vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.05.16 08:48:40 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_010_0.02_D2_accurate_700_realspace_211_e5 PREC = Accurate ENCUT = 700 IBRION = 2 NSW = 800 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE K_sv 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 16.25 optimisation between [QCUT,QGAM] = [ 13.49, 26.98] = [ 50.95,203.80] Ry Optimized for a Real-space Cutoff 1.32 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 11 13.489 11.234 0.17E-04 0.20E-04 0.80E-07 0 11 13.489 12.505 0.23E-04 0.38E-04 0.16E-06 1 10 13.489 167.359 0.66E-04 0.35E-03 0.90E-06 1 10 13.489 168.875 0.66E-04 0.35E-03 0.90E-06 2 10 13.489 3.435 0.39E-04 0.55E-04 0.30E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 18.90 optimisation between [QCUT,QGAM] = [ 13.42, 27.02] = [ 50.41,204.49] Ry Optimized for a Real-space Cutoff 1.21 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 13.417 28.265 0.56E-04 0.73E-04 0.17E-06 0 10 13.417 10.429 0.44E-04 0.56E-04 0.13E-06 1 9 13.417 13.073 0.21E-03 0.21E-03 0.97E-07 1 9 13.417 9.625 0.17E-03 0.17E-03 0.83E-07 2 9 13.417 4.652 0.12E-03 0.52E-05 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 13.49, 26.99] = [ 50.98,203.92] Ry Optimized for a Real-space Cutoff 1.14 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 187.594 0.16E-03 0.14E-03 0.50E-07 0 9 13.493 164.243 0.16E-03 0.13E-03 0.50E-07 1 9 13.493 67.533 0.13E-03 0.15E-03 0.15E-06 1 9 13.493 50.729 0.12E-03 0.15E-03 0.14E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 13.49, 26.99] = [ 50.98,203.92] Ry Optimized for a Real-space Cutoff 1.14 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 168.010 0.15E-03 0.13E-03 0.45E-07 0 9 13.493 164.674 0.15E-03 0.12E-03 0.44E-07 1 9 13.493 69.222 0.13E-03 0.15E-03 0.15E-06 1 9 13.493 56.786 0.13E-03 0.15E-03 0.15E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 13.37, 26.98] = [ 50.04,203.89] Ry Optimized for a Real-space Cutoff 1.07 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.368 20.381 0.21E-03 0.14E-03 0.16E-06 0 9 13.368 15.268 0.22E-03 0.15E-03 0.16E-06 1 8 13.368 5.964 0.23E-03 0.33E-03 0.15E-06 1 8 13.368 5.382 0.20E-03 0.28E-03 0.13E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 13.34, 27.02] = [ 49.83,204.46] Ry Optimized for a Real-space Cutoff 0.98 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 13.340 19.460 0.18E-03 0.41E-04 0.19E-06 0 8 13.340 12.209 0.17E-03 0.45E-04 0.18E-06 1 7 13.340 4.655 0.16E-03 0.30E-03 0.14E-06 PAW_PBE K_sv 06Sep2000 : energy of atom 1 EATOM= -775.0067 kinetic energy error for atom= 0.0005 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0007 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0011 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: kainite_010_0.02_D2_accurate_700_realspa 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 0.450 0.280 0.230- 120 2.77 96 2.92 138 3.07 54 3.08 50 3.10 64 3.19 40 3.49 21 3.91 6 4.35 16 4.80 2 0.550 0.720 0.230- 119 2.77 95 2.92 137 3.07 53 3.08 49 3.10 63 3.19 39 3.49 22 3.91 5 4.35 15 4.80 3 0.414 0.807 0.502- 92 2.83 89 2.90 116 2.92 113 3.05 60 3.23 142 3.26 57 3.30 56 3.30 52 3.37 36 3.51 33 3.59 17 4.02 8 4.30 4 0.586 0.193 0.502- 91 2.83 90 2.90 115 2.92 114 3.05 59 3.23 141 3.26 58 3.30 55 3.30 51 3.37 35 3.51 34 3.59 17 4.02 7 4.30 5 0.944 0.809 0.223- 97 2.67 121 2.90 53 2.99 63 3.02 49 3.04 42 3.41 19 3.94 15 4.29 2 4.35 6 0.056 0.191 0.223- 98 2.67 122 2.90 54 2.99 64 3.02 50 3.04 41 3.41 19 3.94 16 4.29 1 4.35 7 0.943 0.307 0.495- 101 2.79 125 2.82 104 2.91 128 2.93 59 3.11 55 3.12 51 3.22 58 3.33 46 3.42 47 3.49 20 3.93 10 3.99 4 4.30 11 4.45 16 4.85 8 0.057 0.693 0.495- 102 2.79 126 2.82 103 2.91 127 2.93 60 3.11 56 3.12 52 3.22 57 3.33 45 3.42 48 3.49 20 3.93 9 3.99 3 4.30 12 4.45 15 4.85 9 0.844 0.805 0.400- 171 2.80 65 2.83 81 2.83 127 2.86 167 2.93 113 2.99 137 2.99 121 3.05 57 3.08 42 3.50 33 3.51 22 3.66 8 3.99 26 4.02 15 4.03 10 0.156 0.195 0.400- 172 2.80 66 2.83 82 2.83 128 2.86 168 2.93 114 2.99 138 2.99 122 3.05 58 3.08 41 3.50 34 3.51 21 3.66 7 3.99 25 4.02 16 4.03 11 0.164 0.207 0.616- 123 2.68 125 2.79 139 2.86 165 2.94 83 2.97 67 3.07 115 3.10 59 3.35 44 3.41 61 3.47 24 3.63 35 3.64 13 3.80 7 4.45 12 0.836 0.793 0.616- 124 2.68 126 2.79 140 2.86 166 2.94 84 2.97 68 3.07 116 3.10 60 3.35 43 3.41 62 3.47 23 3.63 36 3.64 14 3.80 8 4.45 13 0.854 0.315 0.669- 85 2.80 69 2.81 123 2.84 117 2.86 125 2.89 141 2.96 61 2.97 46 3.42 37 3.45 24 3.74 11 3.80 30 3.93 14 0.146 0.685 0.669- 86 2.80 70 2.81 124 2.84 118 2.86 126 2.89 142 2.96 62 2.97 45 3.42 38 3.45 23 3.74 12 3.80 29 3.93 15 0.165 0.700 0.333- 121 2.69 127 2.71 143 2.80 119 2.90 87 2.97 71 3.01 170 3.05 161 3.08 48 3.45 39 3.51 22 3.67 9 4.03 32 4.05 5 4.29 2 4.80 8 4.85 16 0.835 0.300 0.333- 122 2.69 128 2.71 144 2.80 120 2.90 88 2.97 72 3.01 169 3.05 162 3.08 47 3.45 40 3.51 21 3.67 10 4.03 31 4.05 6 4.29 1 4.80 7 4.85 17 0.500 0.000 0.502- 91 2.03 92 2.03 89 2.10 90 2.10 135 2.13 136 2.13 3 4.02 4 4.02 18 0.500 0.500 0.237- 95 1.94 96 1.94 133 2.01 134 2.01 19 0.000 0.000 0.243- 97 1.91 98 1.91 129 2.02 130 2.02 5 3.94 6 3.94 20 0.000 0.500 0.497- 101 2.01 102 2.01 103 2.09 104 2.09 131 2.18 132 2.18 7 3.93 8 3.93 21 0.489 0.251 0.363- 168 2.01 144 2.04 114 2.05 162 2.06 120 2.10 138 2.14 10 3.66 16 3.67 1 3.91 22 0.511 0.749 0.363- 167 2.01 143 2.04 113 2.05 161 2.06 119 2.10 137 2.14 9 3.66 15 3.67 2 3.91 23 0.482 0.754 0.640- 118 2.02 166 2.05 116 2.07 164 2.08 140 2.11 142 2.13 12 3.63 14 3.74 24 0.518 0.246 0.640- 117 2.02 165 2.05 115 2.07 163 2.08 139 2.11 141 2.13 11 3.63 13 3.74 25 0.242 1.000 0.364- 145 2.00 66 2.06 82 2.09 73 2.12 154 2.12 105 2.14 10 4.02 26 0.758 0.000 0.364- 146 2.00 65 2.06 81 2.09 74 2.12 153 2.12 106 2.14 9 4.02 27 0.752 0.997 0.639- 156 2.05 107 2.06 75 2.10 68 2.11 84 2.12 147 2.14 28 0.248 0.003 0.639- 155 2.05 108 2.06 76 2.10 67 2.11 83 2.12 148 2.14 29 0.244 0.494 0.637- 149 2.01 86 2.06 70 2.07 109 2.09 158 2.17 77 2.18 14 3.93 30 0.756 0.506 0.637- 150 2.01 85 2.06 69 2.07 110 2.09 157 2.17 78 2.18 13 3.93 31 0.746 0.499 0.361- 160 2.01 72 2.06 79 2.06 111 2.08 88 2.14 151 2.21 16 4.05 32 0.254 0.501 0.361- 159 2.01 71 2.06 80 2.06 112 2.08 87 2.14 152 2.21 15 4.05 33 0.520 0.904 0.407- 89 1.47 81 1.48 113 1.49 73 1.51 9 3.51 3 3.59 34 0.480 0.096 0.407- 90 1.47 82 1.48 114 1.49 74 1.51 10 3.51 4 3.59 35 0.482 0.095 0.594- 75 1.47 83 1.48 115 1.49 91 1.50 4 3.51 11 3.64 36 0.518 0.905 0.594- 76 1.47 84 1.48 116 1.49 92 1.50 3 3.51 12 3.64 37 0.527 0.404 0.678- 93 1.45 85 1.49 117 1.50 77 1.54 13 3.45 38 0.473 0.596 0.678- 94 1.45 86 1.49 118 1.50 78 1.54 14 3.45 39 0.484 0.601 0.314- 79 1.46 119 1.48 87 1.48 95 1.52 2 3.49 15 3.51 40 0.516 0.399 0.314- 80 1.46 120 1.48 88 1.48 96 1.52 1 3.49 16 3.51 41 0.987 0.102 0.319- 122 1.47 66 1.47 106 1.49 98 1.54 6 3.41 10 3.50 42 0.013 0.898 0.319- 121 1.47 65 1.47 105 1.49 97 1.54 5 3.41 9 3.50 43 0.026 0.899 0.676- 100 1.47 124 1.47 108 1.51 68 1.53 12 3.41 44 0.974 0.101 0.676- 99 1.47 123 1.47 107 1.51 67 1.53 11 3.41 45 0.985 0.596 0.588- 126 1.48 70 1.48 110 1.49 102 1.52 14 3.42 8 3.42 46 0.015 0.404 0.588- 125 1.48 69 1.48 109 1.49 101 1.52 13 3.42 7 3.42 47 0.017 0.404 0.400- 128 1.47 104 1.47 112 1.50 72 1.51 16 3.45 7 3.49 48 0.983 0.596 0.400- 127 1.47 103 1.47 111 1.50 71 1.51 15 3.45 8 3.49 49 0.262 0.804 0.219- 5 3.04 2 3.10 50 0.738 0.196 0.219- 6 3.04 1 3.10 51 0.279 0.292 0.500- 7 3.22 4 3.37 52 0.721 0.708 0.500- 8 3.22 3 3.37 53 0.643 0.864 0.229- 5 2.99 2 3.08 54 0.357 0.136 0.229- 6 2.99 1 3.08 55 0.623 0.356 0.496- 7 3.12 4 3.30 56 0.377 0.644 0.496- 8 3.12 3 3.30 57 0.148 0.818 0.429- 9 3.08 3 3.30 8 3.33 58 0.852 0.182 0.429- 10 3.08 4 3.30 7 3.33 59 0.893 0.177 0.549- 7 3.11 4 3.23 11 3.35 60 0.107 0.823 0.549- 8 3.11 3 3.23 12 3.35 61 0.135 0.311 0.712- 13 2.97 11 3.47 62 0.865 0.689 0.712- 14 2.97 12 3.47 63 0.868 0.674 0.257- 5 3.02 2 3.19 64 0.132 0.326 0.257- 6 3.02 1 3.19 65 0.917 0.923 0.356- 42 1.47 26 2.06 9 2.83 66 0.083 0.077 0.356- 41 1.47 25 2.06 10 2.83 67 0.060 0.069 0.636- 44 1.53 28 2.11 11 3.07 68 0.940 0.931 0.636- 43 1.53 27 2.11 12 3.07 69 0.924 0.433 0.626- 46 1.48 30 2.07 13 2.81 70 0.076 0.567 0.626- 45 1.48 29 2.07 14 2.81 71 0.073 0.566 0.361- 48 1.51 32 2.06 15 3.01 72 0.927 0.434 0.361- 47 1.51 31 2.06 16 3.01 73 0.424 0.929 0.368- 33 1.51 25 2.12 74 0.576 0.071 0.368- 34 1.51 26 2.12 75 0.573 0.066 0.631- 35 1.47 27 2.10 76 0.427 0.934 0.631- 36 1.47 28 2.10 77 0.436 0.425 0.635- 37 1.54 29 2.18 78 0.564 0.575 0.635- 38 1.54 30 2.18 79 0.586 0.575 0.348- 39 1.46 31 2.06 80 0.414 0.425 0.348- 40 1.46 32 2.06 81 0.660 0.926 0.399- 33 1.48 26 2.09 9 2.83 82 0.340 0.074 0.399- 34 1.48 25 2.09 10 2.83 83 0.337 0.077 0.599- 35 1.48 28 2.12 11 2.97 84 0.663 0.923 0.599- 36 1.48 27 2.12 12 2.97 85 0.664 0.431 0.671- 37 1.49 30 2.06 13 2.80 86 0.336 0.569 0.671- 38 1.49 29 2.06 14 2.80 87 0.349 0.572 0.319- 39 1.48 32 2.14 15 2.97 88 0.651 0.428 0.319- 40 1.48 31 2.14 16 2.97 89 0.464 0.928 0.452- 33 1.47 17 2.10 3 2.90 90 0.536 0.072 0.452- 34 1.47 17 2.10 4 2.90 91 0.540 0.072 0.548- 35 1.50 17 2.03 4 2.83 92 0.460 0.928 0.548- 36 1.50 17 2.03 3 2.83 93 0.457 0.427 0.720- 37 1.45 94 0.543 0.573 0.720- 38 1.45 95 0.541 0.583 0.266- 39 1.52 18 1.94 2 2.92 96 0.459 0.417 0.266- 40 1.52 18 1.94 1 2.92 97 0.946 0.921 0.273- 42 1.54 19 1.91 5 2.67 98 0.054 0.079 0.273- 41 1.54 19 1.91 6 2.67 99 0.044 0.081 0.719- 44 1.47 100 0.956 0.919 0.719- 43 1.47 101 0.953 0.429 0.542- 46 1.52 20 2.01 7 2.79 102 0.047 0.571 0.542- 45 1.52 20 2.01 8 2.79 103 0.035 0.568 0.444- 48 1.47 20 2.09 8 2.91 104 0.965 0.432 0.444- 47 1.47 20 2.09 7 2.91 105 0.147 0.929 0.322- 42 1.49 25 2.14 106 0.853 0.071 0.322- 41 1.49 26 2.14 107 0.832 0.075 0.673- 44 1.51 27 2.06 108 0.168 0.925 0.673- 43 1.51 28 2.06 109 0.158 0.427 0.592- 46 1.49 29 2.09 110 0.842 0.573 0.592- 45 1.49 30 2.09 111 0.837 0.578 0.392- 48 1.50 31 2.08 112 0.163 0.422 0.392- 47 1.50 32 2.08 113 0.532 0.828 0.406- 33 1.49 22 2.05 9 2.99 3 3.05 114 0.468 0.172 0.406- 34 1.49 21 2.05 10 2.99 4 3.05 115 0.478 0.171 0.594- 35 1.49 24 2.07 4 2.92 11 3.10 116 0.522 0.829 0.594- 36 1.49 23 2.07 3 2.92 12 3.10 117 0.556 0.328 0.677- 37 1.50 24 2.02 13 2.86 118 0.444 0.672 0.677- 38 1.50 23 2.02 14 2.86 119 0.463 0.676 0.314- 39 1.48 22 2.10 2 2.77 15 2.90 120 0.537 0.324 0.314- 40 1.48 21 2.10 1 2.77 16 2.90 121 0.032 0.824 0.317- 42 1.47 15 2.69 5 2.90 9 3.05 122 0.968 0.176 0.317- 41 1.47 16 2.69 6 2.90 10 3.05 123 0.954 0.175 0.670- 44 1.47 11 2.68 13 2.84 124 0.046 0.825 0.670- 43 1.47 12 2.68 14 2.84 125 0.020 0.330 0.588- 46 1.48 11 2.79 7 2.82 13 2.89 126 0.980 0.670 0.588- 45 1.48 12 2.79 8 2.82 14 2.89 127 0.983 0.670 0.399- 48 1.47 15 2.71 9 2.86 8 2.93 128 0.017 0.330 0.399- 47 1.47 16 2.71 10 2.86 7 2.93 129 0.183 0.964 0.213- 177 0.98 173 1.00 19 2.02 130 0.817 0.036 0.213- 178 0.98 174 1.00 19 2.02 131 0.221 0.461 0.497- 175 0.99 179 0.99 20 2.18 132 0.779 0.539 0.497- 176 0.99 180 0.99 20 2.18 133 0.701 0.472 0.219- 185 0.99 181 1.01 18 2.01 134 0.299 0.528 0.219- 186 0.99 182 1.01 18 2.01 135 0.721 0.973 0.501- 187 0.99 183 1.01 17 2.13 136 0.279 0.027 0.501- 188 0.99 184 1.01 17 2.13 137 0.673 0.776 0.318- 189 0.99 197 1.00 22 2.14 9 2.99 2 3.07 138 0.327 0.224 0.318- 190 0.99 198 1.00 21 2.14 10 2.99 1 3.07 139 0.370 0.214 0.686- 199 0.97 191 1.03 24 2.11 11 2.86 140 0.630 0.786 0.686- 200 0.97 192 1.03 23 2.11 12 2.86 141 0.674 0.274 0.594- 201 0.98 193 1.00 24 2.13 13 2.96 4 3.26 142 0.326 0.726 0.594- 202 0.98 194 1.00 23 2.13 14 2.96 3 3.26 143 0.362 0.712 0.403- 203 1.00 195 1.02 22 2.04 15 2.80 144 0.638 0.288 0.403- 204 1.00 196 1.02 21 2.04 16 2.80 145 0.165 0.972 0.425- 205 0.99 213 0.99 25 2.00 146 0.835 0.028 0.425- 206 0.99 214 0.99 26 2.00 147 0.843 0.034 0.578- 215 0.99 207 1.00 27 2.14 148 0.157 0.966 0.578- 216 0.99 208 1.00 28 2.14 149 0.185 0.459 0.698- 217 0.99 209 0.99 29 2.01 150 0.815 0.541 0.698- 218 0.99 210 0.99 30 2.01 151 0.843 0.534 0.298- 211 0.99 219 0.99 31 2.21 152 0.157 0.466 0.298- 212 0.99 220 0.99 32 2.21 153 0.652 0.969 0.305- 221 0.98 229 0.99 26 2.12 154 0.348 0.031 0.305- 222 0.98 230 0.99 25 2.12 155 0.307 0.044 0.699- 223 0.97 231 1.01 28 2.05 156 0.693 0.956 0.699- 224 0.97 232 1.01 27 2.05 157 0.658 0.469 0.576- 233 0.98 225 0.99 30 2.17 158 0.342 0.531 0.576- 234 0.98 226 0.99 29 2.17 159 0.333 0.521 0.423- 227 0.98 235 1.00 32 2.01 160 0.667 0.479 0.423- 228 0.98 236 1.00 31 2.01 161 0.366 0.810 0.325- 237 0.98 245 0.99 22 2.06 15 3.08 162 0.634 0.190 0.325- 238 0.98 246 0.99 21 2.06 16 3.08 163 0.654 0.187 0.682- 239 0.97 247 1.01 24 2.08 164 0.346 0.813 0.682- 240 0.97 248 1.01 23 2.08 165 0.368 0.306 0.604- 241 0.98 249 1.00 24 2.05 11 2.94 166 0.632 0.694 0.604- 242 0.98 250 1.00 23 2.05 12 2.94 167 0.664 0.695 0.398- 251 0.99 243 1.00 22 2.01 9 2.93 168 0.336 0.305 0.398- 252 0.99 244 1.00 21 2.01 10 2.93 169 0.810 0.345 0.233- 257 0.99 253 0.99 16 3.05 170 0.190 0.655 0.233- 258 0.99 254 0.99 15 3.05 171 0.834 0.847 0.492- 255 0.99 259 1.00 9 2.80 172 0.166 0.153 0.492- 256 0.99 260 1.00 10 2.80 173 0.215 0.915 0.215- 129 1.00 174 0.785 0.085 0.215- 130 1.00 175 0.236 0.411 0.499- 131 0.99 176 0.764 0.589 0.499- 132 0.99 177 0.263 0.988 0.221- 129 0.98 178 0.737 0.012 0.221- 130 0.98 179 0.264 0.476 0.526- 131 0.99 180 0.736 0.524 0.526- 132 0.99 181 0.736 0.423 0.220- 133 1.01 182 0.264 0.577 0.220- 134 1.01 183 0.756 0.924 0.498- 135 1.01 184 0.244 0.076 0.498- 136 1.01 185 0.761 0.494 0.240- 133 0.99 186 0.239 0.506 0.240- 134 0.99 187 0.765 0.989 0.529- 135 0.99 188 0.235 0.011 0.529- 136 0.99 189 0.746 0.742 0.306- 137 0.99 190 0.254 0.258 0.306- 138 0.99 191 0.291 0.250 0.697- 139 1.03 192 0.709 0.750 0.697- 140 1.03 193 0.752 0.241 0.581- 141 1.00 194 0.248 0.759 0.581- 142 1.00 195 0.287 0.749 0.413- 143 1.02 196 0.713 0.251 0.413- 144 1.02 197 0.658 0.811 0.293- 137 1.00 198 0.342 0.189 0.293- 138 1.00 199 0.424 0.200 0.713- 139 0.97 200 0.576 0.800 0.713- 140 0.97 201 0.647 0.305 0.568- 141 0.98 202 0.353 0.695 0.568- 142 0.98 203 0.383 0.685 0.431- 143 1.00 204 0.617 0.315 0.431- 144 1.00 205 0.154 0.923 0.430- 145 0.99 206 0.846 0.077 0.430- 146 0.99 207 0.935 0.043 0.592- 147 1.00 208 0.065 0.957 0.592- 148 1.00 209 0.150 0.414 0.700- 149 0.99 210 0.850 0.586 0.700- 150 0.99 211 0.935 0.542 0.311- 151 0.99 212 0.065 0.458 0.311- 152 0.99 213 0.207 0.989 0.453- 145 0.99 214 0.793 0.011 0.453- 146 0.99 215 0.809 0.080 0.567- 147 0.99 216 0.191 0.920 0.567- 148 0.99 217 0.274 0.452 0.715- 149 0.99 218 0.726 0.548 0.715- 150 0.99 219 0.810 0.580 0.286- 151 0.99 220 0.190 0.420 0.286- 152 0.99 221 0.563 0.955 0.316- 153 0.98 222 0.437 0.045 0.316- 154 0.98 223 0.364 0.082 0.697- 155 0.97 224 0.636 0.918 0.697- 156 0.97 225 0.571 0.453 0.588- 157 0.99 226 0.429 0.547 0.588- 158 0.99 227 0.361 0.563 0.438- 159 0.98 228 0.639 0.437 0.438- 160 0.98 229 0.685 0.934 0.283- 153 0.99 230 0.315 0.066 0.283- 154 0.99 231 0.215 0.061 0.714- 155 1.01 232 0.785 0.939 0.714- 156 1.01 233 0.707 0.430 0.560- 157 0.98 234 0.293 0.570 0.560- 158 0.98 235 0.295 0.496 0.449- 159 1.00 236 0.705 0.504 0.449- 160 1.00 237 0.329 0.812 0.293- 161 0.98 238 0.671 0.188 0.293- 162 0.98 239 0.714 0.207 0.704- 163 0.97 240 0.286 0.793 0.704- 164 0.97 241 0.344 0.306 0.571- 165 0.98 242 0.656 0.694 0.571- 166 0.98 243 0.668 0.700 0.433- 167 1.00 244 0.332 0.300 0.433- 168 1.00 245 0.350 0.856 0.337- 161 0.99 246 0.650 0.144 0.337- 162 0.99 247 0.709 0.142 0.675- 163 1.01 248 0.291 0.858 0.675- 164 1.01 249 0.368 0.354 0.613- 165 1.00 250 0.632 0.646 0.613- 166 1.00 251 0.717 0.651 0.392- 167 0.99 252 0.283 0.349 0.392- 168 0.99 253 0.789 0.300 0.223- 169 0.99 254 0.211 0.700 0.223- 170 0.99 255 0.790 0.806 0.501- 171 0.99 256 0.210 0.194 0.501- 172 0.99 257 0.913 0.344 0.235- 169 0.99 258 0.087 0.656 0.235- 170 0.99 259 0.926 0.843 0.508- 171 1.00 260 0.074 0.157 0.508- 172 1.00 LATTYP: Found a simple monoclinic cell. ALAT = 9.6018300000 B/A-ratio = 3.0260481596 C/A-ratio = 2.0703449238 COS(beta) = -0.1060974667 Lattice vectors: A1 = ( 9.6018300000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 29.0556000000) A3 = ( -2.1091221500, -19.7668970900, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple monoclinic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 2 operations were pure point group operations) out of a pool of 4 trial point group operations. The static configuration has the point symmetry C_2 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple monoclinic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 2 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic configuration has the point symmetry C_2 . Subroutine INISYM returns: Found 2 space group operations (whereof 2 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 5514.7060 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 -0.011112435 0.000000000 2.109122150 19.766897090 0.000000000 0.000000000 0.050589629 0.000000000 0.000000000 0.000000000 29.055600000 0.000000000 0.000000000 0.034416773 length of vectors 9.601830000 19.879100000 29.055600000 0.104737983 0.050589629 0.034416773 position of ions in fractional coordinates (direct lattice) 0.449771500 0.280167250 0.229969060 0.550228500 0.719832750 0.229969060 0.413688780 0.806593270 0.501959340 0.586311220 0.193406730 0.501959340 0.944397370 0.808611180 0.222632230 0.055602630 0.191388820 0.222632230 0.942716960 0.307202070 0.495433890 0.057283040 0.692797930 0.495433890 0.844263770 0.804804580 0.399812500 0.155736230 0.195195420 0.399812500 0.163586030 0.207289000 0.615978640 0.836413970 0.792711000 0.615978640 0.854375140 0.314778660 0.669133340 0.145624860 0.685221340 0.669133340 0.164814500 0.700046540 0.332622060 0.835185500 0.299953460 0.332622060 0.500000000 0.000000000 0.501785190 0.500000000 0.500000000 0.236571900 0.000000000 0.000000000 0.242901010 1.000000000 0.500000000 0.496925690 0.488695630 0.251033290 0.362531720 0.511304370 0.748966710 0.362531720 0.482246510 0.753727460 0.639706610 0.517753490 0.246272540 0.639706610 0.241964830 0.999686510 0.364403900 0.758035170 0.000313490 0.364403900 0.752353800 0.996841620 0.638716210 0.247646200 0.003158380 0.638716210 0.243606800 0.494373580 0.636506900 0.756393200 0.505626420 0.636506900 0.745695080 0.499181950 0.361037240 0.254304920 0.500818050 0.361037240 0.520041890 0.903642470 0.406586130 0.479958110 0.096357530 0.406586130 0.482046880 0.095331580 0.593891600 0.517953120 0.904668420 0.593891600 0.526945570 0.403963810 0.677849160 0.473054430 0.596036190 0.677849160 0.484340580 0.600960360 0.313603680 0.515659420 0.399039640 0.313603680 0.986696790 0.101917460 0.318644180 0.013303210 0.898082540 0.318644180 0.025792760 0.899197250 0.675793290 0.974207240 0.100802750 0.675793290 0.984795410 0.595830710 0.587920830 0.015204590 0.404169290 0.587920830 0.017393030 0.403668790 0.399982780 0.982606970 0.596331210 0.399982780 0.261865720 0.804252810 0.219420330 0.738134280 0.195747190 0.219420330 0.279296390 0.292224020 0.499757580 0.720703610 0.707775980 0.499757580 0.642667320 0.863609380 0.228838380 0.357332680 0.136390620 0.228838380 0.622647470 0.356383780 0.495698740 0.377352530 0.643616220 0.495698740 0.147998270 0.817932100 0.429467600 0.852001730 0.182067900 0.429467600 0.892728080 0.176564570 0.549351760 0.107271920 0.823435430 0.549351760 0.135339240 0.310873640 0.712281100 0.864660760 0.689126360 0.712281100 0.867657170 0.674129960 0.257087240 0.132342830 0.325870040 0.257087240 0.916610720 0.923007480 0.355630580 0.083389280 0.076992520 0.355630580 0.060346300 0.069021910 0.635583850 0.939653700 0.930978090 0.635583850 0.923701270 0.432983700 0.625655400 0.076298730 0.567016300 0.625655400 0.072747380 0.566127480 0.360824520 0.927252620 0.433872520 0.360824520 0.424009840 0.929325540 0.367959720 0.575990160 0.070674460 0.367959720 0.572634300 0.065541920 0.631210890 0.427365700 0.934458080 0.631210890 0.436449580 0.425425840 0.635452730 0.563550420 0.574574160 0.635452730 0.586173940 0.574579820 0.348206060 0.413826060 0.425420180 0.348206060 0.659937130 0.925892400 0.398596090 0.340062870 0.074107600 0.398596090 0.336933540 0.077052460 0.599053410 0.663066460 0.922947540 0.599053410 0.663804580 0.431388450 0.671180950 0.336195420 0.568611550 0.671180950 0.349470870 0.571765430 0.319252710 0.650529130 0.428234570 0.319252710 0.463932670 0.927674800 0.451522520 0.536067330 0.072325200 0.451522520 0.539656790 0.072271850 0.547921890 0.460343210 0.927728150 0.547921890 0.457216600 0.427216430 0.720062690 0.542783400 0.572783570 0.720062690 0.541284790 0.583162550 0.265724800 0.458715210 0.416837450 0.265724800 0.945894370 0.921150620 0.272540640 0.054105630 0.078849380 0.272540640 0.043974970 0.080678570 0.719298890 0.956025030 0.919321430 0.719298890 0.952819190 0.429349170 0.542296380 0.047180810 0.570650830 0.542296380 0.035397700 0.568436720 0.444456220 0.964602300 0.431563280 0.444456220 0.147414170 0.929225150 0.321952030 0.852585830 0.070774850 0.321952030 0.831822090 0.074815710 0.673089700 0.168177910 0.925184290 0.673089700 0.157561580 0.426568240 0.592363180 0.842438420 0.573431760 0.592363180 0.836872010 0.578351310 0.391660140 0.163127990 0.421648690 0.391660140 0.532445620 0.828135730 0.406487140 0.467554380 0.171864270 0.406487140 0.478475970 0.170602160 0.593986820 0.521524030 0.829397840 0.593986820 0.555564000 0.328266220 0.677182070 0.444436000 0.671733780 0.677182070 0.462684730 0.675875880 0.314497280 0.537315270 0.324124120 0.314497280 0.031801170 0.823935440 0.317303770 0.968198830 0.176064560 0.317303770 0.953635450 0.174812110 0.669611040 0.046364550 0.825187890 0.669611040 0.019763930 0.329764510 0.587519280 0.980236070 0.670235490 0.587519280 0.983499800 0.670228360 0.399364930 0.016500200 0.329771640 0.399364930 0.182684520 0.964138020 0.212640840 0.817315480 0.035861980 0.212640840 0.220844090 0.461199980 0.497280010 0.779155910 0.538800020 0.497280010 0.700574090 0.472443520 0.218599420 0.299425910 0.527556480 0.218599420 0.720613070 0.972989690 0.500843880 0.279386930 0.027010310 0.500843880 0.672911270 0.776118500 0.317659480 0.327088730 0.223881500 0.317659480 0.369839220 0.214380870 0.686231000 0.630160780 0.785619130 0.686231000 0.674203890 0.273793390 0.593598880 0.325796110 0.726206610 0.593598880 0.361727590 0.711822970 0.402502930 0.638272410 0.288177030 0.402502930 0.165316500 0.971695000 0.424584790 0.834683500 0.028305000 0.424584790 0.842831780 0.034311120 0.577885420 0.157168220 0.965688880 0.577885420 0.184993080 0.459044780 0.697600910 0.815006920 0.540955220 0.697600910 0.843198070 0.533773450 0.297542870 0.156801930 0.466226550 0.297542870 0.651644110 0.969410810 0.305243960 0.348355890 0.030589190 0.305243960 0.307462240 0.044005040 0.699434800 0.692537760 0.955994960 0.699434800 0.657626710 0.469038300 0.575662480 0.342373290 0.530961700 0.575662480 0.333247320 0.521267390 0.423058070 0.666752680 0.478732610 0.423058070 0.366228390 0.810108450 0.324822950 0.633771610 0.189891550 0.324822950 0.653800150 0.186556610 0.682170440 0.346199850 0.813443390 0.682170440 0.368364490 0.305610700 0.603682400 0.631635510 0.694389300 0.603682400 0.663704710 0.694970700 0.398466970 0.336295290 0.305029300 0.398466970 0.810302800 0.345499900 0.232603730 0.189697200 0.654500100 0.232603730 0.834171710 0.846519010 0.491842490 0.165828290 0.153480990 0.491842490 0.214570060 0.914886910 0.214785490 0.785429940 0.085113090 0.214785490 0.235956270 0.411332420 0.498665350 0.764043730 0.588667580 0.498665350 0.263396140 0.987592570 0.221208860 0.736603860 0.012407430 0.221208860 0.263980000 0.476280480 0.525854680 0.736020000 0.523719520 0.525854680 0.736081670 0.422862700 0.220468760 0.263918330 0.577137300 0.220468760 0.756240680 0.923633180 0.498089140 0.243759320 0.076366820 0.498089140 0.761488620 0.493940250 0.240273910 0.238511380 0.506059750 0.240273910 0.765421500 0.988693670 0.528995390 0.234578500 0.011306330 0.528995390 0.746133150 0.742023070 0.305504220 0.253866850 0.257976930 0.305504220 0.291215450 0.249847020 0.697467950 0.708784550 0.750152980 0.697467950 0.752124080 0.241290660 0.581411130 0.247875920 0.758709340 0.581411130 0.286937430 0.748934430 0.412641210 0.713062570 0.251065570 0.412641210 0.658415750 0.811061100 0.292978180 0.341584250 0.188938900 0.292978180 0.424193430 0.200148740 0.713443640 0.575806570 0.799851260 0.713443640 0.647395830 0.305430960 0.568370790 0.352604170 0.694569040 0.568370790 0.382798330 0.684740830 0.431077500 0.617201670 0.315259170 0.431077500 0.154333890 0.923308750 0.429526970 0.845666110 0.076691250 0.429526970 0.934528120 0.043190530 0.591563780 0.065471880 0.956809470 0.591563780 0.149889940 0.413876180 0.699938470 0.850110060 0.586123820 0.699938470 0.934774090 0.541982840 0.310662660 0.065225910 0.458017160 0.310662660 0.207075020 0.989205110 0.452930860 0.792924980 0.010794890 0.452930860 0.808800670 0.080308250 0.567413210 0.191199330 0.919691750 0.567413210 0.273883390 0.452447110 0.715204460 0.726116610 0.547552890 0.715204460 0.809972820 0.579528420 0.286059540 0.190027180 0.420471580 0.286059540 0.563083070 0.954913150 0.316462740 0.436916930 0.045086850 0.316462740 0.364224080 0.081572600 0.697356670 0.635775920 0.918427400 0.697356670 0.570686170 0.453124700 0.588021500 0.429313830 0.546875300 0.588021500 0.360562460 0.562525650 0.437510950 0.639437540 0.437474350 0.437510950 0.684604260 0.934025870 0.282672090 0.315395740 0.065974130 0.282672090 0.215025550 0.061484120 0.713750010 0.784974450 0.938515880 0.713750010 0.707301270 0.430006050 0.559982360 0.292698730 0.569993950 0.559982360 0.295427390 0.496138520 0.449107140 0.704572610 0.503861480 0.449107140 0.329473050 0.812009750 0.293169250 0.670526950 0.187990250 0.293169250 0.713653090 0.206812280 0.703955030 0.286346910 0.793187720 0.703955030 0.344284650 0.305782930 0.570828280 0.655715350 0.694217070 0.570828280 0.668198010 0.699770780 0.432638770 0.331801990 0.300229220 0.432638770 0.349869650 0.856373530 0.337291670 0.650130350 0.143626470 0.337291670 0.708584550 0.141753570 0.675126030 0.291415450 0.858246430 0.675126030 0.367709920 0.353684110 0.613418160 0.632290080 0.646315890 0.613418160 0.716756950 0.650537190 0.391900880 0.283243050 0.349462810 0.391900880 0.789171210 0.299922580 0.222804790 0.210828790 0.700077420 0.222804790 0.789929740 0.805767560 0.500927890 0.210070260 0.194232440 0.500927890 0.913381560 0.343529430 0.235480750 0.086618440 0.656470570 0.235480750 0.926294490 0.843036510 0.507868340 0.073705510 0.156963490 0.507868340 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 195 195 196 196 197 197 198 198 199 199 200 200 201 201 202 202 203 203 204 204 205 205 206 206 207 207 208 208 209 209 210 210 211 211 212 212 213 213 214 214 215 215 216 216 217 217 218 218 219 219 220 220 221 221 222 222 223 223 224 224 225 225 226 226 227 227 228 228 229 229 230 230 231 231 232 232 233 233 234 234 235 235 236 236 237 237 238 238 239 239 240 240 241 241 242 242 243 243 244 244 245 245 246 246 247 247 248 248 249 249 250 250 251 251 252 252 253 253 254 254 255 255 256 256 257 257 258 258 259 259 260 260 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.052073407 -0.005556217 0.000000000 0.500000000 -0.000000000 0.000000000 0.000000000 0.050589629 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.034416773 0.000000000 0.000000000 1.000000000 Length of vectors 0.052368991 0.050589629 0.034416773 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 2 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.052073 -0.005556 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 2 k-points in BZ NKDIM = 2 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 = 6736 max aug-charges IRDMAX= 32355 dimension x,y,z NGX = 84 NGY = 180 NGZ = 252 dimension x,y,z NGXF= 168 NGYF= 360 NGZF= 504 support grid NGXF= 168 NGYF= 360 NGZF= 504 ions per type = 16 16 16 16 108 88 NGX,Y,Z is equivalent to a cutoff of 14.54, 15.05, 14.42 a.u. NGXF,Y,Z is equivalent to a cutoff of 29.09, 30.11, 28.84 a.u. SYSTEM = kainite_010_0.02_D2_accurate_700_realspa POSCAR = kainite_010_0.02_D2_accurate_700_realspa Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 700.0 eV 51.45 Ry 7.17 a.u. 20.71 42.88 62.68*2*pi/ulx,y,z ENINI = 700.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00025 -0.00025 -0.00025 -0.00025 ROPT = -0.00025 -0.00025 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 800 number of steps for IOM NBLOCK = 1; KBLOCK = 800 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.211E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 39.10 24.30 32.07 35.45 16.00 1.00 Ionic Valenz ZVAL = 9.00 2.00 6.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 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. = 21.21 143.13 Fermi-wavevector in a.u.,A,eV,Ry = 0.962292 1.818468 12.599066 0.926005 Thomas-Fermi vector in A = 2.091738 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 : 5514.71 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 -0.011112435 0.000000000 2.109122150 19.766897090 0.000000000 0.000000000 0.050589629 0.000000000 0.000000000 0.000000000 29.055600000 0.000000000 0.000000000 0.034416773 length of vectors 9.601830000 19.879100000 29.055600000 0.104737983 0.050589629 0.034416773 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.500 0.05207341 -0.00555622 0.00000000 0.500 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.500 0.50000000 0.00000000 0.00000000 0.500 position of ions in fractional coordinates (direct lattice) 0.44977150 0.28016725 0.22996906 0.55022850 0.71983275 0.22996906 0.41368878 0.80659327 0.50195934 0.58631122 0.19340673 0.50195934 0.94439737 0.80861118 0.22263223 0.05560263 0.19138882 0.22263223 0.94271696 0.30720207 0.49543389 0.05728304 0.69279793 0.49543389 0.84426377 0.80480458 0.39981250 0.15573623 0.19519542 0.39981250 0.16358603 0.20728900 0.61597864 0.83641397 0.79271100 0.61597864 0.85437514 0.31477866 0.66913334 0.14562486 0.68522134 0.66913334 0.16481450 0.70004654 0.33262206 0.83518550 0.29995346 0.33262206 0.50000000 0.00000000 0.50178519 0.50000000 0.50000000 0.23657190 0.00000000 0.00000000 0.24290101 0.00000000 0.50000000 0.49692569 0.48869563 0.25103329 0.36253172 0.51130437 0.74896671 0.36253172 0.48224651 0.75372746 0.63970661 0.51775349 0.24627254 0.63970661 0.24196483 0.99968651 0.36440390 0.75803517 0.00031349 0.36440390 0.75235380 0.99684162 0.63871621 0.24764620 0.00315838 0.63871621 0.24360680 0.49437358 0.63650690 0.75639320 0.50562642 0.63650690 0.74569508 0.49918195 0.36103724 0.25430492 0.50081805 0.36103724 0.52004189 0.90364247 0.40658613 0.47995811 0.09635753 0.40658613 0.48204688 0.09533158 0.59389160 0.51795312 0.90466842 0.59389160 0.52694557 0.40396381 0.67784916 0.47305443 0.59603619 0.67784916 0.48434058 0.60096036 0.31360368 0.51565942 0.39903964 0.31360368 0.98669679 0.10191746 0.31864418 0.01330321 0.89808254 0.31864418 0.02579276 0.89919725 0.67579329 0.97420724 0.10080275 0.67579329 0.98479541 0.59583071 0.58792083 0.01520459 0.40416929 0.58792083 0.01739303 0.40366879 0.39998278 0.98260697 0.59633121 0.39998278 0.26186572 0.80425281 0.21942033 0.73813428 0.19574719 0.21942033 0.27929639 0.29222402 0.49975758 0.72070361 0.70777598 0.49975758 0.64266732 0.86360938 0.22883838 0.35733268 0.13639062 0.22883838 0.62264747 0.35638378 0.49569874 0.37735253 0.64361622 0.49569874 0.14799827 0.81793210 0.42946760 0.85200173 0.18206790 0.42946760 0.89272808 0.17656457 0.54935176 0.10727192 0.82343543 0.54935176 0.13533924 0.31087364 0.71228110 0.86466076 0.68912636 0.71228110 0.86765717 0.67412996 0.25708724 0.13234283 0.32587004 0.25708724 0.91661072 0.92300748 0.35563058 0.08338928 0.07699252 0.35563058 0.06034630 0.06902191 0.63558385 0.93965370 0.93097809 0.63558385 0.92370127 0.43298370 0.62565540 0.07629873 0.56701630 0.62565540 0.07274738 0.56612748 0.36082452 0.92725262 0.43387252 0.36082452 0.42400984 0.92932554 0.36795972 0.57599016 0.07067446 0.36795972 0.57263430 0.06554192 0.63121089 0.42736570 0.93445808 0.63121089 0.43644958 0.42542584 0.63545273 0.56355042 0.57457416 0.63545273 0.58617394 0.57457982 0.34820606 0.41382606 0.42542018 0.34820606 0.65993713 0.92589240 0.39859609 0.34006287 0.07410760 0.39859609 0.33693354 0.07705246 0.59905341 0.66306646 0.92294754 0.59905341 0.66380458 0.43138845 0.67118095 0.33619542 0.56861155 0.67118095 0.34947087 0.57176543 0.31925271 0.65052913 0.42823457 0.31925271 0.46393267 0.92767480 0.45152252 0.53606733 0.07232520 0.45152252 0.53965679 0.07227185 0.54792189 0.46034321 0.92772815 0.54792189 0.45721660 0.42721643 0.72006269 0.54278340 0.57278357 0.72006269 0.54128479 0.58316255 0.26572480 0.45871521 0.41683745 0.26572480 0.94589437 0.92115062 0.27254064 0.05410563 0.07884938 0.27254064 0.04397497 0.08067857 0.71929889 0.95602503 0.91932143 0.71929889 0.95281919 0.42934917 0.54229638 0.04718081 0.57065083 0.54229638 0.03539770 0.56843672 0.44445622 0.96460230 0.43156328 0.44445622 0.14741417 0.92922515 0.32195203 0.85258583 0.07077485 0.32195203 0.83182209 0.07481571 0.67308970 0.16817791 0.92518429 0.67308970 0.15756158 0.42656824 0.59236318 0.84243842 0.57343176 0.59236318 0.83687201 0.57835131 0.39166014 0.16312799 0.42164869 0.39166014 0.53244562 0.82813573 0.40648714 0.46755438 0.17186427 0.40648714 0.47847597 0.17060216 0.59398682 0.52152403 0.82939784 0.59398682 0.55556400 0.32826622 0.67718207 0.44443600 0.67173378 0.67718207 0.46268473 0.67587588 0.31449728 0.53731527 0.32412412 0.31449728 0.03180117 0.82393544 0.31730377 0.96819883 0.17606456 0.31730377 0.95363545 0.17481211 0.66961104 0.04636455 0.82518789 0.66961104 0.01976393 0.32976451 0.58751928 0.98023607 0.67023549 0.58751928 0.98349980 0.67022836 0.39936493 0.01650020 0.32977164 0.39936493 0.18268452 0.96413802 0.21264084 0.81731548 0.03586198 0.21264084 0.22084409 0.46119998 0.49728001 0.77915591 0.53880002 0.49728001 0.70057409 0.47244352 0.21859942 0.29942591 0.52755648 0.21859942 0.72061307 0.97298969 0.50084388 0.27938693 0.02701031 0.50084388 0.67291127 0.77611850 0.31765948 0.32708873 0.22388150 0.31765948 0.36983922 0.21438087 0.68623100 0.63016078 0.78561913 0.68623100 0.67420389 0.27379339 0.59359888 0.32579611 0.72620661 0.59359888 0.36172759 0.71182297 0.40250293 0.63827241 0.28817703 0.40250293 0.16531650 0.97169500 0.42458479 0.83468350 0.02830500 0.42458479 0.84283178 0.03431112 0.57788542 0.15716822 0.96568888 0.57788542 0.18499308 0.45904478 0.69760091 0.81500692 0.54095522 0.69760091 0.84319807 0.53377345 0.29754287 0.15680193 0.46622655 0.29754287 0.65164411 0.96941081 0.30524396 0.34835589 0.03058919 0.30524396 0.30746224 0.04400504 0.69943480 0.69253776 0.95599496 0.69943480 0.65762671 0.46903830 0.57566248 0.34237329 0.53096170 0.57566248 0.33324732 0.52126739 0.42305807 0.66675268 0.47873261 0.42305807 0.36622839 0.81010845 0.32482295 0.63377161 0.18989155 0.32482295 0.65380015 0.18655661 0.68217044 0.34619985 0.81344339 0.68217044 0.36836449 0.30561070 0.60368240 0.63163551 0.69438930 0.60368240 0.66370471 0.69497070 0.39846697 0.33629529 0.30502930 0.39846697 0.81030280 0.34549990 0.23260373 0.18969720 0.65450010 0.23260373 0.83417171 0.84651901 0.49184249 0.16582829 0.15348099 0.49184249 0.21457006 0.91488691 0.21478549 0.78542994 0.08511309 0.21478549 0.23595627 0.41133242 0.49866535 0.76404373 0.58866758 0.49866535 0.26339614 0.98759257 0.22120886 0.73660386 0.01240743 0.22120886 0.26398000 0.47628048 0.52585468 0.73602000 0.52371952 0.52585468 0.73608167 0.42286270 0.22046876 0.26391833 0.57713730 0.22046876 0.75624068 0.92363318 0.49808914 0.24375932 0.07636682 0.49808914 0.76148862 0.49394025 0.24027391 0.23851138 0.50605975 0.24027391 0.76542150 0.98869367 0.52899539 0.23457850 0.01130633 0.52899539 0.74613315 0.74202307 0.30550422 0.25386685 0.25797693 0.30550422 0.29121545 0.24984702 0.69746795 0.70878455 0.75015298 0.69746795 0.75212408 0.24129066 0.58141113 0.24787592 0.75870934 0.58141113 0.28693743 0.74893443 0.41264121 0.71306257 0.25106557 0.41264121 0.65841575 0.81106110 0.29297818 0.34158425 0.18893890 0.29297818 0.42419343 0.20014874 0.71344364 0.57580657 0.79985126 0.71344364 0.64739583 0.30543096 0.56837079 0.35260417 0.69456904 0.56837079 0.38279833 0.68474083 0.43107750 0.61720167 0.31525917 0.43107750 0.15433389 0.92330875 0.42952697 0.84566611 0.07669125 0.42952697 0.93452812 0.04319053 0.59156378 0.06547188 0.95680947 0.59156378 0.14988994 0.41387618 0.69993847 0.85011006 0.58612382 0.69993847 0.93477409 0.54198284 0.31066266 0.06522591 0.45801716 0.31066266 0.20707502 0.98920511 0.45293086 0.79292498 0.01079489 0.45293086 0.80880067 0.08030825 0.56741321 0.19119933 0.91969175 0.56741321 0.27388339 0.45244711 0.71520446 0.72611661 0.54755289 0.71520446 0.80997282 0.57952842 0.28605954 0.19002718 0.42047158 0.28605954 0.56308307 0.95491315 0.31646274 0.43691693 0.04508685 0.31646274 0.36422408 0.08157260 0.69735667 0.63577592 0.91842740 0.69735667 0.57068617 0.45312470 0.58802150 0.42931383 0.54687530 0.58802150 0.36056246 0.56252565 0.43751095 0.63943754 0.43747435 0.43751095 0.68460426 0.93402587 0.28267209 0.31539574 0.06597413 0.28267209 0.21502555 0.06148412 0.71375001 0.78497445 0.93851588 0.71375001 0.70730127 0.43000605 0.55998236 0.29269873 0.56999395 0.55998236 0.29542739 0.49613852 0.44910714 0.70457261 0.50386148 0.44910714 0.32947305 0.81200975 0.29316925 0.67052695 0.18799025 0.29316925 0.71365309 0.20681228 0.70395503 0.28634691 0.79318772 0.70395503 0.34428465 0.30578293 0.57082828 0.65571535 0.69421707 0.57082828 0.66819801 0.69977078 0.43263877 0.33180199 0.30022922 0.43263877 0.34986965 0.85637353 0.33729167 0.65013035 0.14362647 0.33729167 0.70858455 0.14175357 0.67512603 0.29141545 0.85824643 0.67512603 0.36770992 0.35368411 0.61341816 0.63229008 0.64631589 0.61341816 0.71675695 0.65053719 0.39190088 0.28324305 0.34946281 0.39190088 0.78917121 0.29992258 0.22280479 0.21082879 0.70007742 0.22280479 0.78992974 0.80576756 0.50092789 0.21007026 0.19423244 0.50092789 0.91338156 0.34352943 0.23548075 0.08661844 0.65647057 0.23548075 0.92629449 0.84303651 0.50786834 0.07370551 0.15696349 0.50786834 position of ions in cartesian coordinates (Angst): 4.90953643 5.53803720 6.68188902 6.80141572 14.22885989 6.68188902 5.67337307 15.94384616 14.58472980 6.03757908 3.82305093 14.58472980 10.77340275 15.98373398 6.46871302 0.93754940 3.78316311 6.46871302 9.69973468 6.07243170 14.39512893 2.01121747 13.69446539 14.39512893 9.80390836 15.90848931 11.61679208 1.90704379 3.85840778 11.61679208 2.00792307 4.09746033 17.89762897 9.70302908 15.66943676 17.89762897 8.86747149 6.22219738 19.44207067 2.84348066 13.54469971 19.44207067 3.05900447 13.83774791 9.66453353 8.65194768 5.92914918 9.66453353 4.80091500 0.00000000 14.57966977 5.85547608 9.88344855 6.87373850 0.00000000 0.00000000 7.05763459 1.05456108 9.88344855 14.43847408 5.22183223 4.96214921 10.53357664 6.48911992 14.80474788 10.53357664 6.22015229 14.89885314 18.58705938 5.49079986 4.86804395 18.58705938 4.43176612 19.76070037 10.58797396 7.27918603 0.00619672 10.58797396 9.32643403 19.70446572 18.55828271 2.38451812 0.06243137 18.55828271 3.38176535 9.77223168 18.49408988 8.32918680 9.99466541 18.49408988 8.21287310 9.86727823 10.49015363 3.49807905 9.89961886 10.49015363 6.89924617 17.86220771 11.81360396 4.81170598 1.90468938 11.81360396 4.82959814 1.88440953 17.25587677 6.88135401 17.88248756 17.25587677 5.91165080 7.98511106 19.69531405 5.79930135 11.78178603 19.69531405 5.91805472 11.87912159 9.11194308 5.79289743 7.88777550 9.11194308 9.68905121 2.01459194 9.25839784 2.02190094 17.75230515 9.25839784 2.14417453 17.77433950 19.63557952 9.56677762 1.99255759 19.63557952 10.71251786 11.77772433 17.08239247 0.99843429 7.98917276 17.08239247 1.01839170 7.97927943 11.62173966 10.69256045 11.78761766 11.62173966 4.21065754 15.89758253 6.37538934 7.50029461 3.86931456 6.37538934 3.29809261 5.77636213 14.52075634 8.41285954 13.99053496 14.52075634 7.99224003 17.07087774 6.64903643 3.71871212 2.69601935 6.64903643 6.73021208 7.04460150 14.40282431 4.98074007 12.72229559 14.40282431 3.14617294 16.16797965 12.47843880 8.56477921 3.59891744 12.47843880 8.94421951 3.49013368 15.96174500 2.76673264 16.27676341 15.96174500 1.95517485 6.14500725 20.69575473 9.75577730 13.62188984 20.69575473 9.75291908 13.32545754 7.46982401 1.95803307 6.44143955 7.46982401 10.74787583 18.24499387 10.33305988 0.96307632 1.52190322 10.33305988 0.72501055 1.36434899 18.46727011 10.98594160 18.40254810 18.46727011 9.78243808 8.55874424 18.17879304 1.92851407 11.20815285 18.17879304 1.89253998 11.19058364 10.48397292 9.81841217 8.57631345 10.48397292 6.03133148 18.36988231 10.69129044 5.67962067 1.39701478 10.69129044 5.63657312 1.29556039 18.34021114 6.07437903 18.47133670 18.34021114 5.08798973 8.40934880 18.46346034 6.62296242 11.35754829 18.46346034 6.84020155 11.35766017 10.11733600 4.87075060 8.40923692 10.11733600 8.28942430 18.30201979 11.58144855 3.42152785 1.46487730 11.58144855 3.39769162 1.52308805 17.40585626 8.31326053 18.24380904 17.40585626 7.28358967 8.52721110 19.50156521 4.42736248 11.23968599 19.50156521 4.56148302 11.30202841 9.27607904 7.14946913 8.46486868 9.27607904 6.41118210 18.33725230 13.11925773 5.29977005 1.42964479 13.11925773 5.33412292 1.42859022 15.92019927 6.37682923 18.33830687 15.92019927 5.29116770 8.44474321 20.92185350 6.41978445 11.32215388 20.92185350 6.42728559 11.52731411 7.72079350 5.28366656 8.23958298 7.72079350 11.02513611 18.20828951 7.91883182 0.68581604 1.55860758 7.91883182 0.59240115 1.59476499 20.89966083 11.11855100 18.17213210 20.89966083 10.05435773 8.48690086 15.75674670 1.65659442 11.27999623 15.75674670 1.53878517 11.23623015 12.91394215 10.17216698 8.53066694 12.91394215 3.37529515 18.36789791 9.35450940 8.33565700 1.39899918 9.35450940 8.14480977 1.47887444 19.55702509 3.56614238 18.28802265 19.55702509 2.41256403 8.43193050 17.21146761 9.29838812 11.33496659 17.21146761 9.25531633 11.43221083 11.37992036 2.45563582 8.33468626 11.37992036 6.85909174 16.36967375 11.81072774 4.85186041 3.39722334 11.81072774 4.95406572 3.37227534 17.25864345 6.75688643 16.39462175 17.25864345 6.02678464 6.48880459 19.67593135 5.68416751 13.27809250 19.67593135 5.86812491 13.35996897 9.13790717 5.84282724 6.40692812 9.13790717 2.04312991 16.28664705 9.21945142 9.66782224 3.48025004 9.21945142 9.52534557 3.45549299 19.45595053 2.18560658 16.31140410 19.45595053 0.88528353 6.51842113 17.07072519 10.82566862 13.24847596 17.07072519 10.85699136 13.24833502 11.60378766 0.85396079 6.51856207 11.60378766 3.78759056 19.05801702 6.17840719 7.92336159 0.70888007 6.17840719 3.09323450 9.11649254 14.44876906 8.61771765 10.65040455 14.44876906 7.72323441 9.33874244 6.35153731 3.98771774 10.42815465 6.35153731 8.97135830 19.23298707 14.55231944 2.73959385 0.53391002 14.55231944 8.09810834 15.34145452 9.22978679 3.61284381 4.42544257 9.22978679 4.00328876 4.23764460 19.93885344 7.70766339 15.52925249 19.93885344 7.05105484 5.41204576 17.24737162 4.65989731 14.35485133 17.24737162 4.97456842 14.07053139 11.69496413 6.73638373 5.69636570 11.69496413 3.63676438 19.20739507 12.33656582 8.07418777 0.55950202 12.33656582 8.16509381 0.67822438 16.79080761 3.54585834 19.08867271 16.79080761 2.74445362 9.07389093 20.26921300 8.96649853 10.69300616 20.26921300 9.22203793 10.55104486 8.64528661 2.48891422 9.21585223 8.64528661 8.30158178 19.16224372 8.86904640 3.40937037 0.60465337 8.86904640 3.04501216 0.86984310 20.32249777 8.66593999 18.89705399 20.32249777 7.30367894 9.27143181 16.72621875 4.40727321 10.49546528 16.72621875 4.29920071 10.30383885 12.29220606 7.41175144 9.46305824 12.29220606 5.22508042 16.01333036 9.43792571 6.48587173 3.75356673 9.43792571 6.67114857 3.68764531 19.82087144 5.03980358 16.07925178 19.82087144 4.18154351 6.04097526 17.54035434 7.52940864 13.72592183 17.54035434 7.83855789 13.73741431 11.57769689 3.87239426 6.02948278 11.57769689 8.50909123 6.82946097 6.75844094 3.20186092 12.93743612 6.75844094 9.79498694 16.73305416 14.29077865 1.91596521 3.03384293 14.29077865 3.98987349 18.08447540 6.24072128 7.72107866 1.68242169 6.24072128 3.13316231 8.13076562 14.48902094 8.57778984 11.63613147 14.48902094 4.61203832 19.52164070 6.42735615 7.09891383 0.24525639 6.42735615 3.53922479 9.41458723 15.27902324 8.17172736 10.35230986 15.27902324 7.95960015 8.35868347 6.40585210 3.75135200 11.40821362 6.40585210 9.20934965 18.25736202 14.47227882 2.50160250 1.50953507 14.47227882 8.35346460 9.76366609 6.98130262 3.35748755 10.00323100 6.98130262 9.43472284 19.54340603 15.37027845 2.27622931 0.22349106 15.37027845 8.72926096 14.66749366 8.87660841 2.98169119 5.09940343 8.87660841 3.32315913 4.93870033 20.26534977 8.38779302 14.82819676 20.26534977 7.73067903 4.76956764 16.89324923 3.98027312 14.99732945 16.89324923 4.33471862 14.80410980 11.98953794 7.37623353 4.96278729 11.98953794 8.03262303 16.03216130 8.51265681 3.67832912 3.73473579 8.51265681 4.49517134 3.95631955 20.72953303 7.21578081 15.81057754 20.72953303 6.86037591 6.03742235 16.51435433 4.85057624 13.72947474 16.51435433 5.11976654 13.53520152 12.52521541 6.59118561 6.23169557 12.52521541 3.42925871 18.25094904 12.48016383 8.28169344 1.51594805 12.48016383 9.06427424 0.85374276 17.18824057 2.64667791 18.91315433 17.18824057 2.31213314 8.18104786 20.33713221 9.39881901 11.58584923 20.33713221 10.11864991 10.71331902 9.02648998 1.59230224 9.05357807 9.02648998 4.07465355 19.55351561 13.16017790 7.63629860 0.21338148 13.16017790 7.93534645 1.58744491 16.48653126 3.77560570 18.17945218 16.48653126 3.58404797 8.94347546 20.78069471 8.12690418 10.82342163 20.78069471 8.99951755 11.45547864 8.31163157 2.71143460 8.31141845 8.31163157 7.42065639 18.87566997 9.19501479 4.29029576 0.89122712 9.19501479 3.66926428 1.61243719 20.26211646 8.04168787 18.15445990 20.26211646 6.43532693 8.95686931 17.08531750 5.27562522 10.81002778 17.08531750 4.64849475 11.11938663 12.71214316 7.06245740 8.64751046 12.71214316 8.54342837 18.46279325 8.21320718 3.16752378 1.30410384 8.21320718 2.19431630 1.21535027 20.73843479 9.51663585 18.55154682 20.73843479 7.69832184 8.49988534 16.27062346 4.01263031 11.26701175 16.27062346 3.88306032 9.80711907 13.04907742 7.82789183 9.95977802 13.04907742 4.87617197 16.05091316 8.51820846 6.83478018 3.71598393 8.51820846 7.28856801 4.08803706 20.45383577 4.42238414 15.67886003 20.45383577 3.95069623 6.04437971 16.58575817 7.76025592 13.72251738 16.58575817 7.89182575 13.83229699 12.57057905 3.81912640 5.93460010 12.57057905 5.16558528 16.92784744 9.80021185 6.54536687 2.83904965 9.80021185 7.10268398 2.80202823 19.61619188 4.60826817 16.96486886 19.61619188 4.27665113 6.99123740 17.82323269 7.43430102 12.77565969 17.82323269 8.25424078 12.85910169 11.38691521 3.45671137 6.90779540 11.38691521 8.21006116 5.92853877 6.47372686 3.50089099 13.83835832 6.47372686 9.28423328 15.92752444 14.55476040 2.42671887 3.83937265 14.55476040 9.49467999 6.79051089 6.84203448 2.21627216 12.97638620 6.84203448 10.67218920 16.66421594 14.75641934 1.03876295 3.10268115 14.75641934 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 231957 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 231864 maximum and minimum number of plane-waves per node : 231957 231864 maximum number of plane-waves: 231957 maximum index in each direction: IXMAX= 20 IYMAX= 42 IZMAX= 62 IXMIN= -21 IYMIN= -42 IZMIN= -62 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults NGX is ok and might be reduce to 84 NGY is ok and might be reduce to 180 NGZ is ok and might be reduce to 250 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 593357. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 96946. kBytes fftplans : 50838. kBytes grid : 248762. kBytes one-center: 2109. kBytes wavefun : 164702. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 41 NGY = 85 NGZ =125 (NGX =168 NGY =360 NGZ =504) gives a total of 435625 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 6497 Maximum index for augmentation-charges 2121 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.100 Maximum number of real-space cells 5x 3x 2 Maximum number of reciprocal cells 2x 3x 4 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1158420E+05 (-0.5830796E+05) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -327904.85153306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3561.28100796 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.05985511 eigenvalues EBANDS = -2608.27480328 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 11584.19522207 eV energy without entropy = 11584.25507718 energy(sigma->0) = 11584.22514963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.1140876E+05 (-0.1106987E+05) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -327904.85153306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3561.28100796 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14017.09031005 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 175.43957041 eV energy without entropy = 175.43957041 energy(sigma->0) = 175.43957041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1634170E+04 (-0.1628026E+04) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -327904.85153306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3561.28100796 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -15651.26007210 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1458.73019164 eV energy without entropy = -1458.73019164 energy(sigma->0) = -1458.73019164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.4566364E+02 (-0.4548275E+02) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -327904.85153306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3561.28100796 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -15696.92370770 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1504.39382724 eV energy without entropy = -1504.39382724 energy(sigma->0) = -1504.39382724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.2853458E+01 (-0.2851777E+01) number of electron 1120.0000007 magnetization augmentation part 85.0296483 magnetization Broyden mixing: rms(total) = 0.17890E+02 rms(broyden)= 0.17890E+02 rms(prec ) = 0.18031E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -327904.85153306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3561.28100796 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -15699.77716571 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1507.24728525 eV energy without entropy = -1507.24728525 energy(sigma->0) = -1507.24728525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1558333E+03 (-0.6880839E+02) number of electron 1120.0000005 magnetization augmentation part 70.2122481 magnetization Broyden mixing: rms(total) = 0.10531E+02 rms(broyden)= 0.10531E+02 rms(prec ) = 0.10544E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6724 1.6724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -329732.88957579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3680.93028424 PAW double counting = 82364.13671411 -81644.47523557 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13790.50697389 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1351.41397296 eV energy without entropy = -1351.41397296 energy(sigma->0) = -1351.41397296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4568027E+00 (-0.4396248E+01) number of electron 1120.0000005 magnetization augmentation part 69.7956087 magnetization Broyden mixing: rms(total) = 0.15440E+01 rms(broyden)= 0.15440E+01 rms(prec ) = 0.15620E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 1.1099 1.6943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330226.10110835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3705.91690351 PAW double counting = 120627.67446230 -119911.60469380 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13318.23354782 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.95717023 eV energy without entropy = -1350.95717023 energy(sigma->0) = -1350.95717023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.3896101E+00 (-0.2573749E+00) number of electron 1120.0000005 magnetization augmentation part 70.1592059 magnetization Broyden mixing: rms(total) = 0.58030E+00 rms(broyden)= 0.58030E+00 rms(prec ) = 0.59778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5502 1.0432 1.6577 1.9497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330338.94657008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3708.48652718 PAW double counting = 125338.92533408 -124624.61870273 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13205.80496252 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.56756014 eV energy without entropy = -1350.56756014 energy(sigma->0) = -1350.56756014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1687422E+00 (-0.5766343E-01) number of electron 1120.0000005 magnetization augmentation part 70.1070055 magnetization Broyden mixing: rms(total) = 0.15974E+00 rms(broyden)= 0.15974E+00 rms(prec ) = 0.17723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5188 2.2458 1.6969 1.0662 1.0662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330521.12671512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.20416511 PAW double counting = 127491.39265193 -126778.99428869 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13027.26544514 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.39881798 eV energy without entropy = -1350.39881798 energy(sigma->0) = -1350.39881798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.5435672E-01 (-0.1775859E-01) number of electron 1120.0000005 magnetization augmentation part 70.0494529 magnetization Broyden mixing: rms(total) = 0.84736E-01 rms(broyden)= 0.84735E-01 rms(prec ) = 0.99727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5036 2.0775 2.0775 1.3413 1.1128 0.9089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330606.06510207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.99540871 PAW double counting = 128041.10065715 -127328.95877047 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12943.80746850 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.34446126 eV energy without entropy = -1350.34446126 energy(sigma->0) = -1350.34446126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2696654E-01 (-0.6413730E-02) number of electron 1120.0000005 magnetization augmentation part 70.0458446 magnetization Broyden mixing: rms(total) = 0.45545E-01 rms(broyden)= 0.45544E-01 rms(prec ) = 0.59873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5196 2.3738 2.1493 1.3539 1.0422 1.0992 1.0992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330661.16496346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3716.47345429 PAW double counting = 128060.69868222 -127348.35043654 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12889.36504517 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.31749472 eV energy without entropy = -1350.31749472 energy(sigma->0) = -1350.31749472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1833472E-01 (-0.2285379E-02) number of electron 1120.0000005 magnetization augmentation part 70.0418301 magnetization Broyden mixing: rms(total) = 0.21910E-01 rms(broyden)= 0.21909E-01 rms(prec ) = 0.35451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5385 2.4994 2.4994 1.5891 0.9188 1.0887 1.0871 1.0871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330708.95474594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3716.86829961 PAW double counting = 128061.56217989 -127349.09424016 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12842.07146733 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.29916000 eV energy without entropy = -1350.29916000 energy(sigma->0) = -1350.29916000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7668565E-02 (-0.1431845E-02) number of electron 1120.0000005 magnetization augmentation part 70.0415334 magnetization Broyden mixing: rms(total) = 0.14543E-01 rms(broyden)= 0.14542E-01 rms(prec ) = 0.23741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6268 3.1938 2.4902 1.7766 1.2369 0.9286 1.0549 1.1666 1.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330750.18812019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3717.03445055 PAW double counting = 128042.49331807 -127329.90282917 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12801.11912463 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.29149143 eV energy without entropy = -1350.29149143 energy(sigma->0) = -1350.29149143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.9796258E-04 (-0.1237801E-02) number of electron 1120.0000005 magnetization augmentation part 70.0403460 magnetization Broyden mixing: rms(total) = 0.87368E-02 rms(broyden)= 0.87363E-02 rms(prec ) = 0.13003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7085 3.9577 2.3599 2.3599 1.5252 1.1106 1.1106 1.0776 0.9376 0.9376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330794.81585027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3717.15152201 PAW double counting = 128029.19262414 -127316.54205399 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12756.66864522 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.29158940 eV energy without entropy = -1350.29158940 energy(sigma->0) = -1350.29158940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.4294416E-02 (-0.1072881E-02) number of electron 1120.0000005 magnetization augmentation part 70.0384797 magnetization Broyden mixing: rms(total) = 0.86455E-02 rms(broyden)= 0.86452E-02 rms(prec ) = 0.10217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6787 4.5630 2.4998 2.1729 1.5616 1.1096 1.1096 1.1195 0.9991 0.8260 0.8260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330818.06595049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3717.18851261 PAW double counting = 128032.34207156 -127319.71178363 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12733.43954780 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.29588381 eV energy without entropy = -1350.29588381 energy(sigma->0) = -1350.29588381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1555478E-02 (-0.2486712E-03) number of electron 1120.0000005 magnetization augmentation part 70.0376366 magnetization Broyden mixing: rms(total) = 0.72558E-02 rms(broyden)= 0.72557E-02 rms(prec ) = 0.84084E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6491 4.7512 2.5595 2.0651 1.6037 1.1199 1.1199 1.1281 1.0066 0.8312 0.9774 0.9774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330825.15893606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3717.18852238 PAW double counting = 128015.10756642 -127302.47983174 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12726.34557424 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.29743929 eV energy without entropy = -1350.29743929 energy(sigma->0) = -1350.29743929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.1114804E-02 (-0.2697527E-04) number of electron 1120.0000005 magnetization augmentation part 70.0377432 magnetization Broyden mixing: rms(total) = 0.42914E-02 rms(broyden)= 0.42914E-02 rms(prec ) = 0.55546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7071 5.2132 2.6637 1.9486 1.9486 1.1515 1.1515 1.1711 1.1711 1.2605 1.0564 0.8747 0.8747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330828.98875165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3717.18236862 PAW double counting = 128005.78672387 -127293.16377293 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12722.50593593 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.29855409 eV energy without entropy = -1350.29855409 energy(sigma->0) = -1350.29855409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2167216E-02 (-0.1888766E-04) number of electron 1120.0000005 magnetization augmentation part 70.0381110 magnetization Broyden mixing: rms(total) = 0.20849E-02 rms(broyden)= 0.20849E-02 rms(prec ) = 0.31008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7461 5.7705 2.6583 2.4150 2.1782 1.4839 1.0506 1.0506 1.1368 1.1368 1.0868 0.9886 0.8717 0.8717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330835.29652965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3717.16661767 PAW double counting = 127996.77450118 -127284.16331784 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12716.17280660 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.30072131 eV energy without entropy = -1350.30072131 energy(sigma->0) = -1350.30072131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.9969121E-03 (-0.1103867E-04) number of electron 1120.0000005 magnetization augmentation part 70.0382365 magnetization Broyden mixing: rms(total) = 0.20194E-02 rms(broyden)= 0.20194E-02 rms(prec ) = 0.26191E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7266 6.0153 2.9962 2.4695 1.8801 1.4354 1.2475 1.2475 1.1066 1.1066 1.0711 0.9913 0.8848 0.8848 0.8359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330838.86651231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3717.16625567 PAW double counting = 127999.15423404 -127286.54759935 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12712.59891020 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.30171822 eV energy without entropy = -1350.30171822 energy(sigma->0) = -1350.30171822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.6573252E-03 (-0.4432883E-05) number of electron 1120.0000005 magnetization augmentation part 70.0376189 magnetization Broyden mixing: rms(total) = 0.99647E-03 rms(broyden)= 0.99644E-03 rms(prec ) = 0.16104E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7412 6.2043 3.2511 2.3286 2.2000 1.2672 1.2672 1.4539 1.0594 1.0594 1.2115 1.0581 1.0581 0.9352 0.9352 0.8293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330840.89612838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3717.16756543 PAW double counting = 128002.57861273 -127289.97256307 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12710.57067619 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.30237555 eV energy without entropy = -1350.30237555 energy(sigma->0) = -1350.30237555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.6985746E-03 (-0.2163335E-05) number of electron 1120.0000005 magnetization augmentation part 70.0378175 magnetization Broyden mixing: rms(total) = 0.65049E-03 rms(broyden)= 0.65048E-03 rms(prec ) = 0.10686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8065 6.5187 3.9848 2.4529 2.4529 1.7899 1.2729 1.2729 1.0923 1.0923 1.1909 1.1909 0.9271 0.9271 0.9409 0.9409 0.8560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330842.80616176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3717.16625477 PAW double counting = 128001.02728934 -127288.41664947 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12708.66462093 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.30307412 eV energy without entropy = -1350.30307412 energy(sigma->0) = -1350.30307412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6343279E-03 (-0.2753605E-05) number of electron 1120.0000005 magnetization augmentation part 70.0377783 magnetization Broyden mixing: rms(total) = 0.50607E-03 rms(broyden)= 0.50606E-03 rms(prec ) = 0.67569E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8612 6.8427 4.6444 2.6947 2.3996 1.9282 1.3245 1.3245 1.0813 1.0813 1.2581 1.2581 1.0478 1.0478 1.0553 0.9048 0.9048 0.8425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330844.62835530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3717.17013653 PAW double counting = 128001.93573698 -127289.32178238 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12706.85025820 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.30370845 eV energy without entropy = -1350.30370845 energy(sigma->0) = -1350.30370845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.3281916E-03 (-0.1217641E-05) number of electron 1120.0000005 magnetization augmentation part 70.0376779 magnetization Broyden mixing: rms(total) = 0.28412E-03 rms(broyden)= 0.28410E-03 rms(prec ) = 0.37715E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8645 7.1340 5.0157 2.8267 2.4569 1.8813 1.3388 1.3388 1.0842 1.0842 1.2981 1.2498 1.2498 1.0071 1.0071 1.0104 0.8478 0.8649 0.8649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330845.42995713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3717.17295272 PAW double counting = 128002.08570911 -127289.47121864 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12706.05233663 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.30403664 eV energy without entropy = -1350.30403664 energy(sigma->0) = -1350.30403664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1498271E-03 (-0.2555623E-06) number of electron 1120.0000005 magnetization augmentation part 70.0377006 magnetization Broyden mixing: rms(total) = 0.24811E-03 rms(broyden)= 0.24810E-03 rms(prec ) = 0.29559E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9236 7.5862 5.4735 3.1668 2.4866 2.2088 1.6353 1.3906 1.3906 1.0947 1.0947 1.1624 1.1624 1.0505 1.0505 1.0618 0.8921 0.8921 0.8748 0.8748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330845.70306831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3717.17258085 PAW double counting = 128001.56167893 -127288.94673331 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12705.77945856 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.30418647 eV energy without entropy = -1350.30418647 energy(sigma->0) = -1350.30418647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1185693E-03 (-0.1914142E-06) number of electron 1120.0000005 magnetization augmentation part 70.0377112 magnetization Broyden mixing: rms(total) = 0.12992E-03 rms(broyden)= 0.12992E-03 rms(prec ) = 0.15816E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9602 8.1979 5.8130 3.3888 2.6126 2.2829 1.8221 1.4221 1.4221 1.0860 1.0860 1.0933 1.0933 1.0936 1.0936 1.0399 1.0399 0.9285 0.9285 0.9137 0.8454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330845.90005350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3717.17256328 PAW double counting = 128001.56290382 -127288.94796827 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12705.58256430 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.30430504 eV energy without entropy = -1350.30430504 energy(sigma->0) = -1350.30430504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5523427E-04 (-0.8886204E-08) number of electron 1120.0000005 magnetization augmentation part 70.0377007 magnetization Broyden mixing: rms(total) = 0.89017E-04 rms(broyden)= 0.89016E-04 rms(prec ) = 0.10472E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9636 8.4249 5.9918 3.6122 2.6463 2.2418 1.9980 1.4539 1.4539 1.4095 1.1691 1.1691 1.0946 1.0946 1.0865 1.0095 1.0095 0.9332 0.9332 0.8990 0.8023 0.8023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330845.97589357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3717.17225593 PAW double counting = 128001.44353339 -127288.82901328 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12705.50605668 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.30436027 eV energy without entropy = -1350.30436027 energy(sigma->0) = -1350.30436027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2589414E-04 ( 0.6970559E-07) number of electron 1120.0000005 magnetization augmentation part 70.0376909 magnetization Broyden mixing: rms(total) = 0.51087E-04 rms(broyden)= 0.51085E-04 rms(prec ) = 0.62526E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9610 8.5787 6.1742 3.7771 2.6370 2.4094 2.0049 1.4548 1.4548 1.5398 1.0927 1.0927 1.1817 1.1817 0.9901 0.9901 1.0716 1.0716 1.0287 0.9038 0.8234 0.8411 0.8411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330845.99945223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3717.17224235 PAW double counting = 128001.53185658 -127288.91751663 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12705.48233017 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.30438617 eV energy without entropy = -1350.30438617 energy(sigma->0) = -1350.30438617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1442882E-04 ( 0.9309787E-07) number of electron 1120.0000005 magnetization augmentation part 70.0376893 magnetization Broyden mixing: rms(total) = 0.33140E-04 rms(broyden)= 0.33139E-04 rms(prec ) = 0.40903E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9799 8.8156 6.3436 4.1181 2.8134 2.4357 2.0499 1.7315 1.4526 1.4526 1.4173 1.1739 1.1739 1.0972 1.0972 1.1193 0.9883 0.9883 0.9534 0.9534 0.8984 0.8984 0.8485 0.7182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330846.00656331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3717.17211315 PAW double counting = 128001.60618245 -127288.99192674 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12705.47502007 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.30440059 eV energy without entropy = -1350.30440059 energy(sigma->0) = -1350.30440059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7603317E-05 ( 0.1117086E-06) number of electron 1120.0000005 magnetization augmentation part 70.0376893 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 264970.60407470 -Hartree energ DENC = -330846.01171161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3717.17192406 PAW double counting = 128001.58500575 -127288.97072060 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12705.46971974 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.30440820 eV energy without entropy = -1350.30440820 energy(sigma->0) = -1350.30440820 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5077 2 -39.5077 3 -38.0465 4 -38.0465 5 -39.1739 6 -39.1739 7 -37.6659 8 -37.6659 9 -37.9859 10 -37.9859 11 -37.2479 12 -37.2479 13 -36.9814 14 -36.9814 15 -38.5125 16 -38.5125 17 -41.7949 18 -43.8096 19 -43.3661 20 -41.8937 21 -42.3211 22 -42.3211 23 -41.1350 24 -41.1350 25 -42.1606 26 -42.1606 27 -41.1126 28 -41.1126 29 -40.9201 30 -40.9201 31 -42.6270 32 -42.6270 33 -98.1807 34 -98.1807 35 -97.3217 36 -97.3217 37 -96.4782 38 -96.4782 39 -98.9246 40 -98.9246 41 -98.2726 42 -98.2726 43 -96.3448 44 -96.3448 45 -96.9113 46 -96.9113 47 -98.1490 48 -98.1490 49 -97.1268 50 -97.1268 51 -96.3869 52 -96.3869 53 -96.6120 54 -96.6120 55 -95.9532 56 -95.9532 57 -95.8935 58 -95.8935 59 -95.7691 60 -95.7691 61 -94.3880 62 -94.3880 63 -97.2955 64 -97.2955 65 -77.7654 66 -77.7654 67 -76.2041 68 -76.2041 69 -76.4549 70 -76.4549 71 -77.9052 72 -77.9052 73 -77.8677 74 -77.8677 75 -76.7908 76 -76.7908 77 -76.3662 78 -76.3662 79 -78.3514 80 -78.3514 81 -77.6451 82 -77.6451 83 -76.8256 84 -76.8256 85 -76.1169 86 -76.1169 87 -78.4369 88 -78.4369 89 -77.6523 90 -77.6523 91 -76.9833 92 -76.9833 93 -75.6830 94 -75.6830 95 -78.6929 96 -78.6929 97 -78.1169 98 -78.1169 99 -75.6992 100 -75.6992 101 -76.6703 102 -76.6703 103 -77.6736 104 -77.6736 105 -77.8755 106 -77.8755 107 -76.2091 108 -76.2091 109 -76.5104 110 -76.5104 111 -77.8515 112 -77.8515 113 -77.7884 114 -77.7884 115 -76.9187 116 -76.9187 117 -76.1887 118 -76.1887 119 -78.4963 120 -78.4963 121 -77.6606 122 -77.6606 123 -75.7661 124 -75.7661 125 -76.2689 126 -76.2689 127 -77.4866 128 -77.4866 129 -79.6508 130 -79.6508 131 -78.3561 132 -78.3561 133 -79.3381 134 -79.3381 135 -77.7111 136 -77.7111 137 -78.8268 138 -78.8268 139 -77.0775 140 -77.0775 141 -77.5929 142 -77.5929 143 -77.8600 144 -77.8600 145 -77.3132 146 -77.3132 147 -77.5821 148 -77.5821 149 -76.1109 150 -76.1109 151 -79.0123 152 -79.0123 153 -78.3856 154 -78.3856 155 -76.8466 156 -76.8466 157 -77.7569 158 -77.7569 159 -77.8845 160 -77.8845 161 -78.5286 162 -78.5286 163 -77.3618 164 -77.3618 165 -77.2051 166 -77.2051 167 -78.0676 168 -78.0676 169 -78.8880 170 -78.8880 171 -77.6650 172 -77.6650 173 -42.7036 174 -42.7036 175 -41.7167 176 -41.7167 177 -43.2904 178 -43.2904 179 -41.5982 180 -41.5982 181 -42.2272 182 -42.2272 183 -40.6810 184 -40.6810 185 -42.8823 186 -42.8823 187 -41.0919 188 -41.0919 189 -42.3820 190 -42.3820 191 -39.5336 192 -39.5336 193 -40.7799 194 -40.7799 195 -40.8602 196 -40.8602 197 -42.0797 198 -42.0797 199 -41.1633 200 -41.1633 201 -41.3422 202 -41.3422 203 -41.1897 204 -41.1897 205 -40.7797 206 -40.7797 207 -40.8258 208 -40.8258 209 -39.3937 210 -39.3937 211 -42.5721 212 -42.5721 213 -40.6420 214 -40.6420 215 -41.0789 216 -41.0789 217 -39.5276 218 -39.5276 219 -42.4047 220 -42.4047 221 -42.0831 222 -42.0831 223 -40.8957 224 -40.8957 225 -41.1074 226 -41.1074 227 -41.5008 228 -41.5008 229 -41.8098 230 -41.8098 231 -39.7604 232 -39.7604 233 -41.4372 234 -41.4372 235 -41.1078 236 -41.1078 237 -42.1114 238 -42.1114 239 -41.4619 240 -41.4619 241 -40.9166 242 -40.9166 243 -41.3439 244 -41.3439 245 -41.8808 246 -41.8808 247 -40.1675 248 -40.1675 249 -40.3549 250 -40.3549 251 -41.4546 252 -41.4546 253 -42.3953 254 -42.3953 255 -41.2653 256 -41.2653 257 -42.4011 258 -42.4011 259 -40.9729 260 -40.9729 E-fermi : -1.7149 XC(G=0): -5.0686 alpha+bet : -4.2727 Fermi energy: -1.7148595829 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2265 2.00000 2 -32.2265 2.00000 3 -31.9106 2.00000 4 -31.9106 2.00000 5 -31.2428 2.00000 6 -31.2428 2.00000 7 -30.7634 2.00000 8 -30.7634 2.00000 9 -30.7204 2.00000 10 -30.7204 2.00000 11 -30.4007 2.00000 12 -30.4006 2.00000 13 -29.9714 2.00000 14 -29.9714 2.00000 15 -29.7137 2.00000 16 -29.7137 2.00000 17 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-20.5893 2.00000 117 -20.5806 2.00000 118 -20.5659 2.00000 119 -20.5487 2.00000 120 -20.5276 2.00000 121 -20.5143 2.00000 122 -20.4598 2.00000 123 -20.4522 2.00000 124 -20.4374 2.00000 125 -16.9360 2.00000 126 -16.9355 2.00000 127 -16.7352 2.00000 128 -16.7347 2.00000 129 -16.3141 2.00000 130 -16.3133 2.00000 131 -16.0111 2.00000 132 -16.0111 2.00000 133 -15.7814 2.00000 134 -15.7811 2.00000 135 -15.6837 2.00000 136 -15.6834 2.00000 137 -15.6462 2.00000 138 -15.6457 2.00000 139 -15.6076 2.00000 140 -15.6073 2.00000 141 -15.5342 2.00000 142 -15.5341 2.00000 143 -15.4489 2.00000 144 -15.4487 2.00000 145 -15.4274 2.00000 146 -15.4273 2.00000 147 -15.4050 2.00000 148 -15.4046 2.00000 149 -15.2426 2.00000 150 -15.2420 2.00000 151 -14.7991 2.00000 152 -14.7984 2.00000 153 -14.7796 2.00000 154 -14.7789 2.00000 155 -14.7552 2.00000 156 -14.7542 2.00000 157 -14.2872 2.00000 158 -14.2863 2.00000 159 -14.2800 2.00000 160 -14.2797 2.00000 161 -14.2603 2.00000 162 -14.2600 2.00000 163 -14.2542 2.00000 164 -14.2534 2.00000 165 -14.2368 2.00000 166 -14.2367 2.00000 167 -14.1896 2.00000 168 -14.1891 2.00000 169 -14.1126 2.00000 170 -14.1125 2.00000 171 -13.9222 2.00000 172 -13.9218 2.00000 173 -13.9013 2.00000 174 -13.9000 2.00000 175 -13.8842 2.00000 176 -13.8836 2.00000 177 -13.5225 2.00000 178 -13.5222 2.00000 179 -13.5040 2.00000 180 -13.5035 2.00000 181 -13.4514 2.00000 182 -13.4509 2.00000 183 -13.2939 2.00000 184 -13.2933 2.00000 185 -13.2427 2.00000 186 -13.2341 2.00000 187 -13.2336 2.00000 188 -13.1079 2.00000 189 -13.1076 2.00000 190 -13.0696 2.00000 191 -12.6665 2.00000 192 -12.5075 2.00000 193 -12.4784 2.00000 194 -12.3841 2.00000 195 -12.2511 2.00000 196 -12.2126 2.00000 197 -11.9764 2.00000 198 -11.9418 2.00000 199 -11.8378 2.00000 200 -11.7931 2.00000 201 -11.6530 2.00000 202 -11.4696 2.00000 203 -11.4578 2.00000 204 -11.3877 2.00000 205 -11.3791 2.00000 206 -11.2765 2.00000 207 -11.2096 2.00000 208 -11.2060 2.00000 209 -11.1699 2.00000 210 -11.1259 2.00000 211 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-9.6185 2.00000 260 -9.5534 2.00000 261 -9.5512 2.00000 262 -9.5330 2.00000 263 -9.4826 2.00000 264 -9.4516 2.00000 265 -9.4444 2.00000 266 -9.4168 2.00000 267 -9.4130 2.00000 268 -9.3862 2.00000 269 -9.3406 2.00000 270 -9.3359 2.00000 271 -9.3200 2.00000 272 -9.3052 2.00000 273 -9.1745 2.00000 274 -9.1286 2.00000 275 -9.1016 2.00000 276 -9.0981 2.00000 277 -9.0144 2.00000 278 -9.0016 2.00000 279 -8.9148 2.00000 280 -8.8903 2.00000 281 -8.8613 2.00000 282 -8.8447 2.00000 283 -8.8148 2.00000 284 -8.7503 2.00000 285 -8.7128 2.00000 286 -8.6937 2.00000 287 -8.6097 2.00000 288 -8.5030 2.00000 289 -8.4790 2.00000 290 -8.4772 2.00000 291 -8.4734 2.00000 292 -8.3839 2.00000 293 -8.3238 2.00000 294 -8.2873 2.00000 295 -8.2558 2.00000 296 -8.2180 2.00000 297 -8.1902 2.00000 298 -8.1820 2.00000 299 -8.1262 2.00000 300 -8.0929 2.00000 301 -8.0602 2.00000 302 -8.0191 2.00000 303 -8.0089 2.00000 304 -7.9654 2.00000 305 -7.9474 2.00000 306 -7.9341 2.00000 307 -7.9160 2.00000 308 -7.8243 2.00000 309 -7.8045 2.00000 310 -7.8031 2.00000 311 -7.7520 2.00000 312 -7.7235 2.00000 313 -7.7197 2.00000 314 -7.6446 2.00000 315 -7.6299 2.00000 316 -7.5855 2.00000 317 -7.5825 2.00000 318 -7.5663 2.00000 319 -7.5526 2.00000 320 -7.4609 2.00000 321 -7.4338 2.00000 322 -7.3680 2.00000 323 -7.3634 2.00000 324 -7.3618 2.00000 325 -7.3418 2.00000 326 -7.3124 2.00000 327 -7.3041 2.00000 328 -7.2469 2.00000 329 -7.1954 2.00000 330 -7.1922 2.00000 331 -7.1464 2.00000 332 -7.1271 2.00000 333 -7.1139 2.00000 334 -7.0789 2.00000 335 -7.0434 2.00000 336 -7.0357 2.00000 337 -7.0319 2.00000 338 -6.9837 2.00000 339 -6.9573 2.00000 340 -6.9118 2.00000 341 -6.8961 2.00000 342 -6.8900 2.00000 343 -6.8637 2.00000 344 -6.8365 2.00000 345 -6.7952 2.00000 346 -6.7700 2.00000 347 -6.7163 2.00000 348 -6.7095 2.00000 349 -6.6987 2.00000 350 -6.6841 2.00000 351 -6.6743 2.00000 352 -6.6468 2.00000 353 -6.5887 2.00000 354 -6.5347 2.00000 355 -6.5132 2.00000 356 -6.4743 2.00000 357 -6.4324 2.00000 358 -6.4266 2.00000 359 -6.4151 2.00000 360 -6.4115 2.00000 361 -6.4091 2.00000 362 -6.4018 2.00000 363 -6.3699 2.00000 364 -6.3547 2.00000 365 -6.3426 2.00000 366 -6.2949 2.00000 367 -6.2770 2.00000 368 -6.2478 2.00000 369 -6.2410 2.00000 370 -6.1885 2.00000 371 -6.1691 2.00000 372 -6.1606 2.00000 373 -6.1460 2.00000 374 -6.1168 2.00000 375 -6.0863 2.00000 376 -6.0822 2.00000 377 -6.0767 2.00000 378 -6.0516 2.00000 379 -6.0489 2.00000 380 -6.0367 2.00000 381 -6.0301 2.00000 382 -5.9909 2.00000 383 -5.9793 2.00000 384 -5.9606 2.00000 385 -5.9539 2.00000 386 -5.9321 2.00000 387 -5.9319 2.00000 388 -5.8891 2.00000 389 -5.8449 2.00000 390 -5.8369 2.00000 391 -5.8169 2.00000 392 -5.8003 2.00000 393 -5.7708 2.00000 394 -5.7634 2.00000 395 -5.7326 2.00000 396 -5.6686 2.00000 397 -5.6537 2.00000 398 -5.5917 2.00000 399 -5.5453 2.00000 400 -5.5354 2.00000 401 -5.5025 2.00000 402 -5.4970 2.00000 403 -5.4230 2.00000 404 -5.4113 2.00000 405 -5.3947 2.00000 406 -5.3758 2.00000 407 -5.3746 2.00000 408 -5.2852 2.00000 409 -5.2786 2.00000 410 -5.2546 2.00000 411 -5.2208 2.00000 412 -5.2037 2.00000 413 -5.1952 2.00000 414 -5.1943 2.00000 415 -5.1667 2.00000 416 -5.1440 2.00000 417 -5.1367 2.00000 418 -5.1249 2.00000 419 -5.1004 2.00000 420 -5.0895 2.00000 421 -5.0808 2.00000 422 -5.0746 2.00000 423 -5.0620 2.00000 424 -5.0487 2.00000 425 -5.0407 2.00000 426 -5.0305 2.00000 427 -5.0139 2.00000 428 -4.9855 2.00000 429 -4.9780 2.00000 430 -4.9742 2.00000 431 -4.9561 2.00000 432 -4.9551 2.00000 433 -4.9484 2.00000 434 -4.9384 2.00000 435 -4.9323 2.00000 436 -4.8745 2.00000 437 -4.8659 2.00000 438 -4.8519 2.00000 439 -4.8468 2.00000 440 -4.8306 2.00000 441 -4.8181 2.00000 442 -4.8149 2.00000 443 -4.7682 2.00000 444 -4.7593 2.00000 445 -4.7557 2.00000 446 -4.7471 2.00000 447 -4.7431 2.00000 448 -4.7363 2.00000 449 -4.7007 2.00000 450 -4.6913 2.00000 451 -4.6752 2.00000 452 -4.6641 2.00000 453 -4.6553 2.00000 454 -4.6544 2.00000 455 -4.6300 2.00000 456 -4.6090 2.00000 457 -4.5957 2.00000 458 -4.5549 2.00000 459 -4.5314 2.00000 460 -4.5298 2.00000 461 -4.5196 2.00000 462 -4.5156 2.00000 463 -4.4883 2.00000 464 -4.4870 2.00000 465 -4.4679 2.00000 466 -4.4629 2.00000 467 -4.4616 2.00000 468 -4.4223 2.00000 469 -4.4202 2.00000 470 -4.4000 2.00000 471 -4.3832 2.00000 472 -4.3805 2.00000 473 -4.3707 2.00000 474 -4.3552 2.00000 475 -4.3537 2.00000 476 -4.3324 2.00000 477 -4.3055 2.00000 478 -4.2996 2.00000 479 -4.2665 2.00000 480 -4.2554 2.00000 481 -4.2504 2.00000 482 -4.2498 2.00000 483 -4.2296 2.00000 484 -4.2288 2.00000 485 -4.2081 2.00000 486 -4.2046 2.00000 487 -4.1881 2.00000 488 -4.1723 2.00000 489 -4.1676 2.00000 490 -4.1537 2.00000 491 -4.1475 2.00000 492 -4.1443 2.00000 493 -4.1333 2.00000 494 -4.1181 2.00000 495 -4.1103 2.00000 496 -4.0960 2.00000 497 -4.0857 2.00000 498 -4.0845 2.00000 499 -4.0679 2.00000 500 -4.0379 2.00000 501 -4.0071 2.00000 502 -3.9947 2.00000 503 -3.9777 2.00000 504 -3.9491 2.00000 505 -3.9395 2.00000 506 -3.9277 2.00000 507 -3.9205 2.00000 508 -3.8813 2.00000 509 -3.8774 2.00000 510 -3.8355 2.00000 511 -3.8338 2.00000 512 -3.8273 2.00000 513 -3.8053 2.00000 514 -3.7994 2.00000 515 -3.7841 2.00000 516 -3.7324 2.00000 517 -3.7210 2.00000 518 -3.7041 2.00000 519 -3.6170 2.00000 520 -3.6139 2.00000 521 -3.5966 2.00000 522 -3.5737 2.00000 523 -3.5680 2.00000 524 -3.4881 2.00000 525 -3.4724 2.00000 526 -3.3851 2.00000 527 -3.3795 2.00000 528 -3.3669 2.00000 529 -3.3441 2.00000 530 -3.3088 2.00000 531 -3.2833 2.00000 532 -3.2382 2.00000 533 -3.2121 2.00000 534 -3.1639 2.00000 535 -3.0697 2.00000 536 -3.0648 2.00000 537 -3.0217 2.00000 538 -3.0007 2.00000 539 -2.9920 2.00000 540 -2.9539 2.00000 541 -2.8538 2.00000 542 -2.8499 2.00000 543 -2.7941 2.00000 544 -2.7260 2.00000 545 -2.7157 2.00000 546 -2.6909 2.00000 547 -2.5956 2.00000 548 -2.4978 2.00000 549 -2.4557 2.00000 550 -2.4494 2.00000 551 -2.3849 2.00000 552 -2.3760 2.00000 553 -2.2745 2.00000 554 -2.2109 2.00000 555 -2.1952 2.00000 556 -2.1389 2.00000 557 -2.0271 2.00000 558 -2.0123 2.00000 559 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-0.00000 Hartree311362.45539313738.71933************ -285.35099 -0.00000 -0.00000 E(xc) -5019.89538 -5013.20116 -5022.49756 -1.29812 0.00000 -0.00000 Local ************************600611.87306 635.26375 0.00000 0.00000 n-local -1370.73847 -1358.10100 -1379.44593 3.43366 -0.00000 0.00000 augment 326.21722 308.42881 328.70163 -0.16392 0.00000 0.00000 Kinetic 20580.53330 20264.58311 20626.78454 6.16826 0.00000 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -24.83578 -24.24068 -22.75811 -0.60001 0.00000 -0.00000 ------------------------------------------------------------------------------------- Total -1.48436 -3.76818 -6.65327 -3.39627 0.00000 0.00000 in kB -0.43125 -1.09476 -1.93296 -0.98671 0.00000 0.00000 external pressure = -1.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 5514.71 direct lattice vectors reciprocal lattice vectors 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0.021588 -0.015627 3.54586 19.08867 16.79081 -0.011635 -0.021588 -0.015627 2.74445 9.07389 20.26921 -0.000755 -0.021419 0.026468 8.96650 10.69301 20.26921 0.000755 0.021419 0.026468 9.22204 10.55104 8.64529 -0.010982 0.003508 -0.007938 2.48891 9.21585 8.64529 0.010982 -0.003508 -0.007938 8.30158 19.16224 8.86905 -0.006653 0.013072 0.019872 3.40937 0.60465 8.86905 0.006653 -0.013072 0.019872 3.04501 0.86984 20.32250 0.022088 -0.008927 -0.000978 8.66594 18.89705 20.32250 -0.022088 0.008927 -0.000978 7.30368 9.27143 16.72622 -0.004166 -0.002059 -0.012918 4.40727 10.49547 16.72622 0.004166 0.002059 -0.012918 4.29920 10.30384 12.29221 0.013087 0.016723 0.031837 7.41175 9.46306 12.29221 -0.013087 -0.016723 0.031837 5.22508 16.01333 9.43793 0.007263 0.000978 -0.001494 6.48587 3.75357 9.43793 -0.007263 -0.000978 -0.001494 6.67115 3.68765 19.82087 0.002782 -0.007599 -0.020762 5.03980 16.07925 19.82087 -0.002782 0.007599 -0.020762 4.18154 6.04098 17.54035 -0.016106 -0.013358 -0.017418 7.52941 13.72592 17.54035 0.016106 0.013358 -0.017418 7.83856 13.73741 11.57770 0.013885 0.005590 0.002460 3.87239 6.02948 11.57770 -0.013885 -0.005590 0.002460 8.50909 6.82946 6.75844 0.008078 0.005164 -0.007878 3.20186 12.93744 6.75844 -0.008078 -0.005164 -0.007878 9.79499 16.73305 14.29078 0.010075 0.008849 0.011084 1.91597 3.03384 14.29078 -0.010075 -0.008849 0.011084 3.98987 18.08448 6.24072 0.000627 -0.006481 -0.000731 7.72108 1.68242 6.24072 -0.000627 0.006481 -0.000731 3.13316 8.13077 14.48902 0.017913 0.009699 -0.016975 8.57779 11.63613 14.48902 -0.017913 -0.009699 -0.016975 4.61204 19.52164 6.42736 -0.008767 0.003516 -0.016484 7.09891 0.24526 6.42736 0.008767 -0.003516 -0.016484 3.53922 9.41459 15.27902 0.009228 -0.009849 -0.004817 8.17173 10.35231 15.27902 -0.009228 0.009849 -0.004817 7.95960 8.35868 6.40585 0.000399 0.011483 0.011765 3.75135 11.40821 6.40585 -0.000399 -0.011483 0.011765 9.20935 18.25736 14.47228 0.004953 -0.007039 0.005321 2.50160 1.50954 14.47228 -0.004953 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20.45384 0.004109 -0.004081 -0.010910 3.95070 6.04438 16.58576 -0.006369 0.003678 0.017165 7.76026 13.72252 16.58576 0.006369 -0.003678 0.017165 7.89183 13.83230 12.57058 0.011271 -0.011128 -0.018758 3.81913 5.93460 12.57058 -0.011271 0.011128 -0.018758 5.16559 16.92785 9.80021 -0.007199 0.013747 0.007800 6.54537 2.83905 9.80021 0.007199 -0.013747 0.007800 7.10268 2.80203 19.61619 -0.009235 -0.004057 -0.007759 4.60827 16.96487 19.61619 0.009235 0.004057 -0.007759 4.27665 6.99124 17.82323 -0.007205 0.009569 -0.007606 7.43430 12.77566 17.82323 0.007205 -0.009569 -0.007606 8.25424 12.85910 11.38692 -0.002055 -0.002374 0.009851 3.45671 6.90780 11.38692 0.002055 0.002374 0.009851 8.21006 5.92854 6.47373 0.004173 0.006051 0.012225 3.50089 13.83836 6.47373 -0.004173 -0.006051 0.012225 9.28423 15.92752 14.55476 -0.001620 0.007508 0.005832 2.42672 3.83937 14.55476 0.001620 -0.007508 0.005832 9.49468 6.79051 6.84203 -0.004929 -0.005986 0.002176 2.21627 12.97639 6.84203 0.004929 0.005986 0.002176 10.67219 16.66422 14.75642 -0.000296 0.011391 -0.001423 1.03876 3.10268 14.75642 0.000296 -0.011391 -0.001423 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.038408 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1809702917 eV energy without entropy= -1372.1809702917 energy(sigma->0) = -1372.18097029 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.4803382E-03 (-0.1121813E+00) number of electron 1120.0000004 magnetization augmentation part 70.0385533 magnetization free energy = -0.135030488093E+04 energy without entropy= -0.135030488093E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.2321725E-02 (-0.3101461E-02) number of electron 1120.0000004 magnetization augmentation part 70.0386175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0574 1.0574 free energy = -0.135030720266E+04 energy without entropy= -0.135030720266E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3726962E-03 (-0.1153087E-03) number of electron 1120.0000004 magnetization augmentation part 70.0386843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 1.0581 1.5932 free energy = -0.135030682996E+04 energy without entropy= -0.135030682996E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.9660667E-04 (-0.5740548E-04) number of electron 1120.0000004 magnetization augmentation part 70.0387087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3340 2.0272 0.9874 0.9874 free energy = -0.135030673335E+04 energy without entropy= -0.135030673335E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.1363453E-04 (-0.1064034E-04) number of electron 1120.0000004 magnetization augmentation part 70.0387169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 2.3642 1.0740 1.0740 0.8416 free energy = -0.135030671972E+04 energy without entropy= -0.135030671972E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1488006E-05 (-0.2336469E-05) number of electron 1120.0000004 magnetization augmentation part 70.0387169 magnetization free energy = -0.135030671823E+04 energy without entropy= -0.135030671823E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5077 2 -39.5077 3 -38.0382 4 -38.0382 5 -39.1777 6 -39.1777 7 -37.6628 8 -37.6628 9 -37.9817 10 -37.9817 11 -37.2420 12 -37.2420 13 -36.9819 14 -36.9819 15 -38.5135 16 -38.5135 17 -41.7794 18 -43.8246 19 -43.3744 20 -41.8887 21 -42.3222 22 -42.3222 23 -41.1358 24 -41.1358 25 -42.1540 26 -42.1540 27 -41.1107 28 -41.1107 29 -40.9184 30 -40.9184 31 -42.6324 32 -42.6324 33 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11.52878 7.72092 -0.003356 -0.018658 -0.032324 5.28347 8.23811 7.72092 0.003356 0.018658 -0.032324 11.02608 18.20774 7.91925 -0.018151 -0.000173 -0.036857 0.68487 1.55916 7.91925 0.018151 0.000173 -0.036857 0.59158 1.59491 20.89930 0.032844 -0.019333 0.086831 11.11937 18.17199 20.89930 -0.032844 0.019333 0.086831 10.05339 8.48801 15.75550 -0.009426 -0.010107 0.006319 1.65756 11.27888 15.75550 0.009426 0.010107 0.006319 1.53862 11.23555 12.91412 -0.002298 -0.007581 -0.015694 10.17233 8.53135 12.91412 0.002298 0.007581 -0.015694 3.37425 18.36730 9.35427 -0.022172 -0.013779 -0.007508 8.33671 1.39959 9.35427 0.022172 0.013779 -0.007508 8.14463 1.47764 19.55770 0.014801 -0.002288 0.025566 3.56632 18.28925 19.55770 -0.014801 0.002288 0.025566 2.41264 8.43187 17.21216 -0.027394 -0.009541 -0.017052 9.29831 11.33503 17.21216 0.027394 0.009541 -0.017052 9.25535 11.43319 11.38045 -0.015105 -0.005150 -0.001627 2.45561 8.33371 11.38045 0.015105 0.005150 -0.001627 6.85859 16.37022 11.81055 0.000767 0.001581 0.004943 4.85237 3.39668 11.81055 -0.000767 -0.001581 0.004943 4.95319 3.37295 17.25797 -0.028885 -0.033380 0.002069 6.75776 16.39395 17.25797 0.028885 0.033380 0.002069 6.02683 6.49021 19.67581 -0.001318 -0.056391 -0.008826 5.68412 13.27668 19.67581 0.001318 0.056391 -0.008826 5.86874 13.35933 9.13716 -0.001976 -0.030194 -0.003616 5.84221 6.40757 9.13716 0.001976 0.030194 -0.003616 2.04359 16.28623 9.21832 -0.011221 -0.018119 -0.013153 9.66736 3.48067 9.21832 0.011221 0.018119 -0.013153 9.52592 3.45569 19.45531 0.000557 -0.007059 0.012376 2.18504 16.31120 19.45531 -0.000557 0.007059 0.012376 0.88582 6.51918 17.07194 0.002086 -0.042142 -0.010061 10.82513 13.24772 17.07194 -0.002086 0.042142 -0.010061 10.85609 13.24936 11.60378 -0.011925 -0.043589 0.001530 0.85486 6.51754 11.60378 0.011925 0.043589 0.001530 3.78784 19.05914 6.17773 -0.029690 -0.054678 -0.020377 7.92311 0.70776 6.17773 0.029690 0.054678 -0.020377 3.09327 9.11553 14.44865 0.003740 0.045252 0.004733 8.61769 10.65137 14.44865 -0.003740 -0.045252 0.004733 7.72314 9.33850 6.35066 -0.002350 0.020563 -0.001495 3.98781 10.42839 6.35066 0.002350 -0.020563 -0.001495 8.96989 19.23378 14.55338 0.008584 -0.032339 0.034133 2.74106 0.53312 14.55338 -0.008584 0.032339 0.034133 8.09760 15.34167 9.22980 0.001039 -0.003501 -0.004136 3.61335 4.42522 9.22980 -0.001039 0.003501 -0.004136 4.00397 4.23680 19.93838 -0.019122 0.014234 -0.000119 7.70698 15.53009 19.93838 0.019122 -0.014234 -0.000119 7.05175 5.41125 17.24825 -0.022971 0.064825 -0.041812 4.65920 14.35565 17.24825 0.022971 -0.064825 -0.041812 4.97315 14.07154 11.69746 0.056895 -0.031377 -0.062784 6.73781 5.69536 11.69746 -0.056895 0.031377 -0.062784 3.63733 19.20737 12.33632 0.007425 0.005687 -0.015437 8.07362 0.55953 12.33632 -0.007425 -0.005687 -0.015437 8.16566 0.67927 16.79005 0.011735 -0.004090 -0.000890 3.54530 19.08763 16.79005 -0.011735 0.004090 -0.000890 2.74442 9.07286 20.27049 0.000870 0.005344 0.000782 8.96653 10.69404 20.27049 -0.000870 -0.005344 0.000782 9.22151 10.55121 8.64490 -0.026083 -0.031129 -0.002475 2.48944 9.21568 8.64490 0.026083 0.031129 -0.002475 8.30126 19.16287 8.87001 -0.005026 -0.004744 0.001420 3.40969 0.60402 8.87001 0.005026 0.004744 0.001420 3.04608 0.86941 20.32245 -0.033301 0.012871 0.026019 8.66487 18.89748 20.32245 0.033301 -0.012871 0.026019 7.30348 9.27133 16.72560 -0.001418 0.045754 0.005463 4.40747 10.49556 16.72560 0.001418 -0.045754 0.005463 4.29983 10.30465 12.29374 0.001389 -0.000887 -0.002889 7.41112 9.46225 12.29374 -0.001389 0.000887 -0.002889 5.22543 16.01338 9.43785 -0.016775 0.026217 -0.041306 6.48552 3.75352 9.43785 0.016775 -0.026217 -0.041306 6.67128 3.68728 19.81987 0.004464 0.019115 -0.001116 5.03967 16.07962 19.81987 -0.004464 -0.019115 -0.001116 4.18077 6.04033 17.53951 0.012834 0.031585 0.075373 7.53019 13.72657 17.53951 -0.012834 -0.031585 0.075373 7.83923 13.73768 11.57782 0.002420 0.002564 -0.038027 3.87172 6.02921 11.57782 -0.002420 -0.002564 -0.038027 8.50948 6.82971 6.75806 -0.011320 0.011624 -0.005071 3.20147 12.93719 6.75806 0.011320 -0.011624 -0.005071 9.79547 16.73348 14.29131 -0.022946 0.009161 -0.001680 1.91548 3.03342 14.29131 0.022946 -0.009161 -0.001680 3.98990 18.08416 6.24069 -0.009137 0.044673 -0.004293 7.72105 1.68273 6.24069 0.009137 -0.044673 -0.004293 3.13403 8.13123 14.48820 0.019455 -0.049891 -0.013289 8.57693 11.63566 14.48820 -0.019455 0.049891 -0.013289 4.61162 19.52181 6.42656 0.033199 0.027194 -0.004366 7.09934 0.24509 6.42656 -0.033199 -0.027194 -0.004366 3.53967 9.41411 15.27879 0.004039 -0.014973 -0.014311 8.17128 10.35278 15.27879 -0.004039 0.014973 -0.014311 7.95962 8.35924 6.40642 0.002376 -0.014602 0.005535 3.75133 11.40766 6.40642 -0.002376 0.014602 0.005535 9.20959 18.25702 14.47254 -0.008256 0.043855 0.011774 2.50136 1.50987 14.47254 0.008256 -0.043855 0.011774 8.35288 9.76316 6.98145 -0.015059 -0.008018 -0.004124 3.35807 10.00374 6.98145 0.015059 0.008018 -0.004124 9.43504 19.54471 15.37100 -0.010056 0.017859 -0.007404 2.27591 0.22219 15.37100 0.010056 -0.017859 -0.007404 8.72930 14.66787 8.87660 -0.007017 0.012658 0.005628 2.98165 5.09903 8.87660 0.007017 -0.012658 0.005628 3.32308 4.93836 20.26613 0.012345 -0.023708 -0.001387 8.38788 14.82853 20.26613 -0.012345 0.023708 -0.001387 7.73096 4.76986 16.89317 0.022711 -0.014089 -0.007977 3.98000 14.99703 16.89317 -0.022711 0.014089 -0.007977 4.33619 14.80386 11.98865 -0.040125 0.064667 0.029862 7.37476 4.96304 11.98865 0.040125 -0.064667 0.029862 8.03286 16.03244 8.51276 0.001724 0.007796 0.002069 3.67809 3.73446 8.51276 -0.001724 -0.007796 0.002069 4.49520 3.95659 20.72942 0.012752 -0.005284 0.011471 7.21575 15.81031 20.72942 -0.012752 0.005284 0.011471 6.86017 6.03795 16.51379 0.011826 -0.046416 0.054845 4.85078 13.72895 16.51379 -0.011826 0.046416 0.054845 5.11967 13.53525 12.52490 -0.002945 -0.019607 0.046782 6.59128 6.23165 12.52490 0.002945 0.019607 0.046782 3.42895 18.25149 12.48018 -0.010406 -0.003015 -0.002280 8.28200 1.51541 12.48018 0.010406 0.003015 -0.002280 9.06466 0.85409 17.18863 0.001500 0.013147 0.006142 2.64629 18.91281 17.18863 -0.001500 -0.013147 0.006142 2.31096 8.18053 20.33683 -0.008531 -0.009393 0.001823 9.39999 11.58636 20.33683 0.008531 0.009393 0.001823 10.11743 10.71318 9.02649 -0.004049 0.000941 0.005870 1.59352 9.05371 9.02649 0.004049 -0.000941 0.005870 4.07411 19.55260 13.16041 -0.001411 -0.009081 0.012137 7.63684 0.21430 13.16041 0.001411 0.009081 0.012137 7.93492 1.58806 16.48658 -0.006773 0.027312 -0.002788 3.77603 18.17884 16.48658 0.006773 -0.027312 -0.002788 3.58503 8.94403 20.78082 0.009337 -0.003613 0.002529 8.12592 10.82287 20.78082 -0.009337 0.003613 0.002529 8.99854 11.45510 8.31239 -0.026457 0.022068 0.004205 2.71242 8.31180 8.31239 0.026457 -0.022068 0.004205 7.42023 18.87548 9.19517 -0.008017 -0.002716 0.005835 4.29073 0.89142 9.19517 0.008017 0.002716 0.005835 3.66951 1.61266 20.26083 0.003545 0.006187 -0.024016 8.04144 18.15424 20.26083 -0.003545 -0.006187 -0.024016 6.43614 8.95660 17.08470 -0.017002 -0.010785 -0.000889 5.27481 10.81029 17.08470 0.017002 0.010785 -0.000889 4.64970 11.12062 12.71194 0.021080 0.021918 0.012063 7.06125 8.64627 12.71194 -0.021080 -0.021918 0.012063 8.54375 18.46362 8.21370 0.001897 0.027363 0.018907 3.16720 1.30327 8.21370 -0.001897 -0.027363 0.018907 2.19396 1.21543 20.73919 0.047863 -0.021388 -0.013986 9.51699 18.55146 20.73919 -0.047863 0.021388 -0.013986 7.69759 8.50034 16.27136 0.012752 -0.034918 -0.015780 4.01336 11.26655 16.27136 -0.012752 0.034918 -0.015780 3.88203 9.80706 13.04923 -0.011803 0.014762 0.008833 7.82893 9.95984 13.04923 0.011803 -0.014762 0.008833 4.87605 16.05078 8.51698 0.016343 -0.002450 0.025816 6.83490 3.71611 8.51698 -0.016343 0.002450 0.025816 7.28837 4.08823 20.45331 -0.012244 -0.007266 -0.022041 4.42258 15.67866 20.45331 0.012244 0.007266 -0.022041 3.95039 6.04456 16.58659 -0.022981 -0.000550 -0.056206 7.76056 13.72234 16.58659 0.022981 0.000550 -0.056206 7.89237 13.83176 12.56967 0.012095 -0.001606 0.022276 3.81858 5.93514 12.56967 -0.012095 0.001606 0.022276 5.16524 16.92851 9.80059 -0.003889 -0.012733 -0.003669 6.54571 2.83839 9.80059 0.003889 0.012733 -0.003669 7.10224 2.80183 19.61582 0.003442 -0.021771 -0.011110 4.60871 16.96506 19.61582 -0.003442 0.021771 -0.011110 4.27630 6.99170 17.82287 -0.011195 -0.031208 -0.017184 7.43465 12.77520 17.82287 0.011195 0.031208 -0.017184 8.25414 12.85899 11.38739 -0.000265 -0.002070 0.004014 3.45681 6.90791 11.38739 0.000265 0.002070 0.004014 8.21026 5.92883 6.47432 -0.000427 -0.001705 0.008844 3.50069 13.83807 6.47432 0.000427 0.001705 0.008844 9.28416 15.92789 14.55504 0.005193 0.015466 0.004136 2.42680 3.83901 14.55504 -0.005193 -0.015466 0.004136 9.49444 6.79022 6.84214 0.018748 -0.004743 0.004340 2.21651 12.97667 6.84214 -0.018748 0.004743 0.004340 10.67217 16.66477 14.75635 0.023961 0.007795 0.012796 1.03878 3.10213 14.75635 -0.023961 -0.007795 0.012796 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.026852 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1827779575 eV energy without entropy= -1372.1827779575 energy(sigma->0) = -1372.18277796 d Force = 0.1795474E-02[-0.334E-02, 0.693E-02] d Energy = 0.1807666E-02-0.122E-04 d Force = 0.5207618E+01[ 0.520E+01, 0.522E+01] d Ewald = 0.5207618E+01 0.215E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.001808 1 .order -0.001795 -0.006932 0.003341 (g-gl).g = 0.693E-02 g.g = 0.693E-02 gl.gl = 0.000E+00 g(Force) = 0.693E-02 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.67478 (harmonic = 0.67478) maximal distance =0.00168425 next E = -1372.183309 (d E = -0.00234) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.1766816E-03 (-0.1183762E-01) number of electron 1120.0000004 magnetization augmentation part 70.0384764 magnetization free energy = -0.135030689640E+04 energy without entropy= -0.135030689640E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.2441306E-03 (-0.3275920E-03) number of electron 1120.0000004 magnetization augmentation part 70.0385151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0478 1.0478 free energy = -0.135030714053E+04 energy without entropy= -0.135030714053E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3608469E-04 (-0.1234229E-04) number of electron 1120.0000004 magnetization augmentation part 70.0384042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3138 1.0660 1.5617 free energy = -0.135030710445E+04 energy without entropy= -0.135030710445E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6376664E-05 (-0.6236461E-05) number of electron 1120.0000004 magnetization augmentation part 70.0384042 magnetization free energy = -0.135030709807E+04 energy without entropy= -0.135030709807E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5083 2 -39.5083 3 -38.0390 4 -38.0390 5 -39.1773 6 -39.1773 7 -37.6626 8 -37.6626 9 -37.9820 10 -37.9820 11 -37.2428 12 -37.2428 13 -36.9818 14 -36.9818 15 -38.5136 16 -38.5136 17 -41.7820 18 -43.8221 19 -43.3730 20 -41.8897 21 -42.3216 22 -42.3216 23 -41.1353 24 -41.1353 25 -42.1553 26 -42.1553 27 -41.1107 28 -41.1107 29 -40.9181 30 -40.9181 31 -42.6316 32 -42.6316 33 -98.1766 34 -98.1766 35 -97.3178 36 -97.3178 37 -96.4781 38 -96.4781 39 -98.9291 40 -98.9291 41 -98.2734 42 -98.2734 43 -96.3429 44 -96.3429 45 -96.9084 46 -96.9084 47 -98.1482 48 -98.1482 49 -97.1305 50 -97.1305 51 -96.3794 52 -96.3794 53 -96.6138 54 -96.6138 55 -95.9496 56 -95.9496 57 -95.8841 58 -95.8841 59 -95.7609 60 -95.7609 61 -94.3881 62 -94.3881 63 -97.2957 64 -97.2957 65 -77.7642 66 -77.7642 67 -76.1917 68 -76.1917 69 -76.4478 70 -76.4478 71 -77.9085 72 -77.9085 73 -77.8603 74 -77.8603 75 -76.7986 76 -76.7986 77 -76.3639 78 -76.3639 79 -78.3500 80 -78.3500 81 -77.6421 82 -77.6421 83 -76.8265 84 -76.8265 85 -76.1145 86 -76.1145 87 -78.4525 88 -78.4525 89 -77.6507 90 -77.6507 91 -76.9676 92 -76.9676 93 -75.6786 94 -75.6786 95 -78.7049 96 -78.7049 97 -78.1258 98 -78.1258 99 -75.7127 100 -75.7127 101 -76.6741 102 -76.6741 103 -77.6727 104 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-0.006019 9.25534 11.43287 11.38028 -0.009637 0.003683 0.002409 2.45562 8.33403 11.38028 0.009637 -0.003683 0.002409 6.85875 16.37004 11.81061 -0.003458 0.005040 0.001701 4.85220 3.39686 11.81061 0.003458 -0.005040 0.001701 4.95347 3.37273 17.25819 -0.025921 -0.017052 -0.002787 6.75748 16.39417 17.25819 0.025921 0.017052 -0.002787 6.02682 6.48976 19.67585 -0.000594 -0.026488 -0.006959 5.68413 13.27714 19.67585 0.000594 0.026488 -0.006959 5.86854 13.35953 9.13740 0.003635 -0.026888 -0.008443 5.84241 6.40736 9.13740 -0.003635 0.026888 -0.008443 2.04344 16.28636 9.21869 -0.004146 -0.015181 -0.017707 9.66751 3.48053 9.21869 0.004146 0.015181 -0.017707 9.52573 3.45563 19.45552 0.004513 -0.003188 0.003855 2.18522 16.31127 19.45552 -0.004513 0.003188 0.003855 0.88565 6.51893 17.07155 0.005644 -0.022082 0.002441 10.82530 13.24797 17.07155 -0.005644 0.022082 0.002441 10.85638 13.24902 11.60379 -0.014889 -0.021157 0.000450 0.85457 6.51787 11.60379 0.014889 0.021157 0.000450 3.78776 19.05877 6.17795 -0.017684 -0.028066 -0.019116 7.92319 0.70812 6.17795 0.017684 0.028066 -0.019116 3.09326 9.11584 14.44869 0.003013 0.022870 0.001846 8.61770 10.65106 14.44869 -0.003013 -0.022870 0.001846 7.72317 9.33858 6.35094 -0.002142 0.011898 -0.007014 3.98778 10.42832 6.35094 0.002142 -0.011898 -0.007014 8.97037 19.23352 14.55304 -0.005767 -0.015697 0.030707 2.74059 0.53338 14.55304 0.005767 0.015697 0.030707 8.09777 15.34160 9.22980 -0.002946 -0.000836 -0.002926 3.61318 4.42529 9.22980 0.002946 0.000836 -0.002926 4.00375 4.23708 19.93854 -0.007543 0.003146 -0.003226 7.70720 15.52982 19.93854 0.007543 -0.003146 -0.003226 7.05153 5.41151 17.24796 -0.010126 0.037524 -0.020955 4.65943 14.35539 17.24796 0.010126 -0.037524 -0.020955 4.97361 14.07121 11.69665 0.027760 -0.013743 -0.024011 6.73734 5.69569 11.69665 -0.027760 0.013743 -0.024011 3.63714 19.20738 12.33640 0.009127 0.003612 -0.012977 8.07381 0.55952 12.33640 -0.009127 -0.003612 -0.012977 8.16547 0.67893 16.79030 0.011728 0.004192 -0.005941 3.54548 19.08797 16.79030 -0.011728 -0.004192 -0.005941 2.74443 9.07319 20.27007 0.000259 -0.004198 0.010184 8.96652 10.69370 20.27007 -0.000259 0.004198 0.010184 9.22168 10.55116 8.64503 -0.021819 -0.019405 -0.004746 2.48927 9.21574 8.64503 0.021819 0.019405 -0.004746 8.30137 19.16267 8.86969 -0.005656 0.001387 0.007891 3.40959 0.60423 8.86969 0.005656 -0.001387 0.007891 3.04573 0.86955 20.32247 -0.013929 0.005335 0.017211 8.66522 18.89734 20.32247 0.013929 -0.005335 0.017211 7.30354 9.27136 16.72580 -0.002446 0.029346 -0.000505 4.40741 10.49553 16.72580 0.002446 -0.029346 -0.000505 4.29963 10.30438 12.29324 0.005841 0.005984 0.008159 7.41133 9.46251 12.29324 -0.005841 -0.005984 0.008159 5.22532 16.01336 9.43788 -0.008773 0.017659 -0.028522 6.48564 3.75353 9.43788 0.008773 -0.017659 -0.028522 6.67124 3.68740 19.82020 0.004665 0.010304 -0.008191 5.03971 16.07950 19.82020 -0.004665 -0.010304 -0.008191 4.18102 6.04054 17.53979 0.002147 0.015931 0.044290 7.52993 13.72636 17.53979 -0.002147 -0.015931 0.044290 7.83901 13.73760 11.57778 0.005967 0.003607 -0.024784 3.87194 6.02930 11.57778 -0.005967 -0.003607 -0.024784 8.50935 6.82963 6.75818 -0.004555 0.009590 -0.006371 3.20160 12.93727 6.75818 0.004555 -0.009590 -0.006371 9.79531 16.73334 14.29114 -0.012100 0.008993 0.002499 1.91564 3.03355 14.29114 0.012100 -0.008993 0.002499 3.98989 18.08426 6.24070 -0.005922 0.028030 -0.003106 7.72106 1.68263 6.24070 0.005922 -0.028030 -0.003106 3.13375 8.13108 14.48847 0.018976 -0.030569 -0.014413 8.57721 11.63582 14.48847 -0.018976 0.030569 -0.014413 4.61175 19.52176 6.42682 0.019505 0.019530 -0.008368 7.09920 0.24514 6.42682 -0.019505 -0.019530 -0.008368 3.53953 9.41427 15.27887 0.005706 -0.013448 -0.011211 8.17143 10.35263 15.27887 -0.005706 0.013448 -0.011211 7.95961 8.35906 6.40624 0.001879 -0.006391 0.007428 3.75134 11.40784 6.40624 -0.001879 0.006391 0.007428 9.20951 18.25713 14.47245 -0.004005 0.027291 0.009756 2.50144 1.50976 14.47245 0.004005 -0.027291 0.009756 8.35307 9.76332 6.98140 -0.013968 -0.008805 -0.001829 3.35788 10.00357 6.98140 0.013968 0.008805 -0.001829 9.43494 19.54429 15.37076 -0.004659 0.020966 -0.000082 2.27601 0.22261 15.37076 0.004659 -0.020966 -0.000082 8.72929 14.66774 8.87660 -0.004562 0.011161 0.003891 2.98167 5.09915 8.87660 0.004562 -0.011161 0.003891 3.32310 4.93847 20.26588 0.007495 -0.018081 0.004337 8.38785 14.82842 20.26588 -0.007495 0.018081 0.004337 7.73087 4.76977 16.89319 0.017435 -0.007800 -0.006030 3.98009 14.99713 16.89319 -0.017435 0.007800 -0.006030 4.33571 14.80394 11.98894 -0.017164 0.042043 0.014340 7.37524 4.96296 11.98894 0.017164 -0.042043 0.014340 8.03278 16.03235 8.51273 0.002687 0.006995 0.002393 3.67817 3.73455 8.51273 -0.002687 -0.006995 0.002393 4.49519 3.95650 20.72946 0.008747 -0.001725 0.006891 7.21576 15.81040 20.72946 -0.008747 0.001725 0.006891 6.86024 6.03778 16.51398 0.006553 -0.027726 0.033074 4.85071 13.72912 16.51398 -0.006553 0.027726 0.033074 5.11970 13.53523 12.52501 -0.002714 -0.012741 0.029629 6.59125 6.23166 12.52501 0.002714 0.012741 0.029629 3.42905 18.25131 12.48018 -0.009050 0.001590 -0.001322 8.28190 1.51558 12.48018 0.009050 -0.001590 -0.001322 9.06454 0.85398 17.18850 0.003585 0.011188 0.006562 2.64642 18.91292 17.18850 -0.003585 -0.011188 0.006562 2.31134 8.18070 20.33693 -0.013601 -0.009558 -0.000774 9.39961 11.58620 20.33693 0.013601 0.009558 -0.000774 10.11783 10.71323 9.02649 -0.010966 -0.000220 0.004115 1.59312 9.05367 9.02649 0.010966 0.000220 0.004115 4.07429 19.55290 13.16033 -0.004607 -0.012245 0.010027 7.63667 0.21400 13.16033 0.004607 0.012245 0.010027 7.93506 1.58786 16.48656 -0.007467 0.022594 -0.001729 3.77589 18.17904 16.48656 0.007467 -0.022594 -0.001729 3.58471 8.94385 20.78078 0.012880 0.001353 0.002687 8.12624 10.82305 20.78078 -0.012880 -0.001353 0.002687 8.99886 11.45522 8.31214 -0.024318 0.012421 0.008003 2.71210 8.31168 8.31214 0.024318 -0.012421 0.008003 7.42037 18.87554 9.19512 -0.008251 -0.003124 0.005261 4.29059 0.89136 9.19512 0.008251 0.003124 0.005261 3.66943 1.61258 20.26125 0.004082 0.005662 -0.025012 8.04152 18.15431 20.26125 -0.004082 -0.005662 -0.025012 6.43587 8.95669 17.08490 -0.005834 -0.009047 -0.004825 5.27508 10.81021 17.08490 0.005834 0.009047 -0.004825 4.64931 11.12022 12.71201 0.022551 0.023316 0.007122 7.06164 8.64668 12.71201 -0.022551 -0.023316 0.007122 8.54364 18.46335 8.21354 0.003396 0.024045 0.016223 3.16731 1.30354 8.21354 -0.003396 -0.024045 0.016223 2.19408 1.21541 20.73894 0.030021 -0.013922 -0.004425 9.51688 18.55149 20.73894 -0.030021 0.013922 -0.004425 7.69783 8.50019 16.27112 0.003637 -0.020347 -0.005714 4.01312 11.26670 16.27112 -0.003637 0.020347 -0.005714 3.88236 9.80708 13.04918 -0.014975 0.009487 0.007390 7.82859 9.95982 13.04918 0.014975 -0.009487 0.007390 4.87609 16.05083 8.51738 0.010331 -0.002456 0.009368 6.83486 3.71607 8.51738 -0.010331 0.002456 0.009368 7.28843 4.08817 20.45348 -0.009552 -0.003661 -0.018549 4.42252 15.67873 20.45348 0.009552 0.003661 -0.018549 3.95049 6.04450 16.58632 -0.017539 0.000732 -0.032108 7.76046 13.72240 16.58632 0.017539 -0.000732 -0.032108 7.89219 13.83193 12.56997 0.011969 -0.004558 0.009339 3.81876 5.93496 12.56997 -0.011969 0.004558 0.009339 5.16535 16.92829 9.80047 -0.004920 -0.004003 0.000297 6.54560 2.83860 9.80047 0.004920 0.004003 0.000297 7.10238 2.80190 19.61594 -0.000591 -0.016047 -0.010169 4.60857 16.96500 19.61594 0.000591 0.016047 -0.010169 4.27642 6.99155 17.82299 -0.010183 -0.017829 -0.014250 7.43454 12.77535 17.82299 0.010183 0.017829 -0.014250 8.25417 12.85902 11.38724 -0.000766 -0.001879 0.006072 3.45678 6.90787 11.38724 0.000766 0.001879 0.006072 8.21020 5.92874 6.47412 0.001013 0.000732 0.009905 3.50076 13.83816 6.47412 -0.001013 -0.000732 0.009905 9.28418 15.92777 14.55495 0.003026 0.012976 0.004806 2.42677 3.83913 14.55495 -0.003026 -0.012976 0.004806 9.49452 6.79032 6.84211 0.011176 -0.005129 0.003650 2.21643 12.97658 6.84211 -0.011176 0.005129 0.003650 10.67218 16.66459 14.75637 0.016000 0.009012 0.008172 1.03877 3.10231 14.75637 -0.016000 -0.009012 0.008172 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.025896 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1833232289 eV energy without entropy= -1372.1833232289 energy(sigma->0) = -1372.18332323 d Force = 0.5225080E-03[-0.415E-04, 0.109E-02] d Energy = 0.5452714E-03-0.228E-04 d Force =-0.1691549E+01[-0.169E+01,-0.169E+01] d Ewald =-0.1691548E+01-0.525E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1356906E-02 (-0.3103607E-01) number of electron 1120.0000003 magnetization augmentation part 70.0371788 magnetization free energy = -0.135030846135E+04 energy without entropy= -0.135030846135E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.6112023E-03 (-0.7886081E-03) number of electron 1120.0000003 magnetization augmentation part 70.0373034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0497 1.0497 free energy = -0.135030907256E+04 energy without entropy= -0.135030907256E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.8372075E-04 (-0.2509005E-04) number of electron 1120.0000003 magnetization augmentation part 70.0372569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3562 1.0463 1.6661 free energy = -0.135030898883E+04 energy without entropy= -0.135030898883E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2446503E-04 (-0.1415878E-04) number of electron 1120.0000003 magnetization augmentation part 70.0372275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3009 1.9929 0.9550 0.9550 free energy = -0.135030896437E+04 energy without entropy= -0.135030896437E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.3325433E-05 (-0.2535167E-05) number of electron 1120.0000003 magnetization augmentation part 70.0372275 magnetization free energy = -0.135030896104E+04 energy without entropy= -0.135030896104E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5076 2 -39.5076 3 -38.0425 4 -38.0425 5 -39.1777 6 -39.1777 7 -37.6659 8 -37.6659 9 -37.9861 10 -37.9861 11 -37.2424 12 -37.2424 13 -36.9810 14 -36.9810 15 -38.5155 16 -38.5155 17 -41.7859 18 -43.8192 19 -43.3746 20 -41.8899 21 -42.3259 22 -42.3259 23 -41.1352 24 -41.1352 25 -42.1618 26 -42.1618 27 -41.1098 28 -41.1098 29 -40.9224 30 -40.9224 31 -42.6306 32 -42.6306 33 -98.1813 34 -98.1813 35 -97.3191 36 -97.3191 37 -96.4800 38 -96.4800 39 -98.9289 40 -98.9289 41 -98.2785 42 -98.2785 43 -96.3388 44 -96.3388 45 -96.9106 46 -96.9106 47 -98.1483 48 -98.1483 49 -97.1306 50 -97.1306 51 -96.3824 52 -96.3824 53 -96.6154 54 -96.6154 55 -95.9518 56 -95.9518 57 -95.8880 58 -95.8880 59 -95.7636 60 -95.7636 61 -94.3874 62 -94.3874 63 -97.2945 64 -97.2945 65 -77.7746 66 -77.7746 67 -76.1924 68 -76.1924 69 -76.4494 70 -76.4494 71 -77.9047 72 -77.9047 73 -77.8658 74 -77.8658 75 -76.7893 76 -76.7893 77 -76.3669 78 -76.3669 79 -78.3548 80 -78.3548 81 -77.6479 82 -77.6479 83 -76.8282 84 -76.8282 85 -76.1180 86 -76.1180 87 -78.4474 88 -78.4474 89 -77.6542 90 -77.6542 91 -76.9742 92 -76.9742 93 -75.6837 94 -75.6837 95 -78.7012 96 -78.7012 97 -78.1279 98 -78.1279 99 -75.6962 100 -75.6962 101 -76.6785 102 -76.6785 103 -77.6727 104 -77.6727 105 -77.8733 106 -77.8733 107 -76.2013 108 -76.2013 109 -76.5074 110 -76.5074 111 -77.8498 112 -77.8498 113 -77.7868 114 -77.7868 115 -76.9133 116 -76.9133 117 -76.1954 118 -76.1954 119 -78.4937 120 -78.4937 121 -77.6676 122 -77.6676 123 -75.7637 124 -75.7637 125 -76.2698 126 -76.2698 127 -77.4842 128 -77.4842 129 -79.6546 130 -79.6546 131 -78.3572 132 -78.3572 133 -79.3440 134 -79.3440 135 -77.7005 136 -77.7005 137 -78.8265 138 -78.8265 139 -77.0769 140 -77.0769 141 -77.5895 142 -77.5895 143 -77.8692 144 -77.8692 145 -77.3116 146 -77.3116 147 -77.5731 148 -77.5731 149 -76.0984 150 -76.0984 151 -79.0173 152 -79.0173 153 -78.3961 154 -78.3961 155 -76.8417 156 -76.8417 157 -77.7656 158 -77.7656 159 -77.8775 160 -77.8775 161 -78.5267 162 -78.5267 163 -77.3659 164 -77.3659 165 -77.1986 166 -77.1986 167 -78.0669 168 -78.0669 169 -78.8914 170 -78.8914 171 -77.6619 172 -77.6619 173 -42.7004 174 -42.7004 175 -41.7251 176 -41.7251 177 -43.2975 178 -43.2975 179 -41.6007 180 -41.6007 181 -42.2364 182 -42.2364 183 -40.6622 184 -40.6622 185 -42.8877 186 -42.8877 187 -41.0758 188 -41.0758 189 -42.3804 190 -42.3804 191 -39.5231 192 -39.5231 193 -40.7759 194 -40.7759 195 -40.8926 196 -40.8926 197 -42.0807 198 -42.0807 199 -41.1649 200 -41.1649 201 -41.3294 202 -41.3294 203 -41.2076 204 -41.2076 205 -40.7787 206 -40.7787 207 -40.8134 208 -40.8134 209 -39.3831 210 -39.3831 211 -42.5799 212 -42.5799 213 -40.6431 214 -40.6431 215 -41.0717 216 -41.0717 217 -39.5151 218 -39.5151 219 -42.4136 220 -42.4136 221 -42.0895 222 -42.0895 223 -40.8885 224 -40.8885 225 -41.1228 226 -41.1228 227 -41.4940 228 -41.4940 229 -41.8192 230 -41.8192 231 -39.7474 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17.24798 -0.003486 -0.011987 -0.010530 4.97348 14.07140 11.69728 0.036457 -0.017616 -0.036560 6.73747 5.69550 11.69728 -0.036457 0.017616 -0.036560 3.63753 19.20743 12.33608 0.007809 0.002348 -0.009418 8.07342 0.55947 12.33608 -0.007809 -0.002348 -0.009418 8.16590 0.67943 16.78989 0.007852 0.005948 -0.004145 3.54506 19.08747 16.78989 -0.007852 -0.005948 -0.004145 2.74442 9.07270 20.27077 0.002879 0.004045 -0.002328 8.96653 10.69420 20.27077 -0.002879 -0.004045 -0.002328 9.22110 10.55091 8.64479 -0.020574 -0.013979 -0.002240 2.48985 9.21599 8.64479 0.020574 0.013979 -0.002240 8.30114 19.16295 8.87022 -0.009254 0.002877 0.010151 3.40981 0.60394 8.87022 0.009254 -0.002877 0.010151 3.04594 0.86946 20.32273 -0.000755 0.010528 0.009681 8.66501 18.89743 20.32273 0.000755 -0.010528 0.009681 7.30342 9.27181 16.72553 0.002018 0.017219 -0.004953 4.40753 10.49509 16.72553 -0.002018 -0.017219 -0.004953 4.29998 10.30481 12.29401 0.004270 0.007010 0.002094 7.41097 9.46208 12.29401 -0.004270 -0.007010 0.002094 5.22532 16.01367 9.43738 -0.005231 0.018091 -0.015038 6.48563 3.75323 9.43738 0.005231 -0.018091 -0.015038 6.67137 3.68742 19.81965 0.001183 0.000883 -0.014391 5.03958 16.07948 19.81965 -0.001183 -0.000883 -0.014391 4.18073 6.04054 17.54017 -0.003929 0.006858 0.013366 7.53022 13.72636 17.54017 0.003929 -0.006858 0.013366 7.83938 13.73777 11.57742 0.002223 0.007303 -0.017005 3.87157 6.02913 11.57742 -0.002223 -0.007303 -0.017005 8.50944 6.82989 6.75792 -0.000174 0.008872 -0.003391 3.20151 12.93701 6.75792 0.000174 -0.008872 -0.003391 9.79532 16.73367 14.29140 -0.005579 0.012415 0.002781 1.91564 3.03323 14.29140 0.005579 -0.012415 0.002781 3.98981 18.08460 6.24063 -0.003904 0.017655 -0.003097 7.72114 1.68230 6.24063 0.003904 -0.017655 -0.003097 3.13441 8.13077 14.48789 0.017465 -0.018252 -0.015353 8.57654 11.63612 14.48789 -0.017465 0.018252 -0.015353 4.61190 19.52215 6.42635 -0.000281 0.008284 -0.015147 7.09905 0.24475 6.42635 0.000281 -0.008284 -0.015147 3.53980 9.41385 15.27859 0.010430 -0.009206 -0.003647 8.17115 10.35305 15.27859 -0.010430 0.009206 -0.003647 7.95965 8.35918 6.40659 -0.001138 -0.006508 0.003492 3.75130 11.40772 6.40659 0.001138 0.006508 0.003492 9.20954 18.25744 14.47272 -0.003753 0.027533 0.012727 2.50141 1.50946 14.47272 0.003753 -0.027533 0.012727 8.35260 9.76297 6.98143 -0.009700 -0.002215 0.001327 3.35835 10.00393 6.98143 0.009700 0.002215 0.001327 9.43499 19.54517 15.37106 -0.006331 0.016793 -0.001091 2.27596 0.22173 15.37106 0.006331 -0.016793 -0.001091 8.72923 14.66808 8.87666 -0.002252 0.007062 0.003120 2.98173 5.09882 8.87666 0.002252 -0.007062 0.003120 3.32319 4.93804 20.26627 0.007929 -0.018533 -0.000898 8.38776 14.82886 20.26627 -0.007929 0.018533 -0.000898 7.73127 4.76976 16.89306 0.006516 0.002385 -0.000370 3.97969 14.99714 16.89306 -0.006516 -0.002385 -0.000370 4.33604 14.80453 11.98881 -0.021874 0.042841 0.020823 7.37491 4.96237 11.98881 0.021874 -0.042841 0.020823 8.03293 16.03257 8.51281 0.001462 0.007363 0.001835 3.67803 3.73432 8.51281 -0.001462 -0.007363 0.001835 4.49535 3.95659 20.72952 0.006782 -0.002834 0.001079 7.21560 15.81031 20.72952 -0.006782 0.002834 0.001079 6.86026 6.03754 16.51429 0.001754 -0.013167 0.016773 4.85069 13.72936 16.51429 -0.001754 0.013167 0.016773 5.11962 13.53504 12.52536 -0.004709 -0.010240 0.032032 6.59133 6.23185 12.52536 0.004709 0.010240 0.032032 3.42878 18.25156 12.48016 -0.009725 0.000240 -0.004510 8.28217 1.51534 12.48016 0.009725 -0.000240 -0.004510 9.06476 0.85430 17.18877 0.001213 0.013779 0.004171 2.64620 18.91260 17.18877 -0.001213 -0.013779 0.004171 2.31064 8.18033 20.33679 -0.002471 -0.004530 0.003791 9.40031 11.58656 20.33679 0.002471 0.004530 0.003791 10.11715 10.71317 9.02655 -0.011351 -0.001512 0.003078 1.59380 9.05373 9.02655 0.011351 0.001512 0.003078 4.07399 19.55232 13.16059 -0.001717 -0.008005 0.006790 7.63697 0.21458 13.16059 0.001717 0.008005 0.006790 7.93476 1.58849 16.48655 -0.001784 0.015514 0.002280 3.77619 18.17841 16.48655 0.001784 -0.015514 0.002280 3.58533 8.94410 20.78087 0.001699 -0.005935 0.000706 8.12563 10.82280 20.78087 -0.001699 0.005935 0.000706 8.99805 11.45527 8.31259 -0.023421 0.008494 0.007418 2.71290 8.31163 8.31259 0.023421 -0.008494 0.007418 7.42005 18.87541 9.19527 -0.005630 -0.002303 0.004606 4.29090 0.89149 9.19527 0.005630 0.002303 0.004606 3.66960 1.61277 20.26031 -0.004547 -0.002839 -0.022184 8.04136 18.15413 20.26031 0.004547 0.002839 -0.022184 6.43611 8.95643 17.08457 -0.012492 -0.005844 -0.002313 5.27484 10.81047 17.08457 0.012492 0.005844 -0.002313 4.65018 11.12112 12.71204 0.014598 0.008123 0.008335 7.06077 8.64578 12.71204 -0.014598 -0.008123 0.008335 8.54383 18.46409 8.21401 0.004776 0.018328 0.010415 3.16712 1.30281 8.21401 -0.004776 -0.018328 0.010415 2.19442 1.21521 20.73918 0.021204 -0.009444 -0.002304 9.51653 18.55169 20.73918 -0.021204 0.009444 -0.002304 7.69759 8.50005 16.27133 0.004439 -0.012093 -0.004494 4.01336 11.26685 16.27133 -0.004439 0.012093 -0.004494 3.88169 9.80721 13.04937 -0.008199 0.019946 0.006851 7.82926 9.95969 13.04937 0.008199 -0.019946 0.006851 4.87621 16.05073 8.51703 0.006808 0.000949 0.002371 6.83474 3.71617 8.51703 -0.006808 -0.000949 0.002371 7.28820 4.08819 20.45296 -0.002099 -0.000579 -0.011407 4.42276 15.67871 20.45296 0.002099 0.000579 -0.011407 3.95007 6.04458 16.58613 -0.011446 -0.002318 -0.007629 7.76088 13.72231 16.58613 0.011446 0.002318 -0.007629 7.89261 13.83164 12.56975 0.009719 -0.000756 0.005936 3.81834 5.93526 12.56975 -0.009719 0.000756 0.005936 5.16513 16.92850 9.80063 -0.004539 -0.010061 -0.005299 6.54583 2.83839 9.80063 0.004539 0.010061 -0.005299 7.10219 2.80155 19.61562 -0.002921 -0.011515 -0.008076 4.60876 16.96535 19.61562 0.002921 0.011515 -0.008076 4.27611 6.99145 17.82260 -0.008326 -0.008986 -0.006734 7.43485 12.77545 17.82260 0.008326 0.008986 -0.006734 8.25412 12.85895 11.38753 0.002632 -0.007148 0.000285 3.45683 6.90795 11.38753 -0.002632 0.007148 0.000285 8.21030 5.92887 6.47453 -0.001733 -0.001216 0.008076 3.50066 13.83803 6.47453 0.001733 0.001216 0.008076 9.28420 15.92813 14.55515 0.002787 0.011181 0.005727 2.42675 3.83877 14.55515 -0.002787 -0.011181 0.005727 9.49461 6.79011 6.84221 0.009679 -0.002866 0.003805 2.21635 12.97678 6.84221 -0.009679 0.002866 0.003805 10.67244 16.66496 14.75648 0.010256 0.008261 0.006304 1.03852 3.10194 14.75648 -0.010256 -0.008261 0.006304 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.017435 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1852881338 eV energy without entropy= -1372.1852881338 energy(sigma->0) = -1372.18528813 d Force = 0.2017141E-02[ 0.108E-02, 0.296E-02] d Energy = 0.1964905E-02 0.522E-04 d Force = 0.7195617E+01[ 0.720E+01, 0.720E+01] d Ewald = 0.7195616E+01 0.117E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001965 1 .order -0.002017 -0.002959 -0.001076 (g-gl).g = 0.840E-02 g.g = 0.853E-02 gl.gl = 0.693E-02 g(Force) = 0.853E-02 g(Stress)= 0.000E+00 ortho = 0.128E-03 gamma = 1.21223 trial = 0.34062 opt step = 0.61982 (harmonic = 0.53525) maximal distance =0.00225189 next E = -1372.185700 (d E = -0.00238) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1829703E-03 (-0.2083204E-01) number of electron 1120.0000003 magnetization augmentation part 70.0362656 magnetization free energy = -0.135030878140E+04 energy without entropy= -0.135030878140E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.4098849E-03 (-0.5360099E-03) number of electron 1120.0000003 magnetization augmentation part 70.0363518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0572 1.0572 free energy = -0.135030919128E+04 energy without entropy= -0.135030919128E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.5982687E-04 (-0.1736558E-04) number of electron 1120.0000003 magnetization augmentation part 70.0363293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3609 1.0217 1.7001 free energy = -0.135030913146E+04 energy without entropy= -0.135030913146E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1885043E-04 (-0.9841003E-05) number of electron 1120.0000003 magnetization augmentation part 70.0362966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3084 2.0017 0.9617 0.9617 free energy = -0.135030911261E+04 energy without entropy= -0.135030911261E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.2763394E-05 (-0.1948773E-05) number of electron 1120.0000003 magnetization augmentation part 70.0362966 magnetization free energy = -0.135030910984E+04 energy without entropy= -0.135030910984E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5072 2 -39.5072 3 -38.0458 4 -38.0458 5 -39.1787 6 -39.1787 7 -37.6691 8 -37.6691 9 -37.9905 10 -37.9905 11 -37.2415 12 -37.2415 13 -36.9805 14 -36.9805 15 -38.5177 16 -38.5177 17 -41.7889 18 -43.8169 19 -43.3775 20 -41.8904 21 -42.3301 22 -42.3301 23 -41.1354 24 -41.1354 25 -42.1685 26 -42.1685 27 -41.1080 28 -41.1080 29 -40.9268 30 -40.9268 31 -42.6297 32 -42.6297 33 -98.1860 34 -98.1860 35 -97.3197 36 -97.3197 37 -96.4822 38 -96.4822 39 -98.9291 40 -98.9291 41 -98.2843 42 -98.2843 43 -96.3344 44 -96.3344 45 -96.9131 46 -96.9131 47 -98.1483 48 -98.1483 49 -97.1312 50 -97.1312 51 -96.3851 52 -96.3851 53 -96.6176 54 -96.6176 55 -95.9541 56 -95.9541 57 -95.8920 58 -95.8920 59 -95.7659 60 -95.7659 61 -94.3865 62 -94.3865 63 -97.2937 64 -97.2937 65 -77.7849 66 -77.7849 67 -76.1909 68 -76.1909 69 -76.4499 70 -76.4499 71 -77.9019 72 -77.9019 73 -77.8712 74 -77.8712 75 -76.7809 76 -76.7809 77 -76.3709 78 -76.3709 79 -78.3590 80 -78.3590 81 -77.6541 82 -77.6541 83 -76.8301 84 -76.8301 85 -76.1210 86 -76.1210 87 -78.4441 88 -78.4441 89 -77.6580 90 -77.6580 91 -76.9790 92 -76.9790 93 -75.6885 94 -75.6885 95 -78.6986 96 -78.6986 97 -78.1309 98 -78.1309 99 -75.6818 100 -75.6818 101 -76.6841 102 -76.6841 103 -77.6727 104 -77.6727 105 -77.8793 106 -77.8793 107 -76.1999 108 -76.1999 109 -76.5134 110 -76.5134 111 -77.8472 112 -77.8472 113 -77.7898 114 -77.7898 115 -76.9164 116 -76.9164 117 -76.1923 118 -76.1923 119 -78.4968 120 -78.4968 121 -77.6714 122 -77.6714 123 -75.7630 124 -75.7630 125 -76.2683 126 -76.2683 127 -77.4890 128 -77.4890 129 -79.6570 130 -79.6570 131 -78.3599 132 -78.3599 133 -79.3418 134 -79.3418 135 -77.7025 136 -77.7025 137 -78.8282 138 -78.8282 139 -77.0759 140 -77.0759 141 -77.5902 142 -77.5902 143 -77.8731 144 -77.8731 145 -77.3168 146 -77.3168 147 -77.5724 148 -77.5724 149 -76.0957 150 -76.0957 151 -79.0162 152 -79.0162 153 -78.4043 154 -78.4043 155 -76.8358 156 -76.8358 157 -77.7712 158 -77.7712 159 -77.8749 160 -77.8749 161 -78.5295 162 -78.5295 163 -77.3662 164 -77.3662 165 -77.1983 166 -77.1983 167 -78.0684 168 -78.0684 169 -78.8909 170 -78.8909 171 -77.6640 172 -77.6640 173 -42.7049 174 -42.7049 175 -41.7253 176 -41.7253 177 -43.2955 178 -43.2955 179 -41.6060 180 -41.6060 181 -42.2341 182 -42.2341 183 -40.6645 184 -40.6645 185 -42.8866 186 -42.8866 187 -41.0766 188 -41.0766 189 -42.3824 190 -42.3824 191 -39.5207 192 -39.5207 193 -40.7729 194 -40.7729 195 -40.8986 196 -40.8986 197 -42.0826 198 -42.0826 199 -41.1624 200 -41.1624 201 -41.3357 202 -41.3357 203 -41.2111 204 -41.2111 205 -40.7835 206 -40.7835 207 -40.8119 208 -40.8119 209 -39.3797 210 -39.3797 211 -42.5780 212 -42.5780 213 -40.6486 214 -40.6486 215 -41.0702 216 -41.0702 217 -39.5124 218 -39.5124 219 -42.4117 220 -42.4117 221 -42.0963 222 -42.0963 223 -40.8803 224 -40.8803 225 -41.1295 226 -41.1295 227 -41.4902 228 -41.4902 229 -41.8280 230 -41.8280 231 -39.7408 232 -39.7408 233 -41.4537 234 -41.4537 235 -41.0975 236 -41.0975 237 -42.1081 238 -42.1081 239 -41.4679 240 -41.4679 241 -40.9128 242 -40.9128 243 -41.3505 244 -41.3505 245 -41.8716 246 -41.8716 247 -40.1708 248 -40.1708 249 -40.3461 250 -40.3461 251 -41.4554 252 -41.4554 253 -42.4024 254 -42.4024 255 -41.2626 256 -41.2626 257 -42.4061 258 -42.4061 259 -40.9734 260 -40.9734 E-fermi : -1.7290 XC(G=0): -5.0696 alpha+bet : -4.2727 Fermi energy: -1.7289866087 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2261 2.00000 2 -32.2261 2.00000 3 -31.9154 2.00000 4 -31.9154 2.00000 5 -31.2479 2.00000 6 -31.2479 2.00000 7 -30.7627 2.00000 8 -30.7627 2.00000 9 -30.7249 2.00000 10 -30.7249 2.00000 11 -30.4038 2.00000 12 -30.4038 2.00000 13 -29.9652 2.00000 14 -29.9652 2.00000 15 -29.7128 2.00000 16 -29.7128 2.00000 17 -27.3890 2.00000 18 -27.3459 2.00000 19 -26.7028 2.00000 20 -26.6571 2.00000 21 -26.6173 2.00000 22 -26.5721 2.00000 23 -26.5579 2.00000 24 -26.5016 2.00000 25 -25.7498 2.00000 26 -25.6834 2.00000 27 -25.3231 2.00000 28 -25.2504 2.00000 29 -24.8548 2.00000 30 -24.7946 2.00000 31 -24.7179 2.00000 32 -24.6685 2.00000 33 -24.2167 2.00000 34 -24.1932 2.00000 35 -24.0412 2.00000 36 -24.0081 2.00000 37 -23.7513 2.00000 38 -23.6305 2.00000 39 -23.4679 2.00000 40 -23.4660 2.00000 41 -23.4008 2.00000 42 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0.006744 -0.003657 3.54471 19.08706 16.78955 -0.003673 -0.006744 -0.003657 2.74441 9.07229 20.27134 0.004684 0.010677 -0.011558 8.96654 10.69461 20.27134 -0.004684 -0.010677 -0.011558 9.22063 10.55071 8.64460 -0.019730 -0.008776 -0.000820 2.49032 9.21619 8.64460 0.019730 0.008776 -0.000820 8.30095 19.16318 8.87065 -0.012727 0.004316 0.012744 3.41000 0.60371 8.87065 0.012727 -0.004316 0.012744 3.04612 0.86939 20.32295 0.010823 0.014697 0.002966 8.66484 18.89751 20.32295 -0.010823 -0.014697 0.002966 7.30332 9.27217 16.72531 0.005733 0.006618 -0.008610 4.40763 10.49473 16.72531 -0.005733 -0.006618 -0.008610 4.30028 10.30517 12.29464 0.003316 0.008623 -0.002782 7.41068 9.46173 12.29464 -0.003316 -0.008623 -0.002782 5.22532 16.01393 9.43697 -0.001934 0.018871 -0.003880 6.48563 3.75297 9.43697 0.001934 -0.018871 -0.003880 6.67148 3.68743 19.81920 -0.001435 -0.007362 -0.020875 5.03947 16.07947 19.81920 0.001435 0.007362 -0.020875 4.18050 6.04053 17.54048 -0.009426 -0.001028 -0.013283 7.53045 13.72636 17.54048 0.009426 0.001028 -0.013283 7.83969 13.73791 11.57713 -0.000291 0.010141 -0.010388 3.87126 6.02899 11.57713 0.000291 -0.010141 -0.010388 8.50951 6.83010 6.75771 0.003647 0.007739 -0.001048 3.20144 12.93679 6.75771 -0.003647 -0.007739 -0.001048 9.79532 16.73393 14.29162 -0.000353 0.015236 0.003164 1.91563 3.03297 14.29162 0.000353 -0.015236 0.003164 3.98974 18.08487 6.24058 -0.002173 0.009014 -0.003187 7.72121 1.68203 6.24058 0.002173 -0.009014 -0.003187 3.13496 8.13052 14.48742 0.016241 -0.008065 -0.016166 8.57599 11.63638 14.48742 -0.016241 0.008065 -0.016166 4.61202 19.52247 6.42597 -0.016376 -0.000687 -0.020972 7.09893 0.24443 6.42597 0.016376 0.000687 -0.020972 3.54003 9.41351 15.27836 0.014279 -0.006001 0.002331 8.17092 10.35339 15.27836 -0.014279 0.006001 0.002331 7.95968 8.35928 6.40688 -0.003654 -0.006430 0.000100 3.75127 11.40761 6.40688 0.003654 0.006430 0.000100 9.20957 18.25769 14.47294 -0.003680 0.027837 0.015425 2.50138 1.50920 14.47294 0.003680 -0.027837 0.015425 8.35221 9.76268 6.98146 -0.006355 0.003073 0.003666 3.35874 10.00422 6.98146 0.006355 -0.003073 0.003666 9.43504 19.54589 15.37130 -0.007655 0.013547 -0.001537 2.27591 0.22100 15.37130 0.007655 -0.013547 -0.001537 8.72918 14.66836 8.87671 -0.000455 0.003695 0.002419 2.98178 5.09854 8.87671 0.000455 -0.003695 0.002419 3.32327 4.93768 20.26659 0.008227 -0.019016 -0.005260 8.38769 14.82922 20.26659 -0.008227 0.019016 -0.005260 7.73159 4.76976 16.89295 -0.002125 0.010607 0.004174 3.97936 14.99714 16.89295 0.002125 -0.010607 0.004174 4.33631 14.80501 11.98871 -0.025679 0.043704 0.026211 7.37464 4.96189 11.98871 0.025679 -0.043704 0.026211 8.03304 16.03276 8.51288 0.000387 0.007497 0.001481 3.67791 3.73414 8.51288 -0.000387 -0.007497 0.001481 4.49548 3.95665 20.72958 0.004990 -0.003856 -0.003867 7.21547 15.81024 20.72958 -0.004990 0.003856 -0.003867 6.86028 6.03734 16.51454 -0.002154 -0.001232 0.003288 4.85067 13.72956 16.51454 0.002154 0.001232 0.003288 5.11955 13.53489 12.52566 -0.006432 -0.008278 0.034187 6.59140 6.23201 12.52566 0.006432 0.008278 0.034187 3.42855 18.25176 12.48015 -0.010266 -0.001041 -0.007097 8.28240 1.51513 12.48015 0.010266 0.001041 -0.007097 9.06494 0.85457 17.18899 -0.000357 0.015942 0.002548 2.64602 18.91233 17.18899 0.000357 -0.015942 0.002548 2.31006 8.18003 20.33668 0.006494 -0.000766 0.007724 9.40089 11.58687 20.33668 -0.006494 0.000766 0.007724 10.11659 10.71312 9.02661 -0.011798 -0.002654 0.002172 1.59436 9.05378 9.02661 0.011798 0.002654 0.002172 4.07374 19.55184 13.16080 0.000677 -0.004513 0.004501 7.63721 0.21506 13.16080 -0.000677 0.004513 0.004501 7.93451 1.58900 16.48655 0.002808 0.009700 0.005632 3.77644 18.17790 16.48655 -0.002808 -0.009700 0.005632 3.58583 8.94430 20.78095 -0.007360 -0.011922 -0.000611 8.12512 10.82260 20.78095 0.007360 0.011922 -0.000611 8.99739 11.45531 8.31295 -0.022547 0.005091 0.006941 2.71356 8.31159 8.31295 0.022547 -0.005091 0.006941 7.41980 18.87530 9.19539 -0.003353 -0.001645 0.004116 4.29115 0.89160 9.19539 0.003353 0.001645 0.004116 3.66973 1.61292 20.25953 -0.011812 -0.010042 -0.019807 8.04122 18.15398 20.25953 0.011812 0.010042 -0.019807 6.43631 8.95622 17.08429 -0.017957 -0.003212 -0.000309 5.27464 10.81068 17.08429 0.017957 0.003212 -0.000309 4.65089 11.12185 12.71207 0.008111 -0.004223 0.009459 7.06006 8.64505 12.71207 -0.008111 0.004223 0.009459 8.54399 18.46469 8.21439 0.005862 0.013419 0.005427 3.16697 1.30220 8.21439 -0.005862 -0.013419 0.005427 2.19471 1.21505 20.73938 0.014248 -0.005974 -0.000531 9.51624 18.55185 20.73938 -0.014248 0.005974 -0.000531 7.69739 8.49993 16.27150 0.004983 -0.005213 -0.003510 4.01356 11.26697 16.27150 -0.004983 0.005213 -0.003510 3.88114 9.80731 13.04952 -0.002614 0.028637 0.006351 7.82981 9.95958 13.04952 0.002614 -0.028637 0.006351 4.87631 16.05066 8.51674 0.003862 0.003687 -0.003798 6.83464 3.71624 8.51674 -0.003862 -0.003687 -0.003798 7.28800 4.08821 20.45253 0.004149 0.001781 -0.005329 4.42295 15.67869 20.45253 -0.004149 -0.001781 -0.005329 3.94973 6.04465 16.58598 -0.006505 -0.004906 0.012485 7.76122 13.72224 16.58598 0.006505 0.004906 0.012485 7.89296 13.83140 12.56957 0.008078 0.002426 0.003258 3.81799 5.93550 12.56957 -0.008078 -0.002426 0.003258 5.16494 16.92867 9.80076 -0.004226 -0.015162 -0.009991 6.54601 2.83822 9.80076 0.004226 0.015162 -0.009991 7.10203 2.80127 19.61535 -0.004646 -0.008084 -0.006375 4.60892 16.96563 19.61535 0.004646 0.008084 -0.006375 4.27585 6.99136 17.82228 -0.007030 -0.001819 -0.000736 7.43510 12.77553 17.82228 0.007030 0.001819 -0.000736 8.25408 12.85888 11.38777 0.005568 -0.011520 -0.004494 3.45688 6.90801 11.38777 -0.005568 0.011520 -0.004494 8.21038 5.92898 6.47486 -0.003854 -0.002591 0.006491 3.50057 13.83792 6.47486 0.003854 0.002591 0.006491 9.28421 15.92843 14.55531 0.002553 0.009661 0.006661 2.42674 3.83847 14.55531 -0.002553 -0.009661 0.006661 9.49468 6.78995 6.84229 0.008466 -0.000956 0.003849 2.21628 12.97695 6.84229 -0.008466 0.000956 0.003849 10.67265 16.66527 14.75657 0.005505 0.007646 0.004778 1.03830 3.10163 14.75657 -0.005505 -0.007646 0.004778 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.009554 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1855181214 eV energy without entropy= -1372.1855181214 energy(sigma->0) = -1372.18551812 d Force = 0.2627954E-03[-0.356E-03, 0.882E-03] d Energy = 0.2299876E-03 0.328E-04 d Force = 0.5898830E+01[ 0.590E+01, 0.590E+01] d Ewald = 0.5898832E+01-0.188E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.5109372E-03 (-0.3401850E-01) number of electron 1120.0000002 magnetization augmentation part 70.0350596 magnetization free energy = -0.135030962354E+04 energy without entropy= -0.135030962354E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.7069493E-03 (-0.8250484E-03) number of electron 1120.0000002 magnetization augmentation part 70.0348783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0341 1.0341 free energy = -0.135031033049E+04 energy without entropy= -0.135031033049E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.6707180E-04 (-0.2274109E-04) number of electron 1120.0000002 magnetization augmentation part 70.0347929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 1.0519 1.7346 free energy = -0.135031026342E+04 energy without entropy= -0.135031026342E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1590372E-04 (-0.1186911E-04) number of electron 1120.0000002 magnetization augmentation part 70.0347259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 2.0896 1.0092 1.0092 free energy = -0.135031024752E+04 energy without entropy= -0.135031024752E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.9956420E-07 (-0.2181672E-05) number of electron 1120.0000002 magnetization augmentation part 70.0347259 magnetization free energy = -0.135031024742E+04 energy without entropy= -0.135031024742E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5060 2 -39.5060 3 -38.0466 4 -38.0466 5 -39.1799 6 -39.1799 7 -37.6709 8 -37.6709 9 -37.9919 10 -37.9919 11 -37.2391 12 -37.2391 13 -36.9805 14 -36.9805 15 -38.5192 16 -38.5192 17 -41.7865 18 -43.8149 19 -43.3796 20 -41.8909 21 -42.3294 22 -42.3294 23 -41.1365 24 -41.1365 25 -42.1716 26 -42.1716 27 -41.1094 28 -41.1094 29 -40.9291 30 -40.9291 31 -42.6307 32 -42.6307 33 -98.1860 34 -98.1860 35 -97.3194 36 -97.3194 37 -96.4838 38 -96.4838 39 -98.9299 40 -98.9299 41 -98.2897 42 -98.2897 43 -96.3322 44 -96.3322 45 -96.9148 46 -96.9148 47 -98.1471 48 -98.1471 49 -97.1320 50 -97.1320 51 -96.3856 52 -96.3856 53 -96.6186 54 -96.6186 55 -95.9566 56 -95.9566 57 -95.8979 58 -95.8979 59 -95.7658 60 -95.7658 61 -94.3852 62 -94.3852 63 -97.2927 64 -97.2927 65 -77.7888 66 -77.7888 67 -76.1867 68 -76.1867 69 -76.4492 70 -76.4492 71 -77.9043 72 -77.9043 73 -77.8726 74 -77.8726 75 -76.7864 76 -76.7864 77 -76.3776 78 -76.3776 79 -78.3573 80 -78.3573 81 -77.6538 82 -77.6538 83 -76.8312 84 -76.8312 85 -76.1232 86 -76.1232 87 -78.4489 88 -78.4489 89 -77.6571 90 -77.6571 91 -76.9749 92 -76.9749 93 -75.6846 94 -75.6846 95 -78.6995 96 -78.6995 97 -78.1326 98 -78.1326 99 -75.6898 100 -75.6898 101 -76.6869 102 -76.6869 103 -77.6721 104 -77.6721 105 -77.8838 106 -77.8838 107 -76.1966 108 -76.1966 109 -76.5143 110 -76.5143 111 -77.8466 112 -77.8466 113 -77.7904 114 -77.7904 115 -76.9144 116 -76.9144 117 -76.1932 118 -76.1932 119 -78.4943 120 -78.4943 121 -77.6825 122 -77.6825 123 -75.7538 124 -75.7538 125 -76.2720 126 -76.2720 127 -77.4844 128 -77.4844 129 -79.6594 130 -79.6594 131 -78.3607 132 -78.3607 133 -79.3398 134 -79.3398 135 -77.7017 136 -77.7017 137 -78.8272 138 -78.8272 139 -77.0776 140 -77.0776 141 -77.5913 142 -77.5913 143 -77.8687 144 -77.8687 145 -77.3198 146 -77.3198 147 -77.5692 148 -77.5692 149 -76.0909 150 -76.0909 151 -79.0162 152 -79.0162 153 -78.4103 154 -78.4103 155 -76.8389 156 -76.8389 157 -77.7757 158 -77.7757 159 -77.8723 160 -77.8723 161 -78.5314 162 -78.5314 163 -77.3671 164 -77.3671 165 -77.1990 166 -77.1990 167 -78.0645 168 -78.0645 169 -78.8908 170 -78.8908 171 -77.6614 172 -77.6614 173 -42.7100 174 -42.7100 175 -41.7231 176 -41.7231 177 -43.2992 178 -43.2992 179 -41.6060 180 -41.6060 181 -42.2304 182 -42.2304 183 -40.6706 184 -40.6706 185 -42.8853 186 -42.8853 187 -41.0783 188 -41.0783 189 -42.3817 190 -42.3817 191 -39.5253 192 -39.5253 193 -40.7738 194 -40.7738 195 -40.8801 196 -40.8801 197 -42.0821 198 -42.0821 199 -41.1644 200 -41.1644 201 -41.3421 202 -41.3421 203 -41.1990 204 -41.1990 205 -40.7854 206 -40.7854 207 -40.8071 208 -40.8071 209 -39.3729 210 -39.3729 211 -42.5761 212 -42.5761 213 -40.6513 214 -40.6513 215 -41.0661 216 -41.0661 217 -39.5068 218 -39.5068 219 -42.4080 220 -42.4080 221 -42.1024 222 -42.1024 223 -40.8854 224 -40.8854 225 -41.1311 226 -41.1311 227 -41.4861 228 -41.4861 229 -41.8350 230 -41.8350 231 -39.7483 232 -39.7483 233 -41.4534 234 -41.4534 235 -41.0941 236 -41.0941 237 -42.1128 238 -42.1128 239 -41.4672 240 -41.4672 241 -40.9117 242 -40.9117 243 -41.3448 244 -41.3448 245 -41.8782 246 -41.8782 247 -40.1702 248 -40.1702 249 -40.3504 250 -40.3504 251 -41.4492 252 -41.4492 253 -42.4014 254 -42.4014 255 -41.2608 256 -41.2608 257 -42.4038 258 -42.4038 259 -40.9690 260 -40.9690 E-fermi : -1.7308 XC(G=0): -5.0678 alpha+bet : -4.2727 Fermi energy: -1.7308365810 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2249 2.00000 2 -32.2249 2.00000 3 -31.9166 2.00000 4 -31.9166 2.00000 5 -31.2494 2.00000 6 -31.2494 2.00000 7 -30.7635 2.00000 8 -30.7635 2.00000 9 -30.7264 2.00000 10 -30.7264 2.00000 11 -30.4055 2.00000 12 -30.4055 2.00000 13 -29.9629 2.00000 14 -29.9629 2.00000 15 -29.7128 2.00000 16 -29.7128 2.00000 17 -27.3876 2.00000 18 -27.3443 2.00000 19 -26.7082 2.00000 20 -26.6626 2.00000 21 -26.6188 2.00000 22 -26.5717 2.00000 23 -26.5594 2.00000 24 -26.5011 2.00000 25 -25.7517 2.00000 26 -25.6851 2.00000 27 -25.3238 2.00000 28 -25.2513 2.00000 29 -24.8551 2.00000 30 -24.7948 2.00000 31 -24.7145 2.00000 32 -24.6650 2.00000 33 -24.2204 2.00000 34 -24.1970 2.00000 35 -24.0396 2.00000 36 -24.0066 2.00000 37 -23.7491 2.00000 38 -23.6287 2.00000 39 -23.4673 2.00000 40 -23.4654 2.00000 41 -23.3996 2.00000 42 -23.3895 2.00000 43 -23.2678 2.00000 44 -23.2334 2.00000 45 -23.2043 2.00000 46 -23.1872 2.00000 47 -23.1757 2.00000 48 -23.1366 2.00000 49 -23.1206 2.00000 50 -23.0581 2.00000 51 -23.0563 2.00000 52 -23.0348 2.00000 53 -23.0302 2.00000 54 -23.0172 2.00000 55 -22.7793 2.00000 56 -22.7762 2.00000 57 -22.5901 2.00000 58 -22.5699 2.00000 59 -22.5645 2.00000 60 -22.5434 2.00000 61 -22.5364 2.00000 62 -22.5133 2.00000 63 -22.4972 2.00000 64 -22.4930 2.00000 65 -22.4757 2.00000 66 -22.4413 2.00000 67 -22.4368 2.00000 68 -22.4215 2.00000 69 -22.4174 2.00000 70 -22.3863 2.00000 71 -22.3836 2.00000 72 -22.3822 2.00000 73 -22.3612 2.00000 74 -22.3594 2.00000 75 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-0.009792 -0.006857 5.22528 16.01457 9.43641 0.004046 -0.005715 0.002416 6.48567 3.75233 9.43641 -0.004046 0.005715 0.002416 6.67159 3.68732 19.81828 -0.000994 -0.008256 -0.017465 5.03937 16.07958 19.81828 0.000994 0.008256 -0.017465 4.18005 6.04051 17.54062 -0.008632 -0.008125 -0.021912 7.53090 13.72639 17.54062 0.008632 0.008125 -0.021912 7.84006 13.73826 11.57658 0.005972 -0.000432 0.005375 3.87089 6.02864 11.57658 -0.005972 0.000432 0.005375 8.50966 6.83050 6.75743 0.009427 0.000224 0.000205 3.20129 12.93640 6.75743 -0.009427 -0.000224 0.000205 9.79531 16.73452 14.29193 0.009829 0.012230 0.006780 1.91564 3.03237 14.29193 -0.009829 -0.012230 0.006780 3.98962 18.08536 6.24046 0.000669 -0.000350 -0.003373 7.72134 1.68154 6.24046 -0.000669 0.000350 -0.003373 3.13591 8.13007 14.48656 0.013982 0.004239 -0.017043 8.57504 11.63683 14.48656 -0.013982 -0.004239 -0.017043 4.61187 19.52284 6.42514 -0.012472 0.001024 -0.020811 7.09908 0.24405 6.42514 0.012472 -0.001024 -0.020811 3.54056 9.41299 15.27812 0.011980 -0.005822 -0.000985 8.17039 10.35391 15.27812 -0.011980 0.005822 -0.000985 7.95966 8.35929 6.40724 -0.006966 -0.002149 -0.004484 3.75129 11.40761 6.40724 0.006966 0.002149 -0.004484 9.20954 18.25849 14.47347 0.001882 0.007714 0.017930 2.50141 1.50840 14.47347 -0.001882 -0.007714 0.017930 8.35163 9.76238 6.98155 -0.003541 0.007999 0.004231 3.35932 10.00452 6.98155 0.003541 -0.007999 0.004231 9.43496 19.54701 15.37157 -0.003311 0.011834 0.008017 2.27600 0.21989 15.37157 0.003311 -0.011834 0.008017 8.72911 14.66876 8.87681 -0.000906 0.001798 0.003027 2.98184 5.09814 8.87681 0.000906 -0.001798 0.003027 3.32350 4.93691 20.26689 -0.000540 -0.009396 -0.003523 8.38745 14.82999 20.26689 0.000540 0.009396 -0.003523 7.73196 4.76994 16.89290 -0.000928 0.009185 0.003568 3.97900 14.99696 16.89290 0.000928 -0.009185 0.003568 4.33618 14.80637 11.98904 0.005144 0.006077 0.010939 7.37477 4.96053 11.98904 -0.005144 -0.006077 0.010939 8.03319 16.03312 8.51299 -0.000928 0.007358 0.001479 3.67776 3.73378 8.51299 0.000928 -0.007358 0.001479 4.49572 3.95667 20.72957 0.006185 -0.006193 -0.002150 7.21523 15.81023 20.72957 -0.006185 0.006193 -0.002150 6.86027 6.03708 16.51491 -0.005440 0.010039 -0.010420 4.85068 13.72982 16.51491 0.005440 -0.010039 -0.010420 5.11935 13.53455 12.52662 -0.009331 0.009408 0.006674 6.59160 6.23234 12.52662 0.009331 -0.009408 0.006674 3.42810 18.25199 12.48001 -0.009505 0.002596 -0.011001 8.28286 1.51490 12.48001 0.009505 -0.002596 -0.011001 9.06515 0.85518 17.18931 -0.001692 0.017497 0.001617 2.64580 18.91172 17.18931 0.001692 -0.017497 0.001617 2.30947 8.17965 20.33668 0.018510 0.011181 0.009900 9.40148 11.58725 20.33668 -0.018510 -0.011181 0.009900 10.11570 10.71301 9.02671 -0.019462 -0.005374 -0.003185 1.59525 9.05388 9.02671 0.019462 0.005374 -0.003185 4.07345 19.55118 13.16114 0.002390 -0.001222 -0.002088 7.63750 0.21572 13.16114 -0.002390 0.001222 -0.002088 7.93426 1.58979 16.48664 0.007941 0.002670 0.008507 3.77669 18.17710 16.48664 -0.007941 -0.002670 0.008507 3.58632 8.94434 20.78103 -0.012231 -0.017241 -0.001679 8.12464 10.82256 20.78103 0.012231 0.017241 -0.001679 8.99619 11.45544 8.31352 -0.020084 -0.005632 0.009080 2.71476 8.31145 8.31352 0.020084 0.005632 0.009080 7.41943 18.87514 9.19562 -0.007017 -0.003395 0.006158 4.29153 0.89176 9.19562 0.007017 0.003395 0.006158 3.66969 1.61292 20.25825 -0.004244 0.003724 -0.017167 8.04126 18.15397 20.25825 0.004244 -0.003724 -0.017167 6.43623 8.95591 17.08396 -0.006192 0.006467 -0.005351 5.27472 10.81099 17.08396 0.006192 -0.006467 -0.005351 4.65190 11.12266 12.71227 0.002549 -0.014837 0.009771 7.05905 8.64423 12.71227 -0.002549 0.014837 0.009771 8.54428 18.46567 8.21495 0.005775 0.009554 0.002099 3.16668 1.30123 8.21495 -0.005775 -0.009554 0.002099 2.19530 1.21475 20.73960 0.012085 -0.001544 0.002605 9.51565 18.55215 20.73960 -0.012085 0.001544 0.002605 7.69724 8.49969 16.27164 0.004164 0.007470 -0.000020 4.01371 11.26720 16.27164 -0.004164 -0.007470 -0.000020 3.88042 9.80795 13.04982 0.002919 0.035629 0.005675 7.83053 9.95895 13.04982 -0.002919 -0.035629 0.005675 4.87649 16.05063 8.51633 0.000293 0.007966 -0.012190 6.83446 3.71627 8.51633 -0.000293 -0.007966 -0.012190 7.28784 4.08826 20.45192 0.003048 -0.002473 -0.008975 4.42312 15.67864 20.45192 -0.003048 0.002473 -0.008975 3.94921 6.04465 16.58601 -0.005020 -0.007324 0.017271 7.76175 13.72224 16.58601 0.005020 0.007324 0.017271 7.89352 13.83114 12.56941 0.005237 0.006349 -0.009061 3.81743 5.93575 12.56941 -0.005237 -0.006349 -0.009061 5.16464 16.92861 9.80074 -0.005790 0.002676 -0.007477 6.54631 2.83828 9.80074 0.005790 -0.002676 -0.007477 7.10176 2.80078 19.61492 -0.002241 -0.005702 -0.005012 4.60920 16.96611 19.61492 0.002241 0.005702 -0.005012 4.27542 6.99123 17.82189 -0.007179 0.004349 0.003953 7.43553 12.77567 17.82189 0.007179 -0.004349 0.003953 8.25412 12.85860 11.38799 0.001959 -0.001784 -0.008280 3.45683 6.90830 11.38799 -0.001959 0.001784 -0.008280 8.21041 5.92906 6.47538 -0.004760 0.001425 0.006337 3.50054 13.83783 6.47538 0.004760 -0.001425 0.006337 9.28427 15.92896 14.55562 0.003638 0.010672 0.006434 2.42668 3.83794 14.55562 -0.003638 -0.010672 0.006434 9.49491 6.78973 6.84246 0.003509 0.001681 0.003507 2.21604 12.97717 6.84246 -0.003509 -0.001681 0.003507 10.67300 16.66578 14.75676 -0.004530 0.007480 0.000740 1.03795 3.10112 14.75676 0.004530 -0.007480 0.000740 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.015031 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1867470565 eV energy without entropy= -1372.1867470565 energy(sigma->0) = -1372.18674706 d Force = 0.1236852E-02[ 0.477E-03, 0.200E-02] d Energy = 0.1228935E-02 0.792E-05 d Force = 0.7240652E+01[ 0.724E+01, 0.724E+01] d Ewald = 0.7240652E+01 0.258E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001229 1 .order -0.001237 -0.001997 -0.000477 (g-gl).g = 0.791E-02 g.g = 0.664E-02 gl.gl = 0.853E-02 g(Force) = 0.664E-02 g(Stress)= 0.000E+00 ortho =-0.128E-02 gamma = 0.92666 trial = 0.36598 opt step = 0.48088 (harmonic = 0.48088) maximal distance =0.00178204 next E = -1372.186830 (d E = -0.00131) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1765149E-04 (-0.3349400E-02) number of electron 1120.0000001 magnetization augmentation part 70.0343760 magnetization free energy = -0.135031022987E+04 energy without entropy= -0.135031022987E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.6929606E-04 (-0.8167283E-04) number of electron 1120.0000001 magnetization augmentation part 70.0343147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0549 1.0549 free energy = -0.135031029916E+04 energy without entropy= -0.135031029916E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.6347182E-05 (-0.2076114E-05) number of electron 1120.0000001 magnetization augmentation part 70.0343147 magnetization free energy = -0.135031029282E+04 energy without entropy= -0.135031029282E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5057 2 -39.5057 3 -38.0467 4 -38.0467 5 -39.1803 6 -39.1803 7 -37.6713 8 -37.6713 9 -37.9922 10 -37.9922 11 -37.2385 12 -37.2385 13 -36.9805 14 -36.9805 15 -38.5196 16 -38.5196 17 -41.7857 18 -43.8142 19 -43.3803 20 -41.8911 21 -42.3290 22 -42.3290 23 -41.1368 24 -41.1368 25 -42.1725 26 -42.1725 27 -41.1099 28 -41.1099 29 -40.9297 30 -40.9297 31 -42.6309 32 -42.6309 33 -98.1862 34 -98.1862 35 -97.3197 36 -97.3197 37 -96.4841 38 -96.4841 39 -98.9299 40 -98.9299 41 -98.2912 42 -98.2912 43 -96.3317 44 -96.3317 45 -96.9152 46 -96.9152 47 -98.1467 48 -98.1467 49 -97.1323 50 -97.1323 51 -96.3856 52 -96.3856 53 -96.6189 54 -96.6189 55 -95.9573 56 -95.9573 57 -95.8993 58 -95.8993 59 -95.7660 60 -95.7660 61 -94.3848 62 -94.3848 63 -97.2923 64 -97.2923 65 -77.7898 66 -77.7898 67 -76.1856 68 -76.1856 69 -76.4487 70 -76.4487 71 -77.9048 72 -77.9048 73 -77.8731 74 -77.8731 75 -76.7877 76 -76.7877 77 -76.3795 78 -76.3795 79 -78.3566 80 -78.3566 81 -77.6539 82 -77.6539 83 -76.8319 84 -76.8319 85 -76.1235 86 -76.1235 87 -78.4501 88 -78.4501 89 -77.6569 90 -77.6569 91 -76.9742 92 -76.9742 93 -75.6834 94 -75.6834 95 -78.6997 96 -78.6997 97 -78.1332 98 -78.1332 99 -75.6922 100 -75.6922 101 -76.6878 102 -76.6878 103 -77.6718 104 -77.6718 105 -77.8850 106 -77.8850 107 -76.1961 108 -76.1961 109 -76.5146 110 -76.5146 111 -77.8464 112 -77.8464 113 -77.7904 114 -77.7904 115 -76.9140 116 -76.9140 117 -76.1931 118 -76.1931 119 -78.4933 120 -78.4933 121 -77.6857 122 -77.6857 123 -75.7514 124 -75.7514 125 -76.2729 126 -76.2729 127 -77.4830 128 -77.4830 129 -79.6602 130 -79.6602 131 -78.3610 132 -78.3610 133 -79.3392 134 -79.3392 135 -77.7015 136 -77.7015 137 -78.8269 138 -78.8269 139 -77.0783 140 -77.0783 141 -77.5914 142 -77.5914 143 -77.8673 144 -77.8673 145 -77.3206 146 -77.3206 147 -77.5684 148 -77.5684 149 -76.0894 150 -76.0894 151 -79.0163 152 -79.0163 153 -78.4120 154 -78.4120 155 -76.8399 156 -76.8399 157 -77.7769 158 -77.7769 159 -77.8713 160 -77.8713 161 -78.5317 162 -78.5317 163 -77.3675 164 -77.3675 165 -77.1991 166 -77.1991 167 -78.0636 168 -78.0636 169 -78.8907 170 -78.8907 171 -77.6606 172 -77.6606 173 -42.7115 174 -42.7115 175 -41.7223 176 -41.7223 177 -43.3004 178 -43.3004 179 -41.6059 180 -41.6059 181 -42.2292 182 -42.2292 183 -40.6725 184 -40.6725 185 -42.8847 186 -42.8847 187 -41.0792 188 -41.0792 189 -42.3813 190 -42.3813 191 -39.5270 192 -39.5270 193 -40.7742 194 -40.7742 195 -40.8738 196 -40.8738 197 -42.0821 198 -42.0821 199 -41.1652 200 -41.1652 201 -41.3442 202 -41.3442 203 -41.1950 204 -41.1950 205 -40.7858 206 -40.7858 207 -40.8059 208 -40.8059 209 -39.3708 210 -39.3708 211 -42.5749 212 -42.5749 213 -40.6519 214 -40.6519 215 -41.0650 216 -41.0650 217 -39.5052 218 -39.5052 219 -42.4068 220 -42.4068 221 -42.1044 222 -42.1044 223 -40.8877 224 -40.8877 225 -41.1312 226 -41.1312 227 -41.4853 228 -41.4853 229 -41.8365 230 -41.8365 231 -39.7507 232 -39.7507 233 -41.4530 234 -41.4530 235 -41.0931 236 -41.0931 237 -42.1144 238 -42.1144 239 -41.4668 240 -41.4668 241 -40.9113 242 -40.9113 243 -41.3427 244 -41.3427 245 -41.8805 246 -41.8805 247 -40.1703 248 -40.1703 249 -40.3517 250 -40.3517 251 -41.4473 252 -41.4473 253 -42.4009 254 -42.4009 255 -41.2601 256 -41.2601 257 -42.4031 258 -42.4031 259 -40.9676 260 -40.9676 E-fermi : -1.7316 XC(G=0): -5.0662 alpha+bet : -4.2727 Fermi energy: -1.7315840131 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2246 2.00000 2 -32.2246 2.00000 3 -31.9170 2.00000 4 -31.9170 2.00000 5 -31.2498 2.00000 6 -31.2498 2.00000 7 -30.7636 2.00000 8 -30.7636 2.00000 9 -30.7267 2.00000 10 -30.7267 2.00000 11 -30.4059 2.00000 12 -30.4059 2.00000 13 -29.9623 2.00000 14 -29.9623 2.00000 15 -29.7128 2.00000 16 -29.7128 2.00000 17 -27.3870 2.00000 18 -27.3436 2.00000 19 -26.7097 2.00000 20 -26.6642 2.00000 21 -26.6193 2.00000 22 -26.5715 2.00000 23 -26.5599 2.00000 24 -26.5009 2.00000 25 -25.7525 2.00000 26 -25.6859 2.00000 27 -25.3239 2.00000 28 -25.2514 2.00000 29 -24.8550 2.00000 30 -24.7946 2.00000 31 -24.7138 2.00000 32 -24.6642 2.00000 33 -24.2216 2.00000 34 -24.1982 2.00000 35 -24.0390 2.00000 36 -24.0061 2.00000 37 -23.7482 2.00000 38 -23.6280 2.00000 39 -23.4671 2.00000 40 -23.4652 2.00000 41 -23.3991 2.00000 42 -23.3890 2.00000 43 -23.2672 2.00000 44 -23.2328 2.00000 45 -23.2061 2.00000 46 -23.1873 2.00000 47 -23.1762 2.00000 48 -23.1378 2.00000 49 -23.1208 2.00000 50 -23.0583 2.00000 51 -23.0560 2.00000 52 -23.0344 2.00000 53 -23.0321 2.00000 54 -23.0169 2.00000 55 -22.7780 2.00000 56 -22.7748 2.00000 57 -22.5904 2.00000 58 -22.5702 2.00000 59 -22.5660 2.00000 60 -22.5436 2.00000 61 -22.5383 2.00000 62 -22.5163 2.00000 63 -22.4966 2.00000 64 -22.4904 2.00000 65 -22.4725 2.00000 66 -22.4409 2.00000 67 -22.4344 2.00000 68 -22.4214 2.00000 69 -22.4172 2.00000 70 -22.3868 2.00000 71 -22.3838 2.00000 72 -22.3833 2.00000 73 -22.3612 2.00000 74 -22.3597 2.00000 75 -22.3563 2.00000 76 -22.3313 2.00000 77 -22.3131 2.00000 78 -22.3084 2.00000 79 -22.2941 2.00000 80 -22.2876 2.00000 81 -22.2760 2.00000 82 -22.2437 2.00000 83 -22.2437 2.00000 84 -22.2376 2.00000 85 -22.2213 2.00000 86 -22.2110 2.00000 87 -22.1039 2.00000 88 -22.0682 2.00000 89 -22.0525 2.00000 90 -22.0517 2.00000 91 -21.8698 2.00000 92 -21.8693 2.00000 93 -21.8554 2.00000 94 -21.8146 2.00000 95 -21.6400 2.00000 96 -21.6359 2.00000 97 -21.6158 2.00000 98 -21.5561 2.00000 99 -21.5138 2.00000 100 -21.4867 2.00000 101 -21.4814 2.00000 102 -21.4727 2.00000 103 -21.4396 2.00000 104 -21.4116 2.00000 105 -21.1742 2.00000 106 -21.1719 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-0.007715 0.007362 0.008915 3.41059 0.60324 8.87163 0.007715 -0.007362 0.008915 3.04664 0.86961 20.32336 0.005076 -0.009424 -0.007281 8.66431 18.89729 20.32336 -0.005076 0.009424 -0.007281 7.30329 9.27290 16.72477 -0.010606 -0.022860 -0.006872 4.40766 10.49400 16.72477 0.010606 0.022860 -0.006872 4.30082 10.30593 12.29558 0.000215 0.010307 -0.008794 7.41013 9.46096 12.29558 -0.000215 -0.010307 -0.008794 5.22527 16.01477 9.43623 0.005890 -0.013522 0.004541 6.48568 3.75213 9.43623 -0.005890 0.013522 0.004541 6.67162 3.68728 19.81800 -0.001277 -0.009228 -0.016305 5.03933 16.07961 19.81800 0.001277 0.009228 -0.016305 4.17991 6.04050 17.54067 -0.008250 -0.010585 -0.024602 7.53104 13.72639 17.54067 0.008250 0.010585 -0.024602 7.84017 13.73837 11.57642 0.007847 -0.004211 0.010350 3.87078 6.02853 11.57642 -0.007847 0.004211 0.010350 8.50971 6.83062 6.75734 0.011346 -0.001916 0.000742 3.20124 12.93627 6.75734 -0.011346 0.001916 0.000742 9.79531 16.73471 14.29203 0.013214 0.011963 0.007539 1.91564 3.03219 14.29203 -0.013214 -0.011963 0.007539 3.98958 18.08551 6.24042 0.001546 -0.003213 -0.003375 7.72137 1.68139 6.24042 -0.001546 0.003213 -0.003375 3.13621 8.12993 14.48629 0.013234 0.008101 -0.017251 8.57474 11.63697 14.48629 -0.013234 -0.008101 -0.017251 4.61183 19.52296 6.42488 -0.011316 0.001518 -0.020654 7.09912 0.24393 6.42488 0.011316 -0.001518 -0.020654 3.54072 9.41282 15.27804 0.011208 -0.005810 -0.002087 8.17023 10.35407 15.27804 -0.011208 0.005810 -0.002087 7.95965 8.35930 6.40735 -0.008049 -0.000743 -0.005892 3.75130 11.40760 6.40735 0.008049 0.000743 -0.005892 9.20953 18.25874 14.47364 0.003572 0.001462 0.018687 2.50142 1.50815 14.47364 -0.003572 -0.001462 0.018687 8.35145 9.76229 6.98158 -0.002737 0.009532 0.004365 3.35950 10.00461 6.98158 0.002737 -0.009532 0.004365 9.43493 19.54736 15.37165 -0.002036 0.011205 0.010644 2.27602 0.21954 15.37165 0.002036 -0.011205 0.010644 8.72909 14.66888 8.87684 -0.001010 0.001213 0.003270 2.98186 5.09801 8.87684 0.001010 -0.001213 0.003270 3.32357 4.93667 20.26699 -0.003278 -0.006422 -0.002972 8.38738 14.83023 20.26699 0.003278 0.006422 -0.002972 7.73207 4.77000 16.89288 -0.000621 0.008758 0.003371 3.97888 14.99690 16.89288 0.000621 -0.008758 0.003371 4.33614 14.80679 11.98915 0.014472 -0.005363 0.006244 7.37481 4.96011 11.98915 -0.014472 0.005363 0.006244 8.03324 16.03323 8.51302 -0.001331 0.007237 0.001622 3.67771 3.73366 8.51302 0.001331 -0.007237 0.001622 4.49580 3.95667 20.72957 0.006488 -0.006793 -0.001770 7.21515 15.81022 20.72957 -0.006488 0.006793 -0.001770 6.86027 6.03700 16.51503 -0.006510 0.013626 -0.014681 4.85069 13.72990 16.51503 0.006510 -0.013626 -0.014681 5.11929 13.53445 12.52692 -0.010238 0.014832 -0.001725 6.59166 6.23245 12.52692 0.010238 -0.014832 -0.001725 3.42795 18.25207 12.47997 -0.009265 0.003738 -0.012222 8.28300 1.51483 12.47997 0.009265 -0.003738 -0.012222 9.06522 0.85537 17.18941 -0.001873 0.018030 0.001508 2.64574 18.91153 17.18941 0.001873 -0.018030 0.001508 2.30929 8.17953 20.33668 0.022224 0.014759 0.010544 9.40166 11.58737 20.33668 -0.022224 -0.014759 0.010544 10.11542 10.71298 9.02674 -0.021698 -0.006194 -0.004781 1.59553 9.05392 9.02674 0.021698 0.006194 -0.004781 4.07336 19.55098 13.16125 0.002899 -0.000168 -0.004025 7.63759 0.21592 13.16125 -0.002899 0.000168 -0.004025 7.93419 1.59004 16.48667 0.009481 0.000656 0.009410 3.77677 18.17685 16.48667 -0.009481 -0.000656 0.009410 3.58647 8.94435 20.78106 -0.013618 -0.018909 -0.001883 8.12448 10.82254 20.78106 0.013618 0.018909 -0.001883 8.99582 11.45549 8.31370 -0.019284 -0.009165 0.009830 2.71514 8.31141 8.31370 0.019284 0.009165 0.009830 7.41931 18.87509 9.19569 -0.007967 -0.003878 0.006781 4.29164 0.89181 9.19569 0.007967 0.003878 0.006781 3.66968 1.61292 20.25784 -0.001909 0.008050 -0.016330 8.04127 18.15397 20.25784 0.001909 -0.008050 -0.016330 6.43621 8.95581 17.08385 -0.002581 0.009466 -0.006767 5.27475 10.81109 17.08385 0.002581 -0.009466 -0.006767 4.65222 11.12292 12.71234 0.000710 -0.018118 0.009928 7.05874 8.64398 12.71234 -0.000710 0.018118 0.009928 8.54437 18.46597 8.21513 0.005782 0.008353 0.001038 3.16659 1.30093 8.21513 -0.005782 -0.008353 0.001038 2.19549 1.21466 20.73968 0.011200 -0.000031 0.003602 9.51546 18.55224 20.73968 -0.011200 0.000031 0.003602 7.69719 8.49962 16.27169 0.003845 0.011479 0.001217 4.01376 11.26728 16.27169 -0.003845 -0.011479 0.001217 3.88020 9.80815 13.04991 0.004557 0.037706 0.005642 7.83076 9.95875 13.04991 -0.004557 -0.037706 0.005642 4.87655 16.05062 8.51620 -0.000888 0.009294 -0.014672 6.83440 3.71628 8.51620 0.000888 -0.009294 -0.014672 7.28778 4.08828 20.45172 0.002764 -0.003752 -0.009868 4.42317 15.67862 20.45172 -0.002764 0.003752 -0.009868 3.94904 6.04465 16.58603 -0.004576 -0.008071 0.018749 7.76191 13.72224 16.58603 0.004576 0.008071 0.018749 7.89370 13.83106 12.56936 0.004295 0.007623 -0.012851 3.81725 5.93583 12.56936 -0.004295 -0.007623 -0.012851 5.16455 16.92859 9.80074 -0.006299 0.008175 -0.006684 6.54640 2.83830 9.80074 0.006299 -0.008175 -0.006684 7.10167 2.80063 19.61479 -0.001633 -0.004805 -0.004559 4.60928 16.96627 19.61479 0.001633 0.004805 -0.004559 4.27528 6.99119 17.82176 -0.007217 0.006248 0.005444 7.43567 12.77571 17.82176 0.007217 -0.006248 0.005444 8.25414 12.85851 11.38806 0.000707 0.001404 -0.009418 3.45682 6.90838 11.38806 -0.000707 -0.001404 -0.009418 8.21042 5.92909 6.47555 -0.005045 0.002620 0.006319 3.50053 13.83781 6.47555 0.005045 -0.002620 0.006319 9.28429 15.92913 14.55572 0.003934 0.010893 0.006408 2.42666 3.83777 14.55572 -0.003934 -0.010893 0.006408 9.49498 6.78966 6.84252 0.001970 0.002515 0.003447 2.21597 12.97724 6.84252 -0.001970 -0.002515 0.003447 10.67311 16.66594 14.75682 -0.007585 0.007459 -0.000499 1.03784 3.10096 14.75682 0.007585 -0.007459 -0.000499 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.006896 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1868205161 eV energy without entropy= -1372.1868205161 energy(sigma->0) = -1372.18682052 d Force = 0.7229720E-04[-0.518E-05, 0.150E-03] d Energy = 0.7345962E-04-0.116E-05 d Force = 0.2273488E+01[ 0.227E+01, 0.227E+01] d Ewald = 0.2273488E+01 0.142E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.1006082E-02 (-0.1703053E-01) number of electron 1120.0000001 magnetization augmentation part 70.0354711 magnetization free energy = -0.135031130524E+04 energy without entropy= -0.135031130524E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3379344E-03 (-0.4258761E-03) number of electron 1120.0000001 magnetization augmentation part 70.0353952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0141 1.0141 free energy = -0.135031164318E+04 energy without entropy= -0.135031164318E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3673774E-04 (-0.1417390E-04) number of electron 1120.0000001 magnetization augmentation part 70.0354157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 1.0780 1.5846 free energy = -0.135031160644E+04 energy without entropy= -0.135031160644E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.9844385E-05 (-0.7144271E-05) number of electron 1120.0000001 magnetization augmentation part 70.0354157 magnetization free energy = -0.135031159660E+04 energy without entropy= -0.135031159660E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5053 2 -39.5053 3 -38.0456 4 -38.0456 5 -39.1811 6 -39.1811 7 -37.6704 8 -37.6704 9 -37.9909 10 -37.9909 11 -37.2381 12 -37.2381 13 -36.9825 14 -36.9825 15 -38.5189 16 -38.5189 17 -41.7817 18 -43.8134 19 -43.3844 20 -41.8919 21 -42.3270 22 -42.3270 23 -41.1383 24 -41.1383 25 -42.1722 26 -42.1722 27 -41.1099 28 -41.1099 29 -40.9286 30 -40.9286 31 -42.6314 32 -42.6314 33 -98.1838 34 -98.1838 35 -97.3184 36 -97.3184 37 -96.4845 38 -96.4845 39 -98.9298 40 -98.9298 41 -98.2935 42 -98.2935 43 -96.3314 44 -96.3314 45 -96.9152 46 -96.9152 47 -98.1454 48 -98.1454 49 -97.1334 50 -97.1334 51 -96.3825 52 -96.3825 53 -96.6190 54 -96.6190 55 -95.9572 56 -95.9572 57 -95.8991 58 -95.8991 59 -95.7640 60 -95.7640 61 -94.3861 62 -94.3861 63 -97.2910 64 -97.2910 65 -77.7914 66 -77.7914 67 -76.1824 68 -76.1824 69 -76.4514 70 -76.4514 71 -77.9045 72 -77.9045 73 -77.8697 74 -77.8697 75 -76.7915 76 -76.7915 77 -76.3765 78 -76.3765 79 -78.3548 80 -78.3548 81 -77.6515 82 -77.6515 83 -76.8309 84 -76.8309 85 -76.1209 86 -76.1209 87 -78.4503 88 -78.4503 89 -77.6562 90 -77.6562 91 -76.9703 92 -76.9703 93 -75.6862 94 -75.6862 95 -78.7022 96 -78.7022 97 -78.1392 98 -78.1392 99 -75.6911 100 -75.6911 101 -76.6858 102 -76.6858 103 -77.6696 104 -77.6696 105 -77.8869 106 -77.8869 107 -76.1927 108 -76.1927 109 -76.5107 110 -76.5107 111 -77.8475 112 -77.8475 113 -77.7888 114 -77.7888 115 -76.9117 116 -76.9117 117 -76.1985 118 -76.1985 119 -78.4908 120 -78.4908 121 -77.6842 122 -77.6842 123 -75.7577 124 -75.7577 125 -76.2748 126 -76.2748 127 -77.4804 128 -77.4804 129 -79.6620 130 -79.6620 131 -78.3602 132 -78.3602 133 -79.3384 134 -79.3384 135 -77.6985 136 -77.6985 137 -78.8248 138 -78.8248 139 -77.0793 140 -77.0793 141 -77.5915 142 -77.5915 143 -77.8661 144 -77.8661 145 -77.3209 146 -77.3209 147 -77.5667 148 -77.5667 149 -76.0915 150 -76.0915 151 -79.0167 152 -79.0167 153 -78.4118 154 -78.4118 155 -76.8411 156 -76.8411 157 -77.7758 158 -77.7758 159 -77.8722 160 -77.8722 161 -78.5303 162 -78.5303 163 -77.3681 164 -77.3681 165 -77.1996 166 -77.1996 167 -78.0616 168 -78.0616 169 -78.8904 170 -78.8904 171 -77.6586 172 -77.6586 173 -42.7093 174 -42.7093 175 -41.7269 176 -41.7269 177 -43.3080 178 -43.3080 179 -41.6018 180 -41.6018 181 -42.2296 182 -42.2296 183 -40.6692 184 -40.6692 185 -42.8819 186 -42.8819 187 -41.0765 188 -41.0765 189 -42.3784 190 -42.3784 191 -39.5292 192 -39.5292 193 -40.7788 194 -40.7788 195 -40.8703 196 -40.8703 197 -42.0809 198 -42.0809 199 -41.1702 200 -41.1702 201 -41.3341 202 -41.3341 203 -41.1935 204 -41.1935 205 -40.7873 206 -40.7873 207 -40.8015 208 -40.8015 209 -39.3744 210 -39.3744 211 -42.5785 212 -42.5785 213 -40.6532 214 -40.6532 215 -41.0654 216 -41.0654 217 -39.5054 218 -39.5054 219 -42.4095 220 -42.4095 221 -42.1034 222 -42.1034 223 -40.8880 224 -40.8880 225 -41.1325 226 -41.1325 227 -41.4876 228 -41.4876 229 -41.8366 230 -41.8366 231 -39.7534 232 -39.7534 233 -41.4565 234 -41.4565 235 -41.0936 236 -41.0936 237 -42.1101 238 -42.1101 239 -41.4655 240 -41.4655 241 -40.9199 242 -40.9199 243 -41.3437 244 -41.3437 245 -41.8773 246 -41.8773 247 -40.1711 248 -40.1711 249 -40.3477 250 -40.3477 251 -41.4454 252 -41.4454 253 -42.4007 254 -42.4007 255 -41.2567 256 -41.2567 257 -42.4036 258 -42.4036 259 -40.9689 260 -40.9689 E-fermi : -1.7313 XC(G=0): -5.0613 alpha+bet : -4.2727 Fermi energy: -1.7313301553 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2241 2.00000 2 -32.2241 2.00000 3 -31.9178 2.00000 4 -31.9178 2.00000 5 -31.2492 2.00000 6 -31.2491 2.00000 7 -30.7625 2.00000 8 -30.7625 2.00000 9 -30.7253 2.00000 10 -30.7253 2.00000 11 -30.4049 2.00000 12 -30.4049 2.00000 13 -29.9618 2.00000 14 -29.9618 2.00000 15 -29.7148 2.00000 16 -29.7148 2.00000 17 -27.3859 2.00000 18 -27.3425 2.00000 19 -26.7104 2.00000 20 -26.6649 2.00000 21 -26.6183 2.00000 22 -26.5716 2.00000 23 -26.5588 2.00000 24 -26.5010 2.00000 25 -25.7528 2.00000 26 -25.6861 2.00000 27 -25.3233 2.00000 28 -25.2508 2.00000 29 -24.8570 2.00000 30 -24.7968 2.00000 31 -24.7127 2.00000 32 -24.6634 2.00000 33 -24.2242 2.00000 34 -24.2009 2.00000 35 -24.0384 2.00000 36 -24.0053 2.00000 37 -23.7499 2.00000 38 -23.6301 2.00000 39 -23.4648 2.00000 40 -23.4629 2.00000 41 -23.3989 2.00000 42 -23.3887 2.00000 43 -23.2639 2.00000 44 -23.2292 2.00000 45 -23.2056 2.00000 46 -23.1858 2.00000 47 -23.1746 2.00000 48 -23.1368 2.00000 49 -23.1196 2.00000 50 -23.0599 2.00000 51 -23.0575 2.00000 52 -23.0344 2.00000 53 -23.0315 2.00000 54 -23.0169 2.00000 55 -22.7773 2.00000 56 -22.7740 2.00000 57 -22.5887 2.00000 58 -22.5697 2.00000 59 -22.5669 2.00000 60 -22.5431 2.00000 61 -22.5378 2.00000 62 -22.5148 2.00000 63 -22.4977 2.00000 64 -22.4898 2.00000 65 -22.4707 2.00000 66 -22.4415 2.00000 67 -22.4342 2.00000 68 -22.4210 2.00000 69 -22.4165 2.00000 70 -22.3903 2.00000 71 -22.3859 2.00000 72 -22.3836 2.00000 73 -22.3602 2.00000 74 -22.3600 2.00000 75 -22.3543 2.00000 76 -22.3306 2.00000 77 -22.3118 2.00000 78 -22.3068 2.00000 79 -22.2913 2.00000 80 -22.2866 2.00000 81 -22.2770 2.00000 82 -22.2421 2.00000 83 -22.2421 2.00000 84 -22.2384 2.00000 85 -22.2200 2.00000 86 -22.2094 2.00000 87 -22.1028 2.00000 88 -22.0669 2.00000 89 -22.0525 2.00000 90 -22.0517 2.00000 91 -21.8716 2.00000 92 -21.8710 2.00000 93 -21.8554 2.00000 94 -21.8146 2.00000 95 -21.6426 2.00000 96 -21.6384 2.00000 97 -21.6165 2.00000 98 -21.5567 2.00000 99 -21.5173 2.00000 100 -21.4890 2.00000 101 -21.4796 2.00000 102 -21.4725 2.00000 103 -21.4392 2.00000 104 -21.4084 2.00000 105 -21.1719 2.00000 106 -21.1706 2.00000 107 -21.1043 2.00000 108 -21.0873 2.00000 109 -21.0116 2.00000 110 -20.9608 2.00000 111 -20.9206 2.00000 112 -20.8712 2.00000 113 -20.6910 2.00000 114 -20.6471 2.00000 115 -20.5954 2.00000 116 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18.89739 20.32336 -0.008361 0.008583 -0.009029 7.30308 9.27271 16.72446 -0.009178 -0.005607 0.000111 4.40787 10.49419 16.72446 0.009178 0.005607 0.000111 4.30100 10.30638 12.29573 -0.003457 0.003534 -0.009694 7.40995 9.46052 12.29573 0.003457 -0.003534 -0.009694 5.22537 16.01479 9.43607 -0.001049 -0.007055 -0.005398 6.48558 3.75210 9.43607 0.001049 0.007055 -0.005398 6.67164 3.68706 19.81729 0.002457 0.001347 -0.005705 5.03931 16.07984 19.81729 -0.002457 -0.001347 -0.005705 4.17956 6.04029 17.54027 0.003739 0.003432 0.015042 7.53139 13.72660 17.54027 -0.003739 -0.003432 0.015042 7.84048 13.73844 11.57638 0.006138 -0.007047 -0.000787 3.87047 6.02846 11.57638 -0.006138 0.007047 -0.000787 8.50999 6.83076 6.75723 0.004543 -0.004334 0.000608 3.20097 12.93614 6.75723 -0.004543 0.004334 0.000608 9.79556 16.73519 14.29231 0.000719 0.009113 0.002878 1.91539 3.03171 14.29231 -0.000719 -0.009113 0.002878 3.98955 18.08566 6.24030 -0.000975 0.010007 -0.004876 7.72140 1.68123 6.24030 0.000975 -0.010007 -0.004876 3.13687 8.12988 14.48560 0.013223 -0.011730 -0.015518 8.57408 11.63701 14.48560 -0.013223 0.011730 -0.015518 4.61155 19.52315 6.42413 0.009079 0.013361 -0.014868 7.09940 0.24374 6.42413 -0.009079 -0.013361 -0.014868 3.54116 9.41249 15.27790 0.005173 -0.010015 -0.010999 8.16979 10.35441 15.27790 -0.005173 0.010015 -0.010999 7.95949 8.35929 6.40740 -0.006515 -0.004182 -0.006098 3.75146 11.40761 6.40740 0.006515 0.004182 -0.006098 9.20958 18.25912 14.47423 0.002844 0.003688 0.019099 2.50137 1.50778 14.47423 -0.002844 -0.003688 0.019099 8.35114 9.76234 6.98171 -0.006786 0.005598 -0.001082 3.35981 10.00456 6.98171 0.006786 -0.005598 -0.001082 9.43486 19.54806 15.37197 -0.002188 0.010959 0.011879 2.27609 0.21884 15.37197 0.002188 -0.010959 0.011879 8.72904 14.66908 8.87695 -0.003984 0.004271 0.004724 2.98191 5.09782 8.87695 0.003984 -0.004271 0.004724 3.32361 4.93621 20.26706 -0.005638 -0.003452 -0.000177 8.38734 14.83069 20.26706 0.005638 0.003452 -0.000177 7.73221 4.77024 16.89292 0.011236 -0.004049 -0.002070 3.97874 14.99666 16.89292 -0.011236 0.004049 -0.002070 4.33636 14.80728 11.98941 0.019014 -0.011616 0.003050 7.37460 4.95962 11.98941 -0.019014 0.011616 0.003050 8.03328 16.03353 8.51310 -0.001745 0.007979 0.000670 3.67767 3.73337 8.51310 0.001745 -0.007979 0.000670 4.49603 3.95655 20.72954 0.013469 -0.010814 0.011280 7.21492 15.81034 20.72954 -0.013469 0.010814 0.011280 6.86014 6.03714 16.51491 0.000501 -0.008613 0.011369 4.85081 13.72975 16.51491 -0.000501 0.008613 0.011369 5.11901 13.53458 12.52730 -0.008955 0.015138 -0.003567 6.59194 6.23231 12.52730 0.008955 -0.015138 -0.003567 3.42758 18.25224 12.47968 -0.009703 -0.000717 -0.010892 8.28337 1.51466 12.47968 0.009703 0.000717 -0.010892 9.06527 0.85597 17.18957 -0.004108 0.015412 0.000603 2.64568 18.91093 17.18957 0.004108 -0.015412 0.000603 2.30945 8.17964 20.33687 0.017222 0.010029 0.008820 9.40150 11.58726 20.33687 -0.017222 -0.010029 0.008820 10.11463 10.71282 9.02670 -0.013494 -0.004319 -0.002907 1.59632 9.05408 9.02670 0.013494 0.004319 -0.002907 4.07329 19.55069 13.16132 0.005323 0.001124 -0.001963 7.63766 0.21621 13.16132 -0.005323 -0.001124 -0.001963 7.93426 1.59040 16.48688 0.006963 0.007792 0.005865 3.77670 18.17650 16.48688 -0.006963 -0.007792 0.005865 3.58642 8.94401 20.78106 -0.016395 -0.015135 -0.004896 8.12453 10.82288 20.78106 0.016395 0.015135 -0.004896 8.99493 11.45537 8.31413 -0.019861 -0.001848 0.007157 2.71602 8.31152 8.31413 0.019861 0.001848 0.007157 7.41900 18.87495 9.19591 -0.007793 -0.004445 0.007530 4.29195 0.89195 9.19591 0.007793 0.004445 0.007530 3.66962 1.61308 20.25698 -0.002946 0.007246 -0.015359 8.04133 18.15382 20.25698 0.002946 -0.007246 -0.015359 6.43612 8.95585 17.08358 -0.007083 0.006503 -0.004607 5.27483 10.81105 17.08358 0.007083 -0.006503 -0.004607 4.65267 11.12293 12.71261 0.005064 -0.008859 0.011483 7.05829 8.64396 12.71261 -0.005064 0.008859 0.011483 8.54460 18.46655 8.21539 0.002973 0.011201 0.004446 3.16635 1.30035 8.21539 -0.002973 -0.011201 0.004446 2.19596 1.21453 20.73984 0.008704 0.000438 0.003789 9.51499 18.55237 20.73984 -0.008704 -0.000438 0.003789 7.69720 8.49973 16.27177 0.008936 -0.000382 -0.005417 4.01375 11.26717 16.27177 -0.008936 0.000382 -0.005417 3.87997 9.80913 13.05014 0.003618 0.033910 0.005434 7.83098 9.95776 13.05014 -0.003618 -0.033910 0.005434 4.87662 16.05078 8.51574 0.003775 0.007979 -0.003234 6.83433 3.71612 8.51574 -0.003775 -0.007979 -0.003234 7.28776 4.08823 20.45127 -0.003845 -0.009041 -0.016820 4.42319 15.67867 20.45127 0.003845 0.009041 -0.016820 3.94872 6.04450 16.58639 -0.012163 -0.007849 -0.013474 7.76223 13.72240 16.58639 0.012163 0.007849 -0.013474 7.89402 13.83110 12.56904 0.004590 0.008943 -0.003316 3.81693 5.93580 12.56904 -0.004590 -0.008943 -0.003316 5.16430 16.92872 9.80060 -0.004768 0.003691 -0.007736 6.54665 2.83818 9.80060 0.004768 -0.003691 -0.007736 7.10152 2.80033 19.61451 0.001274 -0.009013 -0.005535 4.60943 16.96657 19.61451 -0.001274 0.009013 -0.005535 4.27496 6.99125 17.82169 -0.008320 -0.005235 0.001635 7.43599 12.77565 17.82169 0.008320 0.005235 0.001635 8.25417 12.85842 11.38797 -0.000635 0.003971 -0.009198 3.45678 6.90848 11.38797 0.000635 -0.003971 -0.009198 8.21034 5.92918 6.47589 -0.003434 0.004269 0.006473 3.50061 13.83772 6.47589 0.003434 -0.004269 0.006473 9.28440 15.92956 14.55597 0.006168 0.014227 0.004917 2.42656 3.83733 14.55597 -0.006168 -0.014227 0.004917 9.49512 6.78961 6.84266 0.006419 0.002033 0.003450 2.21583 12.97729 6.84266 -0.006419 -0.002033 0.003450 10.67312 16.66630 14.75689 0.001973 0.006686 0.004689 1.03783 3.10060 14.75689 -0.001973 -0.006686 0.004689 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.016481 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1882801096 eV energy without entropy= -1372.1882801096 energy(sigma->0) = -1372.18828011 d Force = 0.1422966E-02[ 0.949E-03, 0.190E-02] d Energy = 0.1459594E-02-0.366E-04 d Force = 0.4096506E+00[ 0.409E+00, 0.410E+00] d Ewald = 0.4096510E+00-0.347E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001460 1 .order -0.001423 -0.001897 -0.000949 (g-gl).g = 0.271E-02 g.g = 0.490E-02 gl.gl = 0.664E-02 g(Force) = 0.490E-02 g(Stress)= 0.000E+00 ortho =-0.451E-04 gamma = 0.40775 trial = 0.38896 opt step = 0.77805 (harmonic = 0.77805) maximal distance =0.00206726 next E = -1372.188718 (d E = -0.00190) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1110211E-03 (-0.1712168E-01) number of electron 1120.0000001 magnetization augmentation part 70.0366372 magnetization free energy = -0.135031171746E+04 energy without entropy= -0.135031171746E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3392393E-03 (-0.4363001E-03) number of electron 1120.0000001 magnetization augmentation part 70.0365454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0289 1.0289 free energy = -0.135031205670E+04 energy without entropy= -0.135031205670E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4032440E-04 (-0.1486872E-04) number of electron 1120.0000001 magnetization augmentation part 70.0365535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 1.0540 1.6045 free energy = -0.135031201638E+04 energy without entropy= -0.135031201638E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1084071E-04 (-0.7745834E-05) number of electron 1120.0000001 magnetization augmentation part 70.0366385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3300 2.0369 0.9766 0.9766 free energy = -0.135031200554E+04 energy without entropy= -0.135031200554E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1081848E-05 (-0.1084128E-05) number of electron 1120.0000001 magnetization augmentation part 70.0366385 magnetization free energy = -0.135031200445E+04 energy without entropy= -0.135031200445E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5049 2 -39.5049 3 -38.0436 4 -38.0436 5 -39.1818 6 -39.1818 7 -37.6684 8 -37.6684 9 -37.9884 10 -37.9884 11 -37.2382 12 -37.2382 13 -36.9858 14 -36.9858 15 -38.5175 16 -38.5175 17 -41.7766 18 -43.8129 19 -43.3893 20 -41.8925 21 -42.3243 22 -42.3243 23 -41.1400 24 -41.1400 25 -42.1709 26 -42.1709 27 -41.1093 28 -41.1093 29 -40.9268 30 -40.9268 31 -42.6319 32 -42.6319 33 -98.1805 34 -98.1805 35 -97.3167 36 -97.3167 37 -96.4853 38 -96.4853 39 -98.9295 40 -98.9295 41 -98.2951 42 -98.2951 43 -96.3309 44 -96.3309 45 -96.9146 46 -96.9146 47 -98.1438 48 -98.1438 49 -97.1346 50 -97.1346 51 -96.3785 52 -96.3785 53 -96.6188 54 -96.6188 55 -95.9562 56 -95.9562 57 -95.8979 58 -95.8979 59 -95.7615 60 -95.7615 61 -94.3885 62 -94.3885 63 -97.2894 64 -97.2894 65 -77.7905 66 -77.7905 67 -76.1789 68 -76.1789 69 -76.4560 70 -76.4560 71 -77.9031 72 -77.9031 73 -77.8654 74 -77.8654 75 -76.7943 76 -76.7943 77 -76.3717 78 -76.3717 79 -78.3526 80 -78.3526 81 -77.6469 82 -77.6469 83 -76.8290 84 -76.8290 85 -76.1170 86 -76.1170 87 -78.4501 88 -78.4501 89 -77.6546 90 -77.6546 91 -76.9666 92 -76.9666 93 -75.6912 94 -75.6912 95 -78.7048 96 -78.7048 97 -78.1470 98 -78.1470 99 -75.6902 100 -75.6902 101 -76.6806 102 -76.6806 103 -77.6660 104 -77.6660 105 -77.8888 106 -77.8888 107 -76.1900 108 -76.1900 109 -76.5062 110 -76.5062 111 -77.8494 112 -77.8494 113 -77.7866 114 -77.7866 115 -76.9083 116 -76.9083 117 -76.2046 118 -76.2046 119 -78.4885 120 -78.4885 121 -77.6823 122 -77.6823 123 -75.7629 124 -75.7629 125 -76.2769 126 -76.2769 127 -77.4777 128 -77.4777 129 -79.6644 130 -79.6644 131 -78.3585 132 -78.3585 133 -79.3380 134 -79.3380 135 -77.6945 136 -77.6945 137 -78.8221 138 -78.8221 139 -77.0810 140 -77.0810 141 -77.5911 142 -77.5911 143 -77.8635 144 -77.8635 145 -77.3203 146 -77.3203 147 -77.5637 148 -77.5637 149 -76.0947 150 -76.0947 151 -79.0177 152 -79.0177 153 -78.4111 154 -78.4111 155 -76.8418 156 -76.8418 157 -77.7734 158 -77.7734 159 -77.8728 160 -77.8728 161 -78.5280 162 -78.5280 163 -77.3690 164 -77.3690 165 -77.1998 166 -77.1998 167 -78.0591 168 -78.0591 169 -78.8898 170 -78.8898 171 -77.6557 172 -77.6557 173 -42.7075 174 -42.7075 175 -41.7305 176 -41.7305 177 -43.3158 178 -43.3158 179 -41.5969 180 -41.5969 181 -42.2301 182 -42.2301 183 -40.6650 184 -40.6650 185 -42.8793 186 -42.8793 187 -41.0729 188 -41.0729 189 -42.3748 190 -42.3748 191 -39.5323 192 -39.5323 193 -40.7831 194 -40.7831 195 -40.8656 196 -40.8656 197 -42.0791 198 -42.0791 199 -41.1754 200 -41.1754 201 -41.3242 202 -41.3242 203 -41.1911 204 -41.1911 205 -40.7876 206 -40.7876 207 -40.7965 208 -40.7965 209 -39.3794 210 -39.3794 211 -42.5818 212 -42.5818 213 -40.6533 214 -40.6533 215 -41.0649 216 -41.0649 217 -39.5072 218 -39.5072 219 -42.4123 220 -42.4123 221 -42.1014 222 -42.1014 223 -40.8878 224 -40.8878 225 -41.1321 226 -41.1321 227 -41.4900 228 -41.4900 229 -41.8355 230 -41.8355 231 -39.7552 232 -39.7552 233 -41.4582 234 -41.4582 235 -41.0941 236 -41.0941 237 -42.1053 238 -42.1053 239 -41.4646 240 -41.4646 241 -40.9279 242 -40.9279 243 -41.3439 244 -41.3439 245 -41.8734 246 -41.8734 247 -40.1720 248 -40.1720 249 -40.3432 250 -40.3432 251 -41.4432 252 -41.4432 253 -42.4004 254 -42.4004 255 -41.2523 256 -41.2523 257 -42.4040 258 -42.4040 259 -40.9692 260 -40.9692 E-fermi : -1.7317 XC(G=0): -5.0559 alpha+bet : -4.2727 Fermi energy: -1.7316791141 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2238 2.00000 2 -32.2238 2.00000 3 -31.9185 2.00000 4 -31.9185 2.00000 5 -31.2477 2.00000 6 -31.2477 2.00000 7 -30.7604 2.00000 8 -30.7604 2.00000 9 -30.7228 2.00000 10 -30.7228 2.00000 11 -30.4029 2.00000 12 -30.4029 2.00000 13 -29.9619 2.00000 14 -29.9619 2.00000 15 -29.7180 2.00000 16 -29.7180 2.00000 17 -27.3848 2.00000 18 -27.3412 2.00000 19 -26.7106 2.00000 20 -26.6651 2.00000 21 -26.6162 2.00000 22 -26.5713 2.00000 23 -26.5567 2.00000 24 -26.5008 2.00000 25 -25.7525 2.00000 26 -25.6857 2.00000 27 -25.3221 2.00000 28 -25.2497 2.00000 29 -24.8592 2.00000 30 -24.7992 2.00000 31 -24.7116 2.00000 32 -24.6625 2.00000 33 -24.2274 2.00000 34 -24.2040 2.00000 35 -24.0379 2.00000 36 -24.0048 2.00000 37 -23.7518 2.00000 38 -23.6325 2.00000 39 -23.4619 2.00000 40 -23.4600 2.00000 41 -23.3985 2.00000 42 -23.3883 2.00000 43 -23.2604 2.00000 44 -23.2254 2.00000 45 -23.2043 2.00000 46 -23.1839 2.00000 47 -23.1725 2.00000 48 -23.1355 2.00000 49 -23.1181 2.00000 50 -23.0612 2.00000 51 -23.0588 2.00000 52 -23.0335 2.00000 53 -23.0301 2.00000 54 -23.0160 2.00000 55 -22.7762 2.00000 56 -22.7727 2.00000 57 -22.5863 2.00000 58 -22.5684 2.00000 59 -22.5673 2.00000 60 -22.5415 2.00000 61 -22.5365 2.00000 62 -22.5130 2.00000 63 -22.4980 2.00000 64 -22.4888 2.00000 65 -22.4679 2.00000 66 -22.4415 2.00000 67 -22.4332 2.00000 68 -22.4197 2.00000 69 -22.4148 2.00000 70 -22.3941 2.00000 71 -22.3885 2.00000 72 -22.3821 2.00000 73 -22.3595 2.00000 74 -22.3578 2.00000 75 -22.3511 2.00000 76 -22.3290 2.00000 77 -22.3097 2.00000 78 -22.3042 2.00000 79 -22.2873 2.00000 80 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-0.001095 -0.015516 6.48549 3.75208 9.43591 0.007398 0.001095 -0.015516 6.67166 3.68684 19.81659 0.006900 0.010622 0.001261 5.03929 16.08006 19.81659 -0.006900 -0.010622 0.001261 4.17921 6.04009 17.53987 0.014835 0.016621 0.053736 7.53175 13.72681 17.53987 -0.014835 -0.016621 0.053736 7.84079 13.73851 11.57634 0.005466 -0.009393 -0.012273 3.87016 6.02839 11.57634 -0.005466 0.009393 -0.012273 8.51026 6.83089 6.75713 -0.001531 -0.005973 -0.000048 3.20069 12.93600 6.75713 0.001531 0.005973 -0.000048 9.79580 16.73567 14.29259 -0.011641 0.007299 -0.001112 1.91515 3.03123 14.29259 0.011641 -0.007299 -0.001112 3.98953 18.08581 6.24019 -0.003442 0.023175 -0.006366 7.72142 1.68108 6.24019 0.003442 -0.023175 -0.006366 3.13754 8.12984 14.48490 0.013158 -0.031665 -0.013723 8.57342 11.63706 14.48490 -0.013158 0.031665 -0.013723 4.61128 19.52335 6.42338 0.029155 0.025197 -0.009185 7.09967 0.24355 6.42338 -0.029155 -0.025197 -0.009185 3.54160 9.41215 15.27776 -0.000737 -0.014256 -0.019486 8.16935 10.35474 15.27776 0.000737 0.014256 -0.019486 7.95933 8.35928 6.40744 -0.005001 -0.007752 -0.006248 3.75163 11.40762 6.40744 0.005001 0.007752 -0.006248 9.20963 18.25949 14.47481 0.002141 0.005997 0.019769 2.50132 1.50741 14.47481 -0.002141 -0.005997 0.019769 8.35084 9.76239 6.98183 -0.010862 0.001628 -0.006516 3.36011 10.00451 6.98183 0.010862 -0.001628 -0.006516 9.43479 19.54875 15.37228 -0.002291 0.010930 0.013256 2.27617 0.21815 15.37228 0.002291 -0.010930 0.013256 8.72899 14.66928 8.87705 -0.006839 0.007271 0.006150 2.98196 5.09762 8.87705 0.006839 -0.007271 0.006150 3.32365 4.93576 20.26713 -0.007504 -0.001114 0.002515 8.38730 14.83114 20.26713 0.007504 0.001114 0.002515 7.73236 4.77048 16.89295 0.023033 -0.016818 -0.007442 3.97859 14.99642 16.89295 -0.023033 0.016818 -0.007442 4.33657 14.80777 11.98967 0.023339 -0.017528 0.000100 7.37438 4.95913 11.98967 -0.023339 0.017528 0.000100 8.03332 16.03382 8.51318 -0.002224 0.008673 0.000054 3.67764 3.73308 8.51318 0.002224 -0.008673 0.000054 4.49626 3.95643 20.72950 0.020333 -0.014951 0.024192 7.21470 15.81047 20.72950 -0.020333 0.014951 0.024192 6.86001 6.03729 16.51479 0.007543 -0.030534 0.037110 4.85094 13.72961 16.51479 -0.007543 0.030534 0.037110 5.11873 13.53472 12.52769 -0.007642 0.015390 -0.004901 6.59222 6.23218 12.52769 0.007642 -0.015390 -0.004901 3.42721 18.25240 12.47939 -0.010057 -0.005167 -0.009568 8.28374 1.51449 12.47939 0.010057 0.005167 -0.009568 9.06533 0.85657 17.18973 -0.006104 0.013007 -0.000352 2.64562 18.91033 17.18973 0.006104 -0.013007 -0.000352 2.30961 8.17975 20.33707 0.012401 0.005417 0.006873 9.40134 11.58714 20.33707 -0.012401 -0.005417 0.006873 10.11384 10.71266 9.02665 -0.005175 -0.002333 -0.001004 1.59711 9.05424 9.02665 0.005175 0.002333 -0.001004 4.07322 19.55040 13.16139 0.007741 0.002405 0.000261 7.63773 0.21650 13.16139 -0.007741 -0.002405 0.000261 7.93433 1.59076 16.48710 0.004372 0.015154 0.002263 3.77663 18.17614 16.48710 -0.004372 -0.015154 0.002263 3.58638 8.94368 20.78106 -0.019241 -0.011347 -0.008095 8.12458 10.82322 20.78106 0.019241 0.011347 -0.008095 8.99405 11.45526 8.31456 -0.020476 0.005041 0.004634 2.71690 8.31164 8.31456 0.020476 -0.005041 0.004634 7.41869 18.87481 9.19613 -0.007433 -0.004791 0.008585 4.29226 0.89209 9.19613 0.007433 0.004791 0.008585 3.66957 1.61323 20.25611 -0.004023 0.006065 -0.014249 8.04138 18.15367 20.25611 0.004023 -0.006065 -0.014249 6.43604 8.95589 17.08330 -0.011717 0.003509 -0.002365 5.27491 10.81101 17.08330 0.011717 -0.003509 -0.002365 4.65312 11.12295 12.71288 0.009332 0.000598 0.013086 7.05783 8.64395 12.71288 -0.009332 -0.000598 0.013086 8.54484 18.46713 8.21566 0.000030 0.014241 0.008071 3.16612 1.29977 8.21566 -0.000030 -0.014241 0.008071 2.19643 1.21440 20.74001 0.006175 0.000805 0.003958 9.51452 18.55250 20.74001 -0.006175 -0.000805 0.003958 7.69721 8.49984 16.27186 0.014051 -0.012311 -0.012097 4.01375 11.26705 16.27186 -0.014051 0.012311 -0.012097 3.87975 9.81012 13.05038 0.002603 0.030064 0.005581 7.83121 9.95678 13.05038 -0.002603 -0.030064 0.005581 4.87668 16.05094 8.51528 0.008590 0.006569 0.008844 6.83427 3.71595 8.51528 -0.008590 -0.006569 0.008844 7.28774 4.08818 20.45082 -0.010270 -0.014411 -0.023471 4.42321 15.67872 20.45082 0.010270 0.014411 -0.023471 3.94841 6.04435 16.58676 -0.019808 -0.007710 -0.045908 7.76254 13.72255 16.58676 0.019808 0.007710 -0.045908 7.89435 13.83113 12.56873 0.005014 0.010438 0.006630 3.81661 5.93577 12.56873 -0.005014 -0.010438 0.006630 5.16406 16.92885 9.80047 -0.003211 -0.000714 -0.008608 6.54690 2.83805 9.80047 0.003211 0.000714 -0.008608 7.10137 2.80003 19.61424 0.004157 -0.013421 -0.006550 4.60958 16.96687 19.61424 -0.004157 0.013421 -0.006550 4.27463 6.99130 17.82162 -0.009387 -0.016400 -0.002273 7.43632 12.77559 17.82162 0.009387 0.016400 -0.002273 8.25420 12.85832 11.38789 -0.002026 0.006715 -0.008885 3.45675 6.90858 11.38789 0.002026 -0.006715 -0.008885 8.21026 5.92926 6.47623 -0.001786 0.005932 0.006693 3.50069 13.83763 6.47623 0.001786 -0.005932 0.006693 9.28450 15.93000 14.55623 0.008235 0.017330 0.003647 2.42646 3.83690 14.55623 -0.008235 -0.017330 0.003647 9.49526 6.78956 6.84280 0.010944 0.001570 0.003536 2.21569 12.97734 6.84280 -0.010944 -0.001570 0.003536 10.67313 16.66666 14.75696 0.011593 0.006059 0.009858 1.03782 3.10024 14.75696 -0.011593 -0.006059 0.009858 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.010312 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1888414435 eV energy without entropy= -1372.1888414435 energy(sigma->0) = -1372.18884144 d Force = 0.5350471E-03[ 0.121E-03, 0.949E-03] d Energy = 0.5613339E-03-0.263E-04 d Force = 0.4091993E+00[ 0.409E+00, 0.409E+00] d Ewald = 0.4091990E+00 0.266E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5144834E-03 (-0.6908137E-02) number of electron 1120.0000001 magnetization augmentation part 70.0367285 magnetization free energy = -0.135031252002E+04 energy without entropy= -0.135031252002E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1395518E-03 (-0.1727436E-03) number of electron 1120.0000001 magnetization augmentation part 70.0368385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0016 1.0016 free energy = -0.135031265957E+04 energy without entropy= -0.135031265957E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1233739E-04 (-0.5440813E-05) number of electron 1120.0000001 magnetization augmentation part 70.0367786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3245 1.0657 1.5834 free energy = -0.135031264723E+04 energy without entropy= -0.135031264723E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.3010922E-05 (-0.2793243E-05) number of electron 1120.0000001 magnetization augmentation part 70.0367786 magnetization free energy = -0.135031264422E+04 energy without entropy= -0.135031264422E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5050 2 -39.5050 3 -38.0439 4 -38.0439 5 -39.1821 6 -39.1821 7 -37.6683 8 -37.6683 9 -37.9883 10 -37.9883 11 -37.2380 12 -37.2380 13 -36.9868 14 -36.9868 15 -38.5177 16 -38.5177 17 -41.7758 18 -43.8108 19 -43.3900 20 -41.8943 21 -42.3251 22 -42.3251 23 -41.1400 24 -41.1400 25 -42.1715 26 -42.1715 27 -41.1092 28 -41.1092 29 -40.9274 30 -40.9274 31 -42.6313 32 -42.6313 33 -98.1805 34 -98.1805 35 -97.3167 36 -97.3167 37 -96.4850 38 -96.4850 39 -98.9287 40 -98.9287 41 -98.2959 42 -98.2959 43 -96.3309 44 -96.3309 45 -96.9147 46 -96.9147 47 -98.1439 48 -98.1439 49 -97.1345 50 -97.1345 51 -96.3790 52 -96.3790 53 -96.6188 54 -96.6188 55 -95.9560 56 -95.9560 57 -95.8979 58 -95.8979 59 -95.7624 60 -95.7624 61 -94.3893 62 -94.3893 63 -97.2886 64 -97.2886 65 -77.7908 66 -77.7908 67 -76.1814 68 -76.1814 69 -76.4566 70 -76.4566 71 -77.9015 72 -77.9015 73 -77.8658 74 -77.8658 75 -76.7913 76 -76.7913 77 -76.3711 78 -76.3711 79 -78.3530 80 -78.3530 81 -77.6469 82 -77.6469 83 -76.8278 84 -76.8278 85 -76.1194 86 -76.1194 87 -78.4463 88 -78.4463 89 -77.6534 90 -77.6534 91 -76.9694 92 -76.9694 93 -75.6890 94 -75.6890 95 -78.7030 96 -78.7030 97 -78.1471 98 -78.1471 99 -75.6889 100 -75.6889 101 -76.6800 102 -76.6800 103 -77.6668 104 -77.6668 105 -77.8909 106 -77.8909 107 -76.1911 108 -76.1911 109 -76.5088 110 -76.5088 111 -77.8490 112 -77.8490 113 -77.7871 114 -77.7871 115 -76.9095 116 -76.9095 117 -76.2034 118 -76.2034 119 -78.4910 120 -78.4910 121 -77.6835 122 -77.6835 123 -75.7604 124 -75.7604 125 -76.2749 126 -76.2749 127 -77.4793 128 -77.4793 129 -79.6653 130 -79.6653 131 -78.3589 132 -78.3589 133 -79.3367 134 -79.3367 135 -77.6941 136 -77.6941 137 -78.8218 138 -78.8218 139 -77.0802 140 -77.0802 141 -77.5909 142 -77.5909 143 -77.8653 144 -77.8653 145 -77.3210 146 -77.3210 147 -77.5646 148 -77.5646 149 -76.0970 150 -76.0970 151 -79.0166 152 -79.0166 153 -78.4112 154 -78.4112 155 -76.8410 156 -76.8410 157 -77.7721 158 -77.7721 159 -77.8741 160 -77.8741 161 -78.5287 162 -78.5287 163 -77.3679 164 -77.3679 165 -77.2003 166 -77.2003 167 -78.0596 168 -78.0596 169 -78.8892 170 -78.8892 171 -77.6557 172 -77.6557 173 -42.7100 174 -42.7100 175 -41.7287 176 -41.7287 177 -43.3130 178 -43.3130 179 -41.5988 180 -41.5988 181 -42.2289 182 -42.2289 183 -40.6635 184 -40.6635 185 -42.8788 186 -42.8788 187 -41.0717 188 -41.0717 189 -42.3749 190 -42.3749 191 -39.5319 192 -39.5319 193 -40.7800 194 -40.7800 195 -40.8699 196 -40.8699 197 -42.0786 198 -42.0786 199 -41.1733 200 -41.1733 201 -41.3276 202 -41.3276 203 -41.1936 204 -41.1936 205 -40.7881 206 -40.7881 207 -40.7972 208 -40.7972 209 -39.3827 210 -39.3827 211 -42.5813 212 -42.5813 213 -40.6541 214 -40.6541 215 -41.0651 216 -41.0651 217 -39.5098 218 -39.5098 219 -42.4119 220 -42.4119 221 -42.1006 222 -42.1006 223 -40.8866 224 -40.8866 225 -41.1320 226 -41.1320 227 -41.4909 228 -41.4909 229 -41.8365 230 -41.8365 231 -39.7544 232 -39.7544 233 -41.4560 234 -41.4560 235 -41.0960 236 -41.0960 237 -42.1063 238 -42.1063 239 -41.4657 240 -41.4657 241 -40.9241 242 -40.9241 243 -41.3441 244 -41.3441 245 -41.8729 246 -41.8729 247 -40.1703 248 -40.1703 249 -40.3455 250 -40.3455 251 -41.4445 252 -41.4445 253 -42.4010 254 -42.4010 255 -41.2528 256 -41.2528 257 -42.4031 258 -42.4031 259 -40.9689 260 -40.9689 E-fermi : -1.7348 XC(G=0): -5.0579 alpha+bet : -4.2727 Fermi energy: -1.7347929786 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2238 2.00000 2 -32.2238 2.00000 3 -31.9188 2.00000 4 -31.9188 2.00000 5 -31.2479 2.00000 6 -31.2479 2.00000 7 -30.7607 2.00000 8 -30.7607 2.00000 9 -30.7228 2.00000 10 -30.7228 2.00000 11 -30.4028 2.00000 12 -30.4028 2.00000 13 -29.9618 2.00000 14 -29.9618 2.00000 15 -29.7189 2.00000 16 -29.7189 2.00000 17 -27.3848 2.00000 18 -27.3413 2.00000 19 -26.7114 2.00000 20 -26.6659 2.00000 21 -26.6159 2.00000 22 -26.5715 2.00000 23 -26.5564 2.00000 24 -26.5010 2.00000 25 -25.7523 2.00000 26 -25.6855 2.00000 27 -25.3222 2.00000 28 -25.2498 2.00000 29 -24.8595 2.00000 30 -24.7993 2.00000 31 -24.7110 2.00000 32 -24.6618 2.00000 33 -24.2275 2.00000 34 -24.2041 2.00000 35 -24.0369 2.00000 36 -24.0038 2.00000 37 -23.7509 2.00000 38 -23.6318 2.00000 39 -23.4618 2.00000 40 -23.4598 2.00000 41 -23.3980 2.00000 42 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0.019427 8.35059 9.76243 6.98185 -0.008463 0.002011 -0.004661 3.36037 10.00447 6.98185 0.008463 -0.002011 -0.004661 9.43473 19.54923 15.37256 -0.003977 0.009864 0.010544 2.27623 0.21767 15.37256 0.003977 -0.009864 0.010544 8.72891 14.66944 8.87716 -0.005546 0.006161 0.005159 2.98204 5.09745 8.87716 0.005546 -0.006161 0.005159 3.32362 4.93549 20.26720 -0.006433 -0.001642 0.002873 8.38733 14.83141 20.26720 0.006433 0.001642 0.002873 7.73261 4.77049 16.89292 0.016374 -0.010698 -0.003951 3.97834 14.99640 16.89292 -0.016374 0.010698 -0.003951 4.33687 14.80791 11.98982 0.017308 -0.011413 0.002587 7.37408 4.95898 11.98982 -0.017308 0.011413 0.002587 8.03332 16.03405 8.51322 -0.002094 0.007890 0.000418 3.67763 3.73285 8.51322 0.002094 -0.007890 0.000418 4.49654 3.95625 20.72966 0.016607 -0.012612 0.018393 7.21441 15.81065 20.72966 -0.016607 0.012612 0.018393 6.85999 6.03714 16.51500 0.005033 -0.021888 0.027579 4.85096 13.72976 16.51500 -0.005033 0.021888 0.027579 5.11852 13.53491 12.52787 -0.006323 0.012042 -0.000242 6.59243 6.23199 12.52787 0.006323 -0.012042 -0.000242 3.42692 18.25246 12.47915 -0.009655 -0.005435 -0.008697 8.28403 1.51443 12.47915 0.009655 0.005435 -0.008697 9.06532 0.85701 17.18982 -0.004381 0.011266 -0.000346 2.64564 18.90989 17.18982 0.004381 -0.011266 -0.000346 2.30980 8.17986 20.33723 0.008288 0.002314 0.005113 9.40116 11.58704 20.33723 -0.008288 -0.002314 0.005113 10.11335 10.71255 9.02662 -0.004200 -0.002029 -0.001075 1.59760 9.05435 9.02662 0.004200 0.002029 -0.001075 4.07324 19.55025 13.16143 0.008441 0.002224 0.000657 7.63771 0.21664 13.16143 -0.008441 -0.002224 0.000657 7.93440 1.59107 16.48724 0.004041 0.013801 0.002091 3.77655 18.17582 16.48724 -0.004041 -0.013801 0.002091 3.58621 8.94340 20.78100 -0.012917 -0.009339 -0.005831 8.12475 10.82350 20.78100 0.012917 0.009339 -0.005831 8.99340 11.45523 8.31484 -0.019953 0.004955 0.004515 2.71756 8.31166 8.31484 0.019953 -0.004955 0.004515 7.41846 18.87469 9.19632 -0.004387 -0.004281 0.007485 4.29249 0.89221 9.19632 0.004387 0.004281 0.007485 3.66951 1.61336 20.25551 -0.004000 0.005158 -0.014138 8.04144 18.15353 20.25551 0.004000 -0.005158 -0.014138 6.43591 8.95594 17.08313 -0.013510 0.001632 -0.001622 5.27505 10.81096 17.08313 0.013510 -0.001632 -0.001622 4.65344 11.12296 12.71314 0.010366 0.002021 0.010731 7.05751 8.64394 12.71314 -0.010366 -0.002021 0.010731 8.54497 18.46756 8.21587 -0.000110 0.011977 0.006627 3.16598 1.29933 8.21587 0.000110 -0.011977 0.006627 2.19674 1.21433 20.74013 0.007355 -0.000424 0.002666 9.51421 18.55257 20.74013 -0.007355 0.000424 0.002666 7.69732 8.49982 16.27182 0.011785 -0.009741 -0.010114 4.01364 11.26708 16.27182 -0.011785 0.009741 -0.010114 3.87964 9.81090 13.05055 0.000515 0.025166 0.006604 7.83131 9.95600 13.05055 -0.000515 -0.025166 0.006604 4.87678 16.05108 8.51509 0.008046 0.005988 0.006690 6.83417 3.71581 8.51509 -0.008046 -0.005988 0.006690 7.28766 4.08805 20.45039 -0.004983 -0.011221 -0.018418 4.42330 15.67885 20.45039 0.004983 0.011221 -0.018418 3.94808 6.04420 16.58663 -0.016229 -0.007804 -0.031283 7.76287 13.72269 16.58663 0.016229 0.007804 -0.031283 7.89457 13.83123 12.56860 0.005081 0.010090 0.006551 3.81638 5.93567 12.56860 -0.005081 -0.010090 0.006551 5.16389 16.92892 9.80033 -0.002414 -0.004533 -0.009596 6.54706 2.83798 9.80033 0.002414 0.004533 -0.009596 7.10132 2.79976 19.61403 0.002524 -0.009157 -0.005729 4.60964 16.96714 19.61403 -0.002524 0.009157 -0.005729 4.27438 6.99122 17.82157 -0.008455 -0.010812 -0.000156 7.43657 12.77568 17.82157 0.008455 0.010812 -0.000156 8.25420 12.85832 11.38778 -0.000275 0.002570 -0.009365 3.45675 6.90858 11.38778 0.000275 -0.002570 -0.009365 8.21020 5.92936 6.47648 -0.001630 0.003353 0.005566 3.50075 13.83754 6.47648 0.001630 -0.003353 0.005566 9.28462 15.93038 14.55640 0.006609 0.015400 0.004109 2.42634 3.83652 14.55640 -0.006609 -0.015400 0.004109 9.49542 6.78955 6.84290 0.009592 0.001148 0.003168 2.21553 12.97735 6.84290 -0.009592 -0.001148 0.003168 10.67323 16.66691 14.75708 0.010688 0.006242 0.009206 1.03773 3.09999 14.75708 -0.010688 -0.006242 0.009206 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.010535 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1898518569 eV energy without entropy= -1372.1898518569 energy(sigma->0) = -1372.18985186 d Force = 0.9945739E-03[ 0.829E-03, 0.116E-02] d Energy = 0.1010413E-02-0.158E-04 d Force = 0.6309276E+00[ 0.631E+00, 0.631E+00] d Ewald = 0.6309287E+00-0.107E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001010 1 .order -0.000995 -0.001160 -0.000829 (g-gl).g = 0.702E-02 g.g = 0.705E-02 gl.gl = 0.490E-02 g(Force) = 0.705E-02 g(Stress)= 0.000E+00 ortho = 0.311E-03 gamma = 1.43447 trial = 0.15476 opt step = 0.54286 (harmonic = 0.54286) maximal distance =0.00275517 next E = -1372.190876 (d E = -0.00203) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.4974416E-03 (-0.4351871E-01) number of electron 1120.0000001 magnetization augmentation part 70.0371381 magnetization free energy = -0.135031214979E+04 energy without entropy= -0.135031214979E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.8543566E-03 (-0.1085744E-02) number of electron 1120.0000001 magnetization augmentation part 70.0374716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9980 0.9980 free energy = -0.135031300415E+04 energy without entropy= -0.135031300415E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.8086147E-04 (-0.3756045E-04) number of electron 1120.0000001 magnetization augmentation part 70.0372820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3056 1.0846 1.5267 free energy = -0.135031292329E+04 energy without entropy= -0.135031292329E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2602412E-04 (-0.1830567E-04) number of electron 1120.0000001 magnetization augmentation part 70.0372350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2943 1.9904 0.9463 0.9463 free energy = -0.135031289726E+04 energy without entropy= -0.135031289726E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.2132176E-05 (-0.2638875E-05) number of electron 1120.0000001 magnetization augmentation part 70.0372350 magnetization free energy = -0.135031289513E+04 energy without entropy= -0.135031289513E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5055 2 -39.5055 3 -38.0465 4 -38.0465 5 -39.1827 6 -39.1827 7 -37.6693 8 -37.6693 9 -37.9899 10 -37.9899 11 -37.2374 12 -37.2374 13 -36.9876 14 -36.9876 15 -38.5192 16 -38.5192 17 -41.7760 18 -43.8043 19 -43.3906 20 -41.8999 21 -42.3290 22 -42.3290 23 -41.1391 24 -41.1391 25 -42.1741 26 -42.1741 27 -41.1094 28 -41.1094 29 -40.9292 30 -40.9292 31 -42.6297 32 -42.6297 33 -98.1818 34 -98.1818 35 -97.3175 36 -97.3175 37 -96.4833 38 -96.4833 39 -98.9268 40 -98.9268 41 -98.2987 42 -98.2987 43 -96.3309 44 -96.3309 45 -96.9158 46 -96.9158 47 -98.1449 48 -98.1449 49 -97.1345 50 -97.1345 51 -96.3814 52 -96.3814 53 -96.6192 54 -96.6192 55 -95.9568 56 -95.9568 57 -95.8994 58 -95.8994 59 -95.7656 60 -95.7656 61 -94.3902 62 -94.3902 63 -97.2868 64 -97.2868 65 -77.7904 66 -77.7904 67 -76.1882 68 -76.1882 69 -76.4603 70 -76.4603 71 -77.8969 72 -77.8969 73 -77.8688 74 -77.8688 75 -76.7842 76 -76.7842 77 -76.3673 78 -76.3673 79 -78.3542 80 -78.3542 81 -77.6474 82 -77.6474 83 -76.8252 84 -76.8252 85 -76.1235 86 -76.1235 87 -78.4357 88 -78.4357 89 -77.6519 90 -77.6519 91 -76.9784 92 -76.9784 93 -75.6845 94 -75.6845 95 -78.6976 96 -78.6976 97 -78.1487 98 -78.1487 99 -75.6858 100 -75.6858 101 -76.6771 102 -76.6771 103 -77.6691 104 -77.6691 105 -77.8976 106 -77.8976 107 -76.1948 108 -76.1948 109 -76.5156 110 -76.5156 111 -77.8495 112 -77.8495 113 -77.7903 114 -77.7903 115 -76.9129 116 -76.9129 117 -76.1999 118 -76.1999 119 -78.4987 120 -78.4987 121 -77.6874 122 -77.6874 123 -75.7526 124 -75.7526 125 -76.2711 126 -76.2711 127 -77.4847 128 -77.4847 129 -79.6676 130 -79.6676 131 -78.3607 132 -78.3607 133 -79.3327 134 -79.3327 135 -77.6944 136 -77.6944 137 -78.8220 138 -78.8220 139 -77.0773 140 -77.0773 141 -77.5905 142 -77.5905 143 -77.8710 144 -77.8710 145 -77.3241 146 -77.3241 147 -77.5677 148 -77.5677 149 -76.1027 150 -76.1027 151 -79.0142 152 -79.0142 153 -78.4124 154 -78.4124 155 -76.8392 156 -76.8392 157 -77.7692 158 -77.7692 159 -77.8782 160 -77.8782 161 -78.5312 162 -78.5312 163 -77.3641 164 -77.3641 165 -77.2022 166 -77.2022 167 -78.0620 168 -78.0620 169 -78.8877 170 -78.8877 171 -77.6576 172 -77.6576 173 -42.7159 174 -42.7159 175 -41.7257 176 -41.7257 177 -43.3059 178 -43.3059 179 -41.6050 180 -41.6050 181 -42.2252 182 -42.2252 183 -40.6623 184 -40.6623 185 -42.8767 186 -42.8767 187 -41.0704 188 -41.0704 189 -42.3764 190 -42.3764 191 -39.5293 192 -39.5293 193 -40.7726 194 -40.7726 195 -40.8820 196 -40.8820 197 -42.0780 198 -42.0780 199 -41.1663 200 -41.1663 201 -41.3362 202 -41.3362 203 -41.2012 204 -41.2012 205 -40.7905 206 -40.7905 207 -40.8007 208 -40.8007 209 -39.3902 210 -39.3902 211 -42.5799 212 -42.5799 213 -40.6575 214 -40.6575 215 -41.0670 216 -41.0670 217 -39.5156 218 -39.5156 219 -42.4105 220 -42.4105 221 -42.0991 222 -42.0991 223 -40.8830 224 -40.8830 225 -41.1322 226 -41.1322 227 -41.4934 228 -41.4934 229 -41.8402 230 -41.8402 231 -39.7522 232 -39.7522 233 -41.4514 234 -41.4514 235 -41.1017 236 -41.1017 237 -42.1096 238 -42.1096 239 -41.4670 240 -41.4670 241 -40.9156 242 -40.9156 243 -41.3465 244 -41.3465 245 -41.8731 246 -41.8731 247 -40.1649 248 -40.1649 249 -40.3519 250 -40.3519 251 -41.4494 252 -41.4494 253 -42.4024 254 -42.4024 255 -41.2564 256 -41.2564 257 -42.4006 258 -42.4006 259 -40.9699 260 -40.9699 E-fermi : -1.6174 XC(G=0): -5.0643 alpha+bet : -4.2727 Fermi energy: -1.6174190482 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2243 2.00000 2 -32.2243 2.00000 3 -31.9194 2.00000 4 -31.9193 2.00000 5 -31.2494 2.00000 6 -31.2494 2.00000 7 -30.7633 2.00000 8 -30.7633 2.00000 9 -30.7243 2.00000 10 -30.7243 2.00000 11 -30.4038 2.00000 12 -30.4038 2.00000 13 -29.9612 2.00000 14 -29.9612 2.00000 15 -29.7198 2.00000 16 -29.7198 2.00000 17 -27.3849 2.00000 18 -27.3416 2.00000 19 -26.7138 2.00000 20 -26.6684 2.00000 21 -26.6167 2.00000 22 -26.5725 2.00000 23 -26.5571 2.00000 24 -26.5022 2.00000 25 -25.7525 2.00000 26 -25.6859 2.00000 27 -25.3233 2.00000 28 -25.2506 2.00000 29 -24.8591 2.00000 30 -24.7987 2.00000 31 -24.7095 2.00000 32 -24.6600 2.00000 33 -24.2279 2.00000 34 -24.2044 2.00000 35 -24.0340 2.00000 36 -24.0007 2.00000 37 -23.7486 2.00000 38 -23.6300 2.00000 39 -23.4625 2.00000 40 -23.4605 2.00000 41 -23.3965 2.00000 42 -23.3863 2.00000 43 -23.2670 2.00000 44 -23.2327 2.00000 45 -23.2058 2.00000 46 -23.1830 2.00000 47 -23.1736 2.00000 48 -23.1301 2.00000 49 -23.1162 2.00000 50 -23.0563 2.00000 51 -23.0538 2.00000 52 -23.0353 2.00000 53 -23.0309 2.00000 54 -23.0177 2.00000 55 -22.7796 2.00000 56 -22.7763 2.00000 57 -22.5867 2.00000 58 -22.5697 2.00000 59 -22.5676 2.00000 60 -22.5434 2.00000 61 -22.5422 2.00000 62 -22.5192 2.00000 63 -22.4998 2.00000 64 -22.4970 2.00000 65 -22.4776 2.00000 66 -22.4424 2.00000 67 -22.4415 2.00000 68 -22.4183 2.00000 69 -22.4156 2.00000 70 -22.3964 2.00000 71 -22.3917 2.00000 72 -22.3808 2.00000 73 -22.3611 2.00000 74 -22.3560 2.00000 75 -22.3524 2.00000 76 -22.3271 2.00000 77 -22.3131 2.00000 78 -22.3075 2.00000 79 -22.2933 2.00000 80 -22.2892 2.00000 81 -22.2803 2.00000 82 -22.2407 2.00000 83 -22.2406 2.00000 84 -22.2359 2.00000 85 -22.2211 2.00000 86 -22.2123 2.00000 87 -22.1023 2.00000 88 -22.0664 2.00000 89 -22.0498 2.00000 90 -22.0490 2.00000 91 -21.8723 2.00000 92 -21.8717 2.00000 93 -21.8570 2.00000 94 -21.8162 2.00000 95 -21.6401 2.00000 96 -21.6362 2.00000 97 -21.6141 2.00000 98 -21.5543 2.00000 99 -21.5092 2.00000 100 -21.4868 2.00000 101 -21.4820 2.00000 102 -21.4724 2.00000 103 -21.4365 2.00000 104 -21.4146 2.00000 105 -21.1774 2.00000 106 -21.1720 2.00000 107 -21.1085 2.00000 108 -21.0872 2.00000 109 -21.0062 2.00000 110 -20.9536 2.00000 111 -20.9297 2.00000 112 -20.8806 2.00000 113 -20.6957 2.00000 114 -20.6521 2.00000 115 -20.5985 2.00000 116 -20.5830 2.00000 117 -20.5696 2.00000 118 -20.5524 2.00000 119 -20.5464 2.00000 120 -20.5250 2.00000 121 -20.4922 2.00000 122 -20.4419 2.00000 123 -20.4401 2.00000 124 -20.4254 2.00000 125 -16.9272 2.00000 126 -16.9267 2.00000 127 -16.7410 2.00000 128 -16.7405 2.00000 129 -16.3213 2.00000 130 -16.3205 2.00000 131 -16.0057 2.00000 132 -16.0057 2.00000 133 -15.7790 2.00000 134 -15.7787 2.00000 135 -15.6820 2.00000 136 -15.6816 2.00000 137 -15.6515 2.00000 138 -15.6509 2.00000 139 -15.6061 2.00000 140 -15.6058 2.00000 141 -15.5379 2.00000 142 -15.5378 2.00000 143 -15.4579 2.00000 144 -15.4576 2.00000 145 -15.4259 2.00000 146 -15.4259 2.00000 147 -15.4142 2.00000 148 -15.4137 2.00000 149 -15.2507 2.00000 150 -15.2501 2.00000 151 -14.8059 2.00000 152 -14.8052 2.00000 153 -14.7858 2.00000 154 -14.7851 2.00000 155 -14.7616 2.00000 156 -14.7607 2.00000 157 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14.83208 20.26735 0.003925 0.002601 0.003870 7.73325 4.77053 16.89284 -0.000634 0.005326 0.005351 3.97770 14.99637 16.89284 0.000634 -0.005326 0.005351 4.33762 14.80828 11.99020 0.002362 0.003682 0.008807 7.37334 4.95862 11.99020 -0.002362 -0.003682 0.008807 8.03334 16.03463 8.51334 -0.001744 0.006068 0.001023 3.67761 3.73227 8.51334 0.001744 -0.006068 0.001023 4.49725 3.95580 20.73007 0.007216 -0.006546 0.003952 7.21371 15.81110 20.73007 -0.007216 0.006546 0.003952 6.85995 6.03677 16.51553 -0.001190 -0.000123 0.003985 4.85100 13.73012 16.51553 0.001190 0.000123 0.003985 5.11798 13.53539 12.52833 -0.003099 0.003908 0.011410 6.59297 6.23151 12.52833 0.003099 -0.003908 0.011410 3.42621 18.25261 12.47856 -0.008591 -0.005946 -0.006465 8.28475 1.51429 12.47856 0.008591 0.005946 -0.006465 9.06528 0.85811 17.19005 -0.000186 0.007055 -0.000181 2.64567 18.90879 17.19005 0.000186 -0.007055 -0.000181 2.31026 8.18012 20.33765 -0.001613 -0.005150 0.001031 9.40069 11.58678 20.33765 0.001613 0.005150 0.001031 10.11212 10.71227 9.02654 -0.001859 -0.001367 -0.001270 1.59883 9.05463 9.02654 0.001859 0.001367 -0.001270 4.07328 19.54989 13.16154 0.010107 0.001636 0.001293 7.63767 0.21701 13.16154 -0.010107 -0.001636 0.001293 7.93458 1.59187 16.48759 0.003378 0.010449 0.001925 3.77637 18.17503 16.48759 -0.003378 -0.010449 0.001925 3.58578 8.94270 20.78085 0.002887 -0.004514 -0.000395 8.12517 10.82420 20.78085 -0.002887 0.004514 -0.000395 8.99175 11.45517 8.31554 -0.018979 0.004262 0.004334 2.71920 8.31173 8.31554 0.018979 -0.004262 0.004334 7.41787 18.87440 9.19680 0.003233 -0.002840 0.004712 4.29308 0.89250 9.19680 -0.003233 0.002840 0.004712 3.66936 1.61370 20.25401 -0.003727 0.002961 -0.013905 8.04159 18.15320 20.25401 0.003727 -0.002961 -0.013905 6.43557 8.95607 17.08269 -0.018347 -0.003160 0.000628 5.27538 10.81083 17.08269 0.018347 0.003160 0.000628 4.65426 11.12299 12.71377 0.012857 0.005588 0.004840 7.05669 8.64391 12.71377 -0.012857 -0.005588 0.004840 8.54531 18.46866 8.21639 -0.000343 0.006384 0.003159 3.16565 1.29824 8.21639 0.000343 -0.006384 0.003159 2.19753 1.21416 20.74045 0.010386 -0.003414 -0.000360 9.51342 18.55274 20.74045 -0.010386 0.003414 -0.000360 7.69759 8.49975 16.27172 0.005958 -0.003403 -0.004951 4.01336 11.26715 16.27172 -0.005958 0.003403 -0.004951 3.87936 9.81287 13.05099 -0.004649 0.013014 0.009337 7.83159 9.95403 13.05099 0.004649 -0.013014 0.009337 4.87704 16.05144 8.51460 0.006617 0.004503 0.001027 6.83392 3.71546 8.51460 -0.006617 -0.004503 0.001027 7.28744 4.08771 20.44930 0.008468 -0.003200 -0.006142 4.42352 15.67919 20.44930 -0.008468 0.003200 -0.006142 3.94726 6.04384 16.58629 -0.007245 -0.008000 0.005649 7.76369 13.72306 16.58629 0.007245 0.008000 0.005649 7.89513 13.83147 12.56828 0.005291 0.009065 0.006461 3.81583 5.93543 12.56828 -0.005291 -0.009065 0.006461 5.16348 16.92908 9.79998 -0.000590 -0.013803 -0.012161 6.54747 2.83781 9.79998 0.000590 0.013803 -0.012161 7.10118 2.79908 19.61352 -0.001740 0.002212 -0.003530 4.60977 16.96782 19.61352 0.001740 -0.002212 -0.003530 4.27374 6.99099 17.82142 -0.005887 0.003083 0.005786 7.43721 12.77590 17.82142 0.005887 -0.003083 0.005786 8.25421 12.85831 11.38749 0.004272 -0.008150 -0.010672 3.45674 6.90859 11.38749 -0.004272 0.008150 -0.010672 8.21005 5.92959 6.47710 -0.001166 -0.003119 0.002767 3.50090 13.83731 6.47710 0.001166 0.003119 0.002767 9.28491 15.93132 14.55683 0.002536 0.010581 0.005427 2.42604 3.83558 14.55683 -0.002536 -0.010581 0.005427 9.49582 6.78951 6.84317 0.006100 0.000213 0.002217 2.21513 12.97739 6.84317 -0.006100 -0.000213 0.002217 10.67346 16.66754 14.75737 0.008641 0.006592 0.007826 1.03749 3.09936 14.75737 -0.008641 -0.006592 0.007826 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.008200 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1910284486 eV energy without entropy= -1372.1910284486 energy(sigma->0) = -1372.19102845 d Force = 0.1154917E-02[ 0.230E-03, 0.208E-02] d Energy = 0.1176592E-02-0.217E-04 d Force = 0.1583979E+01[ 0.159E+01, 0.158E+01] d Ewald = 0.1583978E+01 0.332E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.3037942E-03 (-0.5841295E-02) number of electron 1120.0000001 magnetization augmentation part 70.0366561 magnetization free energy = -0.135031320106E+04 energy without entropy= -0.135031320106E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1285001E-03 (-0.1480840E-03) number of electron 1120.0000001 magnetization augmentation part 70.0367112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0418 1.0418 free energy = -0.135031332956E+04 energy without entropy= -0.135031332956E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.9610085E-05 (-0.3575884E-05) number of electron 1120.0000001 magnetization augmentation part 70.0367112 magnetization free energy = -0.135031331995E+04 energy without entropy= -0.135031331995E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5052 2 -39.5052 3 -38.0467 4 -38.0467 5 -39.1826 6 -39.1826 7 -37.6697 8 -37.6697 9 -37.9898 10 -37.9898 11 -37.2376 12 -37.2376 13 -36.9877 14 -36.9877 15 -38.5193 16 -38.5193 17 -41.7755 18 -43.8035 19 -43.3896 20 -41.9006 21 -42.3290 22 -42.3290 23 -41.1385 24 -41.1385 25 -42.1742 26 -42.1742 27 -41.1100 28 -41.1100 29 -40.9292 30 -40.9292 31 -42.6298 32 -42.6298 33 -98.1819 34 -98.1819 35 -97.3180 36 -97.3180 37 -96.4834 38 -96.4834 39 -98.9261 40 -98.9261 41 -98.2983 42 -98.2983 43 -96.3310 44 -96.3310 45 -96.9159 46 -96.9159 47 -98.1455 48 -98.1455 49 -97.1342 50 -97.1342 51 -96.3819 52 -96.3819 53 -96.6190 54 -96.6190 55 -95.9574 56 -95.9574 57 -95.8996 58 -95.8996 59 -95.7666 60 -95.7666 61 -94.3910 62 -94.3910 63 -97.2862 64 -97.2862 65 -77.7894 66 -77.7894 67 -76.1885 68 -76.1885 69 -76.4598 70 -76.4598 71 -77.8987 72 -77.8987 73 -77.8691 74 -77.8691 75 -76.7887 76 -76.7887 77 -76.3688 78 -76.3688 79 -78.3522 80 -78.3522 81 -77.6468 82 -77.6468 83 -76.8252 84 -76.8252 85 -76.1217 86 -76.1217 87 -78.4382 88 -78.4382 89 -77.6526 90 -77.6526 91 -76.9769 92 -76.9769 93 -75.6867 94 -75.6867 95 -78.6965 96 -78.6965 97 -78.1464 98 -78.1464 99 -75.6875 100 -75.6875 101 -76.6765 102 -76.6765 103 -77.6695 104 -77.6695 105 -77.8988 106 -77.8988 107 -76.1951 108 -76.1951 109 -76.5145 110 -76.5145 111 -77.8508 112 -77.8508 113 -77.7903 114 -77.7903 115 -76.9121 116 -76.9121 117 -76.1974 118 -76.1974 119 -78.4962 120 -78.4962 121 -77.6881 122 -77.6881 123 -75.7513 124 -75.7513 125 -76.2735 126 -76.2735 127 -77.4832 128 -77.4832 129 -79.6681 130 -79.6681 131 -78.3606 132 -78.3606 133 -79.3320 134 -79.3320 135 -77.6947 136 -77.6947 137 -78.8215 138 -78.8215 139 -77.0766 140 -77.0766 141 -77.5906 142 -77.5906 143 -77.8712 144 -77.8712 145 -77.3243 146 -77.3243 147 -77.5681 148 -77.5681 149 -76.1046 150 -76.1046 151 -79.0138 152 -79.0138 153 -78.4117 154 -78.4117 155 -76.8403 156 -76.8403 157 -77.7682 158 -77.7682 159 -77.8795 160 -77.8795 161 -78.5313 162 -78.5313 163 -77.3632 164 -77.3632 165 -77.2031 166 -77.2031 167 -78.0615 168 -78.0615 169 -78.8870 170 -78.8870 171 -77.6571 172 -77.6571 173 -42.7169 174 -42.7169 175 -41.7241 176 -41.7241 177 -43.3073 178 -43.3073 179 -41.6043 180 -41.6043 181 -42.2237 182 -42.2237 183 -40.6629 184 -40.6629 185 -42.8763 186 -42.8763 187 -41.0715 188 -41.0715 189 -42.3759 190 -42.3759 191 -39.5262 192 -39.5262 193 -40.7717 194 -40.7717 195 -40.8856 196 -40.8856 197 -42.0773 198 -42.0773 199 -41.1653 200 -41.1653 201 -41.3395 202 -41.3395 203 -41.2013 204 -41.2013 205 -40.7892 206 -40.7892 207 -40.8023 208 -40.8023 209 -39.3914 210 -39.3914 211 -42.5767 212 -42.5767 213 -40.6567 214 -40.6567 215 -41.0668 216 -41.0668 217 -39.5173 218 -39.5173 219 -42.4082 220 -42.4082 221 -42.0996 222 -42.0996 223 -40.8837 224 -40.8837 225 -41.1285 226 -41.1285 227 -41.4940 228 -41.4940 229 -41.8399 230 -41.8399 231 -39.7526 232 -39.7526 233 -41.4481 234 -41.4481 235 -41.1026 236 -41.1026 237 -42.1116 238 -42.1116 239 -41.4637 240 -41.4637 241 -40.9148 242 -40.9148 243 -41.3440 244 -41.3440 245 -41.8766 246 -41.8766 247 -40.1653 248 -40.1653 249 -40.3531 250 -40.3531 251 -41.4477 252 -41.4477 253 -42.4014 254 -42.4014 255 -41.2563 256 -41.2563 257 -42.3992 258 -42.3992 259 -40.9678 260 -40.9678 E-fermi : -1.6186 XC(G=0): -5.0626 alpha+bet : -4.2727 Fermi energy: -1.6186123851 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2240 2.00000 2 -32.2240 2.00000 3 -31.9192 2.00000 4 -31.9192 2.00000 5 -31.2494 2.00000 6 -31.2494 2.00000 7 -30.7636 2.00000 8 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-22.5700 2.00000 59 -22.5670 2.00000 60 -22.5450 2.00000 61 -22.5425 2.00000 62 -22.5203 2.00000 63 -22.4993 2.00000 64 -22.4981 2.00000 65 -22.4784 2.00000 66 -22.4423 2.00000 67 -22.4417 2.00000 68 -22.4184 2.00000 69 -22.4157 2.00000 70 -22.3950 2.00000 71 -22.3913 2.00000 72 -22.3807 2.00000 73 -22.3603 2.00000 74 -22.3537 2.00000 75 -22.3519 2.00000 76 -22.3276 2.00000 77 -22.3127 2.00000 78 -22.3078 2.00000 79 -22.2911 2.00000 80 -22.2886 2.00000 81 -22.2798 2.00000 82 -22.2415 2.00000 83 -22.2414 2.00000 84 -22.2364 2.00000 85 -22.2214 2.00000 86 -22.2106 2.00000 87 -22.1019 2.00000 88 -22.0663 2.00000 89 -22.0488 2.00000 90 -22.0479 2.00000 91 -21.8726 2.00000 92 -21.8720 2.00000 93 -21.8567 2.00000 94 -21.8159 2.00000 95 -21.6386 2.00000 96 -21.6345 2.00000 97 -21.6151 2.00000 98 -21.5536 2.00000 99 -21.5136 2.00000 100 -21.4861 2.00000 101 -21.4829 2.00000 102 -21.4717 2.00000 103 -21.4363 2.00000 104 -21.4124 2.00000 105 -21.1765 2.00000 106 -21.1718 2.00000 107 -21.1081 2.00000 108 -21.0871 2.00000 109 -21.0078 2.00000 110 -20.9558 2.00000 111 -20.9309 2.00000 112 -20.8818 2.00000 113 -20.6932 2.00000 114 -20.6485 2.00000 115 -20.5989 2.00000 116 -20.5842 2.00000 117 -20.5704 2.00000 118 -20.5543 2.00000 119 -20.5476 2.00000 120 -20.5274 2.00000 121 -20.4919 2.00000 122 -20.4428 2.00000 123 -20.4389 2.00000 124 -20.4275 2.00000 125 -16.9265 2.00000 126 -16.9260 2.00000 127 -16.7407 2.00000 128 -16.7401 2.00000 129 -16.3210 2.00000 130 -16.3202 2.00000 131 -16.0062 2.00000 132 -16.0062 2.00000 133 -15.7787 2.00000 134 -15.7784 2.00000 135 -15.6817 2.00000 136 -15.6813 2.00000 137 -15.6518 2.00000 138 -15.6513 2.00000 139 -15.6058 2.00000 140 -15.6055 2.00000 141 -15.5384 2.00000 142 -15.5383 2.00000 143 -15.4577 2.00000 144 -15.4575 2.00000 145 -15.4269 2.00000 146 -15.4268 2.00000 147 -15.4140 2.00000 148 -15.4136 2.00000 149 -15.2506 2.00000 150 -15.2499 2.00000 151 -14.8059 2.00000 152 -14.8052 2.00000 153 -14.7858 2.00000 154 -14.7851 2.00000 155 -14.7616 2.00000 156 -14.7607 2.00000 157 -14.2889 2.00000 158 -14.2880 2.00000 159 -14.2834 2.00000 160 -14.2831 2.00000 161 -14.2620 2.00000 162 -14.2617 2.00000 163 -14.2554 2.00000 164 -14.2547 2.00000 165 -14.2375 2.00000 166 -14.2374 2.00000 167 -14.1921 2.00000 168 -14.1917 2.00000 169 -14.1166 2.00000 170 -14.1164 2.00000 171 -13.9256 2.00000 172 -13.9252 2.00000 173 -13.9044 2.00000 174 -13.9031 2.00000 175 -13.8881 2.00000 176 -13.8875 2.00000 177 -13.5133 2.00000 178 -13.5129 2.00000 179 -13.4951 2.00000 180 -13.4946 2.00000 181 -13.4416 2.00000 182 -13.4411 2.00000 183 -13.2996 2.00000 184 -13.2990 2.00000 185 -13.2443 2.00000 186 -13.2391 2.00000 187 -13.2386 2.00000 188 -13.1149 2.00000 189 -13.1146 2.00000 190 -13.0704 2.00000 191 -12.6778 2.00000 192 -12.5027 2.00000 193 -12.4922 2.00000 194 -12.3995 2.00000 195 -12.2538 2.00000 196 -12.2188 2.00000 197 -11.9886 2.00000 198 -11.9552 2.00000 199 -11.8295 2.00000 200 -11.7831 2.00000 201 -11.6491 2.00000 202 -11.4653 2.00000 203 -11.4532 2.00000 204 -11.3873 2.00000 205 -11.3782 2.00000 206 -11.2812 2.00000 207 -11.2082 2.00000 208 -11.2004 2.00000 209 -11.1796 2.00000 210 -11.1324 2.00000 211 -11.0967 2.00000 212 -11.0529 2.00000 213 -11.0397 2.00000 214 -10.9986 2.00000 215 -10.8668 2.00000 216 -10.8585 2.00000 217 -10.8403 2.00000 218 -10.7817 2.00000 219 -10.7194 2.00000 220 -10.6581 2.00000 221 -10.6382 2.00000 222 -10.6230 2.00000 223 -10.5927 2.00000 224 -10.5873 2.00000 225 -10.5643 2.00000 226 -10.5571 2.00000 227 -10.5099 2.00000 228 -10.4847 2.00000 229 -10.4161 2.00000 230 -10.3804 2.00000 231 -10.3591 2.00000 232 -10.3488 2.00000 233 -10.3362 2.00000 234 -10.3303 2.00000 235 -10.2806 2.00000 236 -10.2585 2.00000 237 -10.2426 2.00000 238 -10.1751 2.00000 239 -10.1564 2.00000 240 -10.1544 2.00000 241 -10.0933 2.00000 242 -10.0657 2.00000 243 -10.0513 2.00000 244 -10.0334 2.00000 245 -9.9891 2.00000 246 -9.9873 2.00000 247 -9.9528 2.00000 248 -9.9375 2.00000 249 -9.9365 2.00000 250 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-0.012955 -0.005209 0.002064 8.54540 18.46906 8.21659 -0.000620 0.005343 0.002496 3.16555 1.29783 8.21659 0.000620 -0.005343 0.002496 2.19789 1.21407 20.74054 0.011368 -0.004465 -0.001450 9.51306 18.55283 20.74054 -0.011368 0.004465 -0.001450 7.69774 8.49969 16.27163 0.002136 0.003149 -0.000913 4.01321 11.26721 16.27163 -0.002136 -0.003149 -0.000913 3.87923 9.81362 13.05123 -0.005738 0.009443 0.009003 7.83172 9.95327 13.05123 0.005738 -0.009443 0.009003 4.87719 16.05160 8.51446 0.004657 0.004387 -0.004023 6.83376 3.71530 8.51446 -0.004657 -0.004387 -0.004023 7.28746 4.08757 20.44890 0.004577 -0.005151 -0.010147 4.42349 15.67933 20.44890 -0.004577 0.005151 -0.010147 3.94693 6.04364 16.58625 -0.005936 -0.007093 0.009994 7.76403 13.72326 16.58625 0.005936 0.007093 0.009994 7.89536 13.83165 12.56826 0.005018 0.007981 -0.000610 3.81559 5.93525 12.56826 -0.005018 -0.007981 -0.000610 5.16334 16.92898 9.79973 -0.001172 -0.004473 -0.008318 6.54761 2.83792 9.79973 0.001172 0.004473 -0.008318 7.10112 2.79889 19.61332 -0.001218 0.001108 -0.004491 4.60983 16.96801 19.61332 0.001218 -0.001108 -0.004491 4.27348 6.99096 17.82144 -0.005931 0.003663 0.005218 7.43747 12.77594 17.82144 0.005931 -0.003663 0.005218 8.25426 12.85821 11.38728 0.001984 -0.003423 -0.009357 3.45669 6.90869 11.38728 -0.001984 0.003423 -0.009357 8.20999 5.92963 6.47732 -0.000036 -0.002096 0.002813 3.50096 13.83727 6.47732 0.000036 0.002096 0.002813 9.28503 15.93173 14.55703 0.001311 0.010133 0.005005 2.42592 3.83516 14.55703 -0.001311 -0.010133 0.005005 9.49602 6.78950 6.84327 0.003673 -0.000051 0.001752 2.21493 12.97740 6.84327 -0.003673 0.000051 0.001752 10.67363 16.66781 14.75754 0.002613 0.007478 0.004148 1.03733 3.09909 14.75754 -0.002613 -0.007478 0.004148 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.003787 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1917851321 eV energy without entropy= -1372.1917851321 energy(sigma->0) = -1372.19178513 d Force = 0.7524847E-03[ 0.647E-03, 0.858E-03] d Energy = 0.7566834E-03-0.420E-05 d Force = 0.1566754E+00[ 0.157E+00, 0.157E+00] d Ewald = 0.1566752E+00 0.227E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000757 1 .order -0.000752 -0.000858 -0.000647 (g-gl).g = 0.363E-02 g.g = 0.339E-02 gl.gl = 0.705E-02 g(Force) = 0.339E-02 g(Stress)= 0.000E+00 ortho = 0.594E-03 gamma = 0.51529 trial = 0.23238 opt step = 0.92953 (harmonic = 0.94646) maximal distance =0.00301458 next E = -1372.192775 (d E = -0.00175) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1001638E-02 (-0.5236406E-01) number of electron 1120.0000002 magnetization augmentation part 70.0347613 magnetization free energy = -0.135031232792E+04 energy without entropy= -0.135031232792E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1127300E-02 (-0.1304435E-02) number of electron 1120.0000002 magnetization augmentation part 70.0349521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0496 1.0496 free energy = -0.135031345522E+04 energy without entropy= -0.135031345522E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.9213705E-04 (-0.3329037E-04) number of electron 1120.0000002 magnetization augmentation part 70.0347251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 1.0763 1.8167 free energy = -0.135031336308E+04 energy without entropy= -0.135031336308E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2255056E-04 (-0.1744419E-04) number of electron 1120.0000002 magnetization augmentation part 70.0345803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4132 2.1926 1.0235 1.0235 free energy = -0.135031334053E+04 energy without entropy= -0.135031334053E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1526205E-06 (-0.3551955E-05) number of electron 1120.0000002 magnetization augmentation part 70.0345803 magnetization free energy = -0.135031334069E+04 energy without entropy= -0.135031334069E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5028 2 -39.5028 3 -38.0455 4 -38.0455 5 -39.1801 6 -39.1801 7 -37.6702 8 -37.6702 9 -37.9868 10 -37.9868 11 -37.2398 12 -37.2398 13 -36.9886 14 -36.9886 15 -38.5182 16 -38.5182 17 -41.7720 18 -43.8023 19 -43.3803 20 -41.9008 21 -42.3262 22 -42.3262 23 -41.1366 24 -41.1366 25 -42.1714 26 -42.1714 27 -41.1141 28 -41.1141 29 -40.9286 30 -40.9286 31 -42.6317 32 -42.6317 33 -98.1799 34 -98.1799 35 -97.3211 36 -97.3211 37 -96.4844 38 -96.4844 39 -98.9229 40 -98.9229 41 -98.2935 42 -98.2935 43 -96.3333 44 -96.3333 45 -96.9152 46 -96.9152 47 -98.1484 48 -98.1484 49 -97.1311 50 -97.1311 51 -96.3831 52 -96.3831 53 -96.6151 54 -96.6151 55 -95.9580 56 -95.9580 57 -95.8980 58 -95.8980 59 -95.7695 60 -95.7695 61 -94.3961 62 -94.3961 63 -97.2837 64 -97.2837 65 -77.7848 66 -77.7848 67 -76.1918 68 -76.1918 69 -76.4572 70 -76.4572 71 -77.9055 72 -77.9055 73 -77.8666 74 -77.8666 75 -76.8045 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2.00000 267 -9.4038 2.00000 268 -9.3831 2.00000 269 -9.3511 2.00000 270 -9.3394 2.00000 271 -9.3305 2.00000 272 -9.3025 2.00000 273 -9.1714 2.00000 274 -9.1284 2.00000 275 -9.1120 2.00000 276 -9.0954 2.00000 277 -9.0083 2.00000 278 -9.0061 2.00000 279 -8.9171 2.00000 280 -8.8883 2.00000 281 -8.8539 2.00000 282 -8.8467 2.00000 283 -8.8116 2.00000 284 -8.7459 2.00000 285 -8.7187 2.00000 286 -8.6975 2.00000 287 -8.6151 2.00000 288 -8.5048 2.00000 289 -8.4814 2.00000 290 -8.4735 2.00000 291 -8.4723 2.00000 292 -8.3866 2.00000 293 -8.3157 2.00000 294 -8.2830 2.00000 295 -8.2526 2.00000 296 -8.2144 2.00000 297 -8.1921 2.00000 298 -8.1873 2.00000 299 -8.1230 2.00000 300 -8.0942 2.00000 301 -8.0608 2.00000 302 -8.0256 2.00000 303 -8.0090 2.00000 304 -7.9758 2.00000 305 -7.9536 2.00000 306 -7.9371 2.00000 307 -7.9173 2.00000 308 -7.8182 2.00000 309 -7.7962 2.00000 310 -7.7923 2.00000 311 -7.7484 2.00000 312 -7.7192 2.00000 313 -7.7189 2.00000 314 -7.6352 2.00000 315 -7.6322 2.00000 316 -7.5859 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11.38666 -0.005266 0.011862 -0.005486 3.45654 6.90897 11.38666 0.005266 -0.011862 -0.005486 8.20981 5.92974 6.47798 0.003194 0.000751 0.003344 3.50114 13.83715 6.47798 -0.003194 -0.000751 0.003344 9.28540 15.93296 14.55761 -0.001271 0.010016 0.003843 2.42556 3.83393 14.55761 0.001271 -0.010016 0.003843 9.49660 6.78947 6.84359 -0.003617 -0.000902 0.000548 2.21436 12.97743 6.84359 0.003617 0.000902 0.000548 10.67413 16.66861 14.75807 -0.016054 0.010409 -0.007184 1.03682 3.09829 14.75807 0.016054 -0.010409 -0.007184 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.004730 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1927977086 eV energy without entropy= -1372.1927977086 energy(sigma->0) = -1372.19279771 d Force = 0.1024683E-02[ 0.108E-03, 0.194E-02] d Energy = 0.1012577E-02 0.121E-04 d Force = 0.4704873E+00[ 0.471E+00, 0.470E+00] d Ewald = 0.4704865E+00 0.887E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.2024072E-03 (-0.2281005E-02) number of electron 1120.0000002 magnetization augmentation part 70.0345668 magnetization free energy = -0.135031354294E+04 energy without entropy= -0.135031354294E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5094035E-04 (-0.5571683E-04) number of electron 1120.0000002 magnetization augmentation part 70.0346931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9283 0.9283 free energy = -0.135031359388E+04 energy without entropy= -0.135031359388E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2209155E-05 (-0.8821630E-06) number of electron 1120.0000002 magnetization augmentation part 70.0346931 magnetization free energy = -0.135031359167E+04 energy without entropy= -0.135031359167E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5021 2 -39.5021 3 -38.0454 4 -38.0454 5 -39.1794 6 -39.1794 7 -37.6705 8 -37.6705 9 -37.9864 10 -37.9864 11 -37.2405 12 -37.2405 13 -36.9890 14 -36.9890 15 -38.5178 16 -38.5178 17 -41.7719 18 -43.8020 19 -43.3791 20 -41.9011 21 -42.3257 22 -42.3257 23 -41.1370 24 -41.1370 25 -42.1707 26 -42.1707 27 -41.1147 28 -41.1147 29 -40.9288 30 -40.9288 31 -42.6317 32 -42.6317 33 -98.1794 34 -98.1794 35 -97.3214 36 -97.3214 37 -96.4844 38 -96.4844 39 -98.9226 40 -98.9226 41 -98.2927 42 -98.2927 43 -96.3341 44 -96.3341 45 -96.9155 46 -96.9155 47 -98.1482 48 -98.1482 49 -97.1304 50 -97.1304 51 -96.3829 52 -96.3829 53 -96.6144 54 -96.6144 55 -95.9584 56 -95.9584 57 -95.8981 58 -95.8981 59 -95.7697 60 -95.7697 61 -94.3966 62 -94.3966 63 -97.2828 64 -97.2828 65 -77.7843 66 -77.7843 67 -76.1920 68 -76.1920 69 -76.4573 70 -76.4573 71 -77.9049 72 -77.9049 73 -77.8662 74 -77.8662 75 -76.8035 76 -76.8035 77 -76.3750 78 -76.3750 79 -78.3463 80 -78.3463 81 -77.6432 82 -77.6432 83 -76.8273 84 -76.8273 85 -76.1185 86 -76.1185 87 -78.4443 88 -78.4443 89 -77.6511 90 -77.6511 91 -76.9729 92 -76.9729 93 -75.6929 94 -75.6929 95 -78.6932 96 -78.6932 97 -78.1343 98 -78.1343 99 -75.6948 100 -75.6948 101 -76.6755 102 -76.6755 103 -77.6715 104 -77.6715 105 -77.8979 106 -77.8979 107 -76.1976 108 -76.1976 109 -76.5118 110 -76.5118 111 -77.8541 112 -77.8541 113 -77.7865 114 -77.7865 115 -76.9117 116 -76.9117 117 -76.1905 118 -76.1905 119 -78.4873 120 -78.4873 121 -77.6861 122 -77.6861 123 -75.7513 124 -75.7513 125 -76.2794 126 -76.2794 127 -77.4792 128 -77.4792 129 -79.6654 130 -79.6654 131 -78.3602 132 -78.3602 133 -79.3305 134 -79.3305 135 -77.6936 136 -77.6936 137 -78.8167 138 -78.8167 139 -77.0745 140 -77.0745 141 -77.5913 142 -77.5913 143 -77.8716 144 -77.8716 145 -77.3224 146 -77.3224 147 -77.5707 148 -77.5707 149 -76.1118 150 -76.1118 151 -79.0130 152 -79.0130 153 -78.4046 154 -78.4046 155 -76.8465 156 -76.8465 157 -77.7645 158 -77.7645 159 -77.8838 160 -77.8838 161 -78.5292 162 -78.5292 163 -77.3616 164 -77.3616 165 -77.2071 166 -77.2071 167 -78.0579 168 -78.0579 169 -78.8843 170 -78.8843 171 -77.6548 172 -77.6548 173 -42.7166 174 -42.7166 175 -41.7193 176 -41.7193 177 -43.3083 178 -43.3083 179 -41.6009 180 -41.6009 181 -42.2203 182 -42.2203 183 -40.6639 184 -40.6639 185 -42.8756 186 -42.8756 187 -41.0723 188 -41.0723 189 -42.3718 190 -42.3718 191 -39.5186 192 -39.5186 193 -40.7702 194 -40.7702 195 -40.8930 196 -40.8930 197 -42.0710 198 -42.0710 199 -41.1618 200 -41.1618 201 -41.3471 202 -41.3471 203 -41.2000 204 -41.2000 205 -40.7833 206 -40.7833 207 -40.8070 208 -40.8070 209 -39.3982 210 -39.3982 211 -42.5722 212 -42.5722 213 -40.6524 214 -40.6524 215 -41.0667 216 -41.0667 217 -39.5247 218 -39.5247 219 -42.4027 220 -42.4027 221 -42.0941 222 -42.0941 223 -40.8892 224 -40.8892 225 -41.1184 226 -41.1184 227 -41.4959 228 -41.4959 229 -41.8350 230 -41.8350 231 -39.7608 232 -39.7608 233 -41.4386 234 -41.4386 235 -41.1058 236 -41.1058 237 -42.1132 238 -42.1132 239 -41.4579 240 -41.4579 241 -40.9154 242 -40.9154 243 -41.3356 244 -41.3356 245 -41.8831 246 -41.8831 247 -40.1674 248 -40.1674 249 -40.3587 250 -40.3587 251 -41.4410 252 -41.4410 253 -42.3975 254 -42.3975 255 -41.2549 256 -41.2549 257 -42.3941 258 -42.3941 259 -40.9605 260 -40.9605 E-fermi : -1.6210 XC(G=0): -5.0615 alpha+bet : -4.2727 Fermi energy: -1.6210163576 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2209 2.00000 2 -32.2209 2.00000 3 -31.9160 2.00000 4 -31.9160 2.00000 5 -31.2479 2.00000 6 -31.2479 2.00000 7 -30.7623 2.00000 8 -30.7623 2.00000 9 -30.7208 2.00000 10 -30.7208 2.00000 11 -30.4050 2.00000 12 -30.4050 2.00000 13 -29.9643 2.00000 14 -29.9643 2.00000 15 -29.7210 2.00000 16 -29.7210 2.00000 17 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-20.5895 2.00000 117 -20.5753 2.00000 118 -20.5606 2.00000 119 -20.5534 2.00000 120 -20.5352 2.00000 121 -20.4943 2.00000 122 -20.4477 2.00000 123 -20.4393 2.00000 124 -20.4355 2.00000 125 -16.9227 2.00000 126 -16.9222 2.00000 127 -16.7368 2.00000 128 -16.7362 2.00000 129 -16.3166 2.00000 130 -16.3158 2.00000 131 -16.0071 2.00000 132 -16.0071 2.00000 133 -15.7754 2.00000 134 -15.7751 2.00000 135 -15.6784 2.00000 136 -15.6781 2.00000 137 -15.6509 2.00000 138 -15.6504 2.00000 139 -15.6025 2.00000 140 -15.6021 2.00000 141 -15.5393 2.00000 142 -15.5392 2.00000 143 -15.4545 2.00000 144 -15.4542 2.00000 145 -15.4296 2.00000 146 -15.4296 2.00000 147 -15.4106 2.00000 148 -15.4102 2.00000 149 -15.2473 2.00000 150 -15.2466 2.00000 151 -14.8043 2.00000 152 -14.8036 2.00000 153 -14.7841 2.00000 154 -14.7834 2.00000 155 -14.7602 2.00000 156 -14.7593 2.00000 157 -14.2868 2.00000 158 -14.2859 2.00000 159 -14.2805 2.00000 160 -14.2802 2.00000 161 -14.2599 2.00000 162 -14.2596 2.00000 163 -14.2534 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-11.0947 2.00000 212 -11.0518 2.00000 213 -11.0378 2.00000 214 -10.9966 2.00000 215 -10.8636 2.00000 216 -10.8604 2.00000 217 -10.8377 2.00000 218 -10.7791 2.00000 219 -10.7166 2.00000 220 -10.6535 2.00000 221 -10.6369 2.00000 222 -10.6201 2.00000 223 -10.5902 2.00000 224 -10.5847 2.00000 225 -10.5650 2.00000 226 -10.5556 2.00000 227 -10.5077 2.00000 228 -10.4815 2.00000 229 -10.4099 2.00000 230 -10.3783 2.00000 231 -10.3592 2.00000 232 -10.3482 2.00000 233 -10.3352 2.00000 234 -10.3271 2.00000 235 -10.2768 2.00000 236 -10.2576 2.00000 237 -10.2405 2.00000 238 -10.1701 2.00000 239 -10.1543 2.00000 240 -10.1523 2.00000 241 -10.0910 2.00000 242 -10.0642 2.00000 243 -10.0494 2.00000 244 -10.0338 2.00000 245 -9.9878 2.00000 246 -9.9866 2.00000 247 -9.9516 2.00000 248 -9.9370 2.00000 249 -9.9343 2.00000 250 -9.8988 2.00000 251 -9.8500 2.00000 252 -9.8499 2.00000 253 -9.8137 2.00000 254 -9.8060 2.00000 255 -9.7085 2.00000 256 -9.6697 2.00000 257 -9.6557 2.00000 258 -9.6448 2.00000 259 -9.6198 2.00000 260 -9.5675 2.00000 261 -9.5506 2.00000 262 -9.5252 2.00000 263 -9.4727 2.00000 264 -9.4557 2.00000 265 -9.4423 2.00000 266 -9.4127 2.00000 267 -9.4042 2.00000 268 -9.3829 2.00000 269 -9.3507 2.00000 270 -9.3387 2.00000 271 -9.3310 2.00000 272 -9.3021 2.00000 273 -9.1714 2.00000 274 -9.1288 2.00000 275 -9.1115 2.00000 276 -9.0957 2.00000 277 -9.0087 2.00000 278 -9.0061 2.00000 279 -8.9174 2.00000 280 -8.8890 2.00000 281 -8.8543 2.00000 282 -8.8472 2.00000 283 -8.8110 2.00000 284 -8.7453 2.00000 285 -8.7188 2.00000 286 -8.6979 2.00000 287 -8.6152 2.00000 288 -8.5047 2.00000 289 -8.4814 2.00000 290 -8.4734 2.00000 291 -8.4720 2.00000 292 -8.3867 2.00000 293 -8.3164 2.00000 294 -8.2824 2.00000 295 -8.2520 2.00000 296 -8.2148 2.00000 297 -8.1924 2.00000 298 -8.1874 2.00000 299 -8.1233 2.00000 300 -8.0937 2.00000 301 -8.0605 2.00000 302 -8.0246 2.00000 303 -8.0099 2.00000 304 -7.9749 2.00000 305 -7.9536 2.00000 306 -7.9373 2.00000 307 -7.9167 2.00000 308 -7.8175 2.00000 309 -7.7964 2.00000 310 -7.7928 2.00000 311 -7.7483 2.00000 312 -7.7190 2.00000 313 -7.7189 2.00000 314 -7.6359 2.00000 315 -7.6321 2.00000 316 -7.5861 2.00000 317 -7.5745 2.00000 318 -7.5665 2.00000 319 -7.5539 2.00000 320 -7.4598 2.00000 321 -7.4474 2.00000 322 -7.3646 2.00000 323 -7.3595 2.00000 324 -7.3576 2.00000 325 -7.3448 2.00000 326 -7.3163 2.00000 327 -7.3057 2.00000 328 -7.2489 2.00000 329 -7.2110 2.00000 330 -7.2098 2.00000 331 -7.1455 2.00000 332 -7.1259 2.00000 333 -7.1119 2.00000 334 -7.0785 2.00000 335 -7.0521 2.00000 336 -7.0331 2.00000 337 -7.0318 2.00000 338 -6.9800 2.00000 339 -6.9613 2.00000 340 -6.9139 2.00000 341 -6.8965 2.00000 342 -6.8901 2.00000 343 -6.8619 2.00000 344 -6.8388 2.00000 345 -6.7943 2.00000 346 -6.7736 2.00000 347 -6.7260 2.00000 348 -6.7082 2.00000 349 -6.7000 2.00000 350 -6.6947 2.00000 351 -6.6780 2.00000 352 -6.6509 2.00000 353 -6.5954 2.00000 354 -6.5373 2.00000 355 -6.5197 2.00000 356 -6.4752 2.00000 357 -6.4398 2.00000 358 -6.4385 2.00000 359 -6.4228 2.00000 360 -6.4199 2.00000 361 -6.4084 2.00000 362 -6.4017 2.00000 363 -6.3722 2.00000 364 -6.3628 2.00000 365 -6.3430 2.00000 366 -6.2893 2.00000 367 -6.2717 2.00000 368 -6.2466 2.00000 369 -6.2396 2.00000 370 -6.1878 2.00000 371 -6.1827 2.00000 372 -6.1554 2.00000 373 -6.1548 2.00000 374 -6.1263 2.00000 375 -6.0904 2.00000 376 -6.0770 2.00000 377 -6.0764 2.00000 378 -6.0618 2.00000 379 -6.0533 2.00000 380 -6.0404 2.00000 381 -6.0261 2.00000 382 -5.9958 2.00000 383 -5.9800 2.00000 384 -5.9597 2.00000 385 -5.9497 2.00000 386 -5.9290 2.00000 387 -5.9288 2.00000 388 -5.8900 2.00000 389 -5.8418 2.00000 390 -5.8368 2.00000 391 -5.8139 2.00000 392 -5.7933 2.00000 393 -5.7697 2.00000 394 -5.7609 2.00000 395 -5.7295 2.00000 396 -5.6656 2.00000 397 -5.6491 2.00000 398 -5.5969 2.00000 399 -5.5507 2.00000 400 -5.5424 2.00000 401 -5.5048 2.00000 402 -5.4947 2.00000 403 -5.4231 2.00000 404 -5.4103 2.00000 405 -5.3962 2.00000 406 -5.3775 2.00000 407 -5.3711 2.00000 408 -5.2858 2.00000 409 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-0.000764 0.002796 -0.008052 4.27252 6.99085 17.82153 -0.006665 0.004270 0.002460 7.43844 12.77605 17.82153 0.006665 -0.004270 0.002460 8.25443 12.85790 11.38652 -0.005707 0.012857 -0.004672 3.45652 6.90899 11.38652 0.005707 -0.012857 -0.004672 8.20979 5.92977 6.47812 0.003868 0.001331 0.003492 3.50117 13.83713 6.47812 -0.003868 -0.001331 0.003492 9.28546 15.93324 14.55774 -0.001007 0.010815 0.003273 2.42549 3.83366 14.55774 0.001007 -0.010815 0.003273 9.49670 6.78946 6.84366 -0.003886 -0.001147 0.000464 2.21425 12.97744 6.84366 0.003886 0.001147 0.000464 10.67419 16.66880 14.75816 -0.015363 0.010559 -0.007042 1.03677 3.09810 14.75816 0.015363 -0.010559 -0.007042 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.006500 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1932534891 eV energy without entropy= -1372.1932534891 energy(sigma->0) = -1372.19325349 d Force = 0.4576324E-03[ 0.441E-03, 0.474E-03] d Energy = 0.4557806E-03 0.185E-05 d Force = 0.2150374E+00[ 0.215E+00, 0.215E+00] d Ewald = 0.2150374E+00-0.827E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000456 1 .order -0.000458 -0.000474 -0.000441 (g-gl).g = 0.804E-02 g.g = 0.784E-02 gl.gl = 0.339E-02 g(Force) = 0.784E-02 g(Stress)= 0.000E+00 ortho = 0.155E-03 gamma = 2.37351 trial = 0.05774 opt step = 0.23094 (harmonic = 0.84337) maximal distance =0.00185820 next E = -1372.196259 (d E = -0.00346) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1589597E-03 (-0.2042124E-01) number of electron 1120.0000002 magnetization augmentation part 70.0343452 magnetization free energy = -0.135031375284E+04 energy without entropy= -0.135031375284E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4251968E-03 (-0.4809097E-03) number of electron 1120.0000002 magnetization augmentation part 70.0347097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9277 0.9277 free energy = -0.135031417804E+04 energy without entropy= -0.135031417804E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2385479E-04 (-0.1084218E-04) number of electron 1120.0000002 magnetization augmentation part 70.0345728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 1.0367 1.7506 free energy = -0.135031415418E+04 energy without entropy= -0.135031415418E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4519912E-05 (-0.8958637E-05) number of electron 1120.0000002 magnetization augmentation part 70.0345728 magnetization free energy = -0.135031414966E+04 energy without entropy= -0.135031414966E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5015 2 -39.5015 3 -38.0456 4 -38.0456 5 -39.1788 6 -39.1788 7 -37.6712 8 -37.6712 9 -37.9861 10 -37.9861 11 -37.2424 12 -37.2424 13 -36.9903 14 -36.9903 15 -38.5168 16 -38.5168 17 -41.7727 18 -43.8016 19 -43.3773 20 -41.9018 21 -42.3254 22 -42.3254 23 -41.1390 24 -41.1390 25 -42.1697 26 -42.1697 27 -41.1143 28 -41.1143 29 -40.9297 30 -40.9297 31 -42.6310 32 -42.6310 33 -98.1792 34 -98.1792 35 -97.3224 36 -97.3224 37 -96.4849 38 -96.4849 39 -98.9211 40 -98.9211 41 -98.2911 42 -98.2911 43 -96.3344 44 -96.3344 45 -96.9161 46 -96.9161 47 -98.1485 48 -98.1485 49 -97.1292 50 -97.1292 51 -96.3830 52 -96.3830 53 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13.27706 19.67591 0.004261 -0.023981 0.001665 5.87015 13.35991 9.13917 -0.000311 -0.015110 0.000835 5.84080 6.40699 9.13917 0.000311 0.015110 0.000835 2.03998 16.28478 9.21610 0.010808 -0.018356 -0.008917 9.67097 3.48212 9.21610 -0.010808 0.018356 -0.008917 9.52211 3.45442 19.45675 0.004908 0.004562 -0.004669 2.18884 16.31248 19.45675 -0.004908 -0.004562 -0.004669 0.88862 6.51858 17.06979 -0.002406 -0.016044 0.011742 10.82234 13.24831 17.06979 0.002406 0.016044 0.011742 10.85343 13.25080 11.60609 -0.010460 -0.035989 -0.001890 0.85752 6.51610 11.60609 0.010460 0.035989 -0.001890 3.78578 19.06144 6.17321 -0.012833 0.001610 -0.008249 7.92517 0.70546 6.17321 0.012833 -0.001610 -0.008249 3.09431 9.11337 14.44704 0.013001 -0.014081 0.001608 8.61664 10.65352 14.44704 -0.013001 0.014081 0.001608 7.72155 9.33843 6.34902 -0.008444 -0.004950 -0.004024 3.98940 10.42847 6.34902 0.008444 0.004950 -0.004024 8.96699 19.23719 14.56083 0.006191 0.014191 -0.005727 2.74396 0.52971 14.56083 -0.006191 -0.014191 -0.005727 8.09547 15.34417 9.22985 -0.000580 0.008880 0.000660 3.61548 4.42273 9.22985 0.000580 -0.008880 0.000660 4.00583 4.23268 19.94021 -0.010469 0.002710 0.013482 7.70513 15.53422 19.94021 0.010469 -0.002710 0.013482 7.05363 5.41195 17.24935 0.002230 -0.018078 0.016106 4.65732 14.35495 17.24935 -0.002230 0.018078 0.016106 4.97457 14.07371 11.70059 0.016939 -0.015872 -0.001133 6.73638 5.69319 11.70059 -0.016939 0.015872 -0.001133 3.64020 19.20749 12.33435 -0.006911 -0.006094 0.013436 8.07076 0.55941 12.33435 0.006911 0.006094 0.013436 8.16779 0.68426 16.78947 -0.009129 0.017519 0.004082 3.54317 19.08264 16.78947 0.009129 -0.017519 0.004082 2.74463 9.07244 20.27048 -0.006257 -0.017102 0.020507 8.96632 10.69446 20.27048 0.006257 0.017102 0.020507 9.21263 10.54908 8.64479 0.007462 0.019156 0.005604 2.49832 9.21782 8.64479 -0.007462 -0.019156 0.005604 8.29712 19.16588 8.87519 0.006470 0.009459 0.002805 3.41383 0.60102 8.87519 -0.006470 -0.009459 0.002805 3.04958 0.86855 20.32200 0.000977 0.005392 -0.005459 8.66137 18.89835 20.32200 -0.000977 -0.005392 -0.005459 7.30182 9.27274 16.72298 -0.014151 -0.022321 0.003813 4.40913 10.49416 16.72298 0.014151 0.022321 0.003813 4.30172 10.30960 12.29637 0.002993 0.016512 0.024014 7.40924 9.45730 12.29637 -0.002993 -0.016512 0.024014 5.22501 16.01547 9.43408 0.006326 -0.030572 0.007122 6.48594 3.75143 9.43408 -0.006326 0.030572 0.007122 6.67178 3.68567 19.81188 0.005087 0.007171 0.004660 5.03918 16.08122 19.81188 -0.005087 -0.007171 0.004660 4.17811 6.04001 17.54025 -0.004915 -0.001087 -0.010984 7.53284 13.72689 17.54025 0.004915 0.001087 -0.010984 7.84222 13.73876 11.57481 0.007355 -0.012628 0.019283 3.86873 6.02814 11.57481 -0.007355 0.012628 0.019283 8.51177 6.83144 6.75702 0.003945 -0.003176 0.004699 3.19919 12.93546 6.75702 -0.003945 0.003176 0.004699 9.79632 16.73972 14.29396 0.019829 0.005748 0.015788 1.91464 3.02718 14.29396 -0.019829 -0.005748 0.015788 3.98910 18.08824 6.23871 0.001412 -0.004713 -0.005517 7.72186 1.67865 6.23871 -0.001412 0.004713 -0.005517 3.14235 8.12763 14.47961 0.005301 0.018247 -0.013542 8.56860 11.63927 14.47961 -0.005301 -0.018247 -0.013542 4.61060 19.52615 6.41734 0.006224 0.015273 -0.016117 7.10035 0.24075 6.41734 -0.006224 -0.015273 -0.016117 3.54440 9.40915 15.27611 -0.001270 -0.008302 -0.007571 8.16655 10.35774 15.27611 0.001270 0.008302 -0.007571 7.95802 8.35863 6.40694 0.001734 0.006708 0.000400 3.75294 11.40827 6.40694 -0.001734 -0.006708 0.000400 9.20994 18.26268 14.48034 0.003138 -0.001588 0.011427 2.50101 1.50421 14.48034 -0.003138 0.001588 0.011427 8.34859 9.76298 6.98212 0.003991 -0.000481 0.004423 3.36236 10.00391 6.98212 -0.003991 0.000481 0.004423 9.43364 19.55342 15.37502 -0.003858 0.011596 0.009883 2.27731 0.21348 15.37502 0.003858 -0.011596 0.009883 8.72818 14.67093 8.87813 -0.001525 0.004386 0.000813 2.98278 5.09597 8.87813 0.001525 -0.004386 0.000813 3.32326 4.93310 20.26790 0.020210 -0.024136 -0.002387 8.38769 14.83380 20.26790 -0.020210 0.024136 -0.002387 7.73433 4.77114 16.89316 -0.004183 0.006037 0.006006 3.97663 14.99576 16.89316 0.004183 -0.006037 0.006006 4.33906 14.80955 11.99171 -0.016314 0.024379 0.009866 7.37189 4.95735 11.99171 0.016314 -0.024379 0.009866 8.03323 16.03622 8.51368 -0.000739 0.001672 0.003953 3.67772 3.73068 8.51368 0.000739 -0.001672 0.003953 4.49917 3.95443 20.73108 0.002749 -0.000811 -0.003903 7.21178 15.81247 20.73108 -0.002749 0.000811 -0.003903 6.85969 6.03635 16.51654 -0.004540 0.016758 -0.015471 4.85126 13.73054 16.51654 0.004540 -0.016758 -0.015471 5.11669 13.53666 12.53010 0.002141 0.003502 0.004042 6.59426 6.23024 12.53010 -0.002141 -0.003502 0.004042 3.42415 18.25260 12.47688 -0.000666 0.012830 -0.002251 8.28680 1.51430 12.47688 0.000666 -0.012830 -0.002251 9.06537 0.86082 17.19056 0.015131 0.000225 0.007306 2.64558 18.90608 17.19056 -0.015131 -0.000225 0.007306 2.31095 8.18025 20.33845 -0.013971 -0.003457 -0.009426 9.40000 11.58665 20.33845 0.013971 0.003457 -0.009426 10.10924 10.71155 9.02612 -0.025687 -0.005913 -0.014382 1.60171 9.05534 9.02612 0.025687 0.005913 -0.014382 4.07413 19.54922 13.16172 0.000671 -0.008671 -0.011362 7.63682 0.21768 13.16172 -0.000671 0.008671 -0.011362 7.93522 1.59413 16.48846 0.000994 0.000993 0.002646 3.77573 18.17277 16.48846 -0.000994 -0.000993 0.002646 3.58526 8.94108 20.78055 0.013739 0.009834 0.002633 8.12569 10.82582 20.78055 -0.013739 -0.009834 0.002633 8.98701 11.45515 8.31736 -0.012872 -0.018247 0.012846 2.72394 8.31174 8.31736 0.012872 0.018247 0.012846 7.41688 18.87354 9.19817 -0.006186 -0.006928 0.006501 4.29407 0.89336 9.19817 0.006186 0.006928 0.006501 3.66881 1.61465 20.24992 0.002216 0.006730 -0.012394 8.04214 18.15224 20.24992 -0.002216 -0.006730 -0.012394 6.43388 8.95619 17.08171 0.029172 0.007846 -0.016536 5.27707 10.81071 17.08171 -0.029172 -0.007846 -0.016536 4.65694 11.12350 12.71530 0.016744 0.011497 -0.006661 7.05401 8.64339 12.71530 -0.016744 -0.011497 -0.006661 8.54593 18.47128 8.21767 -0.002746 0.002520 0.001554 3.16503 1.29561 8.21767 0.002746 -0.002520 0.001554 2.19998 1.21349 20.74098 0.009093 -0.006766 -0.004100 9.51098 18.55340 20.74098 -0.009093 0.006766 -0.004100 7.69844 8.49963 16.27129 -0.011582 0.022603 0.011822 4.01251 11.26727 16.27129 0.011582 -0.022603 0.011822 3.87840 9.81765 13.05262 -0.009034 -0.005168 0.004925 7.83256 9.94924 13.05262 0.009034 0.005168 0.004925 4.87800 16.05250 8.51351 -0.001112 0.002070 -0.019246 6.83296 3.71440 8.51351 0.001112 -0.002070 -0.019246 7.28752 4.08669 20.44648 -0.006074 -0.008657 -0.020909 4.42343 15.68021 20.44648 0.006074 0.008657 -0.020909 3.94511 6.04251 16.58630 -0.005541 -0.002085 0.008761 7.76584 13.72439 16.58630 0.005541 0.002085 0.008761 7.89665 13.83265 12.56786 0.004652 0.002772 -0.024305 3.81431 5.93425 12.56786 -0.004652 -0.002772 -0.024305 5.16259 16.92870 9.79846 -0.002334 0.025305 0.005698 6.54836 2.83820 9.79846 0.002334 -0.025305 0.005698 7.10080 2.79787 19.61218 0.000413 -0.005197 -0.009906 4.61015 16.96903 19.61218 -0.000413 0.005197 -0.009906 4.27200 6.99084 17.82159 -0.007073 0.001595 -0.000338 7.43896 12.77606 17.82159 0.007073 -0.001595 -0.000338 8.25448 12.85784 11.38611 -0.006775 0.015200 -0.002282 3.45647 6.90906 11.38611 0.006775 -0.015200 -0.002282 8.20971 5.92984 6.47854 0.006130 0.003672 0.004032 3.50124 13.83706 6.47854 -0.006130 -0.003672 0.004032 9.28567 15.93405 14.55811 0.000292 0.013616 0.001681 2.42529 3.83285 14.55811 -0.000292 -0.013616 0.001681 9.49701 6.78943 6.84385 -0.004736 -0.001834 0.000201 2.21394 12.97746 6.84385 0.004736 0.001834 0.000201 10.67435 16.66936 14.75841 -0.012816 0.011037 -0.006275 1.03660 3.09754 14.75841 0.012816 -0.011037 -0.006275 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.015886 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1944247197 eV energy without entropy= -1372.1944247197 energy(sigma->0) = -1372.19442472 d Force = 0.1124671E-02[ 0.925E-03, 0.132E-02] d Energy = 0.1171231E-02-0.466E-04 d Force = 0.6467430E+00[ 0.648E+00, 0.646E+00] d Ewald = 0.6467428E+00 0.176E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1390942E-02 (-0.8237386E-01) number of electron 1120.0000003 magnetization augmentation part 70.0339664 magnetization free energy = -0.135031276324E+04 energy without entropy= -0.135031276324E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1758386E-02 (-0.1981325E-02) number of electron 1120.0000002 magnetization augmentation part 70.0346879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9167 0.9167 free energy = -0.135031452163E+04 energy without entropy= -0.135031452163E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1020414E-03 (-0.4523856E-04) number of electron 1120.0000002 magnetization augmentation part 70.0343883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 1.0256 1.7393 free energy = -0.135031441958E+04 energy without entropy= -0.135031441958E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2596540E-04 (-0.4120573E-04) number of electron 1120.0000003 magnetization augmentation part 70.0341102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 2.0111 0.9127 0.9127 free energy = -0.135031439362E+04 energy without entropy= -0.135031439362E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2012675E-05 (-0.6954075E-05) number of electron 1120.0000003 magnetization augmentation part 70.0341102 magnetization free energy = -0.135031439161E+04 energy without entropy= -0.135031439161E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5009 2 -39.5009 3 -38.0461 4 -38.0461 5 -39.1784 6 -39.1784 7 -37.6727 8 -37.6727 9 -37.9863 10 -37.9863 11 -37.2456 12 -37.2456 13 -36.9928 14 -36.9928 15 -38.5151 16 -38.5151 17 -41.7744 18 -43.8012 19 -43.3750 20 -41.9035 21 -42.3252 22 -42.3252 23 -41.1426 24 -41.1426 25 -42.1684 26 -42.1684 27 -41.1124 28 -41.1124 29 -40.9309 30 -40.9309 31 -42.6295 32 -42.6295 33 -98.1791 34 -98.1791 35 -97.3237 36 -97.3237 37 -96.4853 38 -96.4853 39 -98.9183 40 -98.9183 41 -98.2887 42 -98.2887 43 -96.3344 44 -96.3344 45 -96.9173 46 -96.9173 47 -98.1489 48 -98.1489 49 -97.1277 50 -97.1277 51 -96.3833 52 -96.3833 53 -96.6114 54 -96.6114 55 -95.9614 56 -95.9614 57 -95.8989 58 -95.8989 59 -95.7714 60 -95.7714 61 -94.4018 62 -94.4018 63 -97.2787 64 -97.2787 65 -77.7845 66 -77.7845 67 -76.1909 68 -76.1909 69 -76.4602 70 -76.4602 71 -77.9026 72 -77.9026 73 -77.8642 74 -77.8642 75 -76.7965 76 -76.7965 77 -76.3770 78 -76.3770 79 -78.3443 80 -78.3443 81 -77.6451 82 -77.6451 83 -76.8329 84 -76.8329 85 -76.1202 86 -76.1202 87 -78.4361 88 -78.4361 89 -77.6506 90 -77.6506 91 -76.9758 92 -76.9758 93 -75.6858 94 -75.6858 95 -78.6906 96 -78.6906 97 -78.1323 98 -78.1323 99 -75.6888 100 -75.6888 101 -76.6817 102 -76.6817 103 -77.6705 104 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0.000837 0.001030 0.001105 9.25354 11.43270 11.37989 0.021603 0.007653 0.007616 2.45741 8.33419 11.37989 -0.021603 -0.007653 0.007616 6.86083 16.37022 11.81444 -0.000376 0.023855 -0.005568 4.85012 3.39667 11.81444 0.000376 -0.023855 -0.005568 4.94217 3.37354 17.25566 -0.007307 -0.010050 -0.003527 6.76878 16.39335 17.25566 0.007307 0.010050 -0.003527 6.02404 6.49024 19.67674 -0.006325 0.001969 -0.010929 5.68691 13.27665 19.67674 0.006325 -0.001969 -0.010929 5.87051 13.35976 9.14001 -0.001830 -0.001913 0.001912 5.84044 6.40713 9.14001 0.001830 0.001913 0.001912 2.03951 16.28427 9.21573 0.004131 -0.003547 -0.010389 9.67144 3.48262 9.21573 -0.004131 0.003547 -0.010389 9.52086 3.45378 19.45716 0.005395 0.033928 -0.008339 2.19009 16.31312 19.45716 -0.005395 -0.033928 -0.008339 0.88901 6.51850 17.06995 -0.002211 -0.007024 -0.001207 10.82194 13.24840 17.06995 0.002211 0.007024 -0.001207 10.85286 13.25089 11.60674 -0.008870 -0.026538 -0.003503 0.85810 6.51601 11.60674 0.008870 0.026538 -0.003503 3.78530 19.06216 6.17250 -0.022942 -0.005889 -0.014380 7.92565 0.70474 6.17250 0.022942 0.005889 -0.014380 3.09474 9.11262 14.44639 0.020679 0.004582 0.013992 8.61622 10.65428 14.44639 -0.020679 -0.004582 0.013992 7.72099 9.33826 6.34907 -0.004151 0.000571 -0.002610 3.98996 10.42864 6.34907 0.004151 -0.000571 -0.002610 8.96717 19.23846 14.56182 0.001525 0.016051 -0.008616 2.74378 0.52844 14.56182 -0.001525 -0.016051 -0.008616 8.09512 15.34498 9.22999 0.001647 0.005864 0.001749 3.61584 4.42192 9.22999 -0.001647 -0.005864 0.001749 4.00644 4.23136 19.94091 -0.020409 0.010843 0.008339 7.70452 15.53554 19.94091 0.020409 -0.010843 0.008339 7.05406 5.41154 17.24985 -0.019562 0.013893 0.003376 4.65689 14.35536 17.24985 0.019562 -0.013893 0.003376 4.97486 14.07434 11.70134 0.012626 -0.011871 0.006914 6.73609 5.69256 11.70134 -0.012626 0.011871 0.006914 3.64040 19.20748 12.33421 -0.008119 -0.003984 0.014912 8.07056 0.55942 12.33421 0.008119 0.003984 0.014912 8.16784 0.68560 16.79006 -0.002888 0.015053 0.006196 3.54311 19.08130 16.79006 0.002888 -0.015053 0.006196 2.74455 9.07250 20.27035 -0.004780 -0.021120 0.027233 8.96640 10.69440 20.27035 0.004780 0.021120 0.027233 9.21052 10.54878 8.64522 0.002839 0.021371 0.000870 2.50044 9.21812 8.64522 -0.002839 -0.021371 0.000870 8.29616 19.16660 8.87615 0.010482 0.009819 0.001795 3.41479 0.60029 8.87615 -0.010482 -0.009819 0.001795 3.05040 0.86832 20.32134 0.009934 0.007853 -0.008321 8.66055 18.89858 20.32134 -0.009934 -0.007853 -0.008321 7.30144 9.27265 16.72260 -0.014939 -0.018249 0.005732 4.40951 10.49425 16.72260 0.014939 0.018249 0.005732 4.30196 10.31091 12.29684 -0.001642 0.011514 0.033041 7.40899 9.45599 12.29684 0.001642 -0.011514 0.033041 5.22482 16.01551 9.43353 0.007055 -0.032184 0.006497 6.48613 3.75139 9.43353 -0.007055 0.032184 0.006497 6.67179 3.68517 19.81004 0.002751 0.010050 0.003973 5.03917 16.08173 19.81004 -0.002751 -0.010050 0.003973 4.17758 6.03991 17.53981 0.001788 0.003853 0.015624 7.53338 13.72698 17.53981 -0.001788 -0.003853 0.015624 7.84266 13.73885 11.57439 0.010535 -0.015718 0.017904 3.86829 6.02805 11.57439 -0.010535 0.015718 0.017904 8.51239 6.83167 6.75714 0.001439 -0.007631 0.003634 3.19856 12.93523 6.75714 -0.001439 0.007631 0.003634 9.79676 16.74147 14.29459 0.012133 -0.001422 0.018209 1.91419 3.02543 14.29459 -0.012133 0.001422 0.018209 3.98894 18.08904 6.23804 0.001811 -0.004400 -0.005195 7.72201 1.67786 6.23804 -0.001811 0.004400 -0.005195 3.14417 8.12718 14.47750 0.004054 0.007028 -0.013118 8.56678 11.63971 14.47750 -0.004054 -0.007028 -0.013118 4.61008 19.52724 6.41476 0.018494 0.022173 -0.012317 7.10087 0.23965 6.41476 -0.018494 -0.022173 -0.012317 3.54552 9.40801 15.27563 -0.009509 -0.011940 -0.018373 8.16543 10.35889 15.27563 0.009509 0.011940 -0.018373 7.95754 8.35845 6.40669 0.004605 0.007874 0.003392 3.75341 11.40844 6.40669 -0.004605 -0.007874 0.003392 9.21004 18.26398 14.48262 0.005732 -0.007312 0.007112 2.50091 1.50292 14.48262 -0.005732 0.007312 0.007112 8.34790 9.76328 6.98232 0.000049 -0.007288 0.000132 3.36305 10.00362 6.98232 -0.000049 0.007288 0.000132 9.43305 19.55518 15.37608 0.000040 0.014977 0.014131 2.27790 0.21172 15.37608 -0.000040 -0.014977 0.014131 8.72787 14.67155 8.87853 -0.002633 0.007211 0.000601 2.98308 5.09535 8.87853 0.002633 -0.007211 0.000601 3.32326 4.93193 20.26818 0.028163 -0.031085 -0.002297 8.38770 14.83496 20.26818 -0.028163 0.031085 -0.002297 7.73480 4.77164 16.89345 0.007360 -0.007059 0.000174 3.97615 14.99526 16.89345 -0.007360 0.007059 0.000174 4.33969 14.81051 11.99270 -0.015495 0.023458 0.004468 7.37126 4.95639 11.99270 0.015495 -0.023458 0.004468 8.03316 16.03711 8.51392 -0.000572 0.002103 0.002872 3.67779 3.72978 8.51392 0.000572 -0.002103 0.002872 4.50026 3.95365 20.73158 0.003927 -0.000524 -0.001293 7.21069 15.81324 20.73158 -0.003927 0.000524 -0.001293 6.85945 6.03641 16.51681 0.001566 0.000563 0.003218 4.85150 13.73049 16.51681 -0.001566 -0.000563 0.003218 5.11597 13.53742 12.53115 0.006391 0.001433 0.001622 6.59498 6.22948 12.53115 -0.006391 -0.001433 0.001622 3.42298 18.25271 12.47588 0.002141 0.015221 0.001949 8.28797 1.51419 12.47588 -0.002141 -0.015221 0.001949 9.06558 0.86235 17.19091 0.015466 -0.003976 0.008701 2.64537 18.90454 17.19091 -0.015466 0.003976 0.008701 2.31124 8.18031 20.33883 -0.021139 -0.006511 -0.013877 9.39971 11.58659 20.33883 0.021139 0.006511 -0.013877 10.10734 10.71108 9.02573 -0.020657 -0.004427 -0.013194 1.60362 9.05582 9.02573 0.020657 0.004427 -0.013194 4.07463 19.54879 13.16172 -0.002963 -0.013518 -0.013097 7.63632 0.21810 13.16172 0.002963 0.013518 -0.013097 7.93562 1.59534 16.48900 -0.003522 0.007609 0.000272 3.77533 18.17155 16.48900 0.003522 -0.007609 0.000272 3.58507 8.94024 20.78040 0.019575 0.015521 0.003628 8.12588 10.82666 20.78040 -0.019575 -0.015521 0.003628 8.98422 11.45497 8.31849 -0.011139 -0.021078 0.014481 2.72673 8.31192 8.31849 0.011139 0.021078 0.014481 7.41626 18.87299 9.19900 -0.005424 -0.006674 0.005385 4.29469 0.89391 9.19900 0.005424 0.006674 0.005385 3.66853 1.61527 20.24751 0.002987 0.004139 -0.011528 8.04242 18.15162 20.24751 -0.002987 -0.004139 -0.011528 6.43321 8.95635 17.08100 0.035165 0.005991 -0.018298 5.27774 10.81055 17.08100 -0.035165 -0.005991 -0.018298 4.65857 11.12384 12.71609 0.021374 0.021186 -0.008226 7.05238 8.64306 12.71609 -0.021374 -0.021186 -0.008226 8.54626 18.47277 8.21839 -0.004993 0.002483 0.002052 3.16469 1.29412 8.21839 0.004993 -0.002483 0.002052 2.20149 1.21304 20.74123 0.000871 -0.005622 -0.003220 9.50946 18.55385 20.74123 -0.000871 0.005622 -0.003220 7.69881 8.49981 16.27117 -0.014734 0.021379 0.012160 4.01214 11.26709 16.27117 0.014734 -0.021379 0.012160 3.87776 9.82030 13.05360 -0.008842 -0.011200 -0.000247 7.83319 9.94659 13.05360 0.008842 0.011200 -0.000247 4.87852 16.05314 8.51270 -0.001372 -0.000987 -0.019641 6.83243 3.71376 8.51270 0.001372 0.000987 -0.019641 7.28749 4.08600 20.44466 -0.004117 -0.004899 -0.018055 4.42346 15.68089 20.44466 0.004117 0.004899 -0.018055 3.94388 6.04171 16.58655 -0.010212 0.002033 -0.012677 7.76707 13.72518 16.58655 0.010212 -0.002033 -0.012677 7.89754 13.83336 12.56737 0.005303 -0.000386 -0.025958 3.81341 5.93354 12.56737 -0.005303 0.000386 -0.025958 5.16207 16.92874 9.79765 -0.001590 0.027238 0.009211 6.54888 2.83816 9.79765 0.001590 -0.027238 0.009211 7.10060 2.79717 19.61135 -0.000603 -0.009490 -0.013640 4.61035 16.96973 19.61135 0.000603 0.009490 -0.013640 4.27096 6.99080 17.82172 -0.008086 -0.003923 -0.006147 7.44000 12.77610 17.82172 0.008086 0.003923 -0.006147 8.25457 12.85770 11.38528 -0.008775 0.019776 0.002282 3.45638 6.90920 11.38528 0.008775 -0.019776 0.002282 8.20955 5.92998 6.47938 0.010752 0.008349 0.004974 3.50140 13.83691 6.47938 -0.010752 -0.008349 0.004974 9.28607 15.93567 14.55887 0.002452 0.018979 -0.001488 2.42488 3.83123 14.55887 -0.002452 -0.018979 -0.001488 9.49763 6.78939 6.84424 -0.006458 -0.003225 -0.000382 2.21332 12.97751 6.84424 0.006458 0.003225 -0.000382 10.67468 16.67048 14.75892 -0.007968 0.012091 -0.004844 1.03627 3.09642 14.75892 0.007968 -0.012091 -0.004844 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.023253 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1958879581 eV energy without entropy= -1372.1958879581 energy(sigma->0) = -1372.19588796 d Force = 0.1373437E-02[ 0.897E-03, 0.185E-02] d Energy = 0.1463238E-02-0.898E-04 d Force = 0.1300827E+01[ 0.131E+01, 0.130E+01] d Ewald = 0.1300824E+01 0.351E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.9588553E-02 (-0.3287520E+00) number of electron 1120.0000002 magnetization augmentation part 70.0331822 magnetization free energy = -0.135030480507E+04 energy without entropy= -0.135030480507E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7066294E-02 (-0.7880331E-02) number of electron 1120.0000002 magnetization augmentation part 70.0347446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9149 0.9149 free energy = -0.135031187136E+04 energy without entropy= -0.135031187136E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4098032E-03 (-0.1758751E-03) number of electron 1120.0000002 magnetization augmentation part 70.0339543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 1.0285 1.7500 free energy = -0.135031146156E+04 energy without entropy= -0.135031146156E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1167858E-03 (-0.1598841E-03) number of electron 1120.0000002 magnetization augmentation part 70.0332987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 2.0109 0.9150 0.9150 free energy = -0.135031134477E+04 energy without entropy= -0.135031134477E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.8638279E-05 (-0.2754504E-04) number of electron 1120.0000002 magnetization augmentation part 70.0334882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3010 2.2965 1.0350 1.0350 0.8375 free energy = -0.135031133613E+04 energy without entropy= -0.135031133613E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2274523E-05 (-0.8628296E-05) number of electron 1120.0000002 magnetization augmentation part 70.0334882 magnetization free energy = -0.135031133841E+04 energy without entropy= -0.135031133841E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4999 2 -39.4999 3 -38.0473 4 -38.0473 5 -39.1778 6 -39.1778 7 -37.6758 8 -37.6758 9 -37.9868 10 -37.9868 11 -37.2524 12 -37.2524 13 -36.9981 14 -36.9981 15 -38.5116 16 -38.5116 17 -41.7778 18 -43.8002 19 -43.3703 20 -41.9067 21 -42.3249 22 -42.3249 23 -41.1502 24 -41.1502 25 -42.1659 26 -42.1659 27 -41.1083 28 -41.1083 29 -40.9338 30 -40.9338 31 -42.6265 32 -42.6265 33 -98.1791 34 -98.1791 35 -97.3260 36 -97.3260 37 -96.4862 38 -96.4862 39 -98.9128 40 -98.9128 41 -98.2840 42 -98.2840 43 -96.3342 44 -96.3342 45 -96.9199 46 -96.9199 47 -98.1496 48 -98.1496 49 -97.1247 50 -97.1247 51 -96.3840 52 -96.3840 53 -96.6083 54 -96.6083 55 -95.9657 56 -95.9657 57 -95.9005 58 -95.9005 59 -95.7736 60 -95.7736 61 -94.4080 62 -94.4080 63 -97.2735 64 -97.2735 65 -77.7846 66 -77.7846 67 -76.1867 68 -76.1867 69 -76.4618 70 -76.4618 71 -77.8990 72 -77.8990 73 -77.8630 74 -77.8630 75 -76.7856 76 -76.7856 77 -76.3808 78 -76.3808 79 -78.3425 80 -78.3425 81 -77.6476 82 -77.6476 83 -76.8420 84 -76.8420 85 -76.1203 86 -76.1203 87 -78.4263 88 -78.4263 89 -77.6512 90 -77.6512 91 -76.9780 92 -76.9780 93 -75.6780 94 -75.6780 95 -78.6861 96 -78.6861 97 -78.1316 98 -78.1316 99 -75.6813 100 -75.6813 101 -76.6930 102 -76.6930 103 -77.6689 104 -77.6689 105 -77.8814 106 -77.8814 107 -76.1953 108 -76.1953 109 -76.5115 110 -76.5115 111 -77.8514 112 -77.8514 113 -77.7837 114 -77.7837 115 -76.9251 116 -76.9251 117 -76.2025 118 -76.2025 119 -78.4794 120 -78.4794 121 -77.6712 122 -77.6712 123 -75.7746 124 -75.7746 125 -76.2780 126 -76.2780 127 -77.4918 128 -77.4918 129 -79.6675 130 -79.6675 131 -78.3665 132 -78.3665 133 -79.3270 134 -79.3270 135 -77.6967 136 -77.6967 137 -78.8116 138 -78.8116 139 -77.0737 140 -77.0737 141 -77.5999 142 -77.5999 143 -77.8697 144 -77.8697 145 -77.3240 146 -77.3240 147 -77.5698 148 -77.5698 149 -76.1224 150 -76.1224 151 -79.0125 152 -79.0125 153 -78.3895 154 -78.3895 155 -76.8464 156 -76.8464 157 -77.7654 158 -77.7654 159 -77.8926 160 -77.8926 161 -78.5209 162 -78.5209 163 -77.3580 164 -77.3580 165 -77.2249 166 -77.2249 167 -78.0579 168 -78.0579 169 -78.8760 170 -78.8760 171 -77.6544 172 -77.6544 173 -42.7184 174 -42.7184 175 -41.7373 176 -41.7373 177 -43.3224 178 -43.3224 179 -41.5926 180 -41.5926 181 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19.06360 6.17108 -0.041371 -0.024123 -0.026260 7.92662 0.70330 6.17108 0.041371 0.024123 -0.026260 3.09559 9.11110 14.44508 0.035346 0.042939 0.039733 8.61536 10.65580 14.44508 -0.035346 -0.042939 0.039733 7.71987 9.33792 6.34916 0.006912 0.011485 0.001236 3.99108 10.42897 6.34916 -0.006912 -0.011485 0.001236 8.96753 19.24100 14.56380 -0.010080 0.016396 -0.017871 2.74342 0.52590 14.56380 0.010080 -0.016396 -0.017871 8.09441 15.34658 9.23028 0.006782 -0.001318 0.003938 3.61654 4.42031 9.23028 -0.006782 0.001318 0.003938 4.00766 4.22872 19.94231 -0.040249 0.028592 -0.001549 7.70330 15.53818 19.94231 0.040249 -0.028592 -0.001549 7.05492 5.41072 17.25086 -0.064101 0.078684 -0.022965 4.65604 14.35617 17.25086 0.064101 -0.078684 -0.022965 4.97542 14.07561 11.70285 0.004651 -0.005381 0.017737 6.73553 5.69128 11.70285 -0.004651 0.005381 0.017737 3.64080 19.20746 12.33394 -0.011149 0.000450 0.017858 8.07015 0.55943 12.33394 0.011149 -0.000450 0.017858 8.16795 0.68828 16.79125 0.010477 0.003432 0.007833 3.54300 19.07861 16.79125 -0.010477 -0.003432 0.007833 2.74438 9.07262 20.27008 -0.002552 -0.028612 0.041034 8.96657 10.69428 20.27008 0.002552 0.028612 0.041034 9.20629 10.54818 8.64607 0.003198 0.025821 -0.009732 2.50467 9.21872 8.64607 -0.003198 -0.025821 -0.009732 8.29423 19.16805 8.87808 0.019676 0.008214 -0.000279 3.41672 0.59884 8.87808 -0.019676 -0.008214 -0.000279 3.05204 0.86785 20.32002 0.025011 0.015772 -0.010883 8.65891 18.89905 20.32002 -0.025011 -0.015772 -0.010883 7.30068 9.27248 16.72185 -0.014014 -0.008948 0.010651 4.41027 10.49442 16.72185 0.014014 0.008948 0.010651 4.30246 10.31353 12.29777 -0.009184 -0.000660 0.049324 7.40849 9.45337 12.29777 0.009184 0.000660 0.049324 5.22443 16.01560 9.43243 0.009575 -0.036005 0.007127 6.48652 3.75130 9.43243 -0.009575 0.036005 0.007127 6.67181 3.68416 19.80636 -0.003377 0.015771 0.006652 5.03915 16.08274 19.80636 0.003377 -0.015771 0.006652 4.17650 6.03972 17.53894 0.016524 0.012983 0.071371 7.53445 13.72718 17.53894 -0.016524 -0.012983 0.071371 7.84354 13.73903 11.57354 0.015069 -0.022047 0.017581 3.86741 6.02787 11.57354 -0.015069 0.022047 0.017581 8.51363 6.83215 6.75737 -0.006637 -0.017525 0.000542 3.19732 12.93475 6.75737 0.006637 0.017525 0.000542 9.79766 16.74496 14.29584 -0.004448 -0.015721 0.019900 1.91329 3.02194 14.29584 0.004448 0.015721 0.019900 3.98864 18.09063 6.23672 0.002853 -0.003460 -0.004375 7.72231 1.67627 6.23672 -0.002853 0.003460 -0.004375 3.14781 8.12629 14.47326 0.001493 -0.014529 -0.012071 8.56315 11.64061 14.47326 -0.001493 0.014529 -0.012071 4.60905 19.52943 6.40958 0.042215 0.035938 -0.005067 7.10190 0.23746 6.40958 -0.042215 -0.035938 -0.005067 3.54776 9.40571 15.27468 -0.025723 -0.019657 -0.040481 8.16319 10.36119 15.27468 0.025723 0.019657 -0.040481 7.95659 8.35811 6.40618 0.010439 0.010245 0.009261 3.75437 11.40879 6.40618 -0.010439 -0.010245 0.009261 9.21023 18.26657 14.48720 0.010651 -0.017821 -0.000937 2.50072 1.50033 14.48720 -0.010651 0.017821 -0.000937 8.34652 9.76387 6.98271 -0.007902 -0.020849 -0.008469 3.36443 10.00302 6.98271 0.007902 0.020849 -0.008469 9.43187 19.55870 15.37819 0.007852 0.022044 0.022586 2.27908 0.20820 15.37819 -0.007852 -0.022044 0.022586 8.72726 14.67278 8.87932 -0.004927 0.013050 0.000379 2.98370 5.09412 8.87932 0.004927 -0.013050 0.000379 3.32325 4.92960 20.26875 0.044121 -0.044981 -0.002216 8.38770 14.83729 20.26875 -0.044121 0.044981 -0.002216 7.73574 4.77263 16.89402 0.030356 -0.032525 -0.011119 3.97521 14.99427 16.89402 -0.030356 0.032525 -0.011119 4.34095 14.81244 11.99467 -0.014105 0.021942 -0.006264 7.37000 4.95446 11.99467 0.014105 -0.021942 -0.006264 8.03303 16.03891 8.51440 -0.000283 0.002470 0.001073 3.67792 3.72799 8.51440 0.000283 -0.002470 0.001073 4.50244 3.95210 20.73259 0.006158 0.000550 0.003534 7.20851 15.81479 20.73259 -0.006158 -0.000550 0.003534 6.85898 6.03652 16.51734 0.013862 -0.031766 0.040427 4.85197 13.73037 16.51734 -0.013862 0.031766 0.040427 5.11453 13.53894 12.53325 0.014987 -0.003050 -0.003051 6.59643 6.22795 12.53325 -0.014987 0.003050 -0.003051 3.42065 18.25293 12.47390 0.007852 0.020034 0.010639 8.29030 1.51396 12.47390 -0.007852 -0.020034 0.010639 9.06600 0.86543 17.19162 0.016960 -0.012538 0.011749 2.64495 18.90147 17.19162 -0.016960 0.012538 0.011749 2.31182 8.18043 20.33960 -0.035632 -0.012567 -0.022764 9.39913 11.58647 20.33960 0.035632 0.012567 -0.022764 10.10352 10.71013 9.02494 -0.010976 -0.001427 -0.011252 1.60743 9.05677 9.02494 0.010976 0.001427 -0.011252 4.07564 19.54794 13.16172 -0.010470 -0.023306 -0.016759 7.63532 0.21896 13.16172 0.010470 0.023306 -0.016759 7.93642 1.59778 16.49006 -0.012467 0.021442 -0.004698 3.77453 18.16912 16.49006 0.012467 -0.021442 -0.004698 3.58470 8.93856 20.78011 0.030888 0.026813 0.005391 8.12625 10.82833 20.78011 -0.030888 -0.026813 0.005391 8.97865 11.45461 8.32077 -0.007436 -0.027027 0.017832 2.73230 8.31229 8.32077 0.007436 0.027027 0.017832 7.41501 18.87188 9.20067 -0.002941 -0.005948 0.003083 4.29594 0.89501 9.20067 0.002941 0.005948 0.003083 3.66797 1.61652 20.24268 0.003451 -0.002495 -0.009429 8.04299 18.15038 20.24268 -0.003451 0.002495 -0.009429 6.43186 8.95668 17.07958 0.046711 0.002030 -0.021920 5.27909 10.81022 17.07958 -0.046711 -0.002030 -0.021920 4.66184 11.12452 12.71768 0.030653 0.040238 -0.011618 7.04911 8.64238 12.71768 -0.030653 -0.040238 -0.011618 8.54692 18.47575 8.21983 -0.009438 0.002312 0.003044 3.16403 1.29115 8.21983 0.009438 -0.002312 0.003044 2.20451 1.21215 20.74172 -0.014856 -0.003705 -0.001529 9.50644 18.55475 20.74172 0.014856 0.003705 -0.001529 7.69956 8.50017 16.27093 -0.020969 0.018524 0.012910 4.01139 11.26673 16.27093 0.020969 -0.018524 0.012910 3.87649 9.82560 13.05558 -0.008069 -0.023409 -0.010766 7.83446 9.94129 13.05558 0.008069 0.023409 -0.010766 4.87957 16.05441 8.51109 -0.001768 -0.006930 -0.020225 6.83139 3.71249 8.51109 0.001768 0.006930 -0.020225 7.28743 4.08463 20.44102 -0.000117 0.002779 -0.011859 4.42352 15.68227 20.44102 0.000117 -0.002779 -0.011859 3.94144 6.04013 16.58705 -0.019846 0.009861 -0.055759 7.76951 13.72677 16.58705 0.019846 -0.009861 -0.055759 7.89932 13.83477 12.56641 0.006432 -0.006750 -0.029507 3.81163 5.93212 12.56641 -0.006432 0.006750 -0.029507 5.16102 16.92882 9.79603 -0.000261 0.030863 0.016163 6.54993 2.83808 9.79603 0.000261 -0.030863 0.016163 7.10020 2.79576 19.60969 -0.002917 -0.017940 -0.021018 4.61075 16.97113 19.60969 0.002917 0.017940 -0.021018 4.26888 6.99073 17.82199 -0.010339 -0.014802 -0.017610 7.44207 12.77616 17.82199 0.010339 0.014802 -0.017610 8.25475 12.85742 11.38363 -0.013036 0.029684 0.012011 3.45620 6.90947 11.38363 0.013036 -0.029684 0.012011 8.20924 5.93027 6.48106 0.020071 0.017499 0.006706 3.50171 13.83662 6.48106 -0.020071 -0.017499 0.006706 9.28688 15.93891 14.56037 0.006775 0.029802 -0.008258 2.42407 3.82799 14.56037 -0.006775 -0.029802 -0.008258 9.49888 6.78929 6.84501 -0.010305 -0.005842 -0.001547 2.21208 12.97761 6.84501 0.010305 0.005842 -0.001547 10.67534 16.67272 14.75993 0.001616 0.014145 -0.002093 1.03562 3.09417 14.75993 -0.001616 -0.014145 -0.002093 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.039591 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1952562723 eV energy without entropy= -1372.1952562723 energy(sigma->0) = -1372.19525627 d Force =-0.6522299E-03[-0.310E-02, 0.179E-02] d Energy =-0.6316858E-03-0.205E-04 d Force = 0.2631042E+01[ 0.265E+01, 0.261E+01] d Ewald = 0.2631036E+01 0.515E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.9310416E-04 (-0.1317556E+00) number of electron 1120.0000003 magnetization augmentation part 70.0344728 magnetization free energy = -0.135031124303E+04 energy without entropy= -0.135031124303E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2794971E-02 (-0.3135611E-02) number of electron 1120.0000003 magnetization augmentation part 70.0337721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9041 0.9041 free energy = -0.135031403800E+04 energy without entropy= -0.135031403800E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1688629E-03 (-0.6996584E-04) number of electron 1120.0000003 magnetization augmentation part 70.0338602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 1.0373 1.7240 free energy = -0.135031386914E+04 energy without entropy= -0.135031386914E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.4258819E-04 (-0.6393991E-04) number of electron 1120.0000003 magnetization augmentation part 70.0340425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2748 1.9862 0.9191 0.9191 free energy = -0.135031382655E+04 energy without entropy= -0.135031382655E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.2169778E-05 (-0.1076427E-04) number of electron 1120.0000003 magnetization augmentation part 70.0339545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 2.2825 1.0308 1.0308 0.8406 free energy = -0.135031382438E+04 energy without entropy= -0.135031382438E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.2197281E-05 (-0.2926700E-05) number of electron 1120.0000003 magnetization augmentation part 70.0339545 magnetization free energy = -0.135031382658E+04 energy without entropy= -0.135031382658E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4997 2 -39.4997 3 -38.0471 4 -38.0471 5 -39.1770 6 -39.1770 7 -37.6746 8 -37.6746 9 -37.9863 10 -37.9863 11 -37.2499 12 -37.2499 13 -36.9966 14 -36.9966 15 -38.5128 16 -38.5128 17 -41.7759 18 -43.7999 19 -43.3720 20 -41.9054 21 -42.3244 22 -42.3244 23 -41.1466 24 -41.1466 25 -42.1665 26 -42.1665 27 -41.1103 28 -41.1103 29 -40.9332 30 -40.9332 31 -42.6278 32 -42.6278 33 -98.1784 34 -98.1784 35 -97.3247 36 -97.3247 37 -96.4861 38 -96.4861 39 -98.9155 40 -98.9155 41 -98.2858 42 -98.2858 43 -96.3344 44 -96.3344 45 -96.9195 46 -96.9195 47 -98.1487 48 -98.1487 49 -97.1256 50 -97.1256 51 -96.3841 52 -96.3841 53 -96.6093 54 -96.6093 55 -95.9637 56 -95.9637 57 -95.8995 58 -95.8995 59 -95.7730 60 -95.7730 61 -94.4054 62 -94.4054 63 -97.2758 64 -97.2758 65 -77.7835 66 -77.7835 67 -76.1896 68 -76.1896 69 -76.4623 70 -76.4623 71 -77.9008 72 -77.9008 73 -77.8629 74 -77.8629 75 -76.7926 76 -76.7926 77 -76.3789 78 -76.3789 79 -78.3428 80 -78.3428 81 -77.6455 82 -77.6455 83 -76.8363 84 -76.8363 85 -76.1211 86 -76.1211 87 -78.4315 88 -78.4315 89 -77.6502 90 -77.6502 91 -76.9771 92 -76.9771 93 -75.6834 94 -75.6834 95 -78.6882 96 -78.6882 97 -78.1307 98 -78.1307 99 -75.6857 100 -75.6857 101 -76.6865 102 -76.6865 103 -77.6698 104 -77.6698 105 -77.8866 106 -77.8866 107 -76.1954 108 -76.1954 109 -76.5131 110 -76.5131 111 -77.8521 112 -77.8521 113 -77.7841 114 -77.7841 115 -76.9207 116 -76.9207 117 -76.1995 118 -76.1995 119 -78.4816 120 -78.4816 121 -77.6749 122 -77.6749 123 -75.7673 124 -75.7673 125 -76.2796 126 -76.2796 127 -77.4869 128 -77.4869 129 -79.6657 130 -79.6657 131 -78.3649 132 -78.3649 133 -79.3272 134 -79.3272 135 -77.6956 136 -77.6956 137 -78.8121 138 -78.8121 139 -77.0747 140 -77.0747 141 -77.5978 142 -77.5978 143 -77.8707 144 -77.8707 145 -77.3231 146 -77.3231 147 -77.5710 148 -77.5710 149 -76.1200 150 -76.1200 151 -79.0115 152 -79.0115 153 -78.3931 154 -78.3931 155 -76.8455 156 -76.8455 157 -77.7660 158 -77.7660 159 -77.8898 160 -77.8898 161 -78.5228 162 -78.5228 163 -77.3598 164 -77.3598 165 -77.2197 166 -77.2197 167 -78.0574 168 -78.0574 169 -78.8778 170 -78.8778 171 -77.6550 172 -77.6550 173 -42.7164 174 -42.7164 175 -41.7318 176 -41.7318 177 -43.3161 178 -43.3161 179 -41.5962 180 -41.5962 181 -42.2162 182 -42.2162 183 -40.6680 184 -40.6680 185 -42.8660 186 -42.8660 187 -41.0777 188 -41.0777 189 -42.3650 190 -42.3650 191 -39.5131 192 -39.5131 193 -40.7868 194 -40.7868 195 -40.8908 196 -40.8908 197 -42.0665 198 -42.0665 199 -41.1634 200 -41.1634 201 -41.3372 202 -41.3372 203 -41.1991 204 -41.1991 205 -40.7820 206 -40.7820 207 -40.8033 208 -40.8033 209 -39.4109 210 -39.4109 211 -42.5746 212 -42.5746 213 -40.6515 214 -40.6515 215 -41.0723 216 -41.0723 217 -39.5282 218 -39.5282 219 -42.4011 220 -42.4011 221 -42.0807 222 -42.0807 223 -40.8837 224 -40.8837 225 -41.1199 226 -41.1199 227 -41.5055 228 -41.5055 229 -41.8272 230 -41.8272 231 -39.7666 232 -39.7666 233 -41.4411 234 -41.4411 235 -41.1079 236 -41.1079 237 -42.1063 238 -42.1063 239 -41.4594 240 -41.4594 241 -40.9389 242 -40.9389 243 -41.3355 244 -41.3355 245 -41.8790 246 -41.8790 247 -40.1683 248 -40.1683 249 -40.3652 250 -40.3652 251 -41.4372 252 -41.4372 253 -42.3892 254 -42.3892 255 -41.2512 256 -41.2512 257 -42.3862 258 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3.78494 19.06269 6.17198 -0.029995 -0.012636 -0.018835 7.92601 0.70421 6.17198 0.029995 0.012636 -0.018835 3.09505 9.11206 14.44591 0.025809 0.018234 0.023593 8.61590 10.65484 14.44591 -0.025809 -0.018234 0.023593 7.72058 9.33814 6.34910 -0.000124 0.004737 -0.001560 3.99037 10.42876 6.34910 0.000124 -0.004737 -0.001560 8.96730 19.23939 14.56255 -0.001651 0.017130 -0.010917 2.74365 0.52751 14.56255 0.001651 -0.017130 -0.010917 8.09486 15.34557 9.23010 0.003051 0.003960 0.002874 3.61609 4.42133 9.23010 -0.003051 -0.003960 0.002874 4.00688 4.23039 19.94142 -0.027813 0.017740 0.004958 7.70407 15.53651 19.94142 0.027813 -0.017740 0.004958 7.05437 5.41124 17.25022 -0.035014 0.037135 -0.006724 4.65658 14.35566 17.25022 0.035014 -0.037135 -0.006724 4.97507 14.07481 11.70189 0.010367 -0.009519 0.011678 6.73589 5.69209 11.70189 -0.010367 0.009519 0.011678 3.64054 19.20747 12.33411 -0.009122 -0.002392 0.016276 8.07041 0.55942 12.33411 0.009122 0.002392 0.016276 8.16788 0.68658 16.79050 0.001743 0.011446 0.007065 3.54307 19.08031 16.79050 -0.001743 -0.011446 0.007065 2.74449 9.07254 20.27025 -0.004066 -0.024224 0.032512 8.96646 10.69436 20.27025 0.004066 0.024224 0.032512 9.20897 10.54856 8.64553 0.002159 0.023478 -0.002466 2.50199 9.21834 8.64553 -0.002159 -0.023478 -0.002466 8.29545 19.16713 8.87686 0.013798 0.009959 0.001754 3.41550 0.59976 8.87686 -0.013798 -0.009959 0.001754 3.05100 0.86814 20.32085 0.015594 0.011058 -0.010347 8.65995 18.89875 20.32085 -0.015594 -0.011058 -0.010347 7.30116 9.27259 16.72233 -0.015176 -0.015005 0.007019 4.40979 10.49431 16.72233 0.015176 0.015005 0.007019 4.30215 10.31187 12.29718 -0.003770 0.008204 0.039209 7.40881 9.45503 12.29718 0.003770 -0.008204 0.039209 5.22468 16.01554 9.43313 0.007679 -0.033910 0.006444 6.48628 3.75136 9.43313 -0.007679 0.033910 0.006444 6.67179 3.68480 19.80869 0.001312 0.011904 0.004770 5.03916 16.08210 19.80869 -0.001312 -0.011904 0.004770 4.17718 6.03984 17.53949 0.006612 0.007333 0.035812 7.53377 13.72706 17.53949 -0.006612 -0.007333 0.035812 7.84299 13.73892 11.57408 0.012359 -0.018258 0.018156 3.86797 6.02798 11.57408 -0.012359 0.018258 0.018156 8.51284 6.83185 6.75722 -0.001284 -0.010975 0.002709 3.19811 12.93505 6.75722 0.001284 0.010975 0.002709 9.79709 16.74275 14.29505 0.006365 -0.005985 0.018833 1.91386 3.02415 14.29505 -0.006365 0.005985 0.018833 3.98883 18.08962 6.23756 0.002126 -0.004248 -0.004771 7.72212 1.67727 6.23756 -0.002126 0.004248 -0.004771 3.14550 8.12686 14.47594 0.003202 -0.000894 -0.012882 8.56545 11.64004 14.47594 -0.003202 0.000894 -0.012882 4.60970 19.52805 6.41286 0.027158 0.027399 -0.009766 7.10125 0.23885 6.41286 -0.027158 -0.027399 -0.009766 3.54634 9.40717 15.27528 -0.015354 -0.014857 -0.026400 8.16461 10.35973 15.27528 0.015354 0.014857 -0.026400 7.95719 8.35833 6.40650 0.006696 0.008626 0.005645 3.75376 11.40857 6.40650 -0.006696 -0.008626 0.005645 9.21011 18.26493 14.48430 0.007662 -0.011412 0.004208 2.50084 1.50197 14.48430 -0.007662 0.011412 0.004208 8.34739 9.76350 6.98246 -0.002865 -0.012264 -0.002932 3.36356 10.00340 6.98246 0.002865 0.012264 -0.002932 9.43262 19.55647 15.37685 0.002749 0.017505 0.016932 2.27834 0.21043 15.37685 -0.002749 -0.017505 0.016932 8.72764 14.67200 8.87882 -0.003258 0.009214 0.000395 2.98331 5.09490 8.87882 0.003258 -0.009214 0.000395 3.32325 4.93108 20.26839 0.034252 -0.036507 -0.002158 8.38770 14.83582 20.26839 -0.034252 0.036507 -0.002158 7.73514 4.77200 16.89366 0.015637 -0.016349 -0.003838 3.97581 14.99490 16.89366 -0.015637 0.016349 -0.003838 4.34015 14.81122 11.99342 -0.014924 0.022839 0.000524 7.37080 4.95568 11.99342 0.014924 -0.022839 0.000524 8.03312 16.03777 8.51410 -0.000410 0.002183 0.002444 3.67784 3.72913 8.51410 0.000410 -0.002183 0.002444 4.50106 3.95308 20.73195 0.004662 -0.000178 0.000244 7.20989 15.81381 20.73195 -0.004662 0.000178 0.000244 6.85928 6.03645 16.51701 0.006042 -0.011190 0.016808 4.85167 13.73044 16.51701 -0.006042 0.011190 0.016808 5.11544 13.53798 12.53192 0.009616 0.000129 -0.000356 6.59551 6.22892 12.53192 -0.009616 -0.000129 -0.000356 3.42213 18.25279 12.47515 0.004290 0.017132 0.005028 8.28882 1.51411 12.47515 -0.004290 -0.017132 0.005028 9.06574 0.86348 17.19117 0.016091 -0.007048 0.010090 2.64522 18.90342 17.19117 -0.016091 0.007048 0.010090 2.31146 8.18035 20.33911 -0.026355 -0.008582 -0.017127 9.39949 11.58654 20.33911 0.026355 0.008582 -0.017127 10.10594 10.71073 9.02544 -0.016821 -0.003239 -0.012372 1.60502 9.05617 9.02544 0.016821 0.003239 -0.012372 4.07500 19.54848 13.16172 -0.005668 -0.017242 -0.014637 7.63595 0.21842 13.16172 0.005668 0.017242 -0.014637 7.93592 1.59624 16.48939 -0.006794 0.012409 -0.001302 3.77503 18.17066 16.48939 0.006794 -0.012409 -0.001302 3.58494 8.93963 20.78029 0.023978 0.019593 0.004336 8.12601 10.82727 20.78029 -0.023978 -0.019593 0.004336 8.98218 11.45484 8.31933 -0.009796 -0.023203 0.015830 2.72877 8.31206 8.31933 0.009796 0.023203 0.015830 7.41580 18.87258 9.19961 -0.004161 -0.006237 0.004352 4.29515 0.89431 9.19961 0.004161 0.006237 0.004352 3.66832 1.61573 20.24574 0.003006 0.001344 -0.010740 8.04263 18.15117 20.24574 -0.003006 -0.001344 -0.010740 6.43272 8.95647 17.08048 0.039363 0.004479 -0.019592 5.27824 10.81043 17.08048 -0.039363 -0.004479 -0.019592 4.65977 11.12409 12.71667 0.024676 0.028040 -0.009579 7.05118 8.64281 12.71667 -0.024676 -0.028040 -0.009579 8.54650 18.47386 8.21891 -0.006654 0.002646 0.002523 3.16445 1.29303 8.21891 0.006654 -0.002646 0.002523 2.20260 1.21272 20.74141 -0.004744 -0.005069 -0.002467 9.50835 18.55418 20.74141 0.004744 0.005069 -0.002467 7.69909 8.49994 16.27108 -0.017019 0.020295 0.012378 4.01186 11.26696 16.27108 0.017019 -0.020295 0.012378 3.87730 9.82225 13.05433 -0.008711 -0.015669 -0.004019 7.83366 9.94465 13.05433 0.008711 0.015669 -0.004019 4.87890 16.05360 8.51211 -0.001527 -0.003110 -0.019713 6.83205 3.71330 8.51211 0.001527 0.003110 -0.019713 7.28747 4.08550 20.44332 -0.002576 -0.002051 -0.015674 4.42348 15.68140 20.44332 0.002576 0.002051 -0.015674 3.94299 6.04113 16.58673 -0.013860 0.004761 -0.028583 7.76796 13.72576 16.58673 0.013860 -0.004761 -0.028583 7.89819 13.83388 12.56702 0.005696 -0.002756 -0.027733 3.81276 5.93302 12.56702 -0.005696 0.002756 -0.027733 5.16168 16.92877 9.79705 -0.001189 0.028673 0.011585 6.54927 2.83813 9.79705 0.001189 -0.028673 0.011585 7.10046 2.79665 19.61074 -0.001511 -0.012772 -0.016325 4.61050 16.97025 19.61074 0.001511 0.012772 -0.016325 4.27019 6.99078 17.82182 -0.008804 -0.007701 -0.010284 7.44076 12.77612 17.82182 0.008804 0.007701 -0.010284 8.25464 12.85760 11.38468 -0.010385 0.023371 0.005718 3.45632 6.90930 11.38468 0.010385 -0.023371 0.005718 8.20944 5.93009 6.48000 0.014154 0.011660 0.005652 3.50152 13.83681 6.48000 -0.014154 -0.011660 0.005652 9.28637 15.93685 14.55942 0.003724 0.022728 -0.004013 2.42458 3.83004 14.55942 -0.003724 -0.022728 -0.004013 9.49809 6.78935 6.84452 -0.007976 -0.004147 -0.000791 2.21286 12.97755 6.84452 0.007976 0.004147 -0.000791 10.67492 16.67130 14.75929 -0.004669 0.013033 -0.003973 1.03603 3.09559 14.75929 0.004669 -0.013033 -0.003973 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.038511 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1962140493 eV energy without entropy= -1372.1962140493 energy(sigma->0) = -1372.19621405 d Force = 0.9556247E-03[-0.507E-04, 0.196E-02] d Energy = 0.9577770E-03-0.215E-05 d Force =-0.1670918E+01[-0.166E+01,-0.168E+01] d Ewald =-0.1670918E+01 0.182E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.7662261E-04 (-0.2872384E-01) number of electron 1120.0000002 magnetization augmentation part 70.0350176 magnetization free energy = -0.135031390100E+04 energy without entropy= -0.135031390100E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.6386199E-03 (-0.7293051E-03) number of electron 1120.0000002 magnetization augmentation part 70.0350775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9903 0.9903 free energy = -0.135031453962E+04 energy without entropy= -0.135031453962E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.4465308E-04 (-0.1831958E-04) number of electron 1120.0000002 magnetization augmentation part 70.0350138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4131 1.0549 1.7712 free energy = -0.135031449497E+04 energy without entropy= -0.135031449497E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.8591654E-05 (-0.1148029E-04) number of electron 1120.0000002 magnetization augmentation part 70.0351377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 2.1297 0.9929 0.9929 free energy = -0.135031448638E+04 energy without entropy= -0.135031448638E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.1099048E-05 (-0.1839681E-05) number of electron 1120.0000002 magnetization augmentation part 70.0351377 magnetization free energy = -0.135031448528E+04 energy without entropy= -0.135031448528E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5005 2 -39.5005 3 -38.0463 4 -38.0463 5 -39.1786 6 -39.1786 7 -37.6742 8 -37.6742 9 -37.9866 10 -37.9866 11 -37.2480 12 -37.2480 13 -36.9942 14 -36.9942 15 -38.5127 16 -38.5127 17 -41.7763 18 -43.7992 19 -43.3731 20 -41.9071 21 -42.3256 22 -42.3256 23 -41.1454 24 -41.1454 25 -42.1654 26 -42.1654 27 -41.1112 28 -41.1112 29 -40.9315 30 -40.9315 31 -42.6281 32 -42.6281 33 -98.1777 34 -98.1777 35 -97.3239 36 -97.3239 37 -96.4842 38 -96.4842 39 -98.9163 40 -98.9163 41 -98.2860 42 -98.2860 43 -96.3361 44 -96.3361 45 -96.9187 46 -96.9187 47 -98.1470 48 -98.1470 49 -97.1260 50 -97.1260 51 -96.3829 52 -96.3829 53 -96.6101 54 -96.6101 55 -95.9622 56 -95.9622 57 -95.9000 58 -95.9000 59 -95.7728 60 -95.7728 61 -94.4027 62 -94.4027 63 -97.2747 64 -97.2747 65 -77.7811 66 -77.7811 67 -76.1913 68 -76.1913 69 -76.4578 70 -76.4578 71 -77.8987 72 -77.8987 73 -77.8635 74 -77.8635 75 -76.7915 76 -76.7915 77 -76.3713 78 -76.3713 79 -78.3437 80 -78.3437 81 -77.6450 82 -77.6450 83 -76.8359 84 -76.8359 85 -76.1209 86 -76.1209 87 -78.4312 88 -78.4312 89 -77.6486 90 -77.6486 91 -76.9781 92 -76.9781 93 -75.6878 94 -75.6878 95 -78.6872 96 -78.6872 97 -78.1349 98 -78.1349 99 -75.6916 100 -75.6916 101 -76.6887 102 -76.6887 103 -77.6707 104 -77.6707 105 -77.8818 106 -77.8818 107 -76.1999 108 -76.1999 109 -76.5141 110 -76.5141 111 -77.8501 112 -77.8501 113 -77.7848 114 -77.7848 115 -76.9193 116 -76.9193 117 -76.1952 118 -76.1952 119 -78.4836 120 -78.4836 121 -77.6772 122 -77.6772 123 -75.7606 124 -75.7606 125 -76.2773 126 -76.2773 127 -77.4854 128 -77.4854 129 -79.6669 130 -79.6669 131 -78.3658 132 -78.3658 133 -79.3280 134 -79.3280 135 -77.6940 136 -77.6940 137 -78.8130 138 -78.8130 139 -77.0751 140 -77.0751 141 -77.5953 142 -77.5953 143 -77.8692 144 -77.8692 145 -77.3228 146 -77.3228 147 -77.5709 148 -77.5709 149 -76.1183 150 -76.1183 151 -79.0140 152 -79.0140 153 -78.3925 154 -78.3925 155 -76.8480 156 -76.8480 157 -77.7644 158 -77.7644 159 -77.8894 160 -77.8894 161 -78.5215 162 -78.5215 163 -77.3585 164 -77.3585 165 -77.2175 166 -77.2175 167 -78.0590 168 -78.0590 169 -78.8783 170 -78.8783 171 -77.6554 172 -77.6554 173 -42.7178 174 -42.7178 175 -41.7322 176 -41.7322 177 -43.3114 178 -43.3114 179 -41.6024 180 -41.6024 181 -42.2171 182 -42.2171 183 -40.6649 184 -40.6649 185 -42.8664 186 -42.8664 187 -41.0743 188 -41.0743 189 -42.3661 190 -42.3661 191 -39.5187 192 -39.5187 193 -40.7800 194 -40.7800 195 -40.8855 196 -40.8855 197 -42.0673 198 -42.0673 199 -41.1615 200 -41.1615 201 -41.3377 202 -41.3377 203 -41.1991 204 -41.1991 205 -40.7838 206 -40.7838 207 -40.8014 208 -40.8014 209 -39.4108 210 -39.4108 211 -42.5807 212 -42.5807 213 -40.6535 214 -40.6535 215 -41.0726 216 -41.0726 217 -39.5270 218 -39.5270 219 -42.4080 220 -42.4080 221 -42.0769 222 -42.0769 223 -40.8864 224 -40.8864 225 -41.1245 226 -41.1245 227 -41.5047 228 -41.5047 229 -41.8283 230 -41.8283 231 -39.7709 232 -39.7709 233 -41.4434 234 -41.4434 235 -41.1088 236 -41.1088 237 -42.1021 238 -42.1021 239 -41.4614 240 -41.4614 241 -40.9323 242 -40.9323 243 -41.3411 244 -41.3411 245 -41.8717 246 -41.8717 247 -40.1662 248 -40.1662 249 -40.3642 250 -40.3642 251 -41.4421 252 -41.4421 253 -42.3924 254 -42.3924 255 -41.2538 256 -41.2538 257 -42.3868 258 -42.3868 259 -40.9663 260 -40.9663 E-fermi : -1.7438 XC(G=0): -5.0597 alpha+bet : -4.2727 Fermi energy: -1.7438244857 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2191 2.00000 2 -32.2191 2.00000 3 -31.9149 2.00000 4 -31.9149 2.00000 5 -31.2427 2.00000 6 -31.2427 2.00000 7 -30.7633 2.00000 8 -30.7633 2.00000 9 -30.7210 2.00000 10 -30.7210 2.00000 11 -30.4087 2.00000 12 -30.4086 2.00000 13 -29.9717 2.00000 14 -29.9717 2.00000 15 -29.7261 2.00000 16 -29.7261 2.00000 17 -27.3758 2.00000 18 -27.3327 2.00000 19 -26.7023 2.00000 20 -26.6572 2.00000 21 -26.6091 2.00000 22 -26.5675 2.00000 23 -26.5493 2.00000 24 -26.4972 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7.70400 15.53708 19.94187 0.012780 -0.004121 0.003047 7.05426 5.41138 17.25044 -0.023203 0.021247 -0.005454 4.65669 14.35551 17.25044 0.023203 -0.021247 -0.005454 4.97533 14.07508 11.70244 0.000683 0.005150 0.010991 6.73562 5.69182 11.70244 -0.000683 -0.005150 0.010991 3.64057 19.20744 12.33420 -0.011604 0.004245 0.004162 8.07039 0.55945 12.33420 0.011604 -0.004245 0.004162 8.16793 0.68747 16.79091 0.007823 0.008805 0.008436 3.54302 19.07943 16.79091 -0.007823 -0.008805 0.008436 2.74440 9.07233 20.27050 0.001744 -0.016761 0.030736 8.96655 10.69457 20.27050 -0.001744 0.016761 0.030736 9.20778 10.54862 8.64575 -0.002676 0.003824 -0.003091 2.50318 9.21827 8.64575 0.002676 -0.003824 -0.003091 8.29504 19.16765 8.87743 0.005753 0.004447 0.002950 3.41591 0.59925 8.87743 -0.005753 -0.004447 0.002950 3.05163 0.86812 20.32037 0.007768 0.008184 -0.006703 8.65932 18.89878 20.32037 -0.007768 -0.008184 -0.006703 7.30079 9.27238 16.72218 0.002799 0.005946 0.005281 4.41016 10.49451 16.72218 -0.002799 -0.005946 0.005281 4.30225 10.31270 12.29785 -0.003274 0.008112 0.030536 7.40870 9.45420 12.29785 0.003274 -0.008112 0.030536 5.22464 16.01522 9.43288 0.000554 -0.007830 0.003461 6.48631 3.75167 9.43288 -0.000554 0.007830 0.003461 6.67181 3.68463 19.80769 -0.005887 -0.002202 -0.003967 5.03914 16.08227 19.80769 0.005887 0.002202 -0.003967 4.17694 6.03986 17.53960 0.000563 -0.001579 0.016340 7.53401 13.72704 17.53960 -0.000563 0.001579 0.016340 7.84336 13.73878 11.57402 0.002927 -0.003239 0.001924 3.86759 6.02811 11.57402 -0.002927 0.003239 0.001924 8.51318 6.83187 6.75732 -0.003092 -0.004129 0.004375 3.19777 12.93503 6.75732 0.003092 0.004129 0.004375 9.79741 16.74369 14.29560 -0.000541 0.001905 0.010654 1.91354 3.02321 14.29560 0.000541 -0.001905 0.010654 3.98877 18.09003 6.23713 0.001963 -0.004851 -0.004535 7.72219 1.67686 6.23713 -0.001963 0.004851 -0.004535 3.14658 8.12659 14.47460 0.002602 0.000239 -0.011776 8.56437 11.64031 14.47460 -0.002602 -0.000239 -0.011776 4.60968 19.52895 6.41128 0.006108 0.015813 -0.015516 7.10127 0.23795 6.41128 -0.006108 -0.015813 -0.015516 3.54683 9.40636 15.27474 -0.006337 -0.008734 -0.008450 8.16412 10.36054 15.27474 0.006337 0.008734 -0.008450 7.95698 8.35832 6.40642 0.007236 0.008836 0.006313 3.75397 11.40858 6.40642 -0.007236 -0.008836 0.006313 9.21024 18.26556 14.48565 0.006453 -0.004497 0.002173 2.50071 1.50134 14.48565 -0.006453 0.004497 0.002173 8.34697 9.76354 6.98255 -0.002871 -0.013034 -0.003148 3.36398 10.00335 6.98255 0.002871 0.013034 -0.003148 9.43231 19.55766 15.37763 0.000208 0.016221 0.010894 2.27865 0.20924 15.37763 -0.000208 -0.016221 0.010894 8.72744 14.67245 8.87905 -0.001967 0.008685 -0.000449 2.98352 5.09445 8.87905 0.001967 -0.008685 -0.000449 3.32360 4.93004 20.26853 0.025388 -0.026436 0.003774 8.38735 14.83686 20.26853 -0.025388 0.026436 0.003774 7.73557 4.77212 16.89378 0.005385 -0.007522 0.001502 3.97538 14.99478 16.89378 -0.005385 0.007522 0.001502 4.34036 14.81200 11.99399 -0.007970 0.014175 -0.004491 7.37059 4.95489 11.99399 0.007970 -0.014175 -0.004491 8.03307 16.03831 8.51426 -0.000440 0.002671 0.001763 3.67788 3.72859 8.51426 0.000440 -0.002671 0.001763 4.50173 3.95264 20.73224 0.000700 0.002753 -0.005201 7.20922 15.81426 20.73224 -0.000700 -0.002753 -0.005201 6.85920 6.03637 16.51733 0.003791 -0.004452 0.009855 4.85175 13.73053 16.51733 -0.003791 0.004452 0.009855 5.11512 13.53842 12.53252 0.012226 -0.003782 0.003550 6.59583 6.22848 12.53252 -0.012226 0.003782 0.003550 3.42150 18.25303 12.47464 0.003656 0.009938 0.008578 8.28945 1.51387 12.47464 -0.003656 -0.009938 0.008578 9.06602 0.86429 17.19148 0.011660 -0.008426 0.008227 2.64493 18.90261 17.19148 -0.011660 0.008426 0.008227 2.31136 8.18030 20.33916 -0.028080 -0.013607 -0.016671 9.39960 11.58660 20.33916 0.028080 0.013607 -0.016671 10.10467 10.71043 9.02509 -0.004746 0.000140 -0.007893 1.60628 9.05647 9.02509 0.004746 -0.000140 -0.007893 4.07523 19.54806 13.16158 -0.002921 -0.015837 -0.006165 7.63572 0.21883 13.16158 0.002921 0.015837 -0.006165 7.93608 1.59706 16.48968 -0.007029 0.014415 -0.001576 3.77487 18.16984 16.48968 0.007029 -0.014415 -0.001576 3.58508 8.93934 20.78025 0.019797 0.019431 0.003349 8.12588 10.82755 20.78025 -0.019797 -0.019431 0.003349 8.98048 11.45450 8.32014 -0.012705 -0.007783 0.010751 2.73047 8.31240 8.32014 0.012705 0.007783 0.010751 7.41540 18.87220 9.20013 0.004601 -0.002534 0.001273 4.29555 0.89469 9.20013 -0.004601 0.002534 0.001273 3.66819 1.61610 20.24425 0.007455 0.006002 -0.010607 8.04276 18.15080 20.24425 -0.007455 -0.006002 -0.010607 6.43273 8.95661 17.07988 0.018716 -0.004702 -0.010641 5.27822 10.81029 17.07988 -0.018716 0.004702 -0.010641 4.66096 11.12457 12.71703 0.024335 0.028759 -0.008105 7.05000 8.64233 12.71703 -0.024335 -0.028759 -0.008105 8.54662 18.47474 8.21935 -0.006822 0.002342 0.002165 3.16433 1.29215 8.21935 0.006822 -0.002342 0.002165 2.20342 1.21241 20.74152 -0.001584 -0.005793 -0.004330 9.50754 18.55449 20.74152 0.001584 0.005793 -0.004330 7.69913 8.50025 16.27114 -0.012778 0.008539 0.006197 4.01182 11.26665 16.27114 0.012778 -0.008539 0.006197 3.87684 9.82361 13.05485 -0.008946 -0.018318 0.000100 7.83411 9.94329 13.05485 0.008946 0.018318 0.000100 4.87919 16.05393 8.51145 0.002825 -0.006236 -0.009004 6.83176 3.71296 8.51145 -0.002825 0.006236 -0.009004 7.28743 4.08508 20.44212 0.006445 0.004368 -0.007314 4.42353 15.68181 20.44212 -0.006445 -0.004368 -0.007314 3.94215 6.04073 16.58659 -0.009233 0.005724 -0.011536 7.76881 13.72617 16.58659 0.009233 -0.005724 -0.011536 7.89876 13.83426 12.56646 0.007047 -0.003814 -0.012378 3.81219 5.93264 12.56646 -0.007047 0.003814 -0.012378 5.16137 16.92908 9.79671 0.001396 0.006085 0.005446 6.54958 2.83782 9.79671 -0.001396 -0.006085 0.005446 7.10033 2.79612 19.61010 -0.005761 -0.004241 -0.015531 4.61063 16.97078 19.61010 0.005761 0.004241 -0.015531 4.26951 6.99068 17.82179 -0.006666 0.000422 -0.007813 7.44144 12.77622 17.82179 0.006666 -0.000422 -0.007813 8.25458 12.85776 11.38426 -0.003988 0.010955 0.006012 3.45637 6.90914 11.38426 0.003988 -0.010955 0.006012 8.20949 5.93029 6.48053 0.013116 0.005163 0.003127 3.50146 13.83660 6.48053 -0.013116 -0.005163 0.003127 9.28664 15.93801 14.55981 0.000283 0.016540 -0.002033 2.42431 3.82888 14.55981 -0.000283 -0.016540 -0.002033 9.49836 6.78928 6.84473 -0.005820 -0.004819 -0.000694 2.21259 12.97762 6.84473 0.005820 0.004819 -0.000694 10.67506 16.67208 14.75954 0.004763 0.011711 0.001065 1.03589 3.09482 14.75954 -0.004763 -0.011711 0.001065 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.036958 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1975000411 eV energy without entropy= -1372.1975000411 energy(sigma->0) = -1372.19750004 d Force = 0.1296237E-02[ 0.893E-03, 0.170E-02] d Energy = 0.1285992E-02 0.102E-04 d Force = 0.7768767E+00[ 0.777E+00, 0.777E+00] d Ewald = 0.7768771E+00-0.404E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001286 1 .order -0.001296 -0.001700 -0.000893 (g-gl).g = 0.740E-02 g.g = 0.797E-02 gl.gl = 0.784E-02 g(Force) = 0.797E-02 g(Stress)= 0.000E+00 ortho = 0.116E-03 gamma = 0.94373 trial = 0.21031 opt step = 0.44317 (harmonic = 0.44317) maximal distance =0.00357457 next E = -1372.198005 (d E = -0.00179) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.9222255E-03 (-0.3526076E-01) number of electron 1120.0000002 magnetization augmentation part 70.0362706 magnetization free energy = -0.135031356415E+04 energy without entropy= -0.135031356415E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.7967658E-03 (-0.9018657E-03) number of electron 1120.0000002 magnetization augmentation part 70.0363398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0017 1.0017 free energy = -0.135031436092E+04 energy without entropy= -0.135031436092E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5247093E-04 (-0.2214501E-04) number of electron 1120.0000002 magnetization augmentation part 70.0362613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4265 1.0465 1.8064 free energy = -0.135031430845E+04 energy without entropy= -0.135031430845E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.9195544E-05 (-0.1358303E-04) number of electron 1120.0000002 magnetization augmentation part 70.0363912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 2.1573 1.0032 1.0032 free energy = -0.135031429925E+04 energy without entropy= -0.135031429925E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.1154258E-05 (-0.2413476E-05) number of electron 1120.0000002 magnetization augmentation part 70.0363912 magnetization free energy = -0.135031429810E+04 energy without entropy= -0.135031429810E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5014 2 -39.5014 3 -38.0455 4 -38.0455 5 -39.1803 6 -39.1803 7 -37.6737 8 -37.6737 9 -37.9870 10 -37.9870 11 -37.2461 12 -37.2461 13 -36.9913 14 -36.9913 15 -38.5122 16 -38.5122 17 -41.7768 18 -43.7983 19 -43.3743 20 -41.9092 21 -42.3268 22 -42.3268 23 -41.1439 24 -41.1439 25 -42.1639 26 -42.1639 27 -41.1122 28 -41.1122 29 -40.9294 30 -40.9294 31 -42.6282 32 -42.6282 33 -98.1768 34 -98.1768 35 -97.3231 36 -97.3231 37 -96.4816 38 -96.4816 39 -98.9170 40 -98.9170 41 -98.2858 42 -98.2858 43 -96.3381 44 -96.3381 45 -96.9178 46 -96.9178 47 -98.1451 48 -98.1451 49 -97.1265 50 -97.1265 51 -96.3815 52 -96.3815 53 -96.6110 54 -96.6110 55 -95.9606 56 -95.9606 57 -95.9004 58 -95.9004 59 -95.7727 60 -95.7727 61 -94.3994 62 -94.3994 63 -97.2736 64 -97.2736 65 -77.7784 66 -77.7784 67 -76.1936 68 -76.1936 69 -76.4531 70 -76.4531 71 -77.8962 72 -77.8962 73 -77.8639 74 -77.8639 75 -76.7905 76 -76.7905 77 -76.3625 78 -76.3625 79 -78.3445 80 -78.3445 81 -77.6444 82 -77.6444 83 -76.8354 84 -76.8354 85 -76.1204 86 -76.1204 87 -78.4307 88 -78.4307 89 -77.6466 90 -77.6466 91 -76.9795 92 -76.9795 93 -75.6919 94 -75.6919 95 -78.6862 96 -78.6862 97 -78.1390 98 -78.1390 99 -75.6981 100 -75.6981 101 -76.6906 102 -76.6906 103 -77.6718 104 -77.6718 105 -77.8765 106 -77.8765 107 -76.2048 108 -76.2048 109 -76.5151 110 -76.5151 111 -77.8479 112 -77.8479 113 -77.7855 114 -77.7855 115 -76.9179 116 -76.9179 117 -76.1903 118 -76.1903 119 -78.4857 120 -78.4857 121 -77.6792 122 -77.6792 123 -75.7539 124 -75.7539 125 -76.2746 126 -76.2746 127 -77.4836 128 -77.4836 129 -79.6685 130 -79.6685 131 -78.3669 132 -78.3669 133 -79.3288 134 -79.3288 135 -77.6922 136 -77.6922 137 -78.8139 138 -78.8139 139 -77.0754 140 -77.0754 141 -77.5925 142 -77.5925 143 -77.8674 144 -77.8674 145 -77.3223 146 -77.3223 147 -77.5711 148 -77.5711 149 -76.1162 150 -76.1162 151 -79.0164 152 -79.0164 153 -78.3915 154 -78.3915 155 -76.8508 156 -76.8508 157 -77.7623 158 -77.7623 159 -77.8889 160 -77.8889 161 -78.5200 162 -78.5200 163 -77.3570 164 -77.3570 165 -77.2150 166 -77.2150 167 -78.0606 168 -78.0606 169 -78.8788 170 -78.8788 171 -77.6559 172 -77.6559 173 -42.7194 174 -42.7194 175 -41.7329 176 -41.7329 177 -43.3062 178 -43.3062 179 -41.6093 180 -41.6093 181 -42.2180 182 -42.2180 183 -40.6612 184 -40.6612 185 -42.8667 186 -42.8667 187 -41.0710 188 -41.0710 189 -42.3669 190 -42.3669 191 -39.5245 192 -39.5245 193 -40.7727 194 -40.7727 195 -40.8797 196 -40.8797 197 -42.0684 198 -42.0684 199 -41.1596 200 -41.1596 201 -41.3379 202 -41.3379 203 -41.1991 204 -41.1991 205 -40.7858 206 -40.7858 207 -40.7997 208 -40.7997 209 -39.4105 210 -39.4105 211 -42.5869 212 -42.5869 213 -40.6556 214 -40.6556 215 -41.0734 216 -41.0734 217 -39.5253 218 -39.5253 219 -42.4158 220 -42.4158 221 -42.0726 222 -42.0726 223 -40.8894 224 -40.8894 225 -41.1293 226 -41.1293 227 -41.5043 228 -41.5043 229 -41.8286 230 -41.8286 231 -39.7753 232 -39.7753 233 -41.4457 234 -41.4457 235 -41.1097 236 -41.1097 237 -42.0974 238 -42.0974 239 -41.4630 240 -41.4630 241 -40.9250 242 -40.9250 243 -41.3472 244 -41.3472 245 -41.8633 246 -41.8633 247 -40.1642 248 -40.1642 249 -40.3628 250 -40.3628 251 -41.4475 252 -41.4475 253 -42.3956 254 -42.3956 255 -41.2562 256 -41.2562 257 -42.3875 258 -42.3875 259 -40.9698 260 -40.9698 E-fermi : -1.7433 XC(G=0): -5.0594 alpha+bet : -4.2727 Fermi energy: -1.7433156492 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2200 2.00000 2 -32.2200 2.00000 3 -31.9166 2.00000 4 -31.9166 2.00000 5 -31.2422 2.00000 6 -31.2422 2.00000 7 -30.7625 2.00000 8 -30.7625 2.00000 9 -30.7214 2.00000 10 -30.7214 2.00000 11 -30.4082 2.00000 12 -30.4082 2.00000 13 -29.9699 2.00000 14 -29.9699 2.00000 15 -29.7233 2.00000 16 -29.7233 2.00000 17 -27.3736 2.00000 18 -27.3306 2.00000 19 -26.7002 2.00000 20 -26.6551 2.00000 21 -26.6109 2.00000 22 -26.5695 2.00000 23 -26.5511 2.00000 24 -26.4993 2.00000 25 -25.7569 2.00000 26 -25.6906 2.00000 27 -25.3239 2.00000 28 -25.2513 2.00000 29 -24.8527 2.00000 30 -24.7919 2.00000 31 -24.7210 2.00000 32 -24.6710 2.00000 33 -24.2298 2.00000 34 -24.2061 2.00000 35 -24.0275 2.00000 36 -23.9938 2.00000 37 -23.7484 2.00000 38 -23.6344 2.00000 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8.16798 0.68845 16.79137 0.014554 0.006973 0.011771 3.54297 19.07845 16.79137 -0.014554 -0.006973 0.011771 2.74430 9.07209 20.27078 0.007646 -0.009517 0.029837 8.96665 10.69480 20.27078 -0.007646 0.009517 0.029837 9.20646 10.54870 8.64599 -0.009399 -0.017256 -0.003988 2.50449 9.21820 8.64599 0.009399 0.017256 -0.003988 8.29458 19.16822 8.87806 -0.004075 0.000355 0.005401 3.41637 0.59867 8.87806 0.004075 -0.000355 0.005401 3.05233 0.86810 20.31984 -0.000070 0.005538 -0.004179 8.65862 18.89880 20.31984 0.000070 -0.005538 -0.004179 7.30038 9.27216 16.72202 0.022689 0.029238 0.003169 4.41057 10.49474 16.72202 -0.022689 -0.029238 0.003169 4.30236 10.31363 12.29858 -0.003130 0.007247 0.020499 7.40859 9.45327 12.29858 0.003130 -0.007247 0.020499 5.22461 16.01487 9.43260 -0.007092 0.020676 -0.000442 6.48635 3.75203 9.43260 0.007092 -0.020676 -0.000442 6.67183 3.68444 19.80657 -0.011168 -0.017860 -0.013283 5.03912 16.08245 19.80657 0.011168 0.017860 -0.013283 4.17667 6.03988 17.53973 -0.006951 -0.011603 -0.005531 7.53428 13.72701 17.53973 0.006951 0.011603 -0.005531 7.84378 13.73864 11.57395 -0.007427 0.012969 -0.015794 3.86717 6.02826 11.57395 0.007427 -0.012969 -0.015794 8.51356 6.83190 6.75742 -0.004301 0.003741 0.006318 3.19739 12.93500 6.75742 0.004301 -0.003741 0.006318 9.79777 16.74473 14.29621 -0.008228 0.011153 0.002417 1.91318 3.02217 14.29621 0.008228 -0.011153 0.002417 3.98869 18.09049 6.23665 0.001839 -0.005549 -0.004205 7.72226 1.67641 6.23665 -0.001839 0.005549 -0.004205 3.14777 8.12630 14.47311 0.002157 0.001839 -0.010656 8.56319 11.64060 14.47311 -0.002157 -0.001839 -0.010656 4.60966 19.52995 6.40953 -0.017201 0.003232 -0.021800 7.10129 0.23694 6.40953 0.017201 -0.003232 -0.021800 3.54737 9.40546 15.27414 0.003889 -0.001885 0.011551 8.16358 10.36143 15.27414 -0.003889 0.001885 0.011551 7.95676 8.35830 6.40632 0.007924 0.008955 0.007016 3.75420 11.40859 6.40632 -0.007924 -0.008955 0.007016 9.21039 18.26625 14.48715 0.005197 0.002978 0.000023 2.50056 1.50065 14.48715 -0.005197 -0.002978 0.000023 8.34650 9.76359 6.98264 -0.002703 -0.013802 -0.003256 3.36445 10.00330 6.98264 0.002703 0.013802 -0.003256 9.43196 19.55897 15.37849 -0.002712 0.014745 0.003718 2.27899 0.20793 15.37849 0.002712 -0.014745 0.003718 8.72720 14.67294 8.87931 -0.000446 0.008045 -0.001478 2.98375 5.09396 8.87931 0.000446 -0.008045 -0.001478 3.32399 4.92889 20.26868 0.015422 -0.015077 0.010468 8.38697 14.83801 20.26868 -0.015422 0.015077 0.010468 7.73605 4.77225 16.89392 -0.006296 0.002604 0.007556 3.97491 14.99465 16.89392 0.006296 -0.002604 0.007556 4.34059 14.81287 11.99462 -0.000317 0.004654 -0.009976 7.37036 4.95403 11.99462 0.000317 -0.004654 -0.009976 8.03302 16.03890 8.51444 -0.000595 0.002954 0.001302 3.67793 3.72800 8.51444 0.000595 -0.002954 0.001302 4.50247 3.95214 20.73256 -0.003644 0.005952 -0.011346 7.20848 15.81475 20.73256 0.003644 -0.005952 -0.011346 6.85912 6.03628 16.51769 0.001313 0.003183 0.001995 4.85183 13.73061 16.51769 -0.001313 -0.003183 0.001995 5.11477 13.53890 12.53318 0.015182 -0.008090 0.008068 6.59618 6.22800 12.53318 -0.015182 0.008090 0.008068 3.42081 18.25329 12.47406 0.002903 0.002141 0.012414 8.29014 1.51360 12.47406 -0.002903 -0.002141 0.012414 9.06633 0.86519 17.19181 0.006896 -0.009747 0.006199 2.64462 18.90171 17.19181 -0.006896 0.009747 0.006199 2.31124 8.18024 20.33921 -0.029925 -0.019224 -0.016141 9.39971 11.58666 20.33921 0.029925 0.019224 -0.016141 10.10327 10.71009 9.02470 0.008724 0.003906 -0.002853 1.60768 9.05681 9.02470 -0.008724 -0.003906 -0.002853 4.07549 19.54760 13.16141 0.000160 -0.014248 0.003183 7.63547 0.21930 13.16141 -0.000160 0.014248 0.003183 7.93625 1.59797 16.49000 -0.007450 0.017049 -0.001869 3.77470 18.16892 16.49000 0.007450 -0.017049 -0.001869 3.58523 8.93903 20.78021 0.015319 0.019179 0.002219 8.12572 10.82786 20.78021 -0.015319 -0.019179 0.002219 8.97860 11.45413 8.32104 -0.016041 0.009047 0.005162 2.73235 8.31277 8.32104 0.016041 -0.009047 0.005162 7.41496 18.87178 9.20071 0.014530 0.001621 -0.002202 4.29599 0.89511 9.20071 -0.014530 -0.001621 -0.002202 3.66805 1.61651 20.24260 0.012073 0.010964 -0.010728 8.04290 18.15039 20.24260 -0.012073 -0.010964 -0.010728 6.43274 8.95676 17.07921 -0.004399 -0.015105 -0.000725 5.27821 10.81014 17.07921 0.004399 0.015105 -0.000725 4.66227 11.12510 12.71742 0.024121 0.029444 -0.006441 7.04868 8.64180 12.71742 -0.024121 -0.029444 -0.006441 8.54676 18.47572 8.21984 -0.007048 0.002101 0.001707 3.16419 1.29118 8.21984 0.007048 -0.002101 0.001707 2.20432 1.21207 20.74165 0.001929 -0.006674 -0.006303 9.50663 18.55483 20.74165 -0.001929 0.006674 -0.006303 7.69918 8.50059 16.27120 -0.008157 -0.004412 -0.000688 4.01178 11.26630 16.27120 0.008157 0.004412 -0.000688 3.87634 9.82511 13.05544 -0.009411 -0.020907 0.004721 7.83461 9.94179 13.05544 0.009411 0.020907 0.004721 4.87950 16.05430 8.51071 0.007552 -0.009805 0.002971 6.83145 3.71260 8.51071 -0.007552 0.009805 0.002971 7.28738 4.08462 20.44079 0.016583 0.011501 0.001792 4.42357 15.68227 20.44079 -0.016583 -0.011501 0.001792 3.94121 6.04028 16.58643 -0.004049 0.006817 0.007101 7.76974 13.72662 16.58643 0.004049 -0.006817 0.007101 7.89939 13.83467 12.56585 0.008552 -0.005016 0.004620 3.81156 5.93222 12.56585 -0.008552 0.005016 0.004620 5.16103 16.92943 9.79632 0.004312 -0.018798 -0.001345 6.54992 2.83747 9.79632 -0.004312 0.018798 -0.001345 7.10018 2.79553 19.60939 -0.010522 0.005360 -0.014800 4.61077 16.97136 19.60939 0.010522 -0.005360 -0.014800 4.26875 6.99057 17.82176 -0.004249 0.009639 -0.005038 7.44220 12.77633 17.82176 0.004249 -0.009639 -0.005038 8.25452 12.85793 11.38380 0.003088 -0.002806 0.006088 3.45643 6.90896 11.38380 -0.003088 0.002806 0.006088 8.20955 5.93052 6.48113 0.011995 -0.002052 0.000259 3.50140 13.83638 6.48113 -0.011995 0.002052 0.000259 9.28694 15.93930 14.56024 -0.003444 0.009793 0.000324 2.42401 3.82760 14.56024 0.003444 -0.009793 0.000324 9.49867 6.78920 6.84497 -0.003508 -0.005567 -0.000551 2.21228 12.97770 6.84497 0.003508 0.005567 -0.000551 10.67522 16.67294 14.75981 0.015001 0.010341 0.006594 1.03574 3.09396 14.75981 -0.015001 -0.010341 0.006594 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.029505 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1980046751 eV energy without entropy= -1372.1980046751 energy(sigma->0) = -1372.19800468 d Force = 0.5116891E-03[ 0.347E-04, 0.989E-03] d Energy = 0.5046340E-03 0.706E-05 d Force = 0.8609632E+00[ 0.861E+00, 0.861E+00] d Ewald = 0.8609649E+00-0.167E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.2452095E-03 (-0.2071074E-01) number of electron 1120.0000001 magnetization augmentation part 70.0364451 magnetization free energy = -0.135031454446E+04 energy without entropy= -0.135031454446E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4468924E-03 (-0.4918872E-03) number of electron 1120.0000001 magnetization augmentation part 70.0364276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9687 0.9687 free energy = -0.135031499135E+04 energy without entropy= -0.135031499135E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2846209E-04 (-0.9793025E-05) number of electron 1120.0000001 magnetization augmentation part 70.0364573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5252 1.0313 2.0191 free energy = -0.135031496289E+04 energy without entropy= -0.135031496289E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4325717E-05 (-0.8494264E-05) number of electron 1120.0000001 magnetization augmentation part 70.0364573 magnetization free energy = -0.135031495856E+04 energy without entropy= -0.135031495856E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5018 2 -39.5018 3 -38.0451 4 -38.0451 5 -39.1802 6 -39.1802 7 -37.6735 8 -37.6735 9 -37.9871 10 -37.9871 11 -37.2463 12 -37.2463 13 -36.9917 14 -36.9917 15 -38.5121 16 -38.5121 17 -41.7763 18 -43.7982 19 -43.3726 20 -41.9092 21 -42.3265 22 -42.3265 23 -41.1437 24 -41.1437 25 -42.1643 26 -42.1643 27 -41.1130 28 -41.1130 29 -40.9297 30 -40.9297 31 -42.6306 32 -42.6306 33 -98.1759 34 -98.1759 35 -97.3223 36 -97.3223 37 -96.4811 38 -96.4811 39 -98.9189 40 -98.9189 41 -98.2857 42 -98.2857 43 -96.3392 44 -96.3392 45 -96.9181 46 -96.9181 47 -98.1439 48 -98.1439 49 -97.1263 50 -97.1263 51 -96.3808 52 -96.3808 53 -96.6108 54 -96.6108 55 -95.9606 56 -95.9606 57 -95.9005 58 -95.9005 59 -95.7740 60 -95.7740 61 -94.3980 62 -94.3980 63 -97.2731 64 -97.2731 65 -77.7802 66 -77.7802 67 -76.1946 68 -76.1946 69 -76.4531 70 -76.4531 71 -77.8984 72 -77.8984 73 -77.8636 74 -77.8636 75 -76.7949 76 -76.7949 77 -76.3638 78 -76.3638 79 -78.3451 80 -78.3451 81 -77.6441 82 -77.6441 83 -76.8339 84 -76.8339 85 -76.1225 86 -76.1225 87 -78.4358 88 -78.4358 89 -77.6470 90 -77.6470 91 -76.9773 92 -76.9773 93 -75.6866 94 -75.6866 95 -78.6874 96 -78.6874 97 -78.1356 98 -78.1356 99 -75.6951 100 -75.6951 101 -76.6878 102 -76.6878 103 -77.6702 104 -77.6702 105 -77.8785 106 -77.8785 107 -76.2044 108 -76.2044 109 -76.5150 110 -76.5150 111 -77.8484 112 -77.8484 113 -77.7845 114 -77.7845 115 -76.9166 116 -76.9166 117 -76.1894 118 -76.1894 119 -78.4846 120 -78.4846 121 -77.6778 122 -77.6778 123 -75.7587 124 -75.7587 125 -76.2777 126 -76.2777 127 -77.4811 128 -77.4811 129 -79.6677 130 -79.6677 131 -78.3667 132 -78.3667 133 -79.3301 134 -79.3301 135 -77.6906 136 -77.6906 137 -78.8137 138 -78.8137 139 -77.0769 140 -77.0769 141 -77.5922 142 -77.5922 143 -77.8671 144 -77.8671 145 -77.3218 146 -77.3218 147 -77.5717 148 -77.5717 149 -76.1125 150 -76.1125 151 -79.0189 152 -79.0189 153 -78.3913 154 -78.3913 155 -76.8516 156 -76.8516 157 -77.7640 158 -77.7640 159 -77.8881 160 -77.8881 161 -78.5197 162 -78.5197 163 -77.3583 164 -77.3583 165 -77.2142 166 -77.2142 167 -78.0606 168 -78.0606 169 -78.8795 170 -78.8795 171 -77.6557 172 -77.6557 173 -42.7175 174 -42.7175 175 -41.7328 176 -41.7328 177 -43.3069 178 -43.3069 179 -41.6109 180 -41.6109 181 -42.2197 182 -42.2197 183 -40.6583 184 -40.6583 185 -42.8695 186 -42.8695 187 -41.0682 188 -41.0682 189 -42.3675 190 -42.3675 191 -39.5306 192 -39.5306 193 -40.7694 194 -40.7694 195 -40.8785 196 -40.8785 197 -42.0683 198 -42.0683 199 -41.1625 200 -41.1625 201 -41.3405 202 -41.3405 203 -41.1970 204 -41.1970 205 -40.7859 206 -40.7859 207 -40.7995 208 -40.7995 209 -39.4055 210 -39.4055 211 -42.5901 212 -42.5901 213 -40.6559 214 -40.6559 215 -41.0712 216 -41.0712 217 -39.5219 218 -39.5219 219 -42.4189 220 -42.4189 221 -42.0730 222 -42.0730 223 -40.8893 224 -40.8893 225 -41.1314 226 -41.1314 227 -41.5008 228 -41.5008 229 -41.8287 230 -41.8287 231 -39.7772 232 -39.7772 233 -41.4470 234 -41.4470 235 -41.1086 236 -41.1086 237 -42.0959 238 -42.0959 239 -41.4604 240 -41.4604 241 -40.9225 242 -40.9225 243 -41.3483 244 -41.3483 245 -41.8635 246 -41.8635 247 -40.1668 248 -40.1668 249 -40.3609 250 -40.3609 251 -41.4491 252 -41.4491 253 -42.3976 254 -42.3976 255 -41.2580 256 -41.2580 257 -42.3882 258 -42.3882 259 -40.9691 260 -40.9691 E-fermi : -1.6252 XC(G=0): -5.0644 alpha+bet : -4.2727 Fermi energy: -1.6251614995 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2203 2.00000 2 -32.2203 2.00000 3 -31.9165 2.00000 4 -31.9165 2.00000 5 -31.2421 2.00000 6 -31.2420 2.00000 7 -30.7621 2.00000 8 -30.7621 2.00000 9 -30.7215 2.00000 10 -30.7215 2.00000 11 -30.4080 2.00000 12 -30.4080 2.00000 13 -29.9700 2.00000 14 -29.9700 2.00000 15 -29.7237 2.00000 16 -29.7237 2.00000 17 -27.3732 2.00000 18 -27.3301 2.00000 19 -26.6993 2.00000 20 -26.6542 2.00000 21 -26.6123 2.00000 22 -26.5716 2.00000 23 -26.5525 2.00000 24 -26.5012 2.00000 25 -25.7582 2.00000 26 -25.6919 2.00000 27 -25.3231 2.00000 28 -25.2506 2.00000 29 -24.8515 2.00000 30 -24.7908 2.00000 31 -24.7206 2.00000 32 -24.6706 2.00000 33 -24.2287 2.00000 34 -24.2050 2.00000 35 -24.0297 2.00000 36 -23.9960 2.00000 37 -23.7508 2.00000 38 -23.6373 2.00000 39 -23.4535 2.00000 40 -23.4516 2.00000 41 -23.3870 2.00000 42 -23.3773 2.00000 43 -23.2513 2.00000 44 -23.2176 2.00000 45 -23.1895 2.00000 46 -23.1748 2.00000 47 -23.1618 2.00000 48 -23.1232 2.00000 49 -23.1092 2.00000 50 -23.0464 2.00000 51 -23.0447 2.00000 52 -23.0406 2.00000 53 -23.0233 2.00000 54 -23.0103 2.00000 55 -22.7771 2.00000 56 -22.7738 2.00000 57 -22.5839 2.00000 58 -22.5624 2.00000 59 -22.5535 2.00000 60 -22.5365 2.00000 61 -22.5306 2.00000 62 -22.5028 2.00000 63 -22.5015 2.00000 64 -22.4970 2.00000 65 -22.4745 2.00000 66 -22.4437 2.00000 67 -22.4430 2.00000 68 -22.4178 2.00000 69 -22.4144 2.00000 70 -22.3862 2.00000 71 -22.3798 2.00000 72 -22.3789 2.00000 73 -22.3552 2.00000 74 -22.3506 2.00000 75 -22.3441 2.00000 76 -22.3283 2.00000 77 -22.3101 2.00000 78 -22.3095 2.00000 79 -22.2901 2.00000 80 -22.2841 2.00000 81 -22.2798 2.00000 82 -22.2428 2.00000 83 -22.2426 2.00000 84 -22.2353 2.00000 85 -22.2251 2.00000 86 -22.2096 2.00000 87 -22.1002 2.00000 88 -22.0656 2.00000 89 -22.0480 2.00000 90 -22.0471 2.00000 91 -21.8793 2.00000 92 -21.8788 2.00000 93 -21.8552 2.00000 94 -21.8141 2.00000 95 -21.6396 2.00000 96 -21.6350 2.00000 97 -21.6206 2.00000 98 -21.5622 2.00000 99 -21.5209 2.00000 100 -21.4954 2.00000 101 -21.4857 2.00000 102 -21.4798 2.00000 103 -21.4465 2.00000 104 -21.4174 2.00000 105 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19.16861 8.87855 -0.000431 -0.002222 0.002416 3.41673 0.59829 8.87855 0.000431 0.002222 0.002416 3.05279 0.86815 20.31943 0.003153 0.006401 -0.004456 8.65816 18.89875 20.31943 -0.003153 -0.006401 -0.004456 7.30039 9.27237 16.72196 0.018319 0.027310 0.004651 4.41056 10.49453 16.72196 -0.018319 -0.027310 0.004651 4.30240 10.31433 12.29933 -0.000318 0.010141 0.009250 7.40855 9.45256 12.29933 0.000318 -0.010141 0.009250 5.22449 16.01489 9.43241 -0.008139 0.018969 -0.004785 6.48646 3.75201 9.43241 0.008139 -0.018969 -0.004785 6.67171 3.68410 19.80566 -0.003000 -0.008812 -0.000163 5.03924 16.08280 19.80566 0.003000 0.008812 -0.000163 4.17641 6.03975 17.53974 -0.008118 -0.005984 -0.010364 7.53455 13.72714 17.53974 0.008118 0.005984 -0.010364 7.84397 13.73870 11.57371 -0.009289 0.014913 -0.016722 3.86698 6.02820 11.57371 0.009289 -0.014913 -0.016722 8.51376 6.83196 6.75757 -0.004306 0.006987 0.007230 3.19719 12.93494 6.75757 0.004306 -0.006987 0.007230 9.79791 16.74556 14.29665 -0.002267 0.014745 0.001264 1.91305 3.02134 14.29665 0.002267 -0.014745 0.001264 3.98867 18.09073 6.23628 0.001502 0.001082 -0.004391 7.72229 1.67617 6.23628 -0.001502 -0.001082 -0.004391 3.14859 8.12612 14.47198 0.001081 0.003853 -0.009856 8.56236 11.64078 14.47198 -0.001081 -0.003853 -0.009856 4.60943 19.53066 6.40809 -0.014339 0.003962 -0.020985 7.10152 0.23623 6.40809 0.014339 -0.003962 -0.020985 3.54778 9.40484 15.27388 0.005255 0.000078 0.015648 8.16317 10.36206 15.27388 -0.005255 -0.000078 0.015648 7.95670 8.35841 6.40634 0.007497 0.007356 0.006211 3.75425 11.40849 6.40634 -0.007497 -0.007356 0.006211 9.21055 18.26675 14.48816 0.004819 0.007633 -0.000861 2.50040 1.50015 14.48816 -0.004819 -0.007633 -0.000861 8.34615 9.76346 6.98266 0.001630 -0.009739 0.000529 3.36480 10.00344 6.98266 -0.001630 0.009739 0.000529 9.43170 19.56003 15.37911 -0.005173 0.012424 -0.001925 2.27925 0.20686 15.37911 0.005173 -0.012424 -0.001925 8.72704 14.67337 8.87946 0.001445 0.006379 -0.001983 2.98391 5.09352 8.87946 -0.001445 -0.006379 -0.001983 3.32443 4.92794 20.26892 0.006668 -0.005814 0.014160 8.38652 14.83896 20.26892 -0.006668 0.005814 0.014160 7.73629 4.77237 16.89411 -0.014126 0.009396 0.010968 3.97467 14.99453 16.89411 0.014126 -0.009396 0.010968 4.34074 14.81351 11.99492 0.000177 0.002904 -0.009316 7.37021 4.95339 11.99492 -0.000177 -0.002904 -0.009316 8.03299 16.03934 8.51458 -0.000473 0.002413 0.002224 3.67797 3.72756 8.51458 0.000473 -0.002413 0.002224 4.50293 3.95189 20.73264 -0.000121 0.003673 -0.005579 7.20803 15.81501 20.73264 0.000121 -0.003673 -0.005579 6.85908 6.03626 16.51795 -0.001241 0.010185 -0.006232 4.85187 13.73064 16.51795 0.001241 -0.010185 -0.006232 5.11473 13.53912 12.53372 0.014259 -0.004827 0.004903 6.59622 6.22777 12.53372 -0.014259 0.004827 0.004903 3.42038 18.25350 12.47383 0.002425 0.000075 0.012336 8.29057 1.51340 12.47383 -0.002425 -0.000075 0.012336 9.06663 0.86567 17.19212 0.008206 -0.007810 0.006896 2.64433 18.90123 17.19212 -0.008206 0.007810 0.006896 2.31080 8.17996 20.33904 -0.021574 -0.012786 -0.013468 9.40015 11.58693 20.33904 0.021574 0.012786 -0.013468 10.10244 10.70991 9.02440 0.008330 0.004295 -0.003575 1.60851 9.05698 9.02440 -0.008330 -0.004295 -0.003575 4.07566 19.54711 13.16134 0.001144 -0.011758 0.005876 7.63529 0.21979 13.16134 -0.001144 0.011758 0.005876 7.93628 1.59880 16.49020 -0.003317 0.009156 0.001817 3.77467 18.16810 16.49020 0.003317 -0.009156 0.001817 3.58552 8.93906 20.78021 0.016914 0.013543 0.005080 8.12543 10.82784 20.78021 -0.016914 -0.013543 0.005080 8.97715 11.45399 8.32170 -0.015717 0.010620 0.004294 2.73380 8.31291 8.32170 0.015717 -0.010620 0.004294 7.41484 18.87152 9.20107 0.011410 0.001745 -0.000742 4.29611 0.89537 9.20107 -0.011410 -0.001745 -0.000742 3.66810 1.61692 20.24136 0.009075 0.008276 -0.009384 8.04285 18.14998 20.24136 -0.009075 -0.008276 -0.009384 6.43270 8.95668 17.07875 -0.004410 -0.012983 -0.000405 5.27825 10.81022 17.07875 0.004410 0.012983 -0.000405 4.66345 11.12581 12.71761 0.018340 0.019418 -0.006170 7.04750 8.64108 12.71761 -0.018340 -0.019418 -0.006170 8.54676 18.47640 8.22018 -0.006188 0.002101 0.000947 3.16419 1.29050 8.22018 0.006188 -0.002101 0.000947 2.20495 1.21175 20.74166 -0.000276 -0.004671 -0.005588 9.50600 18.55514 20.74166 0.000276 0.004671 -0.005588 7.69911 8.50077 16.27123 -0.004873 -0.005691 -0.003120 4.01185 11.26613 16.27123 0.004873 0.005691 -0.003120 3.87589 9.82586 13.05588 -0.007542 -0.018004 0.008418 7.83506 9.94104 13.05588 0.007542 0.018004 0.008418 4.87981 16.05443 8.51026 0.008603 -0.010431 0.007166 6.83114 3.71247 8.51026 -0.008603 0.010431 0.007166 7.28755 4.08446 20.43992 0.007685 0.005269 -0.007319 4.42340 15.68244 20.43992 -0.007685 -0.005269 -0.007319 3.94054 6.04006 16.58641 -0.002256 0.006386 0.012612 7.77041 13.72684 16.58641 0.002256 -0.006386 0.012612 7.89992 13.83489 12.56549 0.008228 -0.004593 0.007783 3.81103 5.93200 12.56549 -0.008228 0.004593 0.007783 5.16085 16.92943 9.79605 0.004581 -0.017288 -0.000173 6.55010 2.83747 9.79605 -0.004581 0.017288 -0.000173 7.09996 2.79520 19.60874 -0.009171 0.002265 -0.015054 4.61099 16.97169 19.60874 0.009171 -0.002265 -0.015054 4.26819 6.99062 17.82167 -0.004296 0.004142 -0.005649 7.44276 12.77628 17.82167 0.004296 -0.004142 -0.005649 8.25452 12.85802 11.38357 0.004376 -0.005346 0.005458 3.45643 6.90888 11.38357 -0.004376 0.005346 0.005458 8.20974 5.93064 6.48153 0.009837 -0.006010 -0.001493 3.50121 13.83626 6.48153 -0.009837 0.006010 -0.001493 9.28710 15.94028 14.56054 -0.006158 0.004291 0.002385 2.42386 3.82662 14.56054 0.006158 -0.004291 0.002385 9.49883 6.78908 6.84512 -0.002026 -0.004834 -0.000044 2.21212 12.97782 6.84512 0.002026 0.004834 -0.000044 10.67551 16.67364 14.76008 0.012144 0.009668 0.005588 1.03545 3.09326 14.76008 -0.012144 -0.009668 0.005588 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.042067 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1991500258 eV energy without entropy= -1372.1991500258 energy(sigma->0) = -1372.19915003 d Force = 0.1095706E-02[ 0.853E-03, 0.134E-02] d Energy = 0.1145351E-02-0.496E-04 d Force = 0.9963610E+00[ 0.997E+00, 0.996E+00] d Ewald = 0.9963607E+00 0.306E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001145 1 .order -0.001096 -0.001338 -0.000853 (g-gl).g = 0.484E-02 g.g = 0.512E-02 gl.gl = 0.797E-02 g(Force) = 0.512E-02 g(Stress)= 0.000E+00 ortho = 0.149E-03 gamma = 0.60748 trial = 0.25688 opt step = 0.46964 (harmonic = 0.70836) maximal distance =0.00266466 next E = -1372.199531 (d E = -0.00153) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.3457238E-04 (-0.1430443E-01) number of electron 1120.0000001 magnetization augmentation part 70.0365668 magnetization free energy = -0.135031492832E+04 energy without entropy= -0.135031492832E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3072271E-03 (-0.3447051E-03) number of electron 1120.0000001 magnetization augmentation part 70.0365485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9760 0.9760 free energy = -0.135031523554E+04 energy without entropy= -0.135031523554E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2075327E-04 (-0.7108568E-05) number of electron 1120.0000001 magnetization augmentation part 70.0365882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5264 1.0206 2.0323 free energy = -0.135031521479E+04 energy without entropy= -0.135031521479E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3145993E-05 (-0.6613448E-05) number of electron 1120.0000001 magnetization augmentation part 70.0365882 magnetization free energy = -0.135031521165E+04 energy without entropy= -0.135031521165E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5020 2 -39.5020 3 -38.0448 4 -38.0448 5 -39.1799 6 -39.1799 7 -37.6735 8 -37.6735 9 -37.9871 10 -37.9871 11 -37.2469 12 -37.2469 13 -36.9928 14 -36.9928 15 -38.5121 16 -38.5121 17 -41.7757 18 -43.7985 19 -43.3707 20 -41.9091 21 -42.3261 22 -42.3261 23 -41.1440 24 -41.1440 25 -42.1647 26 -42.1647 27 -41.1135 28 -41.1135 29 -40.9303 30 -40.9303 31 -42.6331 32 -42.6331 33 -98.1753 34 -98.1753 35 -97.3219 36 -97.3219 37 -96.4807 38 -96.4807 39 -98.9207 40 -98.9207 41 -98.2855 42 -98.2855 43 -96.3401 44 -96.3401 45 -96.9186 46 -96.9186 47 -98.1433 48 -98.1433 49 -97.1261 50 -97.1261 51 -96.3803 52 -96.3803 53 -96.6105 54 -96.6105 55 -95.9609 56 -95.9609 57 -95.9007 58 -95.9007 59 -95.7752 60 -95.7752 61 -94.3970 62 -94.3970 63 -97.2728 64 -97.2728 65 -77.7816 66 -77.7816 67 -76.1950 68 -76.1950 69 -76.4541 70 -76.4541 71 -77.9002 72 -77.9002 73 -77.8635 74 -77.8635 75 -76.7975 76 -76.7975 77 -76.3653 78 -76.3653 79 -78.3463 80 -78.3463 81 -77.6434 82 -77.6434 83 -76.8336 84 -76.8336 85 -76.1235 86 -76.1235 87 -78.4407 88 -78.4407 89 -77.6475 90 -77.6475 91 -76.9754 92 -76.9754 93 -75.6828 94 -75.6828 95 -78.6887 96 -78.6887 97 -78.1334 98 -78.1334 99 -75.6936 100 -75.6936 101 -76.6860 102 -76.6860 103 -77.6690 104 -77.6690 105 -77.8796 106 -77.8796 107 -76.2046 108 -76.2046 109 -76.5151 110 -76.5151 111 -77.8490 112 -77.8490 113 -77.7835 114 -77.7835 115 -76.9157 116 -76.9157 117 -76.1891 118 -76.1891 119 -78.4837 120 -78.4837 121 -77.6767 122 -77.6767 123 -75.7625 124 -75.7625 125 -76.2800 126 -76.2800 127 -77.4787 128 -77.4787 129 -79.6671 130 -79.6671 131 -78.3670 132 -78.3670 133 -79.3317 134 -79.3317 135 -77.6890 136 -77.6890 137 -78.8136 138 -78.8136 139 -77.0789 140 -77.0789 141 -77.5925 142 -77.5925 143 -77.8661 144 -77.8661 145 -77.3217 146 -77.3217 147 -77.5714 148 -77.5714 149 -76.1087 150 -76.1087 151 -79.0222 152 -79.0222 153 -78.3914 154 -78.3914 155 -76.8523 156 -76.8523 157 -77.7661 158 -77.7661 159 -77.8866 160 -77.8866 161 -78.5194 162 -78.5194 163 -77.3599 164 -77.3599 165 -77.2137 166 -77.2137 167 -78.0610 168 -78.0610 169 -78.8802 170 -78.8802 171 -77.6557 172 -77.6557 173 -42.7155 174 -42.7155 175 -41.7328 176 -41.7328 177 -43.3072 178 -43.3072 179 -41.6124 180 -41.6124 181 -42.2215 182 -42.2215 183 -40.6557 184 -40.6557 185 -42.8723 186 -42.8723 187 -41.0657 188 -41.0657 189 -42.3679 190 -42.3679 191 -39.5361 192 -39.5361 193 -40.7672 194 -40.7672 195 -40.8777 196 -40.8777 197 -42.0680 198 -42.0680 199 -41.1653 200 -41.1653 201 -41.3432 202 -41.3432 203 -41.1954 204 -41.1954 205 -40.7862 206 -40.7862 207 -40.7993 208 -40.7993 209 -39.4012 210 -39.4012 211 -42.5932 212 -42.5932 213 -40.6562 214 -40.6562 215 -41.0694 216 -41.0694 217 -39.5189 218 -39.5189 219 -42.4220 220 -42.4220 221 -42.0734 222 -42.0734 223 -40.8891 224 -40.8891 225 -41.1338 226 -41.1338 227 -41.4981 228 -41.4981 229 -41.8287 230 -41.8287 231 -39.7784 232 -39.7784 233 -41.4489 234 -41.4489 235 -41.1076 236 -41.1076 237 -42.0947 238 -42.0947 239 -41.4589 240 -41.4589 241 -40.9208 242 -40.9208 243 -41.3492 244 -41.3492 245 -41.8637 246 -41.8637 247 -40.1694 248 -40.1694 249 -40.3597 250 -40.3597 251 -41.4506 252 -41.4506 253 -42.3993 254 -42.3993 255 -41.2596 256 -41.2596 257 -42.3890 258 -42.3890 259 -40.9686 260 -40.9686 E-fermi : -1.6279 XC(G=0): -5.0674 alpha+bet : -4.2727 Fermi energy: -1.6279298563 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2206 2.00000 2 -32.2206 2.00000 3 -31.9161 2.00000 4 -31.9161 2.00000 5 -31.2420 2.00000 6 -31.2420 2.00000 7 -30.7618 2.00000 8 -30.7618 2.00000 9 -30.7215 2.00000 10 -30.7215 2.00000 11 -30.4079 2.00000 12 -30.4079 2.00000 13 -29.9706 2.00000 14 -29.9706 2.00000 15 -29.7247 2.00000 16 -29.7247 2.00000 17 -27.3733 2.00000 18 -27.3302 2.00000 19 -26.6985 2.00000 20 -26.6534 2.00000 21 -26.6135 2.00000 22 -26.5735 2.00000 23 -26.5537 2.00000 24 -26.5031 2.00000 25 -25.7594 2.00000 26 -25.6931 2.00000 27 -25.3229 2.00000 28 -25.2504 2.00000 29 -24.8508 2.00000 30 -24.7900 2.00000 31 -24.7203 2.00000 32 -24.6704 2.00000 33 -24.2278 2.00000 34 -24.2040 2.00000 35 -24.0320 2.00000 36 -23.9984 2.00000 37 -23.7536 2.00000 38 -23.6405 2.00000 39 -23.4535 2.00000 40 -23.4516 2.00000 41 -23.3885 2.00000 42 -23.3787 2.00000 43 -23.2505 2.00000 44 -23.2166 2.00000 45 -23.1901 2.00000 46 -23.1762 2.00000 47 -23.1616 2.00000 48 -23.1254 2.00000 49 -23.1110 2.00000 50 -23.0479 2.00000 51 -23.0444 2.00000 52 -23.0409 2.00000 53 -23.0237 2.00000 54 -23.0107 2.00000 55 -22.7780 2.00000 56 -22.7747 2.00000 57 -22.5830 2.00000 58 -22.5623 2.00000 59 -22.5535 2.00000 60 -22.5365 2.00000 61 -22.5299 2.00000 62 -22.5021 2.00000 63 -22.5011 2.00000 64 -22.4960 2.00000 65 -22.4735 2.00000 66 -22.4438 2.00000 67 -22.4421 2.00000 68 -22.4186 2.00000 69 -22.4154 2.00000 70 -22.3840 2.00000 71 -22.3803 2.00000 72 -22.3778 2.00000 73 -22.3549 2.00000 74 -22.3526 2.00000 75 -22.3450 2.00000 76 -22.3298 2.00000 77 -22.3096 2.00000 78 -22.3095 2.00000 79 -22.2890 2.00000 80 -22.2845 2.00000 81 -22.2805 2.00000 82 -22.2430 2.00000 83 -22.2428 2.00000 84 -22.2378 2.00000 85 -22.2245 2.00000 86 -22.2091 2.00000 87 -22.0998 2.00000 88 -22.0650 2.00000 89 -22.0490 2.00000 90 -22.0480 2.00000 91 -21.8782 2.00000 92 -21.8777 2.00000 93 -21.8549 2.00000 94 -21.8138 2.00000 95 -21.6427 2.00000 96 -21.6380 2.00000 97 -21.6223 2.00000 98 -21.5629 2.00000 99 -21.5246 2.00000 100 -21.4972 2.00000 101 -21.4849 2.00000 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9.21850 8.64620 0.004202 0.019802 -0.003144 8.29393 19.16893 8.87896 0.001347 -0.003289 0.001542 3.41702 0.59797 8.87896 -0.001347 0.003289 0.001542 3.05318 0.86819 20.31909 0.006931 0.007626 -0.005862 8.65777 18.89871 20.31909 -0.006931 -0.007626 -0.005862 7.30039 9.27255 16.72190 0.014747 0.026008 0.005373 4.41056 10.49435 16.72190 -0.014747 -0.026008 0.005373 4.30243 10.31492 12.29995 0.001523 0.014510 0.000628 7.40852 9.45198 12.29995 -0.001523 -0.014510 0.000628 5.22440 16.01491 9.43226 -0.009257 0.017658 -0.008880 6.48655 3.75199 9.43226 0.009257 -0.017658 -0.008880 6.67161 3.68381 19.80491 0.004230 -0.000723 0.009203 5.03935 16.08309 19.80491 -0.004230 0.000723 0.009203 4.17619 6.03965 17.53975 -0.009431 -0.001846 -0.014061 7.53477 13.72725 17.53975 0.009431 0.001846 -0.014061 7.84413 13.73875 11.57351 -0.010603 0.016773 -0.018121 3.86682 6.02815 11.57351 0.010603 -0.016773 -0.018121 8.51393 6.83201 6.75769 -0.003911 0.009964 0.008794 3.19702 12.93488 6.75769 0.003911 -0.009964 0.008794 9.79802 16.74625 14.29701 0.002019 0.019428 0.000323 1.91293 3.02064 14.29701 -0.002019 -0.019428 0.000323 3.98864 18.09092 6.23598 0.001125 0.006638 -0.004647 7.72231 1.67597 6.23598 -0.001125 -0.006638 -0.004647 3.14927 8.12598 14.47105 0.000264 0.005581 -0.009412 8.56168 11.64092 14.47105 -0.000264 -0.005581 -0.009412 4.60924 19.53125 6.40689 -0.012139 0.004588 -0.020476 7.10171 0.23564 6.40689 0.012139 -0.004588 -0.020476 3.54812 9.40432 15.27367 0.006505 0.001778 0.018834 8.16283 10.36257 15.27367 -0.006505 -0.001778 0.018834 7.95666 8.35849 6.40636 0.007174 0.005919 0.005484 3.75429 11.40841 6.40636 -0.007174 -0.005919 0.005484 9.21069 18.26717 14.48899 0.004509 0.011495 -0.001621 2.50026 1.49973 14.48899 -0.004509 -0.011495 -0.001621 8.34586 9.76334 6.98268 0.005286 -0.006304 0.003671 3.36509 10.00356 6.98268 -0.005286 0.006304 0.003671 9.43148 19.56092 15.37963 -0.007209 0.010536 -0.006600 2.27947 0.20598 15.37963 0.007209 -0.010536 -0.006600 8.72691 14.67373 8.87959 0.003027 0.005120 -0.002413 2.98404 5.09317 8.87959 -0.003027 -0.005120 -0.002413 3.32480 4.92714 20.26911 -0.000698 0.001685 0.017165 8.38615 14.83975 20.26911 0.000698 -0.001685 0.017165 7.73649 4.77247 16.89426 -0.020555 0.014866 0.013635 3.97447 14.99443 16.89426 0.020555 -0.014866 0.013635 4.34087 14.81404 11.99517 0.000709 0.001361 -0.008825 7.37008 4.95286 11.99517 -0.000709 -0.001361 -0.008825 8.03295 16.03970 8.51469 -0.000465 0.001945 0.003000 3.67800 3.72720 8.51469 0.000465 -0.001945 0.003000 4.50330 3.95167 20.73270 0.002652 0.001732 -0.000932 7.20765 15.81522 20.73270 -0.002652 -0.001732 -0.000932 6.85905 6.03625 16.51817 -0.003428 0.015999 -0.013169 4.85190 13.73065 16.51817 0.003428 -0.015999 -0.013169 5.11469 13.53931 12.53417 0.013547 -0.001959 0.002305 6.59626 6.22759 12.53417 -0.013547 0.001959 0.002305 3.42003 18.25367 12.47364 0.002025 -0.001924 0.012392 8.29093 1.51323 12.47364 -0.002025 0.001924 0.012392 9.06687 0.86606 17.19237 0.009247 -0.006167 0.007501 2.64408 18.90083 17.19237 -0.009247 0.006167 0.007501 2.31043 8.17973 20.33890 -0.014725 -0.007609 -0.011052 9.40052 11.58716 20.33890 0.014725 0.007609 -0.011052 10.10176 10.70977 9.02416 0.007611 0.004562 -0.004225 1.60920 9.05713 9.02416 -0.007611 -0.004562 -0.004225 4.07580 19.54671 13.16128 0.001954 -0.009523 0.008290 7.63515 0.22019 13.16128 -0.001954 0.009523 0.008290 7.93630 1.59948 16.49036 0.000038 0.002825 0.004888 3.77465 18.16742 16.49036 -0.000038 -0.002825 0.004888 3.58576 8.93909 20.78020 0.018391 0.008842 0.007627 8.12519 10.82781 20.78020 -0.018391 -0.008842 0.007627 8.97594 11.45387 8.32226 -0.015556 0.011735 0.003638 2.73501 8.31303 8.32226 0.015556 -0.011735 0.003638 7.41475 18.87131 9.20137 0.008873 0.001926 0.000488 4.29621 0.89559 9.20137 -0.008873 -0.001926 0.000488 3.66814 1.61726 20.24033 0.006600 0.006031 -0.008268 8.04281 18.14964 20.24033 -0.006600 -0.006031 -0.008268 6.43266 8.95661 17.07837 -0.004281 -0.011179 -0.000170 5.27829 10.81029 17.07837 0.004281 0.011179 -0.000170 4.66443 11.12641 12.71776 0.013574 0.011226 -0.005865 7.04653 8.64049 12.71776 -0.013574 -0.011226 -0.005865 8.54677 18.47696 8.22047 -0.005506 0.002056 0.000205 3.16419 1.28994 8.22047 0.005506 -0.002056 0.000205 2.20548 1.21150 20.74167 -0.002057 -0.003064 -0.004999 9.50547 18.55540 20.74167 0.002057 0.003064 -0.004999 7.69905 8.50091 16.27126 -0.002039 -0.006658 -0.005305 4.01190 11.26599 16.27126 0.002039 0.006658 -0.005305 3.87552 9.82648 13.05626 -0.006112 -0.015523 0.011619 7.83544 9.94042 13.05626 0.006112 0.015523 0.011619 4.88006 16.05453 8.50988 0.009533 -0.010856 0.010489 6.83089 3.71237 8.50988 -0.009533 0.010856 0.010489 7.28769 4.08432 20.43920 0.000315 0.000047 -0.014884 4.42326 15.68257 20.43920 -0.000315 -0.000047 -0.014884 3.93998 6.03988 16.58639 -0.000770 0.005897 0.016894 7.77097 13.72701 16.58639 0.000770 -0.005897 0.016894 7.90036 13.83507 12.56519 0.007921 -0.004270 0.010569 3.81060 5.93182 12.56519 -0.007921 0.004270 0.010569 5.16070 16.92943 9.79582 0.004813 -0.016014 0.000772 6.55025 2.83747 9.79582 -0.004813 0.016014 0.000772 7.09977 2.79493 19.60819 -0.008171 -0.000354 -0.015360 4.61118 16.97196 19.60819 0.008171 0.000354 -0.015360 4.26773 6.99066 17.82160 -0.004430 -0.000337 -0.006085 7.44323 12.77624 17.82160 0.004430 0.000337 -0.006085 8.25452 12.85808 11.38337 0.005481 -0.007338 0.004879 3.45643 6.90881 11.38337 -0.005481 0.007338 0.004879 8.20990 5.93074 6.48187 0.008027 -0.009326 -0.002895 3.50106 13.83615 6.48187 -0.008027 0.009326 -0.002895 9.28723 15.94109 14.56078 -0.008676 -0.000252 0.004087 2.42373 3.82581 14.56078 0.008676 0.000252 0.004087 9.49896 6.78898 6.84524 -0.000932 -0.004333 0.000435 2.21199 12.97792 6.84524 0.000932 0.004333 0.000435 10.67575 16.67422 14.76030 0.009560 0.009327 0.004502 1.03521 3.09267 14.76030 -0.009560 -0.009327 0.004502 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.046813 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1998045986 eV energy without entropy= -1372.1998045986 energy(sigma->0) = -1372.19980460 d Force = 0.5807812E-03[ 0.455E-03, 0.707E-03] d Energy = 0.6545727E-03-0.738E-04 d Force = 0.8263015E+00[ 0.827E+00, 0.826E+00] d Ewald = 0.8263010E+00 0.513E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1417796E-02 (-0.5701886E-01) number of electron 1120.0000000 magnetization augmentation part 70.0368186 magnetization free energy = -0.135031379700E+04 energy without entropy= -0.135031379700E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1219801E-02 (-0.1357237E-02) number of electron 1120.0000000 magnetization augmentation part 70.0368000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9699 0.9699 free energy = -0.135031501680E+04 energy without entropy= -0.135031501680E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.8241521E-04 (-0.2867016E-04) number of electron 1120.0000000 magnetization augmentation part 70.0368469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5243 1.0273 2.0213 free energy = -0.135031493438E+04 energy without entropy= -0.135031493438E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1974117E-04 (-0.2622694E-04) number of electron 1120.0000000 magnetization augmentation part 70.0368452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 2.2072 0.9211 0.9211 free energy = -0.135031491464E+04 energy without entropy= -0.135031491464E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1294931E-05 (-0.4682341E-05) number of electron 1120.0000000 magnetization augmentation part 70.0368452 magnetization free energy = -0.135031491335E+04 energy without entropy= -0.135031491335E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5025 2 -39.5025 3 -38.0443 4 -38.0443 5 -39.1792 6 -39.1792 7 -37.6735 8 -37.6735 9 -37.9872 10 -37.9872 11 -37.2481 12 -37.2481 13 -36.9951 14 -36.9951 15 -38.5120 16 -38.5120 17 -41.7746 18 -43.7990 19 -43.3671 20 -41.9091 21 -42.3255 22 -42.3255 23 -41.1447 24 -41.1447 25 -42.1657 26 -42.1657 27 -41.1146 28 -41.1146 29 -40.9318 30 -40.9318 31 -42.6379 32 -42.6379 33 -98.1741 34 -98.1741 35 -97.3212 36 -97.3212 37 -96.4803 38 -96.4803 39 -98.9243 40 -98.9243 41 -98.2853 42 -98.2853 43 -96.3416 44 -96.3416 45 -96.9199 46 -96.9199 47 -98.1420 48 -98.1420 49 -97.1256 50 -97.1256 51 -96.3793 52 -96.3793 53 -96.6098 54 -96.6098 55 -95.9615 56 -95.9615 57 -95.9013 58 -95.9013 59 -95.7779 60 -95.7779 61 -94.3954 62 -94.3954 63 -97.2722 64 -97.2722 65 -77.7845 66 -77.7845 67 -76.1953 68 -76.1953 69 -76.4567 70 -76.4567 71 -77.9039 72 -77.9039 73 -77.8633 74 -77.8633 75 -76.8021 76 -76.8021 77 -76.3689 78 -76.3689 79 -78.3487 80 -78.3487 81 -77.6418 82 -77.6418 83 -76.8334 84 -76.8334 85 -76.1253 86 -76.1253 87 -78.4509 88 -78.4509 89 -77.6487 90 -77.6487 91 -76.9717 92 -76.9717 93 -75.6758 94 -75.6758 95 -78.6910 96 -78.6910 97 -78.1292 98 -78.1292 99 -75.6910 100 -75.6910 101 -76.6827 102 -76.6827 103 -77.6667 104 -77.6667 105 -77.8816 106 -77.8816 107 -76.2053 108 -76.2053 109 -76.5154 110 -76.5154 111 -77.8502 112 -77.8502 113 -77.7816 114 -77.7816 115 -76.9139 116 -76.9139 117 -76.1889 118 -76.1889 119 -78.4819 120 -78.4819 121 -77.6744 122 -77.6744 123 -75.7698 124 -75.7698 125 -76.2847 126 -76.2847 127 -77.4735 128 -77.4735 129 -79.6659 130 -79.6659 131 -78.3678 132 -78.3678 133 -79.3347 134 -79.3347 135 -77.6858 136 -77.6858 137 -78.8135 138 -78.8135 139 -77.0833 140 -77.0833 141 -77.5932 142 -77.5932 143 -77.8638 144 -77.8638 145 -77.3216 146 -77.3216 147 -77.5703 148 -77.5703 149 -76.1012 150 -76.1012 151 -79.0287 152 -79.0287 153 -78.3916 154 -78.3916 155 -76.8535 156 -76.8535 157 -77.7708 158 -77.7708 159 -77.8835 160 -77.8835 161 -78.5186 162 -78.5186 163 -77.3633 164 -77.3633 165 -77.2130 166 -77.2130 167 -78.0618 168 -78.0618 169 -78.8815 170 -78.8815 171 -77.6560 172 -77.6560 173 -42.7116 174 -42.7116 175 -41.7328 176 -41.7328 177 -43.3076 178 -43.3076 179 -41.6156 180 -41.6156 181 -42.2250 182 -42.2250 183 -40.6507 184 -40.6507 185 -42.8777 186 -42.8777 187 -41.0608 188 -41.0608 189 -42.3686 190 -42.3686 191 -39.5474 192 -39.5474 193 -40.7629 194 -40.7629 195 -40.8760 196 -40.8760 197 -42.0673 198 -42.0673 199 -41.1712 200 -41.1712 201 -41.3487 202 -41.3487 203 -41.1922 204 -41.1922 205 -40.7868 206 -40.7868 207 -40.7987 208 -40.7987 209 -39.3930 210 -39.3930 211 -42.5996 212 -42.5996 213 -40.6569 214 -40.6569 215 -41.0656 216 -41.0656 217 -39.5133 218 -39.5133 219 -42.4281 220 -42.4281 221 -42.0742 222 -42.0742 223 -40.8883 224 -40.8883 225 -41.1389 226 -41.1389 227 -41.4925 228 -41.4925 229 -41.8288 230 -41.8288 231 -39.7809 232 -39.7809 233 -41.4527 234 -41.4527 235 -41.1057 236 -41.1057 237 -42.0921 238 -42.0921 239 -41.4559 240 -41.4559 241 -40.9176 242 -40.9176 243 -41.3511 244 -41.3511 245 -41.8641 246 -41.8641 247 -40.1745 248 -40.1745 249 -40.3577 250 -40.3577 251 -41.4534 252 -41.4534 253 -42.4028 254 -42.4028 255 -41.2629 256 -41.2629 257 -42.3903 258 -42.3903 259 -40.9677 260 -40.9677 E-fermi : -1.6299 XC(G=0): -5.0684 alpha+bet : -4.2727 Fermi energy: -1.6299303770 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2209 2.00000 2 -32.2209 2.00000 3 -31.9154 2.00000 4 -31.9154 2.00000 5 -31.2420 2.00000 6 -31.2420 2.00000 7 -30.7613 2.00000 8 -30.7613 2.00000 9 -30.7215 2.00000 10 -30.7215 2.00000 11 -30.4079 2.00000 12 -30.4079 2.00000 13 -29.9718 2.00000 14 -29.9718 2.00000 15 -29.7270 2.00000 16 -29.7270 2.00000 17 -27.3735 2.00000 18 -27.3301 2.00000 19 -26.6970 2.00000 20 -26.6518 2.00000 21 -26.6159 2.00000 22 -26.5772 2.00000 23 -26.5562 2.00000 24 -26.5067 2.00000 25 -25.7617 2.00000 26 -25.6954 2.00000 27 -25.3225 2.00000 28 -25.2502 2.00000 29 -24.8496 2.00000 30 -24.7888 2.00000 31 -24.7196 2.00000 32 -24.6697 2.00000 33 -24.2258 2.00000 34 -24.2020 2.00000 35 -24.0365 2.00000 36 -24.0029 2.00000 37 -23.7591 2.00000 38 -23.6469 2.00000 39 -23.4536 2.00000 40 -23.4517 2.00000 41 -23.3912 2.00000 42 -23.3816 2.00000 43 -23.2491 2.00000 44 -23.2147 2.00000 45 -23.1912 2.00000 46 -23.1796 2.00000 47 -23.1613 2.00000 48 -23.1294 2.00000 49 -23.1154 2.00000 50 -23.0499 2.00000 51 -23.0432 2.00000 52 -23.0418 2.00000 53 -23.0247 2.00000 54 -23.0116 2.00000 55 -22.7798 2.00000 56 -22.7764 2.00000 57 -22.5811 2.00000 58 -22.5624 2.00000 59 -22.5535 2.00000 60 -22.5364 2.00000 61 -22.5290 2.00000 62 -22.5011 2.00000 63 -22.5004 2.00000 64 -22.4936 2.00000 65 -22.4714 2.00000 66 -22.4452 2.00000 67 -22.4391 2.00000 68 -22.4203 2.00000 69 -22.4175 2.00000 70 -22.3830 2.00000 71 -22.3780 2.00000 72 -22.3755 2.00000 73 -22.3569 2.00000 74 -22.3541 2.00000 75 -22.3468 2.00000 76 -22.3332 2.00000 77 -22.3097 2.00000 78 -22.3081 2.00000 79 -22.2872 2.00000 80 -22.2851 2.00000 81 -22.2817 2.00000 82 -22.2436 2.00000 83 -22.2435 2.00000 84 -22.2423 2.00000 85 -22.2233 2.00000 86 -22.2076 2.00000 87 -22.0991 2.00000 88 -22.0637 2.00000 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.90713 5.52824 6.68015 0.001104 0.001206 0.008913 6.80382 14.23865 6.68015 -0.001104 -0.001206 0.008913 5.67756 15.94027 14.58744 0.003049 0.002470 -0.002445 6.03339 3.82663 14.58744 -0.003049 -0.002470 -0.002445 10.77392 15.98968 6.45909 -0.003739 -0.007258 -0.004321 0.93703 3.77721 6.45909 0.003739 0.007258 -0.004321 9.69710 6.07406 14.38984 -0.002038 0.002269 -0.002404 2.01385 13.69284 14.38984 0.002038 -0.002269 -0.002404 9.80515 15.91601 11.61874 -0.002766 0.001239 0.005859 1.90580 3.85089 11.61874 0.002766 -0.001239 0.005859 2.00577 4.09915 17.90757 -0.004996 -0.003845 0.001355 9.70518 15.66775 17.90757 0.004996 0.003845 0.001355 8.86555 6.22242 19.43969 -0.004045 0.004230 0.003464 2.84540 13.54448 19.43969 0.004045 -0.004230 0.003464 3.06087 13.84445 9.66662 -0.001883 0.002842 0.008707 8.65009 5.92245 9.66662 0.001883 -0.002842 0.008707 4.80091 0.00000 14.57773 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8.16874 0.69104 16.79294 -0.005532 0.023009 -0.003708 3.54222 19.07586 16.79294 0.005532 -0.023009 -0.003708 2.74440 9.07113 20.27272 -0.019483 0.001195 -0.014180 8.96655 10.69576 20.27272 0.019483 -0.001195 -0.014180 9.20298 10.54812 8.64639 -0.000848 -0.021968 -0.001648 2.50798 9.21878 8.64639 0.000848 0.021968 -0.001648 8.29334 19.16957 8.87977 0.005064 -0.005073 -0.001359 3.41761 0.59732 8.87977 -0.005064 0.005073 -0.001359 3.05395 0.86828 20.31841 0.014922 0.008708 -0.009369 8.65700 18.89862 20.31841 -0.014922 -0.008708 -0.009369 7.30040 9.27290 16.72179 0.007522 0.023801 0.007201 4.41055 10.49400 16.72179 -0.007522 -0.023801 0.007201 4.30250 10.31610 12.30119 0.005524 0.024909 -0.012984 7.40845 9.45080 12.30119 -0.005524 -0.024909 -0.012984 5.22421 16.01494 9.43194 -0.011504 0.014856 -0.017047 6.48674 3.75196 9.43194 0.011504 -0.014856 -0.017047 6.67140 3.68324 19.80340 0.019071 0.013316 0.025616 5.03955 16.08366 19.80340 -0.019071 -0.013316 0.025616 4.17575 6.03943 17.53978 -0.012764 0.006579 -0.021022 7.53520 13.72747 17.53978 0.012764 -0.006579 -0.021022 7.84444 13.73885 11.57311 -0.012738 0.021243 -0.021906 3.86651 6.02805 11.57311 0.012738 -0.021243 -0.021906 8.51426 6.83212 6.75794 -0.003356 0.015329 0.010584 3.19669 12.93478 6.75794 0.003356 -0.015329 0.010584 9.79824 16.74764 14.29774 0.010879 0.028453 -0.001138 1.91271 3.01926 14.29774 -0.010879 -0.028453 -0.001138 3.98860 18.09132 6.23536 0.000451 0.017716 -0.005346 7.72235 1.67558 6.23536 -0.000451 -0.017716 -0.005346 3.15064 8.12569 14.46918 -0.001159 0.009028 -0.008511 8.56032 11.64121 14.46918 0.001159 -0.009028 -0.008511 4.60886 19.53243 6.40450 -0.007600 0.005827 -0.019526 7.10209 0.23447 6.40450 0.007600 -0.005827 -0.019526 3.54880 9.40329 15.27324 0.008992 0.004913 0.025387 8.16216 10.36361 15.27324 -0.008992 -0.004913 0.025387 7.95657 8.35866 6.40640 0.006594 0.002955 0.003844 3.75438 11.40824 6.40640 -0.006594 -0.002955 0.003844 9.21096 18.26800 14.49065 0.003957 0.019053 -0.003269 2.49999 1.49890 14.49065 -0.003957 -0.019053 -0.003269 8.34529 9.76311 6.98271 0.012336 0.000308 0.009606 3.36566 10.00378 6.98271 -0.012336 -0.000308 0.009606 9.43104 19.56268 15.38066 -0.011151 0.006693 -0.016060 2.27991 0.20422 15.38066 0.011151 -0.006693 -0.016060 8.72665 14.67445 8.87984 0.006126 0.002402 -0.003537 2.98431 5.09245 8.87984 -0.006126 -0.002402 -0.003537 3.32555 4.92556 20.26950 -0.015189 0.016814 0.023463 8.38540 14.84134 20.26950 0.015189 -0.016814 0.023463 7.73688 4.77267 16.89457 -0.033479 0.025900 0.018886 3.97407 14.99423 16.89457 0.033479 -0.025900 0.018886 4.34112 14.81510 11.99567 0.001759 -0.001746 -0.007853 7.36983 4.95180 11.99567 -0.001759 0.001746 -0.007853 8.03289 16.04042 8.51492 -0.000303 0.001262 0.004356 3.67806 3.72648 8.51492 0.000303 -0.001262 0.004356 4.50405 3.95125 20.73283 0.008193 -0.002238 0.008334 7.20690 15.81565 20.73283 -0.008193 0.002238 0.008334 6.85899 6.03621 16.51861 -0.007852 0.027665 -0.027081 4.85197 13.73069 16.51861 0.007852 -0.027665 -0.027081 5.11461 13.53968 12.53507 0.012131 0.003891 -0.003395 6.59634 6.22722 12.53507 -0.012131 -0.003891 -0.003395 3.41932 18.25400 12.47326 0.001080 -0.005512 0.012188 8.29164 1.51289 12.47326 -0.001080 0.005512 0.012188 9.06736 0.86686 17.19287 0.010756 -0.002913 0.008558 2.64359 18.90004 17.19287 -0.010756 0.002913 0.008558 2.30969 8.17927 20.33862 -0.001001 0.003114 -0.006315 9.40126 11.58762 20.33862 0.001001 -0.003114 -0.006315 10.10038 10.70947 9.02367 0.006810 0.005223 -0.005208 1.61057 9.05743 9.02367 -0.006810 -0.005223 -0.005208 4.07609 19.54590 13.16117 0.003558 -0.005134 0.012838 7.63486 0.22100 13.16117 -0.003558 0.005134 0.012838 7.93635 1.60084 16.49068 0.006862 -0.010375 0.010985 3.77461 18.16606 16.49068 -0.006862 0.010375 0.010985 3.58624 8.93913 20.78020 0.021239 -0.000589 0.012535 8.12471 10.82776 20.78020 -0.021239 0.000589 0.012535 8.97353 11.45364 8.32336 -0.015362 0.014010 0.002180 2.73743 8.31326 8.32336 0.015362 -0.014010 0.002180 7.41455 18.87087 9.20196 0.003679 0.002299 0.002846 4.29640 0.89602 9.20196 -0.003679 -0.002299 0.002846 3.66823 1.61794 20.23828 0.001949 0.002148 -0.006318 8.04272 18.14896 20.23828 -0.001949 -0.002148 -0.006318 6.43259 8.95647 17.07761 -0.003982 -0.007494 0.000119 5.27836 10.81043 17.07761 0.003982 0.007494 0.000119 4.66638 11.12760 12.71807 0.003860 -0.005327 -0.005553 7.04457 8.63930 12.71807 -0.003860 0.005327 -0.005553 8.54677 18.47808 8.22104 -0.004320 0.001985 -0.001174 3.16418 1.28881 8.22104 0.004320 -0.001985 -0.001174 2.20652 1.21098 20.74168 -0.005846 0.000255 -0.003913 9.50443 18.55592 20.74168 0.005846 -0.000255 -0.003913 7.69893 8.50120 16.27132 0.003414 -0.008395 -0.009573 4.01202 11.26570 16.27132 -0.003414 0.008395 -0.009573 3.87477 9.82772 13.05700 -0.003189 -0.010417 0.017784 7.83619 9.93917 13.05700 0.003189 0.010417 0.017784 4.88057 16.05474 8.50913 0.011284 -0.011768 0.017114 6.83039 3.71216 8.50913 -0.011284 0.011768 0.017114 7.28798 4.08405 20.43777 -0.014510 -0.010452 -0.030126 4.42297 15.68285 20.43777 0.014510 0.010452 -0.030126 3.93886 6.03952 16.58635 0.002181 0.004920 0.025602 7.77209 13.72737 16.58635 -0.002181 -0.004920 0.025602 7.90123 13.83543 12.56460 0.007397 -0.003571 0.015825 3.80972 5.93146 12.56460 -0.007397 0.003571 0.015825 5.16041 16.92943 9.79537 0.005224 -0.013424 0.002595 6.55054 2.83747 9.79537 -0.005224 0.013424 0.002595 7.09940 2.79439 19.60710 -0.006184 -0.005686 -0.016049 4.61156 16.97251 19.60710 0.006184 0.005686 -0.016049 4.26680 6.99074 17.82146 -0.004870 -0.009455 -0.007279 7.44416 12.77616 17.82146 0.004870 0.009455 -0.007279 8.25452 12.85822 11.38299 0.007763 -0.011497 0.003558 3.45643 6.90868 11.38299 -0.007763 0.011497 0.003558 8.21021 5.93095 6.48253 0.004192 -0.016223 -0.005941 3.50074 13.83595 6.48253 -0.004192 0.016223 -0.005941 9.28749 15.94272 14.56127 -0.013310 -0.008895 0.007367 2.42346 3.82418 14.56127 0.013310 0.008895 0.007367 9.49923 6.78878 6.84549 0.001765 -0.003279 0.001123 2.21172 12.97812 6.84549 -0.001765 0.003279 0.001123 10.67623 16.67539 14.76074 0.004396 0.008561 0.002204 1.03472 3.09151 14.76074 -0.004396 -0.008561 0.002204 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.026931 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2003089187 eV energy without entropy= -1372.2003089187 energy(sigma->0) = -1372.20030892 d Force = 0.4536250E-03[-0.287E-05, 0.910E-03] d Energy = 0.5043202E-03-0.507E-04 d Force = 0.1655554E+01[ 0.166E+01, 0.165E+01] d Ewald = 0.1655553E+01 0.166E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.2536278E-03 (-0.1375485E-01) number of electron 1119.9999999 magnetization augmentation part 70.0364718 magnetization free energy = -0.135031516827E+04 energy without entropy= -0.135031516827E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2968877E-03 (-0.3284328E-03) number of electron 1119.9999999 magnetization augmentation part 70.0365399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9458 0.9458 free energy = -0.135031546516E+04 energy without entropy= -0.135031546516E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1461137E-04 (-0.6575988E-05) number of electron 1119.9999999 magnetization augmentation part 70.0365111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3900 1.0726 1.7074 free energy = -0.135031545054E+04 energy without entropy= -0.135031545054E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1202570E-06 (-0.4556066E-05) number of electron 1119.9999999 magnetization augmentation part 70.0365111 magnetization free energy = -0.135031545042E+04 energy without entropy= -0.135031545042E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5033 2 -39.5033 3 -38.0441 4 -38.0441 5 -39.1792 6 -39.1792 7 -37.6735 8 -37.6735 9 -37.9874 10 -37.9874 11 -37.2478 12 -37.2478 13 -36.9957 14 -36.9957 15 -38.5123 16 -38.5123 17 -41.7741 18 -43.7998 19 -43.3665 20 -41.9102 21 -42.3261 22 -42.3261 23 -41.1449 24 -41.1449 25 -42.1656 26 -42.1656 27 -41.1138 28 -41.1138 29 -40.9323 30 -40.9323 31 -42.6377 32 -42.6377 33 -98.1746 34 -98.1746 35 -97.3212 36 -97.3212 37 -96.4807 38 -96.4807 39 -98.9247 40 -98.9247 41 -98.2848 42 -98.2848 43 -96.3414 44 -96.3414 45 -96.9201 46 -96.9201 47 -98.1425 48 -98.1425 49 -97.1255 50 -97.1255 51 -96.3790 52 -96.3790 53 -96.6098 54 -96.6098 55 -95.9623 56 -95.9623 57 -95.9014 58 -95.9014 59 -95.7773 60 -95.7773 61 -94.3953 62 -94.3953 63 -97.2723 64 -97.2723 65 -77.7840 66 -77.7840 67 -76.1954 68 -76.1954 69 -76.4585 70 -76.4585 71 -77.9029 72 -77.9029 73 -77.8638 74 -77.8638 75 -76.7990 76 -76.7990 77 -76.3699 78 -76.3699 79 -78.3493 80 -78.3493 81 -77.6420 82 -77.6420 83 -76.8337 84 -76.8337 85 -76.1234 86 -76.1234 87 -78.4487 88 -78.4487 89 -77.6481 90 -77.6481 91 -76.9724 92 -76.9724 93 -75.6781 94 -75.6781 95 -78.6928 96 -78.6928 97 -78.1280 98 -78.1280 99 -75.6923 100 -75.6923 101 -76.6833 102 -76.6833 103 -77.6669 104 -77.6669 105 -77.8815 106 -77.8815 107 -76.2040 108 -76.2040 109 -76.5162 110 -76.5162 111 -77.8495 112 -77.8495 113 -77.7821 114 -77.7821 115 -76.9144 116 -76.9144 117 -76.1890 118 -76.1890 119 -78.4842 120 -78.4842 121 -77.6750 122 -77.6750 123 -75.7697 124 -75.7697 125 -76.2831 126 -76.2831 127 -77.4754 128 -77.4754 129 -79.6660 130 -79.6660 131 -78.3687 132 -78.3687 133 -79.3356 134 -79.3356 135 -77.6846 136 -77.6846 137 -78.8140 138 -78.8140 139 -77.0842 140 -77.0842 141 -77.5937 142 -77.5937 143 -77.8640 144 -77.8640 145 -77.3206 146 -77.3206 147 -77.5694 148 -77.5694 149 -76.0988 150 -76.0988 151 -79.0302 152 -79.0302 153 -78.3920 154 -78.3920 155 -76.8536 156 -76.8536 157 -77.7727 158 -77.7727 159 -77.8815 160 -77.8815 161 -78.5194 162 -78.5194 163 -77.3636 164 -77.3636 165 -77.2131 166 -77.2131 167 -78.0617 168 -78.0617 169 -78.8818 170 -78.8818 171 -77.6551 172 -77.6551 173 -42.7121 174 -42.7121 175 -41.7343 176 -41.7343 177 -43.3087 178 -43.3087 179 -41.6139 180 -41.6139 181 -42.2264 182 -42.2264 183 -40.6496 184 -40.6496 185 -42.8782 186 -42.8782 187 -41.0609 188 -41.0609 189 -42.3684 190 -42.3684 191 -39.5480 192 -39.5480 193 -40.7659 194 -40.7659 195 -40.8769 196 -40.8769 197 -42.0679 198 -42.0679 199 -41.1724 200 -41.1724 201 -41.3463 202 -41.3463 203 -41.1916 204 -41.1916 205 -40.7851 206 -40.7851 207 -40.7970 208 -40.7970 209 -39.3902 210 -39.3902 211 -42.6003 212 -42.6003 213 -40.6549 214 -40.6549 215 -41.0656 216 -41.0656 217 -39.5092 218 -39.5092 219 -42.4284 220 -42.4284 221 -42.0750 222 -42.0750 223 -40.8882 224 -40.8882 225 -41.1400 226 -41.1400 227 -41.4910 228 -41.4910 229 -41.8294 230 -41.8294 231 -39.7815 232 -39.7815 233 -41.4527 234 -41.4527 235 -41.1017 236 -41.1017 237 -42.0943 238 -42.0943 239 -41.4579 240 -41.4579 241 -40.9194 242 -40.9194 243 -41.3495 244 -41.3495 245 -41.8661 246 -41.8661 247 -40.1751 248 -40.1751 249 -40.3575 250 -40.3575 251 -41.4523 252 -41.4523 253 -42.4023 254 -42.4023 255 -41.2609 256 -41.2609 257 -42.3906 258 -42.3906 259 -40.9665 260 -40.9665 E-fermi : -1.6293 XC(G=0): -5.0662 alpha+bet : -4.2727 Fermi energy: -1.6293002501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2217 2.00000 2 -32.2217 2.00000 3 -31.9154 2.00000 4 -31.9154 2.00000 5 -31.2422 2.00000 6 -31.2422 2.00000 7 -30.7611 2.00000 8 -30.7611 2.00000 9 -30.7217 2.00000 10 -30.7217 2.00000 11 -30.4079 2.00000 12 -30.4079 2.00000 13 -29.9716 2.00000 14 -29.9716 2.00000 15 -29.7276 2.00000 16 -29.7276 2.00000 17 -27.3744 2.00000 18 -27.3312 2.00000 19 -26.6968 2.00000 20 -26.6516 2.00000 21 -26.6159 2.00000 22 -26.5771 2.00000 23 -26.5561 2.00000 24 -26.5066 2.00000 25 -25.7608 2.00000 26 -25.6946 2.00000 27 -25.3230 2.00000 28 -25.2506 2.00000 29 -24.8499 2.00000 30 -24.7891 2.00000 31 -24.7195 2.00000 32 -24.6696 2.00000 33 -24.2262 2.00000 34 -24.2025 2.00000 35 -24.0376 2.00000 36 -24.0040 2.00000 37 -23.7596 2.00000 38 -23.6476 2.00000 39 -23.4541 2.00000 40 -23.4522 2.00000 41 -23.3914 2.00000 42 -23.3819 2.00000 43 -23.2512 2.00000 44 -23.2169 2.00000 45 -23.1922 2.00000 46 -23.1791 2.00000 47 -23.1627 2.00000 48 -23.1295 2.00000 49 -23.1147 2.00000 50 -23.0510 2.00000 51 -23.0454 2.00000 52 -23.0417 2.00000 53 -23.0246 2.00000 54 -23.0124 2.00000 55 -22.7789 2.00000 56 -22.7756 2.00000 57 -22.5803 2.00000 58 -22.5616 2.00000 59 -22.5531 2.00000 60 -22.5356 2.00000 61 -22.5292 2.00000 62 -22.5011 2.00000 63 -22.5001 2.00000 64 -22.4925 2.00000 65 -22.4713 2.00000 66 -22.4443 2.00000 67 -22.4378 2.00000 68 -22.4197 2.00000 69 -22.4167 2.00000 70 -22.3821 2.00000 71 -22.3773 2.00000 72 -22.3749 2.00000 73 -22.3578 2.00000 74 -22.3543 2.00000 75 -22.3473 2.00000 76 -22.3324 2.00000 77 -22.3096 2.00000 78 -22.3069 2.00000 79 -22.2884 2.00000 80 -22.2857 2.00000 81 -22.2811 2.00000 82 -22.2439 2.00000 83 -22.2439 2.00000 84 -22.2416 2.00000 85 -22.2222 2.00000 86 -22.2090 2.00000 87 -22.0978 2.00000 88 -22.0625 2.00000 89 -22.0519 2.00000 90 -22.0511 2.00000 91 -21.8767 2.00000 92 -21.8762 2.00000 93 -21.8533 2.00000 94 -21.8121 2.00000 95 -21.6502 2.00000 96 -21.6455 2.00000 97 -21.6240 2.00000 98 -21.5646 2.00000 99 -21.5280 2.00000 100 -21.4994 2.00000 101 -21.4836 2.00000 102 -21.4792 2.00000 103 -21.4467 2.00000 104 -21.4145 2.00000 105 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-0.004145 8.29309 19.16984 8.88014 0.006282 -0.005693 -0.002440 3.41786 0.59705 8.88014 -0.006282 0.005693 -0.002440 3.05439 0.86837 20.31804 0.010600 0.008339 -0.006544 8.65656 18.89853 20.31804 -0.010600 -0.008339 -0.006544 7.30045 9.27319 16.72178 0.003547 0.014321 0.004927 4.41051 10.49371 16.72178 -0.003547 -0.014321 0.004927 4.30256 10.31678 12.30170 0.002489 0.017746 -0.016163 7.40840 9.45012 12.30170 -0.002489 -0.017746 -0.016163 5.22407 16.01503 9.43170 -0.007858 0.007035 -0.012575 6.48689 3.75186 9.43170 0.007858 -0.007035 -0.012575 6.67141 3.68304 19.80283 0.014541 0.011221 0.022624 5.03955 16.08385 19.80283 -0.014541 -0.011221 0.022624 4.17547 6.03937 17.53968 -0.009442 0.008213 -0.013142 7.53548 13.72753 17.53968 0.009442 -0.008213 -0.013142 7.84452 13.73901 11.57281 -0.009844 0.015545 -0.015220 3.86644 6.02788 11.57281 0.009844 -0.015545 -0.015220 8.51440 6.83225 6.75811 -0.003706 0.010921 0.009776 3.19655 12.93464 6.75811 0.003706 -0.010921 0.009776 9.79841 16.74843 14.29807 0.008517 0.022113 0.000025 1.91254 3.01846 14.29807 -0.008517 -0.022113 0.000025 3.98858 18.09160 6.23505 0.002089 0.015829 -0.004878 7.72237 1.67530 6.23505 -0.002089 -0.015829 -0.004878 3.15127 8.12560 14.46826 -0.001739 0.006365 -0.008295 8.55969 11.64129 14.46826 0.001739 -0.006365 -0.008295 4.60864 19.53301 6.40328 -0.003647 0.006713 -0.018477 7.10231 0.23389 6.40328 0.003647 -0.006713 -0.018477 3.54916 9.40284 15.27317 0.004478 0.002805 0.017605 8.16179 10.36406 15.27317 -0.004478 -0.002805 0.017605 7.95656 8.35875 6.40643 0.006112 0.000580 0.003087 3.75439 11.40814 6.40643 -0.006112 -0.000580 0.003087 9.21111 18.26849 14.49141 0.005406 0.017578 -0.003822 2.49984 1.49841 14.49141 -0.005406 -0.017578 -0.003822 8.34509 9.76301 6.98278 0.011784 0.001095 0.008986 3.36587 10.00389 6.98278 -0.011784 -0.001095 0.008986 9.43078 19.56353 15.38105 -0.008798 0.006624 -0.013743 2.28017 0.20336 15.38105 0.008798 -0.006624 -0.013743 8.72656 14.67479 8.87994 0.005614 0.003154 -0.002881 2.98440 5.09211 8.87994 -0.005614 -0.003154 -0.002881 3.32581 4.92491 20.26980 -0.015298 0.016405 0.021134 8.38514 14.84199 20.26980 0.015298 -0.016405 0.021134 7.73689 4.77290 16.89482 -0.027399 0.019791 0.015398 3.97406 14.99399 16.89482 0.027399 -0.019791 0.015398 4.34125 14.81558 11.99586 -0.000165 -0.000666 -0.005539 7.36971 4.95131 11.99586 0.000165 0.000666 -0.005539 8.03286 16.04076 8.51505 -0.000364 0.002196 0.003814 3.67810 3.72614 8.51505 0.000364 -0.002196 0.003814 4.50445 3.95104 20.73293 0.009797 -0.003744 0.009264 7.20650 15.81586 20.73293 -0.009797 0.003744 0.009264 6.85891 6.03634 16.51867 -0.005668 0.020384 -0.019186 4.85204 13.73055 16.51867 0.005668 -0.020384 -0.019186 5.11464 13.53988 12.53547 0.011162 0.006033 -0.004583 6.59631 6.22702 12.53547 -0.011162 -0.006033 -0.004583 3.41899 18.25413 12.47315 0.001200 -0.003152 0.010364 8.29196 1.51277 12.47315 -0.001200 0.003152 0.010364 9.06765 0.86721 17.19315 0.008823 -0.001185 0.007892 2.64331 18.89968 17.19315 -0.008823 0.001185 0.007892 2.30934 8.17908 20.33846 0.004359 0.006080 -0.004075 9.40161 11.58782 20.33846 -0.004359 -0.006080 -0.004075 10.09978 10.70936 9.02341 0.004748 0.004787 -0.006038 1.61117 9.05753 9.02341 -0.004748 -0.004787 -0.006038 4.07624 19.54549 13.16118 0.001683 -0.004233 0.009158 7.63471 0.22140 13.16118 -0.001683 0.004233 0.009158 7.93640 1.60142 16.49089 0.008123 -0.008399 0.011483 3.77455 18.16548 16.49089 -0.008123 0.008399 0.011483 3.58658 8.93915 20.78027 0.012380 -0.003074 0.009079 8.12437 10.82775 20.78027 -0.012380 0.003074 0.009079 8.97232 11.45361 8.32388 -0.012925 0.007595 0.004119 2.73863 8.31329 8.32388 0.012925 -0.007595 0.004119 7.41448 18.87068 9.20226 0.001641 0.002465 0.003656 4.29647 0.89621 9.20226 -0.001641 -0.002465 0.003656 3.66828 1.61826 20.23729 0.002023 0.003129 -0.005831 8.04267 18.14863 20.23729 -0.002023 -0.003129 -0.005831 6.43254 8.95636 17.07726 -0.000815 -0.003853 -0.000052 5.27842 10.81053 17.07726 0.000815 0.003853 -0.000052 4.66731 11.12813 12.71818 0.001087 -0.009163 -0.003740 7.04364 8.63877 12.71818 -0.001087 0.009163 -0.003740 8.54675 18.47862 8.22130 -0.003257 0.000843 -0.002842 3.16420 1.28828 8.22130 0.003257 -0.000843 -0.002842 2.20698 1.21074 20.74166 -0.002780 0.000309 -0.004876 9.50397 18.55616 20.74166 0.002780 -0.000309 -0.004876 7.69890 8.50129 16.27129 0.003235 -0.003199 -0.008096 4.01206 11.26561 16.27129 -0.003235 0.003199 -0.008096 3.87440 9.82824 13.05744 0.001867 -0.003866 0.013799 7.83655 9.93865 13.05744 -0.001867 0.003866 0.013799 4.88086 16.05477 8.50887 0.008797 -0.010751 0.011956 6.83009 3.71213 8.50887 -0.008797 0.010751 0.011956 7.28804 4.08386 20.43693 -0.009592 -0.008526 -0.025511 4.42292 15.68303 20.43693 0.009592 0.008526 -0.025511 3.93836 6.03938 16.58647 0.000787 0.004739 0.018989 7.77260 13.72751 16.58647 -0.000787 -0.004739 0.018989 7.90168 13.83558 12.56441 0.006197 -0.002972 0.011369 3.80927 5.93131 12.56441 -0.006197 0.002972 0.011369 5.16030 16.92935 9.79517 0.004524 -0.007589 0.004247 6.55065 2.83754 9.79517 -0.004524 0.007589 0.004247 7.09919 2.79411 19.60651 -0.005801 -0.005334 -0.014890 4.61176 16.97279 19.60651 0.005801 0.005334 -0.014890 4.26634 6.99072 17.82136 -0.004895 -0.011485 -0.007371 7.44461 12.77618 17.82136 0.004895 0.011485 -0.007371 8.25456 12.85822 11.38283 0.006023 -0.008273 0.003319 3.45639 6.90867 11.38283 -0.006023 0.008273 0.003319 8.21038 5.93096 6.48281 0.003773 -0.013475 -0.005533 3.50057 13.83594 6.48281 -0.003773 0.013475 -0.005533 9.28754 15.94343 14.56153 -0.010291 -0.005414 0.005970 2.42341 3.82347 14.56153 0.010291 0.005414 0.005970 9.49936 6.78867 6.84562 0.001988 -0.002092 0.001600 2.21159 12.97823 6.84562 -0.001988 0.002092 0.001600 10.67647 16.67598 14.76096 0.003042 0.008242 0.001806 1.03448 3.09092 14.76096 -0.003042 -0.008242 0.001806 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.032708 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2012100702 eV energy without entropy= -1372.2012100702 energy(sigma->0) = -1372.20121007 d Force = 0.8689009E-03[ 0.734E-03, 0.100E-02] d Energy = 0.9011515E-03-0.323E-04 d Force = 0.7112460E+00[ 0.712E+00, 0.710E+00] d Ewald = 0.7112455E+00 0.460E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000901 1 .order -0.000869 -0.001003 -0.000734 (g-gl).g = 0.910E-02 g.g = 0.902E-02 gl.gl = 0.512E-02 g(Force) = 0.902E-02 g(Stress)= 0.000E+00 ortho =-0.675E-05 gamma = 1.77732 trial = 0.11144 opt step = 0.41563 (harmonic = 0.41563) maximal distance =0.00449925 next E = -1372.202180 (d E = -0.00187) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1629889E-02 (-0.1025871E+00) number of electron 1119.9999999 magnetization augmentation part 70.0355018 magnetization free energy = -0.135031382066E+04 energy without entropy= -0.135031382066E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2155472E-02 (-0.2400276E-02) number of electron 1119.9999999 magnetization augmentation part 70.0357064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9489 0.9489 free energy = -0.135031597613E+04 energy without entropy= -0.135031597613E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1196996E-03 (-0.5070362E-04) number of electron 1119.9999999 magnetization augmentation part 70.0355746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 1.0797 1.7061 free energy = -0.135031585643E+04 energy without entropy= -0.135031585643E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2776063E-04 (-0.3539092E-04) number of electron 1119.9999999 magnetization augmentation part 70.0354199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3019 1.9543 0.9757 0.9757 free energy = -0.135031582867E+04 energy without entropy= -0.135031582867E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.8361676E-06 (-0.5901557E-05) number of electron 1119.9999999 magnetization augmentation part 70.0354199 magnetization free energy = -0.135031582950E+04 energy without entropy= -0.135031582950E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5055 2 -39.5055 3 -38.0437 4 -38.0437 5 -39.1797 6 -39.1797 7 -37.6733 8 -37.6733 9 -37.9882 10 -37.9882 11 -37.2458 12 -37.2458 13 -36.9961 14 -36.9961 15 -38.5128 16 -38.5128 17 -41.7730 18 -43.8003 19 -43.3658 20 -41.9137 21 -42.3277 22 -42.3277 23 -41.1452 24 -41.1452 25 -42.1650 26 -42.1650 27 -41.1105 28 -41.1105 29 -40.9338 30 -40.9338 31 -42.6355 32 -42.6355 33 -98.1750 34 -98.1750 35 -97.3195 36 -97.3195 37 -96.4824 38 -96.4824 39 -98.9249 40 -98.9249 41 -98.2841 42 -98.2841 43 -96.3403 44 -96.3403 45 -96.9211 46 -96.9211 47 -98.1424 48 -98.1424 49 -97.1252 50 -97.1252 51 -96.3783 52 -96.3783 53 -96.6097 54 -96.6097 55 -95.9640 56 -95.9640 57 -95.9016 58 -95.9016 59 -95.7752 60 -95.7752 61 -94.3954 62 -94.3954 63 -97.2723 64 -97.2723 65 -77.7826 66 -77.7826 67 -76.1940 68 -76.1940 69 -76.4652 70 -76.4652 71 -77.8990 72 -77.8990 73 -77.8652 74 -77.8652 75 -76.7882 76 -76.7882 77 -76.3734 78 -76.3734 79 -78.3498 80 -78.3498 81 -77.6420 82 -77.6420 83 -76.8346 84 -76.8346 85 -76.1178 86 -76.1178 87 -78.4400 88 -78.4400 89 -77.6466 90 -77.6466 91 -76.9740 92 -76.9740 93 -75.6850 94 -75.6850 95 -78.6963 96 -78.6963 97 -78.1259 98 -78.1259 99 -75.6962 100 -75.6962 101 -76.6840 102 -76.6840 103 -77.6671 104 -77.6671 105 -77.8810 106 -77.8810 107 -76.1994 108 -76.1994 109 -76.5184 110 -76.5184 111 -77.8472 112 -77.8472 113 -77.7836 114 -77.7836 115 -76.9151 116 -76.9151 117 -76.1906 118 -76.1906 119 -78.4902 120 -78.4902 121 -77.6768 122 -77.6768 123 -75.7678 124 -75.7678 125 -76.2778 126 -76.2778 127 -77.4799 128 -77.4799 129 -79.6666 130 -79.6666 131 -78.3713 132 -78.3713 133 -79.3367 134 -79.3367 135 -77.6812 136 -77.6812 137 -78.8154 138 -78.8154 139 -77.0862 140 -77.0862 141 -77.5944 142 -77.5944 143 -77.8634 144 -77.8634 145 -77.3174 146 -77.3174 147 -77.5647 148 -77.5647 149 -76.0923 150 -76.0923 151 -79.0336 152 -79.0336 153 -78.3932 154 -78.3932 155 -76.8530 156 -76.8530 157 -77.7791 158 -77.7791 159 -77.8739 160 -77.8739 161 -78.5217 162 -78.5217 163 -77.3637 164 -77.3637 165 -77.2130 166 -77.2130 167 -78.0614 168 -78.0614 169 -78.8818 170 -78.8818 171 -77.6524 172 -77.6524 173 -42.7146 174 -42.7146 175 -41.7386 176 -41.7386 177 -43.3126 178 -43.3126 179 -41.6097 180 -41.6097 181 -42.2289 182 -42.2289 183 -40.6470 184 -40.6470 185 -42.8777 186 -42.8777 187 -41.0603 188 -41.0603 189 -42.3684 190 -42.3684 191 -39.5494 192 -39.5494 193 -40.7734 194 -40.7734 195 -40.8792 196 -40.8792 197 -42.0699 198 -42.0699 199 -41.1748 200 -41.1748 201 -41.3389 202 -41.3389 203 -41.1901 204 -41.1901 205 -40.7805 206 -40.7805 207 -40.7908 208 -40.7908 209 -39.3838 210 -39.3838 211 -42.6014 212 -42.6014 213 -40.6491 214 -40.6491 215 -41.0639 216 -41.0639 217 -39.4995 218 -39.4995 219 -42.4274 220 -42.4274 221 -42.0770 222 -42.0770 223 -40.8866 224 -40.8866 225 -41.1435 226 -41.1435 227 -41.4852 228 -41.4852 229 -41.8318 230 -41.8318 231 -39.7829 232 -39.7829 233 -41.4529 234 -41.4529 235 -41.0900 236 -41.0900 237 -42.1003 238 -42.1003 239 -41.4623 240 -41.4623 241 -40.9241 242 -40.9241 243 -41.3454 244 -41.3454 245 -41.8719 246 -41.8719 247 -40.1746 248 -40.1746 249 -40.3570 250 -40.3570 251 -41.4490 252 -41.4490 253 -42.4005 254 -42.4005 255 -41.2556 256 -41.2556 257 -42.3903 258 -42.3903 259 -40.9624 260 -40.9624 E-fermi : -1.6294 XC(G=0): -5.0654 alpha+bet : -4.2727 Fermi energy: -1.6294068946 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2239 2.00000 2 -32.2239 2.00000 3 -31.9159 2.00000 4 -31.9159 2.00000 5 -31.2427 2.00000 6 -31.2427 2.00000 7 -30.7607 2.00000 8 -30.7607 2.00000 9 -30.7225 2.00000 10 -30.7225 2.00000 11 -30.4077 2.00000 12 -30.4077 2.00000 13 -29.9696 2.00000 14 -29.9696 2.00000 15 -29.7280 2.00000 16 -29.7280 2.00000 17 -27.3759 2.00000 18 -27.3328 2.00000 19 -26.6966 2.00000 20 -26.6515 2.00000 21 -26.6155 2.00000 22 -26.5759 2.00000 23 -26.5558 2.00000 24 -26.5056 2.00000 25 -25.7572 2.00000 26 -25.6911 2.00000 27 -25.3244 2.00000 28 -25.2517 2.00000 29 -24.8513 2.00000 30 -24.7906 2.00000 31 -24.7184 2.00000 32 -24.6685 2.00000 33 -24.2281 2.00000 34 -24.2044 2.00000 35 -24.0393 2.00000 36 -24.0055 2.00000 37 -23.7599 2.00000 38 -23.6487 2.00000 39 -23.4558 2.00000 40 -23.4539 2.00000 41 -23.3913 2.00000 42 -23.3818 2.00000 43 -23.2563 2.00000 44 -23.2224 2.00000 45 -23.1953 2.00000 46 -23.1777 2.00000 47 -23.1663 2.00000 48 -23.1278 2.00000 49 -23.1121 2.00000 50 -23.0517 2.00000 51 -23.0503 2.00000 52 -23.0416 2.00000 53 -23.0244 2.00000 54 -23.0149 2.00000 55 -22.7764 2.00000 56 -22.7731 2.00000 57 -22.5779 2.00000 58 -22.5594 2.00000 59 -22.5527 2.00000 60 -22.5330 2.00000 61 -22.5295 2.00000 62 -22.5033 2.00000 63 -22.4978 2.00000 64 -22.4887 2.00000 65 -22.4708 2.00000 66 -22.4407 2.00000 67 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18.89829 20.31704 -0.001801 -0.007181 -0.003625 7.30057 9.27399 16.72174 -0.005837 -0.009025 -0.001511 4.41038 10.49291 16.72174 0.005837 0.009025 -0.001511 4.30272 10.31863 12.30308 -0.008038 0.007934 -0.017611 7.40823 9.44826 12.30308 0.008038 -0.007934 -0.017611 5.22366 16.01529 9.43105 0.000090 -0.013196 -0.002850 6.48729 3.75161 9.43105 -0.000090 0.013196 -0.002850 6.67143 3.68251 19.80129 0.002843 0.004930 0.011256 5.03953 16.08439 19.80129 -0.002843 -0.004930 0.011256 4.17473 6.03919 17.53940 -0.005295 0.012303 0.007025 7.53622 13.72771 17.53940 0.005295 -0.012303 0.007025 7.84473 13.73946 11.57198 -0.001056 0.004076 -0.001119 3.86623 6.02744 11.57198 0.001056 -0.004076 -0.001119 8.51477 6.83261 6.75858 -0.004174 -0.002564 0.007065 3.19618 12.93428 6.75858 0.004174 0.002564 0.007065 9.79885 16.75061 14.29898 0.003137 0.010204 0.005258 1.91210 3.01629 14.29898 -0.003137 -0.010204 0.005258 3.98853 18.09236 6.23419 0.006787 0.011073 -0.004201 7.72242 1.67454 6.23419 -0.006787 -0.011073 -0.004201 3.15298 8.12537 14.46576 -0.003386 -0.000821 -0.007863 8.55797 11.64153 14.46576 0.003386 0.000821 -0.007863 4.60805 19.53459 6.39996 0.007766 0.009601 -0.015988 7.10290 0.23230 6.39996 -0.007766 -0.009601 -0.015988 3.55015 9.40160 15.27300 -0.007522 -0.002926 -0.003506 8.16080 10.36530 15.27300 0.007522 0.002926 -0.003506 7.95654 8.35901 6.40654 0.004580 -0.005407 0.000958 3.75441 11.40788 6.40654 -0.004580 0.005407 0.000958 9.21151 18.26982 14.49347 0.009746 0.013665 -0.005272 2.49944 1.49707 14.49347 -0.009746 -0.013665 -0.005272 8.34453 9.76273 6.98297 0.010120 0.003087 0.007393 3.36642 10.00417 6.98297 -0.010120 -0.003087 0.007393 9.43006 19.56587 15.38213 -0.002115 0.006913 -0.007659 2.28089 0.20103 15.38213 0.002115 -0.006913 -0.007659 8.72631 14.67573 8.88022 0.004494 0.004938 -0.001488 2.98464 5.09116 8.88022 -0.004494 -0.004938 -0.001488 3.32653 4.92314 20.27064 -0.015564 0.015020 0.015023 8.38442 14.84375 20.27064 0.015564 -0.015020 0.015023 7.73690 4.77354 16.89549 -0.011209 0.003418 0.006215 3.97405 14.99336 16.89549 0.011209 -0.003418 0.006215 4.34159 14.81691 11.99637 -0.004682 0.001762 0.000525 7.36936 4.94999 11.99637 0.004682 -0.001762 0.000525 8.03277 16.04169 8.51540 -0.000554 0.004883 0.002152 3.67818 3.72521 8.51540 0.000554 -0.004883 0.002152 4.50552 3.95046 20.73321 0.014904 -0.008779 0.012634 7.20543 15.81643 20.73321 -0.014904 0.008779 0.012634 6.85872 6.03671 16.51883 0.000221 0.000654 0.001999 4.85224 13.73019 16.51883 -0.000221 -0.000654 0.001999 5.11472 13.54040 12.53656 0.008500 0.012721 -0.008760 6.59623 6.22649 12.53656 -0.008500 -0.012721 -0.008760 3.41810 18.25448 12.47284 0.001172 0.002628 0.005492 8.29285 1.51242 12.47284 -0.001172 -0.002628 0.005492 9.06843 0.86818 17.19391 0.002398 0.003648 0.005719 2.64253 18.89872 17.19391 -0.002398 -0.003648 0.005719 2.30839 8.17854 20.33802 0.019189 0.014736 0.002233 9.40256 11.58836 20.33802 -0.019189 -0.014736 0.002233 10.09813 10.70907 9.02271 -0.000711 0.003583 -0.007909 1.61282 9.05783 9.02271 0.000711 -0.003583 -0.007909 4.07666 19.54439 13.16122 -0.003458 -0.001800 -0.000897 7.63429 0.22250 13.16122 0.003458 0.001800 -0.000897 7.93656 1.60300 16.49146 0.011931 -0.003773 0.013178 3.77439 18.16390 16.49146 -0.011931 0.003773 0.013178 3.58751 8.93920 20.78044 -0.012237 -0.009853 -0.000591 8.12345 10.82769 20.78044 0.012237 0.009853 -0.000591 8.96903 11.45352 8.32532 -0.007022 -0.010136 0.009105 2.74193 8.31338 8.32532 0.007022 0.010136 0.009105 7.41429 18.87017 9.20306 -0.004628 0.002977 0.005953 4.29666 0.89673 9.20306 0.004628 -0.002977 0.005953 3.66842 1.61916 20.23459 0.002658 0.005776 -0.004566 8.04253 18.14774 20.23459 -0.002658 -0.005776 -0.004566 6.43238 8.95608 17.07629 0.007926 0.005831 -0.001076 5.27857 10.81082 17.07629 -0.007926 -0.005831 -0.001076 4.66985 11.12956 12.71849 -0.006328 -0.019500 0.000814 7.04111 8.63733 12.71849 0.006328 0.019500 0.000814 8.54670 18.48007 8.22201 -0.000663 -0.002281 -0.007671 3.16426 1.28682 8.22201 0.000663 0.002281 -0.007671 2.20822 1.21009 20.74162 0.005491 0.000737 -0.007788 9.50273 18.55681 20.74162 -0.005491 -0.000737 -0.007788 7.69880 8.50153 16.27122 0.002760 0.011157 -0.004136 4.01215 11.26536 16.27122 -0.002760 -0.011157 -0.004136 3.87340 9.82967 13.05865 0.016488 0.014582 0.001814 7.83755 9.93723 13.05865 -0.016488 -0.014582 0.001814 4.88167 16.05486 8.50817 0.001988 -0.008106 -0.002171 6.82928 3.71204 8.50817 -0.001988 0.008106 -0.002171 7.28819 4.08336 20.43466 0.003959 -0.003628 -0.013781 4.42277 15.68353 20.43466 -0.003959 0.003628 -0.013781 3.93697 6.03900 16.58681 -0.003090 0.003886 0.001061 7.77398 13.72790 16.58681 0.003090 -0.003886 0.001061 7.90290 13.83599 12.56390 0.003217 -0.001107 -0.000022 3.80806 5.93091 12.56390 -0.003217 0.001107 -0.000022 5.16000 16.92916 9.79463 0.002624 0.008325 0.008621 6.55095 2.83774 9.79463 -0.002624 -0.008325 0.008621 7.09862 2.79333 19.60489 -0.004755 -0.004689 -0.012336 4.61233 16.97356 19.60489 0.004755 0.004689 -0.012336 4.26509 6.99068 17.82108 -0.004950 -0.017216 -0.007834 7.44587 12.77621 17.82108 0.004950 0.017216 -0.007834 8.25467 12.85823 11.38239 0.001567 -0.000318 0.002209 3.45628 6.90867 11.38239 -0.001567 0.000318 0.002209 8.21084 5.93098 6.48357 0.003177 -0.005317 -0.004193 3.50012 13.83592 6.48357 -0.003177 0.005317 -0.004193 9.28767 15.94536 14.56226 -0.002211 0.004890 0.002893 2.42328 3.82154 14.56226 0.002211 -0.004890 0.002893 9.49973 6.78836 6.84595 0.002390 0.001260 0.002837 2.21123 12.97853 6.84595 -0.002390 -0.001260 0.002837 10.67715 16.67758 14.76155 -0.000167 0.007479 0.000963 1.03380 3.08932 14.76155 0.000167 -0.007479 0.000963 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.024810 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2025814388 eV energy without entropy= -1372.2025814388 energy(sigma->0) = -1372.20258144 d Force = 0.1306973E-02[ 0.609E-03, 0.200E-02] d Energy = 0.1371369E-02-0.644E-04 d Force = 0.1949302E+01[ 0.196E+01, 0.194E+01] d Ewald = 0.1949302E+01 0.281E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.7147887E-03 (-0.1949633E-01) number of electron 1119.9999998 magnetization augmentation part 70.0349881 magnetization free energy = -0.135031511388E+04 energy without entropy= -0.135031511388E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4155094E-03 (-0.4606507E-03) number of electron 1119.9999998 magnetization augmentation part 70.0350661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9591 0.9591 free energy = -0.135031552939E+04 energy without entropy= -0.135031552939E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2059352E-04 (-0.9334060E-05) number of electron 1119.9999998 magnetization augmentation part 70.0350319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4062 1.0655 1.7469 free energy = -0.135031550879E+04 energy without entropy= -0.135031550879E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2552202E-05 (-0.6448274E-05) number of electron 1119.9999998 magnetization augmentation part 70.0350319 magnetization free energy = -0.135031550624E+04 energy without entropy= -0.135031550624E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5067 2 -39.5067 3 -38.0435 4 -38.0435 5 -39.1800 6 -39.1800 7 -37.6733 8 -37.6733 9 -37.9887 10 -37.9887 11 -37.2447 12 -37.2447 13 -36.9963 14 -36.9963 15 -38.5132 16 -38.5132 17 -41.7722 18 -43.8006 19 -43.3653 20 -41.9154 21 -42.3286 22 -42.3286 23 -41.1453 24 -41.1453 25 -42.1647 26 -42.1647 27 -41.1085 28 -41.1085 29 -40.9349 30 -40.9349 31 -42.6342 32 -42.6342 33 -98.1752 34 -98.1752 35 -97.3184 36 -97.3184 37 -96.4835 38 -96.4835 39 -98.9250 40 -98.9250 41 -98.2837 42 -98.2837 43 -96.3396 44 -96.3396 45 -96.9217 46 -96.9217 47 -98.1422 48 -98.1422 49 -97.1252 50 -97.1252 51 -96.3779 52 -96.3779 53 -96.6099 54 -96.6099 55 -95.9648 56 -95.9648 57 -95.9016 58 -95.9016 59 -95.7742 60 -95.7742 61 -94.3953 62 -94.3953 63 -97.2724 64 -97.2724 65 -77.7821 66 -77.7821 67 -76.1934 68 -76.1934 69 -76.4675 70 -76.4675 71 -77.8975 72 -77.8975 73 -77.8657 74 -77.8657 75 -76.7842 76 -76.7842 77 -76.3749 78 -76.3749 79 -78.3499 80 -78.3499 81 -77.6422 82 -77.6422 83 -76.8338 84 -76.8338 85 -76.1167 86 -76.1167 87 -78.4367 88 -78.4367 89 -77.6458 90 -77.6458 91 -76.9741 92 -76.9741 93 -75.6879 94 -75.6879 95 -78.6979 96 -78.6979 97 -78.1244 98 -78.1244 99 -75.6965 100 -75.6965 101 -76.6844 102 -76.6844 103 -77.6669 104 -77.6669 105 -77.8812 106 -77.8812 107 -76.1970 108 -76.1970 109 -76.5197 110 -76.5197 111 -77.8461 112 -77.8461 113 -77.7842 114 -77.7842 115 -76.9148 116 -76.9148 117 -76.1912 118 -76.1912 119 -78.4926 120 -78.4926 121 -77.6775 122 -77.6775 123 -75.7673 124 -75.7673 125 -76.2762 126 -76.2762 127 -77.4817 128 -77.4817 129 -79.6666 130 -79.6666 131 -78.3724 132 -78.3724 133 -79.3371 134 -79.3371 135 -77.6795 136 -77.6795 137 -78.8161 138 -78.8161 139 -77.0868 140 -77.0868 141 -77.5945 142 -77.5945 143 -77.8637 144 -77.8637 145 -77.3160 146 -77.3160 147 -77.5630 148 -77.5630 149 -76.0901 150 -76.0901 151 -79.0347 152 -79.0347 153 -78.3936 154 -78.3936 155 -76.8523 156 -76.8523 157 -77.7819 158 -77.7819 159 -77.8713 160 -77.8713 161 -78.5227 162 -78.5227 163 -77.3634 164 -77.3634 165 -77.2130 166 -77.2130 167 -78.0613 168 -78.0613 169 -78.8820 170 -78.8820 171 -77.6511 172 -77.6511 173 -42.7156 174 -42.7156 175 -41.7406 176 -41.7406 177 -43.3141 178 -43.3141 179 -41.6081 180 -41.6081 181 -42.2300 182 -42.2300 183 -40.6454 184 -40.6454 185 -42.8775 186 -42.8775 187 -41.0598 188 -41.0598 189 -42.3685 190 -42.3685 191 -39.5499 192 -39.5499 193 -40.7767 194 -40.7767 195 -40.8804 196 -40.8804 197 -42.0711 198 -42.0711 199 -41.1758 200 -41.1758 201 -41.3356 202 -41.3356 203 -41.1896 204 -41.1896 205 -40.7782 206 -40.7782 207 -40.7877 208 -40.7877 209 -39.3810 210 -39.3810 211 -42.6017 212 -42.6017 213 -40.6462 214 -40.6462 215 -41.0629 216 -41.0629 217 -39.4953 218 -39.4953 219 -42.4270 220 -42.4270 221 -42.0780 222 -42.0780 223 -40.8854 224 -40.8854 225 -41.1455 226 -41.1455 227 -41.4826 228 -41.4826 229 -41.8327 230 -41.8327 231 -39.7828 232 -39.7828 233 -41.4534 234 -41.4534 235 -41.0846 236 -41.0846 237 -42.1032 238 -42.1032 239 -41.4640 240 -41.4640 241 -40.9263 242 -40.9263 243 -41.3436 244 -41.3436 245 -41.8747 246 -41.8747 247 -40.1743 248 -40.1743 249 -40.3569 250 -40.3569 251 -41.4476 252 -41.4476 253 -42.3997 254 -42.3997 255 -41.2529 256 -41.2529 257 -42.3904 258 -42.3904 259 -40.9605 260 -40.9605 E-fermi : -1.6296 XC(G=0): -5.0651 alpha+bet : -4.2727 Fermi energy: -1.6295950345 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2251 2.00000 2 -32.2251 2.00000 3 -31.9161 2.00000 4 -31.9161 2.00000 5 -31.2430 2.00000 6 -31.2430 2.00000 7 -30.7605 2.00000 8 -30.7605 2.00000 9 -30.7229 2.00000 10 -30.7229 2.00000 11 -30.4077 2.00000 12 -30.4077 2.00000 13 -29.9685 2.00000 14 -29.9685 2.00000 15 -29.7283 2.00000 16 -29.7283 2.00000 17 -27.3766 2.00000 18 -27.3336 2.00000 19 -26.6964 2.00000 20 -26.6514 2.00000 21 -26.6154 2.00000 22 -26.5753 2.00000 23 -26.5557 2.00000 24 -26.5050 2.00000 25 -25.7552 2.00000 26 -25.6893 2.00000 27 -25.3252 2.00000 28 -25.2524 2.00000 29 -24.8523 2.00000 30 -24.7916 2.00000 31 -24.7176 2.00000 32 -24.6677 2.00000 33 -24.2287 2.00000 34 -24.2050 2.00000 35 -24.0399 2.00000 36 -24.0062 2.00000 37 -23.7598 2.00000 38 -23.6489 2.00000 39 -23.4567 2.00000 40 -23.4547 2.00000 41 -23.3913 2.00000 42 -23.3818 2.00000 43 -23.2586 2.00000 44 -23.2248 2.00000 45 -23.1966 2.00000 46 -23.1776 2.00000 47 -23.1680 2.00000 48 -23.1268 2.00000 49 -23.1115 2.00000 50 -23.0522 2.00000 51 -23.0516 2.00000 52 -23.0416 2.00000 53 -23.0244 2.00000 54 -23.0159 2.00000 55 -22.7753 2.00000 56 -22.7720 2.00000 57 -22.5767 2.00000 58 -22.5584 2.00000 59 -22.5526 2.00000 60 -22.5318 2.00000 61 -22.5295 2.00000 62 -22.5044 2.00000 63 -22.4974 2.00000 64 -22.4874 2.00000 65 -22.4708 2.00000 66 -22.4388 2.00000 67 -22.4314 2.00000 68 -22.4165 2.00000 69 -22.4132 2.00000 70 -22.3786 2.00000 71 -22.3751 2.00000 72 -22.3732 2.00000 73 -22.3621 2.00000 74 -22.3552 2.00000 75 -22.3491 2.00000 76 -22.3280 2.00000 77 -22.3095 2.00000 78 -22.3006 2.00000 79 -22.2927 2.00000 80 -22.2872 2.00000 81 -22.2781 2.00000 82 -22.2443 2.00000 83 -22.2442 2.00000 84 -22.2370 2.00000 85 -22.2158 2.00000 86 -22.2126 2.00000 87 -22.0917 2.00000 88 -22.0573 2.00000 89 -22.0534 2.00000 90 -22.0532 2.00000 91 -21.8784 2.00000 92 -21.8779 2.00000 93 -21.8481 2.00000 94 -21.8068 2.00000 95 -21.6527 2.00000 96 -21.6486 2.00000 97 -21.6173 2.00000 98 -21.5648 2.00000 99 -21.5106 2.00000 100 -21.4918 2.00000 101 -21.4846 2.00000 102 -21.4799 2.00000 103 -21.4452 2.00000 104 -21.4166 2.00000 105 -21.1805 2.00000 106 -21.1760 2.00000 107 -21.1126 2.00000 108 -21.0921 2.00000 109 -21.0085 2.00000 110 -20.9570 2.00000 111 -20.9182 2.00000 112 -20.8685 2.00000 113 -20.6846 2.00000 114 -20.6372 2.00000 115 -20.5898 2.00000 116 -20.5839 2.00000 117 -20.5740 2.00000 118 -20.5557 2.00000 119 -20.5505 2.00000 120 -20.5212 2.00000 121 -20.5024 2.00000 122 -20.4532 2.00000 123 -20.4510 2.00000 124 -20.4335 2.00000 125 -16.9114 2.00000 126 -16.9110 2.00000 127 -16.7295 2.00000 128 -16.7290 2.00000 129 -16.3116 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10.36584 15.27293 0.012852 0.005449 -0.012734 7.95654 8.35913 6.40658 0.003925 -0.007989 0.000136 3.75442 11.40777 6.40658 -0.003925 0.007989 0.000136 9.21169 18.27041 14.49438 0.011601 0.011986 -0.006070 2.49927 1.49649 14.49438 -0.011601 -0.011986 -0.006070 8.34429 9.76260 6.98305 0.009420 0.003952 0.006787 3.36666 10.00430 6.98305 -0.009420 -0.003952 0.006787 9.42975 19.56689 15.38259 0.000628 0.006971 -0.005068 2.28120 0.20001 15.38259 -0.000628 -0.006971 -0.005068 8.72620 14.67615 8.88033 0.003969 0.005759 -0.000712 2.98475 5.09075 8.88033 -0.003969 -0.005759 -0.000712 3.32685 4.92237 20.27101 -0.015457 0.014190 0.012389 8.38411 14.84453 20.27101 0.015457 -0.014190 0.012389 7.73691 4.77381 16.89578 -0.004211 -0.003613 0.002310 3.97404 14.99308 16.89578 0.004211 0.003613 0.002310 4.34174 14.81748 11.99659 -0.007015 0.003209 0.003251 7.36921 4.94941 11.99659 0.007015 -0.003209 0.003251 8.03273 16.04210 8.51556 -0.000541 0.005894 0.001613 3.67822 3.72480 8.51556 0.000541 -0.005894 0.001613 4.50599 3.95021 20.73333 0.016978 -0.010798 0.013901 7.20496 15.81668 20.73333 -0.016978 0.010798 0.013901 6.85863 6.03687 16.51890 0.002846 -0.008067 0.011368 4.85232 13.73003 16.51890 -0.002846 0.008067 0.011368 5.11476 13.54064 12.53704 0.007406 0.015247 -0.010214 6.59619 6.22626 12.53704 -0.007406 -0.015247 -0.010214 3.41772 18.25463 12.47271 0.001252 0.005561 0.003386 8.29323 1.51227 12.47271 -0.001252 -0.005561 0.003386 9.06877 0.86860 17.19424 -0.000161 0.005624 0.004934 2.64219 18.89829 17.19424 0.000161 -0.005624 0.004934 2.30797 8.17830 20.33782 0.025478 0.018104 0.004931 9.40298 11.58859 20.33782 -0.025478 -0.018104 0.004931 10.09741 10.70894 9.02241 -0.003269 0.003008 -0.008844 1.61354 9.05796 9.02241 0.003269 -0.003008 -0.008844 4.07684 19.54391 13.16124 -0.005860 -0.000693 -0.005342 7.63411 0.22299 13.16124 0.005860 0.000693 -0.005342 7.93663 1.60369 16.49171 0.013477 -0.001350 0.013867 3.77432 18.16321 16.49171 -0.013477 0.001350 0.013867 3.58791 8.93923 20.78052 -0.022851 -0.012742 -0.004739 8.12304 10.82767 20.78052 0.022851 0.012742 -0.004739 8.96759 11.45348 8.32595 -0.004377 -0.017884 0.011254 2.74336 8.31341 8.32595 0.004377 0.017884 0.011254 7.41421 18.86994 9.20341 -0.007180 0.003144 0.006994 4.29674 0.89696 9.20341 0.007180 -0.003144 0.006994 3.66848 1.61955 20.23340 0.002660 0.006658 -0.003896 8.04247 18.14735 20.23340 -0.002660 -0.006658 -0.003896 6.43232 8.95595 17.07587 0.011668 0.009982 -0.001398 5.27863 10.81095 17.07587 -0.011668 -0.009982 -0.001398 4.67096 11.13019 12.71862 -0.009603 -0.024191 0.002898 7.04000 8.63671 12.71862 0.009603 0.024191 0.002898 8.54667 18.48071 8.22232 0.000476 -0.003474 -0.009479 3.16428 1.28619 8.22232 -0.000476 0.003474 -0.009479 2.20877 1.20980 20.74161 0.009100 0.001014 -0.009008 9.50219 18.55709 20.74161 -0.009100 -0.001014 -0.009008 7.69875 8.50164 16.27119 0.002599 0.017313 -0.002394 4.01220 11.26526 16.27119 -0.002599 -0.017313 -0.002394 3.87297 9.83029 13.05917 0.022822 0.022517 -0.003207 7.83799 9.93661 13.05917 -0.022822 -0.022517 -0.003207 4.88202 16.05490 8.50786 -0.000994 -0.006968 -0.008196 6.82893 3.71200 8.50786 0.000994 0.006968 -0.008196 7.28825 4.08314 20.43367 0.009894 -0.001515 -0.008512 4.42270 15.68375 20.43367 -0.009894 0.001515 -0.008512 3.93636 6.03883 16.58695 -0.004894 0.003528 -0.006660 7.77459 13.72807 16.58695 0.004894 -0.003528 -0.006660 7.90343 13.83617 12.56367 0.001856 -0.000478 -0.004972 3.80752 5.93073 12.56367 -0.001856 0.000478 -0.004972 5.15987 16.92907 9.79440 0.001844 0.015500 0.010802 6.55108 2.83783 9.79440 -0.001844 -0.015500 0.010802 7.09837 2.79300 19.60418 -0.004138 -0.004391 -0.011066 4.61258 16.97390 19.60418 0.004138 0.004391 -0.011066 4.26454 6.99067 17.82095 -0.005001 -0.019979 -0.008050 7.44641 12.77623 17.82095 0.005001 0.019979 -0.008050 8.25472 12.85823 11.38220 -0.000452 0.003271 0.001860 3.45623 6.90867 11.38220 0.000452 -0.003271 0.001860 8.21104 5.93099 6.48390 0.002875 -0.001758 -0.003542 3.49992 13.83591 6.48390 -0.002875 0.001758 -0.003542 9.28773 15.94621 14.56258 0.001533 0.009594 0.001608 2.42322 3.82069 14.56258 -0.001533 -0.009594 0.001608 9.49989 6.78823 6.84610 0.002558 0.002712 0.003454 2.21107 12.97867 6.84610 -0.002558 -0.002712 0.003454 10.67745 16.67828 14.76181 -0.001728 0.007082 0.000621 1.03351 3.08861 14.76181 0.001728 -0.007082 0.000621 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.042553 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2026910711 eV energy without entropy= -1372.2026910711 energy(sigma->0) = -1372.20269107 d Force = 0.7630101E-04[-0.114E-03, 0.266E-03] d Energy = 0.1096323E-03-0.333E-04 d Force = 0.8553202E+00[ 0.856E+00, 0.854E+00] d Ewald = 0.8553181E+00 0.209E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1418548E-04 (-0.1318468E-01) number of electron 1119.9999998 magnetization augmentation part 70.0345846 magnetization free energy = -0.135031552298E+04 energy without entropy= -0.135031552298E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2824272E-03 (-0.3252850E-03) number of electron 1119.9999998 magnetization augmentation part 70.0348482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9874 0.9874 free energy = -0.135031580541E+04 energy without entropy= -0.135031580541E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1773745E-04 (-0.8082112E-05) number of electron 1119.9999998 magnetization augmentation part 70.0347135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4949 1.0503 1.9395 free energy = -0.135031578767E+04 energy without entropy= -0.135031578767E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.6897753E-06 (-0.5666898E-05) number of electron 1119.9999998 magnetization augmentation part 70.0347135 magnetization free energy = -0.135031578698E+04 energy without entropy= -0.135031578698E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5072 2 -39.5072 3 -38.0432 4 -38.0432 5 -39.1806 6 -39.1806 7 -37.6734 8 -37.6734 9 -37.9885 10 -37.9885 11 -37.2432 12 -37.2432 13 -36.9968 14 -36.9968 15 -38.5128 16 -38.5128 17 -41.7716 18 -43.8014 19 -43.3677 20 -41.9170 21 -42.3283 22 -42.3283 23 -41.1448 24 -41.1448 25 -42.1639 26 -42.1639 27 -41.1093 28 -41.1093 29 -40.9348 30 -40.9348 31 -42.6338 32 -42.6338 33 -98.1766 34 -98.1766 35 -97.3193 36 -97.3193 37 -96.4832 38 -96.4832 39 -98.9238 40 -98.9238 41 -98.2833 42 -98.2833 43 -96.3385 44 -96.3385 45 -96.9210 46 -96.9210 47 -98.1440 48 -98.1440 49 -97.1250 50 -97.1250 51 -96.3777 52 -96.3777 53 -96.6103 54 -96.6103 55 -95.9645 56 -95.9645 57 -95.9017 58 -95.9017 59 -95.7739 60 -95.7739 61 -94.3959 62 -94.3959 63 -97.2718 64 -97.2718 65 -77.7807 66 -77.7807 67 -76.1938 68 -76.1938 69 -76.4659 70 -76.4659 71 -77.8971 72 -77.8971 73 -77.8663 74 -77.8663 75 -76.7872 76 -76.7872 77 -76.3717 78 -76.3717 79 -78.3495 80 -78.3495 81 -77.6425 82 -77.6425 83 -76.8328 84 -76.8328 85 -76.1193 86 -76.1193 87 -78.4363 88 -78.4363 89 -77.6466 90 -77.6466 91 -76.9749 92 -76.9749 93 -75.6856 94 -75.6856 95 -78.6986 96 -78.6986 97 -78.1283 98 -78.1283 99 -75.6951 100 -75.6951 101 -76.6850 102 -76.6850 103 -77.6696 104 -77.6696 105 -77.8793 106 -77.8793 107 -76.1996 108 -76.1996 109 -76.5195 110 -76.5195 111 -77.8466 112 -77.8466 113 -77.7854 114 -77.7854 115 -76.9131 116 -76.9131 117 -76.1934 118 -76.1934 119 -78.4912 120 -78.4912 121 -77.6763 122 -77.6763 123 -75.7635 124 -75.7635 125 -76.2763 126 -76.2763 127 -77.4813 128 -77.4813 129 -79.6675 130 -79.6675 131 -78.3736 132 -78.3736 133 -79.3373 134 -79.3373 135 -77.6782 136 -77.6782 137 -78.8159 138 -78.8159 139 -77.0859 140 -77.0859 141 -77.5947 142 -77.5947 143 -77.8633 144 -77.8633 145 -77.3152 146 -77.3152 147 -77.5628 148 -77.5628 149 -76.0888 150 -76.0888 151 -79.0363 152 -79.0363 153 -78.3938 154 -78.3938 155 -76.8523 156 -76.8523 157 -77.7826 158 -77.7826 159 -77.8703 160 -77.8703 161 -78.5226 162 -78.5226 163 -77.3639 164 -77.3639 165 -77.2123 166 -77.2123 167 -78.0608 168 -78.0608 169 -78.8820 170 -78.8820 171 -77.6502 172 -77.6502 173 -42.7187 174 -42.7187 175 -41.7402 176 -41.7402 177 -43.3119 178 -43.3119 179 -41.6108 180 -41.6108 181 -42.2296 182 -42.2296 183 -40.6452 184 -40.6452 185 -42.8761 186 -42.8761 187 -41.0599 188 -41.0599 189 -42.3680 190 -42.3680 191 -39.5445 192 -39.5445 193 -40.7773 194 -40.7773 195 -40.8793 196 -40.8793 197 -42.0716 198 -42.0716 199 -41.1721 200 -41.1721 201 -41.3372 202 -41.3372 203 -41.1911 204 -41.1911 205 -40.7773 206 -40.7773 207 -40.7859 208 -40.7859 209 -39.3811 210 -39.3811 211 -42.6033 212 -42.6033 213 -40.6454 214 -40.6454 215 -41.0639 216 -41.0639 217 -39.4929 218 -39.4929 219 -42.4307 220 -42.4307 221 -42.0766 222 -42.0766 223 -40.8845 224 -40.8845 225 -41.1481 226 -41.1481 227 -41.4828 228 -41.4828 229 -41.8335 230 -41.8335 231 -39.7843 232 -39.7843 233 -41.4554 234 -41.4554 235 -41.0833 236 -41.0833 237 -42.1033 238 -42.1033 239 -41.4661 240 -41.4661 241 -40.9250 242 -40.9250 243 -41.3430 244 -41.3430 245 -41.8718 246 -41.8718 247 -40.1748 248 -40.1748 249 -40.3597 250 -40.3597 251 -41.4468 252 -41.4468 253 -42.3995 254 -42.3995 255 -41.2521 256 -41.2521 257 -42.3896 258 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-15.6056 2.00000 141 -15.5455 2.00000 142 -15.5454 2.00000 143 -15.4544 2.00000 144 -15.4542 2.00000 145 -15.4357 2.00000 146 -15.4356 2.00000 147 -15.4111 2.00000 148 -15.4106 2.00000 149 -15.2482 2.00000 150 -15.2476 2.00000 151 -14.7988 2.00000 152 -14.7981 2.00000 153 -14.7791 2.00000 154 -14.7784 2.00000 155 -14.7542 2.00000 156 -14.7533 2.00000 157 -14.2864 2.00000 158 -14.2856 2.00000 159 -14.2812 2.00000 160 -14.2808 2.00000 161 -14.2595 2.00000 162 -14.2593 2.00000 163 -14.2529 2.00000 164 -14.2521 2.00000 165 -14.2342 2.00000 166 -14.2340 2.00000 167 -14.1906 2.00000 168 -14.1902 2.00000 169 -14.1232 2.00000 170 -14.1230 2.00000 171 -13.9290 2.00000 172 -13.9286 2.00000 173 -13.9075 2.00000 174 -13.9062 2.00000 175 -13.8924 2.00000 176 -13.8918 2.00000 177 -13.5190 2.00000 178 -13.5185 2.00000 179 -13.5007 2.00000 180 -13.5002 2.00000 181 -13.4466 2.00000 182 -13.4461 2.00000 183 -13.3080 2.00000 184 -13.3074 2.00000 185 -13.2481 2.00000 186 -13.2475 2.00000 187 -13.2432 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12.53731 0.007781 0.013274 -0.006034 6.59610 6.22594 12.53731 -0.007781 -0.013274 -0.006034 3.41743 18.25480 12.47264 0.000642 0.005477 0.001915 8.29352 1.51210 12.47264 -0.000642 -0.005477 0.001915 9.06903 0.86898 17.19455 -0.004223 0.005571 0.003187 2.64192 18.89791 17.19455 0.004223 -0.005571 0.003187 2.30789 8.17829 20.33772 0.025354 0.017037 0.005312 9.40306 11.58860 20.33772 -0.025354 -0.017037 0.005312 10.09682 10.70886 9.02209 -0.001962 0.003238 -0.008440 1.61413 9.05803 9.02209 0.001962 -0.003238 -0.008440 4.07693 19.54353 13.16120 -0.006182 0.001156 -0.006137 7.63403 0.22337 13.16120 0.006182 -0.001156 -0.006137 7.93681 1.60421 16.49203 0.013020 0.003106 0.012400 3.77414 18.16269 16.49203 -0.013020 -0.003106 0.012400 3.58800 8.93912 20.78054 -0.026012 -0.013226 -0.006875 8.12295 10.82778 20.78054 0.026012 0.013226 -0.006875 8.96643 11.45328 8.32654 -0.005383 -0.011244 0.008502 2.74452 8.31362 8.32654 0.005383 0.011244 0.008502 7.41408 18.86980 9.20374 -0.002817 0.004955 0.005387 4.29688 0.89710 9.20374 0.002817 -0.004955 0.005387 3.66855 1.61991 20.23245 0.001202 0.006476 -0.003287 8.04240 18.14698 20.23245 -0.001202 -0.006476 -0.003287 6.43238 8.95595 17.07553 0.005141 0.008277 0.001566 5.27857 10.81095 17.07553 -0.005141 -0.008277 0.001566 4.67172 11.13044 12.71875 -0.009043 -0.022081 0.004389 7.03923 8.63645 12.71875 0.009043 0.022081 0.004389 8.54666 18.48117 8.22247 0.000467 -0.004302 -0.010354 3.16429 1.28573 8.22247 -0.000467 0.004302 -0.010354 2.20927 1.20959 20.74151 0.006409 0.003644 -0.007489 9.50168 18.55731 20.74151 -0.006409 -0.003644 -0.007489 7.69875 8.50189 16.27115 0.005178 0.013472 -0.004912 4.01221 11.26501 16.27115 -0.005178 -0.013472 -0.004912 3.87285 9.83099 13.05955 0.024213 0.023938 -0.004770 7.83810 9.93591 13.05955 -0.024213 -0.023938 -0.004770 4.88228 16.05486 8.50754 -0.001561 -0.006634 -0.008428 6.82867 3.71203 8.50754 0.001561 0.006634 -0.008428 7.28840 4.08296 20.43282 0.016563 0.000637 -0.002971 4.42255 15.68394 20.43282 -0.016563 -0.000637 -0.002971 3.93585 6.03874 16.58700 -0.003727 0.003080 -0.002808 7.77511 13.72816 16.58700 0.003727 -0.003080 -0.002808 7.90386 13.83630 12.56345 0.001009 0.000243 -0.005257 3.80709 5.93060 12.56345 -0.001009 -0.000243 -0.005257 5.15979 16.92915 9.79432 0.002319 0.006853 0.006928 6.55116 2.83775 9.79432 -0.002319 -0.006853 0.006928 7.09814 2.79269 19.60352 -0.005158 0.000593 -0.008526 4.61281 16.97420 19.60352 0.005158 -0.000593 -0.008526 4.26407 6.99046 17.82078 -0.003696 -0.006697 -0.003418 7.44688 12.77644 17.82078 0.003696 0.006697 -0.003418 8.25475 12.85827 11.38207 -0.001546 0.004858 0.001204 3.45620 6.90863 11.38207 0.001546 -0.004858 0.001204 8.21122 5.93098 6.48413 0.002078 -0.000951 -0.003522 3.49973 13.83592 6.48413 -0.002078 0.000951 -0.003522 9.28779 15.94695 14.56284 0.002970 0.010864 0.001460 2.42316 3.81994 14.56284 -0.002970 -0.010864 0.001460 9.50003 6.78815 6.84625 0.000510 0.003673 0.003743 2.21092 12.97874 6.84625 -0.000510 -0.003673 0.003743 10.67766 16.67889 14.76202 -0.001659 0.006401 0.001165 1.03329 3.08800 14.76202 0.001659 -0.006401 0.001165 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.047020 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2034090636 eV energy without entropy= -1372.2034090636 energy(sigma->0) = -1372.20340906 d Force = 0.6527066E-03[ 0.489E-03, 0.816E-03] d Energy = 0.7179924E-03-0.653E-04 d Force =-0.7146675E+00[-0.715E+00,-0.715E+00] d Ewald =-0.7146678E+00 0.276E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000718 1 .order -0.000653 -0.000816 -0.000489 (g-gl).g = 0.467E-02 g.g = 0.455E-02 gl.gl = 0.902E-02 g(Force) = 0.455E-02 g(Stress)= 0.000E+00 ortho =-0.855E-03 gamma = 0.51777 trial = 0.19886 opt step = 0.30403 (harmonic = 0.49692) maximal distance =0.00176830 next E = -1372.203548 (d E = -0.00086) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.5735921E-04 (-0.3707264E-02) number of electron 1119.9999998 magnetization augmentation part 70.0344128 magnetization free energy = -0.135031573031E+04 energy without entropy= -0.135031573031E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.8025153E-04 (-0.9347602E-04) number of electron 1119.9999998 magnetization augmentation part 70.0345785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0001 1.0001 free energy = -0.135031581056E+04 energy without entropy= -0.135031581056E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.4948815E-05 (-0.2147714E-05) number of electron 1119.9999998 magnetization augmentation part 70.0345785 magnetization free energy = -0.135031580561E+04 energy without entropy= -0.135031580561E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5073 2 -39.5073 3 -38.0432 4 -38.0432 5 -39.1810 6 -39.1810 7 -37.6735 8 -37.6735 9 -37.9884 10 -37.9884 11 -37.2426 12 -37.2426 13 -36.9970 14 -36.9970 15 -38.5125 16 -38.5125 17 -41.7716 18 -43.8017 19 -43.3688 20 -41.9177 21 -42.3281 22 -42.3281 23 -41.1445 24 -41.1445 25 -42.1636 26 -42.1636 27 -41.1098 28 -41.1098 29 -40.9346 30 -40.9346 31 -42.6336 32 -42.6336 33 -98.1766 34 -98.1766 35 -97.3192 36 -97.3192 37 -96.4831 38 -96.4831 39 -98.9240 40 -98.9240 41 -98.2834 42 -98.2834 43 -96.3385 44 -96.3385 45 -96.9210 46 -96.9210 47 -98.1438 48 -98.1438 49 -97.1249 50 -97.1249 51 -96.3775 52 -96.3775 53 -96.6105 54 -96.6105 55 -95.9645 56 -95.9645 57 -95.9018 58 -95.9018 59 -95.7738 60 -95.7738 61 -94.3958 62 -94.3958 63 -97.2714 64 -97.2714 65 -77.7792 66 -77.7792 67 -76.1940 68 -76.1940 69 -76.4651 70 -76.4651 71 -77.8961 72 -77.8961 73 -77.8663 74 -77.8663 75 -76.7879 76 -76.7879 77 -76.3696 78 -76.3696 79 -78.3498 80 -78.3498 81 -77.6423 82 -77.6423 83 -76.8329 84 -76.8329 85 -76.1189 86 -76.1189 87 -78.4364 88 -78.4364 89 -77.6474 90 -77.6474 91 -76.9758 92 -76.9758 93 -75.6848 94 -75.6848 95 -78.6982 96 -78.6982 97 -78.1320 98 -78.1320 99 -75.6952 100 -75.6952 101 -76.6860 102 -76.6860 103 -77.6712 104 -77.6712 105 -77.8777 106 -77.8777 107 -76.2014 108 -76.2014 109 -76.5187 110 -76.5187 111 -77.8477 112 -77.8477 113 -77.7863 114 -77.7863 115 -76.9128 116 -76.9128 117 -76.1954 118 -76.1954 119 -78.4905 120 -78.4905 121 -77.6752 122 -77.6752 123 -75.7608 124 -75.7608 125 -76.2759 126 -76.2759 127 -77.4808 128 -77.4808 129 -79.6685 130 -79.6685 131 -78.3743 132 -78.3743 133 -79.3375 134 -79.3375 135 -77.6780 136 -77.6780 137 -78.8159 138 -78.8159 139 -77.0864 140 -77.0864 141 -77.5949 142 -77.5949 143 -77.8623 144 -77.8623 145 -77.3153 146 -77.3153 147 -77.5619 148 -77.5619 149 -76.0882 150 -76.0882 151 -79.0375 152 -79.0375 153 -78.3941 154 -78.3941 155 -76.8528 156 -76.8528 157 -77.7827 158 -77.7827 159 -77.8696 160 -77.8696 161 -78.5223 162 -78.5223 163 -77.3640 164 -77.3640 165 -77.2122 166 -77.2122 167 -78.0608 168 -78.0608 169 -78.8819 170 -78.8819 171 -77.6498 172 -77.6498 173 -42.7206 174 -42.7206 175 -41.7399 176 -41.7399 177 -43.3105 178 -43.3105 179 -41.6121 180 -41.6121 181 -42.2293 182 -42.2293 183 -40.6452 184 -40.6452 185 -42.8752 186 -42.8752 187 -41.0607 188 -41.0607 189 -42.3674 190 -42.3674 191 -39.5411 192 -39.5411 193 -40.7776 194 -40.7776 195 -40.8785 196 -40.8785 197 -42.0719 198 -42.0719 199 -41.1704 200 -41.1704 201 -41.3381 202 -41.3381 203 -41.1919 204 -41.1919 205 -40.7770 206 -40.7770 207 -40.7851 208 -40.7851 209 -39.3813 210 -39.3813 211 -42.6035 212 -42.6035 213 -40.6451 214 -40.6451 215 -41.0648 216 -41.0648 217 -39.4916 218 -39.4916 219 -42.4327 220 -42.4327 221 -42.0760 222 -42.0760 223 -40.8847 224 -40.8847 225 -41.1493 226 -41.1493 227 -41.4836 228 -41.4836 229 -41.8336 230 -41.8336 231 -39.7850 232 -39.7850 233 -41.4562 234 -41.4562 235 -41.0827 236 -41.0827 237 -42.1035 238 -42.1035 239 -41.4670 240 -41.4670 241 -40.9242 242 -40.9242 243 -41.3427 244 -41.3427 245 -41.8700 246 -41.8700 247 -40.1751 248 -40.1751 249 -40.3615 250 -40.3615 251 -41.4465 252 -41.4465 253 -42.3993 254 -42.3993 255 -41.2512 256 -41.2512 257 -42.3892 258 -42.3892 259 -40.9597 260 -40.9597 E-fermi : -1.6288 XC(G=0): -5.0630 alpha+bet : -4.2727 Fermi energy: -1.6288215062 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2256 2.00000 2 -32.2256 2.00000 3 -31.9171 2.00000 4 -31.9171 2.00000 5 -31.2423 2.00000 6 -31.2423 2.00000 7 -30.7602 2.00000 8 -30.7602 2.00000 9 -30.7226 2.00000 10 -30.7226 2.00000 11 -30.4079 2.00000 12 -30.4078 2.00000 13 -29.9664 2.00000 14 -29.9664 2.00000 15 -29.7289 2.00000 16 -29.7289 2.00000 17 -27.3801 2.00000 18 -27.3371 2.00000 19 -26.6971 2.00000 20 -26.6521 2.00000 21 -26.6131 2.00000 22 -26.5700 2.00000 23 -26.5533 2.00000 24 -26.4996 2.00000 25 -25.7525 2.00000 26 -25.6864 2.00000 27 -25.3265 2.00000 28 -25.2538 2.00000 29 -24.8530 2.00000 30 -24.7925 2.00000 31 -24.7189 2.00000 32 -24.6688 2.00000 33 -24.2297 2.00000 34 -24.2060 2.00000 35 -24.0397 2.00000 36 -24.0058 2.00000 37 -23.7626 2.00000 38 -23.6523 2.00000 39 -23.4564 2.00000 40 -23.4545 2.00000 41 -23.3909 2.00000 42 -23.3814 2.00000 43 -23.2593 2.00000 44 -23.2250 2.00000 45 -23.1965 2.00000 46 -23.1781 2.00000 47 -23.1679 2.00000 48 -23.1275 2.00000 49 -23.1118 2.00000 50 -23.0541 2.00000 51 -23.0540 2.00000 52 -23.0431 2.00000 53 -23.0260 2.00000 54 -23.0157 2.00000 55 -22.7745 2.00000 56 -22.7713 2.00000 57 -22.5763 2.00000 58 -22.5568 2.00000 59 -22.5531 2.00000 60 -22.5305 2.00000 61 -22.5271 2.00000 62 -22.5023 2.00000 63 -22.4987 2.00000 64 -22.4866 2.00000 65 -22.4705 2.00000 66 -22.4386 2.00000 67 -22.4309 2.00000 68 -22.4166 2.00000 69 -22.4124 2.00000 70 -22.3812 2.00000 71 -22.3764 2.00000 72 -22.3756 2.00000 73 -22.3645 2.00000 74 -22.3554 2.00000 75 -22.3485 2.00000 76 -22.3272 2.00000 77 -22.3090 2.00000 78 -22.2996 2.00000 79 -22.2884 2.00000 80 -22.2856 2.00000 81 -22.2757 2.00000 82 -22.2457 2.00000 83 -22.2456 2.00000 84 -22.2339 2.00000 85 -22.2149 2.00000 86 -22.2084 2.00000 87 -22.0907 2.00000 88 -22.0572 2.00000 89 -22.0544 2.00000 90 -22.0533 2.00000 91 -21.8791 2.00000 92 -21.8786 2.00000 93 -21.8476 2.00000 94 -21.8063 2.00000 95 -21.6490 2.00000 96 -21.6447 2.00000 97 -21.6176 2.00000 98 -21.5631 2.00000 99 -21.5135 2.00000 100 -21.4928 2.00000 101 -21.4832 2.00000 102 -21.4789 2.00000 103 -21.4414 2.00000 104 -21.4128 2.00000 105 -21.1797 2.00000 106 -21.1757 2.00000 107 -21.1123 2.00000 108 -21.0918 2.00000 109 -21.0106 2.00000 110 -20.9596 2.00000 111 -20.9172 2.00000 112 -20.8672 2.00000 113 -20.6885 2.00000 114 -20.6434 2.00000 115 -20.5886 2.00000 116 -20.5816 2.00000 117 -20.5781 2.00000 118 -20.5588 2.00000 119 -20.5486 2.00000 120 -20.5175 2.00000 121 -20.4983 2.00000 122 -20.4510 2.00000 123 -20.4474 2.00000 124 -20.4345 2.00000 125 -16.9106 2.00000 126 -16.9102 2.00000 127 -16.7291 2.00000 128 -16.7285 2.00000 129 -16.3118 2.00000 130 -16.3110 2.00000 131 -16.0011 2.00000 132 -16.0010 2.00000 133 -15.7798 2.00000 134 -15.7795 2.00000 135 -15.6817 2.00000 136 -15.6813 2.00000 137 -15.6555 2.00000 138 -15.6550 2.00000 139 -15.6061 2.00000 140 -15.6057 2.00000 141 -15.5454 2.00000 142 -15.5454 2.00000 143 -15.4547 2.00000 144 -15.4545 2.00000 145 -15.4357 2.00000 146 -15.4356 2.00000 147 -15.4114 2.00000 148 -15.4109 2.00000 149 -15.2485 2.00000 150 -15.2479 2.00000 151 -14.7985 2.00000 152 -14.7978 2.00000 153 -14.7788 2.00000 154 -14.7781 2.00000 155 -14.7539 2.00000 156 -14.7530 2.00000 157 -14.2863 2.00000 158 -14.2855 2.00000 159 -14.2811 2.00000 160 -14.2807 2.00000 161 -14.2595 2.00000 162 -14.2592 2.00000 163 -14.2528 2.00000 164 -14.2521 2.00000 165 -14.2341 2.00000 166 -14.2339 2.00000 167 -14.1905 2.00000 168 -14.1901 2.00000 169 -14.1232 2.00000 170 -14.1230 2.00000 171 -13.9291 2.00000 172 -13.9287 2.00000 173 -13.9076 2.00000 174 -13.9062 2.00000 175 -13.8925 2.00000 176 -13.8919 2.00000 177 -13.5183 2.00000 178 -13.5179 2.00000 179 -13.5000 2.00000 180 -13.4996 2.00000 181 -13.4460 2.00000 182 -13.4455 2.00000 183 -13.3081 2.00000 184 -13.3076 2.00000 185 -13.2482 2.00000 186 -13.2476 2.00000 187 -13.2426 2.00000 188 -13.1230 2.00000 189 -13.1228 2.00000 190 -13.0703 2.00000 191 -12.6661 2.00000 192 -12.5005 2.00000 193 -12.4814 2.00000 194 -12.3891 2.00000 195 -12.2489 2.00000 196 -12.2141 2.00000 197 -12.0000 2.00000 198 -11.9622 2.00000 199 -11.8338 2.00000 200 -11.7865 2.00000 201 -11.6495 2.00000 202 -11.4726 2.00000 203 -11.4548 2.00000 204 -11.3808 2.00000 205 -11.3724 2.00000 206 -11.2876 2.00000 207 -11.2015 2.00000 208 -11.1961 2.00000 209 -11.1701 2.00000 210 -11.1197 2.00000 211 -11.0880 2.00000 212 -11.0572 2.00000 213 -11.0404 2.00000 214 -11.0197 2.00000 215 -10.8654 2.00000 216 -10.8628 2.00000 217 -10.8443 2.00000 218 -10.7858 2.00000 219 -10.7186 2.00000 220 -10.6453 2.00000 221 -10.6420 2.00000 222 -10.6283 2.00000 223 -10.5940 2.00000 224 -10.5881 2.00000 225 -10.5677 2.00000 226 -10.5564 2.00000 227 -10.5112 2.00000 228 -10.4840 2.00000 229 -10.4006 2.00000 230 -10.3822 2.00000 231 -10.3519 2.00000 232 -10.3405 2.00000 233 -10.3372 2.00000 234 -10.3216 2.00000 235 -10.2916 2.00000 236 -10.2524 2.00000 237 -10.2422 2.00000 238 -10.1608 2.00000 239 -10.1534 2.00000 240 -10.1504 2.00000 241 -10.0833 2.00000 242 -10.0594 2.00000 243 -10.0455 2.00000 244 -10.0339 2.00000 245 -9.9856 2.00000 246 -9.9854 2.00000 247 -9.9477 2.00000 248 -9.9327 2.00000 249 -9.9322 2.00000 250 -9.9097 2.00000 251 -9.8522 2.00000 252 -9.8455 2.00000 253 -9.8205 2.00000 254 -9.8026 2.00000 255 -9.7059 2.00000 256 -9.6737 2.00000 257 -9.6582 2.00000 258 -9.6473 2.00000 259 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8.22255 -0.000438 0.004762 -0.010886 2.20954 1.20948 20.74145 0.005061 0.005032 -0.006684 9.50141 18.55742 20.74145 -0.005061 -0.005032 -0.006684 7.69874 8.50202 16.27112 0.006477 0.011514 -0.006194 4.01221 11.26488 16.27112 -0.006477 -0.011514 -0.006194 3.87279 9.83136 13.05975 0.024905 0.024617 -0.005364 7.83817 9.93554 13.05975 -0.024905 -0.024617 -0.005364 4.88242 16.05484 8.50737 -0.001892 -0.006474 -0.008557 6.82853 3.71205 8.50737 0.001892 0.006474 -0.008557 7.28848 4.08286 20.43237 0.019933 0.001798 -0.000114 4.42248 15.68403 20.43237 -0.019933 -0.001798 -0.000114 3.93557 6.03868 16.58703 -0.003096 0.002864 -0.000927 7.77538 13.72821 16.58703 0.003096 -0.002864 -0.000927 7.90409 13.83637 12.56333 0.000577 0.000685 -0.005522 3.80686 5.93053 12.56333 -0.000577 -0.000685 -0.005522 5.15974 16.92920 9.79428 0.002570 0.002553 0.004967 6.55121 2.83770 9.79428 -0.002570 -0.002553 0.004967 7.09802 2.79253 19.60318 -0.005806 0.003430 -0.007194 4.61293 16.97437 19.60318 0.005806 -0.003430 -0.007194 4.26382 6.99035 17.82069 -0.002946 0.000143 -0.001095 7.44713 12.77655 17.82069 0.002946 -0.000143 -0.001095 8.25477 12.85828 11.38200 -0.002273 0.005866 0.000855 3.45618 6.90861 11.38200 0.002273 -0.005866 0.000855 8.21132 5.93098 6.48424 0.001635 -0.000547 -0.003546 3.49964 13.83592 6.48424 -0.001635 0.000547 -0.003546 9.28783 15.94735 14.56298 0.003558 0.011245 0.001444 2.42313 3.81955 14.56298 -0.003558 -0.011245 0.001444 9.50011 6.78811 6.84632 -0.000566 0.004156 0.003875 2.21084 12.97878 6.84632 0.000566 -0.004156 0.003875 10.67777 16.67922 14.76213 -0.001722 0.006041 0.001335 1.03318 3.08768 14.76213 0.001722 -0.006041 0.001335 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.044257 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2036588958 eV energy without entropy= -1372.2036588958 energy(sigma->0) = -1372.20365890 d Force = 0.2324383E-03[ 0.206E-03, 0.259E-03] d Energy = 0.2498322E-03-0.174E-04 d Force =-0.3778730E+00[-0.378E+00,-0.378E+00] d Ewald =-0.3778751E+00 0.210E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.5083019E-03 (-0.1457534E-01) number of electron 1119.9999997 magnetization augmentation part 70.0340257 magnetization free energy = -0.135031530226E+04 energy without entropy= -0.135031530226E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2988617E-03 (-0.3485954E-03) number of electron 1119.9999997 magnetization augmentation part 70.0343243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0104 1.0104 free energy = -0.135031560112E+04 energy without entropy= -0.135031560112E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1845857E-04 (-0.9385657E-05) number of electron 1119.9999997 magnetization augmentation part 70.0342021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4928 1.0617 1.9239 free energy = -0.135031558266E+04 energy without entropy= -0.135031558266E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2649656E-05 (-0.5566568E-05) number of electron 1119.9999997 magnetization augmentation part 70.0342021 magnetization free energy = -0.135031558001E+04 energy without entropy= -0.135031558001E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5075 2 -39.5075 3 -38.0430 4 -38.0430 5 -39.1818 6 -39.1818 7 -37.6737 8 -37.6737 9 -37.9880 10 -37.9880 11 -37.2409 12 -37.2409 13 -36.9975 14 -36.9975 15 -38.5118 16 -38.5118 17 -41.7713 18 -43.8027 19 -43.3723 20 -41.9197 21 -42.3274 22 -42.3274 23 -41.1438 24 -41.1438 25 -42.1626 26 -42.1626 27 -41.1116 28 -41.1116 29 -40.9340 30 -40.9340 31 -42.6335 32 -42.6335 33 -98.1784 34 -98.1784 35 -97.3211 36 -97.3211 37 -96.4821 38 -96.4821 39 -98.9225 40 -98.9225 41 -98.2830 42 -98.2830 43 -96.3376 44 -96.3376 45 -96.9198 46 -96.9198 47 -98.1464 48 -98.1464 49 -97.1247 50 -97.1247 51 -96.3773 52 -96.3773 53 -96.6109 54 -96.6109 55 -95.9640 56 -95.9640 57 -95.9017 58 -95.9017 59 -95.7736 60 -95.7736 61 -94.3966 62 -94.3966 63 -97.2707 64 -97.2707 65 -77.7783 66 -77.7783 67 -76.1952 68 -76.1952 69 -76.4621 70 -76.4621 71 -77.8966 72 -77.8966 73 -77.8670 74 -77.8670 75 -76.7929 76 -76.7929 77 -76.3656 78 -76.3656 79 -78.3491 80 -78.3491 81 -77.6431 82 -77.6431 83 -76.8317 84 -76.8317 85 -76.1224 86 -76.1224 87 -78.4363 88 -78.4363 89 -77.6481 90 -77.6481 91 -76.9771 92 -76.9771 93 -75.6814 94 -75.6814 95 -78.6992 96 -78.6992 97 -78.1352 98 -78.1352 99 -75.6930 100 -75.6930 101 -76.6862 102 -76.6862 103 -77.6742 104 -77.6742 105 -77.8764 106 -77.8764 107 -76.2041 108 -76.2041 109 -76.5185 110 -76.5185 111 -77.8483 112 -77.8483 113 -77.7874 114 -77.7874 115 -76.9112 116 -76.9112 117 -76.1966 118 -76.1966 119 -78.4887 120 -78.4887 121 -77.6741 122 -77.6741 123 -75.7578 124 -75.7578 125 -76.2762 126 -76.2762 127 -77.4808 128 -77.4808 129 -79.6696 130 -79.6696 131 -78.3754 132 -78.3754 133 -79.3375 134 -79.3375 135 -77.6769 136 -77.6769 137 -78.8153 138 -78.8153 139 -77.0844 140 -77.0844 141 -77.5948 142 -77.5948 143 -77.8627 144 -77.8627 145 -77.3141 146 -77.3141 147 -77.5632 148 -77.5632 149 -76.0872 150 -76.0872 151 -79.0387 152 -79.0387 153 -78.3941 154 -78.3941 155 -76.8532 156 -76.8532 157 -77.7825 158 -77.7825 159 -77.8700 160 -77.8700 161 -78.5220 162 -78.5220 163 -77.3649 164 -77.3649 165 -77.2112 166 -77.2112 167 -78.0599 168 -78.0599 169 -78.8819 170 -78.8819 171 -77.6491 172 -77.6491 173 -42.7243 174 -42.7243 175 -41.7396 176 -41.7396 177 -43.3091 178 -43.3091 179 -41.6148 180 -41.6148 181 -42.2289 182 -42.2289 183 -40.6453 184 -40.6453 185 -42.8738 186 -42.8738 187 -41.0608 188 -41.0608 189 -42.3667 190 -42.3667 191 -39.5357 192 -39.5357 193 -40.7783 194 -40.7783 195 -40.8771 196 -40.8771 197 -42.0720 198 -42.0720 199 -41.1661 200 -41.1661 201 -41.3395 202 -41.3395 203 -41.1932 204 -41.1932 205 -40.7761 206 -40.7761 207 -40.7839 208 -40.7839 209 -39.3814 210 -39.3814 211 -42.6059 212 -42.6059 213 -40.6444 214 -40.6444 215 -41.0665 216 -41.0665 217 -39.4887 218 -39.4887 219 -42.4366 220 -42.4366 221 -42.0745 222 -42.0745 223 -40.8840 224 -40.8840 225 -41.1509 226 -41.1509 227 -41.4838 228 -41.4838 229 -41.8347 230 -41.8347 231 -39.7873 232 -39.7873 233 -41.4574 234 -41.4574 235 -41.0819 236 -41.0819 237 -42.1032 238 -42.1032 239 -41.4697 240 -41.4697 241 -40.9226 242 -40.9226 243 -41.3421 244 -41.3421 245 -41.8669 246 -41.8669 247 -40.1762 248 -40.1762 249 -40.3637 250 -40.3637 251 -41.4457 252 -41.4457 253 -42.3993 254 -42.3993 255 -41.2508 256 -41.2508 257 -42.3882 258 -42.3882 259 -40.9588 260 -40.9588 E-fermi : -1.6275 XC(G=0): -5.0607 alpha+bet : -4.2727 Fermi energy: -1.6275019468 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2258 2.00000 2 -32.2258 2.00000 3 -31.9179 2.00000 4 -31.9179 2.00000 5 -31.2416 2.00000 6 -31.2416 2.00000 7 -30.7601 2.00000 8 -30.7600 2.00000 9 -30.7222 2.00000 10 -30.7222 2.00000 11 -30.4081 2.00000 12 -30.4081 2.00000 13 -29.9648 2.00000 14 -29.9648 2.00000 15 -29.7294 2.00000 16 -29.7294 2.00000 17 -27.3822 2.00000 18 -27.3391 2.00000 19 -26.6977 2.00000 20 -26.6526 2.00000 21 -26.6119 2.00000 22 -26.5673 2.00000 23 -26.5521 2.00000 24 -26.4967 2.00000 25 -25.7514 2.00000 26 -25.6852 2.00000 27 -25.3269 2.00000 28 -25.2542 2.00000 29 -24.8531 2.00000 30 -24.7927 2.00000 31 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2.00000 225 -10.5675 2.00000 226 -10.5565 2.00000 227 -10.5115 2.00000 228 -10.4838 2.00000 229 -10.4013 2.00000 230 -10.3825 2.00000 231 -10.3525 2.00000 232 -10.3407 2.00000 233 -10.3378 2.00000 234 -10.3215 2.00000 235 -10.2922 2.00000 236 -10.2527 2.00000 237 -10.2427 2.00000 238 -10.1614 2.00000 239 -10.1537 2.00000 240 -10.1507 2.00000 241 -10.0832 2.00000 242 -10.0586 2.00000 243 -10.0463 2.00000 244 -10.0346 2.00000 245 -9.9859 2.00000 246 -9.9857 2.00000 247 -9.9485 2.00000 248 -9.9329 2.00000 249 -9.9324 2.00000 250 -9.9103 2.00000 251 -9.8518 2.00000 252 -9.8458 2.00000 253 -9.8207 2.00000 254 -9.8022 2.00000 255 -9.7061 2.00000 256 -9.6750 2.00000 257 -9.6593 2.00000 258 -9.6481 2.00000 259 -9.6190 2.00000 260 -9.5595 2.00000 261 -9.5470 2.00000 262 -9.5321 2.00000 263 -9.4803 2.00000 264 -9.4508 2.00000 265 -9.4453 2.00000 266 -9.4200 2.00000 267 -9.4108 2.00000 268 -9.3853 2.00000 269 -9.3500 2.00000 270 -9.3338 2.00000 271 -9.3316 2.00000 272 -9.3123 2.00000 273 -9.1695 2.00000 274 -9.1257 2.00000 275 -9.1075 2.00000 276 -9.0960 2.00000 277 -9.0108 2.00000 278 -9.0063 2.00000 279 -8.9206 2.00000 280 -8.8918 2.00000 281 -8.8524 2.00000 282 -8.8444 2.00000 283 -8.8099 2.00000 284 -8.7439 2.00000 285 -8.7201 2.00000 286 -8.7015 2.00000 287 -8.6102 2.00000 288 -8.5075 2.00000 289 -8.4811 2.00000 290 -8.4798 2.00000 291 -8.4771 2.00000 292 -8.3866 2.00000 293 -8.3228 2.00000 294 -8.2760 2.00000 295 -8.2451 2.00000 296 -8.2057 2.00000 297 -8.1894 2.00000 298 -8.1893 2.00000 299 -8.1174 2.00000 300 -8.0918 2.00000 301 -8.0587 2.00000 302 -8.0209 2.00000 303 -8.0185 2.00000 304 -7.9715 2.00000 305 -7.9523 2.00000 306 -7.9363 2.00000 307 -7.9151 2.00000 308 -7.8174 2.00000 309 -7.7924 2.00000 310 -7.7874 2.00000 311 -7.7448 2.00000 312 -7.7151 2.00000 313 -7.7137 2.00000 314 -7.6399 2.00000 315 -7.6331 2.00000 316 -7.5844 2.00000 317 -7.5722 2.00000 318 -7.5634 2.00000 319 -7.5514 2.00000 320 -7.4554 2.00000 321 -7.4362 2.00000 322 -7.3728 2.00000 323 -7.3605 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----------------------------------------------------------------------------------------------- 0.922E-08 0.128E-06 -.653E+02 -.725E-12 0.470E-12 -.594E-11 -.178E-13 0.000E+00 0.652E+02 -.187E-10 0.955E-11 -.263E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.90651 5.52618 6.68102 0.002373 -0.000697 0.009921 6.80444 14.24072 6.68102 -0.002373 0.000697 0.009921 5.67919 15.93986 14.58776 0.001636 0.001431 -0.002370 6.03176 3.82704 14.58776 -0.001636 -0.001431 -0.002370 10.77337 15.98940 6.45526 -0.002446 -0.006207 -0.001948 0.93758 3.77750 6.45526 0.002446 0.006207 -0.001948 9.69607 6.07457 14.38844 -0.001879 0.002332 0.002070 2.01488 13.69232 14.38844 0.001879 -0.002332 0.002070 9.80455 15.91815 11.62039 -0.000175 0.002063 0.008140 1.90640 3.84874 11.62039 0.000175 -0.002063 0.008140 2.00401 4.09862 17.91048 -0.004672 -0.001815 -0.001943 9.70694 15.66828 17.91048 0.004672 0.001815 -0.001943 8.86468 6.22287 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6.48448 -0.000808 -0.000416 -0.003487 9.28789 15.94814 14.56325 0.005379 0.012876 0.001290 2.42306 3.81876 14.56325 -0.005379 -0.012876 0.001290 9.50027 6.78803 6.84648 -0.002644 0.005094 0.004181 2.21068 12.97886 6.84648 0.002644 -0.005094 0.004181 10.67799 16.67986 14.76235 -0.001538 0.005252 0.001870 1.03296 3.08703 14.76235 0.001538 -0.005252 0.001870 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.040162 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2038955821 eV energy without entropy= -1372.2038955821 energy(sigma->0) = -1372.20389558 d Force = 0.2046715E-03[-0.271E-05, 0.412E-03] d Energy = 0.2366863E-03-0.320E-04 d Force =-0.7555417E+00[-0.755E+00,-0.756E+00] d Ewald =-0.7555424E+00 0.671E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1841038E-03 (-0.1070036E-01) number of electron 1119.9999997 magnetization augmentation part 70.0348758 magnetization free energy = -0.135031576677E+04 energy without entropy= -0.135031576677E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2316618E-03 (-0.2623975E-03) number of electron 1119.9999997 magnetization augmentation part 70.0349254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9836 0.9836 free energy = -0.135031599843E+04 energy without entropy= -0.135031599843E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1537958E-04 (-0.5931375E-05) number of electron 1119.9999997 magnetization augmentation part 70.0348582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 1.0250 1.8283 free energy = -0.135031598305E+04 energy without entropy= -0.135031598305E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2759698E-05 (-0.4502976E-05) number of electron 1119.9999997 magnetization augmentation part 70.0348582 magnetization free energy = -0.135031598029E+04 energy without entropy= -0.135031598029E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5073 2 -39.5073 3 -38.0429 4 -38.0429 5 -39.1819 6 -39.1819 7 -37.6735 8 -37.6735 9 -37.9879 10 -37.9879 11 -37.2407 12 -37.2407 13 -36.9984 14 -36.9984 15 -38.5118 16 -38.5118 17 -41.7702 18 -43.8027 19 -43.3712 20 -41.9171 21 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0.003426 0.012183 5.68190 1.40792 10.68706 -0.009347 -0.003426 0.012183 5.63463 1.30445 18.33574 0.003171 -0.000564 -0.005461 6.07632 18.46244 18.33574 -0.003171 0.000564 -0.005461 5.07418 8.40789 18.46839 0.014143 -0.000528 -0.002952 6.63677 11.35901 18.46839 -0.014143 0.000528 -0.002952 6.83626 11.35199 10.12150 0.008297 -0.006708 0.006617 4.87469 8.41491 10.12150 -0.008297 0.006708 0.006617 8.28660 18.31026 11.58907 -0.006578 -0.002216 -0.002119 3.42435 1.45664 11.58907 0.006578 0.002216 -0.002119 3.39260 1.51060 17.40387 0.009422 0.005425 -0.001779 8.31835 18.25629 17.40387 -0.009422 -0.005425 -0.001779 7.27594 8.52749 19.50207 0.009871 -0.004190 -0.009242 4.43501 11.23941 19.50207 -0.009871 0.004190 -0.009242 4.55837 11.30881 9.28520 -0.018140 -0.007716 -0.004870 7.15258 8.45808 9.28520 0.018140 0.007716 -0.004870 6.40226 18.34310 13.11637 0.002924 -0.012467 -0.000787 5.30869 1.42379 13.11637 -0.002924 0.012467 -0.000787 5.33236 1.43298 15.91775 -0.008942 0.003233 0.010163 6.37859 18.33392 15.91775 0.008942 -0.003233 0.010163 5.28824 8.44554 20.92588 0.000047 -0.007278 0.001674 6.42271 11.32136 20.92588 -0.000047 0.007278 0.001674 6.42253 11.53010 7.72434 0.005294 -0.005934 0.002884 5.28842 8.23680 7.72434 -0.005294 0.005934 0.002884 11.02095 18.20528 7.91105 0.001200 0.013426 -0.009762 0.69000 1.56162 7.91105 -0.001200 -0.013426 -0.009762 0.59500 1.59646 20.90512 0.013046 -0.002647 -0.003683 11.11595 18.17044 20.90512 -0.013046 0.002647 -0.003683 10.04592 8.48734 15.75394 -0.002600 0.016657 -0.011138 1.66503 11.27956 15.75394 0.002600 -0.016657 -0.011138 1.53822 11.23228 12.91217 -0.007784 0.009203 -0.009892 10.17273 8.53461 12.91217 0.007784 -0.009203 -0.009892 3.37046 18.36223 9.34605 -0.005501 0.006621 -0.003082 8.34050 1.40466 9.34605 0.005501 -0.006621 -0.003082 8.14466 1.46835 19.57026 -0.013013 -0.002853 0.004059 3.56630 18.29855 19.57026 0.013013 0.002853 0.004059 2.40835 8.43998 17.20515 0.001046 -0.000748 0.012761 9.30260 11.32692 17.20515 -0.001046 0.000748 0.012761 9.25282 11.42992 11.38011 0.012106 -0.000183 0.006021 2.45814 8.33698 11.38011 -0.012106 0.000183 0.006021 6.86330 16.37072 11.81645 -0.003602 0.010463 0.006226 4.84765 3.39618 11.81645 0.003602 -0.010463 0.006226 4.92947 3.37543 17.25298 0.001502 -0.011585 0.002302 6.78148 16.39146 17.25298 -0.001502 0.011585 0.002302 6.01942 6.48939 19.67582 0.003264 -0.006933 0.005415 5.69153 13.27751 19.67582 -0.003264 0.006933 0.005415 5.87250 13.36030 9.14406 0.008464 0.006157 -0.001526 5.83845 6.40660 9.14406 -0.008464 -0.006157 -0.001526 2.03471 16.28359 9.21098 -0.003401 0.004333 0.001929 9.67624 3.48330 9.21098 0.003401 -0.004333 0.001929 9.51641 3.45226 19.45923 0.003594 0.003130 0.004634 2.19455 16.31464 19.45923 -0.003594 -0.003130 0.004634 0.89137 6.51955 17.06694 -0.003415 -0.007947 0.003853 10.81958 13.24735 17.06694 0.003415 0.007947 0.003853 10.84883 13.25037 11.60885 -0.003718 -0.019937 -0.001571 0.86213 6.51653 11.60885 0.003718 0.019937 -0.001571 3.78191 19.06583 6.16420 -0.002702 0.006715 -0.007899 7.92904 0.70107 6.16420 0.002702 -0.006715 -0.007899 3.09973 9.11027 14.44217 -0.004765 -0.002102 -0.003391 8.61122 10.65663 14.44217 0.004765 0.002102 -0.003391 7.71832 9.33824 6.34825 0.012524 -0.002781 0.004630 3.99263 10.42866 6.34825 -0.012524 0.002781 0.004630 8.96911 19.24767 14.56794 -0.010525 0.007807 -0.001518 2.74184 0.51923 14.56794 0.010525 -0.007807 -0.001518 8.09363 15.35126 9.23185 0.001047 0.003066 -0.001254 3.61732 4.41564 9.23185 -0.001047 -0.003066 -0.001254 4.00939 4.22122 19.94406 -0.009613 0.006671 0.022152 7.70156 15.54568 19.94406 0.009613 -0.006671 0.022152 7.05240 5.41168 17.25190 -0.007103 -0.001693 0.005835 4.65855 14.35522 17.25190 0.007103 0.001693 0.005835 4.97665 14.08021 11.70855 0.001924 0.008083 -0.009673 6.73430 5.68669 11.70855 -0.001924 -0.008083 -0.009673 3.63832 19.20913 12.33321 -0.001998 -0.000809 0.002370 8.07264 0.55777 12.33321 0.001998 0.000809 0.002370 8.16982 0.69630 16.79555 0.001715 -0.006922 0.001944 3.54113 19.07060 16.79555 -0.001715 0.006922 0.001944 2.74404 9.07006 20.27415 0.005578 0.014559 -0.023718 8.96692 10.69683 20.27415 -0.005578 -0.014559 -0.023718 9.19703 10.54662 8.64653 0.004302 -0.008065 -0.004659 2.51392 9.22028 8.64653 -0.004302 0.008065 -0.004659 8.29162 19.17155 8.88266 0.000348 -0.008506 -0.001355 3.41933 0.59535 8.88266 -0.000348 0.008506 -0.001355 3.05745 0.86925 20.31537 0.006434 0.002069 -0.006618 8.65350 18.89765 20.31537 -0.006434 -0.002069 -0.006618 7.30042 9.27452 16.72152 0.000435 0.002525 -0.000338 4.41053 10.49238 16.72152 -0.000435 -0.002525 -0.000338 4.30239 10.32148 12.30436 -0.006474 -0.000146 -0.020790 7.40856 9.44542 12.30436 0.006474 0.000146 -0.020790 5.22319 16.01500 9.43027 -0.002919 0.003618 0.001702 6.48776 3.75190 9.43027 0.002919 -0.003618 0.001702 6.67124 3.68153 19.79894 0.000038 0.001237 0.004148 5.03971 16.08537 19.79894 -0.000038 -0.001237 0.004148 4.17340 6.03912 17.53944 -0.007133 -0.011099 -0.001195 7.53755 13.72777 17.53944 0.007133 0.011099 -0.001195 7.84522 13.73998 11.57097 0.000387 -0.001633 0.001754 3.86574 6.02691 11.57097 -0.000387 0.001633 0.001754 8.51528 6.83276 6.75958 0.002319 -0.007983 0.005319 3.19567 12.93414 6.75958 -0.002319 0.007983 0.005319 9.79953 16.75410 14.30069 0.000500 0.005438 0.002680 1.91142 3.01280 14.30069 -0.000500 -0.005438 0.002680 3.98893 18.09370 6.23267 0.011023 -0.001637 -0.003496 7.72202 1.67320 6.23267 -0.011023 0.001637 -0.003496 3.15552 8.12499 14.46144 -0.005132 0.007493 -0.006033 8.55544 11.64191 14.46144 0.005132 -0.007493 -0.006033 4.60736 19.53741 6.39389 -0.006602 -0.000789 -0.020965 7.10359 0.22949 6.39389 0.006602 0.000789 -0.020965 3.55125 9.39945 15.27234 -0.004061 0.000762 0.006058 8.15970 10.36745 15.27234 0.004061 -0.000762 0.006058 7.95665 8.35911 6.40668 0.000303 -0.001203 -0.002217 3.75430 11.40779 6.40668 -0.000303 0.001203 -0.002217 9.21272 18.27237 14.49648 0.013653 0.004555 -0.006821 2.49823 1.49452 14.49648 -0.013653 -0.004555 -0.006821 8.34399 9.76242 6.98347 0.004850 0.002987 0.001212 3.36696 10.00448 6.98347 -0.004850 -0.002987 0.001212 9.42902 19.56991 15.38370 0.004022 0.005228 -0.002278 2.28193 0.19699 15.38370 -0.004022 -0.005228 -0.002278 8.72608 14.67752 8.88063 0.004501 0.005908 -0.000311 2.98487 5.08938 8.88063 -0.004501 -0.005908 -0.000311 3.32722 4.92068 20.27230 0.006998 -0.012616 -0.007671 8.38373 14.84622 20.27230 -0.006998 0.012616 -0.007671 7.73676 4.77436 16.89663 -0.008083 -0.000545 0.001943 3.97419 14.99254 16.89663 0.008083 0.000545 0.001943 4.34188 14.81906 11.99734 -0.000623 -0.005957 0.002429 7.36907 4.94784 11.99734 0.000623 0.005957 0.002429 8.03261 16.04346 8.51603 0.000029 0.006452 0.001659 3.67834 3.72344 8.51603 -0.000029 -0.006452 0.001659 4.50784 3.94912 20.73395 0.006822 -0.007536 -0.008281 7.20311 15.81778 20.73395 -0.006822 0.007536 -0.008281 6.85849 6.03705 16.51944 -0.002828 0.007117 -0.007171 4.85247 13.72985 16.51944 0.002828 -0.007117 -0.007171 5.11520 13.54187 12.53797 0.008497 0.010040 -0.000245 6.59575 6.22502 12.53797 -0.008497 -0.010040 -0.000245 3.41673 18.25528 12.47246 -0.001637 0.000742 -0.000353 8.29422 1.51162 12.47246 0.001637 -0.000742 -0.000353 9.06953 0.86997 17.19529 -0.005866 0.004118 0.002650 2.64142 18.89692 17.19529 0.005866 -0.004118 0.002650 2.30802 8.17847 20.33754 0.020646 0.012632 0.003195 9.40293 11.58843 20.33754 -0.020646 -0.012632 0.003195 10.09540 10.70874 9.02121 0.003564 0.004272 -0.006515 1.61555 9.05816 9.02121 -0.003564 -0.004272 -0.006515 4.07704 19.54267 13.16101 -0.003574 0.007136 -0.001495 7.63391 0.22423 13.16101 0.003574 -0.007136 -0.001495 7.93741 1.60560 16.49295 0.013530 0.003125 0.011572 3.77354 18.16130 16.49295 -0.013530 -0.003125 0.011572 3.58784 8.93869 20.78044 -0.021695 -0.011523 -0.005799 8.12311 10.82821 20.78044 0.021695 0.011523 -0.005799 8.96355 11.45279 8.32802 -0.007426 0.003136 0.001992 2.74741 8.31410 8.32802 0.007426 -0.003136 0.001992 7.41380 18.86955 9.20459 0.002894 0.006813 0.002735 4.29715 0.89735 9.20459 -0.002894 -0.006813 0.002735 3.66871 1.62088 20.23013 -0.001678 0.006296 -0.001776 8.04224 18.14602 20.23013 0.001678 -0.006296 -0.001776 6.43245 8.95602 17.07480 -0.007287 0.003602 0.006943 5.27850 10.81088 17.07480 0.007287 -0.003602 0.006943 4.67347 11.13082 12.71915 -0.007944 -0.018143 0.003159 7.03748 8.63608 12.71915 0.007944 0.018143 0.003159 8.54663 18.48221 8.22269 -0.001362 -0.003671 -0.009520 3.16432 1.28469 8.22269 0.001362 0.003671 -0.009520 2.21053 1.20918 20.74120 0.000510 0.008642 -0.004990 9.50043 18.55772 20.74120 -0.000510 -0.008642 -0.004990 7.69885 8.50258 16.27092 0.011152 0.001892 -0.011208 4.01211 11.26432 16.27092 -0.011152 -0.001892 -0.011208 3.87290 9.83300 13.06037 0.019792 0.017521 -0.001574 7.83806 9.93389 13.06037 -0.019792 -0.017521 -0.001574 4.88289 16.05470 8.50666 0.001136 -0.006171 0.002151 6.82806 3.71220 8.50666 -0.001136 0.006171 0.002151 7.28909 4.08257 20.43084 0.014237 -0.005069 -0.007463 4.42186 15.68433 20.43084 -0.014237 0.005069 -0.007463 3.93457 6.03853 16.58715 -0.002292 0.001208 0.000563 7.77638 13.72836 16.58715 0.002292 -0.001208 0.000563 7.90490 13.83664 12.56283 0.000016 0.001870 -0.000122 3.80605 5.93026 12.56283 -0.000016 -0.001870 -0.000122 5.15963 16.92926 9.79414 0.003302 -0.007387 0.000129 6.55132 2.83763 9.79414 -0.003302 0.007387 0.000129 7.09749 2.79207 19.60189 -0.003477 0.001931 -0.004728 4.61346 16.97483 19.60189 0.003477 -0.001931 -0.004728 4.26291 6.99015 17.82041 -0.001264 0.007559 0.003016 7.44804 12.77675 17.82041 0.001264 -0.007559 0.003016 8.25479 12.85844 11.38175 -0.001251 0.002071 -0.001141 3.45616 6.90845 11.38175 0.001251 -0.002071 -0.001141 8.21167 5.93096 6.48462 -0.000031 -0.002662 -0.004539 3.49928 13.83593 6.48462 0.000031 0.002662 -0.004539 9.28801 15.94892 14.56349 0.001452 0.005907 0.003945 2.42294 3.81798 14.56349 -0.001452 -0.005907 0.003945 9.50036 6.78803 6.84665 -0.000901 0.004672 0.004422 2.21059 12.97886 6.84665 0.000901 -0.004672 0.004422 10.67815 16.68044 14.76254 -0.001711 0.004240 0.002024 1.03280 3.08646 14.76254 0.001711 -0.004240 0.002024 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.022378 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2046665155 eV energy without entropy= -1372.2046665155 energy(sigma->0) = -1372.20466652 d Force = 0.7248472E-03[ 0.583E-03, 0.867E-03] d Energy = 0.7709334E-03-0.461E-04 d Force =-0.3217964E+01[-0.322E+01,-0.322E+01] d Ewald =-0.3217965E+01 0.832E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000771 1 .order -0.000725 -0.000867 -0.000583 (g-gl).g = 0.286E-02 g.g = 0.332E-02 gl.gl = 0.455E-02 g(Force) = 0.332E-02 g(Stress)= 0.000E+00 ortho =-0.129E-04 gamma = 0.62913 trial = 0.26196 opt step = 0.46012 (harmonic = 0.79842) maximal distance =0.00184464 next E = -1372.204907 (d E = -0.00101) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.9379335E-05 (-0.6134112E-02) number of electron 1119.9999997 magnetization augmentation part 70.0353977 magnetization free energy = -0.135031597367E+04 energy without entropy= -0.135031597367E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1312482E-03 (-0.1505804E-03) number of electron 1119.9999997 magnetization augmentation part 70.0354064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9941 0.9941 free energy = -0.135031610492E+04 energy without entropy= -0.135031610492E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.9580239E-05 (-0.3490446E-05) number of electron 1119.9999997 magnetization augmentation part 70.0354064 magnetization free energy = -0.135031609534E+04 energy without entropy= -0.135031609534E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5071 2 -39.5071 3 -38.0429 4 -38.0429 5 -39.1818 6 -39.1818 7 -37.6733 8 -37.6733 9 -37.9878 10 -37.9878 11 -37.2408 12 -37.2408 13 -36.9991 14 -36.9991 15 -38.5119 16 -38.5119 17 -41.7694 18 -43.8026 19 -43.3703 20 -41.9153 21 -42.3266 22 -42.3266 23 -41.1432 24 -41.1432 25 -42.1630 26 -42.1630 27 -41.1103 28 -41.1103 29 -40.9346 30 -40.9346 31 -42.6334 32 -42.6334 33 -98.1779 34 -98.1779 35 -97.3206 36 -97.3206 37 -96.4835 38 -96.4835 39 -98.9233 40 -98.9233 41 -98.2832 42 -98.2832 43 -96.3359 44 -96.3359 45 -96.9194 46 -96.9194 47 -98.1447 48 -98.1447 49 -97.1253 50 -97.1253 51 -96.3753 52 -96.3753 53 -96.6104 54 -96.6104 55 -95.9640 56 -95.9640 57 -95.9025 58 -95.9025 59 -95.7750 60 -95.7750 61 -94.3982 62 -94.3982 63 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143 -77.8631 144 -77.8631 145 -77.3158 146 -77.3158 147 -77.5616 148 -77.5616 149 -76.0951 150 -76.0951 151 -79.0396 152 -79.0396 153 -78.3926 154 -78.3926 155 -76.8518 156 -76.8518 157 -77.7802 158 -77.7802 159 -77.8735 160 -77.8735 161 -78.5222 162 -78.5222 163 -77.3656 164 -77.3656 165 -77.2110 166 -77.2110 167 -78.0598 168 -78.0598 169 -78.8821 170 -78.8821 171 -77.6496 172 -77.6496 173 -42.7175 174 -42.7175 175 -41.7404 176 -41.7404 177 -43.3122 178 -43.3122 179 -41.6155 180 -41.6155 181 -42.2270 182 -42.2270 183 -40.6418 184 -40.6418 185 -42.8744 186 -42.8744 187 -41.0572 188 -41.0572 189 -42.3659 190 -42.3659 191 -39.5338 192 -39.5338 193 -40.7740 194 -40.7740 195 -40.8762 196 -40.8762 197 -42.0714 198 -42.0714 199 -41.1695 200 -41.1695 201 -41.3427 202 -41.3427 203 -41.1935 204 -41.1935 205 -40.7791 206 -40.7791 207 -40.7842 208 -40.7842 209 -39.3883 210 -39.3883 211 -42.6083 212 -42.6083 213 -40.6488 214 -40.6488 215 -41.0619 216 -41.0619 217 -39.4996 218 -39.4996 219 -42.4396 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-0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -24.81947 -24.27491 -22.80097 -0.60617 0.00000 -0.00000 ------------------------------------------------------------------------------------- Total -1.92930 -4.18441 -7.05820 -3.56854 0.00000 0.00000 in kB -0.56052 -1.21569 -2.05061 -1.03676 0.00000 0.00000 external pressure = -1.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 5514.71 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 -0.011112435 0.000000000 2.109122150 19.766897090 0.000000000 0.000000000 0.050589629 0.000000000 0.000000000 0.000000000 29.055600000 0.000000000 0.000000000 0.034416773 length of vectors 9.601830000 19.879100000 29.055600000 0.104737983 0.050589629 0.034416773 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.001588 -0.006610 10.04581 8.48768 15.75384 -0.001790 0.012925 -0.006270 1.66514 11.27922 15.75384 0.001790 -0.012925 -0.006270 1.53822 11.23218 12.91230 -0.011289 0.014078 -0.019100 10.17273 8.53471 12.91230 0.011289 -0.014078 -0.019100 3.37029 18.36232 9.34606 -0.002921 0.007276 -0.004113 8.34066 1.40457 9.34606 0.002921 -0.007276 -0.004113 8.14461 1.46817 19.57080 -0.008616 -0.001202 0.002265 3.56634 18.29873 19.57080 0.008616 0.001202 0.002265 2.40819 8.44009 17.20518 0.003056 -0.000607 0.012242 9.30276 11.32681 17.20518 -0.003056 0.000607 0.012242 9.25268 11.42970 11.38019 0.013731 0.000556 0.005356 2.45828 8.33720 11.38019 -0.013731 -0.000556 0.005356 6.86325 16.37068 11.81648 -0.002386 0.012616 0.007610 4.84770 3.39622 11.81648 0.002386 -0.012616 0.007610 4.92895 3.37552 17.25293 0.002260 -0.010098 0.002964 6.78201 16.39138 17.25293 -0.002260 0.010098 0.002964 6.01930 6.48922 19.67567 0.001843 -0.002223 0.007809 5.69165 13.27768 19.67567 -0.001843 0.002223 0.007809 5.87270 13.36038 9.14402 0.007311 0.005143 0.002189 5.83825 6.40651 9.14402 -0.007311 -0.005143 0.002189 2.03444 16.28366 9.21087 -0.002599 0.005294 0.000659 9.67651 3.48324 9.21087 0.002599 -0.005294 0.000659 9.51643 3.45197 19.45940 0.001780 0.019648 0.002494 2.19452 16.31492 19.45940 -0.001780 -0.019648 0.002494 0.89142 6.51961 17.06688 -0.004185 -0.011206 0.001922 10.81954 13.24729 17.06688 0.004185 0.011206 0.001922 10.84871 13.25034 11.60885 -0.005580 -0.020801 -0.002317 0.86224 6.51656 11.60885 0.005580 0.020801 -0.002317 3.78178 19.06608 6.16376 -0.005155 -0.004252 -0.009060 7.92917 0.70081 6.16376 0.005155 0.004252 -0.009060 3.09988 9.11023 14.44204 -0.005785 -0.001074 -0.005851 8.61107 10.65666 14.44204 0.005785 0.001074 -0.005851 7.71842 9.33828 6.34823 0.010298 -0.006026 0.003334 3.99254 10.42861 6.34823 -0.010298 0.006026 0.003334 8.96904 19.24803 14.56814 -0.007763 0.008373 0.001746 2.74191 0.51887 14.56814 0.007763 -0.008373 0.001746 8.09363 15.35152 9.23190 -0.000610 0.005306 -0.000242 3.61732 4.41538 9.23190 0.000610 -0.005306 -0.000242 4.00955 4.22073 19.94425 -0.014392 0.009877 0.020083 7.70140 15.54617 19.94425 0.014392 -0.009877 0.020083 7.05212 5.41180 17.25194 -0.001606 -0.009008 0.007623 4.65883 14.35509 17.25194 0.001606 0.009008 0.007623 4.97680 14.08049 11.70869 -0.000093 0.009685 -0.007505 6.73415 5.68641 11.70869 0.000093 -0.009685 -0.007505 3.63818 19.20920 12.33324 -0.003449 0.000074 -0.002290 8.07277 0.55769 12.33324 0.003449 -0.000074 -0.002290 8.16995 0.69651 16.79578 -0.002118 -0.000518 -0.001104 3.54100 19.07039 16.79578 0.002118 0.000518 -0.001104 2.74414 9.07018 20.27389 0.001028 0.011836 -0.021289 8.96681 10.69672 20.27389 -0.001028 -0.011836 -0.021289 9.19669 10.54653 8.64645 0.000025 -0.011011 -0.005006 2.51426 9.22037 8.64645 -0.000025 0.011011 -0.005006 8.29151 19.17161 8.88286 0.002158 -0.009098 -0.002432 3.41945 0.59529 8.88286 -0.002158 0.009098 -0.002432 3.05774 0.86936 20.31510 0.008840 0.001858 -0.008163 8.65322 18.89754 20.31510 -0.008840 -0.001858 -0.008163 7.30038 9.27451 16.72145 0.001094 0.008545 0.001652 4.41057 10.49239 16.72145 -0.001094 -0.008545 0.001652 4.30221 10.32177 12.30432 -0.000936 0.006969 -0.020001 7.40874 9.44512 12.30432 0.000936 -0.006969 -0.020001 5.22315 16.01494 9.43027 -0.006557 0.004746 -0.006410 6.48780 3.75196 9.43027 0.006557 -0.004746 -0.006410 6.67113 3.68128 19.79855 0.007379 0.011999 0.012926 5.03983 16.08562 19.79855 -0.007379 -0.011999 0.012926 4.17317 6.03898 17.53943 -0.007698 -0.005549 0.000621 7.53779 13.72792 17.53943 0.007698 0.005549 0.000621 7.84533 13.73998 11.57092 -0.002592 0.002901 -0.002801 3.86562 6.02692 11.57092 0.002592 -0.002901 -0.002801 8.51537 6.83267 6.75976 0.001707 -0.004997 0.006157 3.19558 12.93423 6.75976 -0.001707 0.004997 0.006157 9.79960 16.75453 14.30097 0.003621 0.011730 0.000905 1.91136 3.01236 14.30097 -0.003621 -0.011730 0.000905 3.98911 18.09379 6.23245 0.008364 0.006915 -0.004298 7.72184 1.67311 6.23245 -0.008364 -0.006915 -0.004298 3.15581 8.12501 14.46080 -0.005203 0.005447 -0.005345 8.55515 11.64188 14.46080 0.005203 -0.005447 -0.005345 4.60718 19.53776 6.39288 -0.002078 0.002532 -0.019473 7.10377 0.22914 6.39288 0.002078 -0.002532 -0.019473 3.55133 9.39915 15.27226 -0.003016 0.001232 0.008768 8.15962 10.36775 15.27226 0.003016 -0.001232 0.008768 7.95668 8.35907 6.40668 0.000049 0.001169 -0.002173 3.75427 11.40783 6.40668 -0.000049 -0.001169 -0.002173 9.21303 18.27275 14.49682 0.012223 0.005876 -0.007004 2.49792 1.49415 14.49682 -0.012223 -0.005876 -0.007004 8.34395 9.76240 6.98354 0.007048 0.004210 0.003039 3.36700 10.00450 6.98354 -0.007048 -0.004210 0.003039 9.42893 19.57051 15.38392 0.002144 0.003947 -0.005617 2.28202 0.19639 15.38392 -0.002144 -0.003947 -0.005617 8.72608 14.67782 8.88069 0.005469 0.004940 -0.000842 2.98487 5.08908 8.88069 -0.005469 -0.004940 -0.000842 3.32732 4.92031 20.27249 0.008966 -0.015158 -0.008591 8.38363 14.84659 20.27249 -0.008966 0.015158 -0.008591 7.73671 4.77441 16.89678 -0.012338 0.003235 0.003833 3.97424 14.99248 16.89678 0.012338 -0.003235 0.003833 4.34189 14.81932 11.99750 0.000481 -0.007091 0.001707 7.36906 4.94758 11.99750 -0.000481 0.007091 0.001707 8.03258 16.04376 8.51613 0.000408 0.005926 0.002087 3.67837 3.72314 8.51613 -0.000408 -0.005926 0.002087 4.50821 3.94888 20.73396 0.008833 -0.008723 -0.004578 7.20274 15.81802 20.73396 -0.008833 0.008723 -0.004578 6.85845 6.03709 16.51953 -0.004341 0.010882 -0.011266 4.85250 13.72981 16.51953 0.004341 -0.010882 -0.011266 5.11534 13.54218 12.53815 0.008633 0.009899 -0.000495 6.59561 6.22472 12.53815 -0.008633 -0.009899 -0.000495 3.41655 18.25543 12.47241 -0.002410 -0.002311 -0.000102 8.29441 1.51147 12.47241 0.002410 0.002311 -0.000102 9.06960 0.87026 17.19549 -0.002291 0.003181 0.004576 2.64136 18.89663 17.19549 0.002291 -0.003181 0.004576 2.30822 8.17861 20.33753 0.017090 0.010840 0.001522 9.40273 11.58829 20.33753 -0.017090 -0.010840 0.001522 10.09503 10.70873 9.02094 0.006547 0.004652 -0.005406 1.61593 9.05817 9.02094 -0.006547 -0.004652 -0.005406 4.07703 19.54247 13.16091 -0.001271 0.009491 0.002995 7.63392 0.22443 13.16091 0.001271 -0.009491 0.002995 7.93764 1.60603 16.49324 0.014115 -0.002229 0.012810 3.77331 18.16087 16.49324 -0.014115 0.002229 0.012810 3.58760 8.93849 20.78035 -0.015174 -0.009458 -0.002398 8.12335 10.82841 20.78035 0.015174 0.009458 -0.002398 8.96275 11.45267 8.32843 -0.007677 0.005290 0.000770 2.74820 8.31423 8.32843 0.007677 -0.005290 0.000770 7.41376 18.86953 9.20483 0.002097 0.006084 0.002791 4.29719 0.89737 9.20483 -0.002097 -0.006084 0.002791 3.66874 1.62117 20.22951 -0.001963 0.006112 -0.001415 8.04221 18.14573 20.22951 0.001963 -0.006112 -0.001415 6.43244 8.95607 17.07464 -0.008728 0.001888 0.007428 5.27851 10.81083 17.07464 0.008728 -0.001888 0.007428 4.67387 11.13080 12.71930 -0.007834 -0.017923 0.000438 7.03708 8.63610 12.71930 0.007834 0.017923 0.000438 8.54662 18.48244 8.22267 -0.002705 -0.002162 -0.007806 3.16433 1.28445 8.22267 0.002705 0.002162 -0.007806 2.21087 1.20912 20.74109 -0.000693 0.009148 -0.004689 9.50009 18.55777 20.74109 0.000693 -0.009148 -0.004689 7.69893 8.50281 16.27081 0.012477 -0.002207 -0.012867 4.01202 11.26409 16.27081 -0.012477 0.002207 -0.012867 3.87307 9.83369 13.06054 0.014725 0.011014 0.002256 7.83788 9.93321 13.06054 -0.014725 -0.011014 0.002256 4.88303 16.05461 8.50638 0.003747 -0.006156 0.010272 6.82792 3.71228 8.50638 -0.003747 0.006156 0.010272 7.28944 4.08249 20.43036 0.004884 -0.011673 -0.016758 4.42151 15.68441 20.43036 -0.004884 0.011673 -0.016758 3.93423 6.03850 16.58721 -0.002424 0.000262 -0.001047 7.77672 13.72840 16.58721 0.002424 -0.000262 -0.001047 7.90517 13.83674 12.56263 0.000133 0.002149 0.004398 3.80579 5.93016 12.56263 -0.000133 -0.002149 0.004398 5.15961 16.92925 9.79410 0.003490 -0.007815 -0.000244 6.55135 2.83765 9.79410 -0.003490 0.007815 -0.000244 7.09728 2.79197 19.60144 -0.001137 -0.003111 -0.004870 4.61367 16.97493 19.60144 0.001137 0.003111 -0.004870 4.26260 6.99016 17.82034 -0.001187 0.002574 0.002523 7.44835 12.77674 17.82034 0.001187 -0.002574 0.002523 8.25478 12.85854 11.38167 0.000338 -0.002088 -0.001989 3.45617 6.90836 11.38167 -0.000338 0.002088 -0.001989 8.21179 5.93096 6.48473 -0.000654 -0.005051 -0.005264 3.49916 13.83593 6.48473 0.000654 0.005051 -0.005264 9.28810 15.94951 14.56366 -0.001443 0.000675 0.005933 2.42285 3.81738 14.56366 0.001443 -0.000675 0.005933 9.50043 6.78803 6.84678 0.000398 0.004292 0.004629 2.21053 12.97886 6.84678 -0.000398 -0.004292 0.004629 10.67827 16.68087 14.76269 -0.001997 0.003435 0.002177 1.03268 3.08603 14.76269 0.001997 -0.003435 0.002177 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.031688 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2050616091 eV energy without entropy= -1372.2050616091 energy(sigma->0) = -1372.20506161 d Force = 0.3750523E-03[ 0.309E-03, 0.441E-03] d Energy = 0.3950936E-03-0.200E-04 d Force =-0.2433809E+01[-0.243E+01,-0.243E+01] d Ewald =-0.2433809E+01 0.882E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.7374473E-03 (-0.2420620E-01) number of electron 1119.9999996 magnetization augmentation part 70.0365219 magnetization free energy = -0.135031536747E+04 energy without entropy= -0.135031536747E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.4992405E-03 (-0.5716889E-03) number of electron 1119.9999996 magnetization augmentation part 70.0365193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0024 1.0024 free energy = -0.135031586671E+04 energy without entropy= -0.135031586671E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3484718E-04 (-0.1442572E-04) number of electron 1119.9999996 magnetization augmentation part 70.0364102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4283 1.0386 1.8179 free energy = -0.135031583186E+04 energy without entropy= -0.135031583186E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1184478E-04 (-0.9359847E-05) number of electron 1119.9999996 magnetization augmentation part 70.0364038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 2.1761 0.9618 0.9618 free energy = -0.135031582002E+04 energy without entropy= -0.135031582002E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.7715571E-06 (-0.1628072E-05) number of electron 1119.9999996 magnetization augmentation part 70.0364038 magnetization free energy = -0.135031581925E+04 energy without entropy= -0.135031581925E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5065 2 -39.5065 3 -38.0427 4 -38.0427 5 -39.1812 6 -39.1812 7 -37.6727 8 -37.6727 9 -37.9878 10 -37.9878 11 -37.2412 12 -37.2412 13 -37.0017 14 -37.0017 15 -38.5124 16 -38.5124 17 -41.7666 18 -43.8025 19 -43.3667 20 -41.9089 21 -42.3258 22 -42.3258 23 -41.1426 24 -41.1426 25 -42.1635 26 -42.1635 27 -41.1078 28 -41.1078 29 -40.9365 30 -40.9365 31 -42.6332 32 -42.6332 33 -98.1775 34 -98.1775 35 -97.3197 36 -97.3197 37 -96.4860 38 -96.4860 39 -98.9237 40 -98.9237 41 -98.2829 42 -98.2829 43 -96.3331 44 -96.3331 45 -96.9187 46 -96.9187 47 -98.1433 48 -98.1433 49 -97.1257 50 -97.1257 51 -96.3733 52 -96.3733 53 -96.6092 54 -96.6092 55 -95.9637 56 -95.9637 57 -95.9035 58 -95.9035 59 -95.7766 60 -95.7766 61 -94.4017 62 -94.4017 63 -97.2667 64 -97.2667 65 -77.7794 66 -77.7794 67 -76.1885 68 -76.1885 69 -76.4637 70 -76.4637 71 -77.8953 72 -77.8953 73 -77.8637 74 -77.8637 75 -76.7918 76 -76.7918 77 -76.3680 78 -76.3680 79 -78.3479 80 -78.3479 81 -77.6429 82 -77.6429 83 -76.8304 84 -76.8304 85 -76.1231 86 -76.1231 87 -78.4458 88 -78.4458 89 -77.6504 90 -77.6504 91 -76.9717 92 -76.9717 93 -75.6942 94 -75.6942 95 -78.6937 96 -78.6937 97 -78.1329 98 -78.1329 99 -75.6819 100 -75.6819 101 -76.6798 102 -76.6798 103 -77.6610 104 -77.6610 105 -77.8810 106 -77.8810 107 -76.1946 108 -76.1946 109 -76.5153 110 -76.5153 111 -77.8482 112 -77.8482 113 -77.7867 114 -77.7867 115 -76.9144 116 -76.9144 117 -76.1951 118 -76.1951 119 -78.4898 120 -78.4898 121 -77.6713 122 -77.6713 123 -75.7683 124 -75.7683 125 -76.2797 126 -76.2797 127 -77.4808 128 -77.4808 129 -79.6673 130 -79.6673 131 -78.3715 132 -78.3715 133 -79.3359 134 -79.3359 135 -77.6720 136 -77.6720 137 -78.8124 138 -78.8124 139 -77.0855 140 -77.0855 141 -77.5942 142 -77.5942 143 -77.8647 144 -77.8647 145 -77.3171 146 -77.3171 147 -77.5606 148 -77.5606 149 -76.1043 150 -76.1043 151 -79.0397 152 -79.0397 153 -78.3903 154 -78.3903 155 -76.8482 156 -76.8482 157 -77.7787 158 -77.7787 159 -77.8764 160 -77.8764 161 -78.5224 162 -78.5224 163 -77.3660 164 -77.3660 165 -77.2108 166 -77.2108 167 -78.0593 168 -78.0593 169 -78.8824 170 -78.8824 171 -77.6504 172 -77.6504 173 -42.7116 174 -42.7116 175 -41.7400 176 -41.7400 177 -43.3136 178 -43.3136 179 -41.6151 180 -41.6151 181 -42.2255 182 -42.2255 183 -40.6390 184 -40.6390 185 -42.8742 186 -42.8742 187 -41.0527 188 -41.0527 189 -42.3651 190 -42.3651 191 -39.5335 192 -39.5335 193 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0.007369 -0.002594 -0.010764 7.71861 9.33838 6.34819 0.004725 -0.013890 0.000772 3.99234 10.42852 6.34819 -0.004725 0.013890 0.000772 8.96890 19.24874 14.56853 -0.000879 0.005779 0.007907 2.74205 0.51816 14.56853 0.000879 -0.005779 0.007907 8.09363 15.35202 9.23200 -0.003768 0.007681 0.000697 3.61732 4.41487 9.23200 0.003768 -0.007681 0.000697 4.00987 4.21976 19.94461 -0.026665 0.021352 0.013354 7.70109 15.54714 19.94461 0.026665 -0.021352 0.013354 7.05156 5.41206 17.25203 0.011942 -0.026759 0.012303 4.65939 14.35484 17.25203 -0.011942 0.026759 0.012303 4.97710 14.08106 11.70898 -0.005517 0.009773 -0.003094 6.73385 5.68584 11.70898 0.005517 -0.009773 -0.003094 3.63791 19.20935 12.33331 -0.006565 0.002282 -0.013435 8.07304 0.55755 12.33331 0.006565 -0.002282 -0.013435 8.17021 0.69694 16.79626 -0.009865 0.013683 -0.008395 3.54074 19.06996 16.79626 0.009865 -0.013683 -0.008395 2.74435 9.07041 20.27338 -0.010360 0.007067 -0.015136 8.96660 10.69648 20.27338 0.010360 -0.007067 -0.015136 9.19603 10.54636 8.64628 -0.006879 -0.019202 -0.004498 2.51493 9.22054 8.64628 0.006879 0.019202 -0.004498 8.29128 19.17173 8.88327 0.007873 -0.011125 -0.006428 3.41968 0.59516 8.88327 -0.007873 0.011125 -0.006428 3.05831 0.86959 20.31456 0.010296 0.000615 -0.008657 8.65264 18.89731 20.31456 -0.010296 -0.000615 -0.008657 7.30030 9.27449 16.72132 0.002146 0.020889 0.006832 4.41065 10.49241 16.72132 -0.002146 -0.020889 0.006832 4.30184 10.32237 12.30426 0.012043 0.020796 -0.018900 7.40911 9.44453 12.30426 -0.012043 -0.020796 -0.018900 5.22308 16.01482 9.43028 -0.014190 0.007265 -0.023221 6.48787 3.75208 9.43028 0.014190 -0.007265 -0.023221 6.67089 3.68077 19.79777 0.023589 0.037341 0.035511 5.04006 16.08612 19.79777 -0.023589 -0.037341 0.035511 4.17269 6.03868 17.53942 -0.007243 0.007946 0.005900 7.53826 13.72822 17.53942 0.007243 -0.007946 0.005900 7.84555 13.73998 11.57081 -0.010042 0.013087 -0.013197 3.86540 6.02692 11.57081 0.010042 -0.013087 -0.013197 8.51555 6.83248 6.76012 -0.000339 0.001185 0.006845 3.19540 12.93442 6.76012 0.000339 -0.001185 0.006845 9.79972 16.75541 14.30153 0.010545 0.024269 -0.003876 1.91123 3.01149 14.30153 -0.010545 -0.024269 -0.003876 3.98948 18.09397 6.23199 0.003021 0.024692 -0.006241 7.72148 1.67293 6.23199 -0.003021 -0.024692 -0.006241 3.15638 8.12506 14.45952 -0.005101 0.001463 -0.004562 8.55457 11.64184 14.45952 0.005101 -0.001463 -0.004562 4.60683 19.53846 6.39085 0.007946 0.009834 -0.016970 7.10412 0.22844 6.39085 -0.007946 -0.009834 -0.016970 3.55150 9.39856 15.27208 -0.001091 0.002145 0.013910 8.15946 10.36834 15.27208 0.001091 -0.002145 0.013910 7.95674 8.35900 6.40669 -0.000596 0.006468 -0.002286 3.75422 11.40790 6.40669 0.000596 -0.006468 -0.002286 9.21363 18.27351 14.49750 0.009395 0.009746 -0.007119 2.49732 1.49339 14.49750 -0.009395 -0.009746 -0.007119 8.34386 9.76235 6.98368 0.011624 0.006797 0.006722 3.36709 10.00455 6.98368 -0.011624 -0.006797 0.006722 9.42876 19.57172 15.38436 -0.001944 0.001397 -0.012298 2.28219 0.19518 15.38436 0.001944 -0.001397 -0.012298 8.72609 14.67843 8.88081 0.007303 0.003244 -0.001919 2.98487 5.08847 8.88081 -0.007303 -0.003244 -0.001919 3.32752 4.91955 20.27288 0.014206 -0.021350 -0.010999 8.38343 14.84734 20.27288 -0.014206 0.021350 -0.010999 7.73663 4.77453 16.89708 -0.021312 0.011235 0.007460 3.97432 14.99237 16.89708 0.021312 -0.011235 0.007460 4.34191 14.81983 11.99783 0.002851 -0.009348 0.000067 7.36904 4.94707 11.99783 -0.002851 0.009348 0.000067 8.03253 16.04436 8.51632 0.001224 0.005130 0.002825 3.67842 3.72254 8.51632 -0.001224 -0.005130 0.002825 4.50894 3.94839 20.73400 0.013690 -0.011892 0.003956 7.20201 15.81850 20.73400 -0.013690 0.011892 0.003956 6.85839 6.03718 16.51971 -0.007540 0.018978 -0.020383 4.85256 13.72971 16.51971 0.007540 -0.018978 -0.020383 5.11563 13.54278 12.53850 0.008863 0.009966 -0.001447 6.59533 6.22412 12.53850 -0.008863 -0.009966 -0.001447 3.41618 18.25574 12.47231 -0.004248 -0.008822 0.000425 8.29477 1.51115 12.47231 0.004248 0.008822 0.000425 9.06973 0.87084 17.19588 0.004458 0.001170 0.008429 2.64123 18.89605 17.19588 -0.004458 -0.001170 0.008429 2.30860 8.17889 20.33750 0.010010 0.006815 -0.002008 9.40235 11.58801 20.33750 -0.010010 -0.006815 -0.002008 10.09428 10.70871 9.02038 0.012483 0.005436 -0.003042 1.61667 9.05819 9.02038 -0.012483 -0.005436 -0.003042 4.07701 19.54207 13.16072 0.003894 0.014342 0.012709 7.63395 0.22483 13.16072 -0.003894 -0.014342 0.012709 7.93811 1.60689 16.49384 0.015590 -0.014584 0.015782 3.77284 18.16001 16.49384 -0.015590 0.014584 0.015782 3.58713 8.93809 20.78017 -0.001063 -0.005623 0.004833 8.12382 10.82881 20.78017 0.001063 0.005623 0.004833 8.96116 11.45241 8.32925 -0.008569 0.010553 -0.001791 2.74979 8.31448 8.32925 0.008569 -0.010553 -0.001791 7.41367 18.86950 9.20531 0.000174 0.004612 0.002648 4.29728 0.89740 9.20531 -0.000174 -0.004612 0.002648 3.66880 1.62175 20.22828 -0.002213 0.006337 -0.001024 8.04215 18.14515 20.22828 0.002213 -0.006337 -0.001024 6.43241 8.95618 17.07434 -0.011170 -0.001117 0.007827 5.27854 10.81072 17.07434 0.011170 0.001117 0.007827 4.67467 11.13075 12.71959 -0.007460 -0.016664 -0.004729 7.03628 8.63614 12.71959 0.007460 0.016664 -0.004729 8.54662 18.48291 8.22263 -0.005366 0.001016 -0.004348 3.16434 1.28399 8.22263 0.005366 -0.001016 -0.004348 2.21154 1.20901 20.74087 -0.003287 0.010176 -0.004504 9.49941 18.55789 20.74087 0.003287 -0.010176 -0.004504 7.69910 8.50325 16.27058 0.015375 -0.010270 -0.016482 4.01185 11.26364 16.27058 -0.015375 0.010270 -0.016482 3.87343 9.83506 13.06087 0.003829 -0.002202 0.011169 7.83752 9.93183 13.06087 -0.003829 0.002202 0.011169 4.88331 16.05445 8.50581 0.009093 -0.006167 0.026640 6.82764 3.71245 8.50581 -0.009093 0.006167 0.026640 7.29014 4.08233 20.42940 -0.014653 -0.025725 -0.036725 4.42081 15.68456 20.42940 0.014653 0.025725 -0.036725 3.93355 6.03842 16.58733 -0.003138 -0.001607 -0.004776 7.77740 13.72847 16.58733 0.003138 0.001607 -0.004776 7.90570 13.83693 12.56223 0.000510 0.002832 0.013633 3.80525 5.92996 12.56223 -0.000510 -0.002832 0.013633 5.15956 16.92922 9.79401 0.003978 -0.008815 -0.001223 6.55139 2.83767 9.79401 -0.003978 0.008815 -0.001223 7.09686 2.79176 19.60053 0.004106 -0.014608 -0.005287 4.61409 16.97514 19.60053 -0.004106 0.014608 -0.005287 4.26198 6.99018 17.82019 -0.001175 -0.008061 0.001102 7.44897 12.77672 17.82019 0.001175 0.008061 0.001102 8.25475 12.85873 11.38152 0.003858 -0.011003 -0.004025 3.45620 6.90817 11.38152 -0.003858 0.011003 -0.004025 8.21204 5.93096 6.48494 -0.001876 -0.009746 -0.006723 3.49891 13.83594 6.48494 0.001876 0.009746 -0.006723 9.28828 15.95070 14.56402 -0.007677 -0.010290 0.010315 2.42267 3.81620 14.56402 0.007677 0.010290 0.010315 9.50056 6.78804 6.84705 0.003198 0.003616 0.005127 2.21039 12.97886 6.84705 -0.003198 -0.003616 0.005127 10.67850 16.68174 14.76299 -0.002550 0.002116 0.002488 1.03245 3.08516 14.76299 0.002550 -0.002116 0.002488 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.019362 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2053447437 eV energy without entropy= -1372.2053447437 energy(sigma->0) = -1372.20534474 d Force = 0.2885241E-03[-0.418E-04, 0.619E-03] d Energy = 0.2831346E-03 0.539E-05 d Force =-0.4866616E+01[-0.487E+01,-0.487E+01] d Ewald =-0.4866617E+01 0.100E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.8442346E-04 (-0.5755930E-02) number of electron 1119.9999996 magnetization augmentation part 70.0365903 magnetization free energy = -0.135031590444E+04 energy without entropy= -0.135031590444E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1273073E-03 (-0.1411744E-03) number of electron 1119.9999996 magnetization augmentation part 70.0366588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 0.9459 free energy = -0.135031603175E+04 energy without entropy= -0.135031603175E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.5889990E-05 (-0.2957552E-05) number of electron 1119.9999996 magnetization augmentation part 70.0366588 magnetization free energy = -0.135031602586E+04 energy without entropy= -0.135031602586E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5063 2 -39.5063 3 -38.0428 4 -38.0428 5 -39.1811 6 -39.1811 7 -37.6728 8 -37.6728 9 -37.9878 10 -37.9878 11 -37.2411 12 -37.2411 13 -37.0021 14 -37.0021 15 -38.5124 16 -38.5124 17 -41.7661 18 -43.8024 19 -43.3656 20 -41.9088 21 -42.3259 22 -42.3259 23 -41.1429 24 -41.1429 25 -42.1636 26 -42.1636 27 -41.1075 28 -41.1075 29 -40.9369 30 -40.9369 31 -42.6328 32 -42.6328 33 -98.1773 34 -98.1773 35 -97.3197 36 -97.3197 37 -96.4866 38 -96.4866 39 -98.9241 40 -98.9241 41 -98.2830 42 -98.2830 43 -96.3329 44 -96.3329 45 -96.9189 46 -96.9189 47 -98.1425 48 -98.1425 49 -97.1253 50 -97.1253 51 -96.3732 52 -96.3732 53 -96.6088 54 -96.6088 55 -95.9643 56 -95.9643 57 -95.9040 58 -95.9040 59 -95.7765 60 -95.7765 61 -94.4015 62 -94.4015 63 -97.2660 64 -97.2660 65 -77.7787 66 -77.7787 67 -76.1886 68 -76.1886 69 -76.4629 70 -76.4629 71 -77.8936 72 -77.8936 73 -77.8638 74 -77.8638 75 -76.7912 76 -76.7912 77 -76.3694 78 -76.3694 79 -78.3494 80 -78.3494 81 -77.6427 82 -77.6427 83 -76.8306 84 -76.8306 85 -76.1225 86 -76.1225 87 -78.4446 88 -78.4446 89 -77.6497 90 -77.6497 91 -76.9718 92 -76.9718 93 -75.6937 94 -75.6937 95 -78.6933 96 -78.6933 97 -78.1326 98 -78.1326 99 -75.6837 100 -75.6837 101 -76.6819 102 -76.6819 103 -77.6618 104 -77.6618 105 -77.8812 106 -77.8812 107 -76.1948 108 -76.1948 109 -76.5151 110 -76.5151 111 -77.8477 112 -77.8477 113 -77.7868 114 -77.7868 115 -76.9146 116 -76.9146 117 -76.1966 118 -76.1966 119 -78.4912 120 -78.4912 121 -77.6722 122 -77.6722 123 -75.7654 124 -75.7654 125 -76.2793 126 -76.2793 127 -77.4795 128 -77.4795 129 -79.6672 130 -79.6672 131 -78.3719 132 -78.3719 133 -79.3352 134 -79.3352 135 -77.6718 136 -77.6718 137 -78.8120 138 -78.8120 139 -77.0867 140 -77.0867 141 -77.5946 142 -77.5946 143 -77.8654 144 -77.8654 145 -77.3176 146 -77.3176 147 -77.5603 148 -77.5603 149 -76.1075 150 -76.1075 151 -79.0395 152 -79.0395 153 -78.3896 154 -78.3896 155 -76.8481 156 -76.8481 157 -77.7778 158 -77.7778 159 -77.8786 160 -77.8786 161 -78.5231 162 -78.5231 163 -77.3657 164 -77.3657 165 -77.2114 166 -77.2114 167 -78.0591 168 -78.0591 169 -78.8818 170 -78.8818 171 -77.6505 172 -77.6505 173 -42.7113 174 -42.7113 175 -41.7407 176 -41.7407 177 -43.3124 178 -43.3124 179 -41.6144 180 -41.6144 181 -42.2255 182 -42.2255 183 -40.6376 184 -40.6376 185 -42.8732 186 -42.8732 187 -41.0530 188 -41.0530 189 -42.3640 190 -42.3640 191 -39.5361 192 -39.5361 193 -40.7721 194 -40.7721 195 -40.8771 196 -40.8771 197 -42.0702 198 -42.0702 199 -41.1719 200 -41.1719 201 -41.3431 202 -41.3431 203 -41.1946 204 -41.1946 205 -40.7825 206 -40.7825 207 -40.7828 208 -40.7828 209 -39.4009 210 -39.4009 211 -42.6097 212 -42.6097 213 -40.6527 214 -40.6527 215 -41.0583 216 -41.0583 217 -39.5150 218 -39.5150 219 -42.4409 220 -42.4409 221 -42.0718 222 -42.0718 223 -40.8791 224 -40.8791 225 -41.1513 226 -41.1513 227 -41.4907 228 -41.4907 229 -41.8273 230 -41.8273 231 -39.7823 232 -39.7823 233 -41.4575 234 -41.4575 235 -41.0953 236 -41.0953 237 -42.0953 238 -42.0953 239 -41.4566 240 -41.4566 241 -40.9237 242 -40.9237 243 -41.3458 244 -41.3458 245 -41.8668 246 -41.8668 247 -40.1823 248 -40.1823 249 -40.3579 250 -40.3579 251 -41.4516 252 -41.4516 253 -42.4030 254 -42.4030 255 -41.2587 256 -41.2587 257 -42.3890 258 -42.3890 259 -40.9612 260 -40.9612 E-fermi : -1.6307 XC(G=0): -5.0619 alpha+bet : -4.2727 Fermi energy: -1.6306954705 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2247 2.00000 2 -32.2247 2.00000 3 -31.9171 2.00000 4 -31.9171 2.00000 5 -31.2422 2.00000 6 -31.2422 2.00000 7 -30.7598 2.00000 8 -30.7598 2.00000 9 -30.7220 2.00000 10 -30.7220 2.00000 11 -30.4071 2.00000 12 -30.4071 2.00000 13 -29.9650 2.00000 14 -29.9650 2.00000 15 -29.7340 2.00000 16 -29.7340 2.00000 17 -27.3851 2.00000 18 -27.3420 2.00000 19 -26.6998 2.00000 20 -26.6545 2.00000 21 -26.6116 2.00000 22 -26.5599 2.00000 23 -26.5517 2.00000 24 -26.4892 2.00000 25 -25.7504 2.00000 26 -25.6844 2.00000 27 -25.3279 2.00000 28 -25.2551 2.00000 29 -24.8579 2.00000 30 -24.7976 2.00000 31 -24.7167 2.00000 32 -24.6669 2.00000 33 -24.2265 2.00000 34 -24.2027 2.00000 35 -24.0379 2.00000 36 -24.0040 2.00000 37 -23.7658 2.00000 38 -23.6573 2.00000 39 -23.4532 2.00000 40 -23.4511 2.00000 41 -23.3918 2.00000 42 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-0.007520 3.54066 19.06968 16.79644 0.008557 -0.012445 -0.007520 2.74440 9.07056 20.27306 -0.010900 0.004889 -0.010104 8.96655 10.69634 20.27306 0.010900 -0.004889 -0.010104 9.19567 10.54619 8.64617 -0.007249 -0.015521 -0.004609 2.51528 9.22071 8.64617 0.007249 0.015521 -0.004609 8.29121 19.17174 8.88343 0.007926 -0.009727 -0.004973 3.41975 0.59516 8.88343 -0.007926 0.009727 -0.004973 3.05863 0.86970 20.31426 0.007951 0.001418 -0.007602 8.65232 18.89720 20.31426 -0.007951 -0.001418 -0.007602 7.30027 9.27459 16.72129 0.003110 0.019011 0.005677 4.41068 10.49231 16.72129 -0.003110 -0.019011 0.005677 4.30172 10.32275 12.30413 0.012193 0.018158 -0.013393 7.40923 9.44415 12.30413 -0.012193 -0.018158 -0.013393 5.22298 16.01480 9.43018 -0.012657 0.005438 -0.020112 6.48797 3.75210 9.43018 0.012657 -0.005438 -0.020112 6.67090 3.68072 19.79758 0.018216 0.031179 0.028092 5.04005 16.08618 19.79758 -0.018216 -0.031179 0.028092 4.17243 6.03857 17.53945 -0.007172 0.010936 0.005361 7.53852 13.72832 17.53945 0.007172 -0.010936 0.005361 7.84561 13.74004 11.57069 -0.010420 0.012772 -0.013189 3.86534 6.02685 11.57069 0.010420 -0.012772 -0.013189 8.51564 6.83240 6.76033 -0.001165 0.001651 0.006682 3.19532 12.93450 6.76033 0.001165 -0.001651 0.006682 9.79983 16.75594 14.30178 0.008461 0.023750 -0.003645 1.91112 3.01095 14.30178 -0.008461 -0.023750 -0.003645 3.98966 18.09418 6.23174 0.002250 0.023750 -0.006224 7.72129 1.67272 6.23174 -0.002250 -0.023750 -0.006224 3.15664 8.12508 14.45889 -0.005100 -0.000481 -0.004046 8.55432 11.64181 14.45889 0.005100 0.000481 -0.004046 4.60671 19.53884 6.38981 0.006091 0.009324 -0.017143 7.10424 0.22806 6.38981 -0.006091 -0.009324 -0.017143 3.55157 9.39829 15.27206 -0.002020 0.001464 0.012808 8.15938 10.36861 15.27206 0.002020 -0.001464 0.012808 7.95676 8.35899 6.40668 0.000083 0.005644 -0.001759 3.75419 11.40790 6.40668 -0.000083 -0.005644 -0.001759 9.21397 18.27391 14.49779 0.008045 0.010826 -0.007113 2.49698 1.49298 14.49779 -0.008045 -0.010826 -0.007113 8.34388 9.76236 6.98378 0.011584 0.006006 0.006464 3.36707 10.00454 6.98378 -0.011584 -0.006006 0.006464 9.42867 19.57230 15.38451 -0.002180 0.001266 -0.012600 2.28228 0.19460 15.38451 0.002180 -0.001266 -0.012600 8.72612 14.67873 8.88085 0.006844 0.003677 -0.001631 2.98483 5.08817 8.88085 -0.006844 -0.003677 -0.001631 3.32768 4.91909 20.27301 0.011450 -0.018640 -0.008628 8.38327 14.84781 20.27301 -0.011450 0.018640 -0.008628 7.73648 4.77464 16.89726 -0.019839 0.009538 0.006793 3.97447 14.99226 16.89726 0.019839 -0.009538 0.006793 4.34193 14.82003 11.99798 0.002197 -0.008446 -0.000056 7.36902 4.94687 11.99798 -0.002197 0.008446 -0.000056 8.03252 16.04467 8.51642 0.001426 0.005147 0.002735 3.67844 3.72222 8.51642 -0.001426 -0.005147 0.002735 4.50936 3.94810 20.73403 0.012506 -0.010925 0.003337 7.20159 15.81879 20.73403 -0.012506 0.010925 0.003337 6.85832 6.03732 16.51969 -0.006430 0.014759 -0.015452 4.85263 13.72957 16.51969 0.006430 -0.014759 -0.015452 5.11581 13.54311 12.53866 0.008807 0.009826 -0.002331 6.59515 6.22379 12.53866 -0.008807 -0.009826 -0.002331 3.41598 18.25585 12.47226 -0.004488 -0.009474 0.000262 8.29497 1.51105 12.47226 0.004488 0.009474 0.000262 9.06981 0.87113 17.19610 0.004797 -0.000452 0.008805 2.64114 18.89577 17.19610 -0.004797 0.000452 0.008805 2.30884 8.17906 20.33748 0.005217 0.003811 -0.003873 9.40211 11.58784 20.33748 -0.005217 -0.003811 -0.003873 10.09399 10.70873 9.02010 0.011557 0.004816 -0.002985 1.61696 9.05817 9.02010 -0.011557 -0.004816 -0.002985 4.07701 19.54195 13.16069 0.003792 0.014524 0.012294 7.63394 0.22495 13.16069 -0.003792 -0.014524 0.012294 7.93841 1.60722 16.49421 0.013938 -0.012191 0.014240 3.77254 18.15967 16.49421 -0.013938 0.012191 0.014240 3.58690 8.93787 20.78010 0.003301 -0.002845 0.006125 8.12405 10.82903 20.78010 -0.003301 0.002845 0.006125 8.96036 11.45234 8.32963 -0.007441 0.007720 -0.001364 2.75059 8.31455 8.32963 0.007441 -0.007720 -0.001364 7.41363 18.86950 9.20555 0.000636 0.004088 0.001983 4.29733 0.89739 9.20555 -0.000636 -0.004088 0.001983 3.66882 1.62205 20.22769 -0.001666 0.006811 -0.000841 8.04213 18.14484 20.22769 0.001666 -0.006811 -0.000841 6.43234 8.95622 17.07424 -0.009262 -0.001352 0.006995 5.27861 10.81068 17.07424 0.009262 0.001352 0.006995 4.67502 11.13065 12.71971 -0.004472 -0.010602 -0.005256 7.03593 8.63624 12.71971 0.004472 0.010602 -0.005256 8.54658 18.48314 8.22259 -0.006031 0.000563 -0.004264 3.16437 1.28376 8.22259 0.006031 -0.000563 -0.004264 2.21185 1.20900 20.74074 -0.001145 0.009172 -0.005470 9.49910 18.55789 20.74074 0.001145 -0.009172 -0.005470 7.69926 8.50342 16.27039 0.012780 -0.007326 -0.013841 4.01169 11.26348 16.27039 -0.012780 0.007326 -0.013841 3.87362 9.83571 13.06109 0.001903 -0.005567 0.009651 7.83733 9.93119 13.06109 -0.001903 0.005567 0.009651 4.88349 16.05434 8.50568 0.007701 -0.005103 0.023995 6.82746 3.71255 8.50568 -0.007701 0.005103 0.023995 7.29040 4.08213 20.42876 -0.008324 -0.022037 -0.030333 4.42055 15.68477 20.42876 0.008324 0.022037 -0.030333 3.93321 6.03838 16.58736 -0.002889 -0.002244 -0.004361 7.77775 13.72852 16.58736 0.002889 0.002244 -0.004361 7.90596 13.83704 12.56211 0.000251 0.002970 0.013483 3.80499 5.92986 12.56211 -0.000251 -0.002970 0.013483 5.15956 16.92917 9.79397 0.003547 -0.007805 -0.001794 6.55139 2.83773 9.79397 -0.003547 0.007805 -0.001794 7.09668 2.79158 19.60007 0.003224 -0.011617 -0.003472 4.61427 16.97531 19.60007 -0.003224 0.011617 -0.003472 4.26168 6.99015 17.82013 -0.001232 -0.010122 0.000970 7.44927 12.77675 17.82013 0.001232 0.010122 0.000970 8.25476 12.85877 11.38142 0.003842 -0.010793 -0.004050 3.45619 6.90813 11.38142 -0.003842 0.010793 -0.004050 8.21215 5.93091 6.48501 -0.001528 -0.009672 -0.006601 3.49881 13.83599 6.48501 0.001528 0.009672 -0.006601 9.28833 15.95121 14.56423 -0.006680 -0.008987 0.009803 2.42263 3.81569 14.56423 0.006680 0.008987 0.009803 9.50064 6.78805 6.84720 0.003634 0.003179 0.005215 2.21031 12.97884 6.84720 -0.003634 -0.003179 0.005215 10.67860 16.68216 14.76314 -0.001226 0.001599 0.003231 1.03235 3.08473 14.76314 0.001226 -0.001599 0.003231 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.030505 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2058456048 eV energy without entropy= -1372.2058456048 energy(sigma->0) = -1372.20584560 d Force = 0.4956577E-03[ 0.442E-03, 0.549E-03] d Energy = 0.5008611E-03-0.520E-05 d Force =-0.2230902E+01[-0.223E+01,-0.223E+01] d Ewald =-0.2230902E+01 0.278E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000501 1 .order -0.000496 -0.000549 -0.000442 (g-gl).g = 0.611E-02 g.g = 0.555E-02 gl.gl = 0.332E-02 g(Force) = 0.555E-02 g(Stress)= 0.000E+00 ortho =-0.105E-03 gamma = 1.84227 trial = 0.10249 opt step = 0.40996 (harmonic = 0.52482) maximal distance =0.00319734 next E = -1372.206751 (d E = -0.00141) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1042355E-02 (-0.5150857E-01) number of electron 1119.9999996 magnetization augmentation part 70.0373273 magnetization free energy = -0.135031498940E+04 energy without entropy= -0.135031498940E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1089884E-02 (-0.1228231E-02) number of electron 1119.9999996 magnetization augmentation part 70.0375380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9529 0.9529 free energy = -0.135031607928E+04 energy without entropy= -0.135031607928E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.5299899E-04 (-0.2972289E-04) number of electron 1119.9999996 magnetization augmentation part 70.0374182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4003 1.0586 1.7420 free energy = -0.135031602628E+04 energy without entropy= -0.135031602628E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1139299E-04 (-0.1907575E-04) number of electron 1119.9999996 magnetization augmentation part 70.0373253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3418 2.0962 0.9646 0.9646 free energy = -0.135031601489E+04 energy without entropy= -0.135031601489E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.5247566E-06 (-0.3450469E-05) number of electron 1119.9999996 magnetization augmentation part 70.0373253 magnetization free energy = -0.135031601541E+04 energy without entropy= -0.135031601541E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5060 2 -39.5060 3 -38.0435 4 -38.0435 5 -39.1807 6 -39.1807 7 -37.6742 8 -37.6742 9 -37.9882 10 -37.9882 11 -37.2394 12 -37.2394 13 -37.0018 14 -37.0018 15 -38.5125 16 -38.5125 17 -41.7646 18 -43.8029 19 -43.3607 20 -41.9107 21 -42.3266 22 -42.3266 23 -41.1438 24 -41.1438 25 -42.1635 26 -42.1635 27 -41.1080 28 -41.1080 29 -40.9380 30 -40.9380 31 -42.6308 32 -42.6308 33 -98.1760 34 -98.1760 35 -97.3193 36 -97.3193 37 -96.4883 38 -96.4883 39 -98.9263 40 -98.9263 41 -98.2832 42 -98.2832 43 -96.3334 44 -96.3334 45 -96.9203 46 -96.9203 47 -98.1397 48 -98.1397 49 -97.1241 50 -97.1241 51 -96.3741 52 -96.3741 53 -96.6073 54 -96.6073 55 -95.9674 56 -95.9674 57 -95.9057 58 -95.9057 59 -95.7769 60 -95.7769 61 -94.4011 62 -94.4011 63 -97.2639 64 -97.2639 65 -77.7775 66 -77.7775 67 -76.1904 68 -76.1904 69 -76.4626 70 -76.4626 71 -77.8892 72 -77.8892 73 -77.8644 74 -77.8644 75 -76.7911 76 -76.7911 77 -76.3743 78 -76.3743 79 -78.3540 80 -78.3540 81 -77.6419 82 -77.6419 83 -76.8303 84 -76.8303 85 -76.1236 86 -76.1236 87 -78.4412 88 -78.4412 89 -77.6466 90 -77.6466 91 -76.9727 92 -76.9727 93 -75.6921 94 -75.6921 95 -78.6939 96 -78.6939 97 -78.1292 98 -78.1292 99 -75.6884 100 -75.6884 101 -76.6866 102 -76.6866 103 -77.6638 104 -77.6638 105 -77.8826 106 -77.8826 107 -76.1949 108 -76.1949 109 -76.5161 110 -76.5161 111 -77.8449 112 -77.8449 113 -77.7871 114 -77.7871 115 -76.9147 116 -76.9147 117 -76.1985 118 -76.1985 119 -78.4955 120 -78.4955 121 -77.6754 122 -77.6754 123 -75.7592 124 -75.7592 125 -76.2786 126 -76.2786 127 -77.4766 128 -77.4766 129 -79.6653 130 -79.6653 131 -78.3750 132 -78.3750 133 -79.3328 134 -79.3328 135 -77.6702 136 -77.6702 137 -78.8107 138 -78.8107 139 -77.0884 140 -77.0884 141 -77.5948 142 -77.5948 143 -77.8701 144 -77.8701 145 -77.3183 146 -77.3183 147 -77.5615 148 -77.5615 149 -76.1165 150 -76.1165 151 -79.0378 152 -79.0378 153 -78.3867 154 -78.3867 155 -76.8475 156 -76.8475 157 -77.7768 158 -77.7768 159 -77.8856 160 -77.8856 161 -78.5261 162 -78.5261 163 -77.3651 164 -77.3651 165 -77.2134 166 -77.2134 167 -78.0588 168 -78.0588 169 -78.8799 170 -78.8799 171 -77.6517 172 -77.6517 173 -42.7109 174 -42.7109 175 -41.7452 176 -41.7452 177 -43.3098 178 -43.3098 179 -41.6151 180 -41.6151 181 -42.2249 182 -42.2249 183 -40.6351 184 -40.6351 185 -42.8689 186 -42.8689 187 -41.0521 188 -41.0521 189 -42.3620 190 -42.3620 191 -39.5439 192 -39.5439 193 -40.7750 194 -40.7750 195 -40.8812 196 -40.8812 197 -42.0698 198 -42.0698 199 -41.1719 200 -41.1719 201 -41.3380 202 -41.3380 203 -41.1979 204 -41.1979 205 -40.7840 206 -40.7840 207 -40.7819 208 -40.7819 209 -39.4115 210 -39.4115 211 -42.6079 212 -42.6079 213 -40.6532 214 -40.6532 215 -41.0602 216 -41.0602 217 -39.5242 218 -39.5242 219 -42.4388 220 -42.4388 221 -42.0694 222 -42.0694 223 -40.8780 224 -40.8780 225 -41.1504 226 -41.1504 227 -41.5011 228 -41.5011 229 -41.8250 230 -41.8250 231 -39.7825 232 -39.7825 233 -41.4537 234 -41.4537 235 -41.1015 236 -41.1015 237 -42.0999 238 -42.0999 239 -41.4621 240 -41.4621 241 -40.9254 242 -40.9254 243 -41.3453 244 -41.3453 245 -41.8702 246 -41.8702 247 -40.1799 248 -40.1799 249 -40.3595 250 -40.3595 251 -41.4517 252 -41.4517 253 -42.4014 254 -42.4014 255 -41.2594 256 -41.2594 257 -42.3875 258 -42.3875 259 -40.9629 260 -40.9629 E-fermi : -1.6303 XC(G=0): -5.0616 alpha+bet : -4.2727 Fermi energy: -1.6302787900 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2244 2.00000 2 -32.2244 2.00000 3 -31.9166 2.00000 4 -31.9166 2.00000 5 -31.2422 2.00000 6 -31.2422 2.00000 7 -30.7606 2.00000 8 -30.7606 2.00000 9 -30.7224 2.00000 10 -30.7224 2.00000 11 -30.4085 2.00000 12 -30.4085 2.00000 13 -29.9634 2.00000 14 -29.9634 2.00000 15 -29.7338 2.00000 16 -29.7338 2.00000 17 -27.3852 2.00000 18 -27.3421 2.00000 19 -26.6998 2.00000 20 -26.6546 2.00000 21 -26.6126 2.00000 22 -26.5609 2.00000 23 -26.5529 2.00000 24 -26.4901 2.00000 25 -25.7528 2.00000 26 -25.6868 2.00000 27 -25.3283 2.00000 28 -25.2554 2.00000 29 -24.8589 2.00000 30 -24.7987 2.00000 31 -24.7152 2.00000 32 -24.6652 2.00000 33 -24.2248 2.00000 34 -24.2010 2.00000 35 -24.0354 2.00000 36 -24.0015 2.00000 37 -23.7630 2.00000 38 -23.6550 2.00000 39 -23.4521 2.00000 40 -23.4500 2.00000 41 -23.3899 2.00000 42 -23.3804 2.00000 43 -23.2651 2.00000 44 -23.2295 2.00000 45 -23.1899 2.00000 46 -23.1799 2.00000 47 -23.1666 2.00000 48 -23.1326 2.00000 49 -23.1145 2.00000 50 -23.0557 2.00000 51 -23.0527 2.00000 52 -23.0474 2.00000 53 -23.0304 2.00000 54 -23.0072 2.00000 55 -22.7754 2.00000 56 -22.7722 2.00000 57 -22.5744 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-0.002255 3.41996 0.59515 8.88392 -0.009108 0.006189 -0.002255 3.05961 0.87003 20.31336 -0.001454 0.002415 -0.003838 8.65135 18.89687 20.31336 0.001454 -0.002415 -0.003838 7.30019 9.27488 16.72121 0.006346 0.010779 0.001677 4.41076 10.49202 16.72121 -0.006346 -0.010779 0.001677 4.30138 10.32391 12.30376 0.012658 0.008493 0.001122 7.40958 9.44299 12.30376 -0.012658 -0.008493 0.001122 5.22266 16.01474 9.42985 -0.009417 0.001594 -0.009907 6.48829 3.75216 9.42985 0.009417 -0.001594 -0.009907 6.67091 3.68055 19.79700 0.002325 0.012301 0.005374 5.04004 16.08635 19.79700 -0.002325 -0.012301 0.005374 4.17165 6.03827 17.53952 -0.008556 0.020656 0.003937 7.53931 13.72863 17.53952 0.008556 -0.020656 0.003937 7.84578 13.74024 11.57034 -0.012091 0.012418 -0.013196 3.86517 6.02666 11.57034 0.012091 -0.012418 -0.013196 8.51589 6.83215 6.76096 -0.004073 0.001750 0.005982 3.19507 12.93475 6.76096 0.004073 -0.001750 0.005982 9.80016 16.75755 14.30252 0.000137 0.018741 -0.005847 1.91079 3.00934 14.30252 -0.000137 -0.018741 -0.005847 3.99023 18.09480 6.23100 0.000357 0.020347 -0.006716 7.72072 1.67210 6.23100 -0.000357 -0.020347 -0.006716 3.15739 8.12517 14.45699 -0.004819 -0.005910 -0.003533 8.55356 11.64173 14.45699 0.004819 0.005910 -0.003533 4.60633 19.53999 6.38666 0.000177 0.008017 -0.019119 7.10463 0.22691 6.38666 -0.000177 -0.008017 -0.019119 3.55179 9.39748 15.27202 -0.004879 -0.000760 0.008867 8.15916 10.36942 15.27202 0.004879 0.000760 0.008867 7.95683 8.35898 6.40665 0.002082 0.003510 -0.000355 3.75412 11.40791 6.40665 -0.002082 -0.003510 -0.000355 9.21497 18.27514 14.49865 0.004143 0.013898 -0.007300 2.49598 1.49176 14.49865 -0.004143 -0.013898 -0.007300 8.34394 9.76239 6.98408 0.011587 0.003654 0.005681 3.36702 10.00450 6.98408 -0.011587 -0.003654 0.005681 9.42840 19.57405 15.38495 -0.002644 0.001302 -0.012729 2.28255 0.19285 15.38495 0.002644 -0.001302 -0.012729 8.72623 14.67965 8.88099 0.005258 0.005449 -0.000894 2.98472 5.08725 8.88099 -0.005258 -0.005449 -0.000894 3.32817 4.91770 20.27339 0.002991 -0.010496 -0.001244 8.38278 14.84920 20.27339 -0.002991 0.010496 -0.001244 7.73604 4.77497 16.89781 -0.015698 0.004985 0.004647 3.97491 14.99193 16.89781 0.015698 -0.004985 0.004647 4.34200 14.82063 11.99845 0.000390 -0.005400 -0.000398 7.36895 4.94627 11.99845 -0.000390 0.005400 -0.000398 8.03246 16.04561 8.51674 0.002042 0.005715 0.002037 3.67849 3.72129 8.51674 -0.002042 -0.005715 0.002037 4.51062 3.94723 20.73414 0.009745 -0.008704 0.002602 7.20033 15.81966 20.73414 -0.009745 0.008704 0.002602 6.85812 6.03774 16.51965 -0.003124 0.002018 -0.000804 4.85283 13.72916 16.51965 0.003124 -0.002018 -0.000804 5.11634 13.54412 12.53913 0.008480 0.010463 -0.005880 6.59461 6.22278 12.53913 -0.008480 -0.010463 -0.005880 3.41539 18.25616 12.47212 -0.005469 -0.011950 -0.000145 8.29556 1.51074 12.47212 0.005469 0.011950 -0.000145 9.07006 0.87197 17.19678 0.004917 -0.004944 0.009375 2.64089 18.89492 17.19678 -0.004917 0.004944 0.009375 2.30954 8.17956 20.33742 -0.009262 -0.006163 -0.009704 9.40141 11.58734 20.33742 0.009262 0.006163 -0.009704 10.09311 10.70878 9.01926 0.008379 0.003158 -0.003478 1.61784 9.05811 9.01926 -0.008379 -0.003158 -0.003478 4.07704 19.54159 13.16061 0.003662 0.015089 0.011264 7.63391 0.22531 13.16061 -0.003662 -0.015089 0.011264 7.93931 1.60823 16.49529 0.009032 -0.005531 0.009800 3.77164 18.15866 16.49529 -0.009032 0.005531 0.009800 3.58621 8.93722 20.77991 0.017884 0.005155 0.010491 8.12474 10.82968 20.77991 -0.017884 -0.005155 0.010491 8.95797 11.45214 8.33077 -0.004090 -0.000107 -0.000383 2.75299 8.31476 8.33077 0.004090 0.000107 -0.000383 7.41350 18.86953 9.20627 0.001703 0.002500 -0.000110 4.29745 0.89737 9.20627 -0.001703 -0.002500 -0.000110 3.66888 1.62297 20.22591 0.000786 0.009314 -0.001138 8.04207 18.14392 20.22591 -0.000786 -0.009314 -0.001138 6.43213 8.95635 17.07392 -0.003009 -0.001852 0.004022 5.27882 10.81054 17.07392 0.003009 0.001852 0.004022 4.67606 11.13034 12.72005 0.004935 0.009467 -0.006249 7.03490 8.63655 12.72005 -0.004935 -0.009467 -0.006249 8.54649 18.48382 8.22247 -0.008023 -0.000568 -0.004175 3.16446 1.28308 8.22247 0.008023 0.000568 -0.004175 2.21276 1.20899 20.74035 0.005759 0.006346 -0.009003 9.49819 18.55791 20.74035 -0.005759 -0.006346 -0.009003 7.69973 8.50391 16.26982 0.004748 0.002656 -0.005450 4.01122 11.26299 16.26982 -0.004748 -0.002656 -0.005450 3.87419 9.83764 13.06173 -0.004407 -0.015565 0.005392 7.83677 9.92926 13.06173 0.004407 0.015565 0.005392 4.88403 16.05402 8.50526 0.003330 -0.001910 0.015212 6.82692 3.71288 8.50526 -0.003330 0.001910 0.015212 7.29118 4.08153 20.42684 0.010812 -0.011955 -0.012713 4.41977 15.68537 20.42684 -0.010812 0.011955 -0.012713 3.93218 6.03825 16.58746 -0.002512 -0.004266 -0.003039 7.77877 13.72865 16.58746 0.002512 0.004266 -0.003039 7.90673 13.83736 12.56175 -0.000210 0.003448 0.012689 3.80422 5.92954 12.56175 0.000210 -0.003448 0.012689 5.15955 16.92900 9.79383 0.002409 -0.004760 -0.003655 6.55140 2.83790 9.79383 -0.002409 0.004760 -0.003655 7.09614 2.79107 19.59870 0.000869 -0.002272 0.001813 4.61482 16.97583 19.59870 -0.000869 0.002272 0.001813 4.26078 6.99005 17.81994 -0.001564 -0.016626 0.000550 7.45017 12.77684 17.81994 0.001564 0.016626 0.000550 8.25478 12.85888 11.38113 0.004240 -0.010629 -0.004617 3.45617 6.90802 11.38113 -0.004240 0.010629 -0.004617 8.21247 5.93076 6.48522 -0.000258 -0.009170 -0.006161 3.49848 13.83614 6.48522 0.000258 0.009170 -0.006161 9.28847 15.95275 14.56489 -0.002908 -0.003706 0.008112 2.42248 3.81415 14.56489 0.002908 0.003706 0.008112 9.50088 6.78811 6.84765 0.004789 0.002037 0.005531 2.21007 12.97879 6.84765 -0.004789 -0.002037 0.005531 10.67890 16.68343 14.76360 0.003566 0.000344 0.005942 1.03205 3.08346 14.76360 -0.003566 -0.000344 0.005942 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.022277 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2067168906 eV energy without entropy= -1372.2067168906 energy(sigma->0) = -1372.20671689 d Force = 0.8643486E-03[ 0.403E-03, 0.133E-02] d Energy = 0.8712858E-03-0.694E-05 d Force =-0.6688551E+01[-0.669E+01,-0.669E+01] d Ewald =-0.6688552E+01 0.951E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.5096948E-03 (-0.9825232E-02) number of electron 1119.9999997 magnetization augmentation part 70.0376339 magnetization free energy = -0.135031550519E+04 energy without entropy= -0.135031550519E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2171326E-03 (-0.2417507E-03) number of electron 1119.9999997 magnetization augmentation part 70.0377456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9555 0.9555 free energy = -0.135031572233E+04 energy without entropy= -0.135031572233E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.9970026E-05 (-0.5204572E-05) number of electron 1119.9999997 magnetization augmentation part 70.0377456 magnetization free energy = -0.135031571236E+04 energy without entropy= -0.135031571236E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5059 2 -39.5059 3 -38.0438 4 -38.0438 5 -39.1805 6 -39.1805 7 -37.6747 8 -37.6747 9 -37.9884 10 -37.9884 11 -37.2390 12 -37.2390 13 -37.0017 14 -37.0017 15 -38.5125 16 -38.5125 17 -41.7642 18 -43.8028 19 -43.3592 20 -41.9113 21 -42.3269 22 -42.3269 23 -41.1442 24 -41.1442 25 -42.1635 26 -42.1635 27 -41.1082 28 -41.1082 29 -40.9383 30 -40.9383 31 -42.6302 32 -42.6302 33 -98.1759 34 -98.1759 35 -97.3197 36 -97.3197 37 -96.4887 38 -96.4887 39 -98.9266 40 -98.9266 41 -98.2832 42 -98.2832 43 -96.3333 44 -96.3333 45 -96.9205 46 -96.9205 47 -98.1392 48 -98.1392 49 -97.1236 50 -97.1236 51 -96.3742 52 -96.3742 53 -96.6070 54 -96.6070 55 -95.9684 56 -95.9684 57 -95.9064 58 -95.9064 59 -95.7770 60 -95.7770 61 -94.4004 62 -94.4004 63 -97.2630 64 -97.2630 65 -77.7766 66 -77.7766 67 -76.1908 68 -76.1908 69 -76.4616 70 -76.4616 71 -77.8874 72 -77.8874 73 -77.8645 74 -77.8645 75 -76.7907 76 -76.7907 77 -76.3759 78 -76.3759 79 -78.3559 80 -78.3559 81 -77.6418 82 -77.6418 83 -76.8311 84 -76.8311 85 -76.1226 86 -76.1226 87 -78.4398 88 -78.4398 89 -77.6458 90 -77.6458 91 -76.9730 92 -76.9730 93 -75.6912 94 -75.6912 95 -78.6932 96 -78.6932 97 -78.1288 98 -78.1288 99 -75.6910 100 -75.6910 101 -76.6894 102 -76.6894 103 -77.6650 104 -77.6650 105 -77.8829 106 -77.8829 107 -76.1954 108 -76.1954 109 -76.5158 110 -76.5158 111 -77.8444 112 -77.8444 113 -77.7873 114 -77.7873 115 -76.9154 116 -76.9154 117 -76.2000 118 -76.2000 119 -78.4972 120 -78.4972 121 -77.6764 122 -77.6764 123 -75.7561 124 -75.7561 125 -76.2782 126 -76.2782 127 -77.4752 128 -77.4752 129 -79.6652 130 -79.6652 131 -78.3757 132 -78.3757 133 -79.3317 134 -79.3317 135 -77.6701 136 -77.6701 137 -78.8102 138 -78.8102 139 -77.0899 140 -77.0899 141 -77.5953 142 -77.5953 143 -77.8711 144 -77.8711 145 -77.3191 146 -77.3191 147 -77.5613 148 -77.5613 149 -76.1204 150 -76.1204 151 -79.0376 152 -79.0376 153 -78.3858 154 -78.3858 155 -76.8480 156 -76.8480 157 -77.7760 158 -77.7760 159 -77.8888 160 -77.8888 161 -78.5271 162 -78.5271 163 -77.3646 164 -77.3646 165 -77.2143 166 -77.2143 167 -78.0588 168 -78.0588 169 -78.8790 170 -78.8790 171 -77.6521 172 -77.6521 173 -42.7107 174 -42.7107 175 -41.7470 176 -41.7470 177 -43.3082 178 -43.3082 179 -41.6149 180 -41.6149 181 -42.2247 182 -42.2247 183 -40.6335 184 -40.6335 185 -42.8674 186 -42.8674 187 -41.0526 188 -41.0526 189 -42.3606 190 -42.3606 191 -39.5471 192 -39.5471 193 -40.7761 194 -40.7761 195 -40.8829 196 -40.8829 197 -42.0700 198 -42.0700 199 -41.1729 200 -41.1729 201 -41.3357 202 -41.3357 203 -41.1986 204 -41.1986 205 -40.7847 206 -40.7847 207 -40.7819 208 -40.7819 209 -39.4151 210 -39.4151 211 -42.6060 212 -42.6060 213 -40.6533 214 -40.6533 215 -41.0614 216 -41.0614 217 -39.5276 218 -39.5276 219 -42.4377 220 -42.4377 221 -42.0689 222 -42.0689 223 -40.8790 224 -40.8790 225 -41.1499 226 -41.1499 227 -41.5060 228 -41.5060 229 -41.8240 230 -41.8240 231 -39.7818 232 -39.7818 233 -41.4519 234 -41.4519 235 -41.1032 236 -41.1032 237 -42.1021 238 -42.1021 239 -41.4644 240 -41.4644 241 -40.9258 242 -40.9258 243 -41.3451 244 -41.3451 245 -41.8712 246 -41.8712 247 -40.1790 248 -40.1790 249 -40.3596 250 -40.3596 251 -41.4517 252 -41.4517 253 -42.4007 254 -42.4007 255 -41.2584 256 -41.2584 257 -42.3871 258 -42.3871 259 -40.9642 260 -40.9642 E-fermi : -1.6303 XC(G=0): -5.0621 alpha+bet : -4.2727 Fermi energy: -1.6302859098 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2242 2.00000 2 -32.2242 2.00000 3 -31.9164 2.00000 4 -31.9164 2.00000 5 -31.2422 2.00000 6 -31.2422 2.00000 7 -30.7609 2.00000 8 -30.7609 2.00000 9 -30.7225 2.00000 10 -30.7225 2.00000 11 -30.4090 2.00000 12 -30.4090 2.00000 13 -29.9630 2.00000 14 -29.9630 2.00000 15 -29.7337 2.00000 16 -29.7337 2.00000 17 -27.3848 2.00000 18 -27.3417 2.00000 19 -26.6998 2.00000 20 -26.6546 2.00000 21 -26.6134 2.00000 22 -26.5618 2.00000 23 -26.5537 2.00000 24 -26.4909 2.00000 25 -25.7542 2.00000 26 -25.6883 2.00000 27 -25.3283 2.00000 28 -25.2552 2.00000 29 -24.8589 2.00000 30 -24.7988 2.00000 31 -24.7145 2.00000 32 -24.6645 2.00000 33 -24.2242 2.00000 34 -24.2004 2.00000 35 -24.0344 2.00000 36 -24.0005 2.00000 37 -23.7617 2.00000 38 -23.6539 2.00000 39 -23.4516 2.00000 40 -23.4495 2.00000 41 -23.3891 2.00000 42 -23.3797 2.00000 43 -23.2665 2.00000 44 -23.2312 2.00000 45 -23.1894 2.00000 46 -23.1801 2.00000 47 -23.1673 2.00000 48 -23.1317 2.00000 49 -23.1138 2.00000 50 -23.0548 2.00000 51 -23.0526 2.00000 52 -23.0483 2.00000 53 -23.0313 2.00000 54 -23.0062 2.00000 55 -22.7753 2.00000 56 -22.7721 2.00000 57 -22.5745 2.00000 58 -22.5562 2.00000 59 -22.5537 2.00000 60 -22.5314 2.00000 61 -22.5295 2.00000 62 -22.5080 2.00000 63 -22.5063 2.00000 64 -22.4973 2.00000 65 -22.4753 2.00000 66 -22.4465 2.00000 67 -22.4442 2.00000 68 -22.4132 2.00000 69 -22.4109 2.00000 70 -22.3792 2.00000 71 -22.3751 2.00000 72 -22.3749 2.00000 73 -22.3590 2.00000 74 -22.3571 2.00000 75 -22.3501 2.00000 76 -22.3210 2.00000 77 -22.3094 2.00000 78 -22.3005 2.00000 79 -22.2857 2.00000 80 -22.2827 2.00000 81 -22.2757 2.00000 82 -22.2449 2.00000 83 -22.2447 2.00000 84 -22.2281 2.00000 85 -22.2164 2.00000 86 -22.2013 2.00000 87 -22.0923 2.00000 88 -22.0580 2.00000 89 -22.0553 2.00000 90 -22.0541 2.00000 91 -21.8801 2.00000 92 -21.8796 2.00000 93 -21.8513 2.00000 94 -21.8101 2.00000 95 -21.6512 2.00000 96 -21.6469 2.00000 97 -21.6170 2.00000 98 -21.5619 2.00000 99 -21.5150 2.00000 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9.19416 10.54543 8.64573 -0.007586 -0.000982 -0.002929 2.51679 9.22147 8.64573 0.007586 0.000982 -0.002929 8.29090 19.17175 8.88413 0.009478 -0.004567 -0.001157 3.42005 0.59514 8.88413 -0.009478 0.004567 -0.001157 3.06003 0.87017 20.31297 -0.004976 0.003656 -0.001711 8.65092 18.89672 20.31297 0.004976 -0.003656 -0.001711 7.30016 9.27500 16.72117 0.008053 0.007636 0.000283 4.41079 10.49190 16.72117 -0.008053 -0.007636 0.000283 4.30123 10.32441 12.30359 0.012424 0.006159 0.008445 7.40973 9.44248 12.30359 -0.012424 -0.006159 0.008445 5.22253 16.01471 9.42971 -0.007401 -0.000100 -0.005525 6.48842 3.75219 9.42971 0.007401 0.000100 -0.005525 6.67092 3.68048 19.79674 -0.004796 0.004261 -0.004297 5.04003 16.08642 19.79674 0.004796 -0.004261 -0.004297 4.17130 6.03813 17.53955 -0.008119 0.024757 0.002870 7.53965 13.72876 17.53955 0.008119 -0.024757 0.002870 7.84586 13.74032 11.57018 -0.012839 0.012006 -0.013133 3.86509 6.02658 11.57018 0.012839 -0.012006 -0.013133 8.51600 6.83204 6.76123 -0.005432 0.002157 0.005526 3.19496 12.93486 6.76123 0.005432 -0.002157 0.005526 9.80030 16.75825 14.30284 -0.002732 0.016681 -0.006310 1.91065 3.00864 14.30284 0.002732 -0.016681 -0.006310 3.99048 18.09507 6.23068 -0.000664 0.019163 -0.006715 7.72048 1.67182 6.23068 0.000664 -0.019163 -0.006715 3.15772 8.12520 14.45617 -0.004779 -0.008159 -0.002825 8.55324 11.64169 14.45617 0.004779 0.008159 -0.002825 4.60616 19.54049 6.38529 -0.002360 0.007286 -0.019308 7.10479 0.22641 6.38529 0.002360 -0.007286 -0.019308 3.55188 9.39712 15.27200 -0.005939 -0.001538 0.007549 8.15907 10.36977 15.27200 0.005939 0.001538 0.007549 7.95686 8.35898 6.40664 0.002962 0.002418 0.000315 3.75409 11.40792 6.40664 -0.002962 -0.002418 0.000315 9.21541 18.27567 14.49903 0.002210 0.015348 -0.007381 2.49554 1.49123 14.49903 -0.002210 -0.015348 -0.007381 8.34396 9.76241 6.98421 0.011547 0.002616 0.005338 3.36699 10.00449 6.98421 -0.011547 -0.002616 0.005338 9.42828 19.57481 15.38515 -0.002954 0.000945 -0.013193 2.28267 0.19209 15.38515 0.002954 -0.000945 -0.013193 8.72628 14.68004 8.88105 0.004666 0.005879 -0.000607 2.98467 5.08685 8.88105 -0.004666 -0.005879 -0.000607 3.32839 4.91709 20.27356 -0.000761 -0.006795 0.001899 8.38256 14.84980 20.27356 0.000761 0.006795 0.001899 7.73585 4.77512 16.89805 -0.013801 0.003008 0.003859 3.97510 14.99178 16.89805 0.013801 -0.003008 0.003859 4.34203 14.82089 11.99865 -0.000380 -0.004281 -0.000488 7.36892 4.94601 11.99865 0.000380 0.004281 -0.000488 8.03244 16.04602 8.51687 0.002329 0.005662 0.001841 3.67851 3.72088 8.51687 -0.002329 -0.005662 0.001841 4.51117 3.94685 20.73418 0.008217 -0.007362 0.001777 7.19979 15.82004 20.73418 -0.008217 0.007362 0.001777 6.85803 6.03792 16.51963 -0.001657 -0.003561 0.005710 4.85292 13.72898 16.51963 0.001657 0.003561 0.005710 5.11658 13.54456 12.53934 0.008388 0.010422 -0.007053 6.59438 6.22234 12.53934 -0.008388 -0.010422 -0.007053 3.41514 18.25630 12.47206 -0.005778 -0.012794 -0.000394 8.29581 1.51060 12.47206 0.005778 0.012794 -0.000394 9.07017 0.87234 17.19708 0.005320 -0.007060 0.009759 2.64078 18.89456 17.19708 -0.005320 0.007060 0.009759 2.30985 8.17978 20.33739 -0.015578 -0.010175 -0.011982 9.40111 11.58712 20.33739 0.015578 0.010175 -0.011982 10.09273 10.70881 9.01890 0.006872 0.002229 -0.003812 1.61822 9.05809 9.01890 -0.006872 -0.002229 -0.003812 4.07705 19.54143 13.16057 0.003519 0.015264 0.010563 7.63390 0.22546 13.16057 -0.003519 -0.015264 0.010563 7.93970 1.60867 16.49577 0.006788 -0.002304 0.007711 3.77125 18.15822 16.49577 -0.006788 0.002304 0.007711 3.58591 8.93693 20.77983 0.023628 0.008853 0.012223 8.12504 10.82997 20.77983 -0.023628 -0.008853 0.012223 8.95692 11.45205 8.33127 -0.002435 -0.004258 0.000190 2.75403 8.31485 8.33127 0.002435 0.004258 0.000190 7.41345 18.86954 9.20658 0.002316 0.001733 -0.001112 4.29751 0.89736 9.20658 -0.002316 -0.001733 -0.001112 3.66891 1.62337 20.22513 0.001387 0.009817 -0.000855 8.04204 18.14352 20.22513 -0.001387 -0.009817 -0.000855 6.43204 8.95641 17.07378 -0.000558 -0.002188 0.003004 5.27891 10.81048 17.07378 0.000558 0.002188 0.003004 4.67651 11.13021 12.72021 0.008860 0.017309 -0.007097 7.03445 8.63669 12.72021 -0.008860 -0.017309 -0.007097 8.54645 18.48412 8.22241 -0.008865 -0.001083 -0.004144 3.16450 1.28278 8.22241 0.008865 0.001083 -0.004144 2.21317 1.20899 20.74019 0.008495 0.005024 -0.010199 9.49779 18.55791 20.74019 -0.008495 -0.005024 -0.010199 7.69993 8.50412 16.26957 0.001451 0.006665 -0.001953 4.01102 11.26278 16.26957 -0.001451 -0.006665 -0.001953 3.87443 9.83848 13.06201 -0.006864 -0.019878 0.003197 7.83652 9.92842 13.06201 0.006864 0.019878 0.003197 4.88426 16.05387 8.50508 0.001412 -0.000493 0.011676 6.82669 3.71302 8.50508 -0.001412 0.000493 0.011676 7.29152 4.08126 20.42600 0.019000 -0.007466 -0.004705 4.41943 15.68563 20.42600 -0.019000 0.007466 -0.004705 3.93174 6.03819 16.58750 -0.002196 -0.005109 -0.002436 7.77922 13.72871 16.58750 0.002196 0.005109 -0.002436 7.90707 13.83750 12.56159 -0.000625 0.003542 0.012311 3.80388 5.92940 12.56159 0.000625 -0.003542 0.012311 5.15955 16.92892 9.79377 0.001828 -0.003404 -0.004452 6.55140 2.83797 9.79377 -0.001828 0.003404 -0.004452 7.09590 2.79084 19.59810 -0.000188 0.001731 0.004116 4.61505 16.97606 19.59810 0.000188 -0.001731 0.004116 4.26039 6.99001 17.81986 -0.001692 -0.019389 0.000455 7.45056 12.77688 17.81986 0.001692 0.019389 0.000455 8.25479 12.85892 11.38101 0.004225 -0.010481 -0.004821 3.45616 6.90797 11.38101 -0.004225 0.010481 -0.004821 8.21261 5.93069 6.48530 0.000217 -0.009019 -0.006039 3.49834 13.83620 6.48530 -0.000217 0.009019 -0.006039 9.28853 15.95342 14.56518 -0.001370 -0.001773 0.007325 2.42242 3.81348 14.56518 0.001370 0.001773 0.007325 9.50098 6.78813 6.84785 0.005128 0.001472 0.005613 2.20997 12.97876 6.84785 -0.005128 -0.001472 0.005613 10.67904 16.68399 14.76380 0.005314 -0.000385 0.006883 1.03192 3.08291 14.76380 -0.005314 0.000385 0.006883 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.029639 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2067977742 eV energy without entropy= -1372.2067977742 energy(sigma->0) = -1372.20679777 d Force = 0.7586716E-04[-0.238E-04, 0.176E-03] d Energy = 0.8088355E-04-0.502E-05 d Force =-0.2914345E+01[-0.291E+01,-0.291E+01] d Ewald =-0.2914346E+01 0.798E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1821025E-03 (-0.4660009E-02) number of electron 1119.9999997 magnetization augmentation part 70.0372302 magnetization free energy = -0.135031590443E+04 energy without entropy= -0.135031590443E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1000452E-03 (-0.1165769E-03) number of electron 1119.9999997 magnetization augmentation part 70.0373644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0130 1.0130 free energy = -0.135031600447E+04 energy without entropy= -0.135031600447E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.5846086E-05 (-0.3306329E-05) number of electron 1119.9999997 magnetization augmentation part 70.0373644 magnetization free energy = -0.135031599863E+04 energy without entropy= -0.135031599863E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5058 2 -39.5058 3 -38.0441 4 -38.0441 5 -39.1805 6 -39.1805 7 -37.6750 8 -37.6750 9 -37.9883 10 -37.9883 11 -37.2386 12 -37.2386 13 -37.0016 14 -37.0016 15 -38.5123 16 -38.5123 17 -41.7646 18 -43.8032 19 -43.3597 20 -41.9117 21 -42.3268 22 -42.3268 23 -41.1446 24 -41.1446 25 -42.1628 26 -42.1628 27 -41.1089 28 -41.1089 29 -40.9379 30 -40.9379 31 -42.6301 32 -42.6301 33 -98.1755 34 -98.1755 35 -97.3200 36 -97.3200 37 -96.4889 38 -96.4889 39 -98.9272 40 -98.9272 41 -98.2831 42 -98.2831 43 -96.3337 44 -96.3337 45 -96.9208 46 -96.9208 47 -98.1387 48 -98.1387 49 -97.1228 50 -97.1228 51 -96.3750 52 -96.3750 53 -96.6067 54 -96.6067 55 -95.9689 56 -95.9689 57 -95.9068 58 -95.9068 59 -95.7770 60 -95.7770 61 -94.4001 62 -94.4001 63 -97.2625 64 -97.2625 65 -77.7770 66 -77.7770 67 -76.1912 68 -76.1912 69 -76.4610 70 -76.4610 71 -77.8878 72 -77.8878 73 -77.8645 74 -77.8645 75 -76.7923 76 -76.7923 77 -76.3738 78 -76.3738 79 -78.3557 80 -78.3557 81 -77.6413 82 -77.6413 83 -76.8311 84 -76.8311 85 -76.1236 86 -76.1236 87 -78.4409 88 -78.4409 89 -77.6460 90 -77.6460 91 -76.9744 92 -76.9744 93 -75.6924 94 -75.6924 95 -78.6955 96 -78.6955 97 -78.1314 98 -78.1314 99 -75.6887 100 -75.6887 101 -76.6902 102 -76.6902 103 -77.6644 104 -77.6644 105 -77.8811 106 -77.8811 107 -76.1978 108 -76.1978 109 -76.5158 110 -76.5158 111 -77.8441 112 -77.8441 113 -77.7868 114 -77.7868 115 -76.9143 116 -76.9143 117 -76.2008 118 -76.2008 119 -78.4958 120 -78.4958 121 -77.6745 122 -77.6745 123 -75.7566 124 -75.7566 125 -76.2785 126 -76.2785 127 -77.4746 128 -77.4746 129 -79.6657 130 -79.6657 131 -78.3767 132 -78.3767 133 -79.3310 134 -79.3310 135 -77.6708 136 -77.6708 137 -78.8099 138 -78.8099 139 -77.0904 140 -77.0904 141 -77.5957 142 -77.5957 143 -77.8722 144 -77.8722 145 -77.3187 146 -77.3187 147 -77.5615 148 -77.5615 149 -76.1210 150 -76.1210 151 -79.0381 152 -79.0381 153 -78.3849 154 -78.3849 155 -76.8476 156 -76.8476 157 -77.7758 158 -77.7758 159 -77.8895 160 -77.8895 161 -78.5276 162 -78.5276 163 -77.3650 164 -77.3650 165 -77.2151 166 -77.2151 167 -78.0582 168 -78.0582 169 -78.8781 170 -78.8781 171 -77.6520 172 -77.6520 173 -42.7155 174 -42.7155 175 -41.7451 176 -41.7451 177 -43.3074 178 -43.3074 179 -41.6150 180 -41.6150 181 -42.2247 182 -42.2247 183 -40.6351 184 -40.6351 185 -42.8646 186 -42.8646 187 -41.0551 188 -41.0551 189 -42.3595 190 -42.3595 191 -39.5499 192 -39.5499 193 -40.7787 194 -40.7787 195 -40.8849 196 -40.8849 197 -42.0701 198 -42.0701 199 -41.1716 200 -41.1716 201 -41.3368 202 -41.3368 203 -41.2014 204 -41.2014 205 -40.7826 206 -40.7826 207 -40.7808 208 -40.7808 209 -39.4167 210 -39.4167 211 -42.6047 212 -42.6047 213 -40.6510 214 -40.6510 215 -41.0638 216 -41.0638 217 -39.5256 218 -39.5256 219 -42.4381 220 -42.4381 221 -42.0674 222 -42.0674 223 -40.8776 224 -40.8776 225 -41.1480 226 -41.1480 227 -41.5080 228 -41.5080 229 -41.8241 230 -41.8241 231 -39.7827 232 -39.7827 233 -41.4511 234 -41.4511 235 -41.1024 236 -41.1024 237 -42.1053 238 -42.1053 239 -41.4647 240 -41.4647 241 -40.9261 242 -40.9261 243 -41.3420 244 -41.3420 245 -41.8724 246 -41.8724 247 -40.1789 248 -40.1789 249 -40.3644 250 -40.3644 251 -41.4485 252 -41.4485 253 -42.3986 254 -42.3986 255 -41.2564 256 -41.2564 257 -42.3852 258 -42.3852 259 -40.9628 260 -40.9628 E-fermi : -1.6301 XC(G=0): -5.0618 alpha+bet : -4.2727 Fermi energy: -1.6300962243 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2242 2.00000 2 -32.2242 2.00000 3 -31.9163 2.00000 4 -31.9163 2.00000 5 -31.2421 2.00000 6 -31.2421 2.00000 7 -30.7611 2.00000 8 -30.7611 2.00000 9 -30.7225 2.00000 10 -30.7225 2.00000 11 -30.4093 2.00000 12 -30.4093 2.00000 13 -29.9627 2.00000 14 -29.9627 2.00000 15 -29.7336 2.00000 16 -29.7336 2.00000 17 -27.3846 2.00000 18 -27.3415 2.00000 19 -26.6990 2.00000 20 -26.6537 2.00000 21 -26.6133 2.00000 22 -26.5629 2.00000 23 -26.5536 2.00000 24 -26.4920 2.00000 25 -25.7552 2.00000 26 -25.6893 2.00000 27 -25.3278 2.00000 28 -25.2547 2.00000 29 -24.8596 2.00000 30 -24.7996 2.00000 31 -24.7134 2.00000 32 -24.6633 2.00000 33 -24.2258 2.00000 34 -24.2020 2.00000 35 -24.0333 2.00000 36 -23.9994 2.00000 37 -23.7612 2.00000 38 -23.6536 2.00000 39 -23.4512 2.00000 40 -23.4490 2.00000 41 -23.3874 2.00000 42 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-21.8814 2.00000 93 -21.8507 2.00000 94 -21.8092 2.00000 95 -21.6517 2.00000 96 -21.6475 2.00000 97 -21.6182 2.00000 98 -21.5621 2.00000 99 -21.5170 2.00000 100 -21.4915 2.00000 101 -21.4857 2.00000 102 -21.4766 2.00000 103 -21.4405 2.00000 104 -21.4142 2.00000 105 -21.1787 2.00000 106 -21.1752 2.00000 107 -21.1112 2.00000 108 -21.0906 2.00000 109 -21.0153 2.00000 110 -20.9650 2.00000 111 -20.9423 2.00000 112 -20.8961 2.00000 113 -20.6931 2.00000 114 -20.6492 2.00000 115 -20.6039 2.00000 116 -20.5929 2.00000 117 -20.5751 2.00000 118 -20.5618 2.00000 119 -20.5520 2.00000 120 -20.5343 2.00000 121 -20.4919 2.00000 122 -20.4485 2.00000 123 -20.4423 2.00000 124 -20.4297 2.00000 125 -16.9024 2.00000 126 -16.9021 2.00000 127 -16.7256 2.00000 128 -16.7251 2.00000 129 -16.3069 2.00000 130 -16.3061 2.00000 131 -15.9982 2.00000 132 -15.9982 2.00000 133 -15.7785 2.00000 134 -15.7782 2.00000 135 -15.6801 2.00000 136 -15.6798 2.00000 137 -15.6602 2.00000 138 -15.6597 2.00000 139 -15.6049 2.00000 140 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9.76244 6.98434 0.008054 -0.000089 0.001821 3.36687 10.00446 6.98434 -0.008054 0.000089 0.001821 9.42818 19.57526 15.38514 0.000469 0.002941 -0.007221 2.28277 0.19164 15.38514 -0.000469 -0.002941 -0.007221 8.72635 14.68033 8.88108 0.003035 0.007518 0.000418 2.98460 5.08657 8.88108 -0.003035 -0.007518 0.000418 3.32850 4.91668 20.27368 -0.003992 -0.003372 0.004682 8.38245 14.85022 20.27368 0.003992 0.003372 0.004682 7.73561 4.77523 16.89822 -0.009809 -0.000417 0.001394 3.97534 14.99167 16.89822 0.009809 0.000417 0.001394 4.34205 14.82100 11.99877 -0.002033 -0.002156 0.000417 7.36891 4.94590 11.99877 0.002033 0.002156 0.000417 8.03245 16.04630 8.51697 0.002452 0.005756 0.001929 3.67851 3.72059 8.51697 -0.002452 -0.005756 0.001929 4.51156 3.94657 20.73422 0.005003 -0.005304 -0.001752 7.19939 15.82033 20.73422 -0.005003 0.005304 -0.001752 6.85796 6.03799 16.51967 -0.001834 -0.002529 0.004059 4.85299 13.72891 16.51967 0.001834 0.002529 0.004059 5.11679 13.54491 12.53939 0.008725 0.008037 -0.003796 6.59416 6.22199 12.53939 -0.008725 -0.008037 -0.003796 3.41494 18.25626 12.47203 -0.004371 -0.006901 -0.001369 8.29602 1.51064 12.47203 0.004371 0.006901 -0.001369 9.07028 0.87249 17.19734 0.002680 -0.008126 0.008635 2.64067 18.89441 17.19734 -0.002680 0.008126 0.008635 2.30988 8.17981 20.33726 -0.017071 -0.011971 -0.012484 9.40107 11.58709 20.33726 0.017071 0.011971 -0.012484 10.09257 10.70884 9.01865 0.001291 0.000906 -0.006020 1.61838 9.05805 9.01865 -0.001291 -0.000906 -0.006020 4.07709 19.54148 13.16064 0.000064 0.012464 0.004041 7.63387 0.22541 13.16064 -0.000064 -0.012464 0.004041 7.93999 1.60891 16.49612 0.004498 0.004803 0.004907 3.77096 18.15799 16.49612 -0.004498 -0.004803 0.004907 3.58595 8.93685 20.77989 0.015814 0.010701 0.006688 8.12500 10.83005 20.77989 -0.015814 -0.010701 0.006688 8.95629 11.45195 8.33156 -0.002326 -0.004208 -0.000171 2.75466 8.31494 8.33156 0.002326 0.004208 -0.000171 7.41344 18.86956 9.20675 0.004051 0.002055 -0.001884 4.29752 0.89734 9.20675 -0.004051 -0.002055 -0.001884 3.66893 1.62370 20.22468 -0.000398 0.007194 -0.000718 8.04202 18.14320 20.22468 0.000398 -0.007194 -0.000718 6.43198 8.95643 17.07373 0.003830 -0.000754 0.001445 5.27897 10.81047 17.07373 -0.003830 0.000754 0.001445 4.67685 11.13029 12.72023 0.010242 0.020867 -0.006155 7.03410 8.63661 12.72023 -0.010242 -0.020867 -0.006155 8.54635 18.48428 8.22235 -0.008583 -0.002787 -0.005462 3.16461 1.28262 8.22235 0.008583 0.002787 -0.005462 2.21348 1.20903 20.74000 0.004528 0.006146 -0.008627 9.49748 18.55787 20.74000 -0.004528 -0.006146 -0.008627 7.70007 8.50431 16.26940 -0.000105 0.009029 -0.000140 4.01089 11.26259 16.26940 0.000105 -0.009029 -0.000140 3.87451 9.83878 13.06221 -0.005150 -0.017498 -0.001004 7.83644 9.92811 13.06221 0.005150 0.017498 -0.001004 4.88441 16.05379 8.50508 -0.002300 0.000694 0.002810 6.82654 3.71311 8.50508 0.002300 -0.000694 0.002810 7.29189 4.08104 20.42548 0.020584 -0.005729 -0.002863 4.41906 15.68585 20.42548 -0.020584 0.005729 -0.002863 3.93146 6.03811 16.58750 -0.001650 -0.004361 -0.000079 7.77950 13.72879 16.58750 0.001650 0.004361 -0.000079 7.90726 13.83761 12.56161 -0.001330 0.003443 0.004037 3.80369 5.92928 12.56161 0.001330 -0.003443 0.004037 5.15957 16.92885 9.79369 0.001102 -0.001582 -0.004612 6.55138 2.83805 9.79369 -0.001102 0.001582 -0.004612 7.09576 2.79073 19.59779 -0.002505 0.005430 0.004993 4.61519 16.97617 19.59779 0.002505 -0.005430 0.004993 4.26015 6.98981 17.81981 -0.000890 -0.006059 0.003462 7.45081 12.77709 17.81981 0.000890 0.006059 0.003462 8.25483 12.85885 11.38089 0.000384 -0.002214 -0.003661 3.45612 6.90804 11.38089 -0.000384 0.002214 -0.003661 8.21269 5.93057 6.48530 0.001592 -0.005258 -0.004638 3.49826 13.83632 6.48530 -0.001592 0.005258 -0.004638 9.28855 15.95379 14.56541 0.002263 0.005134 0.004656 2.42240 3.81311 14.56541 -0.002263 -0.005134 0.004656 9.50109 6.78816 6.84802 0.001608 0.001364 0.005455 2.20986 12.97874 6.84802 -0.001608 -0.001364 0.005455 10.67916 16.68430 14.76398 0.002746 0.000408 0.005121 1.03179 3.08259 14.76398 -0.002746 -0.000408 0.005121 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.031955 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2072744016 eV energy without entropy= -1372.2072744016 energy(sigma->0) = -1372.20727440 d Force = 0.4651137E-03[ 0.380E-03, 0.550E-03] d Energy = 0.4766275E-03-0.115E-04 d Force =-0.1880485E+01[-0.188E+01,-0.188E+01] d Ewald =-0.1880486E+01 0.498E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000477 1 .order -0.000465 -0.000550 -0.000380 (g-gl).g = 0.226E-02 g.g = 0.296E-02 gl.gl = 0.555E-02 g(Force) = 0.296E-02 g(Stress)= 0.000E+00 ortho =-0.178E-03 gamma = 0.40707 trial = 0.19080 opt step = 0.61542 (harmonic = 0.61542) maximal distance =0.00202611 next E = -1372.207685 (d E = -0.00089) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.4816191E-03 (-0.2325904E-01) number of electron 1119.9999997 magnetization augmentation part 70.0363322 magnetization free energy = -0.135031552285E+04 energy without entropy= -0.135031552285E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5133104E-03 (-0.5927478E-03) number of electron 1119.9999997 magnetization augmentation part 70.0366639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0155 1.0155 free energy = -0.135031603617E+04 energy without entropy= -0.135031603617E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3839907E-04 (-0.1582914E-04) number of electron 1119.9999997 magnetization augmentation part 70.0366045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 1.0466 1.9381 free energy = -0.135031599777E+04 energy without entropy= -0.135031599777E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.9095937E-05 (-0.9453964E-05) number of electron 1119.9999997 magnetization augmentation part 70.0366045 magnetization free energy = -0.135031598867E+04 energy without entropy= -0.135031598867E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5060 2 -39.5060 3 -38.0443 4 -38.0443 5 -39.1815 6 -39.1815 7 -37.6748 8 -37.6748 9 -37.9878 10 -37.9878 11 -37.2385 12 -37.2385 13 -37.0012 14 -37.0012 15 -38.5116 16 -38.5116 17 -41.7673 18 -43.8048 19 -43.3654 20 -41.9119 21 -42.3254 22 -42.3254 23 -41.1457 24 -41.1457 25 -42.1608 26 -42.1608 27 -41.1113 28 -41.1113 29 -40.9341 30 -40.9341 31 -42.6309 32 -42.6309 33 -98.1749 34 -98.1749 35 -97.3216 36 -97.3216 37 -96.4875 38 -96.4875 39 -98.9287 40 -98.9287 41 -98.2839 42 -98.2839 43 -96.3358 44 -96.3358 45 -96.9203 46 -96.9203 47 -98.1373 48 -98.1373 49 -97.1210 50 -97.1210 51 -96.3769 52 -96.3769 53 -96.6072 54 -96.6072 55 -95.9683 56 -95.9683 57 -95.9068 58 -95.9068 59 -95.7770 60 -95.7770 61 -94.3984 62 -94.3984 63 -97.2624 64 -97.2624 65 -77.7773 66 -77.7773 67 -76.1930 68 -76.1930 69 -76.4564 70 -76.4564 71 -77.8894 72 -77.8894 73 -77.8648 74 -77.8648 75 -76.7984 76 -76.7984 77 -76.3668 78 -76.3668 79 -78.3549 80 -78.3549 81 -77.6406 82 -77.6406 83 -76.8301 84 -76.8301 85 -76.1244 86 -76.1244 87 -78.4429 88 -78.4429 89 -77.6458 90 -77.6458 91 -76.9791 92 -76.9791 93 -75.6953 94 -75.6953 95 -78.7007 96 -78.7007 97 -78.1373 98 -78.1373 99 -75.6813 100 -75.6813 101 -76.6911 102 -76.6911 103 -77.6630 104 -77.6630 105 -77.8788 106 -77.8788 107 -76.2044 108 -76.2044 109 -76.5143 110 -76.5143 111 -77.8438 112 -77.8438 113 -77.7860 114 -77.7860 115 -76.9126 116 -76.9126 117 -76.2005 118 -76.2005 119 -78.4938 120 -78.4938 121 -77.6713 122 -77.6713 123 -75.7581 124 -75.7581 125 -76.2795 126 -76.2795 127 -77.4747 128 -77.4747 129 -79.6687 130 -79.6687 131 -78.3771 132 -78.3771 133 -79.3309 134 -79.3309 135 -77.6722 136 -77.6722 137 -78.8093 138 -78.8093 139 -77.0913 140 -77.0913 141 -77.5962 142 -77.5962 143 -77.8738 144 -77.8738 145 -77.3174 146 -77.3174 147 -77.5630 148 -77.5630 149 -76.1200 150 -76.1200 151 -79.0397 152 -79.0397 153 -78.3840 154 -78.3840 155 -76.8466 156 -76.8466 157 -77.7726 158 -77.7726 159 -77.8899 160 -77.8899 161 -78.5281 162 -78.5281 163 -77.3667 164 -77.3667 165 -77.2160 166 -77.2160 167 -78.0561 168 -78.0561 169 -78.8765 170 -78.8765 171 -77.6516 172 -77.6516 173 -42.7267 174 -42.7267 175 -41.7413 176 -41.7413 177 -43.3083 178 -43.3083 179 -41.6136 180 -41.6136 181 -42.2257 182 -42.2257 183 -40.6388 184 -40.6388 185 -42.8603 186 -42.8603 187 -41.0609 188 -41.0609 189 -42.3574 190 -42.3574 191 -39.5555 192 -39.5555 193 -40.7839 194 -40.7839 195 -40.8880 196 -40.8880 197 -42.0706 198 -42.0706 199 -41.1692 200 -41.1692 201 -41.3379 202 -41.3379 203 -41.2056 204 -41.2056 205 -40.7779 206 -40.7779 207 -40.7787 208 -40.7787 209 -39.4170 210 -39.4170 211 -42.6041 212 -42.6041 213 -40.6461 214 -40.6461 215 -41.0687 216 -41.0687 217 -39.5201 218 -39.5201 219 -42.4405 220 -42.4405 221 -42.0654 222 -42.0654 223 -40.8748 224 -40.8748 225 -41.1417 226 -41.1417 227 -41.5101 228 -41.5101 229 -41.8250 230 -41.8250 231 -39.7825 232 -39.7825 233 -41.4473 234 -41.4473 235 -41.0993 236 -41.0993 237 -42.1111 238 -42.1111 239 -41.4666 240 -41.4666 241 -40.9263 242 -40.9263 243 -41.3353 244 -41.3353 245 -41.8740 246 -41.8740 247 -40.1805 248 -40.1805 249 -40.3718 250 -40.3718 251 -41.4421 252 -41.4421 253 -42.3944 254 -42.3944 255 -41.2523 256 -41.2523 257 -42.3819 258 -42.3819 259 -40.9596 260 -40.9596 E-fermi : -1.6294 XC(G=0): -5.0607 alpha+bet : -4.2727 Fermi energy: -1.6294013159 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2243 2.00000 2 -32.2243 2.00000 3 -31.9173 2.00000 4 -31.9173 2.00000 5 -31.2413 2.00000 6 -31.2413 2.00000 7 -30.7613 2.00000 8 -30.7613 2.00000 9 -30.7219 2.00000 10 -30.7219 2.00000 11 -30.4091 2.00000 12 -30.4091 2.00000 13 -29.9625 2.00000 14 -29.9625 2.00000 15 -29.7332 2.00000 16 -29.7332 2.00000 17 -27.3844 2.00000 18 -27.3412 2.00000 19 -26.6978 2.00000 20 -26.6524 2.00000 21 -26.6133 2.00000 22 -26.5656 2.00000 23 -26.5536 2.00000 24 -26.4948 2.00000 25 -25.7584 2.00000 26 -25.6924 2.00000 27 -25.3254 2.00000 28 -25.2524 2.00000 29 -24.8595 2.00000 30 -24.7996 2.00000 31 -24.7116 2.00000 32 -24.6614 2.00000 33 -24.2312 2.00000 34 -24.2074 2.00000 35 -24.0321 2.00000 36 -23.9981 2.00000 37 -23.7614 2.00000 38 -23.6541 2.00000 39 -23.4502 2.00000 40 -23.4481 2.00000 41 -23.3843 2.00000 42 -23.3748 2.00000 43 -23.2632 2.00000 44 -23.2285 2.00000 45 -23.1888 2.00000 46 -23.1820 2.00000 47 -23.1695 2.00000 48 -23.1337 2.00000 49 -23.1150 2.00000 50 -23.0593 2.00000 51 -23.0572 2.00000 52 -23.0467 2.00000 53 -23.0296 2.00000 54 -23.0045 2.00000 55 -22.7692 2.00000 56 -22.7659 2.00000 57 -22.5762 2.00000 58 -22.5564 2.00000 59 -22.5544 2.00000 60 -22.5305 2.00000 61 -22.5257 2.00000 62 -22.5046 2.00000 63 -22.5023 2.00000 64 -22.4979 2.00000 65 -22.4788 2.00000 66 -22.4458 2.00000 67 -22.4440 2.00000 68 -22.4139 2.00000 69 -22.4117 2.00000 70 -22.3842 2.00000 71 -22.3765 2.00000 72 -22.3749 2.00000 73 -22.3567 2.00000 74 -22.3541 2.00000 75 -22.3501 2.00000 76 -22.3227 2.00000 77 -22.3093 2.00000 78 -22.3013 2.00000 79 -22.2854 2.00000 80 -22.2836 2.00000 81 -22.2760 2.00000 82 -22.2487 2.00000 83 -22.2484 2.00000 84 -22.2304 2.00000 85 -22.2172 2.00000 86 -22.2033 2.00000 87 -22.0903 2.00000 88 -22.0592 2.00000 89 -22.0573 2.00000 90 -22.0540 2.00000 91 -21.8848 2.00000 92 -21.8843 2.00000 93 -21.8491 2.00000 94 -21.8074 2.00000 95 -21.6529 2.00000 96 -21.6486 2.00000 97 -21.6217 2.00000 98 -21.5626 2.00000 99 -21.5229 2.00000 100 -21.4935 2.00000 101 -21.4878 2.00000 102 -21.4777 2.00000 103 -21.4399 2.00000 104 -21.4142 2.00000 105 -21.1749 2.00000 106 -21.1735 2.00000 107 -21.1079 2.00000 108 -21.0887 2.00000 109 -21.0153 2.00000 110 -20.9658 2.00000 111 -20.9418 2.00000 112 -20.8956 2.00000 113 -20.6944 2.00000 114 -20.6508 2.00000 115 -20.6025 2.00000 116 -20.5873 2.00000 117 -20.5791 2.00000 118 -20.5586 2.00000 119 -20.5543 2.00000 120 -20.5348 2.00000 121 -20.4922 2.00000 122 -20.4428 2.00000 123 -20.4411 2.00000 124 -20.4237 2.00000 125 -16.9021 2.00000 126 -16.9018 2.00000 127 -16.7241 2.00000 128 -16.7236 2.00000 129 -16.3071 2.00000 130 -16.3063 2.00000 131 -15.9997 2.00000 132 -15.9997 2.00000 133 -15.7786 2.00000 134 -15.7783 2.00000 135 -15.6803 2.00000 136 -15.6799 2.00000 137 -15.6603 2.00000 138 -15.6598 2.00000 139 -15.6052 2.00000 140 -15.6048 2.00000 141 -15.5490 2.00000 142 -15.5490 2.00000 143 -15.4544 2.00000 144 -15.4542 2.00000 145 -15.4392 2.00000 146 -15.4391 2.00000 147 -15.4106 2.00000 148 -15.4102 2.00000 149 -15.2487 2.00000 150 -15.2480 2.00000 151 -14.7975 2.00000 152 -14.7968 2.00000 153 -14.7775 2.00000 154 -14.7768 2.00000 155 -14.7527 2.00000 156 -14.7518 2.00000 157 -14.2865 2.00000 158 -14.2856 2.00000 159 -14.2807 2.00000 160 -14.2804 2.00000 161 -14.2597 2.00000 162 -14.2595 2.00000 163 -14.2534 2.00000 164 -14.2527 2.00000 165 -14.2345 2.00000 166 -14.2344 2.00000 167 -14.1904 2.00000 168 -14.1899 2.00000 169 -14.1254 2.00000 170 -14.1252 2.00000 171 -13.9300 2.00000 172 -13.9296 2.00000 173 -13.9085 2.00000 174 -13.9071 2.00000 175 -13.8942 2.00000 176 -13.8936 2.00000 177 -13.5149 2.00000 178 -13.5144 2.00000 179 -13.4967 2.00000 180 -13.4962 2.00000 181 -13.4422 2.00000 182 -13.4417 2.00000 183 -13.3120 2.00000 184 -13.3115 2.00000 185 -13.2524 2.00000 186 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0.002244 0.004129 6.59369 6.22121 12.53952 -0.009528 -0.002244 0.004129 3.41449 18.25617 12.47194 -0.001134 0.006446 -0.003662 8.29647 1.51072 12.47194 0.001134 -0.006446 -0.003662 9.07053 0.87282 17.19793 -0.002958 -0.010406 0.006167 2.64042 18.89407 17.19793 0.002958 0.010406 0.006167 2.30995 8.17989 20.33698 -0.020315 -0.014854 -0.013511 9.40100 11.58701 20.33698 0.020315 0.014854 -0.013511 10.09222 10.70892 9.01810 -0.011036 -0.001901 -0.010833 1.61873 9.05798 9.01810 0.011036 0.001901 -0.010833 4.07717 19.54159 13.16081 -0.008008 0.006042 -0.011042 7.63378 0.22530 13.16081 0.008008 -0.006042 -0.011042 7.94064 1.60943 16.49689 -0.000726 0.020953 -0.001806 3.77031 18.15747 16.49689 0.000726 -0.020953 -0.001806 3.58605 8.93666 20.78004 -0.003043 0.014990 -0.006184 8.12490 10.83024 20.78004 0.003043 -0.014990 -0.006184 8.95489 11.45175 8.33220 -0.002067 -0.003563 -0.001188 2.75606 8.31515 8.33220 0.002067 0.003563 -0.001188 7.41341 18.86961 9.20713 0.008156 0.002748 -0.003616 4.29754 0.89729 9.20713 -0.008156 -0.002748 -0.003616 3.66900 1.62442 20.22366 -0.004517 0.001274 -0.000236 8.04196 18.14248 20.22366 0.004517 -0.001274 -0.000236 6.43185 8.95646 17.07362 0.013376 0.002354 -0.001758 5.27910 10.81044 17.07362 -0.013376 -0.002354 -0.001758 4.67761 11.13047 12.72028 0.013511 0.028496 -0.004070 7.03334 8.63643 12.72028 -0.013511 -0.028496 -0.004070 8.54611 18.48464 8.22219 -0.008351 -0.006106 -0.008131 3.16484 1.28225 8.22219 0.008351 0.006106 -0.008131 2.21416 1.20913 20.73957 -0.005287 0.008968 -0.004609 9.49679 18.55777 20.73957 0.005287 -0.008968 -0.004609 7.70036 8.50472 16.26904 -0.003445 0.013882 0.003873 4.01059 11.26218 16.26904 0.003445 -0.013882 0.003873 3.87469 9.83946 13.06263 -0.000823 -0.012147 -0.010838 7.83626 9.92744 13.06263 0.000823 0.012147 -0.010838 4.88474 16.05359 8.50509 -0.010789 0.003250 -0.017076 6.82621 3.71330 8.50509 0.010789 -0.003250 -0.017076 7.29272 4.08055 20.42430 0.023865 -0.001918 0.000833 4.41823 15.68635 20.42430 -0.023865 0.001918 0.000833 3.93084 6.03793 16.58751 -0.000363 -0.002468 0.005325 7.78012 13.72896 16.58751 0.000363 0.002468 0.005325 7.90768 13.83787 12.56165 -0.003108 0.003090 -0.014916 3.80327 5.92903 12.56165 0.003108 -0.003090 -0.014916 5.15960 16.92868 9.79352 -0.000700 0.002354 -0.004917 6.55135 2.83821 9.79352 0.000700 -0.002354 -0.004917 7.09545 2.79047 19.59711 -0.007699 0.013475 0.006848 4.61550 16.97643 19.59711 0.007699 -0.013475 0.006848 4.25961 6.98936 17.81972 0.000980 0.025161 0.010858 7.45135 12.77754 17.81972 -0.000980 -0.025161 0.010858 8.25493 12.85870 11.38063 -0.008488 0.016647 -0.001075 3.45602 6.90820 11.38063 0.008488 -0.016647 -0.001075 8.21288 5.93031 6.48529 0.004563 0.003025 -0.001517 3.49807 13.83659 6.48529 -0.004563 -0.003025 -0.001517 9.28861 15.95462 14.56593 0.010830 0.020690 -0.001575 2.42235 3.81228 14.56593 -0.010830 -0.020690 -0.001575 9.50133 6.78822 6.84838 -0.006429 0.001096 0.005091 2.20962 12.97867 6.84838 0.006429 -0.001096 0.005091 10.67944 16.68501 14.76438 -0.003498 0.001987 0.000980 1.03151 3.08189 14.76438 0.003498 -0.001987 0.000980 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.036488 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2076869900 eV energy without entropy= -1372.2076869900 energy(sigma->0) = -1372.20768699 d Force = 0.3569587E-03[-0.131E-03, 0.845E-03] d Energy = 0.4125884E-03-0.556E-04 d Force =-0.4185658E+01[-0.419E+01,-0.419E+01] d Ewald =-0.4185655E+01-0.284E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.1253464E-03 (-0.4149591E-02) number of electron 1119.9999997 magnetization augmentation part 70.0365499 magnetization free energy = -0.135031612311E+04 energy without entropy= -0.135031612311E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.8987094E-04 (-0.1055957E-03) number of electron 1119.9999997 magnetization augmentation part 70.0366978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8964 0.8964 free energy = -0.135031621298E+04 energy without entropy= -0.135031621298E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.3344758E-05 (-0.2602141E-05) number of electron 1119.9999997 magnetization augmentation part 70.0366978 magnetization free energy = -0.135031620964E+04 energy without entropy= -0.135031620964E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5061 2 -39.5061 3 -38.0443 4 -38.0443 5 -39.1818 6 -39.1818 7 -37.6745 8 -37.6745 9 -37.9877 10 -37.9877 11 -37.2387 12 -37.2387 13 -37.0013 14 -37.0013 15 -38.5114 16 -38.5114 17 -41.7674 18 -43.8048 19 -43.3663 20 -41.9117 21 -42.3252 22 -42.3252 23 -41.1460 24 -41.1460 25 -42.1602 26 -42.1602 27 -41.1113 28 -41.1113 29 -40.9339 30 -40.9339 31 -42.6313 32 -42.6313 33 -98.1747 34 -98.1747 35 -97.3224 36 -97.3224 37 -96.4875 38 -96.4875 39 -98.9287 40 -98.9287 41 -98.2834 42 -98.2834 43 -96.3352 44 -96.3352 45 -96.9198 46 -96.9198 47 -98.1381 48 -98.1381 49 -97.1210 50 -97.1210 51 -96.3766 52 -96.3766 53 -96.6075 54 -96.6075 55 -95.9683 56 -95.9683 57 -95.9069 58 -95.9069 59 -95.7773 60 -95.7773 61 -94.3981 62 -94.3981 63 -97.2622 64 -97.2622 65 -77.7783 66 -77.7783 67 -76.1909 68 -76.1909 69 -76.4587 70 -76.4587 71 -77.8901 72 -77.8901 73 -77.8640 74 -77.8640 75 -76.7968 76 -76.7968 77 -76.3673 78 -76.3673 79 -78.3548 80 -78.3548 81 -77.6403 82 -77.6403 83 -76.8332 84 -76.8332 85 -76.1249 86 -76.1249 87 -78.4438 88 -78.4438 89 -77.6465 90 -77.6465 91 -76.9785 92 -76.9785 93 -75.6930 94 -75.6930 95 -78.7013 96 -78.7013 97 -78.1380 98 -78.1380 99 -75.6848 100 -75.6848 101 -76.6897 102 -76.6897 103 -77.6632 104 -77.6632 105 -77.8767 106 -77.8767 107 -76.2021 108 -76.2021 109 -76.5145 110 -76.5145 111 -77.8442 112 -77.8442 113 -77.7854 114 -77.7854 115 -76.9141 116 -76.9141 117 -76.2011 118 -76.2011 119 -78.4931 120 -78.4931 121 -77.6706 122 -77.6706 123 -75.7591 124 -75.7591 125 -76.2776 126 -76.2776 127 -77.4739 128 -77.4739 129 -79.6700 130 -79.6700 131 -78.3774 132 -78.3774 133 -79.3304 134 -79.3304 135 -77.6735 136 -77.6735 137 -78.8096 138 -78.8096 139 -77.0919 140 -77.0919 141 -77.5968 142 -77.5968 143 -77.8736 144 -77.8736 145 -77.3171 146 -77.3171 147 -77.5616 148 -77.5616 149 -76.1191 150 -76.1191 151 -79.0417 152 -79.0417 153 -78.3831 154 -78.3831 155 -76.8469 156 -76.8469 157 -77.7731 158 -77.7731 159 -77.8894 160 -77.8894 161 -78.5283 162 -78.5283 163 -77.3668 164 -77.3668 165 -77.2165 166 -77.2165 167 -78.0562 168 -78.0562 169 -78.8762 170 -78.8762 171 -77.6516 172 -77.6516 173 -42.7268 174 -42.7268 175 -41.7414 176 -41.7414 177 -43.3107 178 -43.3107 179 -41.6133 180 -41.6133 181 -42.2252 182 -42.2252 183 -40.6395 184 -40.6395 185 -42.8606 186 -42.8606 187 -41.0616 188 -41.0616 189 -42.3575 190 -42.3575 191 -39.5553 192 -39.5553 193 -40.7841 194 -40.7841 195 -40.8886 196 -40.8886 197 -42.0710 198 -42.0710 199 -41.1705 200 -41.1705 201 -41.3392 202 -41.3392 203 -41.2065 204 -41.2065 205 -40.7770 206 -40.7770 207 -40.7784 208 -40.7784 209 -39.4156 210 -39.4156 211 -42.6053 212 -42.6053 213 -40.6458 214 -40.6458 215 -41.0676 216 -41.0676 217 -39.5195 218 -39.5195 219 -42.4417 220 -42.4417 221 -42.0651 222 -42.0651 223 -40.8758 224 -40.8758 225 -41.1413 226 -41.1413 227 -41.5090 228 -41.5090 229 -41.8243 230 -41.8243 231 -39.7821 232 -39.7821 233 -41.4477 234 -41.4477 235 -41.0991 236 -41.0991 237 -42.1100 238 -42.1100 239 -41.4645 240 -41.4645 241 -40.9278 242 -40.9278 243 -41.3346 244 -41.3346 245 -41.8745 246 -41.8745 247 -40.1822 248 -40.1822 249 -40.3717 250 -40.3717 251 -41.4421 252 -41.4421 253 -42.3939 254 -42.3939 255 -41.2527 256 -41.2527 257 -42.3814 258 -42.3814 259 -40.9590 260 -40.9590 E-fermi : -1.6291 XC(G=0): -5.0604 alpha+bet : -4.2727 Fermi energy: -1.6290843427 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2244 2.00000 2 -32.2244 2.00000 3 -31.9176 2.00000 4 -31.9176 2.00000 5 -31.2411 2.00000 6 -31.2411 2.00000 7 -30.7614 2.00000 8 -30.7614 2.00000 9 -30.7218 2.00000 10 -30.7218 2.00000 11 -30.4089 2.00000 12 -30.4089 2.00000 13 -29.9628 2.00000 14 -29.9627 2.00000 15 -29.7333 2.00000 16 -29.7333 2.00000 17 -27.3846 2.00000 18 -27.3415 2.00000 19 -26.6975 2.00000 20 -26.6521 2.00000 21 -26.6129 2.00000 22 -26.5663 2.00000 23 -26.5531 2.00000 24 -26.4954 2.00000 25 -25.7590 2.00000 26 -25.6931 2.00000 27 -25.3251 2.00000 28 -25.2520 2.00000 29 -24.8594 2.00000 30 -24.7995 2.00000 31 -24.7111 2.00000 32 -24.6609 2.00000 33 -24.2326 2.00000 34 -24.2089 2.00000 35 -24.0320 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2.00000 134 -15.7784 2.00000 135 -15.6804 2.00000 136 -15.6800 2.00000 137 -15.6604 2.00000 138 -15.6599 2.00000 139 -15.6053 2.00000 140 -15.6050 2.00000 141 -15.5490 2.00000 142 -15.5489 2.00000 143 -15.4547 2.00000 144 -15.4544 2.00000 145 -15.4394 2.00000 146 -15.4393 2.00000 147 -15.4109 2.00000 148 -15.4104 2.00000 149 -15.2490 2.00000 150 -15.2483 2.00000 151 -14.7974 2.00000 152 -14.7966 2.00000 153 -14.7773 2.00000 154 -14.7766 2.00000 155 -14.7525 2.00000 156 -14.7516 2.00000 157 -14.2865 2.00000 158 -14.2856 2.00000 159 -14.2807 2.00000 160 -14.2804 2.00000 161 -14.2597 2.00000 162 -14.2594 2.00000 163 -14.2534 2.00000 164 -14.2527 2.00000 165 -14.2345 2.00000 166 -14.2344 2.00000 167 -14.1903 2.00000 168 -14.1899 2.00000 169 -14.1252 2.00000 170 -14.1251 2.00000 171 -13.9298 2.00000 172 -13.9294 2.00000 173 -13.9082 2.00000 174 -13.9069 2.00000 175 -13.8939 2.00000 176 -13.8933 2.00000 177 -13.5151 2.00000 178 -13.5146 2.00000 179 -13.4969 2.00000 180 -13.4965 2.00000 181 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2.00000 229 -10.4020 2.00000 230 -10.3863 2.00000 231 -10.3520 2.00000 232 -10.3422 2.00000 233 -10.3414 2.00000 234 -10.3209 2.00000 235 -10.2914 2.00000 236 -10.2575 2.00000 237 -10.2473 2.00000 238 -10.1626 2.00000 239 -10.1542 2.00000 240 -10.1517 2.00000 241 -10.0845 2.00000 242 -10.0582 2.00000 243 -10.0440 2.00000 244 -10.0318 2.00000 245 -9.9868 2.00000 246 -9.9858 2.00000 247 -9.9460 2.00000 248 -9.9325 2.00000 249 -9.9289 2.00000 250 -9.9068 2.00000 251 -9.8524 2.00000 252 -9.8460 2.00000 253 -9.8220 2.00000 254 -9.8011 2.00000 255 -9.7012 2.00000 256 -9.6727 2.00000 257 -9.6585 2.00000 258 -9.6449 2.00000 259 -9.6177 2.00000 260 -9.5589 2.00000 261 -9.5455 2.00000 262 -9.5363 2.00000 263 -9.4979 2.00000 264 -9.4499 2.00000 265 -9.4453 2.00000 266 -9.4114 2.00000 267 -9.4103 2.00000 268 -9.3792 2.00000 269 -9.3516 2.00000 270 -9.3305 2.00000 271 -9.3288 2.00000 272 -9.3016 2.00000 273 -9.1637 2.00000 274 -9.1292 2.00000 275 -9.1076 2.00000 276 -9.0976 2.00000 277 -9.0105 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9.92723 13.06274 0.000703 0.011344 -0.009899 4.88482 16.05353 8.50499 -0.009861 0.003131 -0.013874 6.82614 3.71336 8.50499 0.009861 -0.003131 -0.013874 7.29321 4.08033 20.42382 0.019242 -0.003592 -0.003150 4.41774 15.68656 20.42382 -0.019242 0.003592 -0.003150 3.93058 6.03784 16.58754 -0.001302 -0.001689 0.001714 7.78038 13.72905 16.58754 0.001302 0.001689 0.001714 7.90784 13.83799 12.56158 -0.003227 0.002789 -0.016308 3.80311 5.92891 12.56158 0.003227 -0.002789 -0.016308 5.15961 16.92863 9.79342 -0.001009 0.004433 -0.004067 6.55134 2.83827 9.79342 0.001009 -0.004433 -0.004067 7.09528 2.79045 19.59687 -0.007076 0.010302 0.005714 4.61568 16.97645 19.59687 0.007076 -0.010302 0.005714 4.25939 6.98933 17.81974 0.000744 0.024801 0.009914 7.45156 12.77757 17.81974 -0.000744 -0.024801 0.009914 8.25492 12.85874 11.38052 -0.008718 0.016929 -0.001012 3.45603 6.90816 11.38052 0.008718 -0.016929 -0.001012 8.21298 5.93021 6.48528 0.005026 0.003753 -0.001194 3.49797 13.83668 6.48528 -0.005026 -0.003753 -0.001194 9.28869 15.95509 14.56614 0.009442 0.019306 -0.001597 2.42226 3.81181 14.56614 -0.009442 -0.019306 -0.001597 9.50139 6.78826 6.84857 -0.007617 0.000661 0.004944 2.20956 12.97864 6.84857 0.007617 -0.000661 0.004944 10.67953 16.68532 14.76455 -0.005885 0.002484 -0.000649 1.03142 3.08158 14.76455 0.005885 -0.002484 -0.000649 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.023509 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2081404696 eV energy without entropy= -1372.2081404696 energy(sigma->0) = -1372.20814047 d Force = 0.4310394E-03[ 0.416E-03, 0.447E-03] d Energy = 0.4534796E-03-0.224E-04 d Force =-0.2532597E+01[-0.253E+01,-0.253E+01] d Ewald =-0.2532597E+01-0.534E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000453 1 .order -0.000431 -0.000447 -0.000416 (g-gl).g = 0.411E-02 g.g = 0.396E-02 gl.gl = 0.296E-02 g(Force) = 0.396E-02 g(Stress)= 0.000E+00 ortho =-0.309E-03 gamma = 1.39079 trial = 0.12657 opt step = 0.50626 (harmonic = 1.82035) maximal distance =0.00236859 next E = -1372.210898 (d E = -0.00321) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4391060E-03 (-0.3692864E-01) number of electron 1119.9999997 magnetization augmentation part 70.0367601 magnetization free energy = -0.135031577388E+04 energy without entropy= -0.135031577388E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.7622897E-03 (-0.8850461E-03) number of electron 1119.9999997 magnetization augmentation part 70.0370280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8922 0.8922 free energy = -0.135031653617E+04 energy without entropy= -0.135031653617E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3258963E-04 (-0.2314625E-04) number of electron 1119.9999997 magnetization augmentation part 70.0368151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2581 1.1481 1.3681 free energy = -0.135031650358E+04 energy without entropy= -0.135031650358E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7317329E-05 (-0.1354901E-04) number of electron 1119.9999997 magnetization augmentation part 70.0367380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2820 1.9421 0.9520 0.9520 free energy = -0.135031649626E+04 energy without entropy= -0.135031649626E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1327498E-05 (-0.2044483E-05) number of electron 1119.9999997 magnetization augmentation part 70.0367380 magnetization free energy = -0.135031649759E+04 energy without entropy= -0.135031649759E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5068 2 -39.5068 3 -38.0436 4 -38.0436 5 -39.1827 6 -39.1827 7 -37.6728 8 -37.6728 9 -37.9877 10 -37.9877 11 -37.2399 12 -37.2399 13 -37.0027 14 -37.0027 15 -38.5113 16 -38.5113 17 -41.7657 18 -43.8034 19 -43.3671 20 -41.9097 21 -42.3247 22 -42.3247 23 -41.1472 24 -41.1472 25 -42.1579 26 -42.1579 27 -41.1094 28 -41.1094 29 -40.9348 30 -40.9348 31 -42.6322 32 -42.6322 33 -98.1737 34 -98.1737 35 -97.3233 36 -97.3233 37 -96.4875 38 -96.4875 39 -98.9286 40 -98.9286 41 -98.2823 42 -98.2823 43 -96.3353 44 -96.3353 45 -96.9198 46 -96.9198 47 -98.1382 48 -98.1382 49 -97.1214 50 -97.1214 51 -96.3758 52 -96.3758 53 -96.6078 54 -96.6078 55 -95.9675 56 -95.9675 57 -95.9068 58 -95.9068 59 -95.7775 60 -95.7775 61 -94.3989 62 -94.3989 63 -97.2622 64 -97.2622 65 -77.7784 66 -77.7784 67 -76.1868 68 -76.1868 69 -76.4625 70 -76.4625 71 -77.8920 72 -77.8920 73 -77.8624 74 -77.8624 75 -76.7956 76 -76.7956 77 -76.3673 78 -76.3673 79 -78.3528 80 -78.3528 81 -77.6396 82 -77.6396 83 -76.8359 84 -76.8359 85 -76.1287 86 -76.1287 87 -78.4449 88 -78.4449 89 -77.6453 90 -77.6453 91 -76.9772 92 -76.9772 93 -75.6908 94 -75.6908 95 -78.7027 96 -78.7027 97 -78.1368 98 -78.1368 99 -75.6888 100 -75.6888 101 -76.6858 102 -76.6858 103 -77.6619 104 -77.6619 105 -77.8737 106 -77.8737 107 -76.1977 108 -76.1977 109 -76.5161 110 -76.5161 111 -77.8442 112 -77.8442 113 -77.7840 114 -77.7840 115 -76.9169 116 -76.9169 117 -76.1997 118 -76.1997 119 -78.4938 120 -78.4938 121 -77.6697 122 -77.6697 123 -75.7627 124 -75.7627 125 -76.2762 126 -76.2762 127 -77.4747 128 -77.4747 129 -79.6712 130 -79.6712 131 -78.3772 132 -78.3772 133 -79.3299 134 -79.3299 135 -77.6727 136 -77.6727 137 -78.8107 138 -78.8107 139 -77.0924 140 -77.0924 141 -77.5971 142 -77.5971 143 -77.8745 144 -77.8745 145 -77.3158 146 -77.3158 147 -77.5581 148 -77.5581 149 -76.1174 150 -76.1174 151 -79.0451 152 -79.0451 153 -78.3802 154 -78.3802 155 -76.8457 156 -76.8457 157 -77.7743 158 -77.7743 159 -77.8877 160 -77.8877 161 -78.5287 162 -78.5287 163 -77.3668 164 -77.3668 165 -77.2183 166 -77.2183 167 -78.0559 168 -78.0559 169 -78.8761 170 -78.8761 171 -77.6519 172 -77.6519 173 -42.7270 174 -42.7270 175 -41.7415 176 -41.7415 177 -43.3170 178 -43.3170 179 -41.6126 180 -41.6126 181 -42.2240 182 -42.2240 183 -40.6411 184 -40.6411 185 -42.8598 186 -42.8598 187 -41.0607 188 -41.0607 189 -42.3590 190 -42.3590 191 -39.5561 192 -39.5561 193 -40.7855 194 -40.7855 195 -40.8901 196 -40.8901 197 -42.0725 198 -42.0725 199 -41.1719 200 -41.1719 201 -41.3417 202 -41.3417 203 -41.2092 204 -41.2092 205 -40.7745 206 -40.7745 207 -40.7739 208 -40.7739 209 -39.4121 210 -39.4121 211 -42.6106 212 -42.6106 213 -40.6443 214 -40.6443 215 -41.0618 216 -41.0618 217 -39.5177 218 -39.5177 219 -42.4452 220 -42.4452 221 -42.0630 222 -42.0630 223 -40.8756 224 -40.8756 225 -41.1421 226 -41.1421 227 -41.5037 228 -41.5037 229 -41.8214 230 -41.8214 231 -39.7820 232 -39.7820 233 -41.4501 234 -41.4501 235 -41.0978 236 -41.0978 237 -42.1075 238 -42.1075 239 -41.4594 240 -41.4594 241 -40.9325 242 -40.9325 243 -41.3325 244 -41.3325 245 -41.8764 246 -41.8764 247 -40.1850 248 -40.1850 249 -40.3726 250 -40.3726 251 -41.4425 252 -41.4425 253 -42.3931 254 -42.3931 255 -41.2552 256 -41.2552 257 -42.3804 258 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2.00000 188 -13.1275 2.00000 189 -13.1273 2.00000 190 -13.0748 2.00000 191 -12.6641 2.00000 192 -12.4948 2.00000 193 -12.4799 2.00000 194 -12.3886 2.00000 195 -12.2454 2.00000 196 -12.2106 2.00000 197 -12.0039 2.00000 198 -11.9657 2.00000 199 -11.8293 2.00000 200 -11.7799 2.00000 201 -11.6529 2.00000 202 -11.4708 2.00000 203 -11.4583 2.00000 204 -11.3752 2.00000 205 -11.3665 2.00000 206 -11.2890 2.00000 207 -11.1988 2.00000 208 -11.1912 2.00000 209 -11.1731 2.00000 210 -11.1287 2.00000 211 -11.0866 2.00000 212 -11.0576 2.00000 213 -11.0413 2.00000 214 -11.0242 2.00000 215 -10.8674 2.00000 216 -10.8569 2.00000 217 -10.8469 2.00000 218 -10.7880 2.00000 219 -10.7158 2.00000 220 -10.6470 2.00000 221 -10.6377 2.00000 222 -10.6285 2.00000 223 -10.5974 2.00000 224 -10.5854 2.00000 225 -10.5652 2.00000 226 -10.5611 2.00000 227 -10.5143 2.00000 228 -10.4853 2.00000 229 -10.4011 2.00000 230 -10.3862 2.00000 231 -10.3520 2.00000 232 -10.3422 2.00000 233 -10.3416 2.00000 234 -10.3195 2.00000 235 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2.00000 285 -8.7238 2.00000 286 -8.7023 2.00000 287 -8.6183 2.00000 288 -8.5085 2.00000 289 -8.4851 2.00000 290 -8.4799 2.00000 291 -8.4712 2.00000 292 -8.3893 2.00000 293 -8.3204 2.00000 294 -8.2795 2.00000 295 -8.2484 2.00000 296 -8.2220 2.00000 297 -8.1945 2.00000 298 -8.1926 2.00000 299 -8.1332 2.00000 300 -8.0911 2.00000 301 -8.0609 2.00000 302 -8.0126 2.00000 303 -8.0096 2.00000 304 -7.9662 2.00000 305 -7.9537 2.00000 306 -7.9383 2.00000 307 -7.9118 2.00000 308 -7.8124 2.00000 309 -7.7903 2.00000 310 -7.7899 2.00000 311 -7.7463 2.00000 312 -7.7173 2.00000 313 -7.7170 2.00000 314 -7.6363 2.00000 315 -7.6341 2.00000 316 -7.5925 2.00000 317 -7.5743 2.00000 318 -7.5640 2.00000 319 -7.5534 2.00000 320 -7.4562 2.00000 321 -7.4366 2.00000 322 -7.3752 2.00000 323 -7.3635 2.00000 324 -7.3589 2.00000 325 -7.3519 2.00000 326 -7.3239 2.00000 327 -7.3131 2.00000 328 -7.2506 2.00000 329 -7.2054 2.00000 330 -7.2043 2.00000 331 -7.1490 2.00000 332 -7.1332 2.00000 333 -7.1155 2.00000 334 -7.0813 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10.67981 16.68623 14.76506 -0.012378 0.003767 -0.005087 1.03114 3.08067 14.76506 0.012378 -0.003767 -0.005087 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.025892 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2091237763 eV energy without entropy= -1372.2091237763 energy(sigma->0) = -1372.20912378 d Force = 0.9687596E-03[ 0.691E-03, 0.125E-02] d Energy = 0.9833066E-03-0.145E-04 d Force =-0.7593715E+01[-0.759E+01,-0.760E+01] d Ewald =-0.7593714E+01-0.749E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4092162E-02 (-0.1482338E+00) number of electron 1119.9999997 magnetization augmentation part 70.0370615 magnetization free energy = -0.135031240410E+04 energy without entropy= -0.135031240410E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3162567E-02 (-0.3618383E-02) number of electron 1119.9999997 magnetization augmentation part 70.0376531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8813 0.8813 free energy = -0.135031556666E+04 energy without entropy= -0.135031556666E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1407269E-03 (-0.9138406E-04) number of electron 1119.9999997 magnetization augmentation part 70.0371380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2485 1.1593 1.3376 free energy = -0.135031542594E+04 energy without entropy= -0.135031542594E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4285062E-04 (-0.5629704E-04) number of electron 1119.9999997 magnetization augmentation part 70.0369139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2536 1.8519 0.9544 0.9544 free energy = -0.135031538309E+04 energy without entropy= -0.135031538309E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.1958979E-06 (-0.9410598E-05) number of electron 1119.9999997 magnetization augmentation part 70.0369139 magnetization free energy = -0.135031538328E+04 energy without entropy= -0.135031538328E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5078 2 -39.5078 3 -38.0422 4 -38.0422 5 -39.1842 6 -39.1842 7 -37.6697 8 -37.6697 9 -37.9877 10 -37.9877 11 -37.2420 12 -37.2420 13 -37.0053 14 -37.0053 15 -38.5109 16 -38.5109 17 -41.7621 18 -43.8004 19 -43.3680 20 -41.9062 21 -42.3238 22 -42.3238 23 -41.1493 24 -41.1493 25 -42.1539 26 -42.1539 27 -41.1055 28 -41.1055 29 -40.9369 30 -40.9369 31 -42.6333 32 -42.6333 33 -98.1717 34 -98.1717 35 -97.3246 36 -97.3246 37 -96.4874 38 -96.4874 39 -98.9283 40 -98.9283 41 -98.2801 42 -98.2801 43 -96.3353 44 -96.3353 45 -96.9201 46 -96.9201 47 -98.1386 48 -98.1386 49 -97.1219 50 -97.1219 51 -96.3743 52 -96.3743 53 -96.6085 54 -96.6085 55 -95.9662 56 -95.9662 57 -95.9070 58 -95.9070 59 -95.7778 60 -95.7778 61 -94.4001 62 -94.4001 63 -97.2617 64 -97.2617 65 -77.7793 66 -77.7793 67 -76.1780 68 -76.1780 69 -76.4714 70 -76.4714 71 -77.8955 72 -77.8955 73 -77.8594 74 -77.8594 75 -76.7919 76 -76.7919 77 -76.3680 78 -76.3680 79 -78.3487 80 -78.3487 81 -77.6383 82 -77.6383 83 -76.8418 84 -76.8418 85 -76.1359 86 -76.1359 87 -78.4469 88 -78.4469 89 -77.6437 90 -77.6437 91 -76.9738 92 -76.9738 93 -75.6857 94 -75.6857 95 -78.7051 96 -78.7051 97 -78.1346 98 -78.1346 99 -75.6978 100 -75.6978 101 -76.6782 102 -76.6782 103 -77.6595 104 -77.6595 105 -77.8671 106 -77.8671 107 -76.1881 108 -76.1881 109 -76.5195 110 -76.5195 111 -77.8441 112 -77.8441 113 -77.7814 114 -77.7814 115 -76.9222 116 -76.9222 117 -76.1978 118 -76.1978 119 -78.4943 120 -78.4943 121 -77.6679 122 -77.6679 123 -75.7698 124 -75.7698 125 -76.2728 126 -76.2728 127 -77.4758 128 -77.4758 129 -79.6735 130 -79.6735 131 -78.3771 132 -78.3771 133 -79.3283 134 -79.3283 135 -77.6717 136 -77.6717 137 -78.8129 138 -78.8129 139 -77.0941 140 -77.0941 141 -77.5978 142 -77.5978 143 -77.8757 144 -77.8757 145 -77.3135 146 -77.3135 147 -77.5506 148 -77.5506 149 -76.1139 150 -76.1139 151 -79.0517 152 -79.0517 153 -78.3745 154 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-39.7816 232 -39.7816 233 -41.4553 234 -41.4553 235 -41.0952 236 -41.0952 237 -42.1024 238 -42.1024 239 -41.4478 240 -41.4478 241 -40.9420 242 -40.9420 243 -41.3284 244 -41.3284 245 -41.8802 246 -41.8802 247 -40.1909 248 -40.1909 249 -40.3740 250 -40.3740 251 -41.4431 252 -41.4431 253 -42.3914 254 -42.3914 255 -41.2594 256 -41.2594 257 -42.3783 258 -42.3783 259 -40.9514 260 -40.9514 E-fermi : -1.6314 XC(G=0): -5.0597 alpha+bet : -4.2727 Fermi energy: -1.6313744701 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2261 2.00000 2 -32.2261 2.00000 3 -31.9198 2.00000 4 -31.9198 2.00000 5 -31.2406 2.00000 6 -31.2406 2.00000 7 -30.7594 2.00000 8 -30.7594 2.00000 9 -30.7219 2.00000 10 -30.7219 2.00000 11 -30.4042 2.00000 12 -30.4042 2.00000 13 -29.9660 2.00000 14 -29.9660 2.00000 15 -29.7372 2.00000 16 -29.7372 2.00000 17 -27.3860 2.00000 18 -27.3430 2.00000 19 -26.6943 2.00000 20 -26.6489 2.00000 21 -26.6075 2.00000 22 -26.5701 2.00000 23 -26.5477 2.00000 24 -26.4991 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2.00000 267 -9.4071 2.00000 268 -9.3791 2.00000 269 -9.3553 2.00000 270 -9.3277 2.00000 271 -9.3249 2.00000 272 -9.3001 2.00000 273 -9.1638 2.00000 274 -9.1281 2.00000 275 -9.1120 2.00000 276 -9.0974 2.00000 277 -9.0155 2.00000 278 -9.0097 2.00000 279 -8.9202 2.00000 280 -8.8967 2.00000 281 -8.8551 2.00000 282 -8.8492 2.00000 283 -8.8077 2.00000 284 -8.7405 2.00000 285 -8.7257 2.00000 286 -8.7016 2.00000 287 -8.6177 2.00000 288 -8.5090 2.00000 289 -8.4859 2.00000 290 -8.4818 2.00000 291 -8.4737 2.00000 292 -8.3887 2.00000 293 -8.3179 2.00000 294 -8.2802 2.00000 295 -8.2491 2.00000 296 -8.2183 2.00000 297 -8.1939 2.00000 298 -8.1933 2.00000 299 -8.1301 2.00000 300 -8.0911 2.00000 301 -8.0604 2.00000 302 -8.0089 2.00000 303 -8.0061 2.00000 304 -7.9660 2.00000 305 -7.9532 2.00000 306 -7.9367 2.00000 307 -7.9109 2.00000 308 -7.8118 2.00000 309 -7.7895 2.00000 310 -7.7888 2.00000 311 -7.7462 2.00000 312 -7.7173 2.00000 313 -7.7167 2.00000 314 -7.6360 2.00000 315 -7.6333 2.00000 316 -7.5910 2.00000 317 -7.5731 2.00000 318 -7.5635 2.00000 319 -7.5531 2.00000 320 -7.4561 2.00000 321 -7.4338 2.00000 322 -7.3759 2.00000 323 -7.3634 2.00000 324 -7.3590 2.00000 325 -7.3516 2.00000 326 -7.3232 2.00000 327 -7.3136 2.00000 328 -7.2498 2.00000 329 -7.2019 2.00000 330 -7.2018 2.00000 331 -7.1497 2.00000 332 -7.1346 2.00000 333 -7.1157 2.00000 334 -7.0826 2.00000 335 -7.0416 2.00000 336 -7.0359 2.00000 337 -7.0292 2.00000 338 -6.9787 2.00000 339 -6.9661 2.00000 340 -6.9039 2.00000 341 -6.9005 2.00000 342 -6.8957 2.00000 343 -6.8662 2.00000 344 -6.8429 2.00000 345 -6.7890 2.00000 346 -6.7668 2.00000 347 -6.7232 2.00000 348 -6.7125 2.00000 349 -6.7020 2.00000 350 -6.6879 2.00000 351 -6.6808 2.00000 352 -6.6452 2.00000 353 -6.5890 2.00000 354 -6.5313 2.00000 355 -6.5141 2.00000 356 -6.4731 2.00000 357 -6.4431 2.00000 358 -6.4423 2.00000 359 -6.4194 2.00000 360 -6.4193 2.00000 361 -6.4115 2.00000 362 -6.3997 2.00000 363 -6.3701 2.00000 364 -6.3546 2.00000 365 -6.3426 2.00000 366 -6.2924 2.00000 367 -6.2736 2.00000 368 -6.2505 2.00000 369 -6.2405 2.00000 370 -6.1799 2.00000 371 -6.1772 2.00000 372 -6.1527 2.00000 373 -6.1441 2.00000 374 -6.1217 2.00000 375 -6.0815 2.00000 376 -6.0786 2.00000 377 -6.0739 2.00000 378 -6.0578 2.00000 379 -6.0491 2.00000 380 -6.0328 2.00000 381 -6.0243 2.00000 382 -5.9939 2.00000 383 -5.9783 2.00000 384 -5.9622 2.00000 385 -5.9523 2.00000 386 -5.9296 2.00000 387 -5.9239 2.00000 388 -5.8861 2.00000 389 -5.8517 2.00000 390 -5.8342 2.00000 391 -5.8120 2.00000 392 -5.7842 2.00000 393 -5.7733 2.00000 394 -5.7577 2.00000 395 -5.7218 2.00000 396 -5.6600 2.00000 397 -5.6562 2.00000 398 -5.6025 2.00000 399 -5.5516 2.00000 400 -5.5338 2.00000 401 -5.5064 2.00000 402 -5.4996 2.00000 403 -5.4178 2.00000 404 -5.4039 2.00000 405 -5.3982 2.00000 406 -5.3795 2.00000 407 -5.3691 2.00000 408 -5.2798 2.00000 409 -5.2723 2.00000 410 -5.2624 2.00000 411 -5.2123 2.00000 412 -5.2011 2.00000 413 -5.1955 2.00000 414 -5.1775 2.00000 415 -5.1750 2.00000 416 -5.1353 2.00000 417 -5.1255 2.00000 418 -5.1146 2.00000 419 -5.1048 2.00000 420 -5.0853 2.00000 421 -5.0719 2.00000 422 -5.0638 2.00000 423 -5.0560 2.00000 424 -5.0425 2.00000 425 -5.0210 2.00000 426 -5.0077 2.00000 427 -5.0020 2.00000 428 -4.9837 2.00000 429 -4.9741 2.00000 430 -4.9695 2.00000 431 -4.9625 2.00000 432 -4.9606 2.00000 433 -4.9492 2.00000 434 -4.9124 2.00000 435 -4.9057 2.00000 436 -4.8721 2.00000 437 -4.8657 2.00000 438 -4.8495 2.00000 439 -4.8493 2.00000 440 -4.8310 2.00000 441 -4.8220 2.00000 442 -4.8102 2.00000 443 -4.7723 2.00000 444 -4.7553 2.00000 445 -4.7509 2.00000 446 -4.7415 2.00000 447 -4.7352 2.00000 448 -4.7236 2.00000 449 -4.6992 2.00000 450 -4.6985 2.00000 451 -4.6745 2.00000 452 -4.6700 2.00000 453 -4.6593 2.00000 454 -4.6494 2.00000 455 -4.6222 2.00000 456 -4.6040 2.00000 457 -4.5933 2.00000 458 -4.5664 2.00000 459 -4.5309 2.00000 460 -4.5291 2.00000 461 -4.5230 2.00000 462 -4.5215 2.00000 463 -4.4950 2.00000 464 -4.4812 2.00000 465 -4.4668 2.00000 466 -4.4610 2.00000 467 -4.4585 2.00000 468 -4.4269 2.00000 469 -4.4210 2.00000 470 -4.3950 2.00000 471 -4.3733 2.00000 472 -4.3732 2.00000 473 -4.3683 2.00000 474 -4.3603 2.00000 475 -4.3581 2.00000 476 -4.3304 2.00000 477 -4.3187 2.00000 478 -4.2888 2.00000 479 -4.2591 2.00000 480 -4.2543 2.00000 481 -4.2516 2.00000 482 -4.2455 2.00000 483 -4.2237 2.00000 484 -4.2225 2.00000 485 -4.2113 2.00000 486 -4.1958 2.00000 487 -4.1864 2.00000 488 -4.1686 2.00000 489 -4.1621 2.00000 490 -4.1519 2.00000 491 -4.1406 2.00000 492 -4.1383 2.00000 493 -4.1281 2.00000 494 -4.1186 2.00000 495 -4.1014 2.00000 496 -4.0875 2.00000 497 -4.0749 2.00000 498 -4.0719 2.00000 499 -4.0663 2.00000 500 -4.0374 2.00000 501 -4.0051 2.00000 502 -4.0014 2.00000 503 -3.9893 2.00000 504 -3.9531 2.00000 505 -3.9333 2.00000 506 -3.9332 2.00000 507 -3.9085 2.00000 508 -3.8853 2.00000 509 -3.8832 2.00000 510 -3.8463 2.00000 511 -3.8454 2.00000 512 -3.8342 2.00000 513 -3.8132 2.00000 514 -3.8079 2.00000 515 -3.7875 2.00000 516 -3.7261 2.00000 517 -3.7253 2.00000 518 -3.7068 2.00000 519 -3.6322 2.00000 520 -3.6305 2.00000 521 -3.6044 2.00000 522 -3.5803 2.00000 523 -3.5660 2.00000 524 -3.4930 2.00000 525 -3.4732 2.00000 526 -3.3903 2.00000 527 -3.3903 2.00000 528 -3.3724 2.00000 529 -3.3430 2.00000 530 -3.3122 2.00000 531 -3.2816 2.00000 532 -3.2433 2.00000 533 -3.2182 2.00000 534 -3.1689 2.00000 535 -3.0810 2.00000 536 -3.0678 2.00000 537 -3.0312 2.00000 538 -3.0146 2.00000 539 -3.0055 2.00000 540 -2.9670 2.00000 541 -2.8651 2.00000 542 -2.8605 2.00000 543 -2.7982 2.00000 544 -2.7203 2.00000 545 -2.7088 2.00000 546 -2.6737 2.00000 547 -2.5998 2.00000 548 -2.5042 2.00000 549 -2.4488 2.00000 550 -2.4413 2.00000 551 -2.4013 2.00000 552 -2.3934 2.00000 553 -2.2820 2.00000 554 -2.2127 2.00000 555 -2.2023 2.00000 556 -2.1480 2.00000 557 -2.0374 2.00000 558 -2.0215 2.00000 559 -1.9893 2.00000 560 -1.9734 2.00000 561 0.4817 0.00000 562 0.9702 0.00000 563 1.1681 0.00000 564 1.8825 0.00000 565 2.0099 0.00000 566 2.1602 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---------------------------------------- Number of pair interactions contributing to vdW energy: 3227344 Edisp (eV): -21.89401 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1252.45686 1252.45686 1252.45686 Ewald 291655.63397295486.72554************ -365.97720 0.00000 0.00000 Hartree311374.48739313742.29630************ -289.30673 -0.00000 -0.00000 E(xc) -5019.73785 -5013.14498 -5022.47830 -1.33744 0.00000 0.00000 Local ************************600622.91731 644.26213 -0.00000 -0.00000 n-local -1370.63552 -1358.16415 -1379.31712 3.61232 -0.00000 0.00000 augment 325.97970 308.49227 328.87521 -0.21471 -0.00000 -0.00000 Kinetic 20576.26554 20265.33244 20628.95372 5.89641 0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -24.81882 -24.28261 -22.81347 -0.60847 0.00000 -0.00000 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6.37180 0.042101 0.032501 -0.007284 7.10706 0.22195 6.37180 -0.042101 -0.032501 -0.007284 3.55138 9.39428 15.27291 -0.014222 -0.004410 -0.010381 8.15957 10.37262 15.27291 0.014222 0.004410 -0.010381 7.95770 8.35900 6.40667 -0.000257 0.013712 0.003254 3.75325 11.40790 6.40667 0.000257 -0.013712 0.003254 9.21909 18.28127 14.50050 0.001165 -0.025441 -0.005459 2.49187 1.48563 14.50050 -0.001165 0.025441 -0.005459 8.34545 9.76243 6.98538 0.001617 -0.003504 -0.001233 3.36550 10.00447 6.98538 -0.001617 0.003504 -0.001233 9.42760 19.58087 15.38545 0.009319 0.007293 0.006700 2.28335 0.18603 15.38545 -0.009319 -0.007293 0.006700 8.72712 14.68428 8.88160 0.005256 0.003161 0.000607 2.98383 5.08262 8.88160 -0.005256 -0.003161 0.000607 3.32913 4.91225 20.27567 -0.004275 0.000037 0.014673 8.38182 14.85465 20.27567 0.004275 -0.000037 0.014673 7.73285 4.77599 16.89995 0.002494 -0.008325 -0.009385 3.97810 14.99091 16.89995 -0.002494 0.008325 -0.009385 4.34186 14.82243 12.00020 -0.011040 0.012613 0.004725 7.36909 4.94447 12.00020 0.011040 -0.012613 0.004725 8.03268 16.04999 8.51818 0.002377 0.004041 0.004286 3.67827 3.71691 8.51818 -0.002377 -0.004041 0.004286 4.51593 3.94323 20.73412 0.007555 -0.002162 0.013237 7.19502 15.82367 20.73412 -0.007555 0.002162 0.013237 6.85706 6.03884 16.52012 -0.009482 0.024105 -0.031232 4.85390 13.72806 16.52012 0.009482 -0.024105 -0.031232 5.11981 13.54905 12.54028 0.008403 -0.012382 0.020950 6.59114 6.21784 12.54028 -0.008403 0.012382 0.020950 3.41255 18.25621 12.47136 0.007554 0.028111 0.001788 8.29840 1.51068 12.47136 -0.007554 -0.028111 0.001788 9.07139 0.87356 17.20072 0.007319 -0.011020 0.014324 2.63956 18.89333 17.20072 -0.007319 0.011020 0.014324 2.30903 8.17929 20.33499 0.005196 0.014105 -0.006420 9.40193 11.58761 20.33499 -0.005196 -0.014105 -0.006420 10.09009 10.70912 9.01517 0.002828 -0.000861 -0.004609 1.62086 9.05778 9.01517 -0.002828 0.000861 -0.004609 4.07703 19.54243 13.16083 -0.012064 -0.007677 -0.012138 7.63392 0.22447 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-0.006096 7.70137 8.50727 16.26778 0.004499 -0.007168 -0.006460 4.00958 11.25963 16.26778 -0.004499 0.007168 -0.006460 3.87538 9.84153 13.06375 0.001083 -0.003493 -0.002189 7.83557 9.92537 13.06375 -0.001083 0.003493 -0.002189 4.88546 16.05299 8.50408 -0.001577 0.002331 0.015039 6.82549 3.71391 8.50408 0.001577 -0.002331 0.015039 7.29761 4.07839 20.41949 -0.023877 -0.019664 -0.040736 4.41334 15.68851 20.41949 0.023877 0.019664 -0.040736 3.92824 6.03705 16.58785 -0.010162 0.004510 -0.032620 7.78271 13.72985 16.58785 0.010162 -0.004510 -0.032620 7.90924 13.83910 12.56094 -0.003239 0.000069 -0.029276 3.80171 5.92780 12.56094 0.003239 -0.000069 -0.029276 5.15970 16.92814 9.79252 -0.003996 0.022092 0.004620 6.55125 2.83875 9.79252 0.003996 -0.022092 0.004620 7.09370 2.79023 19.59468 -0.000828 -0.022161 -0.005513 4.61725 16.97666 19.59468 0.000828 0.022161 -0.005513 4.25742 6.98904 17.81998 -0.001647 0.020877 0.002518 7.45353 12.77786 17.81998 0.001647 -0.020877 0.002518 8.25482 12.85908 11.37949 -0.011034 0.019077 0.000702 3.45613 6.90781 11.37949 0.011034 -0.019077 0.000702 8.21393 5.92938 6.48517 0.009582 0.011009 0.002662 3.49703 13.83752 6.48517 -0.009582 -0.011009 0.002662 9.28948 15.95931 14.56799 -0.002021 0.008031 -0.001265 2.42147 3.80758 14.56799 0.002021 -0.008031 -0.001265 9.50194 6.78854 6.85023 -0.018878 -0.003462 0.004080 2.20902 12.97835 6.85023 0.018878 0.003462 0.004080 10.68037 16.68806 14.76609 -0.025650 0.006247 -0.014216 1.03058 3.07884 14.76609 0.025650 -0.006247 -0.014216 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.015267 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2093902784 eV energy without entropy= -1372.2093902784 energy(sigma->0) = -1372.20939028 d Force = 0.2663699E-03[-0.849E-03, 0.138E-02] d Energy = 0.2665021E-03-0.132E-06 d Force =-0.1516909E+02[-0.152E+02,-0.152E+02] d Ewald =-0.1516908E+02-0.309E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.2733378E-03 (-0.2157900E-01) number of electron 1119.9999997 magnetization augmentation part 70.0368812 magnetization free energy = -0.135031565643E+04 energy without entropy= -0.135031565643E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4527744E-03 (-0.5194240E-03) number of electron 1119.9999997 magnetization augmentation part 70.0367359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8527 0.8527 free energy = -0.135031610920E+04 energy without entropy= -0.135031610920E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2197486E-04 (-0.1284219E-04) number of electron 1119.9999997 magnetization augmentation part 70.0368448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2310 1.2310 1.2310 free energy = -0.135031608722E+04 energy without entropy= -0.135031608722E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5863956E-05 (-0.7548707E-05) number of electron 1119.9999997 magnetization augmentation part 70.0368448 magnetization free energy = -0.135031608136E+04 energy without entropy= -0.135031608136E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5082 2 -39.5082 3 -38.0425 4 -38.0425 5 -39.1839 6 -39.1839 7 -37.6702 8 -37.6702 9 -37.9877 10 -37.9877 11 -37.2421 12 -37.2421 13 -37.0051 14 -37.0051 15 -38.5114 16 -38.5114 17 -41.7625 18 -43.8017 19 -43.3674 20 -41.9068 21 -42.3241 22 -42.3241 23 -41.1488 24 -41.1488 25 -42.1543 26 -42.1543 27 -41.1059 28 -41.1059 29 -40.9366 30 -40.9366 31 -42.6331 32 -42.6331 33 -98.1717 34 -98.1717 35 -97.3237 36 -97.3237 37 -96.4876 38 -96.4876 39 -98.9289 40 -98.9289 41 -98.2803 42 -98.2803 43 -96.3350 44 -96.3350 45 -96.9202 46 -96.9202 47 -98.1386 48 -98.1386 49 -97.1220 50 -97.1220 51 -96.3749 52 -96.3749 53 -96.6085 54 -96.6085 55 -95.9665 56 -95.9665 57 -95.9068 58 -95.9068 59 -95.7775 60 -95.7775 61 -94.3998 62 -94.3998 63 -97.2626 64 -97.2626 65 -77.7792 66 -77.7792 67 -76.1801 68 -76.1801 69 -76.4696 70 -76.4696 71 -77.8944 72 -77.8944 73 -77.8596 74 -77.8596 75 -76.7917 76 -76.7917 77 -76.3687 78 -76.3687 79 -78.3511 80 -78.3511 81 -77.6380 82 -77.6380 83 -76.8407 84 -76.8407 85 -76.1331 86 -76.1331 87 -78.4466 88 -78.4466 89 -77.6444 90 -77.6444 91 -76.9743 92 -76.9743 93 -75.6864 94 -75.6864 95 -78.7048 96 -78.7048 97 -78.1351 98 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18.30137 19.57633 -0.022161 -0.009021 0.012076 2.40741 8.44125 17.20652 -0.012579 -0.000804 0.010036 9.30355 11.32565 17.20652 0.012579 0.000804 0.010036 9.25254 11.42710 11.38148 -0.024376 -0.011021 -0.009663 2.45841 8.33979 11.38148 0.024376 0.011021 -0.009663 6.86325 16.37131 11.81843 0.001049 -0.002307 -0.005373 4.84771 3.39558 11.81843 -0.001049 0.002307 -0.005373 4.92367 3.37614 17.25296 -0.006392 0.010927 -0.003850 6.78728 16.39076 17.25296 0.006392 -0.010927 -0.003850 6.01705 6.48727 19.67655 0.000986 -0.017608 -0.014217 5.69390 13.27963 19.67655 -0.000986 0.017608 -0.014217 5.87622 13.36025 9.14715 -0.001635 -0.000745 -0.009503 5.83473 6.40665 9.14715 0.001635 0.000745 -0.009503 2.03194 16.28444 9.20900 -0.005481 0.017514 0.006866 9.67901 3.48246 9.20900 0.005481 -0.017514 0.006866 9.51559 3.45155 19.46254 -0.000097 0.000119 0.019783 2.19536 16.31535 19.46254 0.000097 -0.000119 0.019783 0.89061 6.52068 17.06370 -0.002254 0.003356 0.014255 10.82035 13.24622 17.06370 0.002254 -0.003356 0.014255 10.84558 13.24792 11.60845 0.006865 0.025177 -0.005450 0.86538 6.51898 11.60845 -0.006865 -0.025177 -0.005450 3.77981 19.06748 6.15613 -0.031715 0.001018 -0.019901 7.93114 0.69941 6.15613 0.031715 -0.001018 -0.019901 3.10138 9.11115 14.43939 0.007240 -0.014396 0.012376 8.60957 10.65575 14.43939 -0.007240 0.014396 0.012376 7.71972 9.33841 6.34916 0.001104 -0.006163 0.011304 3.99123 10.42849 6.34916 -0.001104 0.006163 0.011304 8.96844 19.25361 14.57118 -0.004004 0.027534 -0.016770 2.74252 0.51329 14.57118 0.004004 -0.027534 -0.016770 8.09312 15.35609 9.23260 -0.001553 0.008898 -0.005124 3.61783 4.41081 9.23260 0.001553 -0.008898 -0.005124 4.01057 4.21458 19.94800 0.002077 -0.010340 -0.019749 7.70038 15.55232 19.94800 -0.002077 0.010340 -0.019749 7.04810 5.41279 17.25231 -0.012317 -0.008058 0.029245 4.66286 14.35411 17.25231 0.012317 0.008058 0.029245 4.97789 14.08513 11.71104 0.005853 0.001003 -0.021143 6.73306 5.68177 11.71104 -0.005853 -0.001003 -0.021143 3.63578 19.21051 12.33314 0.000988 -0.016055 0.019630 8.07517 0.55639 12.33314 -0.000988 0.016055 0.019630 8.17165 0.70076 16.79902 -0.001049 0.008805 -0.000258 3.53931 19.06614 16.79902 0.001049 -0.008805 -0.000258 2.74412 9.07147 20.27207 0.000833 -0.015846 0.016245 8.96684 10.69543 20.27207 -0.000833 0.015846 0.016245 9.19123 10.54408 8.64493 -0.002180 0.003669 0.003912 2.51972 9.22282 8.64493 0.002180 -0.003669 0.003912 8.29134 19.17137 8.88552 0.005292 -0.001828 -0.001890 3.41961 0.59553 8.88552 -0.005292 0.001828 -0.001890 3.06276 0.87174 20.31016 0.000860 0.003168 -0.000245 8.64820 18.89516 20.31016 -0.000860 -0.003168 -0.000245 7.30059 9.27621 16.72094 -0.013972 0.007502 0.007928 4.41036 10.49068 16.72094 0.013972 -0.007502 0.007928 4.30158 10.32729 12.30445 0.014847 0.014322 0.017430 7.40938 9.43961 12.30445 -0.014847 -0.014322 0.017430 5.22140 16.01415 9.42962 0.001268 -0.021345 -0.006204 6.48955 3.75275 9.42962 -0.001268 0.021345 -0.006204 6.67037 3.67981 19.79428 0.029077 0.025878 0.027107 5.04058 16.08708 19.79428 -0.029077 -0.025878 0.027107 4.16797 6.03848 17.53931 -0.003827 -0.024626 0.022801 7.54298 13.72842 17.53931 0.003827 0.024626 0.022801 7.84545 13.74107 11.56871 0.012364 -0.019838 0.025853 3.86550 6.02583 11.56871 -0.012364 0.019838 0.025853 8.51623 6.83107 6.76344 0.007517 -0.012116 -0.000158 3.19472 12.93583 6.76344 -0.007517 0.012116 -0.000158 9.80069 16.76343 14.30450 0.026963 -0.003774 0.019885 1.91026 3.00347 14.30450 -0.026963 0.003774 0.019885 3.99233 18.09722 6.22795 0.004561 -0.017272 -0.003496 7.71863 1.66968 6.22795 -0.004561 0.017272 -0.003496 3.15889 8.12557 14.45078 -0.008443 0.022889 -0.001931 8.55206 11.64133 14.45078 0.008443 -0.022889 -0.001931 4.60433 19.54419 6.37417 0.029336 0.025324 -0.011346 7.10663 0.22270 6.37417 -0.029336 -0.025324 -0.011346 3.55150 9.39477 15.27274 -0.013009 -0.003877 -0.007660 8.15946 10.37213 15.27274 0.013009 0.003877 -0.007660 7.95754 8.35901 6.40666 0.000930 0.009646 0.002887 3.75341 11.40789 6.40666 -0.000930 -0.009646 0.002887 9.21845 18.28032 14.50027 0.001981 -0.019498 -0.005601 2.49250 1.48658 14.50027 -0.001981 0.019498 -0.005601 8.34520 9.76245 6.98521 0.001216 -0.004195 -0.002446 3.36575 10.00445 6.98521 -0.001216 0.004195 -0.002446 9.42769 19.57982 15.38537 0.008965 0.007561 0.006448 2.28327 0.18708 15.38537 -0.008965 -0.007561 0.006448 8.72698 14.68352 8.88149 0.003970 0.005035 0.001136 2.98397 5.08338 8.88149 -0.003970 -0.005035 0.001136 3.32904 4.91305 20.27527 -0.005892 0.001035 0.013976 8.38191 14.85385 20.27527 0.005892 -0.001035 0.013976 7.73336 4.77587 16.89964 0.001795 -0.008397 -0.008485 3.97759 14.99103 16.89964 -0.001795 0.008397 -0.008485 4.34191 14.82216 11.99993 -0.009679 0.010389 0.004190 7.36904 4.94474 11.99993 0.009679 -0.010389 0.004190 8.03263 16.04930 8.51795 0.002466 0.004663 0.004027 3.67832 3.71760 8.51795 -0.002466 -0.004663 0.004027 4.51513 3.94385 20.73417 0.005317 -0.002154 0.007825 7.19582 15.82305 20.73417 -0.005317 0.002154 0.007825 6.85723 6.03868 16.52004 -0.007929 0.018653 -0.024049 4.85372 13.72821 16.52004 0.007929 -0.018653 -0.024049 5.11923 13.54829 12.54011 0.008710 -0.009101 0.017576 6.59172 6.21861 12.54011 -0.008710 0.009101 0.017576 3.41300 18.25621 12.47149 0.005410 0.023139 0.000548 8.29796 1.51069 12.47149 -0.005410 -0.023139 0.000548 9.07119 0.87339 17.20008 0.005343 -0.010814 0.012802 2.63976 18.89350 17.20008 -0.005343 0.010814 0.012802 2.30924 8.17942 20.33544 -0.000729 0.007525 -0.008070 9.40171 11.58747 20.33544 0.000729 -0.007525 -0.008070 10.09058 10.70907 9.01584 -0.000782 -0.001213 -0.005961 1.62038 9.05782 9.01584 0.000782 0.001213 -0.005961 4.07706 19.54224 13.16082 -0.011195 -0.004572 -0.011898 7.63389 0.22466 13.16082 0.011195 0.004572 -0.011898 7.94267 1.61208 16.49927 0.003048 0.000089 0.003547 3.76829 18.15482 16.49927 -0.003048 -0.000089 0.003547 3.58621 8.93677 20.78020 -0.003233 0.005838 -0.004634 8.12474 10.83013 20.78020 0.003233 -0.005838 -0.004634 8.95032 11.45093 8.33421 -0.000376 -0.004779 -0.003921 2.76063 8.31597 8.33421 0.000376 0.004779 -0.003921 7.41372 18.86989 9.20818 0.003217 0.001657 -0.000585 4.29723 0.89701 9.20818 -0.003217 -0.001657 -0.000585 3.66898 1.62678 20.22040 0.008839 0.011961 -0.002926 8.04197 18.14012 20.22040 -0.008839 -0.011961 -0.002926 6.43207 8.95666 17.07316 0.016668 0.002237 -0.005572 5.27888 10.81023 17.07316 -0.016668 -0.002237 -0.005572 4.68070 11.13239 12.72025 -0.006128 -0.006469 -0.013437 7.03026 8.63450 12.72025 0.006128 0.006469 -0.013437 8.54497 18.48551 8.22132 -0.007956 -0.001140 -0.003859 3.16598 1.28139 8.22132 0.007956 0.001140 -0.003859 2.21612 1.20985 20.73799 0.000457 0.002418 -0.005970 9.49483 18.55704 20.73799 -0.000457 -0.002418 -0.005970 7.70114 8.50669 16.26807 0.002737 -0.002104 -0.004216 4.00981 11.26021 16.26807 -0.002737 0.002104 -0.004216 3.87522 9.84105 13.06349 0.000535 -0.005339 -0.003793 7.83573 9.92584 13.06349 -0.000535 0.005339 -0.003793 4.88530 16.05313 8.50431 -0.003754 0.002615 0.007961 6.82566 3.71377 8.50431 0.003754 -0.002615 0.007961 7.29649 4.07888 20.42059 -0.012951 -0.015932 -0.031950 4.41446 15.68801 20.42059 0.012951 0.015932 -0.031950 3.92883 6.03725 16.58777 -0.008200 0.002921 -0.023897 7.78212 13.72965 16.58777 0.008200 -0.002921 -0.023897 7.90889 13.83882 12.56110 -0.003086 0.000874 -0.025992 3.80207 5.92808 12.56110 0.003086 -0.000874 -0.025992 5.15968 16.92827 9.79275 -0.003317 0.017861 0.002516 6.55127 2.83863 9.79275 0.003317 -0.017861 0.002516 7.09410 2.79029 19.59523 -0.002448 -0.014302 -0.002805 4.61685 16.97661 19.59523 0.002448 0.014302 -0.002805 4.25792 6.98911 17.81992 -0.001266 0.021908 0.004354 7.45303 12.77779 17.81992 0.001266 -0.021908 0.004354 8.25485 12.85900 11.37975 -0.010564 0.018727 0.000239 3.45611 6.90790 11.37975 0.010564 -0.018727 0.000239 8.21369 5.92959 6.48519 0.008435 0.009045 0.001784 3.49727 13.83731 6.48519 -0.008435 -0.009045 0.001784 9.28928 15.95824 14.56752 0.000885 0.011213 -0.001193 2.42167 3.80866 14.56752 -0.000885 -0.011213 -0.001193 9.50180 6.78847 6.84981 -0.016073 -0.002496 0.004457 2.20915 12.97843 6.84981 0.016073 0.002496 0.004457 10.68016 16.68736 14.76570 -0.020897 0.005746 -0.010825 1.03079 3.07953 14.76570 0.020897 -0.005746 -0.010825 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.016205 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2095643707 eV energy without entropy= -1372.2095643707 energy(sigma->0) = -1372.20956437 d Force = 0.1191620E-03[-0.849E-04, 0.323E-03] d Energy = 0.1740923E-03-0.549E-04 d Force = 0.5770677E+01[ 0.577E+01, 0.577E+01] d Ewald = 0.5770675E+01 0.147E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.7275186E-04 (-0.1381546E-01) number of electron 1119.9999997 magnetization augmentation part 70.0372755 magnetization free energy = -0.135031601447E+04 energy without entropy= -0.135031601447E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3124255E-03 (-0.3483879E-03) number of electron 1119.9999997 magnetization augmentation part 70.0372446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9857 0.9857 free energy = -0.135031632690E+04 energy without entropy= -0.135031632690E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1914728E-04 (-0.8276693E-05) number of electron 1119.9999997 magnetization augmentation part 70.0371916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 1.0674 1.7512 free energy = -0.135031630775E+04 energy without entropy= -0.135031630775E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.4573900E-05 (-0.4455691E-05) number of electron 1119.9999997 magnetization augmentation part 70.0371916 magnetization free energy = -0.135031630318E+04 energy without entropy= -0.135031630318E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5082 2 -39.5082 3 -38.0430 4 -38.0430 5 -39.1838 6 -39.1838 7 -37.6712 8 -37.6712 9 -37.9888 10 -37.9888 11 -37.2419 12 -37.2419 13 -37.0040 14 -37.0040 15 -38.5112 16 -38.5112 17 -41.7624 18 -43.8018 19 -43.3643 20 -41.9099 21 -42.3251 22 -42.3251 23 -41.1477 24 -41.1477 25 -42.1558 26 -42.1558 27 -41.1075 28 -41.1075 29 -40.9364 30 -40.9364 31 -42.6333 32 -42.6333 33 -98.1729 34 -98.1729 35 -97.3247 36 -97.3247 37 -96.4873 38 -96.4873 39 -98.9285 40 -98.9285 41 -98.2799 42 -98.2799 43 -96.3349 44 -96.3349 45 -96.9204 46 -96.9204 47 -98.1405 48 -98.1405 49 -97.1220 50 -97.1220 51 -96.3751 52 -96.3751 53 -96.6085 54 -96.6085 55 -95.9678 56 -95.9678 57 -95.9080 58 -95.9080 59 -95.7782 60 -95.7782 61 -94.3994 62 -94.3994 63 -97.2621 64 -97.2621 65 -77.7790 66 -77.7790 67 -76.1837 68 -76.1837 69 -76.4666 70 -76.4666 71 -77.8940 72 -77.8940 73 -77.8618 74 -77.8618 75 -76.7955 76 -76.7955 77 -76.3706 78 -76.3706 79 -78.3519 80 -78.3519 81 -77.6390 82 -77.6390 83 -76.8394 84 -76.8394 85 -76.1301 86 -76.1301 87 -78.4442 88 -78.4442 89 -77.6440 90 -77.6440 91 -76.9756 92 -76.9756 93 -75.6890 94 -75.6890 95 -78.7046 96 -78.7046 97 -78.1296 98 -78.1296 99 -75.6928 100 -75.6928 101 -76.6828 102 -76.6828 103 -77.6654 104 -77.6654 105 -77.8717 106 -77.8717 107 -76.1925 108 -76.1925 109 -76.5192 110 -76.5192 111 -77.8450 112 -77.8450 113 -77.7830 114 -77.7830 115 -76.9198 116 -76.9198 117 -76.1963 118 -76.1963 119 -78.4953 120 -78.4953 121 -77.6695 122 -77.6695 123 -75.7647 124 -75.7647 125 -76.2749 126 -76.2749 127 -77.4760 128 -77.4760 129 -79.6715 130 -79.6715 131 -78.3795 132 -78.3795 133 -79.3297 134 -79.3297 135 -77.6718 136 -77.6718 137 -78.8138 138 -78.8138 139 -77.0926 140 -77.0926 141 -77.5967 142 -77.5967 143 -77.8753 144 -77.8753 145 -77.3155 146 -77.3155 147 -77.5538 148 -77.5538 149 -76.1140 150 -76.1140 151 -79.0515 152 -79.0515 153 -78.3756 154 -78.3756 155 -76.8439 156 -76.8439 157 -77.7778 158 -77.7778 159 -77.8855 160 -77.8855 161 -78.5302 162 -78.5302 163 -77.3661 164 -77.3661 165 -77.2204 166 -77.2204 167 -78.0584 168 -78.0584 169 -78.8765 170 -78.8765 171 -77.6543 172 -77.6543 173 -42.7231 174 -42.7231 175 -41.7469 176 -41.7469 177 -43.3203 178 -43.3203 179 -41.6150 180 -41.6150 181 -42.2236 182 -42.2236 183 -40.6399 184 -40.6399 185 -42.8604 186 -42.8604 187 -41.0578 188 -41.0578 189 -42.3619 190 -42.3619 191 -39.5544 192 -39.5544 193 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-0.001278 0.004128 0.007788 7.71981 9.33843 6.34946 -0.001328 -0.007931 0.007215 3.99114 10.42847 6.34946 0.001328 0.007931 0.007215 8.96837 19.25429 14.57120 0.003991 0.016338 -0.012097 2.74258 0.51261 14.57120 -0.003991 -0.016338 -0.012097 8.09306 15.35654 9.23260 -0.001262 0.006518 -0.003564 3.61789 4.41036 9.23260 0.001262 -0.006518 -0.003564 4.01074 4.21396 19.94815 -0.000902 -0.005962 -0.015165 7.70021 15.55294 19.94815 0.000902 0.005962 -0.015165 7.04760 5.41288 17.25253 -0.006884 -0.003459 0.014515 4.66335 14.35402 17.25253 0.006884 0.003459 0.014515 4.97796 14.08548 11.71105 0.004991 -0.003393 -0.012477 6.73299 5.68142 11.71105 -0.004991 0.003393 -0.012477 3.63562 19.21046 12.33337 0.000915 -0.007434 0.006299 8.07533 0.55643 12.33337 -0.000915 0.007434 0.006299 8.17183 0.70114 16.79931 -0.000967 0.007907 -0.002482 3.53912 19.06575 16.79931 0.000967 -0.007907 -0.002482 2.74410 9.07135 20.27238 -0.002527 -0.010158 0.005031 8.96685 10.69554 20.27238 0.002527 0.010158 0.005031 9.19082 10.54392 8.64487 -0.003222 0.003006 0.003452 2.52013 9.22298 8.64487 0.003222 -0.003006 0.003452 8.29145 19.17130 8.88573 0.004054 -0.001154 -0.003390 3.41950 0.59560 8.88573 -0.004054 0.001154 -0.003390 3.06321 0.87202 20.30972 0.000006 0.003325 0.003457 8.64774 18.89487 20.30972 -0.000006 -0.003325 0.003457 7.30054 9.27644 16.72097 -0.004663 0.006468 0.001419 4.41042 10.49046 16.72097 0.004663 -0.006468 0.001419 4.30175 10.32778 12.30479 0.010762 0.006934 0.007458 7.40920 9.43911 12.30479 -0.010762 -0.006934 0.007458 5.22127 16.01387 9.42964 0.000874 -0.007963 -0.004778 6.48968 3.75303 9.42964 -0.000874 0.007963 -0.004778 6.67052 3.67989 19.79411 0.016359 0.011409 0.013284 5.04043 16.08701 19.79411 -0.016359 -0.011409 0.013284 4.16741 6.03825 17.53942 -0.002158 -0.009345 0.016931 7.54354 13.72865 17.53942 0.002158 0.009345 0.016931 7.84551 13.74096 11.56875 0.005340 -0.008171 0.014361 3.86544 6.02594 11.56875 -0.005340 0.008171 0.014361 8.51633 6.83079 6.76377 0.002808 -0.004908 -0.001218 3.19462 12.93610 6.76377 -0.002808 0.004908 -0.001218 9.80096 16.76412 14.30493 0.017357 -0.002113 0.010799 1.90999 3.00278 14.30493 -0.017357 0.002113 0.010799 3.99267 18.09730 6.22751 0.001040 -0.007495 -0.003940 7.71828 1.66959 6.22751 -0.001040 0.007495 -0.003940 3.15898 8.12587 14.44995 -0.007358 0.010423 -0.000369 8.55198 11.64103 14.44995 0.007358 -0.010423 -0.000369 4.60425 19.54495 6.37235 0.017169 0.019055 -0.013692 7.10670 0.22195 6.37235 -0.017169 -0.019055 -0.013692 3.55131 9.39438 15.27280 -0.010053 -0.002870 -0.002834 8.15965 10.37252 15.27280 0.010053 0.002870 -0.002834 7.95767 8.35908 6.40669 0.000836 0.008589 0.003496 3.75328 11.40782 6.40669 -0.000836 -0.008589 0.003496 9.21893 18.28085 14.50039 -0.001733 -0.011248 -0.004822 2.49203 1.48605 14.50039 0.001733 0.011248 -0.004822 8.34539 9.76240 6.98532 0.003041 -0.002520 0.000496 3.36556 10.00450 6.98532 -0.003041 0.002520 0.000496 9.42770 19.58064 15.38548 0.005885 0.005548 0.001270 2.28325 0.18626 15.38548 -0.005885 -0.005548 0.001270 8.72711 14.68411 8.88158 0.004206 0.004585 0.000940 2.98384 5.08279 8.88158 -0.004206 -0.004585 0.000940 3.32906 4.91248 20.27568 -0.002115 -0.002639 0.011711 8.38190 14.85442 20.27568 0.002115 0.002639 0.011711 7.73300 4.77589 16.89979 -0.002235 -0.004840 -0.005654 3.97795 14.99101 16.89979 0.002235 0.004840 -0.005654 4.34180 14.82244 12.00016 -0.007179 0.008236 0.002510 7.36915 4.94446 12.00016 0.007179 -0.008236 0.002510 8.03269 16.04984 8.51815 0.002252 0.006270 0.002036 3.67827 3.71706 8.51815 -0.002252 -0.006270 0.002036 4.51576 3.94338 20.73420 0.003153 -0.000261 0.004568 7.19520 15.82352 20.73420 -0.003153 0.000261 0.004568 6.85704 6.03895 16.51990 -0.005798 0.010037 -0.013729 4.85391 13.72795 16.51990 0.005798 -0.010037 -0.013729 5.11972 13.54877 12.54038 0.006874 -0.005643 0.010768 6.59123 6.21813 12.54038 -0.006874 0.005643 0.010768 3.41272 18.25640 12.47140 0.003976 0.014012 0.004255 8.29823 1.51050 12.47140 -0.003976 -0.014012 0.004255 9.07138 0.87343 17.20065 0.003948 -0.010486 0.011494 2.63957 18.89347 17.20065 -0.003948 0.010486 0.011494 2.30908 8.17939 20.33504 0.001417 0.006451 -0.005579 9.40187 11.58751 20.33504 -0.001417 -0.006451 -0.005579 10.09022 10.70910 9.01530 0.002973 -0.000624 -0.004090 1.62074 9.05780 9.01530 -0.002973 0.000624 -0.004090 4.07695 19.54234 13.16073 -0.007750 -0.004489 -0.003934 7.63400 0.22456 13.16073 0.007750 0.004489 -0.003934 7.94313 1.61265 16.49981 0.003599 -0.000961 0.003502 3.76783 18.15425 16.49981 -0.003599 0.000961 0.003502 3.58622 8.93684 20.78020 -0.000680 0.002758 -0.001145 8.12473 10.83006 20.78020 0.000680 -0.002758 -0.001145 8.94934 11.45072 8.33461 -0.000241 -0.002930 -0.004915 2.76161 8.31618 8.33461 0.000241 0.002930 -0.004915 7.41381 18.86996 9.20840 0.002766 0.001792 -0.000223 4.29714 0.89694 9.20840 -0.002766 -0.001792 -0.000223 3.66905 1.62738 20.21967 0.008192 0.010647 -0.002767 8.04190 18.13952 20.21967 -0.008192 -0.010647 -0.002767 6.43226 8.95673 17.07302 0.009029 -0.000983 -0.002718 5.27870 10.81017 17.07302 -0.009029 0.000983 -0.002718 4.68131 11.13275 12.72013 -0.005575 -0.003797 -0.008953 7.02964 8.63414 12.72013 0.005575 0.003797 -0.008953 8.54466 18.48569 8.22110 -0.006772 -0.000817 -0.003811 3.16629 1.28121 8.22110 0.006772 0.000817 -0.003811 2.21655 1.21003 20.73761 -0.000172 0.001871 -0.004975 9.49440 18.55687 20.73761 0.000172 -0.001871 -0.004975 7.70133 8.50709 16.26782 0.000767 0.000302 -0.001849 4.00962 11.25980 16.26782 -0.000767 -0.000302 -0.001849 3.87534 9.84135 13.06365 0.002149 -0.002782 -0.002234 7.83561 9.92554 13.06365 -0.002149 0.002782 -0.002234 4.88538 16.05305 8.50421 -0.003193 0.001641 0.009059 6.82557 3.71385 8.50421 0.003193 -0.001641 0.009059 7.29720 4.07840 20.41953 0.000907 -0.005568 -0.017089 4.41376 15.68850 20.41953 -0.000907 0.005568 -0.017089 3.92834 6.03712 16.58763 -0.005600 0.002973 -0.014409 7.78262 13.72977 16.58763 0.005600 -0.002973 -0.014409 7.90912 13.83903 12.56077 -0.001835 0.000545 -0.013911 3.80183 5.92787 12.56077 0.001835 -0.000545 -0.013911 5.15967 16.92832 9.79261 -0.002161 0.007651 -0.000154 6.55128 2.83857 9.79261 0.002161 -0.007651 -0.000154 7.09379 2.79013 19.59481 -0.004488 -0.009994 -0.001619 4.61716 16.97677 19.59481 0.004488 0.009994 -0.001619 4.25755 6.98924 17.82000 -0.002219 0.008250 0.000566 7.45340 12.77766 17.82000 0.002219 -0.008250 0.000566 8.25474 12.85921 11.37956 -0.005501 0.007884 -0.000394 3.45621 6.90768 11.37956 0.005501 -0.007884 -0.000394 8.21393 5.92951 6.48519 0.007531 0.004788 0.000725 3.49702 13.83739 6.48519 -0.007531 -0.004788 0.000725 9.28943 15.95911 14.56785 -0.001399 0.007213 -0.000210 2.42152 3.80778 14.56785 0.001399 -0.007213 -0.000210 9.50177 6.78850 6.85015 -0.010786 -0.003626 0.004761 2.20919 12.97839 6.85015 0.010786 0.003626 0.004761 10.68014 16.68792 14.76589 -0.008967 0.004203 -0.004788 1.03081 3.07898 14.76589 0.008967 -0.004203 -0.004788 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.048931 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2103015389 eV energy without entropy= -1372.2103015389 energy(sigma->0) = -1372.21030154 d Force = 0.7396587E-03[ 0.503E-03, 0.976E-03] d Energy = 0.7371682E-03 0.249E-05 d Force =-0.4457066E+01[-0.446E+01,-0.446E+01] d Ewald =-0.4457064E+01-0.140E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000737 1 .order -0.000740 -0.000976 -0.000503 (g-gl).g = 0.488E-02 g.g = 0.537E-02 gl.gl = 0.396E-02 g(Force) = 0.537E-02 g(Stress)= 0.000E+00 ortho = 0.294E-03 gamma = 1.23352 trial = 0.17024 opt step = 0.35149 (harmonic = 0.35149) maximal distance =0.00203487 next E = -1372.210572 (d E = -0.00101) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.4843409E-03 (-0.1570373E-01) number of electron 1119.9999998 magnetization augmentation part 70.0376020 magnetization free energy = -0.135031582341E+04 energy without entropy= -0.135031582341E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3486862E-03 (-0.3987850E-03) number of electron 1119.9999998 magnetization augmentation part 70.0375873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0053 1.0053 free energy = -0.135031617210E+04 energy without entropy= -0.135031617210E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2159676E-04 (-0.1017888E-04) number of electron 1119.9999998 magnetization augmentation part 70.0375384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4154 1.0438 1.7870 free energy = -0.135031615050E+04 energy without entropy= -0.135031615050E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3794965E-05 (-0.6107514E-05) number of electron 1119.9999998 magnetization augmentation part 70.0375384 magnetization free energy = -0.135031614670E+04 energy without entropy= -0.135031614670E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5085 2 -39.5085 3 -38.0437 4 -38.0437 5 -39.1834 6 -39.1834 7 -37.6724 8 -37.6724 9 -37.9905 10 -37.9905 11 -37.2420 12 -37.2420 13 -37.0026 14 -37.0026 15 -38.5112 16 -38.5112 17 -41.7621 18 -43.8020 19 -43.3601 20 -41.9137 21 -42.3264 22 -42.3264 23 -41.1464 24 -41.1464 25 -42.1575 26 -42.1575 27 -41.1091 28 -41.1091 29 -40.9363 30 -40.9363 31 -42.6337 32 -42.6337 33 -98.1743 34 -98.1743 35 -97.3257 36 -97.3257 37 -96.4868 38 -96.4868 39 -98.9283 40 -98.9283 41 -98.2794 42 -98.2794 43 -96.3349 44 -96.3349 45 -96.9208 46 -96.9208 47 -98.1428 48 -98.1428 49 -97.1219 50 -97.1219 51 -96.3757 52 -96.3757 53 -96.6085 54 -96.6085 55 -95.9694 56 -95.9694 57 -95.9095 58 -95.9095 59 -95.7791 60 -95.7791 61 -94.3987 62 -94.3987 63 -97.2619 64 -97.2619 65 -77.7795 66 -77.7795 67 -76.1867 68 -76.1867 69 -76.4649 70 -76.4649 71 -77.8937 72 -77.8937 73 -77.8639 74 -77.8639 75 -76.7980 76 -76.7980 77 -76.3734 78 -76.3734 79 -78.3536 80 -78.3536 81 -77.6400 82 -77.6400 83 -76.8397 84 -76.8397 85 -76.1265 86 -76.1265 87 -78.4417 88 -78.4417 89 -77.6447 90 -77.6447 91 -76.9768 92 -76.9768 93 -75.6899 94 -75.6899 95 -78.7045 96 -78.7045 97 -78.1235 98 -78.1235 99 -75.6918 100 -75.6918 101 -76.6850 102 -76.6850 103 -77.6712 104 -77.6712 105 -77.8746 106 -77.8746 107 -76.1935 108 -76.1935 109 -76.5202 110 -76.5202 111 -77.8463 112 -77.8463 113 -77.7845 114 -77.7845 115 -76.9198 116 -76.9198 117 -76.1939 118 -76.1939 119 -78.4965 120 -78.4965 121 -77.6707 122 -77.6707 123 -75.7620 124 -75.7620 125 -76.2757 126 -76.2757 127 -77.4770 128 -77.4770 129 -79.6700 130 -79.6700 131 -78.3826 132 -78.3826 133 -79.3301 134 -79.3301 135 -77.6719 136 -77.6719 137 -78.8156 138 -78.8156 139 -77.0916 140 -77.0916 141 -77.5957 142 -77.5957 143 -77.8758 144 -77.8758 145 -77.3175 146 -77.3175 147 -77.5547 148 -77.5547 149 -76.1123 150 -76.1123 151 -79.0534 152 -79.0534 153 -78.3751 154 -78.3751 155 -76.8434 156 -76.8434 157 -77.7798 158 -77.7798 159 -77.8862 160 -77.8862 161 -78.5316 162 -78.5316 163 -77.3651 164 -77.3651 165 -77.2204 166 -77.2204 167 -78.0614 168 -78.0614 169 -78.8765 170 -78.8765 171 -77.6573 172 -77.6573 173 -42.7188 174 -42.7188 175 -41.7535 176 -41.7535 177 -43.3156 178 -43.3156 179 -41.6195 180 -41.6195 181 -42.2249 182 -42.2249 183 -40.6376 184 -40.6376 185 -42.8613 186 -42.8613 187 -41.0565 188 -41.0565 189 -42.3632 190 -42.3632 191 -39.5515 192 -39.5515 193 -40.7826 194 -40.7826 195 -40.8905 196 -40.8905 197 -42.0797 198 -42.0797 199 -41.1702 200 -41.1702 201 -41.3364 202 -41.3364 203 -41.2094 204 -41.2094 205 -40.7805 206 -40.7805 207 -40.7690 208 -40.7690 209 -39.4068 210 -39.4068 211 -42.6221 212 -42.6221 213 -40.6490 214 -40.6490 215 -41.0540 216 -41.0540 217 -39.5171 218 -39.5171 219 -42.4547 220 -42.4547 221 -42.0602 222 -42.0602 223 -40.8735 224 -40.8735 225 -41.1523 226 -41.1523 227 -41.5016 228 -41.5016 229 -41.8155 230 -41.8155 231 -39.7796 232 -39.7796 233 -41.4550 234 -41.4550 235 -41.0981 236 -41.0981 237 -42.1052 238 -42.1052 239 -41.4605 240 -41.4605 241 -40.9339 242 -40.9339 243 -41.3414 244 -41.3414 245 -41.8763 246 -41.8763 247 -40.1880 248 -40.1880 249 -40.3673 250 -40.3673 251 -41.4550 252 -41.4550 253 -42.3958 254 -42.3958 255 -41.2651 256 -41.2651 257 -42.3833 258 -42.3833 259 -40.9655 260 -40.9655 E-fermi : -1.6327 XC(G=0): -5.0635 alpha+bet : -4.2727 Fermi energy: -1.6326981043 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2268 2.00000 2 -32.2268 2.00000 3 -31.9190 2.00000 4 -31.9190 2.00000 5 -31.2409 2.00000 6 -31.2409 2.00000 7 -30.7609 2.00000 8 -30.7609 2.00000 9 -30.7246 2.00000 10 -30.7246 2.00000 11 -30.4069 2.00000 12 -30.4069 2.00000 13 -29.9660 2.00000 14 -29.9660 2.00000 15 -29.7346 2.00000 16 -29.7346 2.00000 17 -27.3876 2.00000 18 -27.3446 2.00000 19 -26.6957 2.00000 20 -26.6503 2.00000 21 -26.6097 2.00000 22 -26.5702 2.00000 23 -26.5499 2.00000 24 -26.4990 2.00000 25 -25.7617 2.00000 26 -25.6960 2.00000 27 -25.3274 2.00000 28 -25.2542 2.00000 29 -24.8567 2.00000 30 -24.7970 2.00000 31 -24.7103 2.00000 32 -24.6600 2.00000 33 -24.2311 2.00000 34 -24.2073 2.00000 35 -24.0333 2.00000 36 -23.9984 2.00000 37 -23.7742 2.00000 38 -23.6687 2.00000 39 -23.4570 2.00000 40 -23.4549 2.00000 41 -23.3848 2.00000 42 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0.007367 -0.002047 3.53892 19.06535 16.79963 0.000789 -0.007367 -0.002047 2.74408 9.07123 20.27270 -0.006091 -0.003429 -0.005508 8.96687 10.69567 20.27270 0.006091 0.003429 -0.005508 9.19038 10.54375 8.64480 -0.005947 0.001796 0.002671 2.52057 9.22315 8.64480 0.005947 -0.001796 0.002671 8.29157 19.17122 8.88595 0.002834 -0.000878 -0.004041 3.41938 0.59568 8.88595 -0.002834 0.000878 -0.004041 3.06370 0.87232 20.30925 0.000982 0.004621 0.003616 8.64726 18.89458 20.30925 -0.000982 -0.004621 0.003616 7.30047 9.27667 16.72100 0.005230 0.005779 -0.005610 4.41048 10.49022 16.72100 -0.005230 -0.005779 -0.005610 4.30194 10.32831 12.30515 0.006957 -0.000491 -0.001680 7.40901 9.43859 12.30515 -0.006957 0.000491 -0.001680 5.22113 16.01357 9.42967 -0.000778 0.005323 -0.002771 6.48982 3.75333 9.42967 0.000778 -0.005323 -0.002771 6.67068 3.67996 19.79392 0.003625 -0.004071 -0.003510 5.04027 16.08693 19.79392 -0.003625 0.004071 -0.003510 4.16682 6.03800 17.53953 -0.003316 0.006684 0.009560 7.54414 13.72889 17.53953 0.003316 -0.006684 0.009560 7.84558 13.74084 11.56879 -0.001946 0.003810 0.002190 3.86537 6.02606 11.56879 0.001946 -0.003810 0.002190 8.51644 6.83050 6.76412 -0.001828 0.001608 -0.000674 3.19451 12.93640 6.76412 0.001828 -0.001608 -0.000674 9.80124 16.76486 14.30539 0.007249 0.003028 0.003091 1.90971 3.00204 14.30539 -0.007249 -0.003028 0.003091 3.99303 18.09740 6.22704 -0.002893 0.003197 -0.004861 7.71792 1.66950 6.22704 0.002893 -0.003197 -0.004861 3.15907 8.12619 14.44908 -0.006205 -0.002643 0.000825 8.55189 11.64071 14.44908 0.006205 0.002643 0.000825 4.60418 19.54575 6.37043 0.003713 0.012363 -0.017071 7.10678 0.22114 6.37043 -0.003713 -0.012363 -0.017071 3.55110 9.39397 15.27286 -0.007027 -0.001962 0.001903 8.15985 10.37293 15.27286 0.007027 0.001962 0.001903 7.95780 8.35916 6.40672 0.000719 0.007524 0.004273 3.75315 11.40774 6.40672 -0.000719 -0.007524 0.004273 9.21944 18.28141 14.50051 -0.005444 -0.002448 -0.003912 2.49151 1.48549 14.50051 0.005444 0.002448 -0.003912 8.34560 9.76235 6.98543 0.004772 -0.000817 0.003515 3.36535 10.00455 6.98543 -0.004772 0.000817 0.003515 9.42771 19.58152 15.38559 0.002455 0.003730 -0.004460 2.28324 0.18538 15.38559 -0.002455 -0.003730 -0.004460 8.72726 14.68474 8.88167 0.004536 0.004165 0.000491 2.98370 5.08216 8.88167 -0.004536 -0.004165 0.000491 3.32907 4.91187 20.27611 0.001795 -0.006599 0.009378 8.38188 14.85503 20.27611 -0.001795 0.006599 0.009378 7.73262 4.77590 16.89995 -0.006539 -0.001009 -0.002875 3.97833 14.99100 16.89995 0.006539 0.001009 -0.002875 4.34168 14.82274 12.00041 -0.004385 0.005969 0.000604 7.36928 4.94416 12.00041 0.004385 -0.005969 0.000604 8.03275 16.05042 8.51836 0.002060 0.007955 -0.000025 3.67821 3.71648 8.51836 -0.002060 -0.007955 -0.000025 4.51642 3.94289 20.73423 0.000874 0.001595 0.000964 7.19453 15.82401 20.73423 -0.000874 -0.001595 0.000964 6.85683 6.03923 16.51976 -0.003689 0.000939 -0.002783 4.85412 13.72766 16.51976 0.003689 -0.000939 -0.002783 5.12025 13.54929 12.54067 0.004970 -0.001889 0.003744 6.59070 6.21761 12.54067 -0.004970 0.001889 0.003744 3.41243 18.25661 12.47131 0.002350 0.004363 0.008132 8.29853 1.51029 12.47131 -0.002350 -0.004363 0.008132 9.07158 0.87346 17.20125 0.002641 -0.009981 0.010303 2.63937 18.89343 17.20125 -0.002641 0.009981 0.010303 2.30891 8.17935 20.33462 0.003598 0.005408 -0.002918 9.40204 11.58755 20.33462 -0.003598 -0.005408 -0.002918 10.08983 10.70912 9.01473 0.006841 0.000137 -0.002116 1.62112 9.05777 9.01473 -0.006841 -0.000137 -0.002116 4.07683 19.54244 13.16063 -0.004123 -0.004465 0.004513 7.63412 0.22445 13.16063 0.004123 0.004465 0.004513 7.94362 1.61326 16.50038 0.004338 -0.001706 0.003608 3.76733 18.15364 16.50038 -0.004338 0.001706 0.003608 3.58623 8.93692 20.78020 0.002152 -0.000657 0.002641 8.12473 10.82998 20.78020 -0.002152 0.000657 0.002641 8.94829 11.45049 8.33504 -0.000337 -0.001147 -0.006221 2.76266 8.31641 8.33504 0.000337 0.001147 -0.006221 7.41391 18.87004 9.20864 0.002262 0.001972 0.000080 4.29704 0.89686 9.20864 -0.002262 -0.001972 0.000080 3.66912 1.62803 20.21890 0.007620 0.009222 -0.002874 8.04183 18.13887 20.21890 -0.007620 -0.009222 -0.002874 6.43245 8.95680 17.07287 0.001042 -0.004344 0.000251 5.27850 10.81010 17.07287 -0.001042 0.004344 0.000251 4.68196 11.13314 12.72000 -0.004784 -0.000829 -0.004409 7.02899 8.63376 12.72000 0.004784 0.000829 -0.004409 8.54433 18.48588 8.22087 -0.005365 -0.000489 -0.003880 3.16662 1.28102 8.22087 0.005365 0.000489 -0.003880 2.21700 1.21022 20.73719 -0.000828 0.001556 -0.004058 9.49395 18.55668 20.73719 0.000828 -0.001556 -0.004058 7.70153 8.50753 16.26756 -0.001288 0.003118 0.000585 4.00942 11.25937 16.26756 0.001288 -0.003118 0.000585 3.87547 9.84167 13.06381 0.003784 0.000180 -0.000415 7.83548 9.92523 13.06381 -0.003784 -0.000180 -0.000415 4.88548 16.05297 8.50410 -0.002682 0.000559 0.010134 6.82548 3.71393 8.50410 0.002682 -0.000559 0.010134 7.29795 4.07787 20.41839 0.015916 0.005392 -0.001993 4.41300 15.68902 20.41839 -0.015916 -0.005392 -0.001993 3.92780 6.03699 16.58749 -0.002933 0.002894 -0.004278 7.78315 13.72990 16.58749 0.002933 -0.002894 -0.004278 7.90937 13.83926 12.56041 -0.000380 0.000166 -0.001085 3.80158 5.92764 12.56041 0.000380 -0.000166 -0.001085 5.15966 16.92838 9.79245 -0.001050 -0.003228 -0.003112 6.55129 2.83851 9.79245 0.001050 0.003228 -0.003112 7.09346 2.78996 19.59435 -0.006657 -0.005591 -0.000596 4.61749 16.97693 19.59435 0.006657 0.005591 -0.000596 4.25715 6.98937 17.82008 -0.003600 -0.006258 -0.003408 7.45380 12.77753 17.82008 0.003600 0.006258 -0.003408 8.25463 12.85944 11.37936 -0.000098 -0.003670 -0.001298 3.45632 6.90745 11.37936 0.000098 0.003670 -0.001298 8.21419 5.92942 6.48518 0.006596 0.000081 -0.000351 3.49676 13.83747 6.48518 -0.006596 -0.000081 -0.000351 9.28960 15.96004 14.56820 -0.003734 0.003645 0.000906 2.42136 3.80686 14.56820 0.003734 -0.003645 0.000906 9.50173 6.78854 6.85051 -0.005140 -0.004968 0.005232 2.20922 12.97836 6.85051 0.005140 0.004968 0.005232 10.68013 16.68851 14.76610 0.003534 0.002989 0.001600 1.03082 3.07839 14.76610 -0.003534 -0.002989 0.001600 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.054745 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2106925247 eV energy without entropy= -1372.2106925247 energy(sigma->0) = -1372.21069252 d Force = 0.3331941E-03[ 0.131E-03, 0.536E-03] d Energy = 0.3909858E-03-0.578E-04 d Force =-0.4744618E+01[-0.474E+01,-0.474E+01] d Ewald =-0.4744618E+01 0.212E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1723767E-03 (-0.1642669E-02) number of electron 1119.9999998 magnetization augmentation part 70.0376767 magnetization free energy = -0.135031597812E+04 energy without entropy= -0.135031597812E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3640343E-04 (-0.4322360E-04) number of electron 1119.9999998 magnetization augmentation part 70.0376787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0231 1.0231 free energy = -0.135031601453E+04 energy without entropy= -0.135031601453E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2490051E-05 (-0.9063434E-06) number of electron 1119.9999998 magnetization augmentation part 70.0376787 magnetization free energy = -0.135031601204E+04 energy without entropy= -0.135031601204E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5086 2 -39.5086 3 -38.0440 4 -38.0440 5 -39.1833 6 -39.1833 7 -37.6730 8 -37.6730 9 -37.9912 10 -37.9912 11 -37.2420 12 -37.2420 13 -37.0020 14 -37.0020 15 -38.5112 16 -38.5112 17 -41.7622 18 -43.8021 19 -43.3588 20 -41.9150 21 -42.3270 22 -42.3270 23 -41.1459 24 -41.1459 25 -42.1580 26 -42.1580 27 -41.1096 28 -41.1096 29 -40.9363 30 -40.9363 31 -42.6339 32 -42.6339 33 -98.1747 34 -98.1747 35 -97.3261 36 -97.3261 37 -96.4865 38 -96.4865 39 -98.9285 40 -98.9285 41 -98.2795 42 -98.2795 43 -96.3351 44 -96.3351 45 -96.9212 46 -96.9212 47 -98.1434 48 -98.1434 49 -97.1219 50 -97.1219 51 -96.3761 52 -96.3761 53 -96.6086 54 -96.6086 55 -95.9701 56 -95.9701 57 -95.9102 58 -95.9102 59 -95.7795 60 -95.7795 61 -94.3981 62 -94.3981 63 -97.2620 64 -97.2620 65 -77.7801 66 -77.7801 67 -76.1874 68 -76.1874 69 -76.4654 70 -76.4654 71 -77.8933 72 -77.8933 73 -77.8644 74 -77.8644 75 -76.7977 76 -76.7977 77 -76.3746 78 -76.3746 79 -78.3550 80 -78.3550 81 -77.6401 82 -77.6401 83 -76.8409 84 -76.8409 85 -76.1248 86 -76.1248 87 -78.4408 88 -78.4408 89 -77.6456 90 -77.6456 91 -76.9771 92 -76.9771 93 -75.6891 94 -75.6891 95 -78.7041 96 -78.7041 97 -78.1216 98 -78.1216 99 -75.6932 100 -75.6932 101 -76.6856 102 -76.6856 103 -77.6738 104 -77.6738 105 -77.8751 106 -77.8751 107 -76.1928 108 -76.1928 109 -76.5203 110 -76.5203 111 -77.8473 112 -77.8473 113 -77.7849 114 -77.7849 115 -76.9202 116 -76.9202 117 -76.1943 118 -76.1943 119 -78.4967 120 -78.4967 121 -77.6708 122 -77.6708 123 -75.7605 124 -75.7605 125 -76.2754 126 -76.2754 127 -77.4769 128 -77.4769 129 -79.6701 130 -79.6701 131 -78.3840 132 -78.3840 133 -79.3300 134 -79.3300 135 -77.6722 136 -77.6722 137 -78.8163 138 -78.8163 139 -77.0915 140 -77.0915 141 -77.5957 142 -77.5957 143 -77.8756 144 -77.8756 145 -77.3184 146 -77.3184 147 -77.5542 148 -77.5542 149 -76.1113 150 -76.1113 151 -79.0547 152 -79.0547 153 -78.3749 154 -78.3749 155 -76.8434 156 -76.8434 157 -77.7810 158 -77.7810 159 -77.8859 160 -77.8859 161 -78.5321 162 -78.5321 163 -77.3645 164 -77.3645 165 -77.2203 166 -77.2203 167 -78.0628 168 -78.0628 169 -78.8764 170 -78.8764 171 -77.6587 172 -77.6587 173 -42.7172 174 -42.7172 175 -41.7559 176 -41.7559 177 -43.3137 178 -43.3137 179 -41.6212 180 -41.6212 181 -42.2253 182 -42.2253 183 -40.6367 184 -40.6367 185 -42.8619 186 -42.8619 187 -41.0563 188 -41.0563 189 -42.3636 190 -42.3636 191 -39.5502 192 -39.5502 193 -40.7817 194 -40.7817 195 -40.8904 196 -40.8904 197 -42.0808 198 -42.0808 199 -41.1695 200 -41.1695 201 -41.3349 202 -41.3349 203 -41.2089 204 -41.2089 205 -40.7823 206 -40.7823 207 -40.7693 208 -40.7693 209 -39.4064 210 -39.4064 211 -42.6229 212 -42.6229 213 -40.6504 214 -40.6504 215 -41.0542 216 -41.0542 217 -39.5172 218 -39.5172 219 -42.4556 220 -42.4556 221 -42.0603 222 -42.0603 223 -40.8734 224 -40.8734 225 -41.1540 226 -41.1540 227 -41.5028 228 -41.5028 229 -41.8152 230 -41.8152 231 -39.7791 232 -39.7791 233 -41.4553 234 -41.4553 235 -41.0986 236 -41.0986 237 -42.1055 238 -42.1055 239 -41.4617 240 -41.4617 241 -40.9331 242 -40.9331 243 -41.3437 244 -41.3437 245 -41.8759 246 -41.8759 247 -40.1878 248 -40.1878 249 -40.3660 250 -40.3660 251 -41.4573 252 -41.4573 253 -42.3964 254 -42.3964 255 -41.2663 256 -41.2663 257 -42.3840 258 -42.3840 259 -40.9679 260 -40.9679 E-fermi : -1.6329 XC(G=0): -5.0638 alpha+bet : -4.2727 Fermi energy: -1.6329358099 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2270 2.00000 2 -32.2270 2.00000 3 -31.9189 2.00000 4 -31.9189 2.00000 5 -31.2410 2.00000 6 -31.2410 2.00000 7 -30.7612 2.00000 8 -30.7612 2.00000 9 -30.7253 2.00000 10 -30.7253 2.00000 11 -30.4074 2.00000 12 -30.4074 2.00000 13 -29.9660 2.00000 14 -29.9660 2.00000 15 -29.7340 2.00000 16 -29.7340 2.00000 17 -27.3879 2.00000 18 -27.3450 2.00000 19 -26.6960 2.00000 20 -26.6506 2.00000 21 -26.6101 2.00000 22 -26.5705 2.00000 23 -26.5503 2.00000 24 -26.4992 2.00000 25 -25.7620 2.00000 26 -25.6964 2.00000 27 -25.3278 2.00000 28 -25.2546 2.00000 29 -24.8561 2.00000 30 -24.7964 2.00000 31 -24.7107 2.00000 32 -24.6604 2.00000 33 -24.2299 2.00000 34 -24.2061 2.00000 35 -24.0337 2.00000 36 -23.9987 2.00000 37 -23.7752 2.00000 38 -23.6698 2.00000 39 -23.4577 2.00000 40 -23.4557 2.00000 41 -23.3852 2.00000 42 -23.3758 2.00000 43 -23.2663 2.00000 44 -23.2314 2.00000 45 -23.1842 2.00000 46 -23.1834 2.00000 47 -23.1672 2.00000 48 -23.1346 2.00000 49 -23.1182 2.00000 50 -23.0604 2.00000 51 -23.0601 2.00000 52 -23.0549 2.00000 53 -23.0378 2.00000 54 -22.9967 2.00000 55 -22.7779 2.00000 56 -22.7747 2.00000 57 -22.5772 2.00000 58 -22.5580 2.00000 59 -22.5517 2.00000 60 -22.5326 2.00000 61 -22.5278 2.00000 62 -22.5059 2.00000 63 -22.5025 2.00000 64 -22.4985 2.00000 65 -22.4819 2.00000 66 -22.4479 2.00000 67 -22.4452 2.00000 68 -22.4215 2.00000 69 -22.4113 2.00000 70 -22.3762 2.00000 71 -22.3728 2.00000 72 -22.3690 2.00000 73 -22.3641 2.00000 74 -22.3540 2.00000 75 -22.3465 2.00000 76 -22.3297 2.00000 77 -22.3078 2.00000 78 -22.2968 2.00000 79 -22.2870 2.00000 80 -22.2825 2.00000 81 -22.2781 2.00000 82 -22.2470 2.00000 83 -22.2468 2.00000 84 -22.2346 2.00000 85 -22.2138 2.00000 86 -22.2068 2.00000 87 -22.0938 2.00000 88 -22.0606 2.00000 89 -22.0587 2.00000 90 -22.0546 2.00000 91 -21.8851 2.00000 92 -21.8846 2.00000 93 -21.8502 2.00000 94 -21.8082 2.00000 95 -21.6512 2.00000 96 -21.6467 2.00000 97 -21.6217 2.00000 98 -21.5661 2.00000 99 -21.5226 2.00000 100 -21.4951 2.00000 101 -21.4877 2.00000 102 -21.4785 2.00000 103 -21.4491 2.00000 104 -21.4210 2.00000 105 -21.1817 2.00000 106 -21.1767 2.00000 107 -21.1131 2.00000 108 -21.0923 2.00000 109 -21.0117 2.00000 110 -20.9600 2.00000 111 -20.9342 2.00000 112 -20.8858 2.00000 113 -20.6923 2.00000 114 -20.6445 2.00000 115 -20.5990 2.00000 116 -20.5894 2.00000 117 -20.5727 2.00000 118 -20.5571 2.00000 119 -20.5504 2.00000 120 -20.5299 2.00000 121 -20.4908 2.00000 122 -20.4439 2.00000 123 -20.4415 2.00000 124 -20.4265 2.00000 125 -16.9018 2.00000 126 -16.9015 2.00000 127 -16.7243 2.00000 128 -16.7238 2.00000 129 -16.3076 2.00000 130 -16.3067 2.00000 131 -15.9987 2.00000 132 -15.9987 2.00000 133 -15.7813 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15.27288 0.006196 0.001727 0.003125 7.95784 8.35918 6.40673 0.000741 0.007038 0.004503 3.75311 11.40772 6.40673 -0.000741 -0.007038 0.004503 9.21960 18.28159 14.50056 -0.006633 0.000291 -0.003751 2.49135 1.48531 14.50056 0.006633 -0.000291 -0.003751 8.34567 9.76233 6.98547 0.005354 -0.000278 0.004441 3.36529 10.00457 6.98547 -0.005354 0.000278 0.004441 9.42772 19.58181 15.38563 0.001415 0.003333 -0.006274 2.28323 0.18509 15.38563 -0.001415 -0.003333 -0.006274 8.72730 14.68494 8.88170 0.004682 0.004004 0.000214 2.98365 5.08196 8.88170 -0.004682 -0.004004 0.000214 3.32907 4.91167 20.27625 0.002853 -0.007728 0.008617 8.38188 14.85523 20.27625 -0.002853 0.007728 0.008617 7.73250 4.77591 16.90001 -0.007843 0.000099 -0.002042 3.97845 14.99099 16.90001 0.007843 -0.000099 -0.002042 4.34164 14.82284 12.00049 -0.003508 0.005328 -0.000105 7.36932 4.94406 12.00049 0.003508 -0.005328 -0.000105 8.03276 16.05061 8.51843 0.001994 0.008499 -0.000743 3.67819 3.71629 8.51843 -0.001994 -0.008499 -0.000743 4.51664 3.94273 20.73424 0.000072 0.002110 -0.000341 7.19432 15.82417 20.73424 -0.000072 -0.002110 -0.000341 6.85677 6.03933 16.51971 -0.003113 -0.001885 0.000610 4.85418 13.72757 16.51971 0.003113 0.001885 0.000610 5.12042 13.54945 12.54076 0.004380 -0.000820 0.001657 6.59053 6.21745 12.54076 -0.004380 0.000820 0.001657 3.41233 18.25668 12.47127 0.001865 0.001425 0.009265 8.29862 1.51022 12.47127 -0.001865 -0.001425 0.009265 9.07164 0.87347 17.20145 0.002374 -0.009661 0.009882 2.63931 18.89342 17.20145 -0.002374 0.009661 0.009882 2.30885 8.17933 20.33449 0.004238 0.004900 -0.002094 9.40210 11.58756 20.33449 -0.004238 -0.004900 -0.002094 10.08971 10.70913 9.01455 0.007891 0.000243 -0.001602 1.62124 9.05777 9.01455 -0.007891 -0.000243 -0.001602 4.07679 19.54248 13.16060 -0.003056 -0.004492 0.006993 7.63416 0.22442 13.16060 0.003056 0.004492 0.006993 7.94378 1.61345 16.50057 0.004516 -0.001598 0.003544 3.76718 18.15344 16.50057 -0.004516 0.001598 0.003544 3.58623 8.93694 20.78020 0.003176 -0.001824 0.003852 8.12472 10.82996 20.78020 -0.003176 0.001824 0.003852 8.94795 11.45041 8.33517 -0.000369 -0.000913 -0.006672 2.76300 8.31648 8.33517 0.000369 0.000913 -0.006672 7.41394 18.87007 9.20871 0.002086 0.002027 0.000067 4.29701 0.89683 9.20871 -0.002086 -0.002027 0.000067 3.66915 1.62823 20.21865 0.007413 0.008657 -0.003034 8.04181 18.13866 20.21865 -0.007413 -0.008657 -0.003034 6.43252 8.95682 17.07282 -0.001316 -0.005305 0.001088 5.27844 10.81008 17.07282 0.001316 0.005305 0.001088 4.68217 11.13326 12.71996 -0.004608 0.000129 -0.003069 7.02878 8.63364 12.71996 0.004608 -0.000129 -0.003069 8.54422 18.48594 8.22079 -0.004896 -0.000384 -0.004007 3.16673 1.28096 8.22079 0.004896 0.000384 -0.004007 2.21715 1.21028 20.73706 -0.001048 0.001543 -0.003819 9.49381 18.55662 20.73706 0.001048 -0.001543 -0.003819 7.70160 8.50767 16.26748 -0.001891 0.004064 0.001358 4.00936 11.25923 16.26748 0.001891 -0.004064 0.001358 3.87551 9.84177 13.06386 0.004367 0.001180 0.000119 7.83544 9.92512 13.06386 -0.004367 -0.001180 0.000119 4.88551 16.05294 8.50406 -0.002531 0.000192 0.010380 6.82545 3.71396 8.50406 0.002531 -0.000192 0.010380 7.29819 4.07771 20.41803 0.020729 0.008884 0.002718 4.41276 15.68919 20.41803 -0.020729 -0.008884 0.002718 3.92763 6.03695 16.58744 -0.002167 0.002830 -0.001197 7.78332 13.72995 16.58744 0.002167 -0.002830 -0.001197 7.90945 13.83933 12.56030 0.000043 -0.000006 0.002682 3.80150 5.92757 12.56030 -0.000043 0.000006 0.002682 5.15966 16.92840 9.79240 -0.000724 -0.006632 -0.004127 6.55130 2.83849 9.79240 0.000724 0.006632 -0.004127 7.09335 2.78991 19.59421 -0.007318 -0.004175 -0.000357 4.61760 16.97699 19.59421 0.007318 0.004175 -0.000357 4.25702 6.98941 17.82011 -0.004087 -0.010748 -0.004693 7.45393 12.77748 17.82011 0.004087 0.010748 -0.004693 8.25459 12.85952 11.37930 0.001496 -0.007151 -0.001584 3.45636 6.90738 11.37930 -0.001496 0.007151 -0.001584 8.21427 5.92940 6.48518 0.006280 -0.001495 -0.000811 3.49668 13.83750 6.48518 -0.006280 0.001495 -0.000811 9.28965 15.96034 14.56832 -0.004344 0.002738 0.001136 2.42130 3.80656 14.56832 0.004344 -0.002738 0.001136 9.50172 6.78855 6.85063 -0.003302 -0.005451 0.005296 2.20923 12.97835 6.85063 0.003302 0.005451 0.005296 10.68012 16.68870 14.76617 0.007181 0.002701 0.003378 1.03083 3.07820 14.76617 -0.007181 -0.002701 0.003378 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.031026 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2107339619 eV energy without entropy= -1372.2107339619 energy(sigma->0) = -1372.21073396 d Force = 0.3297452E-04[ 0.239E-04, 0.421E-04] d Energy = 0.4143719E-04-0.846E-05 d Force =-0.1528442E+01[-0.153E+01,-0.153E+01] d Ewald =-0.1528442E+01 0.338E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1627507E-03 (-0.4781746E-02) number of electron 1119.9999998 magnetization augmentation part 70.0377682 magnetization free energy = -0.135031617728E+04 energy without entropy= -0.135031617728E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.9607818E-04 (-0.1170185E-03) number of electron 1119.9999998 magnetization augmentation part 70.0377088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9832 0.9832 free energy = -0.135031627336E+04 energy without entropy= -0.135031627336E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.6183051E-05 (-0.3049934E-05) number of electron 1119.9999998 magnetization augmentation part 70.0377088 magnetization free energy = -0.135031626717E+04 energy without entropy= -0.135031626717E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5087 2 -39.5087 3 -38.0443 4 -38.0443 5 -39.1834 6 -39.1834 7 -37.6733 8 -37.6733 9 -37.9917 10 -37.9917 11 -37.2419 12 -37.2419 13 -37.0016 14 -37.0016 15 -38.5112 16 -38.5112 17 -41.7625 18 -43.8039 19 -43.3587 20 -41.9150 21 -42.3270 22 -42.3270 23 -41.1454 24 -41.1454 25 -42.1584 26 -42.1584 27 -41.1102 28 -41.1102 29 -40.9363 30 -40.9363 31 -42.6340 32 -42.6340 33 -98.1753 34 -98.1753 35 -97.3261 36 -97.3261 37 -96.4861 38 -96.4861 39 -98.9284 40 -98.9284 41 -98.2793 42 -98.2793 43 -96.3351 44 -96.3351 45 -96.9211 46 -96.9211 47 -98.1442 48 -98.1442 49 -97.1217 50 -97.1217 51 -96.3763 52 -96.3763 53 -96.6090 54 -96.6090 55 -95.9704 56 -95.9704 57 -95.9107 58 -95.9107 59 -95.7798 60 -95.7798 61 -94.3975 62 -94.3975 63 -97.2621 64 -97.2621 65 -77.7794 66 -77.7794 67 -76.1891 68 -76.1891 69 -76.4649 70 -76.4649 71 -77.8942 72 -77.8942 73 -77.8644 74 -77.8644 75 -76.7977 76 -76.7977 77 -76.3733 78 -76.3733 79 -78.3544 80 -78.3544 81 -77.6401 82 -77.6401 83 -76.8398 84 -76.8398 85 -76.1246 86 -76.1246 87 -78.4423 88 -78.4423 89 -77.6470 90 -77.6470 91 -76.9785 92 -76.9785 93 -75.6877 94 -75.6877 95 -78.7044 96 -78.7044 97 -78.1234 98 -78.1234 99 -75.6909 100 -75.6909 101 -76.6870 102 -76.6870 103 -77.6721 104 -77.6721 105 -77.8748 106 -77.8748 107 -76.1940 108 -76.1940 109 -76.5191 110 -76.5191 111 -77.8488 112 -77.8488 113 -77.7855 114 -77.7855 115 -76.9200 116 -76.9200 117 -76.1956 118 -76.1956 119 -78.4952 120 -78.4952 121 -77.6695 122 -77.6695 123 -75.7601 124 -75.7601 125 -76.2757 126 -76.2757 127 -77.4787 128 -77.4787 129 -79.6700 130 -79.6700 131 -78.3847 132 -78.3847 133 -79.3311 134 -79.3311 135 -77.6725 136 -77.6725 137 -78.8170 138 -78.8170 139 -77.0912 140 -77.0912 141 -77.5952 142 -77.5952 143 -77.8749 144 -77.8749 145 -77.3189 146 -77.3189 147 -77.5546 148 -77.5546 149 -76.1103 150 -76.1103 151 -79.0560 152 -79.0560 153 -78.3750 154 -78.3750 155 -76.8427 156 -76.8427 157 -77.7816 158 -77.7816 159 -77.8856 160 -77.8856 161 -78.5326 162 -78.5326 163 -77.3646 164 -77.3646 165 -77.2200 166 -77.2200 167 -78.0638 168 -78.0638 169 -78.8765 170 -78.8765 171 -77.6598 172 -77.6598 173 -42.7179 174 -42.7179 175 -41.7560 176 -41.7560 177 -43.3117 178 -43.3117 179 -41.6229 180 -41.6229 181 -42.2282 182 -42.2282 183 -40.6354 184 -40.6354 185 -42.8616 186 -42.8616 187 -41.0570 188 -41.0570 189 -42.3636 190 -42.3636 191 -39.5487 192 -39.5487 193 -40.7807 194 -40.7807 195 -40.8882 196 -40.8882 197 -42.0818 198 -42.0818 199 -41.1679 200 -41.1679 201 -41.3337 202 -41.3337 203 -41.2078 204 -41.2078 205 -40.7837 206 -40.7837 207 -40.7694 208 -40.7694 209 -39.4072 210 -39.4072 211 -42.6227 212 -42.6227 213 -40.6505 214 -40.6505 215 -41.0560 216 -41.0560 217 -39.5150 218 -39.5150 219 -42.4571 220 -42.4571 221 -42.0603 222 -42.0603 223 -40.8720 224 -40.8720 225 -41.1535 226 -41.1535 227 -41.5042 228 -41.5042 229 -41.8155 230 -41.8155 231 -39.7783 232 -39.7783 233 -41.4563 234 -41.4563 235 -41.0982 236 -41.0982 237 -42.1072 238 -42.1072 239 -41.4599 240 -41.4599 241 -40.9306 242 -40.9306 243 -41.3457 244 -41.3457 245 -41.8771 246 -41.8771 247 -40.1889 248 -40.1889 249 -40.3669 250 -40.3669 251 -41.4581 252 -41.4581 253 -42.3970 254 -42.3970 255 -41.2669 256 -41.2669 257 -42.3850 258 -42.3850 259 -40.9704 260 -40.9704 E-fermi : -1.6328 XC(G=0): -5.0637 alpha+bet : -4.2727 Fermi energy: -1.6328424869 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2270 2.00000 2 -32.2270 2.00000 3 -31.9190 2.00000 4 -31.9190 2.00000 5 -31.2409 2.00000 6 -31.2409 2.00000 7 -30.7615 2.00000 8 -30.7615 2.00000 9 -30.7258 2.00000 10 -30.7258 2.00000 11 -30.4077 2.00000 12 -30.4077 2.00000 13 -29.9659 2.00000 14 -29.9659 2.00000 15 -29.7336 2.00000 16 -29.7336 2.00000 17 -27.3875 2.00000 18 -27.3445 2.00000 19 -26.6956 2.00000 20 -26.6502 2.00000 21 -26.6111 2.00000 22 -26.5698 2.00000 23 -26.5513 2.00000 24 -26.4985 2.00000 25 -25.7624 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-20.4268 2.00000 125 -16.9019 2.00000 126 -16.9015 2.00000 127 -16.7242 2.00000 128 -16.7236 2.00000 129 -16.3077 2.00000 130 -16.3069 2.00000 131 -15.9990 2.00000 132 -15.9989 2.00000 133 -15.7813 2.00000 134 -15.7811 2.00000 135 -15.6828 2.00000 136 -15.6824 2.00000 137 -15.6643 2.00000 138 -15.6638 2.00000 139 -15.6078 2.00000 140 -15.6074 2.00000 141 -15.5510 2.00000 142 -15.5510 2.00000 143 -15.4558 2.00000 144 -15.4556 2.00000 145 -15.4421 2.00000 146 -15.4420 2.00000 147 -15.4116 2.00000 148 -15.4112 2.00000 149 -15.2508 2.00000 150 -15.2501 2.00000 151 -14.7971 2.00000 152 -14.7964 2.00000 153 -14.7773 2.00000 154 -14.7766 2.00000 155 -14.7523 2.00000 156 -14.7514 2.00000 157 -14.2884 2.00000 158 -14.2876 2.00000 159 -14.2835 2.00000 160 -14.2831 2.00000 161 -14.2613 2.00000 162 -14.2611 2.00000 163 -14.2551 2.00000 164 -14.2544 2.00000 165 -14.2359 2.00000 166 -14.2358 2.00000 167 -14.1935 2.00000 168 -14.1930 2.00000 169 -14.1247 2.00000 170 -14.1245 2.00000 171 -13.9287 2.00000 172 -13.9283 2.00000 173 -13.9077 2.00000 174 -13.9063 2.00000 175 -13.8930 2.00000 176 -13.8924 2.00000 177 -13.5179 2.00000 178 -13.5175 2.00000 179 -13.4998 2.00000 180 -13.4993 2.00000 181 -13.4449 2.00000 182 -13.4444 2.00000 183 -13.3127 2.00000 184 -13.3122 2.00000 185 -13.2533 2.00000 186 -13.2527 2.00000 187 -13.2470 2.00000 188 -13.1262 2.00000 189 -13.1259 2.00000 190 -13.0752 2.00000 191 -12.6632 2.00000 192 -12.5016 2.00000 193 -12.4780 2.00000 194 -12.3864 2.00000 195 -12.2479 2.00000 196 -12.2127 2.00000 197 -11.9980 2.00000 198 -11.9604 2.00000 199 -11.8341 2.00000 200 -11.7828 2.00000 201 -11.6555 2.00000 202 -11.4774 2.00000 203 -11.4613 2.00000 204 -11.3800 2.00000 205 -11.3710 2.00000 206 -11.2915 2.00000 207 -11.2031 2.00000 208 -11.1981 2.00000 209 -11.1725 2.00000 210 -11.1271 2.00000 211 -11.0832 2.00000 212 -11.0596 2.00000 213 -11.0457 2.00000 214 -11.0314 2.00000 215 -10.8692 2.00000 216 -10.8560 2.00000 217 -10.8510 2.00000 218 -10.7952 2.00000 219 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16.50086 -0.004134 -0.002946 0.002204 3.58627 8.93696 20.78024 0.000188 -0.002510 0.002160 8.12469 10.82994 20.78024 -0.000188 0.002510 0.002160 8.94747 11.45030 8.33530 -0.000568 0.000565 -0.007042 2.76348 8.31660 8.33530 0.000568 -0.000565 -0.007042 7.41401 18.87012 9.20882 0.001909 0.002071 0.000054 4.29694 0.89677 9.20882 -0.001909 -0.002071 0.000054 3.66926 1.62862 20.21827 0.005089 0.005954 -0.002853 8.04170 18.13828 20.21827 -0.005089 -0.005954 -0.002853 6.43259 8.95679 17.07276 -0.000252 -0.004356 0.000855 5.27836 10.81011 17.07276 0.000252 0.004356 0.000855 4.68242 11.13344 12.71988 -0.003688 0.002664 -0.000659 7.02854 8.63346 12.71988 0.003688 -0.002664 -0.000659 8.54402 18.48602 8.22065 -0.004152 -0.000872 -0.004683 3.16693 1.28088 8.22065 0.004152 0.000872 -0.004683 2.21734 1.21038 20.73683 -0.001716 0.002194 -0.003036 9.49361 18.55652 20.73683 0.001716 -0.002194 -0.003036 7.70167 8.50790 16.26738 -0.001055 0.003016 0.000659 4.00928 11.25899 16.26738 0.001055 -0.003016 0.000659 3.87561 9.84193 13.06394 0.005281 0.002968 -0.000061 7.83534 9.92497 13.06394 -0.005281 -0.002968 -0.000061 4.88552 16.05290 8.50412 -0.004019 0.000138 0.006381 6.82543 3.71399 8.50412 0.004019 -0.000138 0.006381 7.29875 4.07756 20.41755 0.018450 0.007328 0.000513 4.41221 15.68933 20.41755 -0.018450 -0.007328 0.000513 3.92737 6.03692 16.58736 -0.000121 0.002766 0.006979 7.78358 13.72998 16.58736 0.000121 -0.002766 0.006979 7.90956 13.83943 12.56017 0.000415 -0.000069 0.007114 3.80139 5.92747 12.56017 -0.000415 0.000069 0.007114 5.15964 16.92836 9.79229 -0.000945 -0.005476 -0.003285 6.55131 2.83854 9.79229 0.000945 0.005476 -0.003285 7.09312 2.78979 19.59400 -0.007187 -0.004531 -0.000364 4.61783 16.97711 19.59400 0.007187 0.004531 -0.000364 4.25680 6.98936 17.82010 -0.003912 -0.008136 -0.003782 7.45415 12.77754 17.82010 0.003912 0.008136 -0.003782 8.25456 12.85955 11.37919 0.001071 -0.007034 -0.001040 3.45640 6.90735 11.37919 -0.001071 0.007034 -0.001040 8.21445 5.92934 6.48517 0.005240 -0.003019 -0.001168 3.49650 13.83756 6.48517 -0.005240 0.003019 -0.001168 9.28968 15.96079 14.56849 -0.003632 0.003003 0.001099 2.42128 3.80611 14.56849 0.003632 -0.003003 0.001099 9.50167 6.78851 6.85085 -0.000873 -0.005337 0.005566 2.20928 12.97839 6.85085 0.000873 0.005337 0.005566 10.68019 16.68899 14.76630 0.011668 0.002070 0.005851 1.03076 3.07791 14.76630 -0.011668 -0.002070 0.005851 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.032005 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2112104813 eV energy without entropy= -1372.2112104813 energy(sigma->0) = -1372.21121048 d Force = 0.4734416E-03[ 0.407E-03, 0.540E-03] d Energy = 0.4765194E-03-0.308E-05 d Force =-0.3497410E+01[-0.350E+01,-0.350E+01] d Ewald =-0.3497409E+01-0.169E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000477 1 .order -0.000473 -0.000540 -0.000407 (g-gl).g = 0.202E-02 g.g = 0.232E-02 gl.gl = 0.537E-02 g(Force) = 0.232E-02 g(Stress)= 0.000E+00 ortho = 0.409E-03 gamma = 0.37567 trial = 0.21817 opt step = 0.87268 (harmonic = 0.88750) maximal distance =0.00223010 next E = -1372.211832 (d E = -0.00110) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.8240737E-03 (-0.4311303E-01) number of electron 1119.9999999 magnetization augmentation part 70.0380390 magnetization free energy = -0.135031544928E+04 energy without entropy= -0.135031544928E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.8681290E-03 (-0.1053421E-02) number of electron 1119.9999999 magnetization augmentation part 70.0378812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9941 0.9941 free energy = -0.135031631741E+04 energy without entropy= -0.135031631741E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.6267734E-04 (-0.2990069E-04) number of electron 1119.9999999 magnetization augmentation part 70.0378761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 1.0438 1.7942 free energy = -0.135031625473E+04 energy without entropy= -0.135031625473E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1360588E-04 (-0.1848287E-04) number of electron 1119.9999999 magnetization augmentation part 70.0379545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3669 2.1888 0.9560 0.9560 free energy = -0.135031624113E+04 energy without entropy= -0.135031624113E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1284861E-05 (-0.3070754E-05) number of electron 1119.9999999 magnetization augmentation part 70.0379545 magnetization free energy = -0.135031623984E+04 energy without entropy= -0.135031623984E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5087 2 -39.5087 3 -38.0449 4 -38.0449 5 -39.1848 6 -39.1848 7 -37.6730 8 -37.6730 9 -37.9925 10 -37.9925 11 -37.2411 12 -37.2411 13 -37.0021 14 -37.0021 15 -38.5108 16 -38.5108 17 -41.7641 18 -43.8130 19 -43.3625 20 -41.9108 21 -42.3255 22 -42.3255 23 -41.1442 24 -41.1442 25 -42.1585 26 -42.1585 27 -41.1116 28 -41.1116 29 -40.9369 30 -40.9369 31 -42.6339 32 -42.6339 33 -98.1758 34 -98.1758 35 -97.3250 36 -97.3250 37 -96.4856 38 -96.4856 39 -98.9289 40 -98.9289 41 -98.2791 42 -98.2791 43 -96.3332 44 -96.3332 45 -96.9197 46 -96.9197 47 -98.1465 48 -98.1465 49 -97.1210 50 -97.1210 51 -96.3767 52 -96.3767 53 -96.6103 54 -96.6103 55 -95.9700 56 -95.9700 57 -95.9114 58 -95.9114 59 -95.7805 60 -95.7805 61 -94.3958 62 -94.3958 63 -97.2631 64 -97.2631 65 -77.7784 66 -77.7784 67 -76.1925 68 -76.1925 69 -76.4634 70 -76.4634 71 -77.8973 72 -77.8973 73 -77.8642 74 -77.8642 75 -76.7975 76 -76.7975 77 -76.3703 78 -76.3703 79 -78.3521 80 -78.3521 81 -77.6396 82 -77.6396 83 -76.8365 84 -76.8365 85 -76.1257 86 -76.1257 87 -78.4465 88 -78.4465 89 -77.6503 90 -77.6503 91 -76.9816 92 -76.9816 93 -75.6835 94 -75.6835 95 -78.7074 96 -78.7074 97 -78.1282 98 -78.1282 99 -75.6823 100 -75.6823 101 -76.6881 102 -76.6881 103 -77.6663 104 -77.6663 105 -77.8743 106 -77.8743 107 -76.1971 108 -76.1971 109 -76.5157 110 -76.5157 111 -77.8516 112 -77.8516 113 -77.7862 114 -77.7862 115 -76.9176 116 -76.9176 117 -76.1990 118 -76.1990 119 -78.4909 120 -78.4909 121 -77.6661 122 -77.6661 123 -75.7603 124 -75.7603 125 -76.2749 126 -76.2749 127 -77.4832 128 -77.4832 129 -79.6711 130 -79.6711 131 -78.3842 132 -78.3842 133 -79.3373 134 -79.3373 135 -77.6729 136 -77.6729 137 -78.8188 138 -78.8188 139 -77.0897 140 -77.0897 141 -77.5934 142 -77.5934 143 -77.8719 144 -77.8719 145 -77.3190 146 -77.3190 147 -77.5562 148 -77.5562 149 -76.1071 150 -76.1071 151 -79.0608 152 -79.0608 153 -78.3754 154 -78.3754 155 -76.8388 156 -76.8388 157 -77.7822 158 -77.7822 159 -77.8830 160 -77.8830 161 -78.5330 162 -78.5330 163 -77.3655 164 -77.3655 165 -77.2181 166 -77.2181 167 -78.0658 168 -78.0658 169 -78.8775 170 -78.8775 171 -77.6627 172 -77.6627 173 -42.7208 174 -42.7208 175 -41.7554 176 -41.7554 177 -43.3083 178 -43.3083 179 -41.6254 180 -41.6254 181 -42.2383 182 -42.2383 183 -40.6322 184 -40.6322 185 -42.8633 186 -42.8633 187 -41.0581 188 -41.0581 189 -42.3640 190 -42.3640 191 -39.5450 192 -39.5450 193 -40.7781 194 -40.7781 195 -40.8802 196 -40.8802 197 -42.0845 198 -42.0845 199 -41.1631 200 -41.1631 201 -41.3291 202 -41.3291 203 -41.2031 204 -41.2031 205 -40.7869 206 -40.7869 207 -40.7694 208 -40.7694 209 -39.4087 210 -39.4087 211 -42.6251 212 -42.6251 213 -40.6497 214 -40.6497 215 -41.0603 216 -41.0603 217 -39.5085 218 -39.5085 219 -42.4624 220 -42.4624 221 -42.0610 222 -42.0610 223 -40.8653 224 -40.8653 225 -41.1521 226 -41.1521 227 -41.5050 228 -41.5050 229 -41.8166 230 -41.8166 231 -39.7744 232 -39.7744 233 -41.4584 234 -41.4584 235 -41.0955 236 -41.0955 237 -42.1109 238 -42.1109 239 -41.4569 240 -41.4569 241 -40.9231 242 -40.9231 243 -41.3512 244 -41.3512 245 -41.8791 246 -41.8791 247 -40.1931 248 -40.1931 249 -40.3674 250 -40.3674 251 -41.4604 252 -41.4604 253 -42.3991 254 -42.3991 255 -41.2695 256 -41.2695 257 -42.3882 258 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-23.3796 2.00000 43 -23.2612 2.00000 44 -23.2267 2.00000 45 -23.1856 2.00000 46 -23.1839 2.00000 47 -23.1683 2.00000 48 -23.1382 2.00000 49 -23.1189 2.00000 50 -23.0647 2.00000 51 -23.0622 2.00000 52 -23.0558 2.00000 53 -23.0388 2.00000 54 -22.9976 2.00000 55 -22.7812 2.00000 56 -22.7780 2.00000 57 -22.5789 2.00000 58 -22.5589 2.00000 59 -22.5523 2.00000 60 -22.5337 2.00000 61 -22.5242 2.00000 62 -22.5053 2.00000 63 -22.4980 2.00000 64 -22.4936 2.00000 65 -22.4759 2.00000 66 -22.4465 2.00000 67 -22.4415 2.00000 68 -22.4170 2.00000 69 -22.4142 2.00000 70 -22.3803 2.00000 71 -22.3753 2.00000 72 -22.3703 2.00000 73 -22.3644 2.00000 74 -22.3548 2.00000 75 -22.3482 2.00000 76 -22.3235 2.00000 77 -22.3091 2.00000 78 -22.2999 2.00000 79 -22.2911 2.00000 80 -22.2829 2.00000 81 -22.2811 2.00000 82 -22.2431 2.00000 83 -22.2431 2.00000 84 -22.2375 2.00000 85 -22.2170 2.00000 86 -22.2092 2.00000 87 -22.0967 2.00000 88 -22.0608 2.00000 89 -22.0583 2.00000 90 -22.0565 2.00000 91 -21.8811 2.00000 92 -21.8806 2.00000 93 -21.8514 2.00000 94 -21.8093 2.00000 95 -21.6472 2.00000 96 -21.6429 2.00000 97 -21.6216 2.00000 98 -21.5629 2.00000 99 -21.5225 2.00000 100 -21.4934 2.00000 101 -21.4870 2.00000 102 -21.4763 2.00000 103 -21.4458 2.00000 104 -21.4211 2.00000 105 -21.1781 2.00000 106 -21.1779 2.00000 107 -21.1100 2.00000 108 -21.0935 2.00000 109 -21.0125 2.00000 110 -20.9611 2.00000 111 -20.9299 2.00000 112 -20.8817 2.00000 113 -20.6959 2.00000 114 -20.6509 2.00000 115 -20.5962 2.00000 116 -20.5864 2.00000 117 -20.5786 2.00000 118 -20.5558 2.00000 119 -20.5496 2.00000 120 -20.5222 2.00000 121 -20.4986 2.00000 122 -20.4462 2.00000 123 -20.4418 2.00000 124 -20.4247 2.00000 125 -16.9025 2.00000 126 -16.9022 2.00000 127 -16.7238 2.00000 128 -16.7232 2.00000 129 -16.3087 2.00000 130 -16.3079 2.00000 131 -15.9991 2.00000 132 -15.9991 2.00000 133 -15.7814 2.00000 134 -15.7811 2.00000 135 -15.6829 2.00000 136 -15.6826 2.00000 137 -15.6650 2.00000 138 -15.6645 2.00000 139 -15.6081 2.00000 140 -15.6077 2.00000 141 -15.5508 2.00000 142 -15.5507 2.00000 143 -15.4570 2.00000 144 -15.4568 2.00000 145 -15.4428 2.00000 146 -15.4427 2.00000 147 -15.4129 2.00000 148 -15.4125 2.00000 149 -15.2520 2.00000 150 -15.2513 2.00000 151 -14.7966 2.00000 152 -14.7959 2.00000 153 -14.7771 2.00000 154 -14.7764 2.00000 155 -14.7520 2.00000 156 -14.7511 2.00000 157 -14.2890 2.00000 158 -14.2883 2.00000 159 -14.2842 2.00000 160 -14.2837 2.00000 161 -14.2620 2.00000 162 -14.2618 2.00000 163 -14.2558 2.00000 164 -14.2551 2.00000 165 -14.2367 2.00000 166 -14.2365 2.00000 167 -14.1942 2.00000 168 -14.1938 2.00000 169 -14.1231 2.00000 170 -14.1229 2.00000 171 -13.9285 2.00000 172 -13.9281 2.00000 173 -13.9073 2.00000 174 -13.9060 2.00000 175 -13.8928 2.00000 176 -13.8922 2.00000 177 -13.5171 2.00000 178 -13.5167 2.00000 179 -13.4990 2.00000 180 -13.4986 2.00000 181 -13.4441 2.00000 182 -13.4436 2.00000 183 -13.3131 2.00000 184 -13.3125 2.00000 185 -13.2536 2.00000 186 -13.2531 2.00000 187 -13.2479 2.00000 188 -13.1263 2.00000 189 -13.1260 2.00000 190 -13.0759 2.00000 191 -12.6635 2.00000 192 -12.5043 2.00000 193 -12.4784 2.00000 194 -12.3872 2.00000 195 -12.2497 2.00000 196 -12.2144 2.00000 197 -11.9998 2.00000 198 -11.9620 2.00000 199 -11.8390 2.00000 200 -11.7884 2.00000 201 -11.6545 2.00000 202 -11.4811 2.00000 203 -11.4603 2.00000 204 -11.3817 2.00000 205 -11.3729 2.00000 206 -11.2908 2.00000 207 -11.2047 2.00000 208 -11.1999 2.00000 209 -11.1734 2.00000 210 -11.1283 2.00000 211 -11.0838 2.00000 212 -11.0588 2.00000 213 -11.0456 2.00000 214 -11.0345 2.00000 215 -10.8692 2.00000 216 -10.8560 2.00000 217 -10.8524 2.00000 218 -10.7957 2.00000 219 -10.7252 2.00000 220 -10.6509 2.00000 221 -10.6367 2.00000 222 -10.6354 2.00000 223 -10.6009 2.00000 224 -10.5939 2.00000 225 -10.5637 2.00000 226 -10.5636 2.00000 227 -10.5202 2.00000 228 -10.4943 2.00000 229 -10.3990 2.00000 230 -10.3924 2.00000 231 -10.3520 2.00000 232 -10.3425 2.00000 233 -10.3420 2.00000 234 -10.3179 2.00000 235 -10.2983 2.00000 236 -10.2559 2.00000 237 -10.2506 2.00000 238 -10.1592 2.00000 239 -10.1573 2.00000 240 -10.1539 2.00000 241 -10.0846 2.00000 242 -10.0621 2.00000 243 -10.0443 2.00000 244 -10.0361 2.00000 245 -9.9884 2.00000 246 -9.9878 2.00000 247 -9.9453 2.00000 248 -9.9353 2.00000 249 -9.9352 2.00000 250 -9.9168 2.00000 251 -9.8526 2.00000 252 -9.8464 2.00000 253 -9.8209 2.00000 254 -9.8029 2.00000 255 -9.7076 2.00000 256 -9.6653 2.00000 257 -9.6565 2.00000 258 -9.6482 2.00000 259 -9.6192 2.00000 260 -9.5558 2.00000 261 -9.5474 2.00000 262 -9.5310 2.00000 263 -9.4935 2.00000 264 -9.4488 2.00000 265 -9.4416 2.00000 266 -9.4164 2.00000 267 -9.4059 2.00000 268 -9.3854 2.00000 269 -9.3537 2.00000 270 -9.3271 2.00000 271 -9.3215 2.00000 272 -9.3072 2.00000 273 -9.1695 2.00000 274 -9.1294 2.00000 275 -9.1084 2.00000 276 -9.0990 2.00000 277 -9.0121 2.00000 278 -9.0102 2.00000 279 -8.9241 2.00000 280 -8.8964 2.00000 281 -8.8563 2.00000 282 -8.8496 2.00000 283 -8.8127 2.00000 284 -8.7456 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20.41610 -0.010811 -0.001883 -0.007227 3.92658 6.03683 16.58712 0.005895 0.002557 0.031954 7.78437 13.73006 16.58712 -0.005895 -0.002557 0.031954 7.90990 13.83974 12.55977 0.001509 -0.000028 0.020535 3.80105 5.92716 12.55977 -0.001509 0.000028 0.020535 5.15961 16.92823 9.79195 -0.001807 -0.001728 -0.000619 6.55135 2.83866 9.79195 0.001807 0.001728 -0.000619 7.09244 2.78943 19.59337 -0.006658 -0.005714 -0.000427 4.61851 16.97746 19.59337 0.006658 0.005714 -0.000427 4.25613 6.98920 17.82006 -0.003790 0.000345 -0.000942 7.45482 12.77769 17.82006 0.003790 -0.000345 -0.000942 8.25445 12.85963 11.37887 -0.000488 -0.006693 0.000754 3.45650 6.90726 11.37887 0.000488 0.006693 0.000754 8.21500 5.92918 6.48513 0.001934 -0.007887 -0.002087 3.49595 13.83772 6.48513 -0.001934 0.007887 -0.002087 9.28976 15.96213 14.56900 -0.001270 0.004283 0.001001 2.42119 3.80476 14.56900 0.001270 -0.004283 0.001001 9.50152 6.78838 6.85151 0.006366 -0.005265 0.006533 2.20943 12.97851 6.85151 -0.006366 0.005265 0.006533 10.68039 16.68988 14.76669 0.025115 0.000294 0.013321 1.03056 3.07702 14.76669 -0.025115 -0.000294 0.013321 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.040812 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2118453849 eV energy without entropy= -1372.2118453849 energy(sigma->0) = -1372.21184538 d Force = 0.6432374E-03[ 0.652E-04, 0.122E-02] d Energy = 0.6349036E-03 0.833E-05 d Force =-0.1049059E+02[-0.105E+02,-0.105E+02] d Ewald =-0.1049059E+02-0.132E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.6987902E-04 (-0.4037843E-02) number of electron 1119.9999999 magnetization augmentation part 70.0380839 magnetization free energy = -0.135031631101E+04 energy without entropy= -0.135031631101E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.8968003E-04 (-0.1044556E-03) number of electron 1119.9999999 magnetization augmentation part 70.0380773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9948 0.9948 free energy = -0.135031640069E+04 energy without entropy= -0.135031640069E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.4990856E-05 (-0.2407744E-05) number of electron 1119.9999999 magnetization augmentation part 70.0380773 magnetization free energy = -0.135031639570E+04 energy without entropy= -0.135031639570E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5086 2 -39.5086 3 -38.0447 4 -38.0447 5 -39.1850 6 -39.1850 7 -37.6728 8 -37.6728 9 -37.9923 10 -37.9923 11 -37.2409 12 -37.2409 13 -37.0023 14 -37.0023 15 -38.5106 16 -38.5106 17 -41.7633 18 -43.8138 19 -43.3634 20 -41.9104 21 -42.3254 22 -42.3254 23 -41.1443 24 -41.1443 25 -42.1580 26 -42.1580 27 -41.1112 28 -41.1112 29 -40.9371 30 -40.9371 31 -42.6335 32 -42.6335 33 -98.1757 34 -98.1757 35 -97.3246 36 -97.3246 37 -96.4858 38 -96.4858 39 -98.9287 40 -98.9287 41 -98.2786 42 -98.2786 43 -96.3338 44 -96.3338 45 -96.9198 46 -96.9198 47 -98.1460 48 -98.1460 49 -97.1212 50 -97.1212 51 -96.3763 52 -96.3763 53 -96.6107 54 -96.6107 55 -95.9697 56 -95.9697 57 -95.9111 58 -95.9111 59 -95.7807 60 -95.7807 61 -94.3956 62 -94.3956 63 -97.2631 64 -97.2631 65 -77.7760 66 -77.7760 67 -76.1922 68 -76.1922 69 -76.4627 70 -76.4627 71 -77.8958 72 -77.8958 73 -77.8639 74 -77.8639 75 -76.7971 76 -76.7971 77 -76.3691 78 -76.3691 79 -78.3539 80 -78.3539 81 -77.6396 82 -77.6396 83 -76.8356 84 -76.8356 85 -76.1248 86 -76.1248 87 -78.4451 88 -78.4451 89 -77.6493 90 -77.6493 91 -76.9804 92 -76.9804 93 -75.6860 94 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2.00000 328 -7.2501 2.00000 329 -7.2034 2.00000 330 -7.2014 2.00000 331 -7.1499 2.00000 332 -7.1339 2.00000 333 -7.1154 2.00000 334 -7.0813 2.00000 335 -7.0402 2.00000 336 -7.0383 2.00000 337 -7.0301 2.00000 338 -6.9805 2.00000 339 -6.9687 2.00000 340 -6.9053 2.00000 341 -6.9017 2.00000 342 -6.8965 2.00000 343 -6.8690 2.00000 344 -6.8428 2.00000 345 -6.7923 2.00000 346 -6.7682 2.00000 347 -6.7230 2.00000 348 -6.7140 2.00000 349 -6.7037 2.00000 350 -6.6879 2.00000 351 -6.6799 2.00000 352 -6.6464 2.00000 353 -6.5916 2.00000 354 -6.5333 2.00000 355 -6.5152 2.00000 356 -6.4746 2.00000 357 -6.4429 2.00000 358 -6.4424 2.00000 359 -6.4203 2.00000 360 -6.4197 2.00000 361 -6.4149 2.00000 362 -6.4030 2.00000 363 -6.3733 2.00000 364 -6.3574 2.00000 365 -6.3468 2.00000 366 -6.2904 2.00000 367 -6.2773 2.00000 368 -6.2566 2.00000 369 -6.2468 2.00000 370 -6.1828 2.00000 371 -6.1791 2.00000 372 -6.1551 2.00000 373 -6.1478 2.00000 374 -6.1230 2.00000 375 -6.0841 2.00000 376 -6.0760 2.00000 377 -6.0707 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0.006503 -0.001678 9.28978 15.96255 14.56916 -0.001383 0.003592 0.001150 2.42118 3.80435 14.56916 0.001383 -0.003592 0.001150 9.50151 6.78832 6.85174 0.005322 -0.004544 0.006613 2.20944 12.97858 6.85174 -0.005322 0.004544 0.006613 10.68060 16.69014 14.76688 0.019366 0.000596 0.010376 1.03035 3.07676 14.76688 -0.019366 -0.000596 0.010376 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.042962 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2122354302 eV energy without entropy= -1372.2122354302 energy(sigma->0) = -1372.21223543 d Force = 0.3900802E-03[ 0.333E-03, 0.447E-03] d Energy = 0.3900452E-03 0.350E-07 d Force =-0.3942746E+01[-0.394E+01,-0.394E+01] d Ewald =-0.3942746E+01 0.103E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000390 1 .order -0.000390 -0.000447 -0.000333 (g-gl).g = 0.364E-02 g.g = 0.353E-02 gl.gl = 0.232E-02 g(Force) = 0.353E-02 g(Stress)= 0.000E+00 ortho = 0.996E-04 gamma = 1.57015 trial = 0.12151 opt step = 0.47372 (harmonic = 0.47372) maximal distance =0.00214784 next E = -1372.212718 (d E = -0.00087) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.8202365E-03 (-0.3382381E-01) number of electron 1120.0000000 magnetization augmentation part 70.0385359 magnetization free energy = -0.135031558045E+04 energy without entropy= -0.135031558045E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.6967449E-03 (-0.8404802E-03) number of electron 1120.0000000 magnetization augmentation part 70.0385130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9902 0.9902 free energy = -0.135031627719E+04 energy without entropy= -0.135031627719E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4478892E-04 (-0.2404110E-04) number of electron 1120.0000000 magnetization augmentation part 70.0385102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2988 1.0528 1.5449 free energy = -0.135031623241E+04 energy without entropy= -0.135031623241E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.9808820E-05 (-0.1252158E-04) number of electron 1120.0000000 magnetization augmentation part 70.0385288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3375 2.0679 0.9723 0.9723 free energy = -0.135031622260E+04 energy without entropy= -0.135031622260E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.5861511E-07 (-0.1814397E-05) number of electron 1120.0000000 magnetization augmentation part 70.0385288 magnetization free energy = -0.135031622266E+04 energy without entropy= -0.135031622266E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5070 2 -39.5070 3 -38.0427 4 -38.0427 5 -39.1852 6 -39.1852 7 -37.6718 8 -37.6718 9 -37.9898 10 -37.9898 11 -37.2407 12 -37.2407 13 -37.0041 14 -37.0041 15 -38.5083 16 -38.5083 17 -41.7577 18 -43.8122 19 -43.3656 20 -41.9093 21 -42.3241 22 -42.3241 23 -41.1455 24 -41.1455 25 -42.1544 26 -42.1544 27 -41.1097 28 -41.1097 29 -40.9393 30 -40.9393 31 -42.6296 32 -42.6296 33 -98.1729 34 -98.1729 35 -97.3223 36 -97.3223 37 -96.4883 38 -96.4883 39 -98.9260 40 -98.9260 41 -98.2766 42 -98.2766 43 -96.3355 44 -96.3355 45 -96.9204 46 -96.9204 47 -98.1432 48 -98.1432 49 -97.1210 50 -97.1210 51 -96.3749 52 -96.3749 53 -96.6103 54 -96.6103 55 -95.9687 56 -95.9687 57 -95.9086 58 -95.9086 59 -95.7805 60 -95.7805 61 -94.3977 62 -94.3977 63 -97.2619 64 -97.2619 65 -77.7689 66 -77.7689 67 -76.1908 68 -76.1908 69 -76.4624 70 -76.4624 71 -77.8911 72 -77.8911 73 -77.8620 74 -77.8620 75 -76.7960 76 -76.7960 77 -76.3681 78 -76.3681 79 -78.3558 80 -78.3558 81 -77.6375 82 -77.6375 83 -76.8328 84 -76.8328 85 -76.1262 86 -76.1262 87 -78.4389 88 -78.4389 89 -77.6435 90 -77.6435 91 -76.9753 92 -76.9753 93 -75.6952 94 -75.6952 95 -78.6953 96 -78.6953 97 -78.1313 98 -78.1313 99 -75.6932 100 -75.6932 101 -76.6892 102 -76.6892 103 -77.6698 104 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10.68120 16.69089 14.76744 0.002236 0.001718 0.001582 1.02975 3.07601 14.76744 -0.002236 -0.001718 0.001582 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.034916 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2127396685 eV energy without entropy= -1372.2127396685 energy(sigma->0) = -1372.21273967 d Force = 0.4991677E-03[ 0.340E-04, 0.964E-03] d Energy = 0.5042383E-03-0.507E-05 d Force =-0.1142576E+02[-0.114E+02,-0.114E+02] d Ewald =-0.1142576E+02 0.783E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.3278644E-04 (-0.2883078E-02) number of electron 1120.0000000 magnetization augmentation part 70.0381414 magnetization free energy = -0.135031618981E+04 energy without entropy= -0.135031618981E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.6625868E-04 (-0.7528443E-04) number of electron 1120.0000000 magnetization augmentation part 70.0384658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9922 0.9922 free energy = -0.135031625607E+04 energy without entropy= -0.135031625607E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3735840E-05 (-0.1709784E-05) number of electron 1120.0000000 magnetization augmentation part 70.0384658 magnetization free energy = -0.135031625233E+04 energy without entropy= -0.135031625233E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5065 2 -39.5065 3 -38.0426 4 -38.0426 5 -39.1847 6 -39.1847 7 -37.6718 8 -37.6718 9 -37.9895 10 -37.9895 11 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-------------------------------------------------------------------------------------- Alpha Z 1252.45686 1252.45686 1252.45686 Ewald 291692.10191295521.97523************ -362.29933 0.00000 0.00000 Hartree311409.36771313777.23508************ -287.67203 -0.00000 -0.00000 E(xc) -5019.75136 -5013.16230 -5022.49942 -1.33271 0.00000 0.00000 Local ************************600691.69322 639.42733 -0.00000 -0.00000 n-local -1370.72822 -1358.25628 -1379.29860 3.61122 0.00000 -0.00000 augment 325.98198 308.48737 328.91783 -0.25137 -0.00000 -0.00000 Kinetic 20576.25358 20265.18301 20629.43811 5.43479 -0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -24.81375 -24.28525 -22.81488 -0.60520 0.00000 -0.00000 ------------------------------------------------------------------------------------- Total -1.90824 -4.08528 -6.68110 -3.68729 0.00000 0.00000 in kB -0.55440 -1.18689 -1.94105 -1.07126 0.00000 0.00000 external pressure = -1.23 kB Pullay stress = 0.00 kB VOLUME and 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8.34367 1.40225 9.34467 0.007302 0.006329 -0.009604 8.14748 1.46337 19.57940 -0.000599 -0.011773 0.001019 3.56347 18.30353 19.57940 0.000599 0.011773 0.001019 2.40587 8.44134 17.20806 0.014991 -0.002739 -0.008930 9.30508 11.32556 17.20806 -0.014991 0.002739 -0.008930 9.25081 11.42521 11.38153 0.008632 0.013401 0.007580 2.46014 8.34169 11.38153 -0.008632 -0.013401 0.007580 6.86352 16.37147 11.81851 -0.000340 0.002586 -0.000672 4.84744 3.39543 11.81851 0.000340 -0.002586 -0.000672 4.92114 3.37702 17.25209 0.005809 0.005216 -0.003127 6.78981 16.38987 17.25209 -0.005809 -0.005216 -0.003127 6.01534 6.48523 19.67539 -0.003304 0.010799 0.006268 5.69561 13.28167 19.67539 0.003304 -0.010799 0.006268 5.87794 13.36061 9.14871 0.001326 -0.004093 0.017500 5.83301 6.40628 9.14871 -0.001326 0.004093 0.017500 2.03108 16.28517 9.20905 0.007152 -0.004516 -0.017713 9.67987 3.48173 9.20905 -0.007152 0.004516 -0.017713 9.51504 3.44983 19.46692 -0.001895 0.012806 -0.006292 2.19591 16.31706 19.46692 0.001895 -0.012806 -0.006292 0.88931 6.52073 17.06363 -0.003562 0.005036 -0.004898 10.82165 13.24617 17.06363 0.003562 -0.005036 -0.004898 10.84452 13.24791 11.60774 -0.006672 -0.007807 -0.000033 0.86644 6.51898 11.60774 0.006672 0.007807 -0.000033 3.77887 19.06822 6.14996 -0.012429 -0.000465 -0.009334 7.93208 0.69867 6.14996 0.012429 0.000465 -0.009334 3.10158 9.11200 14.43854 -0.003201 -0.001221 0.005552 8.60938 10.65490 14.43854 0.003201 0.001221 0.005552 7.71989 9.33829 6.35152 0.002624 -0.001479 -0.001315 3.99106 10.42861 6.35152 -0.002624 0.001479 -0.001315 8.96979 19.25814 14.57064 0.006595 0.006686 -0.004930 2.74117 0.50876 14.57064 -0.006595 -0.006686 -0.004930 8.09282 15.35938 9.23245 0.001932 0.006385 -0.002941 3.61813 4.40752 9.23245 -0.001932 -0.006385 -0.002941 4.01119 4.21017 19.94888 -0.006346 -0.000817 0.002421 7.69976 15.55673 19.94888 0.006346 0.000817 0.002421 7.04477 5.41370 17.25275 -0.001707 -0.000316 0.002433 4.66618 14.35320 17.25275 0.001707 0.000316 0.002433 4.97849 14.08711 11.71176 0.002764 0.003679 0.001418 6.73246 5.67978 11.71176 -0.002764 -0.003679 0.001418 3.63472 19.21093 12.33343 -0.000076 -0.003839 0.002832 8.07623 0.55596 12.33343 0.000076 0.003839 0.002832 8.17307 0.70350 16.80112 -0.003703 -0.001199 0.001796 3.53788 19.06340 16.80112 0.003703 0.001199 0.001796 2.74384 9.07133 20.27284 0.002308 0.000711 -0.011255 8.96711 10.69556 20.27284 -0.002308 -0.000711 -0.011255 9.18829 10.54313 8.64488 0.000033 0.003707 -0.002624 2.52267 9.22377 8.64488 -0.000033 -0.003707 -0.002624 8.29217 19.17086 8.88642 -0.002349 -0.000740 -0.003313 3.41878 0.59604 8.88642 0.002349 0.000740 -0.003313 3.06607 0.87444 20.30760 -0.002201 0.004703 0.001225 8.64488 18.89246 20.30760 0.002201 -0.004703 0.001225 7.30079 9.27818 16.72043 -0.002273 -0.001757 -0.000888 4.41016 10.48872 16.72043 0.002273 0.001757 -0.000888 4.30317 10.32984 12.30571 0.004451 0.001255 -0.007154 7.40778 9.43705 12.30571 -0.004451 -0.001255 -0.007154 5.22067 16.01322 9.42987 0.003790 -0.000652 -0.002796 6.49028 3.75368 9.42987 -0.003790 0.000652 -0.002796 6.67164 3.67970 19.79252 0.004801 0.003915 0.000935 5.03931 16.08720 19.79252 -0.004801 -0.003915 0.000935 4.16361 6.03782 17.53986 -0.000171 -0.002536 0.010175 7.54735 13.72908 17.53986 0.000171 0.002536 0.010175 7.84549 13.74106 11.56822 0.003429 -0.001084 0.002988 3.86546 6.02584 11.56822 -0.003429 0.001084 0.002988 8.51638 6.82981 6.76556 0.001510 -0.001801 -0.001867 3.19457 12.93709 6.76556 -0.001510 0.001801 -0.001867 9.80236 16.76839 14.30720 0.009770 0.004073 0.006631 1.90859 2.99851 14.30720 -0.009770 -0.004073 0.006631 3.99417 18.09827 6.22458 0.004531 0.003265 -0.003752 7.71678 1.66863 6.22458 -0.004531 -0.003265 -0.003752 3.15869 8.12695 14.44576 -0.005863 0.000325 0.001646 8.55226 11.63995 14.44576 0.005863 -0.000325 0.001646 4.60325 19.54970 6.36043 0.007415 0.005657 -0.015439 7.10770 0.21720 6.36043 -0.007415 -0.005657 -0.015439 3.54975 9.39223 15.27377 -0.006329 -0.001905 -0.001190 8.16120 10.37466 15.27377 0.006329 0.001905 -0.001190 7.95850 8.35948 6.40744 -0.001615 -0.004739 0.005355 3.75245 11.40742 6.40744 0.001615 0.004739 0.005355 9.22060 18.28421 14.50068 -0.002640 0.002619 0.000464 2.49036 1.48269 14.50068 0.002640 -0.002619 0.000464 8.34675 9.76201 6.98627 -0.000830 0.002028 0.006477 3.36420 10.00489 6.98627 0.000830 -0.002028 0.006477 9.42801 19.58538 15.38535 0.004480 0.000031 -0.004759 2.28294 0.18152 15.38535 -0.004480 -0.000031 -0.004759 8.72825 14.68784 8.88208 0.003666 0.004312 -0.001095 2.98270 5.07906 8.88208 -0.003666 -0.004312 -0.001095 3.32960 4.90833 20.27853 0.001006 -0.007317 -0.001153 8.38136 14.85857 20.27853 -0.001006 0.007317 -0.001153 7.73001 4.77615 16.90046 -0.004351 -0.001157 -0.004005 3.98094 14.99074 16.90046 0.004351 0.001157 -0.004005 4.34132 14.82397 12.00112 0.006338 -0.005754 -0.002476 7.36964 4.94293 12.00112 -0.006338 0.005754 -0.002476 8.03322 16.05368 8.51912 0.002229 0.004495 0.000278 3.67773 3.71322 8.51912 -0.002229 -0.004495 0.000278 4.51889 3.94121 20.73393 0.002907 -0.002212 0.000379 7.19207 15.82569 20.73393 -0.002907 0.002212 0.000379 6.85565 6.03996 16.51948 -0.005795 0.002057 -0.004220 4.85530 13.72694 16.51948 0.005795 -0.002057 -0.004220 5.12273 13.55143 12.54167 -0.000736 0.000434 0.000172 6.58822 6.21547 12.54167 0.000736 -0.000434 0.000172 3.41139 18.25735 12.47197 0.000354 0.004771 0.001102 8.29956 1.50955 12.47197 -0.000354 -0.004771 0.001102 9.07245 0.87263 17.20458 0.001654 -0.000324 0.001615 2.63851 18.89427 17.20458 -0.001654 0.000324 0.001615 2.30863 8.17932 20.33283 0.008123 0.007353 0.000741 9.40232 11.58758 20.33283 -0.008123 -0.007353 0.000741 10.08877 10.70918 9.01212 0.001518 0.000572 -0.001164 1.62218 9.05771 9.01212 -0.001518 -0.000572 -0.001164 4.07596 19.54234 13.16100 -0.004028 -0.001589 0.000323 7.63500 0.22455 13.16100 0.004028 0.001589 0.000323 7.94612 1.61600 16.50295 0.010222 -0.001481 0.004185 3.76483 18.15089 16.50295 -0.010222 0.001481 0.004185 3.58616 8.93690 20.78039 -0.008077 -0.003482 -0.001714 8.12479 10.83000 20.78039 0.008077 0.003482 -0.001714 8.94407 11.44961 8.33590 0.002203 -0.003525 -0.004375 2.76688 8.31729 8.33590 -0.002203 0.003525 -0.004375 7.41452 18.87060 9.20960 -0.002686 0.000648 0.001134 4.29643 0.89630 9.20960 0.002686 -0.000648 0.001134 3.67002 1.63132 20.21547 0.001097 0.004007 -0.003097 8.04093 18.13558 20.21547 -0.001097 -0.004007 -0.003097 6.43325 8.95659 17.07235 0.002544 0.000816 0.000168 5.27771 10.81031 17.07235 -0.002544 -0.000816 0.000168 4.68405 11.13490 12.71942 -0.009273 -0.007610 -0.002429 7.02690 8.63200 12.71942 0.009273 0.007610 -0.002429 8.54254 18.48653 8.21939 -0.001124 0.000871 -0.003979 3.16842 1.28037 8.21939 0.001124 -0.000871 -0.003979 2.21867 1.21124 20.73519 0.004696 0.004834 0.000189 9.49228 18.55566 20.73519 -0.004696 -0.004834 0.000189 7.70225 8.50958 16.26657 0.002392 0.000950 -0.001889 4.00871 11.25732 16.26657 -0.002392 -0.000950 -0.001889 3.87662 9.84334 13.06446 0.007241 0.007439 -0.001089 7.83433 9.92356 13.06446 -0.007241 -0.007439 -0.001089 4.88534 16.05264 8.50438 -0.005809 -0.001542 0.001398 6.82562 3.71426 8.50438 0.005809 0.001542 0.001398 7.30303 4.07658 20.41382 0.010631 -0.000293 -0.008103 4.40793 15.69031 20.41382 -0.010631 0.000293 -0.008103 3.92565 6.03681 16.58764 -0.003409 0.002534 -0.005754 7.78530 13.73009 16.58764 0.003409 -0.002534 -0.005754 7.91041 13.84014 12.55982 0.000556 -0.002082 -0.002718 3.80054 5.92676 12.55982 -0.000556 0.002082 -0.002718 5.15947 16.92814 9.79154 -0.002583 0.007860 0.005763 6.55148 2.83876 9.79154 0.002583 -0.007860 0.005763 7.09131 2.78871 19.59251 -0.004644 -0.005635 0.001052 4.61964 16.97819 19.59251 0.004644 0.005635 0.001052 4.25510 6.98901 17.81998 -0.003829 -0.000418 -0.001596 7.45586 12.77789 17.81998 0.003829 0.000418 -0.001596 8.25428 12.85955 11.37847 -0.002215 -0.001937 0.001899 3.45668 6.90734 11.37847 0.002215 0.001937 0.001899 8.21580 5.92872 6.48502 -0.000694 -0.000503 0.000049 3.49515 13.83817 6.48502 0.000694 0.000503 0.000049 9.28983 15.96409 14.56974 0.000250 0.003738 0.000870 2.42112 3.80280 14.56974 -0.000250 -0.003738 0.000870 9.50151 6.78805 6.85265 -0.000041 -0.001704 0.006852 2.20944 12.97885 6.85265 0.000041 0.001704 0.006852 10.68137 16.69110 14.76759 -0.000400 0.001628 0.000237 1.02958 3.07580 14.76759 0.000400 -0.001628 0.000237 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.038555 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2130387996 eV energy without entropy= -1372.2130387996 energy(sigma->0) = -1372.21303880 d Force = 0.2952816E-03[ 0.252E-03, 0.339E-03] d Energy = 0.2991311E-03-0.385E-05 d Force =-0.2333674E+01[-0.233E+01,-0.233E+01] d Ewald =-0.2333675E+01 0.388E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000299 1 .order -0.000295 -0.000339 -0.000252 (g-gl).g = 0.166E-02 g.g = 0.172E-02 gl.gl = 0.353E-02 g(Force) = 0.172E-02 g(Stress)= 0.000E+00 ortho = 0.966E-04 gamma = 0.47045 trial = 0.19195 opt step = 0.74347 (harmonic = 0.74347) maximal distance =0.00177722 next E = -1372.213396 (d E = -0.00066) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.8865499E-03 (-0.2368996E-01) number of electron 1120.0000000 magnetization augmentation part 70.0373423 magnetization free energy = -0.135031536952E+04 energy without entropy= -0.135031536952E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.5238944E-03 (-0.6057073E-03) number of electron 1120.0000000 magnetization augmentation part 70.0382958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0100 1.0100 free energy = -0.135031589341E+04 energy without entropy= -0.135031589341E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3717006E-04 (-0.1550197E-04) number of electron 1120.0000000 magnetization augmentation part 70.0379880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4832 1.0543 1.9120 free energy = -0.135031585624E+04 energy without entropy= -0.135031585624E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.5479378E-05 (-0.9872314E-05) number of electron 1120.0000000 magnetization augmentation part 70.0379880 magnetization free energy = -0.135031585076E+04 energy without entropy= -0.135031585076E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5054 2 -39.5054 3 -38.0434 4 -38.0434 5 -39.1827 6 -39.1827 7 -37.6725 8 -37.6725 9 -37.9902 10 -37.9902 11 -37.2422 12 -37.2422 13 -37.0059 14 -37.0059 15 -38.5083 16 -38.5083 17 -41.7597 18 -43.8068 19 -43.3595 20 -41.9094 21 -42.3247 22 -42.3247 23 -41.1482 24 -41.1482 25 -42.1555 26 -42.1555 27 -41.1112 28 -41.1112 29 -40.9411 30 -40.9411 31 -42.6292 32 -42.6292 33 -98.1752 34 -98.1752 35 -97.3245 36 -97.3245 37 -96.4891 38 -96.4891 39 -98.9247 40 -98.9247 41 -98.2754 42 -98.2754 43 -96.3423 44 -96.3423 45 -96.9229 46 -96.9229 47 -98.1388 48 -98.1388 49 -97.1199 50 -97.1199 51 -96.3758 52 -96.3758 53 -96.6089 54 -96.6089 55 -95.9698 56 -95.9698 57 -95.9076 58 -95.9076 59 -95.7824 60 -95.7824 61 -94.3984 62 -94.3984 63 -97.2604 64 -97.2604 65 -77.7718 66 -77.7718 67 -76.1976 68 -76.1976 69 -76.4603 70 -76.4603 71 -77.8888 72 -77.8888 73 -77.8638 74 -77.8638 75 -76.8004 76 -76.8004 77 -76.3747 78 -76.3747 79 -78.3545 80 -78.3545 81 -77.6388 82 -77.6388 83 -76.8332 84 -76.8332 85 -76.1267 86 -76.1267 87 -78.4378 88 -78.4378 89 -77.6467 90 -77.6467 91 -76.9776 92 -76.9776 93 -75.6908 94 -75.6908 95 -78.6903 96 -78.6903 97 -78.1201 98 -78.1201 99 -75.6890 100 -75.6890 101 -76.6908 102 -76.6908 103 -77.6673 104 -77.6673 105 -77.8750 106 -77.8750 107 -76.2019 108 -76.2019 109 -76.5196 110 -76.5196 111 -77.8459 112 -77.8459 113 -77.7873 114 -77.7873 115 -76.9179 116 -76.9179 117 -76.2007 118 -76.2007 119 -78.4966 120 -78.4966 121 -77.6651 122 -77.6651 123 -75.7680 124 -75.7680 125 -76.2815 126 -76.2815 127 -77.4759 128 -77.4759 129 -79.6683 130 -79.6683 131 -78.3857 132 -78.3857 133 -79.3323 134 -79.3323 135 -77.6709 136 -77.6709 137 -78.8208 138 -78.8208 139 -77.0972 140 -77.0972 141 -77.5952 142 -77.5952 143 -77.8735 144 -77.8735 145 -77.3134 146 -77.3134 147 -77.5528 148 -77.5528 149 -76.1128 150 -76.1128 151 -79.0598 152 -79.0598 153 -78.3723 154 -78.3723 155 -76.8389 156 -76.8389 157 -77.7857 158 -77.7857 159 -77.8815 160 -77.8815 161 -78.5334 162 -78.5334 163 -77.3706 164 -77.3706 165 -77.2207 166 -77.2207 167 -78.0638 168 -78.0638 169 -78.8768 170 -78.8768 171 -77.6581 172 -77.6581 173 -42.7168 174 -42.7168 175 -41.7594 176 -41.7594 177 -43.3133 178 -43.3133 179 -41.6206 180 -41.6206 181 -42.2254 182 -42.2254 183 -40.6383 184 -40.6383 185 -42.8618 186 -42.8618 187 -41.0576 188 -41.0576 189 -42.3666 190 -42.3666 191 -39.5601 192 -39.5601 193 -40.7888 194 -40.7888 195 -40.8906 196 -40.8906 197 -42.0883 198 -42.0883 199 -41.1744 200 -41.1744 201 -41.3354 202 -41.3354 203 -41.2105 204 -41.2105 205 -40.7784 206 -40.7784 207 -40.7689 208 -40.7689 209 -39.4043 210 -39.4043 211 -42.6295 212 -42.6295 213 -40.6411 214 -40.6411 215 -41.0477 216 -41.0477 217 -39.5195 218 -39.5195 219 -42.4596 220 -42.4596 221 -42.0615 222 -42.0615 223 -40.8659 224 -40.8659 225 -41.1578 226 -41.1578 227 -41.4976 228 -41.4976 229 -41.8111 230 -41.8111 231 -39.7786 232 -39.7786 233 -41.4594 234 -41.4594 235 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-0.008523 0.010834 4.97849 14.08760 11.71224 0.017969 -0.006558 -0.016474 6.73247 5.67930 11.71224 -0.017969 0.006558 -0.016474 3.63458 19.21109 12.33335 -0.000504 -0.007887 0.004486 8.07637 0.55581 12.33335 0.000504 0.007887 0.004486 8.17330 0.70373 16.80159 -0.007006 0.009319 -0.003372 3.53765 19.06316 16.80159 0.007006 -0.009319 -0.003372 2.74411 9.07167 20.27250 -0.020726 -0.017304 -0.011683 8.96684 10.69522 20.27250 0.020726 0.017304 -0.011683 9.18798 10.54311 8.64491 -0.008259 -0.002455 -0.005576 2.52297 9.22378 8.64491 0.008259 0.002455 -0.005576 8.29221 19.17077 8.88643 -0.001224 -0.001083 -0.003731 3.41874 0.59613 8.88643 0.001224 0.001083 -0.003731 3.06647 0.87514 20.30734 0.010209 -0.001283 -0.005132 8.64448 18.89176 20.30734 -0.010209 0.001283 -0.005132 7.30071 9.27850 16.72029 0.008248 -0.004089 -0.005024 4.41025 10.48840 16.72029 -0.008248 0.004089 -0.005024 4.30352 10.33004 12.30544 0.004175 0.004640 0.003038 7.40743 9.43686 12.30544 -0.004175 -0.004640 0.003038 5.22076 16.01302 9.42993 -0.001477 0.018321 -0.003743 6.49019 3.75387 9.42993 0.001477 -0.018321 -0.003743 6.67214 3.67989 19.79239 -0.010846 -0.017180 -0.017924 5.03881 16.08701 19.79239 0.010846 0.017180 -0.017924 4.16277 6.03769 17.53991 0.005761 0.001269 0.018410 7.54818 13.72921 17.53991 -0.005761 -0.001269 0.018410 7.84553 13.74111 11.56788 0.003816 0.000301 0.020653 3.86543 6.02579 11.56788 -0.003816 -0.000301 0.020653 8.51629 6.82973 6.76583 0.008648 -0.007267 -0.002709 3.19467 12.93716 6.76583 -0.008648 0.007267 -0.002709 9.80269 16.76931 14.30766 0.012110 -0.004049 0.009604 1.90826 2.99758 14.30766 -0.012110 0.004049 0.009604 3.99452 18.09850 6.22392 0.004166 0.006481 -0.003742 7.71643 1.66840 6.22392 -0.004166 -0.006481 -0.003742 3.15842 8.12716 14.44512 -0.005514 -0.005205 0.001518 8.55253 11.63974 14.44512 0.005514 0.005205 0.001518 4.60315 19.55069 6.35774 -0.000220 0.000700 -0.017277 7.10781 0.21620 6.35774 0.000220 -0.000700 -0.017277 3.54932 9.39185 15.27409 -0.009093 -0.003892 -0.006976 8.16163 10.37505 15.27409 0.009093 0.003892 -0.006976 7.95869 8.35918 6.40778 -0.006609 0.013556 0.004134 3.75227 11.40772 6.40778 0.006609 -0.013556 0.004134 9.22065 18.28509 14.50071 0.003405 -0.011012 0.000362 2.49030 1.48180 14.50071 -0.003405 0.011012 0.000362 8.34694 9.76193 6.98657 0.001510 0.005297 0.010210 3.36402 10.00497 6.98657 -0.001510 -0.005297 0.010210 9.42820 19.58623 15.38514 0.006505 -0.000517 -0.002458 2.28276 0.18066 15.38514 -0.006505 0.000517 -0.002458 8.72854 14.68869 8.88217 0.005726 0.002374 -0.003001 2.98241 5.07821 8.88217 -0.005726 -0.002374 -0.003001 3.32987 4.90721 20.27900 -0.009314 0.003793 0.002754 8.38108 14.85969 20.27900 0.009314 -0.003793 0.002754 7.72915 4.77629 16.90052 0.005425 -0.009279 -0.008980 3.98180 14.99061 16.90052 -0.005425 0.009279 -0.008980 4.34158 14.82390 12.00109 -0.006444 0.008239 0.005489 7.36937 4.94299 12.00109 0.006444 -0.008239 0.005489 8.03339 16.05455 8.51930 0.002509 0.005493 -0.002393 3.67756 3.71235 8.51930 -0.002509 -0.005493 -0.002393 4.51942 3.94085 20.73376 0.005237 -0.003749 0.004833 7.19153 15.82605 20.73376 -0.005237 0.003749 0.004833 6.85524 6.04009 16.51940 -0.005647 0.002515 -0.005397 4.85572 13.72680 16.51940 0.005647 -0.002515 -0.005397 5.12326 13.55197 12.54176 -0.000949 -0.004158 0.008804 6.58770 6.21493 12.54176 0.000949 0.004158 0.008804 3.41118 18.25756 12.47224 -0.000696 0.004415 -0.001464 8.29978 1.50934 12.47224 0.000696 -0.004415 -0.001464 9.07264 0.87239 17.20538 0.001520 0.000195 -0.000198 2.63831 18.89451 17.20538 -0.001520 -0.000195 -0.000198 2.30875 8.17932 20.33249 0.012101 0.019689 -0.001093 9.40221 11.58758 20.33249 -0.012101 -0.019689 -0.001093 10.08847 10.70918 9.01145 0.009897 0.003175 0.003094 1.62248 9.05772 9.01145 -0.009897 -0.003175 0.003094 4.07564 19.54222 13.16115 -0.003216 0.001242 0.000015 7.63531 0.22467 13.16115 0.003216 -0.001242 0.000015 7.94691 1.61674 16.50357 0.013019 -0.011774 0.007164 3.76404 18.15015 16.50357 -0.013019 0.011774 0.007164 3.58577 8.93677 20.78031 0.007485 -0.002764 0.006259 8.12518 10.83013 20.78031 -0.007485 0.002764 0.006259 8.94321 11.44936 8.33590 0.002578 -0.001118 -0.004440 2.76774 8.31754 8.33590 -0.002578 0.001118 -0.004440 7.41462 18.87076 9.20983 -0.004541 -0.000418 0.000674 4.29633 0.89613 9.20983 0.004541 0.000418 0.000674 3.67027 1.63214 20.21464 -0.002118 0.001904 -0.002101 8.04068 18.13476 20.21464 0.002118 -0.001904 -0.002101 6.43356 8.95656 17.07223 -0.004989 -0.001365 0.001970 5.27739 10.81034 17.07223 0.004989 0.001365 0.001970 4.68426 11.13517 12.71931 -0.009091 -0.008456 -0.005691 7.02670 8.63173 12.71931 0.009091 0.008456 -0.005691 8.54210 18.48666 8.21891 -0.000818 0.002644 -0.002476 3.16885 1.28024 8.21891 0.000818 -0.002644 -0.002476 2.21920 1.21156 20.73470 -0.005481 0.010451 0.007530 9.49175 18.55534 20.73470 0.005481 -0.010451 0.007530 7.70248 8.51000 16.26628 0.000507 0.004882 0.001034 4.00847 11.25689 16.26628 -0.000507 -0.004882 0.001034 3.87711 9.84395 13.06460 0.006294 0.005598 -0.004801 7.83384 9.92295 13.06460 -0.006294 -0.005598 -0.004801 4.88508 16.05254 8.50441 -0.003705 -0.002816 0.005842 6.82587 3.71436 8.50441 0.003705 0.002816 0.005842 7.30434 4.07626 20.41248 0.025932 0.007889 0.006306 4.40661 15.69064 20.41248 -0.025932 -0.007889 0.006306 3.92516 6.03687 16.58782 -0.005501 0.001310 -0.014365 7.78579 13.73003 16.58782 0.005501 -0.001310 -0.014365 7.91066 13.84028 12.55989 -0.000113 -0.003292 -0.017974 3.80029 5.92662 12.55989 0.000113 0.003292 -0.017974 5.15934 16.92839 9.79151 -0.000356 -0.007994 0.001340 6.55161 2.83851 9.79151 0.000356 0.007994 0.001340 7.09071 2.78817 19.59211 -0.008335 0.005284 0.004690 4.62024 16.97872 19.59211 0.008335 -0.005284 0.004690 4.25454 6.98894 17.81991 -0.004470 -0.004067 -0.001561 7.45641 12.77796 17.81991 0.004470 0.004067 -0.001561 8.25414 12.85947 11.37834 -0.001714 -0.002135 0.001513 3.45681 6.90743 11.37834 0.001714 0.002135 0.001513 8.21616 5.92847 6.48497 -0.001726 0.003964 0.001180 3.49480 13.83843 6.48497 0.001726 -0.003964 0.001180 9.28984 15.96505 14.57010 0.004562 0.007667 -0.000465 2.42112 3.80184 14.57010 -0.004562 -0.007667 -0.000465 9.50155 6.78784 6.85333 -0.005747 0.000455 0.006587 2.20941 12.97906 6.85333 0.005747 -0.000455 0.006587 10.68187 16.69170 14.76804 -0.007397 0.001620 -0.002965 1.02908 3.07520 14.76804 0.007397 -0.001620 -0.002965 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.053055 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2134101383 eV energy without entropy= -1372.2134101383 energy(sigma->0) = -1372.21341014 d Force = 0.3204377E-03[-0.818E-04, 0.723E-03] d Energy = 0.3713387E-03-0.509E-04 d Force =-0.6705307E+01[-0.671E+01,-0.671E+01] d Ewald =-0.6705308E+01 0.901E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5066011E-04 (-0.2590790E-02) number of electron 1120.0000000 magnetization augmentation part 70.0376481 magnetization free energy = -0.135031590690E+04 energy without entropy= -0.135031590690E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5810258E-04 (-0.6702377E-04) number of electron 1120.0000000 magnetization augmentation part 70.0379239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9046 0.9046 free energy = -0.135031596501E+04 energy without entropy= -0.135031596501E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.2412940E-05 (-0.1342891E-05) number of electron 1120.0000000 magnetization augmentation part 70.0379239 magnetization free energy = -0.135031596259E+04 energy without entropy= -0.135031596259E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5053 2 -39.5053 3 -38.0436 4 -38.0436 5 -39.1822 6 -39.1822 7 -37.6724 8 -37.6724 9 -37.9904 10 -37.9904 11 -37.2424 12 -37.2424 13 -37.0063 14 -37.0063 15 -38.5084 16 -38.5084 17 -41.7602 18 -43.8066 19 -43.3590 20 -41.9093 21 -42.3249 22 -42.3249 23 -41.1486 24 -41.1486 25 -42.1555 26 -42.1555 27 -41.1115 28 -41.1115 29 -40.9414 30 -40.9414 31 -42.6293 32 -42.6293 33 -98.1755 34 -98.1755 35 -97.3245 36 -97.3245 37 -96.4893 38 -96.4893 39 -98.9248 40 -98.9248 41 -98.2751 42 -98.2751 43 -96.3416 44 -96.3416 45 -96.9229 46 -96.9229 47 -98.1393 48 -98.1393 49 -97.1196 50 -97.1196 51 -96.3757 52 -96.3757 53 -96.6090 54 -96.6090 55 -95.9701 56 -95.9701 57 -95.9077 58 -95.9077 59 -95.7827 60 -95.7827 61 -94.3983 62 -94.3983 63 -97.2601 64 -97.2601 65 -77.7719 66 -77.7719 67 -76.1985 68 -76.1985 69 -76.4621 70 -76.4621 71 -77.8887 72 -77.8887 73 -77.8635 74 -77.8635 75 -76.7990 76 -76.7990 77 -76.3759 78 -76.3759 79 -78.3541 80 -78.3541 81 -77.6399 82 -77.6399 83 -76.8343 84 -76.8343 85 -76.1257 86 -76.1257 87 -78.4384 88 -78.4384 89 -77.6476 90 -77.6476 91 -76.9779 92 -76.9779 93 -75.6910 94 -75.6910 95 -78.6908 96 -78.6908 97 -78.1193 98 -78.1193 99 -75.6926 100 -75.6926 101 -76.6899 102 -76.6899 103 -77.6659 104 -77.6659 105 -77.8742 106 -77.8742 107 -76.2023 108 -76.2023 109 -76.5196 110 -76.5196 111 -77.8464 112 -77.8464 113 -77.7870 114 -77.7870 115 -76.9190 116 -76.9190 117 -76.2010 118 -76.2010 119 -78.4961 120 -78.4961 121 -77.6653 122 -77.6653 123 -75.7670 124 -75.7670 125 -76.2812 126 -76.2812 127 -77.4751 128 -77.4751 129 -79.6687 130 -79.6687 131 -78.3859 132 -78.3859 133 -79.3313 134 -79.3313 135 -77.6721 136 -77.6721 137 -78.8209 138 -78.8209 139 -77.0986 140 -77.0986 141 -77.5954 142 -77.5954 143 -77.8736 144 -77.8736 145 -77.3137 146 -77.3137 147 -77.5518 148 -77.5518 149 -76.1147 150 -76.1147 151 -79.0604 152 -79.0604 153 -78.3719 154 -78.3719 155 -76.8390 156 -76.8390 157 -77.7858 158 -77.7858 159 -77.8827 160 -77.8827 161 -78.5338 162 -78.5338 163 -77.3704 164 -77.3704 165 -77.2210 166 -77.2210 167 -78.0637 168 -78.0637 169 -78.8770 170 -78.8770 171 -77.6577 172 -77.6577 173 -42.7163 174 -42.7163 175 -41.7594 176 -41.7594 177 -43.3120 178 -43.3120 179 -41.6217 180 -41.6217 181 -42.2256 182 -42.2256 183 -40.6379 184 -40.6379 185 -42.8605 186 -42.8605 187 -41.0583 188 -41.0583 189 -42.3663 190 -42.3663 191 -39.5613 192 -39.5613 193 -40.7884 194 -40.7884 195 -40.8915 196 -40.8915 197 -42.0889 198 -42.0889 199 -41.1751 200 -41.1751 201 -41.3352 202 -41.3352 203 -41.2107 204 -41.2107 205 -40.7793 206 -40.7793 207 -40.7687 208 -40.7687 209 -39.4069 210 -39.4069 211 -42.6289 212 -42.6289 213 -40.6411 214 -40.6411 215 -41.0483 216 -41.0483 217 -39.5197 218 -39.5197 219 -42.4602 220 -42.4602 221 -42.0614 222 -42.0614 223 -40.8665 224 -40.8665 225 -41.1580 226 -41.1580 227 -41.4993 228 -41.4993 229 -41.8109 230 -41.8109 231 -39.7786 232 -39.7786 233 -41.4600 234 -41.4600 235 -41.0953 236 -41.0953 237 -42.1072 238 -42.1072 239 -41.4634 240 -41.4634 241 -40.9372 242 -40.9372 243 -41.3381 244 -41.3381 245 -41.8782 246 -41.8782 247 -40.1999 248 -40.1999 249 -40.3707 250 -40.3707 251 -41.4562 252 -41.4562 253 -42.3951 254 -42.3951 255 -41.2655 256 -41.2655 257 -42.3833 258 -42.3833 259 -40.9651 260 -40.9651 E-fermi : -1.6327 XC(G=0): -5.0600 alpha+bet : -4.2727 Fermi energy: -1.6327072102 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2237 2.00000 2 -32.2237 2.00000 3 -31.9178 2.00000 4 -31.9178 2.00000 5 -31.2381 2.00000 6 -31.2381 2.00000 7 -30.7608 2.00000 8 -30.7608 2.00000 9 -30.7245 2.00000 10 -30.7245 2.00000 11 -30.4069 2.00000 12 -30.4069 2.00000 13 -29.9665 2.00000 14 -29.9665 2.00000 15 -29.7383 2.00000 16 -29.7383 2.00000 17 -27.3823 2.00000 18 -27.3393 2.00000 19 -26.6885 2.00000 20 -26.6430 2.00000 21 -26.6130 2.00000 22 -26.5706 2.00000 23 -26.5531 2.00000 24 -26.4993 2.00000 25 -25.7597 2.00000 26 -25.6942 2.00000 27 -25.3289 2.00000 28 -25.2556 2.00000 29 -24.8598 2.00000 30 -24.8005 2.00000 31 -24.7148 2.00000 32 -24.6642 2.00000 33 -24.2264 2.00000 34 -24.2027 2.00000 35 -24.0347 2.00000 36 -23.9996 2.00000 37 -23.7789 2.00000 38 -23.6747 2.00000 39 -23.4618 2.00000 40 -23.4598 2.00000 41 -23.3854 2.00000 42 -23.3763 2.00000 43 -23.2657 2.00000 44 -23.2313 2.00000 45 -23.1829 2.00000 46 -23.1820 2.00000 47 -23.1648 2.00000 48 -23.1339 2.00000 49 -23.1150 2.00000 50 -23.0562 2.00000 51 -23.0523 2.00000 52 -23.0494 2.00000 53 -23.0387 2.00000 54 -22.9944 2.00000 55 -22.7761 2.00000 56 -22.7729 2.00000 57 -22.5771 2.00000 58 -22.5559 2.00000 59 -22.5451 2.00000 60 -22.5296 2.00000 61 -22.5230 2.00000 62 -22.5071 2.00000 63 -22.4998 2.00000 64 -22.4943 2.00000 65 -22.4819 2.00000 66 -22.4474 2.00000 67 -22.4435 2.00000 68 -22.4176 2.00000 69 -22.4132 2.00000 70 -22.3769 2.00000 71 -22.3681 2.00000 72 -22.3671 2.00000 73 -22.3644 2.00000 74 -22.3551 2.00000 75 -22.3485 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-0.007736 -0.003207 -0.004622 8.16181 10.37519 15.27415 0.007736 0.003207 -0.004622 7.95871 8.35916 6.40791 -0.006155 0.012256 0.004148 3.75224 11.40774 6.40791 0.006155 -0.012256 0.004148 9.22069 18.28532 14.50072 0.003943 -0.009801 0.000215 2.49026 1.48158 14.50072 -0.003943 0.009801 0.000215 8.34700 9.76193 6.98672 -0.000200 0.003905 0.008473 3.36395 10.00497 6.98672 0.000200 -0.003905 0.008473 9.42829 19.58650 15.38505 0.006895 -0.000055 -0.002091 2.28266 0.18040 15.38505 -0.006895 0.000055 -0.002091 8.72866 14.68897 8.88219 0.005507 0.002631 -0.003145 2.98229 5.07792 8.88219 -0.005507 -0.002631 -0.003145 3.32990 4.90687 20.27916 -0.010712 0.005326 0.002849 8.38105 14.86002 20.27916 0.010712 -0.005326 0.002849 7.72891 4.77628 16.90049 0.004773 -0.008567 -0.008477 3.98204 14.99062 16.90049 -0.004773 0.008567 -0.008477 4.34163 14.82393 12.00111 -0.007258 0.009211 0.005971 7.36932 4.94297 12.00111 0.007258 -0.009211 0.005971 8.03346 16.05485 8.51934 0.002540 0.005349 -0.002702 3.67750 3.71205 8.51934 -0.002540 -0.005349 -0.002702 4.51962 3.94071 20.73373 0.004729 -0.003714 0.004077 7.19133 15.82619 20.73373 -0.004729 0.003714 0.004077 6.85507 6.04015 16.51935 -0.005560 0.001723 -0.004350 4.85588 13.72675 16.51935 0.005560 -0.001723 -0.004350 5.12342 13.55212 12.54184 -0.001096 -0.004068 0.008500 6.58754 6.21478 12.54184 0.001096 0.004068 0.008500 3.41110 18.25765 12.47232 -0.001479 0.002060 -0.001844 8.29985 1.50924 12.47232 0.001479 -0.002060 -0.001844 9.07271 0.87231 17.20563 0.000288 0.000142 -0.000958 2.63824 18.89459 17.20563 -0.000288 -0.000142 -0.000958 2.30885 8.17943 20.33238 0.008907 0.015235 -0.001479 9.40211 11.58747 20.33238 -0.008907 -0.015235 -0.001479 10.08843 10.70919 9.01125 0.008170 0.003135 0.002727 1.62252 9.05770 9.01125 -0.008170 -0.003135 0.002727 4.07552 19.54219 13.16120 -0.002910 0.001872 0.000070 7.63543 0.22471 13.16120 0.002910 -0.001872 0.000070 7.94723 1.61692 16.50381 0.011949 -0.009020 0.006161 3.76372 18.14998 16.50381 -0.011949 0.009020 0.006161 3.58568 8.93671 20.78032 0.006221 -0.001404 0.004808 8.12527 10.83018 20.78032 -0.006221 0.001404 0.004808 8.94296 11.44927 8.33588 0.002521 -0.000020 -0.004558 2.76800 8.31763 8.33588 -0.002521 0.000020 -0.004558 7.41463 18.87081 9.20991 -0.004382 -0.000656 0.000081 4.29632 0.89608 9.20991 0.004382 0.000656 0.000081 3.67034 1.63241 20.21436 -0.001879 0.002497 -0.002154 8.04061 18.13448 20.21436 0.001879 -0.002497 -0.002154 6.43363 8.95654 17.07221 -0.004742 -0.001152 0.001542 5.27732 10.81035 17.07221 0.004742 0.001152 0.001542 4.68427 11.13521 12.71924 -0.007208 -0.005095 -0.005219 7.02668 8.63169 12.71924 0.007208 0.005095 -0.005219 8.54196 18.48671 8.21874 -0.000802 0.002641 -0.002529 3.16899 1.28018 8.21874 0.000802 -0.002641 -0.002529 2.21934 1.21172 20.73458 -0.004611 0.010378 0.007738 9.49161 18.55518 20.73458 0.004611 -0.010378 0.007738 7.70256 8.51017 16.26619 0.000972 0.003544 0.000448 4.00839 11.25673 16.26619 -0.000972 -0.003544 0.000448 3.87730 9.84417 13.06462 0.005370 0.004256 -0.004958 7.83365 9.92272 13.06462 -0.005370 -0.004256 -0.004958 4.88498 16.05249 8.50445 -0.003728 -0.002551 0.005543 6.82597 3.71441 8.50445 0.003728 0.002551 0.005543 7.30490 4.07620 20.41208 0.022442 0.005219 0.002555 4.40605 15.69070 20.41208 -0.022442 -0.005219 0.002555 3.92498 6.03689 16.58779 -0.004354 0.000642 -0.009409 7.78597 13.73001 16.58779 0.004354 -0.000642 -0.009409 7.91074 13.84031 12.55982 0.000147 -0.003105 -0.015587 3.80021 5.92659 12.55982 -0.000147 0.003105 -0.015587 5.15929 16.92842 9.79151 -0.000372 -0.008083 0.001160 6.55166 2.83847 9.79151 0.000372 0.008083 0.001160 7.09048 2.78803 19.59201 -0.007582 0.004601 0.004453 4.62048 16.97887 19.59201 0.007582 -0.004601 0.004453 4.25434 6.98890 17.81987 -0.004357 -0.002776 -0.000534 7.45661 12.77800 17.81987 0.004357 0.002776 -0.000534 8.25409 12.85943 11.37830 -0.001945 -0.001276 0.001681 3.45686 6.90746 11.37830 0.001945 0.001276 0.001681 8.21626 5.92841 6.48496 -0.001987 0.003964 0.001204 3.49469 13.83849 6.48496 0.001987 -0.003964 0.001204 9.28986 15.96540 14.57021 0.004938 0.007063 -0.000156 2.42109 3.80150 14.57021 -0.004938 -0.007063 -0.000156 9.50153 6.78778 6.85358 -0.004904 0.000598 0.006448 2.20943 12.97912 6.85358 0.004904 -0.000598 0.006448 10.68199 16.69189 14.76817 -0.005650 0.001157 -0.001786 1.02896 3.07500 14.76817 0.005650 -0.001157 -0.001786 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.037541 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2136890002 eV energy without entropy= -1372.2136890002 energy(sigma->0) = -1372.21368900 d Force = 0.2636440E-03[ 0.259E-03, 0.268E-03] d Energy = 0.2788619E-03-0.152E-04 d Force =-0.2648025E+01[-0.265E+01,-0.265E+01] d Ewald =-0.2648026E+01 0.613E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000279 1 .order -0.000264 -0.000268 -0.000259 (g-gl).g = 0.267E-02 g.g = 0.262E-02 gl.gl = 0.172E-02 g(Force) = 0.262E-02 g(Stress)= 0.000E+00 ortho =-0.148E-03 gamma = 1.55368 trial = 0.11235 opt step = 0.44938 (harmonic = 3.25312) maximal distance =0.00223120 next E = -1372.217294 (d E = -0.00388) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.3665241E-03 (-0.2292849E-01) number of electron 1119.9999999 magnetization augmentation part 70.0373192 magnetization free energy = -0.135031559848E+04 energy without entropy= -0.135031559848E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4931974E-03 (-0.5582760E-03) number of electron 1119.9999999 magnetization augmentation part 70.0378779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9085 0.9085 free energy = -0.135031609168E+04 energy without entropy= -0.135031609168E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2285125E-04 (-0.1222389E-04) number of electron 1119.9999999 magnetization augmentation part 70.0376948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 1.0781 1.6681 free energy = -0.135031606883E+04 energy without entropy= -0.135031606883E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3847817E-05 (-0.8624743E-05) number of electron 1119.9999999 magnetization augmentation part 70.0376948 magnetization free energy = -0.135031606498E+04 energy without entropy= -0.135031606498E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5057 2 -39.5057 3 -38.0428 4 -38.0428 5 -39.1819 6 -39.1819 7 -37.6709 8 -37.6709 9 -37.9903 10 -37.9903 11 -37.2414 12 -37.2414 13 -37.0064 14 -37.0064 15 -38.5087 16 -38.5087 17 -41.7605 18 -43.8089 19 -43.3595 20 -41.9083 21 -42.3245 22 -42.3245 23 -41.1483 24 -41.1483 25 -42.1548 26 -42.1548 27 -41.1104 28 -41.1104 29 -40.9408 30 -40.9408 31 -42.6306 32 -42.6306 33 -98.1761 34 -98.1761 35 -97.3241 36 -97.3241 37 -96.4890 38 -96.4890 39 -98.9259 40 -98.9259 41 -98.2747 42 -98.2747 43 -96.3432 44 -96.3432 45 -96.9224 46 -96.9224 47 -98.1384 48 -98.1384 49 -97.1194 50 -97.1194 51 -96.3743 52 -96.3743 53 -96.6091 54 -96.6091 55 -95.9695 56 -95.9695 57 -95.9065 58 -95.9065 59 -95.7820 60 -95.7820 61 -94.3980 62 -94.3980 63 -97.2604 64 -97.2604 65 -77.7714 66 -77.7714 67 -76.1988 68 -76.1988 69 -76.4628 70 -76.4628 71 -77.8909 72 -77.8909 73 -77.8641 74 -77.8641 75 -76.7982 76 -76.7982 77 -76.3744 78 -76.3744 79 -78.3512 80 -78.3512 81 -77.6403 82 -77.6403 83 -76.8332 84 -76.8332 85 -76.1253 86 -76.1253 87 -78.4404 88 -78.4404 89 -77.6477 90 -77.6477 91 -76.9781 92 -76.9781 93 -75.6938 94 -75.6938 95 -78.6966 96 -78.6966 97 -78.1189 98 -78.1189 99 -75.6941 100 -75.6941 101 -76.6902 102 -76.6902 103 -77.6636 104 -77.6636 105 -77.8727 106 -77.8727 107 -76.2013 108 -76.2013 109 -76.5182 110 -76.5182 111 -77.8462 112 -77.8462 113 -77.7876 114 -77.7876 115 -76.9178 116 -76.9178 117 -76.2004 118 -76.2004 119 -78.4958 120 -78.4958 121 -77.6653 122 -77.6653 123 -75.7682 124 -75.7682 125 -76.2791 126 -76.2791 127 -77.4741 128 -77.4741 129 -79.6681 130 -79.6681 131 -78.3854 132 -78.3854 133 -79.3325 134 -79.3325 135 -77.6713 136 -77.6713 137 -78.8218 138 -78.8218 139 -77.0987 140 -77.0987 141 -77.5933 142 -77.5933 143 -77.8736 144 -77.8736 145 -77.3122 146 -77.3122 147 -77.5504 148 -77.5504 149 -76.1179 150 -76.1179 151 -79.0619 152 -79.0619 153 -78.3717 154 -78.3717 155 -76.8386 156 -76.8386 157 -77.7841 158 -77.7841 159 -77.8843 160 -77.8843 161 -78.5340 162 -78.5340 163 -77.3715 164 -77.3715 165 -77.2191 166 -77.2191 167 -78.0627 168 -78.0627 169 -78.8777 170 -78.8777 171 -77.6578 172 -77.6578 173 -42.7160 174 -42.7160 175 -41.7588 176 -41.7588 177 -43.3102 178 -43.3102 179 -41.6234 180 -41.6234 181 -42.2276 182 -42.2276 183 -40.6365 184 -40.6365 185 -42.8584 186 -42.8584 187 -41.0583 188 -41.0583 189 -42.3663 190 -42.3663 191 -39.5637 192 -39.5637 193 -40.7858 194 -40.7858 195 -40.8929 196 -40.8929 197 -42.0905 198 -42.0905 199 -41.1749 200 -41.1749 201 -41.3321 202 -41.3321 203 -41.2104 204 -41.2104 205 -40.7807 206 -40.7807 207 -40.7656 208 -40.7656 209 -39.4144 210 -39.4144 211 -42.6298 212 -42.6298 213 -40.6394 214 -40.6394 215 -41.0479 216 -41.0479 217 -39.5216 218 -39.5216 219 -42.4628 220 -42.4628 221 -42.0613 222 -42.0613 223 -40.8657 224 -40.8657 225 -41.1568 226 -41.1568 227 -41.5036 228 -41.5036 229 -41.8104 230 -41.8104 231 -39.7787 232 -39.7787 233 -41.4600 234 -41.4600 235 -41.0979 236 -41.0979 237 -42.1076 238 -42.1076 239 -41.4589 240 -41.4589 241 -40.9318 242 -40.9318 243 -41.3395 244 -41.3395 245 -41.8782 246 -41.8782 247 -40.2025 248 -40.2025 249 -40.3708 250 -40.3708 251 -41.4546 252 -41.4546 253 -42.3959 254 -42.3959 255 -41.2658 256 -41.2658 257 -42.3846 258 -42.3846 259 -40.9668 260 -40.9668 E-fermi : -1.6297 XC(G=0): -5.0551 alpha+bet : -4.2727 Fermi energy: -1.6296567449 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2242 2.00000 2 -32.2242 2.00000 3 -31.9175 2.00000 4 -31.9175 2.00000 5 -31.2385 2.00000 6 -31.2385 2.00000 7 -30.7600 2.00000 8 -30.7600 2.00000 9 -30.7245 2.00000 10 -30.7245 2.00000 11 -30.4054 2.00000 12 -30.4054 2.00000 13 -29.9654 2.00000 14 -29.9654 2.00000 15 -29.7384 2.00000 16 -29.7384 2.00000 17 -27.3836 2.00000 18 -27.3405 2.00000 19 -26.6875 2.00000 20 -26.6420 2.00000 21 -26.6131 2.00000 22 -26.5712 2.00000 23 -26.5532 2.00000 24 -26.5000 2.00000 25 -25.7582 2.00000 26 -25.6928 2.00000 27 -25.3279 2.00000 28 -25.2546 2.00000 29 -24.8603 2.00000 30 -24.8010 2.00000 31 -24.7132 2.00000 32 -24.6625 2.00000 33 -24.2252 2.00000 34 -24.2014 2.00000 35 -24.0353 2.00000 36 -24.0002 2.00000 37 -23.7800 2.00000 38 -23.6761 2.00000 39 -23.4623 2.00000 40 -23.4604 2.00000 41 -23.3864 2.00000 42 -23.3772 2.00000 43 -23.2641 2.00000 44 -23.2295 2.00000 45 -23.1829 2.00000 46 -23.1817 2.00000 47 -23.1649 2.00000 48 -23.1354 2.00000 49 -23.1158 2.00000 50 -23.0577 2.00000 51 -23.0560 2.00000 52 -23.0545 2.00000 53 -23.0392 2.00000 54 -22.9939 2.00000 55 -22.7760 2.00000 56 -22.7727 2.00000 57 -22.5769 2.00000 58 -22.5554 2.00000 59 -22.5448 2.00000 60 -22.5287 2.00000 61 -22.5215 2.00000 62 -22.5079 2.00000 63 -22.5008 2.00000 64 -22.4938 2.00000 65 -22.4821 2.00000 66 -22.4486 2.00000 67 -22.4451 2.00000 68 -22.4167 2.00000 69 -22.4133 2.00000 70 -22.3770 2.00000 71 -22.3672 2.00000 72 -22.3666 2.00000 73 -22.3638 2.00000 74 -22.3552 2.00000 75 -22.3490 2.00000 76 -22.3252 2.00000 77 -22.3096 2.00000 78 -22.2937 2.00000 79 -22.2878 2.00000 80 -22.2833 2.00000 81 -22.2797 2.00000 82 -22.2474 2.00000 83 -22.2471 2.00000 84 -22.2363 2.00000 85 -22.2097 2.00000 86 -22.2065 2.00000 87 -22.0925 2.00000 88 -22.0649 2.00000 89 -22.0634 2.00000 90 -22.0530 2.00000 91 -21.8858 2.00000 92 -21.8853 2.00000 93 -21.8459 2.00000 94 -21.8037 2.00000 95 -21.6598 2.00000 96 -21.6560 2.00000 97 -21.6200 2.00000 98 -21.5629 2.00000 99 -21.5204 2.00000 100 -21.4916 2.00000 101 -21.4856 2.00000 102 -21.4749 2.00000 103 -21.4438 2.00000 104 -21.4184 2.00000 105 -21.1801 2.00000 106 -21.1768 2.00000 107 -21.1126 2.00000 108 -21.0921 2.00000 109 -21.0141 2.00000 110 -20.9635 2.00000 111 -20.9380 2.00000 112 -20.8918 2.00000 113 -20.6953 2.00000 114 -20.6505 2.00000 115 -20.6021 2.00000 116 -20.5924 2.00000 117 -20.5781 2.00000 118 -20.5623 2.00000 119 -20.5550 2.00000 120 -20.5343 2.00000 121 -20.4971 2.00000 122 -20.4474 2.00000 123 -20.4463 2.00000 124 -20.4308 2.00000 125 -16.8996 2.00000 126 -16.8992 2.00000 127 -16.7217 2.00000 128 -16.7211 2.00000 129 -16.3065 2.00000 130 -16.3057 2.00000 131 -15.9962 2.00000 132 -15.9962 2.00000 133 -15.7788 2.00000 134 -15.7785 2.00000 135 -15.6802 2.00000 136 -15.6798 2.00000 137 -15.6612 2.00000 138 -15.6606 2.00000 139 -15.6053 2.00000 140 -15.6049 2.00000 141 -15.5505 2.00000 142 -15.5505 2.00000 143 -15.4543 2.00000 144 -15.4540 2.00000 145 -15.4439 2.00000 146 -15.4439 2.00000 147 -15.4102 2.00000 148 -15.4097 2.00000 149 -15.2496 2.00000 150 -15.2489 2.00000 151 -14.7946 2.00000 152 -14.7939 2.00000 153 -14.7749 2.00000 154 -14.7742 2.00000 155 -14.7499 2.00000 156 -14.7490 2.00000 157 -14.2867 2.00000 158 -14.2860 2.00000 159 -14.2821 2.00000 160 -14.2817 2.00000 161 -14.2598 2.00000 162 -14.2595 2.00000 163 -14.2537 2.00000 164 -14.2529 2.00000 165 -14.2346 2.00000 166 -14.2344 2.00000 167 -14.1920 2.00000 168 -14.1916 2.00000 169 -14.1255 2.00000 170 -14.1254 2.00000 171 -13.9263 2.00000 172 -13.9259 2.00000 173 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-0.004906 -0.003399 4.52021 3.94030 20.73364 0.004242 -0.003906 0.003290 7.19074 15.82660 20.73364 -0.004242 0.003906 0.003290 6.85459 6.04032 16.51918 -0.005239 -0.000383 -0.001309 4.85637 13.72658 16.51918 0.005239 0.000383 -0.001309 5.12390 13.55256 12.54206 -0.001388 -0.004157 0.008000 6.58705 6.21433 12.54206 0.001388 0.004157 0.008000 3.41089 18.25793 12.47255 -0.003857 -0.005360 -0.002746 8.30006 1.50897 12.47255 0.003857 0.005360 -0.002746 9.07292 0.87208 17.20639 -0.003852 -0.000287 -0.003065 2.63803 18.89482 17.20639 0.003852 0.000287 -0.003065 2.30915 8.17975 20.33204 -0.001102 0.000431 -0.002240 9.40180 11.58715 20.33204 0.001102 -0.000431 -0.002240 10.08831 10.70924 9.01067 0.003030 0.002981 0.001367 1.62264 9.05766 9.01067 -0.003030 -0.002981 0.001367 4.07517 19.54210 13.16134 -0.001614 0.003924 0.001201 7.63579 0.22480 13.16134 0.001614 -0.003924 0.001201 7.94820 1.61743 16.50451 0.008737 -0.001894 0.003184 3.76276 18.14947 16.50451 -0.008737 0.001894 0.003184 3.58543 8.93654 20.78035 0.002431 0.002203 0.000968 8.12552 10.83035 20.78035 -0.002431 -0.002203 0.000968 8.94218 11.44901 8.33582 0.002487 0.004209 -0.004830 2.76877 8.31788 8.33582 -0.002487 -0.004209 -0.004830 7.41465 18.87096 9.21014 -0.003584 -0.001235 -0.001479 4.29630 0.89594 9.21014 0.003584 0.001235 -0.001479 3.67054 1.63323 20.21353 -0.001544 0.003786 -0.002180 8.04041 18.13367 20.21353 0.001544 -0.003786 -0.002180 6.43384 8.95650 17.07213 -0.004435 -0.000804 0.000684 5.27711 10.81040 17.07213 0.004435 0.000804 0.000684 4.68432 11.13532 12.71904 -0.001187 0.006050 -0.002702 7.02663 8.63157 12.71904 0.001187 -0.006050 -0.002702 8.54154 18.48688 8.21825 -0.001089 0.002914 -0.002247 3.16941 1.28002 8.21825 0.001089 -0.002914 -0.002247 2.21975 1.21219 20.73424 -0.001325 0.009471 0.007744 9.49120 18.55470 20.73424 0.001325 -0.009471 0.007744 7.70279 8.51065 16.26593 0.002695 -0.000322 -0.001140 4.00816 11.25624 16.26593 -0.002695 0.000322 -0.001140 3.87787 9.84485 13.06467 0.002482 0.000050 -0.004794 7.83308 9.92205 13.06467 -0.002482 -0.000050 -0.004794 4.88468 16.05235 8.50458 -0.003862 -0.001632 0.005137 6.82627 3.71454 8.50458 0.003862 0.001632 0.005137 7.30658 4.07602 20.41091 0.010741 -0.003298 -0.009442 4.40438 15.69088 20.41091 -0.010741 0.003298 -0.009442 3.92443 6.03696 16.58773 -0.000610 -0.001285 0.005967 7.78653 13.72993 16.58773 0.000610 0.001285 0.005967 7.91097 13.84039 12.55960 0.000827 -0.002499 -0.008068 3.79998 5.92650 12.55960 -0.000827 0.002499 -0.008068 5.15916 16.92853 9.79151 -0.000553 -0.008118 0.000824 6.55179 2.83837 9.79151 0.000553 0.008118 0.000824 7.08977 2.78761 19.59171 -0.005592 0.002415 0.003772 4.62118 16.97929 19.59171 0.005592 -0.002415 0.003772 4.25374 6.98876 17.81978 -0.003539 0.001690 0.002759 7.45722 12.77813 17.81978 0.003539 -0.001690 0.002759 8.25394 12.85932 11.37820 -0.002933 0.001602 0.002647 3.45701 6.90758 11.37820 0.002933 -0.001602 0.002647 8.21657 5.92823 6.48492 -0.002877 0.003486 0.001187 3.49438 13.83867 6.48492 0.002877 -0.003486 0.001187 9.28995 15.96644 14.57055 0.006550 0.005742 0.000582 2.42101 3.80046 14.57055 -0.006550 -0.005742 0.000582 9.50147 6.78759 6.85433 -0.002123 0.001073 0.006377 2.20948 12.97931 6.85433 0.002123 -0.001073 0.006377 10.68235 16.69249 14.76855 0.000594 -0.000318 0.002098 1.02861 3.07441 14.76855 -0.000594 0.000318 0.002098 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.028880 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2142911592 eV energy without entropy= -1372.2142911592 energy(sigma->0) = -1372.21429116 d Force = 0.5533161E-03[ 0.330E-03, 0.777E-03] d Energy = 0.6021590E-03-0.488E-04 d Force =-0.7942388E+01[-0.794E+01,-0.794E+01] d Ewald =-0.7942390E+01 0.126E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2775452E-02 (-0.9234499E-01) number of electron 1119.9999998 magnetization augmentation part 70.0366689 magnetization free energy = -0.135031329338E+04 energy without entropy= -0.135031329338E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2044426E-02 (-0.2298663E-02) number of electron 1119.9999998 magnetization augmentation part 70.0378126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9003 0.9003 free energy = -0.135031533780E+04 energy without entropy= -0.135031533780E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1029916E-03 (-0.4935435E-04) number of electron 1119.9999998 magnetization augmentation part 70.0373724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3633 1.0736 1.6531 free energy = -0.135031523481E+04 energy without entropy= -0.135031523481E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2215433E-04 (-0.3935783E-04) number of electron 1119.9999998 magnetization augmentation part 70.0370033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 1.9653 0.9495 0.9495 free energy = -0.135031521266E+04 energy without entropy= -0.135031521266E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.2764864E-07 (-0.7396144E-05) number of electron 1119.9999998 magnetization augmentation part 70.0370033 magnetization free energy = -0.135031521268E+04 energy without entropy= -0.135031521268E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5072 2 -39.5072 3 -38.0405 4 -38.0405 5 -39.1818 6 -39.1818 7 -37.6674 8 -37.6674 9 -37.9902 10 -37.9902 11 -37.2385 12 -37.2385 13 -37.0061 14 -37.0061 15 -38.5095 16 -38.5095 17 -41.7603 18 -43.8146 19 -43.3611 20 -41.9058 21 -42.3236 22 -42.3236 23 -41.1471 24 -41.1471 25 -42.1531 26 -42.1531 27 -41.1075 28 -41.1075 29 -40.9392 30 -40.9392 31 -42.6337 32 -42.6337 33 -98.1768 34 -98.1768 35 -97.3221 36 -97.3221 37 -96.4884 38 -96.4884 39 -98.9286 40 -98.9286 41 -98.2738 42 -98.2738 43 -96.3445 44 -96.3445 45 -96.9206 46 -96.9206 47 -98.1372 48 -98.1372 49 -97.1193 50 -97.1193 51 -96.3709 52 -96.3709 53 -96.6100 54 -96.6100 55 -95.9679 56 -95.9679 57 -95.9040 58 -95.9040 59 -95.7800 60 -95.7800 61 -94.3966 62 -94.3966 63 -97.2615 64 -97.2615 65 -77.7714 66 -77.7714 67 -76.1979 68 -76.1979 69 -76.4669 70 -76.4669 71 -77.8954 72 -77.8954 73 -77.8642 74 -77.8642 75 -76.7922 76 -76.7922 77 -76.3741 78 -76.3741 79 -78.3462 80 -78.3462 81 -77.6423 82 -77.6423 83 -76.8328 84 -76.8328 85 -76.1230 86 -76.1230 87 -78.4457 88 -78.4457 89 -77.6484 90 -77.6484 91 -76.9775 92 -76.9775 93 -75.6966 94 -75.6966 95 -78.7095 96 -78.7095 97 -78.1175 98 -78.1175 99 -75.7026 100 -75.7026 101 -76.6865 102 -76.6865 103 -77.6577 104 -77.6577 105 -77.8682 106 -77.8682 107 -76.1985 108 -76.1985 109 -76.5157 110 -76.5157 111 -77.8470 112 -77.8470 113 -77.7869 114 -77.7869 115 -76.9159 116 -76.9159 117 -76.1981 118 -76.1981 119 -78.4939 120 -78.4939 121 -77.6662 122 -77.6662 123 -75.7668 124 -75.7668 125 -76.2733 126 -76.2733 127 -77.4714 128 -77.4714 129 -79.6691 130 -79.6691 131 -78.3840 132 -78.3840 133 -79.3345 134 -79.3345 135 -77.6704 136 -77.6704 137 -78.8235 138 -78.8235 139 -77.0998 140 -77.0998 141 -77.5887 142 -77.5887 143 -77.8731 144 -77.8731 145 -77.3095 146 -77.3095 147 -77.5451 148 -77.5451 149 -76.1257 150 -76.1257 151 -79.0668 152 -79.0668 153 -78.3707 154 -78.3707 155 -76.8365 156 -76.8365 157 -77.7804 158 -77.7804 159 -77.8890 160 -77.8890 161 -78.5345 162 -78.5345 163 -77.3717 164 -77.3717 165 -77.2152 166 -77.2152 167 -78.0607 168 -78.0607 169 -78.8797 170 -78.8797 171 -77.6571 172 -77.6571 173 -42.7162 174 -42.7162 175 -41.7569 176 -41.7569 177 -43.3070 178 -43.3070 179 -41.6265 180 -41.6265 181 -42.2327 182 -42.2327 183 -40.6328 184 -40.6328 185 -42.8552 186 -42.8552 187 -41.0580 188 -41.0580 189 -42.3662 190 -42.3662 191 -39.5678 192 -39.5678 193 -40.7796 194 -40.7796 195 -40.8953 196 -40.8953 197 -42.0939 198 -42.0939 199 -41.1741 200 -41.1741 201 -41.3257 202 -41.3257 203 -41.2092 204 -41.2092 205 -40.7833 206 -40.7833 207 -40.7586 208 -40.7586 209 -39.4295 210 -39.4295 211 -42.6319 212 -42.6319 213 -40.6359 214 -40.6359 215 -41.0464 216 -41.0464 217 -39.5248 218 -39.5248 219 -42.4689 220 -42.4689 221 -42.0610 222 -42.0610 223 -40.8639 224 -40.8639 225 -41.1538 226 -41.1538 227 -41.5123 228 -41.5123 229 -41.8094 230 -41.8094 231 -39.7781 232 -39.7781 233 -41.4592 234 -41.4592 235 -41.1027 236 -41.1027 237 -42.1082 238 -42.1082 239 -41.4486 240 -41.4486 241 -40.9199 242 -40.9199 243 -41.3423 244 -41.3423 245 -41.8780 246 -41.8780 247 -40.2068 248 -40.2068 249 -40.3707 250 -40.3707 251 -41.4513 252 -41.4513 253 -42.3981 254 -42.3981 255 -41.2654 256 -41.2654 257 -42.3879 258 -42.3879 259 -40.9702 260 -40.9702 E-fermi : -1.6296 XC(G=0): -5.0535 alpha+bet : -4.2727 Fermi energy: -1.6295802649 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2256 2.00000 2 -32.2256 2.00000 3 -31.9175 2.00000 4 -31.9175 2.00000 5 -31.2393 2.00000 6 -31.2393 2.00000 7 -30.7578 2.00000 8 -30.7578 2.00000 9 -30.7243 2.00000 10 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2.00000 110 -20.9582 2.00000 111 -20.9435 2.00000 112 -20.8992 2.00000 113 -20.6927 2.00000 114 -20.6480 2.00000 115 -20.6048 2.00000 116 -20.5931 2.00000 117 -20.5746 2.00000 118 -20.5653 2.00000 119 -20.5535 2.00000 120 -20.5410 2.00000 121 -20.4911 2.00000 122 -20.4493 2.00000 123 -20.4425 2.00000 124 -20.4324 2.00000 125 -16.9003 2.00000 126 -16.9000 2.00000 127 -16.7217 2.00000 128 -16.7211 2.00000 129 -16.3070 2.00000 130 -16.3062 2.00000 131 -15.9927 2.00000 132 -15.9927 2.00000 133 -15.7801 2.00000 134 -15.7798 2.00000 135 -15.6815 2.00000 136 -15.6811 2.00000 137 -15.6587 2.00000 138 -15.6582 2.00000 139 -15.6067 2.00000 140 -15.6063 2.00000 141 -15.5490 2.00000 142 -15.5489 2.00000 143 -15.4543 2.00000 144 -15.4540 2.00000 145 -15.4422 2.00000 146 -15.4421 2.00000 147 -15.4104 2.00000 148 -15.4100 2.00000 149 -15.2497 2.00000 150 -15.2490 2.00000 151 -14.7955 2.00000 152 -14.7948 2.00000 153 -14.7757 2.00000 154 -14.7750 2.00000 155 -14.7508 2.00000 156 -14.7499 2.00000 157 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0.001973 8.54069 18.48721 8.21726 -0.001508 0.003559 -0.001263 3.17026 1.27969 8.21726 0.001508 -0.003559 -0.001263 2.22058 1.21314 20.73355 0.005296 0.008072 0.008087 9.49037 18.55376 20.73355 -0.005296 -0.008072 0.008087 7.70326 8.51163 16.26541 0.006249 -0.008106 -0.004322 4.00770 11.25527 16.26541 -0.006249 0.008106 -0.004322 3.87901 9.84619 13.06478 -0.003304 -0.008287 -0.004292 7.83194 9.92070 13.06478 0.003304 0.008287 -0.004292 4.88408 16.05207 8.50483 -0.004152 0.000178 0.004555 6.82687 3.71482 8.50483 0.004152 -0.000178 0.004555 7.30992 4.07565 20.40855 -0.012479 -0.020798 -0.033686 4.40103 15.69124 20.40855 0.012479 0.020798 -0.033686 3.92332 6.03711 16.58760 0.006458 -0.005136 0.036168 7.78763 13.72978 16.58760 -0.006458 0.005136 0.036168 7.91145 13.84056 12.55916 0.002227 -0.001105 0.007624 3.79950 5.92634 12.55916 -0.002227 0.001105 0.007624 5.15889 16.92875 9.79150 -0.000837 -0.008223 0.000402 6.55206 2.83815 9.79150 0.000837 0.008223 0.000402 7.08836 2.78676 19.59110 -0.001682 -0.001366 0.002297 4.62259 16.98014 19.59110 0.001682 0.001366 0.002297 4.25253 6.98850 17.81959 -0.002421 0.010366 0.009453 7.45842 12.77840 17.81959 0.002421 -0.010366 0.009453 8.25363 12.85909 11.37799 -0.004801 0.007378 0.004704 3.45732 6.90780 11.37799 0.004801 -0.007378 0.004704 8.21720 5.92787 6.48485 -0.004641 0.002535 0.001343 3.49375 13.83902 6.48485 0.004641 -0.002535 0.001343 9.29011 15.96851 14.57123 0.009427 0.003086 0.002031 2.42084 3.79838 14.57123 -0.009427 -0.003086 0.002031 9.50136 6.78721 6.85583 0.003677 0.001939 0.006254 2.20960 12.97969 6.85583 -0.003677 -0.001939 0.006254 10.68306 16.69368 14.76931 0.012710 -0.003253 0.009955 1.02790 3.07321 14.76931 -0.012710 0.003253 0.009955 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.036830 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2144325265 eV energy without entropy= -1372.2144325265 energy(sigma->0) = -1372.21443253 d Force = 0.5103377E-04[-0.557E-03, 0.659E-03] d Energy = 0.1413674E-03-0.903E-04 d Force =-0.1587720E+02[-0.159E+02,-0.159E+02] d Ewald =-0.1587720E+02-0.219E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1736558E-03 (-0.1940723E-01) number of electron 1119.9999998 magnetization augmentation part 70.0376557 magnetization free energy = -0.135031538631E+04 energy without entropy= -0.135031538631E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4243530E-03 (-0.4735294E-03) number of electron 1119.9999998 magnetization augmentation part 70.0372648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8745 0.8745 free energy = -0.135031581067E+04 energy without entropy= -0.135031581067E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2110279E-04 (-0.1007514E-04) number of electron 1119.9999998 magnetization augmentation part 70.0374025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3421 1.1093 1.5749 free energy = -0.135031578956E+04 energy without entropy= -0.135031578956E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3456356E-05 (-0.7367387E-05) number of electron 1119.9999998 magnetization augmentation part 70.0374025 magnetization free energy = -0.135031578611E+04 energy without entropy= -0.135031578611E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5075 2 -39.5075 3 -38.0409 4 -38.0409 5 -39.1820 6 -39.1820 7 -37.6680 8 -37.6680 9 -37.9901 10 -37.9901 11 -37.2390 12 -37.2390 13 -37.0062 14 -37.0062 15 -38.5098 16 -38.5098 17 -41.7602 18 -43.8144 19 -43.3604 20 -41.9064 21 -42.3240 22 -42.3240 23 -41.1471 24 -41.1471 25 -42.1535 26 -42.1535 27 -41.1080 28 -41.1080 29 -40.9398 30 -40.9398 31 -42.6334 32 -42.6334 33 -98.1762 34 -98.1762 35 -97.3222 36 -97.3222 37 -96.4890 38 -96.4890 39 -98.9286 40 -98.9286 41 -98.2739 42 -98.2739 43 -96.3430 44 -96.3430 45 -96.9207 46 -96.9207 47 -98.1382 48 -98.1382 49 -97.1196 50 -97.1196 51 -96.3718 52 -96.3718 53 -96.6099 54 -96.6099 55 -95.9680 56 -95.9680 57 -95.9047 58 -95.9047 59 -95.7802 60 -95.7802 61 -94.3972 62 -94.3972 63 -97.2620 64 -97.2620 65 -77.7718 66 -77.7718 67 -76.1975 68 -76.1975 69 -76.4662 70 -76.4662 71 -77.8936 72 -77.8936 73 -77.8637 74 -77.8637 75 -76.7926 76 -76.7926 77 -76.3757 78 -76.3757 79 -78.3498 80 -78.3498 81 -77.6421 82 -77.6421 83 -76.8337 84 -76.8337 85 -76.1237 86 -76.1237 87 -78.4448 88 -78.4448 89 -77.6484 90 -77.6484 91 -76.9769 92 -76.9769 93 -75.6941 94 -75.6941 95 -78.7051 96 -78.7051 97 -78.1173 98 -78.1173 99 -75.7010 100 -75.7010 101 -76.6857 102 -76.6857 103 -77.6599 104 -77.6599 105 -77.8691 106 -77.8691 107 -76.1993 108 -76.1993 109 -76.5168 110 -76.5168 111 -77.8473 112 -77.8473 113 -77.7863 114 -77.7863 115 -76.9168 116 -76.9168 117 -76.1986 118 -76.1986 119 -78.4948 120 -78.4948 121 -77.6660 122 -77.6660 123 -75.7658 124 -75.7658 125 -76.2749 126 -76.2749 127 -77.4724 128 -77.4724 129 -79.6697 130 -79.6697 131 -78.3842 132 -78.3842 133 -79.3345 134 -79.3345 135 -77.6712 136 -77.6712 137 -78.8230 138 -78.8230 139 -77.0997 140 -77.0997 141 -77.5905 142 -77.5905 143 -77.8729 144 -77.8729 145 -77.3107 146 -77.3107 147 -77.5461 148 -77.5461 149 -76.1236 150 -76.1236 151 -79.0665 152 -79.0665 153 -78.3707 154 -78.3707 155 -76.8361 156 -76.8361 157 -77.7817 158 -77.7817 159 -77.8877 160 -77.8877 161 -78.5344 162 -78.5344 163 -77.3707 164 -77.3707 165 -77.2166 166 -77.2166 167 -78.0616 168 -78.0616 169 -78.8797 170 -78.8797 171 -77.6566 172 -77.6566 173 -42.7164 174 -42.7164 175 -41.7573 176 -41.7573 177 -43.3088 178 -43.3088 179 -41.6245 180 -41.6245 181 -42.2320 182 -42.2320 183 -40.6340 184 -40.6340 185 -42.8585 186 -42.8585 187 -41.0579 188 -41.0579 189 -42.3668 190 -42.3668 191 -39.5657 192 -39.5657 193 -40.7813 194 -40.7813 195 -40.8938 196 -40.8938 197 -42.0929 198 -42.0929 199 -41.1740 200 -41.1740 201 -41.3277 202 -41.3277 203 -41.2093 204 -41.2093 205 -40.7814 206 -40.7814 207 -40.7611 208 -40.7611 209 -39.4238 210 -39.4238 211 -42.6326 212 -42.6326 213 -40.6368 214 -40.6368 215 -41.0462 216 -41.0462 217 -39.5247 218 -39.5247 219 -42.4679 220 -42.4679 221 -42.0610 222 -42.0610 223 -40.8635 224 -40.8635 225 -41.1544 226 -41.1544 227 -41.5086 228 -41.5086 229 -41.8097 230 -41.8097 231 -39.7772 232 -39.7772 233 -41.4587 234 -41.4587 235 -41.1007 236 -41.1007 237 -42.1080 238 -42.1080 239 -41.4533 240 -41.4533 241 -40.9243 242 -40.9243 243 -41.3405 244 -41.3405 245 -41.8781 246 -41.8781 247 -40.2049 248 -40.2049 249 -40.3698 250 -40.3698 251 -41.4526 252 -41.4526 253 -42.3979 254 -42.3979 255 -41.2650 256 -41.2650 257 -42.3874 258 -42.3874 259 -40.9684 260 -40.9684 E-fermi : -1.6301 XC(G=0): -5.0570 alpha+bet : -4.2727 Fermi energy: -1.6301392002 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2259 2.00000 2 -32.2259 2.00000 3 -31.9176 2.00000 4 -31.9176 2.00000 5 -31.2395 2.00000 6 -31.2395 2.00000 7 -30.7581 2.00000 8 -30.7581 2.00000 9 -30.7242 2.00000 10 -30.7242 2.00000 11 -30.4025 2.00000 12 -30.4025 2.00000 13 -29.9630 2.00000 14 -29.9630 2.00000 15 -29.7382 2.00000 16 -29.7382 2.00000 17 -27.3866 2.00000 18 -27.3433 2.00000 19 -26.6861 2.00000 20 -26.6406 2.00000 21 -26.6130 2.00000 22 -26.5723 2.00000 23 -26.5530 2.00000 24 -26.5011 2.00000 25 -25.7554 2.00000 26 -25.6900 2.00000 27 -25.3259 2.00000 28 -25.2524 2.00000 29 -24.8606 2.00000 30 -24.8014 2.00000 31 -24.7106 2.00000 32 -24.6597 2.00000 33 -24.2251 2.00000 34 -24.2014 2.00000 35 -24.0377 2.00000 36 -24.0025 2.00000 37 -23.7835 2.00000 38 -23.6799 2.00000 39 -23.4632 2.00000 40 -23.4613 2.00000 41 -23.3888 2.00000 42 -23.3795 2.00000 43 -23.2634 2.00000 44 -23.2282 2.00000 45 -23.1832 2.00000 46 -23.1824 2.00000 47 -23.1651 2.00000 48 -23.1383 2.00000 49 -23.1178 2.00000 50 -23.0640 2.00000 51 -23.0616 2.00000 52 -23.0562 2.00000 53 -23.0391 2.00000 54 -22.9929 2.00000 55 -22.7757 2.00000 56 -22.7723 2.00000 57 -22.5763 2.00000 58 -22.5545 2.00000 59 -22.5445 2.00000 60 -22.5273 2.00000 61 -22.5194 2.00000 62 -22.5088 2.00000 63 -22.5018 2.00000 64 -22.4929 2.00000 65 -22.4818 2.00000 66 -22.4498 2.00000 67 -22.4468 2.00000 68 -22.4157 2.00000 69 -22.4132 2.00000 70 -22.3773 2.00000 71 -22.3661 2.00000 72 -22.3650 2.00000 73 -22.3625 2.00000 74 -22.3547 2.00000 75 -22.3492 2.00000 76 -22.3251 2.00000 77 -22.3094 2.00000 78 -22.2917 2.00000 79 -22.2879 2.00000 80 -22.2830 2.00000 81 -22.2811 2.00000 82 -22.2437 2.00000 83 -22.2435 2.00000 84 -22.2389 2.00000 85 -22.2077 2.00000 86 -22.2064 2.00000 87 -22.0920 2.00000 88 -22.0630 2.00000 89 -22.0615 2.00000 90 -22.0519 2.00000 91 -21.8824 2.00000 92 -21.8819 2.00000 93 -21.8449 2.00000 94 -21.8028 2.00000 95 -21.6604 2.00000 96 -21.6567 2.00000 97 -21.6174 2.00000 98 -21.5616 2.00000 99 -21.5157 2.00000 100 -21.4889 2.00000 101 -21.4837 2.00000 102 -21.4735 2.00000 103 -21.4419 2.00000 104 -21.4169 2.00000 105 -21.1792 2.00000 106 -21.1761 2.00000 107 -21.1107 2.00000 108 -21.0913 2.00000 109 -21.0107 2.00000 110 -20.9595 2.00000 111 -20.9417 2.00000 112 -20.8966 2.00000 113 -20.6937 2.00000 114 -20.6489 2.00000 115 -20.6039 2.00000 116 -20.5934 2.00000 117 -20.5759 2.00000 118 -20.5642 2.00000 119 -20.5541 2.00000 120 -20.5382 2.00000 121 -20.4930 2.00000 122 -20.4484 2.00000 123 -20.4432 2.00000 124 -20.4320 2.00000 125 -16.9008 2.00000 126 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2.00000 174 -13.9012 2.00000 175 -13.8879 2.00000 176 -13.8873 2.00000 177 -13.5154 2.00000 178 -13.5149 2.00000 179 -13.4976 2.00000 180 -13.4972 2.00000 181 -13.4417 2.00000 182 -13.4412 2.00000 183 -13.3173 2.00000 184 -13.3167 2.00000 185 -13.2574 2.00000 186 -13.2569 2.00000 187 -13.2480 2.00000 188 -13.1300 2.00000 189 -13.1297 2.00000 190 -13.0756 2.00000 191 -12.6621 2.00000 192 -12.4964 2.00000 193 -12.4763 2.00000 194 -12.3839 2.00000 195 -12.2441 2.00000 196 -12.2092 2.00000 197 -12.0029 2.00000 198 -11.9643 2.00000 199 -11.8377 2.00000 200 -11.7852 2.00000 201 -11.6525 2.00000 202 -11.4829 2.00000 203 -11.4583 2.00000 204 -11.3776 2.00000 205 -11.3685 2.00000 206 -11.2928 2.00000 207 -11.2098 2.00000 208 -11.2064 2.00000 209 -11.1717 2.00000 210 -11.1258 2.00000 211 -11.0815 2.00000 212 -11.0607 2.00000 213 -11.0465 2.00000 214 -11.0386 2.00000 215 -10.8688 2.00000 216 -10.8619 2.00000 217 -10.8514 2.00000 218 -10.7971 2.00000 219 -10.7217 2.00000 220 -10.6526 2.00000 221 -10.6364 2.00000 222 -10.6351 2.00000 223 -10.6009 2.00000 224 -10.5919 2.00000 225 -10.5695 2.00000 226 -10.5642 2.00000 227 -10.5193 2.00000 228 -10.4912 2.00000 229 -10.3929 2.00000 230 -10.3903 2.00000 231 -10.3521 2.00000 232 -10.3421 2.00000 233 -10.3408 2.00000 234 -10.3153 2.00000 235 -10.2963 2.00000 236 -10.2583 2.00000 237 -10.2512 2.00000 238 -10.1554 2.00000 239 -10.1551 2.00000 240 -10.1527 2.00000 241 -10.0834 2.00000 242 -10.0560 2.00000 243 -10.0424 2.00000 244 -10.0326 2.00000 245 -9.9866 2.00000 246 -9.9862 2.00000 247 -9.9453 2.00000 248 -9.9327 2.00000 249 -9.9324 2.00000 250 -9.9159 2.00000 251 -9.8479 2.00000 252 -9.8444 2.00000 253 -9.8189 2.00000 254 -9.7983 2.00000 255 -9.7042 2.00000 256 -9.6686 2.00000 257 -9.6579 2.00000 258 -9.6476 2.00000 259 -9.6181 2.00000 260 -9.5514 2.00000 261 -9.5458 2.00000 262 -9.5372 2.00000 263 -9.5059 2.00000 264 -9.4450 2.00000 265 -9.4421 2.00000 266 -9.4162 2.00000 267 -9.4071 2.00000 268 -9.3825 2.00000 269 -9.3488 2.00000 270 -9.3244 2.00000 271 -9.3229 2.00000 272 -9.3090 2.00000 273 -9.1641 2.00000 274 -9.1256 2.00000 275 -9.1016 2.00000 276 -9.0961 2.00000 277 -9.0129 2.00000 278 -9.0066 2.00000 279 -8.9242 2.00000 280 -8.8929 2.00000 281 -8.8525 2.00000 282 -8.8454 2.00000 283 -8.8126 2.00000 284 -8.7451 2.00000 285 -8.7271 2.00000 286 -8.7036 2.00000 287 -8.6245 2.00000 288 -8.5143 2.00000 289 -8.4914 2.00000 290 -8.4857 2.00000 291 -8.4815 2.00000 292 -8.3920 2.00000 293 -8.3242 2.00000 294 -8.2846 2.00000 295 -8.2530 2.00000 296 -8.2206 2.00000 297 -8.1953 2.00000 298 -8.1923 2.00000 299 -8.1323 2.00000 300 -8.0944 2.00000 301 -8.0635 2.00000 302 -8.0167 2.00000 303 -8.0050 2.00000 304 -7.9669 2.00000 305 -7.9529 2.00000 306 -7.9381 2.00000 307 -7.9141 2.00000 308 -7.8184 2.00000 309 -7.7914 2.00000 310 -7.7891 2.00000 311 -7.7472 2.00000 312 -7.7178 2.00000 313 -7.7175 2.00000 314 -7.6371 2.00000 315 -7.6368 2.00000 316 -7.5951 2.00000 317 -7.5770 2.00000 318 -7.5669 2.00000 319 -7.5561 2.00000 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3.49404 13.83886 6.48488 0.003845 -0.002664 0.001227 9.29004 15.96756 14.57092 0.007970 0.004006 0.001662 2.42092 3.79934 14.57092 -0.007970 -0.004006 0.001662 9.50141 6.78738 6.85515 0.000966 0.001435 0.006433 2.20954 12.97952 6.85515 -0.000966 -0.001435 0.006433 10.68273 16.69314 14.76896 0.007205 -0.001701 0.006429 1.02822 3.07376 14.76896 -0.007205 0.001701 0.006429 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.024549 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2145517971 eV energy without entropy= -1372.2145517971 energy(sigma->0) = -1372.21455180 d Force = 0.6270562E-04[-0.130E-03, 0.255E-03] d Energy = 0.1192706E-03-0.566E-04 d Force = 0.7271179E+01[ 0.727E+01, 0.727E+01] d Ewald = 0.7271180E+01-0.732E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.6377278E-04 (-0.9391260E-02) number of electron 1119.9999998 magnetization augmentation part 70.0379348 magnetization free energy = -0.135031572579E+04 energy without entropy= -0.135031572579E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2176405E-03 (-0.2392526E-03) number of electron 1119.9999998 magnetization augmentation part 70.0377400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9652 0.9652 free energy = -0.135031594343E+04 energy without entropy= -0.135031594343E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1352846E-04 (-0.4680049E-05) number of electron 1119.9999998 magnetization augmentation part 70.0377698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 1.0479 1.9592 free energy = -0.135031592990E+04 energy without entropy= -0.135031592990E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.2265748E-05 (-0.3647540E-05) number of electron 1119.9999998 magnetization augmentation part 70.0377698 magnetization free energy = -0.135031592764E+04 energy without entropy= -0.135031592764E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5073 2 -39.5073 3 -38.0408 4 -38.0408 5 -39.1820 6 -39.1820 7 -37.6686 8 -37.6686 9 -37.9901 10 -37.9901 11 -37.2395 12 -37.2395 13 -37.0074 14 -37.0074 15 -38.5093 16 -38.5093 17 -41.7591 18 -43.8132 19 -43.3626 20 -41.9079 21 -42.3244 22 -42.3244 23 -41.1481 24 -41.1481 25 -42.1531 26 -42.1531 27 -41.1085 28 -41.1085 29 -40.9400 30 -40.9400 31 -42.6321 32 -42.6321 33 -98.1759 34 -98.1759 35 -97.3221 36 -97.3221 37 -96.4893 38 -96.4893 39 -98.9280 40 -98.9280 41 -98.2739 42 -98.2739 43 -96.3416 44 -96.3416 45 -96.9211 46 -96.9211 47 -98.1392 48 -98.1392 49 -97.1193 50 -97.1193 51 -96.3713 52 -96.3713 53 -96.6100 54 -96.6100 55 -95.9688 56 -95.9688 57 -95.9054 58 -95.9054 59 -95.7813 60 -95.7813 61 -94.3987 62 -94.3987 63 -97.2614 64 -97.2614 65 -77.7710 66 -77.7710 67 -76.1962 68 -76.1962 69 -76.4644 70 -76.4644 71 -77.8922 72 -77.8922 73 -77.8641 74 -77.8641 75 -76.7950 76 -76.7950 77 -76.3739 78 -76.3739 79 -78.3498 80 -78.3498 81 -77.6413 82 -77.6413 83 -76.8328 84 -76.8328 85 -76.1262 86 -76.1262 87 -78.4420 88 -78.4420 89 -77.6468 90 -77.6468 91 -76.9755 92 -76.9755 93 -75.6940 94 -75.6940 95 -78.7048 96 -78.7048 97 -78.1204 98 -78.1204 99 -75.6965 100 -75.6965 101 -76.6875 102 -76.6875 103 -77.6641 104 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----------------------------------------------------------------------------------- 4.90659 5.51961 6.69344 0.001478 -0.002854 0.003446 6.80436 14.24729 6.69344 -0.001478 0.002854 0.003446 5.68330 15.94099 14.58698 -0.001041 -0.000942 -0.001069 6.02766 3.82591 14.58698 0.001041 0.000942 -0.001069 10.77114 15.98670 6.45071 0.002899 0.000983 0.005626 0.93981 3.78019 6.45071 -0.002899 -0.000983 0.005626 9.69186 6.07970 14.38787 -0.002664 0.000091 0.001026 2.01909 13.68720 14.38787 0.002664 -0.000091 0.001026 9.80132 15.92336 11.62962 0.001291 -0.002550 -0.000338 1.90964 3.84354 11.62962 -0.001291 0.002550 -0.000338 1.99554 4.09669 17.91434 0.001143 0.002000 -0.000475 9.71542 15.67020 17.91434 -0.001143 -0.002000 -0.000475 8.86171 6.22496 19.44008 0.000390 -0.000606 -0.002349 2.84924 13.54194 19.44008 -0.000390 0.000606 -0.002349 3.05911 13.85282 9.67945 0.003931 -0.001792 0.000229 8.65184 5.91408 9.67945 -0.003931 0.001792 0.000229 4.80091 0.00000 14.57703 0.000000 0.000000 0.000059 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4.40161 15.69129 20.40876 -0.002413 0.010891 -0.018782 3.92353 6.03706 16.58781 0.001003 -0.004053 0.013464 7.78742 13.72984 16.58781 -0.001003 0.004053 0.013464 7.91138 13.84052 12.55924 0.001775 -0.001278 0.003352 3.79957 5.92638 12.55924 -0.001775 0.001278 0.003352 5.15893 16.92864 9.79151 -0.001726 -0.001164 0.002355 6.55202 2.83825 9.79151 0.001726 0.001164 0.002355 7.08857 2.78691 19.59123 -0.002712 0.000084 0.002930 4.62238 16.97999 19.59123 0.002712 -0.000084 0.002930 4.25271 6.98860 17.81968 -0.003157 0.002319 0.005745 7.45824 12.77830 17.81968 0.003157 -0.002319 0.005745 8.25365 12.85917 11.37806 -0.002439 0.002381 0.003317 3.45730 6.90772 11.37806 0.002439 -0.002381 0.003317 8.21706 5.92796 6.48487 -0.004351 0.000115 0.000553 3.49389 13.83894 6.48487 0.004351 -0.000115 0.000553 9.29015 15.96819 14.57113 0.007079 0.001677 0.002267 2.42080 3.79870 14.57113 -0.007079 -0.001677 0.002267 9.50138 6.78728 6.85563 0.003133 0.001090 0.006273 2.20957 12.97961 6.85563 -0.003133 -0.001090 0.006273 10.68300 16.69347 14.76923 0.006259 -0.001930 0.006111 1.02796 3.07343 14.76923 -0.006259 0.001930 0.006111 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.037080 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2150286728 eV energy without entropy= -1372.2150286728 energy(sigma->0) = -1372.21502867 d Force = 0.4804551E-03[ 0.338E-03, 0.623E-03] d Energy = 0.4768757E-03 0.358E-05 d Force =-0.5298673E+01[-0.530E+01,-0.530E+01] d Ewald =-0.5298672E+01-0.167E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000477 1 .order -0.000480 -0.000623 -0.000338 (g-gl).g = 0.295E-02 g.g = 0.314E-02 gl.gl = 0.262E-02 g(Force) = 0.314E-02 g(Stress)= 0.000E+00 ortho = 0.420E-03 gamma = 1.12747 trial = 0.17248 opt step = 0.37707 (harmonic = 0.37707) maximal distance =0.00209119 next E = -1372.215233 (d E = -0.00068) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.3676493E-03 (-0.1330707E-01) number of electron 1119.9999997 magnetization augmentation part 70.0383205 magnetization free energy = -0.135031556225E+04 energy without entropy= -0.135031556225E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3054281E-03 (-0.3443482E-03) number of electron 1119.9999997 magnetization augmentation part 70.0381041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9805 0.9805 free energy = -0.135031586768E+04 energy without entropy= -0.135031586768E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1863428E-04 (-0.7409907E-05) number of electron 1119.9999997 magnetization augmentation part 70.0381599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4933 1.0292 1.9574 free energy = -0.135031584905E+04 energy without entropy= -0.135031584905E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2061031E-05 (-0.6256496E-05) number of electron 1119.9999997 magnetization augmentation part 70.0381599 magnetization free energy = -0.135031584699E+04 energy without entropy= -0.135031584699E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5071 2 -39.5071 3 -38.0406 4 -38.0406 5 -39.1820 6 -39.1820 7 -37.6692 8 -37.6692 9 -37.9902 10 -37.9902 11 -37.2401 12 -37.2401 13 -37.0091 14 -37.0091 15 -38.5087 16 -38.5087 17 -41.7574 18 -43.8120 19 -43.3657 20 -41.9100 21 -42.3247 22 -42.3247 23 -41.1493 24 -41.1493 25 -42.1522 26 -42.1522 27 -41.1088 28 -41.1088 29 -40.9403 30 -40.9403 31 -42.6306 32 -42.6306 33 -98.1752 34 -98.1752 35 -97.3218 36 -97.3218 37 -96.4899 38 -96.4899 39 -98.9274 40 -98.9274 41 -98.2738 42 -98.2738 43 -96.3399 44 -96.3399 45 -96.9216 46 -96.9216 47 -98.1401 48 -98.1401 49 -97.1189 50 -97.1189 51 -96.3707 52 -96.3707 53 -96.6103 54 -96.6103 55 -95.9697 56 -95.9697 57 -95.9062 58 -95.9062 59 -95.7826 60 -95.7826 61 -94.4005 62 -94.4005 63 -97.2608 64 -97.2608 65 -77.7704 66 -77.7704 67 -76.1939 68 -76.1939 69 -76.4640 70 -76.4640 71 -77.8903 72 -77.8903 73 -77.8641 74 -77.8641 75 -76.7961 76 -76.7961 77 -76.3734 78 -76.3734 79 -78.3503 80 -78.3503 81 -77.6407 82 -77.6407 83 -76.8328 84 -76.8328 85 -76.1291 86 -76.1291 87 -78.4388 88 -78.4388 89 -77.6450 90 -77.6450 91 -76.9736 92 -76.9736 93 -75.6927 94 -75.6927 95 -78.7044 96 -78.7044 97 -78.1238 98 -78.1238 99 -75.6937 100 -75.6937 101 -76.6882 102 -76.6882 103 -77.6690 104 -77.6690 105 -77.8658 106 -77.8658 107 -76.1981 108 -76.1981 109 -76.5189 110 -76.5189 111 -77.8446 112 -77.8446 113 -77.7873 114 -77.7873 115 -76.9168 116 -76.9168 117 -76.2025 118 -76.2025 119 -78.4978 120 -78.4978 121 -77.6637 122 -77.6637 123 -75.7703 124 -75.7703 125 -76.2774 126 -76.2774 127 -77.4732 128 -77.4732 129 -79.6710 130 -79.6710 131 -78.3856 132 -78.3856 133 -79.3331 134 -79.3331 135 -77.6691 136 -77.6691 137 -78.8240 138 -78.8240 139 -77.0990 140 -77.0990 141 -77.5904 142 -77.5904 143 -77.8720 144 -77.8720 145 -77.3080 146 -77.3080 147 -77.5459 148 -77.5459 149 -76.1262 150 -76.1262 151 -79.0633 152 -79.0633 153 -78.3705 154 -78.3705 155 -76.8356 156 -76.8356 157 -77.7819 158 -77.7819 159 -77.8898 160 -77.8898 161 -78.5356 162 -78.5356 163 -77.3739 164 -77.3739 165 -77.2171 166 -77.2171 167 -78.0605 168 -78.0605 169 -78.8783 170 -78.8783 171 -77.6577 172 -77.6577 173 -42.7169 174 -42.7169 175 -41.7596 176 -41.7596 177 -43.3162 178 -43.3162 179 -41.6236 180 -41.6236 181 -42.2339 182 -42.2339 183 -40.6292 184 -40.6292 185 -42.8574 186 -42.8574 187 -41.0546 188 -41.0546 189 -42.3662 190 -42.3662 191 -39.5594 192 -39.5594 193 -40.7778 194 -40.7778 195 -40.8861 196 -40.8861 197 -42.0937 198 -42.0937 199 -41.1753 200 -41.1753 201 -41.3286 202 -41.3286 203 -41.2065 204 -41.2065 205 -40.7796 206 -40.7796 207 -40.7625 208 -40.7625 209 -39.4276 210 -39.4276 211 -42.6283 212 -42.6283 213 -40.6338 214 -40.6338 215 -41.0441 216 -41.0441 217 -39.5281 218 -39.5281 219 -42.4626 220 -42.4626 221 -42.0612 222 -42.0612 223 -40.8621 224 -40.8621 225 -41.1539 226 -41.1539 227 -41.5090 228 -41.5090 229 -41.8097 230 -41.8097 231 -39.7740 232 -39.7740 233 -41.4584 234 -41.4584 235 -41.1061 236 -41.1061 237 -42.1103 238 -42.1103 239 -41.4577 240 -41.4577 241 -40.9306 242 -40.9306 243 -41.3418 244 -41.3418 245 -41.8830 246 -41.8830 247 -40.2097 248 -40.2097 249 -40.3678 250 -40.3678 251 -41.4526 252 -41.4526 253 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-15.6607 2.00000 138 -15.6601 2.00000 139 -15.6066 2.00000 140 -15.6062 2.00000 141 -15.5506 2.00000 142 -15.5505 2.00000 143 -15.4544 2.00000 144 -15.4541 2.00000 145 -15.4445 2.00000 146 -15.4444 2.00000 147 -15.4107 2.00000 148 -15.4102 2.00000 149 -15.2498 2.00000 150 -15.2491 2.00000 151 -14.7947 2.00000 152 -14.7940 2.00000 153 -14.7750 2.00000 154 -14.7743 2.00000 155 -14.7499 2.00000 156 -14.7489 2.00000 157 -14.2857 2.00000 158 -14.2851 2.00000 159 -14.2812 2.00000 160 -14.2807 2.00000 161 -14.2586 2.00000 162 -14.2583 2.00000 163 -14.2521 2.00000 164 -14.2514 2.00000 165 -14.2330 2.00000 166 -14.2328 2.00000 167 -14.1912 2.00000 168 -14.1908 2.00000 169 -14.1279 2.00000 170 -14.1277 2.00000 171 -13.9246 2.00000 172 -13.9241 2.00000 173 -13.9040 2.00000 174 -13.9027 2.00000 175 -13.8892 2.00000 176 -13.8886 2.00000 177 -13.5165 2.00000 178 -13.5160 2.00000 179 -13.4989 2.00000 180 -13.4984 2.00000 181 -13.4426 2.00000 182 -13.4421 2.00000 183 -13.3201 2.00000 184 -13.3195 2.00000 185 -13.2602 2.00000 186 -13.2597 2.00000 187 -13.2471 2.00000 188 -13.1330 2.00000 189 -13.1327 2.00000 190 -13.0748 2.00000 191 -12.6618 2.00000 192 -12.4977 2.00000 193 -12.4762 2.00000 194 -12.3839 2.00000 195 -12.2453 2.00000 196 -12.2106 2.00000 197 -12.0065 2.00000 198 -11.9673 2.00000 199 -11.8380 2.00000 200 -11.7862 2.00000 201 -11.6514 2.00000 202 -11.4801 2.00000 203 -11.4573 2.00000 204 -11.3782 2.00000 205 -11.3691 2.00000 206 -11.2936 2.00000 207 -11.2106 2.00000 208 -11.2067 2.00000 209 -11.1746 2.00000 210 -11.1296 2.00000 211 -11.0828 2.00000 212 -11.0611 2.00000 213 -11.0471 2.00000 214 -11.0354 2.00000 215 -10.8688 2.00000 216 -10.8585 2.00000 217 -10.8500 2.00000 218 -10.7978 2.00000 219 -10.7221 2.00000 220 -10.6532 2.00000 221 -10.6374 2.00000 222 -10.6357 2.00000 223 -10.6002 2.00000 224 -10.5918 2.00000 225 -10.5665 2.00000 226 -10.5634 2.00000 227 -10.5187 2.00000 228 -10.4909 2.00000 229 -10.3939 2.00000 230 -10.3901 2.00000 231 -10.3496 2.00000 232 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2.00000 282 -8.8457 2.00000 283 -8.8124 2.00000 284 -8.7449 2.00000 285 -8.7285 2.00000 286 -8.7045 2.00000 287 -8.6262 2.00000 288 -8.5144 2.00000 289 -8.4923 2.00000 290 -8.4862 2.00000 291 -8.4790 2.00000 292 -8.3934 2.00000 293 -8.3242 2.00000 294 -8.2844 2.00000 295 -8.2529 2.00000 296 -8.2219 2.00000 297 -8.1963 2.00000 298 -8.1939 2.00000 299 -8.1339 2.00000 300 -8.0944 2.00000 301 -8.0641 2.00000 302 -8.0164 2.00000 303 -8.0044 2.00000 304 -7.9675 2.00000 305 -7.9530 2.00000 306 -7.9393 2.00000 307 -7.9132 2.00000 308 -7.8167 2.00000 309 -7.7911 2.00000 310 -7.7892 2.00000 311 -7.7474 2.00000 312 -7.7181 2.00000 313 -7.7179 2.00000 314 -7.6378 2.00000 315 -7.6367 2.00000 316 -7.5970 2.00000 317 -7.5775 2.00000 318 -7.5663 2.00000 319 -7.5558 2.00000 320 -7.4559 2.00000 321 -7.4315 2.00000 322 -7.3769 2.00000 323 -7.3651 2.00000 324 -7.3632 2.00000 325 -7.3551 2.00000 326 -7.3241 2.00000 327 -7.3169 2.00000 328 -7.2502 2.00000 329 -7.2008 2.00000 330 -7.1965 2.00000 331 -7.1502 2.00000 332 -7.1358 2.00000 333 -7.1154 2.00000 334 -7.0804 2.00000 335 -7.0386 2.00000 336 -7.0331 2.00000 337 -7.0269 2.00000 338 -6.9792 2.00000 339 -6.9691 2.00000 340 -6.9036 2.00000 341 -6.9017 2.00000 342 -6.8961 2.00000 343 -6.8669 2.00000 344 -6.8436 2.00000 345 -6.7894 2.00000 346 -6.7624 2.00000 347 -6.7200 2.00000 348 -6.7128 2.00000 349 -6.7032 2.00000 350 -6.6832 2.00000 351 -6.6787 2.00000 352 -6.6432 2.00000 353 -6.5884 2.00000 354 -6.5313 2.00000 355 -6.5113 2.00000 356 -6.4741 2.00000 357 -6.4454 2.00000 358 -6.4407 2.00000 359 -6.4208 2.00000 360 -6.4191 2.00000 361 -6.4121 2.00000 362 -6.4017 2.00000 363 -6.3718 2.00000 364 -6.3554 2.00000 365 -6.3461 2.00000 366 -6.2880 2.00000 367 -6.2757 2.00000 368 -6.2532 2.00000 369 -6.2429 2.00000 370 -6.1797 2.00000 371 -6.1752 2.00000 372 -6.1527 2.00000 373 -6.1436 2.00000 374 -6.1193 2.00000 375 -6.0840 2.00000 376 -6.0810 2.00000 377 -6.0667 2.00000 378 -6.0554 2.00000 379 -6.0497 2.00000 380 -6.0319 2.00000 381 -6.0259 2.00000 382 -5.9932 2.00000 383 -5.9781 2.00000 384 -5.9684 2.00000 385 -5.9547 2.00000 386 -5.9349 2.00000 387 -5.9280 2.00000 388 -5.8942 2.00000 389 -5.8573 2.00000 390 -5.8309 2.00000 391 -5.8155 2.00000 392 -5.7860 2.00000 393 -5.7762 2.00000 394 -5.7685 2.00000 395 -5.7221 2.00000 396 -5.6581 2.00000 397 -5.6546 2.00000 398 -5.6041 2.00000 399 -5.5479 2.00000 400 -5.5286 2.00000 401 -5.5097 2.00000 402 -5.4962 2.00000 403 -5.4177 2.00000 404 -5.4041 2.00000 405 -5.3984 2.00000 406 -5.3787 2.00000 407 -5.3684 2.00000 408 -5.2846 2.00000 409 -5.2768 2.00000 410 -5.2665 2.00000 411 -5.2109 2.00000 412 -5.2047 2.00000 413 -5.1981 2.00000 414 -5.1773 2.00000 415 -5.1736 2.00000 416 -5.1346 2.00000 417 -5.1226 2.00000 418 -5.1136 2.00000 419 -5.1097 2.00000 420 -5.0842 2.00000 421 -5.0722 2.00000 422 -5.0600 2.00000 423 -5.0583 2.00000 424 -5.0406 2.00000 425 -5.0195 2.00000 426 -5.0074 2.00000 427 -5.0025 2.00000 428 -4.9854 2.00000 429 -4.9727 2.00000 430 -4.9680 2.00000 431 -4.9635 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.90665 5.51937 6.69404 0.001859 -0.002870 0.003101 6.80430 14.24753 6.69404 -0.001859 0.002870 0.003101 5.68331 15.94103 14.58694 -0.000519 -0.000461 -0.001280 6.02764 3.82586 14.58694 0.000519 0.000461 -0.001280 10.77119 15.98678 6.45098 0.002666 -0.000148 0.005260 0.93976 3.78012 6.45098 -0.002666 0.000148 0.005260 9.69161 6.07990 14.38795 -0.002197 -0.001256 0.000997 2.01934 13.68700 14.38795 0.002197 0.001256 0.000997 9.80119 15.92339 11.62978 0.001603 -0.002318 -0.000226 1.90977 3.84351 11.62978 -0.001603 0.002318 -0.000226 1.99524 4.09672 17.91440 0.001020 0.001920 -0.000282 9.71571 15.67017 17.91440 -0.001020 -0.001920 -0.000282 8.86166 6.22495 19.44001 0.000894 -0.000640 -0.002256 2.84929 13.54194 19.44001 -0.000894 0.000640 -0.002256 3.05916 13.85305 9.67975 0.003538 -0.002787 -0.000278 8.65179 5.91385 9.67975 -0.003538 0.002787 -0.000278 4.80091 0.00000 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-0.007546 6.89487 17.87921 17.24965 -0.002696 0.004003 -0.007546 5.90139 7.98107 19.69422 -0.005918 0.004659 0.004261 5.80956 11.78583 19.69422 0.005918 -0.004659 0.004261 5.91630 11.87909 9.12439 -0.012140 -0.006941 0.019969 5.79465 7.88781 9.12439 0.012140 0.006941 0.019969 9.69838 2.01627 9.24694 -0.013847 -0.000715 0.010150 2.01257 17.75062 9.24694 0.013847 0.000715 0.010150 2.14381 17.78116 19.65023 0.002766 0.015737 -0.003412 9.56714 1.98574 19.65023 -0.002766 -0.015737 -0.003412 10.71658 11.77537 17.07832 -0.000733 0.000619 -0.001351 0.99437 7.99153 17.07832 0.000733 -0.000619 -0.001351 1.02392 7.98116 11.62202 0.006656 -0.009651 -0.011820 10.68703 11.78574 11.62202 -0.006656 0.009651 -0.011820 4.21305 15.90552 6.36532 0.000369 0.001408 0.000876 7.49790 3.86137 6.36532 -0.000369 -0.001408 0.000876 3.28365 5.75040 14.50803 -0.001022 -0.004092 0.001041 8.42730 14.01650 14.50803 0.001022 0.004092 0.001041 7.99534 17.09510 6.64413 0.001166 0.003626 -0.004294 3.71562 2.67180 6.64413 -0.001166 -0.003626 -0.004294 6.70853 7.04057 14.41550 -0.003479 0.002377 -0.000336 5.00242 12.72632 14.41550 0.003479 -0.002377 -0.000336 3.13791 16.17734 12.47689 0.001213 -0.003294 0.001416 8.57305 3.58956 12.47689 -0.001213 0.003294 0.001416 8.93991 3.50678 15.96509 -0.001983 -0.000256 0.002094 2.77104 16.26012 15.96509 0.001983 0.000256 0.002094 1.96441 6.12850 20.66888 0.002061 0.001445 -0.001309 9.74655 13.63840 20.66888 -0.002061 -0.001445 -0.001309 9.74448 13.33120 7.48665 0.002724 0.002592 0.001515 1.96647 6.43570 7.48665 -0.002724 -0.002592 0.001515 10.74009 18.24719 10.32196 0.009511 -0.014509 -0.010779 0.97086 1.51971 10.32196 -0.009511 0.014509 -0.010779 0.72204 1.36674 18.47240 -0.006942 0.004784 0.016201 10.98891 18.40016 18.47240 0.006942 -0.004784 0.016201 9.77634 8.55297 18.17760 0.014910 0.000653 0.001390 1.93461 11.21393 18.17760 -0.014910 -0.000653 0.001390 1.88961 11.19432 10.48390 0.001657 0.001164 -0.000106 9.82134 8.57258 10.48390 -0.001657 -0.001164 -0.000106 6.02739 18.35989 10.69173 0.011881 0.006095 -0.003882 5.68356 1.40701 10.69173 -0.011881 -0.006095 -0.003882 5.63442 1.30853 18.33057 0.000729 0.004395 0.005364 6.07654 18.45837 18.33057 -0.000729 -0.004395 0.005364 5.07331 8.40479 18.46535 0.007185 0.011514 0.007610 6.63764 11.36210 18.46535 -0.007185 -0.011514 0.007610 6.83013 11.34621 10.13170 0.019228 -0.006796 0.007562 4.88083 8.42068 10.13170 -0.019228 0.006796 0.007562 8.28626 18.31299 11.59314 -0.010234 -0.000826 -0.005866 3.42469 1.45391 11.59314 0.010234 0.000826 -0.005866 3.38901 1.50898 17.40365 0.009478 0.006929 -0.004434 8.32194 18.25791 17.40365 -0.009478 -0.006929 -0.004434 7.27483 8.52039 19.49901 0.000921 0.008556 -0.011210 4.43612 11.24650 19.49901 -0.000921 -0.008556 -0.011210 4.55535 11.31393 9.28906 -0.003438 0.006846 -0.009857 7.15560 8.45297 9.28906 0.003438 -0.006846 -0.009857 6.40276 18.34162 13.12049 0.000119 -0.005001 -0.005167 5.30819 1.42528 13.12049 -0.000119 0.005001 -0.005167 5.32538 1.43705 15.91474 -0.004627 -0.003550 -0.000329 6.38558 18.32985 15.91474 0.004627 0.003550 -0.000329 5.28723 8.44299 20.92355 -0.006087 0.003372 -0.003527 6.42372 11.32391 20.92355 0.006087 -0.003372 -0.003527 6.42565 11.52667 7.73367 -0.003945 0.013940 0.001379 5.28531 8.24022 7.73367 0.003945 -0.013940 0.001379 11.02010 18.20766 7.90702 -0.000735 0.012509 -0.013093 0.69085 1.55924 7.90702 0.000735 -0.012509 -0.013093 0.60655 1.59214 20.90761 -0.005480 0.002467 -0.009505 11.10440 18.17475 20.90761 0.005480 -0.002467 -0.009505 10.04442 8.49301 15.75567 -0.004823 0.004288 -0.014581 1.66654 11.27389 15.75567 0.004823 -0.004288 -0.014581 1.53539 11.23340 12.91350 0.007245 -0.006256 0.008974 10.17556 8.53350 12.91350 -0.007245 0.006256 0.008974 3.36684 18.36446 9.34457 -0.002228 -0.002797 0.004619 8.34411 1.40243 9.34457 0.002228 0.002797 0.004619 8.14866 1.45951 19.58200 0.007127 0.010999 0.002573 3.56229 18.30739 19.58200 -0.007127 -0.010999 0.002573 2.40666 8.44063 17.20761 -0.014058 -0.003588 0.006754 9.30429 11.32627 17.20761 0.014058 0.003588 0.006754 9.24998 11.42603 11.38262 -0.007969 -0.009867 -0.003962 2.46098 8.34086 11.38262 0.007969 0.009867 -0.003962 6.86363 16.37236 11.81807 0.004962 -0.004591 0.004516 4.84732 3.39454 11.81807 -0.004962 0.004591 0.004516 4.92028 3.37786 17.25057 -0.002629 -0.004974 0.008633 6.79067 16.38903 17.25057 0.002629 0.004974 0.008633 6.01340 6.48543 19.67471 0.003861 -0.011982 0.007015 5.69755 13.28147 19.67471 -0.003861 0.011982 0.007015 5.87919 13.36001 9.15202 0.001445 -0.005762 -0.014204 5.83176 6.40688 9.15202 -0.001445 0.005762 -0.014204 2.03179 16.28486 9.20644 -0.004291 0.009398 0.004708 9.67916 3.48203 9.20644 0.004291 -0.009398 0.004708 9.51444 3.44910 19.46926 -0.006864 -0.005715 0.006638 2.19651 16.31780 19.46926 0.006864 0.005715 0.006638 0.88777 6.52110 17.06377 0.003859 0.000667 0.006477 10.82319 13.24579 17.06377 -0.003859 -0.000667 0.006477 10.84310 13.24772 11.60711 0.005547 0.007570 0.002356 0.86785 6.51918 11.60711 -0.005547 -0.007570 0.002356 3.77796 19.06912 6.14411 -0.009425 -0.000554 -0.002020 7.93299 0.69778 6.14411 0.009425 0.000554 -0.002020 3.10046 9.11258 14.43849 -0.003150 -0.001895 -0.004510 8.61049 10.65432 14.43849 0.003150 0.001895 -0.004510 7.72058 9.33774 6.35334 -0.000610 0.006400 0.004520 3.99037 10.42916 6.35334 0.000610 -0.006400 0.004520 8.97236 19.26238 14.56876 -0.005697 -0.009272 0.005773 2.73859 0.50452 14.56876 0.005697 0.009272 0.005773 8.09314 15.36269 9.23192 0.001897 0.002099 -0.001035 3.61782 4.40421 9.23192 -0.001897 -0.002099 -0.001035 4.01097 4.20629 19.94980 0.005243 -0.004798 -0.002538 7.69998 15.56061 19.94980 -0.005243 0.004798 -0.002538 7.04207 5.41478 17.25272 0.007356 -0.004052 -0.004427 4.66888 14.35212 17.25272 -0.007356 0.004052 -0.004427 4.97996 14.08866 11.71262 0.002717 -0.001028 0.002494 6.73099 5.67824 11.71262 -0.002717 0.001028 0.002494 3.63407 19.21124 12.33336 -0.000717 -0.002191 0.000249 8.07688 0.55566 12.33336 0.000717 0.002191 0.000249 8.17389 0.70500 16.80319 0.002520 -0.007094 0.001137 3.53706 19.06189 16.80319 -0.002520 0.007094 0.001137 2.74400 9.07187 20.27080 0.004960 0.001177 0.015468 8.96695 10.69503 20.27080 -0.004960 -0.001177 0.015468 9.18647 10.54265 8.64469 0.003796 -0.000451 -0.002669 2.52448 9.22424 8.64469 -0.003796 0.000451 -0.002669 8.29218 19.17039 8.88624 -0.005266 0.000890 0.001149 3.41877 0.59651 8.88624 0.005266 -0.000890 0.001149 3.06852 0.87746 20.30607 -0.004907 -0.000039 0.000655 8.64243 18.88944 20.30607 0.004907 0.000039 0.000655 7.30095 9.27945 16.71958 -0.000090 -0.002533 0.005576 4.41000 10.48745 16.71958 0.000090 0.002533 0.005576 4.30489 10.33083 12.30471 0.000748 0.001909 0.006479 7.40606 9.43607 12.30471 -0.000748 -0.001909 0.006479 5.22093 16.01374 9.42986 0.002911 -0.003874 -0.002071 6.49002 3.75315 9.42986 -0.002911 0.003874 -0.002071 6.67350 3.67970 19.79107 -0.000006 0.005941 0.003353 5.03745 16.08720 19.79107 0.000006 -0.005941 0.003353 4.16002 6.03717 17.54070 0.001676 0.002984 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-0.004731 -0.010127 -0.000221 8.34748 9.76186 6.98818 -0.005879 -0.004236 0.002215 3.36348 10.00504 6.98818 0.005879 0.004236 0.002215 9.42942 19.58925 15.38428 0.005092 0.001984 -0.003375 2.28153 0.17765 15.38428 -0.005092 -0.001984 -0.003375 8.72993 14.69191 8.88227 0.000781 0.006076 -0.001920 2.98102 5.07499 8.88227 -0.000781 -0.006076 -0.001920 3.32993 4.90376 20.28086 -0.006799 0.001967 -0.005189 8.38102 14.86313 20.28086 0.006799 -0.001967 -0.005189 7.72651 4.77613 16.90011 -0.008582 0.005421 0.000538 3.98445 14.99077 16.90011 0.008582 -0.005421 0.000538 4.34188 14.82446 12.00149 0.000750 0.001455 0.001912 7.36907 4.94244 12.00149 -0.000750 -0.001455 0.001912 8.03418 16.05798 8.51972 0.002494 0.001636 -0.001915 3.67678 3.70892 8.51972 -0.002494 -0.001636 -0.001915 4.52166 3.93927 20.73347 0.007255 -0.006645 0.007485 7.18929 15.82763 20.73347 -0.007255 0.006645 0.007485 6.85335 6.04067 16.51883 -0.006145 -0.000657 0.000672 4.85760 13.72623 16.51883 0.006145 0.000657 0.000672 5.12501 13.55353 12.54274 -0.001327 -0.001400 0.000210 6.58594 6.21337 12.54274 0.001327 0.001400 0.000210 3.41027 18.25834 12.47302 -0.005607 -0.008394 -0.006165 8.30068 1.50856 12.47302 0.005607 0.008394 -0.006165 9.07326 0.87154 17.20806 0.001348 0.000566 -0.000777 2.63769 18.89536 17.20806 -0.001348 -0.000566 -0.000777 2.30964 8.18022 20.33118 -0.014276 -0.016507 -0.004103 9.40131 11.58667 20.33118 0.014276 0.016507 -0.004103 10.08798 10.70940 9.00929 -0.006525 0.001540 0.000625 1.62298 9.05750 9.00929 0.006525 -0.001540 0.000625 4.07433 19.54199 13.16172 0.001272 0.007381 0.003271 7.63662 0.22491 13.16172 -0.001272 -0.007381 0.003271 7.95056 1.61875 16.50618 0.003527 0.004019 -0.000089 3.76040 18.14815 16.50618 -0.003527 -0.004019 -0.000089 3.58481 8.93626 20.78034 0.005566 0.006812 -0.001347 8.12614 10.83064 20.78034 -0.005566 -0.006812 -0.001347 8.94041 11.44856 8.33557 0.006115 -0.002148 -0.000821 2.77054 8.31834 8.33557 -0.006115 0.002148 -0.000821 7.41465 18.87128 9.21064 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4.40047 15.69154 20.40773 -0.007173 0.008636 -0.014122 3.92318 6.03708 16.58798 -0.001509 -0.004855 0.002833 7.78777 13.72982 16.58798 0.001509 0.004855 0.002833 7.91156 13.84056 12.55909 0.001992 -0.000838 0.006315 3.79939 5.92634 12.55909 -0.001992 0.000838 0.006315 5.15883 16.92864 9.79151 -0.002936 0.007102 0.004427 6.55212 2.83826 9.79151 0.002936 -0.007102 0.004427 7.08805 2.78662 19.59105 -0.001763 -0.000072 0.002919 4.62290 16.98028 19.59105 0.001763 0.000072 0.002919 4.25227 6.98857 17.81968 -0.003256 -0.002286 0.005081 7.45869 12.77833 17.81968 0.003256 0.002286 0.005081 8.25351 12.85914 11.37802 -0.000577 -0.000550 0.002652 3.45744 6.90775 11.37802 0.000577 0.000550 0.002652 8.21724 5.92786 6.48486 -0.004857 -0.002975 -0.000215 3.49371 13.83904 6.48486 0.004857 0.002975 -0.000215 9.29028 15.96894 14.57138 0.005912 -0.001107 0.003206 2.42067 3.79795 14.57138 -0.005912 0.001107 0.003206 9.50135 6.78717 6.85621 0.005819 0.000642 0.006013 2.20960 12.97973 6.85621 -0.005819 -0.000642 0.006013 10.68331 16.69386 14.76956 0.005023 -0.001948 0.005740 1.02764 3.07304 14.76956 -0.005023 0.001948 0.005740 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.044654 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2153449294 eV energy without entropy= -1372.2153449294 energy(sigma->0) = -1372.21534493 d Force = 0.2619335E-03[ 0.123E-03, 0.401E-03] d Energy = 0.3162566E-03-0.543E-04 d Force =-0.6285218E+01[-0.629E+01,-0.629E+01] d Ewald =-0.6285220E+01 0.214E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.1770905E-03 (-0.2623522E-02) number of electron 1119.9999997 magnetization augmentation part 70.0384449 magnetization free energy = -0.135031567196E+04 energy without entropy= -0.135031567196E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.6053891E-04 (-0.6978333E-04) number of electron 1119.9999997 magnetization augmentation part 70.0383167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9906 0.9906 free energy = -0.135031573249E+04 energy without entropy= -0.135031573249E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.3411842E-05 (-0.1456893E-05) number of electron 1119.9999997 magnetization augmentation part 70.0383167 magnetization free energy = -0.135031572908E+04 energy without entropy= -0.135031572908E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5070 2 -39.5070 3 -38.0405 4 -38.0405 5 -39.1820 6 -39.1820 7 -37.6696 8 -37.6696 9 -37.9902 10 -37.9902 11 -37.2403 12 -37.2403 13 -37.0099 14 -37.0099 15 -38.5084 16 -38.5084 17 -41.7568 18 -43.8115 19 -43.3669 20 -41.9107 21 -42.3247 22 -42.3247 23 -41.1498 24 -41.1498 25 -42.1519 26 -42.1519 27 -41.1088 28 -41.1088 29 -40.9406 30 -40.9406 31 -42.6301 32 -42.6301 33 -98.1751 34 -98.1751 35 -97.3218 36 -97.3218 37 -96.4902 38 -96.4902 39 -98.9273 40 -98.9273 41 -98.2738 42 -98.2738 43 -96.3404 44 -96.3404 45 -96.9221 46 -96.9221 47 -98.1399 48 -98.1399 49 -97.1187 50 -97.1187 51 -96.3705 52 -96.3705 53 -96.6106 54 -96.6106 55 -95.9700 56 -95.9700 57 -95.9065 58 -95.9065 59 -95.7830 60 -95.7830 61 -94.4011 62 -94.4011 63 -97.2605 64 -97.2605 65 -77.7704 66 -77.7704 67 -76.1922 68 -76.1922 69 -76.4651 70 -76.4651 71 -77.8889 72 -77.8889 73 -77.8641 74 -77.8641 75 -76.7953 76 -76.7953 77 -76.3745 78 -76.3745 79 -78.3513 80 -78.3513 81 -77.6409 82 -77.6409 83 -76.8338 84 -76.8338 85 -76.1304 86 -76.1304 87 -78.4375 88 -78.4375 89 -77.6445 90 -77.6445 91 -76.9727 92 -76.9727 93 -75.6912 94 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-------------------------------------------------------------------------------------- Alpha Z 1252.45686 1252.45686 1252.45686 Ewald 291734.92215295563.63476************ -358.74315 0.00000 0.00000 Hartree311451.38829313817.47637************ -286.05316 -0.00000 -0.00000 E(xc) -5019.74529 -5013.16895 -5022.50772 -1.32990 0.00000 -0.00000 Local ************************600778.32655 634.74092 -0.00000 -0.00000 n-local -1370.75543 -1358.29418 -1379.33418 3.63381 0.00000 0.00000 augment 325.96101 308.48941 328.91980 -0.28667 -0.00000 -0.00000 Kinetic 20576.05244 20265.26630 20629.61877 4.96353 0.00000 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -24.80544 -24.28835 -22.80953 -0.60274 0.00000 -0.00000 ------------------------------------------------------------------------------------- Total -2.06622 -3.90287 -6.59705 -3.67737 0.00000 0.00000 in kB -0.60029 -1.13389 -1.91663 -1.06838 0.00000 0.00000 external pressure = -1.22 kB Pullay stress = 0.00 kB VOLUME and 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0.005071 0.004339 -0.000569 9.29034 15.96927 14.57149 0.005403 -0.002296 0.003626 2.42061 3.79762 14.57149 -0.005403 0.002296 0.003626 9.50134 6.78711 6.85647 0.006999 0.000418 0.005864 2.20961 12.97978 6.85647 -0.006999 -0.000418 0.005864 10.68345 16.69403 14.76970 0.004293 -0.001985 0.005397 1.02750 3.07287 14.76970 -0.004293 0.001985 0.005397 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.041702 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2154022827 eV energy without entropy= -1372.2154022827 energy(sigma->0) = -1372.21540228 d Force = 0.4352638E-04[ 0.327E-04, 0.544E-04] d Energy = 0.5735333E-04-0.138E-04 d Force =-0.2780014E+01[-0.278E+01,-0.278E+01] d Ewald =-0.2780014E+01-0.462E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.6036216E-03 (-0.1027479E-01) number of electron 1119.9999997 magnetization augmentation part 70.0388525 magnetization free energy = -0.135031512887E+04 energy without entropy= -0.135031512887E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2261957E-03 (-0.2571246E-03) number of electron 1119.9999997 magnetization augmentation part 70.0386579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9952 0.9952 free energy = -0.135031535507E+04 energy without entropy= -0.135031535507E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1260045E-04 (-0.5735808E-05) number of electron 1119.9999997 magnetization augmentation part 70.0386958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 1.0439 1.9526 free energy = -0.135031534247E+04 energy without entropy= -0.135031534247E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1516106E-05 (-0.4303204E-05) number of electron 1119.9999997 magnetization augmentation part 70.0386958 magnetization free energy = -0.135031534095E+04 energy without entropy= -0.135031534095E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5069 2 -39.5069 3 -38.0402 4 -38.0402 5 -39.1820 6 -39.1820 7 -37.6703 8 -37.6703 9 -37.9902 10 -37.9902 11 -37.2409 12 -37.2409 13 -37.0119 14 -37.0119 15 -38.5078 16 -38.5078 17 -41.7550 18 -43.8103 19 -43.3700 20 -41.9129 21 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0.001833 0.009953 9.24946 11.42610 11.38274 0.009549 -0.007238 0.000298 2.46149 8.34080 11.38274 -0.009549 0.007238 0.000298 6.86370 16.37263 11.81804 0.005157 -0.013339 0.003894 4.84725 3.39427 11.81804 -0.005157 0.013339 0.003894 4.92012 3.37786 17.25030 -0.003754 0.001802 0.011306 6.79083 16.38903 17.25030 0.003754 -0.001802 0.011306 6.01299 6.48552 19.67469 0.007163 -0.020646 0.004848 5.69797 13.28138 19.67469 -0.007163 0.020646 0.004848 5.87944 13.35961 9.15266 0.002387 0.009614 -0.018277 5.83151 6.40728 9.15266 -0.002387 -0.009614 -0.018277 2.03197 16.28479 9.20588 -0.007984 0.016490 0.007636 9.67898 3.48210 9.20588 0.007984 -0.016490 0.007636 9.51426 3.44851 19.46978 -0.008925 0.020271 0.006580 2.19669 16.31839 19.46978 0.008925 -0.020271 0.006580 0.88747 6.52134 17.06380 0.004557 -0.009427 0.008737 10.82348 13.24556 17.06380 -0.004557 0.009427 0.008737 10.84286 13.24801 11.60695 0.006206 -0.006726 0.006355 0.86809 6.51888 11.60695 -0.006206 0.006726 0.006355 3.77789 19.06942 6.14293 -0.023812 -0.009529 -0.003948 7.93306 0.69748 6.14293 0.023812 0.009529 -0.003948 3.10017 9.11266 14.43841 -0.000907 0.001036 0.000679 8.61078 10.65424 14.43841 0.000907 -0.001036 0.000679 7.72084 9.33751 6.35378 -0.008948 0.013514 -0.000122 3.99011 10.42938 6.35378 0.008948 -0.013514 -0.000122 8.97274 19.26333 14.56832 -0.000730 -0.018930 0.012573 2.73821 0.50357 14.56832 0.000730 0.018930 0.012573 8.09321 15.36336 9.23185 0.001613 0.003950 -0.002811 3.61774 4.40354 9.23185 -0.001613 -0.003950 -0.002811 4.01114 4.20527 19.94991 -0.005732 0.006694 -0.000799 7.69981 15.56163 19.94991 0.005732 -0.006694 -0.000799 7.04144 5.41509 17.25275 0.015432 -0.012308 -0.006590 4.66951 14.35181 17.25275 -0.015432 0.012308 -0.006590 4.98053 14.08880 11.71258 -0.010451 0.007805 0.015132 6.73043 5.67809 11.71258 0.010451 -0.007805 0.015132 3.63395 19.21132 12.33336 -0.002343 -0.007313 0.000091 8.07700 0.55558 12.33336 0.002343 0.007313 0.000091 8.17414 0.70527 16.80367 -0.003533 -0.006188 -0.002627 3.53681 19.06163 16.80367 0.003533 0.006188 -0.002627 2.74408 9.07194 20.27047 0.000657 -0.000401 0.017139 8.96688 10.69495 20.27047 -0.000657 0.000401 0.017139 9.18612 10.54243 8.64464 0.004066 0.008547 -0.004861 2.52484 9.22447 8.64464 -0.004066 -0.008547 -0.004861 8.29213 19.17029 8.88618 -0.005408 0.001753 0.002295 3.41882 0.59661 8.88618 0.005408 -0.001753 0.002295 3.06905 0.87803 20.30572 -0.008005 0.003574 0.002621 8.64190 18.88887 20.30572 0.008005 -0.003574 0.002621 7.30103 9.27972 16.71944 -0.001389 -0.006317 0.006114 4.40992 10.48717 16.71944 0.001389 0.006317 0.006114 4.30520 10.33093 12.30455 0.005249 0.011407 0.009452 7.40576 9.43596 12.30455 -0.005249 -0.011407 0.009452 5.22096 16.01406 9.42982 0.006085 -0.017927 -0.001250 6.48999 3.75283 9.42982 -0.006085 0.017927 -0.001250 6.67396 3.67973 19.79084 -0.008060 0.003200 -0.003127 5.03699 16.08716 19.79084 0.008060 -0.003200 -0.003127 4.15926 6.03697 17.54067 0.005864 0.010464 0.011369 7.55169 13.72992 17.54067 -0.005864 -0.010464 0.011369 7.84602 13.74124 11.56777 -0.006938 0.007900 -0.015626 3.86493 6.02566 11.56777 0.006938 -0.007900 -0.015626 8.51665 6.82858 6.76681 -0.002404 0.001321 0.002209 3.19430 12.93832 6.76681 0.002404 -0.001321 0.002209 9.80479 16.77320 14.31038 -0.002504 0.012052 -0.004063 1.90617 2.99370 14.31038 0.002504 -0.012052 -0.004063 3.99647 18.10023 6.22067 0.001512 0.010567 -0.003984 7.71448 1.66667 6.22067 -0.001512 -0.010567 -0.003984 3.15663 8.12770 14.44249 -0.004476 -0.003350 0.002509 8.55432 11.63919 14.44249 0.004476 0.003350 0.002509 4.60208 19.55477 6.34404 0.015083 0.010064 -0.012447 7.10887 0.21213 6.34404 -0.015083 -0.010064 -0.012447 3.54684 9.38992 15.27534 -0.004075 -0.002063 0.000489 8.16411 10.37697 15.27534 0.004075 0.002063 0.000489 7.95889 8.35900 6.40970 0.003346 -0.012460 0.006223 3.75206 11.40790 6.40970 -0.003346 0.012460 0.006223 9.22137 18.28808 14.50088 0.003360 0.018773 -0.000583 2.48958 1.47882 14.50088 -0.003360 -0.018773 -0.000583 8.34751 9.76180 6.98856 -0.001876 -0.003287 0.006093 3.36344 10.00510 6.98856 0.001876 0.003287 0.006093 9.42981 19.59002 15.38410 0.001816 0.001464 -0.008139 2.28115 0.17688 15.38410 -0.001816 -0.001464 -0.008139 8.73029 14.69275 8.88227 -0.000094 0.006387 -0.001657 2.98066 5.07415 8.88227 0.000094 -0.006387 -0.001657 3.32979 4.90303 20.28135 0.001495 -0.006743 -0.011002 8.38117 14.86386 20.28135 -0.001495 0.006743 -0.011002 7.72585 4.77606 16.89997 -0.015018 0.011657 0.004422 3.98510 14.99084 16.89997 0.015018 -0.011657 0.004422 4.34184 14.82473 12.00167 0.010451 -0.008888 -0.003610 7.36911 4.94217 12.00167 -0.010451 0.008888 -0.003610 8.03439 16.05887 8.51979 0.002475 -0.000582 -0.000264 3.67656 3.70803 8.51979 -0.002475 0.000582 -0.000264 4.52224 3.93884 20.73341 0.010032 -0.008506 0.011442 7.18871 15.82806 20.73341 -0.010032 0.008506 0.011442 6.85284 6.04078 16.51871 -0.007124 0.001037 -0.000487 4.85811 13.72611 16.51871 0.007124 -0.001037 -0.000487 5.12543 13.55388 12.54305 -0.000943 0.000715 -0.005244 6.58552 6.21302 12.54305 0.000943 -0.000715 -0.005244 3.40999 18.25841 12.47319 -0.004915 -0.004801 -0.007894 8.30096 1.50849 12.47319 0.004915 0.004801 -0.007894 9.07334 0.87132 17.20867 0.008055 0.001370 0.002555 2.63761 18.89558 17.20867 -0.008055 -0.001370 0.002555 2.30976 8.18031 20.33082 -0.015944 -0.017609 -0.004712 9.40119 11.58658 20.33082 0.015944 0.017609 -0.004712 10.08783 10.70948 9.00876 -0.009413 0.000590 0.000973 1.62312 9.05742 9.00876 0.009413 -0.000590 0.000973 4.07400 19.54198 13.16189 0.002517 0.008337 0.003850 7.63695 0.22491 13.16189 -0.002517 -0.008337 0.003850 7.95150 1.61930 16.50682 0.002093 0.002431 -0.000196 3.75945 18.14760 16.50682 -0.002093 -0.002431 -0.000196 3.58455 8.93619 20.78032 0.010809 0.007256 0.000230 8.12640 10.83071 20.78032 -0.010809 -0.007256 0.000230 8.93974 11.44844 8.33545 0.008538 -0.009801 0.002106 2.77121 8.31846 8.33545 -0.008538 0.009801 0.002106 7.41463 18.87139 9.21081 -0.004029 -0.004448 -0.004904 4.29633 0.89551 9.21081 0.004029 0.004448 -0.004904 3.67119 1.63606 20.21075 -0.001622 0.004634 -0.002276 8.03977 18.13084 20.21075 0.001622 -0.004634 -0.002276 6.43441 8.95634 17.07185 0.000576 0.003106 -0.003947 5.27654 10.81056 17.07185 -0.000576 -0.003106 -0.003947 4.68464 11.13627 12.71838 0.003930 0.010904 -0.007669 7.02631 8.63062 12.71838 -0.003930 -0.010904 -0.007669 8.54013 18.48752 8.21658 -0.003053 0.003461 -0.001226 3.17083 1.27938 8.21658 0.003053 -0.003461 -0.001226 2.22118 1.21401 20.73336 0.009129 0.003478 0.003456 9.48977 18.55289 20.73336 -0.009129 -0.003478 0.003456 7.70369 8.51210 16.26499 0.002453 -0.000622 0.001016 4.00726 11.25480 16.26499 -0.002453 0.000622 0.001016 3.87970 9.84690 13.06471 -0.009575 -0.017713 0.004332 7.83125 9.92000 13.06471 0.009575 0.017713 0.004332 4.88357 16.05188 8.50514 -0.008273 0.004648 -0.004494 6.82738 3.71501 8.50514 0.008273 -0.004648 -0.004494 7.31199 4.07503 20.40637 0.013472 -0.005868 -0.008336 4.39897 15.69187 20.40637 -0.013472 0.005868 -0.008336 3.92272 6.03710 16.58822 -0.004915 -0.005933 -0.011272 7.78823 13.72980 16.58822 0.004915 0.005933 -0.011272 7.91180 13.84061 12.55890 0.002268 -0.000235 0.010188 3.79915 5.92628 12.55890 -0.002268 0.000235 0.010188 5.15870 16.92863 9.79151 -0.004502 0.018131 0.007207 6.55225 2.83827 9.79151 0.004502 -0.018131 0.007207 7.08737 2.78624 19.59081 -0.000434 -0.000373 0.003063 4.62359 16.98066 19.59081 0.000434 0.000373 0.003063 4.25168 6.98853 17.81967 -0.003519 -0.008437 0.004177 7.45927 12.77837 17.81967 0.003519 0.008437 0.004177 8.25332 12.85911 11.37798 0.001906 -0.004417 0.001840 3.45763 6.90779 11.37798 -0.001906 0.004417 0.001840 8.21747 5.92773 6.48484 -0.005498 -0.007046 -0.001227 3.49348 13.83916 6.48484 0.005498 0.007046 -0.001227 9.29046 15.96994 14.57171 0.004367 -0.004937 0.004492 2.42049 3.79696 14.57171 -0.004367 0.004937 0.004492 9.50131 6.78701 6.85698 0.009004 0.000034 0.005702 2.20964 12.97988 6.85698 -0.009004 -0.000034 0.005702 10.68373 16.69438 14.76999 0.003150 -0.002025 0.005059 1.02723 3.07252 14.76999 -0.003150 0.002025 0.005059 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.056428 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2153640811 eV energy without entropy= -1372.2153640811 energy(sigma->0) = -1372.21536408 d Force =-0.6219772E-04[-0.190E-03, 0.653E-04] d Energy =-0.3820165E-04-0.240E-04 d Force =-0.5560012E+01[-0.556E+01,-0.556E+01] d Ewald =-0.5560012E+01-0.492E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.1869172E-03 (-0.5707352E-02) number of electron 1119.9999997 magnetization augmentation part 70.0384372 magnetization free energy = -0.135031552939E+04 energy without entropy= -0.135031552939E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1296654E-03 (-0.1433339E-03) number of electron 1119.9999997 magnetization augmentation part 70.0385428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9497 0.9497 free energy = -0.135031565905E+04 energy without entropy= -0.135031565905E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.7856434E-05 (-0.2710576E-05) number of electron 1119.9999997 magnetization augmentation part 70.0385428 magnetization free energy = -0.135031565119E+04 energy without entropy= -0.135031565119E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5071 2 -39.5071 3 -38.0403 4 -38.0403 5 -39.1821 6 -39.1821 7 -37.6704 8 -37.6704 9 -37.9902 10 -37.9902 11 -37.2409 12 -37.2409 13 -37.0118 14 -37.0118 15 -38.5080 16 -38.5080 17 -41.7553 18 -43.8105 19 -43.3691 20 -41.9127 21 -42.3247 22 -42.3247 23 -41.1509 24 -41.1509 25 -42.1511 26 -42.1511 27 -41.1087 28 -41.1087 29 -40.9411 30 -40.9411 31 -42.6291 32 -42.6291 33 -98.1743 34 -98.1743 35 -97.3214 36 -97.3214 37 -96.4912 38 -96.4912 39 -98.9265 40 -98.9265 41 -98.2737 42 -98.2737 43 -96.3388 44 -96.3388 45 -96.9228 46 -96.9228 47 -98.1409 48 -98.1409 49 -97.1186 50 -97.1186 51 -96.3708 52 -96.3708 53 -96.6107 54 -96.6107 55 -95.9707 56 -95.9707 57 -95.9068 58 -95.9068 59 -95.7837 60 -95.7837 61 -94.4028 62 -94.4028 63 -97.2601 64 -97.2601 65 -77.7701 66 -77.7701 67 -76.1913 68 -76.1913 69 -76.4653 70 -76.4653 71 -77.8887 72 -77.8887 73 -77.8637 74 -77.8637 75 -76.7957 76 -76.7957 77 -76.3746 78 -76.3746 79 -78.3506 80 -78.3506 81 -77.6402 82 -77.6402 83 -76.8333 84 -76.8333 85 -76.1318 86 -76.1318 87 -78.4363 88 -78.4363 89 -77.6435 90 -77.6435 91 -76.9720 92 -76.9720 93 -75.6919 94 -75.6919 95 -78.7033 96 -78.7033 97 -78.1262 98 -78.1262 99 -75.6929 100 -75.6929 101 -76.6886 102 -76.6886 103 -77.6727 104 -77.6727 105 -77.8639 106 -77.8639 107 -76.1970 108 -76.1970 109 -76.5206 110 -76.5206 111 -77.8440 112 -77.8440 113 -77.7867 114 -77.7867 115 -76.9171 116 -76.9171 117 -76.2044 118 -76.2044 119 -78.4979 120 -78.4979 121 -77.6630 122 -77.6630 123 -75.7701 124 -75.7701 125 -76.2786 126 -76.2786 127 -77.4738 128 -77.4738 129 -79.6727 130 -79.6727 131 -78.3870 132 -78.3870 133 -79.3311 134 -79.3311 135 -77.6683 136 -77.6683 137 -78.8242 138 -78.8242 139 -77.0994 140 -77.0994 141 -77.5911 142 -77.5911 143 -77.8714 144 -77.8714 145 -77.3067 146 -77.3067 147 -77.5448 148 -77.5448 149 -76.1288 150 -76.1288 151 -79.0618 152 -79.0618 153 -78.3699 154 -78.3699 155 -76.8337 156 -76.8337 157 -77.7827 158 -77.7827 159 -77.8915 160 -77.8915 161 -78.5359 162 -78.5359 163 -77.3750 164 -77.3750 165 -77.2179 166 -77.2179 167 -78.0603 168 -78.0603 169 -78.8770 170 -78.8770 171 -77.6582 172 -77.6582 173 -42.7178 174 -42.7178 175 -41.7614 176 -41.7614 177 -43.3197 178 -43.3197 179 -41.6243 180 -41.6243 181 -42.2334 182 -42.2334 183 -40.6273 184 -40.6273 185 -42.8557 186 -42.8557 187 -41.0528 188 -41.0528 189 -42.3663 190 -42.3663 191 -39.5581 192 -39.5581 193 -40.7772 194 -40.7772 195 -40.8835 196 -40.8835 197 -42.0941 198 -42.0941 199 -41.1758 200 -41.1758 201 -41.3292 202 -41.3292 203 -41.2056 204 -41.2056 205 -40.7784 206 -40.7784 207 -40.7621 208 -40.7621 209 -39.4306 210 -39.4306 211 -42.6262 212 -42.6262 213 -40.6316 214 -40.6316 215 -41.0430 216 -41.0430 217 -39.5307 218 -39.5307 219 -42.4600 220 -42.4600 221 -42.0610 222 -42.0610 223 -40.8598 224 -40.8598 225 -41.1542 226 -41.1542 227 -41.5097 228 -41.5097 229 -41.8096 230 -41.8096 231 -39.7714 232 -39.7714 233 -41.4589 234 -41.4589 235 -41.1089 236 -41.1089 237 -42.1110 238 -42.1110 239 -41.4599 240 -41.4599 241 -40.9330 242 -40.9330 243 -41.3421 244 -41.3421 245 -41.8844 246 -41.8844 247 -40.2121 248 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11.71260 -0.002583 0.003834 0.008929 6.73071 5.67817 11.71260 0.002583 -0.003834 0.008929 3.63401 19.21128 12.33336 -0.002088 -0.004623 -0.000182 8.07694 0.55562 12.33336 0.002088 0.004623 -0.000182 8.17402 0.70514 16.80343 -0.000009 -0.005531 0.000629 3.53694 19.06176 16.80343 0.000009 0.005531 0.000629 2.74404 9.07191 20.27063 0.003051 0.000195 0.015280 8.96691 10.69499 20.27063 -0.003051 -0.000195 0.015280 9.18629 10.54254 8.64467 0.003459 0.003602 -0.003774 2.52466 9.22436 8.64467 -0.003459 -0.003602 -0.003774 8.29215 19.17034 8.88621 -0.005645 0.001014 0.001491 3.41880 0.59656 8.88621 0.005645 -0.001014 0.001491 3.06879 0.87775 20.30589 -0.005724 0.001824 0.000724 8.64216 18.88915 20.30589 0.005724 -0.001824 0.000724 7.30100 9.27959 16.71951 -0.000515 -0.003791 0.005463 4.40996 10.48731 16.71951 0.000515 0.003791 0.005463 4.30505 10.33088 12.30463 0.003279 0.006558 0.008119 7.40591 9.43602 12.30463 -0.003279 -0.006558 0.008119 5.22095 16.01391 9.42984 0.004506 -0.010480 -0.001887 6.49000 3.75299 9.42984 -0.004506 0.010480 -0.001887 6.67373 3.67972 19.79095 -0.002139 0.004593 -0.000358 5.03722 16.08718 19.79095 0.002139 -0.004593 -0.000358 4.15964 6.03707 17.54069 0.001728 0.006534 0.003357 7.55131 13.72983 17.54069 -0.001728 -0.006534 0.003357 7.84597 13.74124 11.56780 -0.004883 0.005534 -0.013640 3.86498 6.02566 11.56780 0.004883 -0.005534 -0.013640 8.51660 6.82872 6.76672 -0.001279 -0.001325 0.001884 3.19435 12.93818 6.76672 0.001279 0.001325 0.001884 9.80460 16.77280 14.31011 -0.003489 0.010596 -0.002274 1.90635 2.99410 14.31011 0.003489 -0.010596 -0.002274 3.99627 18.10003 6.22100 0.001883 0.009818 -0.004212 7.71468 1.66687 6.22100 -0.001883 -0.009818 -0.004212 3.15682 8.12765 14.44274 -0.004705 -0.002500 0.002390 8.55413 11.63925 14.44274 0.004705 0.002500 0.002390 4.60225 19.55440 6.34546 0.008112 0.006191 -0.014984 7.10870 0.21250 6.34546 -0.008112 -0.006191 -0.014984 3.54708 9.39011 15.27517 -0.003008 -0.001372 0.002863 8.16387 10.37679 15.27517 0.003008 0.001372 0.002863 7.95888 8.35901 6.40950 0.002006 -0.008953 0.005791 3.75207 11.40789 6.40950 -0.002006 0.008953 0.005791 9.22128 18.28779 14.50087 0.004151 0.014876 -0.000482 2.48967 1.47910 14.50087 -0.004151 -0.014876 -0.000482 8.34749 9.76183 6.98837 -0.003767 -0.003757 0.004353 3.36346 10.00507 6.98837 0.003767 0.003757 0.004353 9.42961 19.58964 15.38419 0.003518 0.001984 -0.006036 2.28134 0.17726 15.38419 -0.003518 -0.001984 -0.006036 8.73011 14.69233 8.88227 0.000445 0.006259 -0.001922 2.98084 5.07456 8.88227 -0.000445 -0.006259 -0.001922 3.32986 4.90340 20.28111 -0.002277 -0.002942 -0.008257 8.38110 14.86350 20.28111 0.002277 0.002942 -0.008257 7.72618 4.77609 16.90004 -0.012006 0.008522 0.002388 3.98477 14.99080 16.90004 0.012006 -0.008522 0.002388 4.34186 14.82459 12.00158 0.005828 -0.003724 -0.000859 7.36909 4.94230 12.00158 -0.005828 0.003724 -0.000859 8.03429 16.05843 8.51975 0.002547 0.000581 -0.000948 3.67667 3.70847 8.51975 -0.002547 -0.000581 -0.000948 4.52195 3.93905 20.73344 0.008682 -0.008023 0.009533 7.18900 15.82785 20.73344 -0.008682 0.008023 0.009533 6.85310 6.04073 16.51877 -0.006767 0.000238 0.000049 4.85786 13.72617 16.51877 0.006767 -0.000238 0.000049 5.12523 13.55371 12.54290 -0.000939 -0.000120 -0.002765 6.58573 6.21319 12.54290 0.000939 0.000120 -0.002765 3.41013 18.25837 12.47311 -0.005278 -0.006351 -0.007087 8.30082 1.50852 12.47311 0.005278 0.006351 -0.007087 9.07330 0.87143 17.20837 0.005075 0.000978 0.001281 2.63765 18.89547 17.20837 -0.005075 -0.000978 0.001281 2.30970 8.18027 20.33100 -0.015002 -0.016962 -0.004546 9.40125 11.58663 20.33100 0.015002 0.016962 -0.004546 10.08790 10.70944 9.00903 -0.008050 0.001070 0.000704 1.62305 9.05746 9.00903 0.008050 -0.001070 0.000704 4.07417 19.54199 13.16181 0.002023 0.007960 0.003819 7.63679 0.22491 13.16181 -0.002023 -0.007960 0.003819 7.95103 1.61903 16.50650 0.002764 0.003084 0.000036 3.75992 18.14787 16.50650 -0.002764 -0.003084 0.000036 3.58468 8.93622 20.78033 0.008393 0.006960 -0.000706 8.12627 10.83068 20.78033 -0.008393 -0.006960 -0.000706 8.94007 11.44850 8.33551 0.007268 -0.006106 0.000562 2.77088 8.31840 8.33551 -0.007268 0.006106 0.000562 7.41464 18.87133 9.21072 -0.003852 -0.003927 -0.004543 4.29632 0.89557 9.21072 0.003852 0.003927 -0.004543 3.67110 1.63566 20.21114 -0.001192 0.005112 -0.002457 8.03985 18.13124 20.21114 0.001192 -0.005112 -0.002457 6.43434 8.95636 17.07189 -0.000383 0.002465 -0.003383 5.27661 10.81054 17.07189 0.000383 -0.002465 -0.003383 4.68458 11.13610 12.71847 0.004328 0.012371 -0.006359 7.02637 8.63079 12.71847 -0.004328 -0.012371 -0.006359 8.54032 18.48742 8.21682 -0.002803 0.003547 -0.001321 3.17063 1.27947 8.21682 0.002803 -0.003547 -0.001321 2.22098 1.21374 20.73347 0.007679 0.004649 0.004311 9.48998 18.55316 20.73347 -0.007679 -0.004649 0.004311 7.70356 8.51191 16.26512 0.002907 -0.001365 0.000124 4.00739 11.25499 16.26512 -0.002907 0.001365 0.000124 3.87945 9.84662 13.06472 -0.007479 -0.014725 0.002248 7.83150 9.92028 13.06472 0.007479 0.014725 0.002248 4.88374 16.05195 8.50505 -0.007439 0.003634 -0.002628 6.82722 3.71495 8.50505 0.007439 -0.003634 -0.002628 7.31124 4.07519 20.40705 0.010772 -0.007394 -0.011528 4.39971 15.69171 20.40705 -0.010772 0.007394 -0.011528 3.92295 6.03709 16.58810 -0.003452 -0.005496 -0.004415 7.78800 13.72981 16.58810 0.003452 0.005496 -0.004415 7.91168 13.84059 12.55900 0.002165 -0.000486 0.008095 3.79927 5.92631 12.55900 -0.002165 0.000486 0.008095 5.15876 16.92863 9.79151 -0.003746 0.012844 0.005841 6.55219 2.83826 9.79151 0.003746 -0.012844 0.005841 7.08771 2.78643 19.59093 -0.000964 -0.000400 0.002920 4.62325 16.98047 19.59093 0.000964 0.000400 0.002920 4.25197 6.98855 17.81968 -0.003602 -0.005436 0.004571 7.45898 12.77835 17.81968 0.003602 0.005436 0.004571 8.25341 12.85912 11.37800 0.000730 -0.002579 0.002147 3.45754 6.90777 11.37800 -0.000730 0.002579 0.002147 8.21736 5.92780 6.48485 -0.005066 -0.004971 -0.000727 3.49360 13.83910 6.48485 0.005066 0.004971 -0.000727 9.29037 15.96944 14.57155 0.005249 -0.002593 0.003938 2.42058 3.79745 14.57155 -0.005249 0.002593 0.003938 9.50133 6.78709 6.85660 0.007499 0.000295 0.005982 2.20962 12.97981 6.85660 -0.007499 -0.000295 0.005982 10.68352 16.69412 14.76977 0.003947 -0.001737 0.005347 1.02743 3.07278 14.76977 -0.003947 0.001737 0.005347 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.040954 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2154141072 eV energy without entropy= -1372.2154141072 energy(sigma->0) = -1372.21541411 d Force = 0.6211920E-04[-0.169E-04, 0.141E-03] d Energy = 0.5002616E-04 0.121E-04 d Force = 0.4135738E+01[ 0.414E+01, 0.414E+01] d Ewald = 0.4135737E+01 0.505E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.2543628E-03 (-0.9421769E-02) number of electron 1119.9999997 magnetization augmentation part 70.0385808 magnetization free energy = -0.135031540469E+04 energy without entropy= -0.135031540469E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2306633E-03 (-0.2560411E-03) number of electron 1119.9999997 magnetization augmentation part 70.0382867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9232 0.9232 free energy = -0.135031563535E+04 energy without entropy= -0.135031563535E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1439165E-04 (-0.5399232E-05) number of electron 1119.9999997 magnetization augmentation part 70.0384161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 1.0571 1.8312 free energy = -0.135031562096E+04 energy without entropy= -0.135031562096E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1589011E-05 (-0.4374509E-05) number of electron 1119.9999997 magnetization augmentation part 70.0384161 magnetization free energy = -0.135031561937E+04 energy without entropy= -0.135031561937E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5065 2 -39.5065 3 -38.0411 4 -38.0411 5 -39.1814 6 -39.1814 7 -37.6705 8 -37.6705 9 -37.9909 10 -37.9909 11 -37.2411 12 -37.2411 13 -37.0117 14 -37.0117 15 -38.5088 16 -38.5088 17 -41.7574 18 -43.8099 19 -43.3668 20 -41.9107 21 -42.3247 22 -42.3247 23 -41.1509 24 -41.1509 25 -42.1524 26 -42.1524 27 -41.1100 28 -41.1100 29 -40.9412 30 -40.9412 31 -42.6298 32 -42.6298 33 -98.1750 34 -98.1750 35 -97.3222 36 -97.3222 37 -96.4913 38 -96.4913 39 -98.9271 40 -98.9271 41 -98.2738 42 -98.2738 43 -96.3374 44 -96.3374 45 -96.9228 46 -96.9228 47 -98.1418 48 -98.1418 49 -97.1181 50 -97.1181 51 -96.3710 52 -96.3710 53 -96.6104 54 -96.6104 55 -95.9712 56 -95.9712 57 -95.9081 58 -95.9081 59 -95.7847 60 -95.7847 61 -94.4036 62 -94.4036 63 -97.2600 64 -97.2600 65 -77.7721 66 -77.7721 67 -76.1928 68 -76.1928 69 -76.4652 70 -76.4652 71 -77.8898 72 -77.8898 73 -77.8645 74 -77.8645 75 -76.7962 76 -76.7962 77 -76.3745 78 -76.3745 79 -78.3506 80 -78.3506 81 -77.6408 82 -77.6408 83 -76.8347 84 -76.8347 85 -76.1315 86 -76.1315 87 -78.4387 88 -78.4387 89 -77.6454 90 -77.6454 91 -76.9737 92 -76.9737 93 -75.6934 94 -75.6934 95 -78.7025 96 -78.7025 97 -78.1242 98 -78.1242 99 -75.6913 100 -75.6913 101 -76.6876 102 -76.6876 103 -77.6708 104 -77.6708 105 -77.8652 106 -77.8652 107 -76.1969 108 -76.1969 109 -76.5222 110 -76.5222 111 -77.8446 112 -77.8446 113 -77.7864 114 -77.7864 115 -76.9173 116 -76.9173 117 -76.2034 118 -76.2034 119 -78.4980 120 -78.4980 121 -77.6636 122 -77.6636 123 -75.7678 124 -75.7678 125 -76.2788 126 -76.2788 127 -77.4755 128 -77.4755 129 -79.6721 130 -79.6721 131 -78.3868 132 -78.3868 133 -79.3308 134 -79.3308 135 -77.6699 136 -77.6699 137 -78.8246 138 -78.8246 139 -77.0986 140 -77.0986 141 -77.5913 142 -77.5913 143 -77.8717 144 -77.8717 145 -77.3075 146 -77.3075 147 -77.5459 148 -77.5459 149 -76.1287 150 -76.1287 151 -79.0624 152 -79.0624 153 -78.3696 154 -78.3696 155 -76.8344 156 -76.8344 157 -77.7830 158 -77.7830 159 -77.8917 160 -77.8917 161 -78.5363 162 -78.5363 163 -77.3750 164 -77.3750 165 -77.2188 166 -77.2188 167 -78.0600 168 -78.0600 169 -78.8769 170 -78.8769 171 -77.6585 172 -77.6585 173 -42.7183 174 -42.7183 175 -41.7615 176 -41.7615 177 -43.3188 178 -43.3188 179 -41.6228 180 -41.6228 181 -42.2328 182 -42.2328 183 -40.6291 184 -40.6291 185 -42.8569 186 -42.8569 187 -41.0539 188 -41.0539 189 -42.3662 190 -42.3662 191 -39.5546 192 -39.5546 193 -40.7790 194 -40.7790 195 -40.8821 196 -40.8821 197 -42.0949 198 -42.0949 199 -41.1741 200 -41.1741 201 -41.3295 202 -41.3295 203 -41.2058 204 -41.2058 205 -40.7787 206 -40.7787 207 -40.7640 208 -40.7640 209 -39.4278 210 -39.4278 211 -42.6275 212 -42.6275 213 -40.6312 214 -40.6312 215 -41.0420 216 -41.0420 217 -39.5318 218 -39.5318 219 -42.4604 220 -42.4604 221 -42.0613 222 -42.0613 223 -40.8597 224 -40.8597 225 -41.1548 226 -41.1548 227 -41.5093 228 -41.5093 229 -41.8091 230 -41.8091 231 -39.7719 232 -39.7719 233 -41.4585 234 -41.4585 235 -41.1089 236 -41.1089 237 -42.1114 238 -42.1114 239 -41.4611 240 -41.4611 241 -40.9354 242 -40.9354 243 -41.3404 244 -41.3404 245 -41.8839 246 -41.8839 247 -40.2127 248 -40.2127 249 -40.3684 250 -40.3684 251 -41.4524 252 -41.4524 253 -42.3990 254 -42.3990 255 -41.2683 256 -41.2683 257 -42.3863 258 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-23.3782 2.00000 43 -23.2674 2.00000 44 -23.2328 2.00000 45 -23.1847 2.00000 46 -23.1835 2.00000 47 -23.1649 2.00000 48 -23.1364 2.00000 49 -23.1171 2.00000 50 -23.0602 2.00000 51 -23.0593 2.00000 52 -23.0577 2.00000 53 -23.0405 2.00000 54 -22.9916 2.00000 55 -22.7749 2.00000 56 -22.7717 2.00000 57 -22.5755 2.00000 58 -22.5539 2.00000 59 -22.5466 2.00000 60 -22.5271 2.00000 61 -22.5162 2.00000 62 -22.5110 2.00000 63 -22.4999 2.00000 64 -22.4897 2.00000 65 -22.4771 2.00000 66 -22.4518 2.00000 67 -22.4462 2.00000 68 -22.4167 2.00000 69 -22.4124 2.00000 70 -22.3765 2.00000 71 -22.3709 2.00000 72 -22.3656 2.00000 73 -22.3651 2.00000 74 -22.3557 2.00000 75 -22.3511 2.00000 76 -22.3246 2.00000 77 -22.3089 2.00000 78 -22.2927 2.00000 79 -22.2851 2.00000 80 -22.2839 2.00000 81 -22.2769 2.00000 82 -22.2443 2.00000 83 -22.2441 2.00000 84 -22.2311 2.00000 85 -22.2079 2.00000 86 -22.2043 2.00000 87 -22.0912 2.00000 88 -22.0684 2.00000 89 -22.0670 2.00000 90 -22.0514 2.00000 91 -21.8864 2.00000 92 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-0.005027 -0.005975 0.007552 7.84598 13.74130 11.56761 -0.003337 0.004628 -0.004937 3.86497 6.02560 11.56761 0.003337 -0.004628 -0.004937 8.51665 6.82852 6.76686 0.000340 0.000963 0.002267 3.19430 12.93837 6.76686 -0.000340 -0.000963 0.002267 9.80479 16.77343 14.31042 0.001157 0.006826 -0.000436 1.90616 2.99347 14.31042 -0.001157 -0.006826 -0.000436 3.99655 18.10039 6.22053 0.001326 0.006328 -0.003751 7.71440 1.66650 6.22053 -0.001326 -0.006328 -0.003751 3.15652 8.12769 14.44245 -0.004664 -0.002396 0.002387 8.55443 11.63921 14.44245 0.004664 0.002396 0.002387 4.60213 19.55494 6.34348 0.005362 0.005517 -0.014594 7.10882 0.21196 6.34348 -0.005362 -0.005517 -0.014594 3.54674 9.38986 15.27542 -0.005039 -0.002633 -0.001960 8.16421 10.37704 15.27542 0.005039 0.002633 -0.001960 7.95891 8.35890 6.40983 0.001730 -0.006718 0.005523 3.75204 11.40800 6.40983 -0.001730 0.006718 0.005523 9.22145 18.28833 14.50088 0.005230 0.010236 -0.000840 2.48951 1.47857 14.50088 -0.005230 -0.010236 -0.000840 8.34747 9.76174 6.98866 -0.000248 -0.001650 0.007485 3.36348 10.00515 6.98866 0.000248 0.001650 0.007485 9.42990 19.59015 15.38400 0.002397 0.001663 -0.006820 2.28105 0.17675 15.38400 -0.002397 -0.001663 -0.006820 8.73034 14.69294 8.88224 0.000309 0.005669 -0.001856 2.98061 5.07396 8.88224 -0.000309 -0.005669 -0.001856 3.32974 4.90290 20.28132 0.002791 -0.007704 -0.010923 8.38121 14.86400 20.28132 -0.002791 0.007704 -0.010923 7.72563 4.77615 16.89998 -0.008079 0.005575 0.000883 3.98533 14.99075 16.89998 0.008079 -0.005575 0.000883 4.34191 14.82472 12.00169 0.009077 -0.007435 -0.002688 7.36905 4.94217 12.00169 -0.009077 0.007435 -0.002688 8.03445 16.05899 8.51978 0.002236 0.000401 -0.001045 3.67650 3.70790 8.51978 -0.002236 -0.000401 -0.001045 4.52242 3.93869 20.73351 0.005497 -0.005680 0.004552 7.18854 15.82821 20.73351 -0.005497 0.005680 0.004552 6.85270 6.04080 16.51869 -0.006169 -0.000592 0.000956 4.85826 13.72610 16.51869 0.006169 0.000592 0.000956 5.12548 13.55393 12.54306 -0.000674 -0.000376 -0.003201 6.58547 6.21297 12.54306 0.000674 0.000376 -0.003201 3.40990 18.25835 12.47313 -0.004412 -0.003963 -0.007220 8.30106 1.50855 12.47313 0.004412 0.003963 -0.007220 9.07341 0.87130 17.20877 0.006200 0.000756 0.001779 2.63754 18.89559 17.20877 -0.006200 -0.000756 0.001779 2.30960 8.18013 20.33072 -0.009949 -0.008716 -0.004209 9.40135 11.58677 20.33072 0.009949 0.008716 -0.004209 10.08772 10.70950 9.00870 -0.005535 0.000809 0.002001 1.62324 9.05739 9.00870 0.005535 -0.000809 0.002001 4.07398 19.54208 13.16195 0.000615 0.006200 0.000588 7.63697 0.22482 13.16195 -0.000615 -0.006200 0.000588 7.95166 1.61941 16.50691 0.002712 -0.000661 0.000783 3.75929 18.14749 16.50691 -0.002712 0.000661 0.000783 3.58462 8.93626 20.78031 0.011114 0.005942 0.001487 8.12633 10.83064 20.78031 -0.011114 -0.005942 0.001487 8.93973 11.44835 8.33544 0.006807 -0.005691 0.000558 2.77122 8.31855 8.33544 -0.006807 0.005691 0.000558 7.41458 18.87135 9.21078 -0.004959 -0.004611 -0.004209 4.29637 0.89554 9.21078 0.004959 0.004611 -0.004209 3.67120 1.63623 20.21062 -0.003283 0.002167 -0.002006 8.03976 18.13067 20.21062 0.003283 -0.002167 -0.002006 6.43443 8.95636 17.07180 -0.000925 0.002169 -0.003195 5.27652 10.81054 17.07180 0.000925 -0.002169 -0.003195 4.68471 11.13646 12.71828 0.002921 0.009506 -0.006447 7.02625 8.63043 12.71828 -0.002921 -0.009506 -0.006447 8.54004 18.48759 8.21650 -0.002690 0.003842 -0.001104 3.17091 1.27931 8.21650 0.002690 -0.003842 -0.001104 2.22132 1.21414 20.73338 0.006822 0.003713 0.004539 9.48963 18.55276 20.73338 -0.006822 -0.003713 0.004539 7.70376 8.51214 16.26495 0.001697 0.000347 0.001571 4.00719 11.25476 16.26495 -0.001697 -0.000347 0.001571 3.87968 9.84680 13.06474 -0.007558 -0.014158 0.002413 7.83127 9.92010 13.06474 0.007558 0.014158 0.002413 4.88344 16.05191 8.50513 -0.007384 0.004106 -0.003153 6.82751 3.71499 8.50513 0.007384 -0.004106 -0.003153 7.31231 4.07489 20.40605 0.015650 -0.003917 -0.006279 4.39864 15.69200 20.40605 -0.015650 0.003917 -0.006279 3.92261 6.03704 16.58820 -0.004290 -0.005237 -0.008720 7.78834 13.72986 16.58820 0.004290 0.005237 -0.008720 7.91186 13.84062 12.55897 0.001368 -0.000122 0.002105 3.79910 5.92628 12.55897 -0.001368 0.000122 0.002105 5.15864 16.92878 9.79158 -0.003079 0.007965 0.003619 6.55231 2.83812 9.79158 0.003079 -0.007965 0.003619 7.08726 2.78618 19.59081 -0.001526 0.001493 0.002914 4.62369 16.98071 19.59081 0.001526 -0.001493 0.002914 4.25156 6.98846 17.81973 -0.003444 -0.004930 0.004504 7.45940 12.77844 17.81973 0.003444 0.004930 0.004504 8.25330 12.85907 11.37800 0.000200 -0.002027 0.001237 3.45765 6.90783 11.37800 -0.000200 0.002027 0.001237 8.21745 5.92766 6.48483 -0.004722 -0.005708 -0.000781 3.49351 13.83924 6.48483 0.004722 0.005708 -0.000781 9.29055 15.97004 14.57180 0.005280 -0.002221 0.003120 2.42040 3.79686 14.57180 -0.005280 0.002221 0.003120 9.50140 6.78699 6.85715 0.005421 -0.000268 0.005068 2.20956 12.97990 6.85715 -0.005421 0.000268 0.005068 10.68383 16.69443 14.77011 -0.000778 -0.000949 0.002521 1.02712 3.07247 14.77011 0.000778 0.000949 0.002521 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.055344 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2158290834 eV energy without entropy= -1372.2158290834 energy(sigma->0) = -1372.21582908 d Force = 0.4009479E-03[ 0.288E-03, 0.514E-03] d Energy = 0.4149761E-03-0.140E-04 d Force =-0.4780507E+01[-0.478E+01,-0.478E+01] d Ewald =-0.4780507E+01-0.485E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000415 1 .order -0.000401 -0.000514 -0.000288 (g-gl).g = 0.223E-02 g.g = 0.204E-02 gl.gl = 0.314E-02 g(Force) = 0.204E-02 g(Stress)= 0.000E+00 ortho = 0.125E-03 gamma = 0.71158 trial = 0.24077 opt step = 0.54800 (harmonic = 0.54800) maximal distance =0.00244736 next E = -1372.215999 (d E = -0.00058) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.6160959E-03 (-0.1520220E-01) number of electron 1119.9999997 magnetization augmentation part 70.0387186 magnetization free energy = -0.135031500486E+04 energy without entropy= -0.135031500486E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3577534E-03 (-0.4047706E-03) number of electron 1119.9999997 magnetization augmentation part 70.0382947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 0.9570 free energy = -0.135031536262E+04 energy without entropy= -0.135031536262E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2016603E-04 (-0.9179559E-05) number of electron 1119.9999997 magnetization augmentation part 70.0384657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4674 1.0462 1.8886 free energy = -0.135031534245E+04 energy without entropy= -0.135031534245E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.9481300E-06 (-0.7266787E-05) number of electron 1119.9999997 magnetization augmentation part 70.0384657 magnetization free energy = -0.135031534150E+04 energy without entropy= -0.135031534150E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5057 2 -39.5057 3 -38.0422 4 -38.0422 5 -39.1804 6 -39.1804 7 -37.6708 8 -37.6708 9 -37.9919 10 -37.9919 11 -37.2414 12 -37.2414 13 -37.0121 14 -37.0121 15 -38.5099 16 -38.5099 17 -41.7600 18 -43.8088 19 -43.3643 20 -41.9087 21 -42.3249 22 -42.3249 23 -41.1513 24 -41.1513 25 -42.1540 26 -42.1540 27 -41.1119 28 -41.1119 29 -40.9413 30 -40.9413 31 -42.6305 32 -42.6305 33 -98.1757 34 -98.1757 35 -97.3233 36 -97.3233 37 -96.4917 38 -96.4917 39 -98.9276 40 -98.9276 41 -98.2742 42 -98.2742 43 -96.3352 44 -96.3352 45 -96.9229 46 -96.9229 47 -98.1434 48 -98.1434 49 -97.1173 50 -97.1173 51 -96.3715 52 -96.3715 53 -96.6100 54 -96.6100 55 -95.9721 56 -95.9721 57 -95.9101 58 -95.9101 59 -95.7863 60 -95.7863 61 -94.4049 62 -94.4049 63 -97.2598 64 -97.2598 65 -77.7744 66 -77.7744 67 -76.1940 68 -76.1940 69 -76.4654 70 -76.4654 71 -77.8916 72 -77.8916 73 -77.8655 74 -77.8655 75 -76.7968 76 -76.7968 77 -76.3748 78 -76.3748 79 -78.3509 80 -78.3509 81 -77.6414 82 -77.6414 83 -76.8365 84 -76.8365 85 -76.1313 86 -76.1313 87 -78.4424 88 -78.4424 89 -77.6481 90 -77.6481 91 -76.9764 92 -76.9764 93 -75.6953 94 -75.6953 95 -78.7008 96 -78.7008 97 -78.1214 98 -78.1214 99 -75.6891 100 -75.6891 101 -76.6869 102 -76.6869 103 -77.6681 104 -77.6681 105 -77.8671 106 -77.8671 107 -76.1964 108 -76.1964 109 -76.5239 110 -76.5239 111 -77.8461 112 -77.8461 113 -77.7860 114 -77.7860 115 -76.9176 116 -76.9176 117 -76.2025 118 -76.2025 119 -78.4978 120 -78.4978 121 -77.6642 122 -77.6642 123 -75.7640 124 -75.7640 125 -76.2791 126 -76.2791 127 -77.4784 128 -77.4784 129 -79.6717 130 -79.6717 131 -78.3869 132 -78.3869 133 -79.3300 134 -79.3300 135 -77.6723 136 -77.6723 137 -78.8251 138 -78.8251 139 -77.0976 140 -77.0976 141 -77.5919 142 -77.5919 143 -77.8724 144 -77.8724 145 -77.3086 146 -77.3086 147 -77.5471 148 -77.5471 149 -76.1287 150 -76.1287 151 -79.0631 152 -79.0631 153 -78.3690 154 -78.3690 155 -76.8346 156 -76.8346 157 -77.7837 158 -77.7837 159 -77.8922 160 -77.8922 161 -78.5370 162 -78.5370 163 -77.3749 164 -77.3749 165 -77.2200 166 -77.2200 167 -78.0600 168 -78.0600 169 -78.8766 170 -78.8766 171 -77.6591 172 -77.6591 173 -42.7192 174 -42.7192 175 -41.7623 176 -41.7623 177 -43.3177 178 -43.3177 179 -41.6215 180 -41.6215 181 -42.2314 182 -42.2314 183 -40.6323 184 -40.6323 185 -42.8577 186 -42.8577 187 -41.0556 188 -41.0556 189 -42.3664 190 -42.3664 191 -39.5506 192 -39.5506 193 -40.7819 194 -40.7819 195 -40.8808 196 -40.8808 197 -42.0959 198 -42.0959 199 -41.1711 200 -41.1711 201 -41.3295 202 -41.3295 203 -41.2063 204 -41.2063 205 -40.7794 206 -40.7794 207 -40.7659 208 -40.7659 209 -39.4249 210 -39.4249 211 -42.6293 212 -42.6293 213 -40.6305 214 -40.6305 215 -41.0409 216 -41.0409 217 -39.5337 218 -39.5337 219 -42.4610 220 -42.4610 221 -42.0614 222 -42.0614 223 -40.8582 224 -40.8582 225 -41.1558 226 -41.1558 227 -41.5090 228 -41.5090 229 -41.8082 230 -41.8082 231 -39.7719 232 -39.7719 233 -41.4582 234 -41.4582 235 -41.1093 236 -41.1093 237 -42.1118 238 -42.1118 239 -41.4624 240 -41.4624 241 -40.9382 242 -40.9382 243 -41.3383 244 -41.3383 245 -41.8831 246 -41.8831 247 -40.2137 248 -40.2137 249 -40.3699 250 -40.3699 251 -41.4524 252 -41.4524 253 -42.3991 254 -42.3991 255 -41.2686 256 -41.2686 257 -42.3853 258 -42.3853 259 -40.9672 260 -40.9672 E-fermi : -1.6319 XC(G=0): -5.0603 alpha+bet : -4.2727 Fermi energy: -1.6318859107 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2241 2.00000 2 -32.2241 2.00000 3 -31.9161 2.00000 4 -31.9161 2.00000 5 -31.2397 2.00000 6 -31.2397 2.00000 7 -30.7596 2.00000 8 -30.7596 2.00000 9 -30.7260 2.00000 10 -30.7260 2.00000 11 -30.4054 2.00000 12 -30.4054 2.00000 13 -29.9654 2.00000 14 -29.9654 2.00000 15 -29.7440 2.00000 16 -29.7440 2.00000 17 -27.3868 2.00000 18 -27.3436 2.00000 19 -26.6894 2.00000 20 -26.6439 2.00000 21 -26.6166 2.00000 22 -26.5618 2.00000 23 -26.5566 2.00000 24 -26.4906 2.00000 25 -25.7610 2.00000 26 -25.6957 2.00000 27 -25.3313 2.00000 28 -25.2580 2.00000 29 -24.8620 2.00000 30 -24.8029 2.00000 31 -24.7215 2.00000 32 -24.6706 2.00000 33 -24.2299 2.00000 34 -24.2062 2.00000 35 -24.0357 2.00000 36 -24.0006 2.00000 37 -23.7788 2.00000 38 -23.6755 2.00000 39 -23.4643 2.00000 40 -23.4624 2.00000 41 -23.3869 2.00000 42 -23.3777 2.00000 43 -23.2675 2.00000 44 -23.2326 2.00000 45 -23.1843 2.00000 46 -23.1841 2.00000 47 -23.1643 2.00000 48 -23.1391 2.00000 49 -23.1186 2.00000 50 -23.0605 2.00000 51 -23.0574 2.00000 52 -23.0573 2.00000 53 -23.0402 2.00000 54 -22.9911 2.00000 55 -22.7742 2.00000 56 -22.7709 2.00000 57 -22.5773 2.00000 58 -22.5560 2.00000 59 -22.5481 2.00000 60 -22.5294 2.00000 61 -22.5183 2.00000 62 -22.5112 2.00000 63 -22.4997 2.00000 64 -22.4918 2.00000 65 -22.4768 2.00000 66 -22.4516 2.00000 67 -22.4460 2.00000 68 -22.4162 2.00000 69 -22.4126 2.00000 70 -22.3786 2.00000 71 -22.3702 2.00000 72 -22.3656 2.00000 73 -22.3651 2.00000 74 -22.3554 2.00000 75 -22.3528 2.00000 76 -22.3212 2.00000 77 -22.3088 2.00000 78 -22.2936 2.00000 79 -22.2864 2.00000 80 -22.2850 2.00000 81 -22.2773 2.00000 82 -22.2456 2.00000 83 -22.2454 2.00000 84 -22.2312 2.00000 85 -22.2084 2.00000 86 -22.2048 2.00000 87 -22.0921 2.00000 88 -22.0690 2.00000 89 -22.0676 2.00000 90 -22.0524 2.00000 91 -21.8880 2.00000 92 -21.8876 2.00000 93 -21.8416 2.00000 94 -21.7993 2.00000 95 -21.6547 2.00000 96 -21.6508 2.00000 97 -21.6194 2.00000 98 -21.5629 2.00000 99 -21.5201 2.00000 100 -21.4926 2.00000 101 -21.4824 2.00000 102 -21.4730 2.00000 103 -21.4453 2.00000 104 -21.4194 2.00000 105 -21.1863 2.00000 106 -21.1771 2.00000 107 -21.1184 2.00000 108 -21.0923 2.00000 109 -21.0153 2.00000 110 -20.9644 2.00000 111 -20.9463 2.00000 112 -20.9007 2.00000 113 -20.6985 2.00000 114 -20.6546 2.00000 115 -20.6067 2.00000 116 -20.5942 2.00000 117 -20.5813 2.00000 118 -20.5643 2.00000 119 -20.5578 2.00000 120 -20.5388 2.00000 121 -20.4963 2.00000 122 -20.4510 2.00000 123 -20.4471 2.00000 124 -20.4326 2.00000 125 -16.8985 2.00000 126 -16.8982 2.00000 127 -16.7198 2.00000 128 -16.7192 2.00000 129 -16.3062 2.00000 130 -16.3054 2.00000 131 -15.9929 2.00000 132 -15.9928 2.00000 133 -15.7788 2.00000 134 -15.7786 2.00000 135 -15.6802 2.00000 136 -15.6798 2.00000 137 -15.6642 2.00000 138 -15.6637 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-0.001331 8.34745 9.76164 6.98902 0.004302 0.001072 0.011616 3.36350 10.00526 6.98902 -0.004302 -0.001072 0.011616 9.43027 19.59080 15.38377 0.000993 0.001410 -0.008196 2.28069 0.17610 15.38377 -0.000993 -0.001410 -0.008196 8.73064 14.69371 8.88222 0.000218 0.005069 -0.001844 2.98031 5.07319 8.88222 -0.000218 -0.005069 -0.001844 3.32959 4.90227 20.28158 0.009493 -0.014064 -0.014449 8.38136 14.86463 20.28158 -0.009493 0.014064 -0.014449 7.72492 4.77622 16.89989 -0.003354 0.001911 -0.001110 3.98603 14.99068 16.89989 0.003354 -0.001911 -0.001110 4.34196 14.82489 12.00182 0.013519 -0.012125 -0.005035 7.36899 4.94201 12.00182 -0.013519 0.012125 -0.005035 8.03467 16.05972 8.51983 0.001865 0.000288 -0.001228 3.67629 3.70718 8.51983 -0.001865 -0.000288 -0.001228 4.52301 3.93823 20.73361 0.001596 -0.003217 -0.001732 7.18794 15.82867 20.73361 -0.001596 0.003217 -0.001732 6.85219 6.04090 16.51860 -0.005601 -0.001540 0.001976 4.85877 13.72600 16.51860 0.005601 0.001540 0.001976 5.12581 13.55421 12.54327 -0.000100 -0.000509 -0.003866 6.58515 6.21269 12.54327 0.000100 0.000509 -0.003866 3.40959 18.25832 12.47315 -0.003313 -0.000678 -0.007477 8.30136 1.50858 12.47315 0.003313 0.000678 -0.007477 9.07355 0.87115 17.20929 0.008200 0.000487 0.002982 2.63740 18.89575 17.20929 -0.008200 -0.000487 0.002982 2.30947 8.17995 20.33037 -0.003393 0.002014 -0.003909 9.40148 11.58695 20.33037 0.003393 -0.002014 -0.003909 10.08748 10.70958 9.00828 -0.002326 0.000593 0.003569 1.62347 9.05732 9.00828 0.002326 -0.000593 0.003569 4.07375 19.54219 13.16214 -0.001161 0.004036 -0.003362 7.63720 0.22471 13.16214 0.001161 -0.004036 -0.003362 7.95246 1.61990 16.50743 0.002775 -0.005457 0.001965 3.75849 18.14700 16.50743 -0.002775 0.005457 0.001965 3.58454 8.93630 20.78028 0.014765 0.004587 0.004190 8.12641 10.83060 20.78028 -0.014765 -0.004587 0.004190 8.93930 11.44816 8.33535 0.006160 -0.005270 0.000455 2.77165 8.31874 8.33535 -0.006160 0.005270 0.000455 7.41450 18.87138 9.21085 -0.006389 -0.005459 -0.003909 4.29645 0.89551 9.21085 0.006389 0.005459 -0.003909 3.67132 1.63696 20.20995 -0.006168 -0.001609 -0.001555 8.03963 18.12993 20.20995 0.006168 0.001609 -0.001555 6.43454 8.95636 17.07169 -0.001582 0.001855 -0.003086 5.27642 10.81054 17.07169 0.001582 -0.001855 -0.003086 4.68486 11.13692 12.71803 0.001278 0.005935 -0.006837 7.02609 8.62997 12.71803 -0.001278 -0.005935 -0.006837 8.53967 18.48780 8.21610 -0.002644 0.004233 -0.000951 3.17128 1.27910 8.21610 0.002644 -0.004233 -0.000951 2.22177 1.21465 20.73328 0.005639 0.002672 0.004673 9.48918 18.55225 20.73328 -0.005639 -0.002672 0.004673 7.70403 8.51242 16.26473 0.000172 0.002691 0.003333 4.00693 11.25447 16.26473 -0.000172 -0.002691 0.003333 3.87998 9.84702 13.06476 -0.007540 -0.013118 0.002560 7.83097 9.91987 13.06476 0.007540 0.013118 0.002560 4.88307 16.05185 8.50523 -0.007302 0.004883 -0.003932 6.82788 3.71504 8.50523 0.007302 -0.004883 -0.003932 7.31369 4.07452 20.40478 0.022528 0.000617 0.000033 4.39727 15.69238 20.40478 -0.022528 -0.000617 0.000033 3.92219 6.03697 16.58832 -0.005671 -0.004956 -0.014220 7.78876 13.72992 16.58832 0.005671 0.004956 -0.014220 7.91208 13.84065 12.55894 0.000447 0.000380 -0.005566 3.79887 5.92624 12.55894 -0.000447 -0.000380 -0.005566 5.15848 16.92896 9.79167 -0.002323 0.001781 0.000746 6.55248 2.83794 9.79167 0.002323 -0.001781 0.000746 7.08670 2.78587 19.59066 -0.002219 0.003838 0.002783 4.62426 16.98102 19.59066 0.002219 -0.003838 0.002783 4.25103 6.98835 17.81979 -0.003535 -0.004296 0.004434 7.45992 12.77855 17.81979 0.003535 0.004296 0.004434 8.25316 12.85900 11.37799 -0.000476 -0.001348 -0.000141 3.45779 6.90790 11.37799 0.000476 0.001348 -0.000141 8.21756 5.92748 6.48481 -0.004230 -0.006741 -0.000872 3.49339 13.83942 6.48481 0.004230 0.006741 -0.000872 9.29077 15.97080 14.57212 0.005454 -0.001279 0.002329 2.42018 3.79609 14.57212 -0.005454 0.001279 0.002329 9.50148 6.78687 6.85785 0.002875 -0.001014 0.004140 2.20948 12.98002 6.85785 -0.002875 0.001014 0.004140 10.68422 16.69482 14.77053 -0.006855 0.000402 -0.001060 1.02673 3.07208 14.77053 0.006855 -0.000402 -0.001060 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.057378 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2161203726 eV energy without entropy= -1372.2161203726 energy(sigma->0) = -1372.21612037 d Force = 0.2292096E-03[ 0.908E-04, 0.368E-03] d Energy = 0.2912892E-03-0.621E-04 d Force =-0.6099749E+01[-0.610E+01,-0.610E+01] d Ewald =-0.6099749E+01 0.537E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1688356E-03 (-0.8282949E-02) number of electron 1119.9999997 magnetization augmentation part 70.0382337 magnetization free energy = -0.135031517362E+04 energy without entropy= -0.135031517362E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1838341E-03 (-0.2168385E-03) number of electron 1119.9999997 magnetization augmentation part 70.0384303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9449 0.9449 free energy = -0.135031535745E+04 energy without entropy= -0.135031535745E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1201613E-04 (-0.5550407E-05) number of electron 1119.9999997 magnetization augmentation part 70.0384208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3890 1.0233 1.7547 free energy = -0.135031534543E+04 energy without entropy= -0.135031534543E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.1335720E-06 (-0.3775689E-05) number of electron 1119.9999997 magnetization augmentation part 70.0384208 magnetization free energy = -0.135031534530E+04 energy without entropy= -0.135031534530E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5056 2 -39.5056 3 -38.0428 4 -38.0428 5 -39.1801 6 -39.1801 7 -37.6715 8 -37.6715 9 -37.9926 10 -37.9926 11 -37.2416 12 -37.2416 13 -37.0123 14 -37.0123 15 -38.5108 16 -38.5108 17 -41.7600 18 -43.8105 19 -43.3621 20 -41.9107 21 -42.3259 22 -42.3259 23 -41.1517 24 -41.1517 25 -42.1546 26 -42.1546 27 -41.1112 28 -41.1112 29 -40.9417 30 -40.9417 31 -42.6322 32 -42.6322 33 -98.1764 34 -98.1764 35 -97.3243 36 -97.3243 37 -96.4914 38 -96.4914 39 -98.9290 40 -98.9290 41 -98.2750 42 -98.2750 43 -96.3363 44 -96.3363 45 -96.9242 46 -96.9242 47 -98.1429 48 -98.1429 49 -97.1177 50 -97.1177 51 -96.3726 52 -96.3726 53 -96.6099 54 -96.6099 55 -95.9727 56 -95.9727 57 -95.9100 58 -95.9100 59 -95.7865 60 -95.7865 61 -94.4037 62 -94.4037 63 -97.2603 64 -97.2603 65 -77.7741 66 -77.7741 67 -76.1935 68 -76.1935 69 -76.4677 70 -76.4677 71 -77.8926 72 -77.8926 73 -77.8658 74 -77.8658 75 -76.7968 76 -76.7968 77 -76.3761 78 -76.3761 79 -78.3533 80 -78.3533 81 -77.6416 82 -77.6416 83 -76.8366 84 -76.8366 85 -76.1308 86 -76.1308 87 -78.4440 88 -78.4440 89 -77.6476 90 -77.6476 91 -76.9776 92 -76.9776 93 -75.6931 94 -75.6931 95 -78.7028 96 -78.7028 97 -78.1205 98 -78.1205 99 -75.6899 100 -75.6899 101 -76.6896 102 -76.6896 103 -77.6692 104 -77.6692 105 -77.8688 106 -77.8688 107 -76.1938 108 -76.1938 109 -76.5230 110 -76.5230 111 -77.8484 112 -77.8484 113 -77.7875 114 -77.7875 115 -76.9187 116 -76.9187 117 -76.2023 118 -76.2023 119 -78.4968 120 -78.4968 121 -77.6663 122 -77.6663 123 -75.7640 124 -75.7640 125 -76.2790 126 -76.2790 127 -77.4771 128 -77.4771 129 -79.6718 130 -79.6718 131 -78.3892 132 -78.3892 133 -79.3298 134 -79.3298 135 -77.6732 136 -77.6732 137 -78.8259 138 -78.8259 139 -77.0977 140 -77.0977 141 -77.5927 142 -77.5927 143 -77.8744 144 -77.8744 145 -77.3091 146 -77.3091 147 -77.5460 148 -77.5460 149 -76.1266 150 -76.1266 151 -79.0657 152 -79.0657 153 -78.3678 154 -78.3678 155 -76.8341 156 -76.8341 157 -77.7853 158 -77.7853 159 -77.8931 160 -77.8931 161 -78.5374 162 -78.5374 163 -77.3739 164 -77.3739 165 -77.2212 166 -77.2212 167 -78.0615 168 -78.0615 169 -78.8766 170 -78.8766 171 -77.6592 172 -77.6592 173 -42.7193 174 -42.7193 175 -41.7638 176 -41.7638 177 -43.3159 178 -43.3159 179 -41.6258 180 -41.6258 181 -42.2300 182 -42.2300 183 -40.6346 184 -40.6346 185 -42.8554 186 -42.8554 187 -41.0582 188 -41.0582 189 -42.3673 190 -42.3673 191 -39.5530 192 -39.5530 193 -40.7844 194 -40.7844 195 -40.8870 196 -40.8870 197 -42.0973 198 -42.0973 199 -41.1707 200 -41.1707 201 -41.3305 202 -41.3305 203 -41.2091 204 -41.2091 205 -40.7806 206 -40.7806 207 -40.7632 208 -40.7632 209 -39.4250 210 -39.4250 211 -42.6319 212 -42.6319 213 -40.6307 214 -40.6307 215 -41.0409 216 -41.0409 217 -39.5295 218 -39.5295 219 -42.4650 220 -42.4650 221 -42.0600 222 -42.0600 223 -40.8590 224 -40.8590 225 -41.1572 226 -41.1572 227 -41.5113 228 -41.5113 229 -41.8071 230 -41.8071 231 -39.7723 232 -39.7723 233 -41.4612 234 -41.4612 235 -41.1086 236 -41.1086 237 -42.1104 238 -42.1104 239 -41.4562 240 -41.4562 241 -40.9351 242 -40.9351 243 -41.3396 244 -41.3396 245 -41.8823 246 -41.8823 247 -40.2143 248 -40.2143 249 -40.3732 250 -40.3732 251 -41.4528 252 -41.4528 253 -42.3975 254 -42.3975 255 -41.2680 256 -41.2680 257 -42.3848 258 -42.3848 259 -40.9686 260 -40.9686 E-fermi : -1.6326 XC(G=0): -5.0617 alpha+bet : -4.2727 Fermi energy: -1.6326124503 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2241 2.00000 2 -32.2241 2.00000 3 -31.9158 2.00000 4 -31.9158 2.00000 5 -31.2405 2.00000 6 -31.2405 2.00000 7 -30.7602 2.00000 8 -30.7602 2.00000 9 -30.7266 2.00000 10 -30.7266 2.00000 11 -30.4060 2.00000 12 -30.4060 2.00000 13 -29.9656 2.00000 14 -29.9656 2.00000 15 -29.7442 2.00000 16 -29.7442 2.00000 17 -27.3874 2.00000 18 -27.3441 2.00000 19 -26.6900 2.00000 20 -26.6445 2.00000 21 -26.6166 2.00000 22 -26.5645 2.00000 23 -26.5566 2.00000 24 -26.4933 2.00000 25 -25.7612 2.00000 26 -25.6960 2.00000 27 -25.3320 2.00000 28 -25.2586 2.00000 29 -24.8615 2.00000 30 -24.8023 2.00000 31 -24.7194 2.00000 32 -24.6685 2.00000 33 -24.2294 2.00000 34 -24.2057 2.00000 35 -24.0351 2.00000 36 -23.9997 2.00000 37 -23.7814 2.00000 38 -23.6784 2.00000 39 -23.4652 2.00000 40 -23.4633 2.00000 41 -23.3860 2.00000 42 -23.3767 2.00000 43 -23.2675 2.00000 44 -23.2325 2.00000 45 -23.1850 2.00000 46 -23.1842 2.00000 47 -23.1637 2.00000 48 -23.1389 2.00000 49 -23.1186 2.00000 50 -23.0620 2.00000 51 -23.0598 2.00000 52 -23.0589 2.00000 53 -23.0427 2.00000 54 -22.9898 2.00000 55 -22.7757 2.00000 56 -22.7724 2.00000 57 -22.5783 2.00000 58 -22.5566 2.00000 59 -22.5475 2.00000 60 -22.5298 2.00000 61 -22.5207 2.00000 62 -22.5124 2.00000 63 -22.5022 2.00000 64 -22.4940 2.00000 65 -22.4804 2.00000 66 -22.4532 2.00000 67 -22.4482 2.00000 68 -22.4163 2.00000 69 -22.4143 2.00000 70 -22.3779 2.00000 71 -22.3702 2.00000 72 -22.3678 2.00000 73 -22.3657 2.00000 74 -22.3568 2.00000 75 -22.3526 2.00000 76 -22.3239 2.00000 77 -22.3106 2.00000 78 -22.2931 2.00000 79 -22.2862 2.00000 80 -22.2848 2.00000 81 -22.2792 2.00000 82 -22.2470 2.00000 83 -22.2467 2.00000 84 -22.2334 2.00000 85 -22.2078 2.00000 86 -22.2046 2.00000 87 -22.0927 2.00000 88 -22.0674 2.00000 89 -22.0660 2.00000 90 -22.0526 2.00000 91 -21.8883 2.00000 92 -21.8878 2.00000 93 -21.8423 2.00000 94 -21.8000 2.00000 95 -21.6552 2.00000 96 -21.6513 2.00000 97 -21.6197 2.00000 98 -21.5628 2.00000 99 -21.5203 2.00000 100 -21.4930 2.00000 101 -21.4831 2.00000 102 -21.4732 2.00000 103 -21.4455 2.00000 104 -21.4206 2.00000 105 -21.1854 2.00000 106 -21.1795 2.00000 107 -21.1174 2.00000 108 -21.0948 2.00000 109 -21.0162 2.00000 110 -20.9650 2.00000 111 -20.9443 2.00000 112 -20.8983 2.00000 113 -20.6982 2.00000 114 -20.6540 2.00000 115 -20.6059 2.00000 116 -20.5950 2.00000 117 -20.5787 2.00000 118 -20.5637 2.00000 119 -20.5554 2.00000 120 -20.5367 2.00000 121 -20.4955 2.00000 122 -20.4504 2.00000 123 -20.4463 2.00000 124 -20.4321 2.00000 125 -16.8989 2.00000 126 -16.8986 2.00000 127 -16.7201 2.00000 128 -16.7195 2.00000 129 -16.3059 2.00000 130 -16.3051 2.00000 131 -15.9938 2.00000 132 -15.9938 2.00000 133 -15.7788 2.00000 134 -15.7785 2.00000 135 -15.6801 2.00000 136 -15.6798 2.00000 137 -15.6644 2.00000 138 -15.6639 2.00000 139 -15.6052 2.00000 140 -15.6048 2.00000 141 -15.5538 2.00000 142 -15.5538 2.00000 143 -15.4527 2.00000 144 -15.4525 2.00000 145 -15.4487 2.00000 146 -15.4486 2.00000 147 -15.4090 2.00000 148 -15.4086 2.00000 149 -15.2482 2.00000 150 -15.2475 2.00000 151 -14.7967 2.00000 152 -14.7960 2.00000 153 -14.7771 2.00000 154 -14.7764 2.00000 155 -14.7520 2.00000 156 -14.7511 2.00000 157 -14.2880 2.00000 158 -14.2873 2.00000 159 -14.2836 2.00000 160 -14.2831 2.00000 161 -14.2609 2.00000 162 -14.2606 2.00000 163 -14.2545 2.00000 164 -14.2538 2.00000 165 -14.2353 2.00000 166 -14.2351 2.00000 167 -14.1936 2.00000 168 -14.1931 2.00000 169 -14.1311 2.00000 170 -14.1310 2.00000 171 -13.9268 2.00000 172 -13.9263 2.00000 173 -13.9063 2.00000 174 -13.9050 2.00000 175 -13.8915 2.00000 176 -13.8909 2.00000 177 -13.5181 2.00000 178 -13.5176 2.00000 179 -13.5004 2.00000 180 -13.5000 2.00000 181 -13.4440 2.00000 182 -13.4435 2.00000 183 -13.3232 2.00000 184 -13.3226 2.00000 185 -13.2631 2.00000 186 -13.2626 2.00000 187 -13.2484 2.00000 188 -13.1361 2.00000 189 -13.1359 2.00000 190 -13.0762 2.00000 191 -12.6626 2.00000 192 -12.5011 2.00000 193 -12.4768 2.00000 194 -12.3843 2.00000 195 -12.2475 2.00000 196 -12.2127 2.00000 197 -12.0058 2.00000 198 -11.9670 2.00000 199 -11.8374 2.00000 200 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2.30934 8.17986 20.33008 -0.003259 -0.002737 -0.002040 9.40161 11.58704 20.33008 0.003259 0.002737 -0.002040 10.08729 10.70964 9.00806 -0.000674 0.000184 0.004061 1.62366 9.05725 9.00806 0.000674 -0.000184 0.004061 4.07358 19.54232 13.16221 -0.001511 0.001619 -0.003830 7.63737 0.22457 13.16221 0.001511 -0.001619 -0.003830 7.95303 1.62014 16.50781 0.001057 -0.002351 0.000634 3.75792 18.14676 16.50781 -0.001057 0.002351 0.000634 3.58470 8.93640 20.78032 0.006481 0.003046 -0.000281 8.12625 10.83050 20.78032 -0.006481 -0.003046 -0.000281 8.93911 11.44796 8.33529 0.003892 0.001372 -0.001883 2.77185 8.31894 8.33529 -0.003892 -0.001372 -0.001883 7.41436 18.87132 9.21084 -0.004904 -0.004627 -0.003899 4.29659 0.89557 9.21084 0.004904 0.004627 -0.003899 3.67131 1.63742 20.20949 -0.002451 0.002947 -0.001869 8.03964 18.12948 20.20949 0.002451 -0.002947 -0.001869 6.43458 8.95639 17.07157 -0.001362 0.001066 -0.003160 5.27637 10.81051 17.07157 0.001362 -0.001066 -0.003160 4.68498 11.13731 12.71777 0.002350 0.008870 -0.001948 7.02597 8.62959 12.71777 -0.002350 -0.008870 -0.001948 8.53940 18.48799 8.21583 -0.002346 0.005067 -0.000555 3.17156 1.27890 8.21583 0.002346 -0.005067 -0.000555 2.22214 1.21502 20.73328 0.003418 0.002614 0.005374 9.48881 18.55188 20.73328 -0.003418 -0.002614 0.005374 7.70420 8.51265 16.26463 0.001427 -0.001850 0.000936 4.00675 11.25424 16.26463 -0.001427 0.001850 0.000936 3.88007 9.84698 13.06482 -0.003146 -0.006860 -0.001007 7.83089 9.91992 13.06482 0.003146 0.006860 -0.001007 4.88272 16.05189 8.50524 -0.004606 0.004367 0.001871 6.82823 3.71501 8.50524 0.004606 -0.004367 0.001871 7.31492 4.07428 20.40394 0.009198 -0.005750 -0.012019 4.39604 15.69262 20.40394 -0.009198 0.005750 -0.012019 3.92183 6.03686 16.58820 -0.002257 -0.004296 0.000329 7.78912 13.73004 16.58820 0.002257 0.004296 0.000329 7.91223 13.84068 12.55883 0.000071 0.001327 -0.005210 3.79872 5.92621 12.55883 -0.000071 -0.001327 -0.005210 5.15834 16.92911 9.79174 -0.001403 -0.003112 -0.001090 6.55262 2.83779 9.79174 0.001403 0.003112 -0.001090 7.08629 2.78572 19.59060 -0.001519 -0.000739 0.000351 4.62466 16.98117 19.59060 0.001519 0.000739 0.000351 4.25063 6.98821 17.81990 -0.003704 0.001950 0.005514 7.46032 12.77869 17.81990 0.003704 -0.001950 0.005514 8.25306 12.85894 11.37799 -0.002108 0.002478 -0.000382 3.45789 6.90796 11.37799 0.002108 -0.002478 -0.000382 8.21757 5.92727 6.48478 -0.001721 -0.001253 0.001057 3.49338 13.83963 6.48478 0.001721 0.001253 0.001057 9.29100 15.97129 14.57237 0.006719 0.001778 0.000795 2.41996 3.79561 14.57237 -0.006719 -0.001778 0.000795 9.50157 6.78678 6.85838 0.000773 -0.001690 0.003342 2.20938 12.98012 6.85838 -0.000773 0.001690 0.003342 10.68438 16.69508 14.77080 -0.003425 0.001161 0.000130 1.02657 3.07182 14.77080 0.003425 -0.001161 0.000130 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.056571 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2166723356 eV energy without entropy= -1372.2166723356 energy(sigma->0) = -1372.21667234 d Force = 0.5172548E-03[ 0.392E-03, 0.643E-03] d Energy = 0.5519631E-03-0.347E-04 d Force =-0.3191112E+01[-0.319E+01,-0.319E+01] d Ewald =-0.3191112E+01 0.466E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000552 1 .order -0.000517 -0.000643 -0.000392 (g-gl).g = 0.136E-02 g.g = 0.193E-02 gl.gl = 0.204E-02 g(Force) = 0.193E-02 g(Stress)= 0.000E+00 ortho = 0.296E-03 gamma = 0.66732 trial = 0.30221 opt step = 0.77471 (harmonic = 0.77471) maximal distance =0.00315080 next E = -1372.216944 (d E = -0.00082) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.9112598E-03 (-0.2021556E-01) number of electron 1119.9999998 magnetization augmentation part 70.0377900 magnetization free energy = -0.135031443417E+04 energy without entropy= -0.135031443417E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4477892E-03 (-0.5247734E-03) number of electron 1119.9999998 magnetization augmentation part 70.0382021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9544 0.9544 free energy = -0.135031488196E+04 energy without entropy= -0.135031488196E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3002344E-04 (-0.1336986E-04) number of electron 1119.9999998 magnetization augmentation part 70.0381546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 1.0215 1.8016 free energy = -0.135031485194E+04 energy without entropy= -0.135031485194E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.2795001E-05 (-0.9268374E-05) number of electron 1119.9999998 magnetization augmentation part 70.0381546 magnetization free energy = -0.135031484914E+04 energy without entropy= -0.135031484914E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5060 2 -39.5060 3 -38.0434 4 -38.0434 5 -39.1802 6 -39.1802 7 -37.6723 8 -37.6723 9 -37.9932 10 -37.9932 11 -37.2418 12 -37.2418 13 -37.0124 14 -37.0124 15 -38.5119 16 -38.5119 17 -41.7590 18 -43.8138 19 -43.3591 20 -41.9144 21 -42.3277 22 -42.3277 23 -41.1520 24 -41.1520 25 -42.1551 26 -42.1551 27 -41.1097 28 -41.1097 29 -40.9421 30 -40.9421 31 -42.6349 32 -42.6349 33 -98.1768 34 -98.1768 35 -97.3249 36 -97.3249 37 -96.4905 38 -96.4905 39 -98.9314 40 -98.9314 41 -98.2761 42 -98.2761 43 -96.3362 44 -96.3362 45 -96.9259 46 -96.9259 47 -98.1433 48 -98.1433 49 -97.1186 50 -97.1186 51 -96.3743 52 -96.3743 53 -96.6100 54 -96.6100 55 -95.9736 56 -95.9736 57 -95.9094 58 -95.9094 59 -95.7865 60 -95.7865 61 -94.4015 62 -94.4015 63 -97.2614 64 -97.2614 65 -77.7731 66 -77.7731 67 -76.1931 68 -76.1931 69 -76.4705 70 -76.4705 71 -77.8944 72 -77.8944 73 -77.8659 74 -77.8659 75 -76.7973 76 -76.7973 77 -76.3770 78 -76.3770 79 -78.3566 80 -78.3566 81 -77.6415 82 -77.6415 83 -76.8355 84 -76.8355 85 -76.1294 86 -76.1294 87 -78.4461 88 -78.4461 89 -77.6458 90 -77.6458 91 -76.9787 92 -76.9787 93 -75.6901 94 -75.6901 95 -78.7068 96 -78.7068 97 -78.1196 98 -78.1196 99 -75.6899 100 -75.6899 101 -76.6945 102 -76.6945 103 -77.6715 104 -77.6715 105 -77.8717 106 -77.8717 107 -76.1900 108 -76.1900 109 -76.5216 110 -76.5216 111 -77.8517 112 -77.8517 113 -77.7902 114 -77.7902 115 -76.9197 116 -76.9197 117 -76.2016 118 -76.2016 119 -78.4961 120 -78.4961 121 -77.6695 122 -77.6695 123 -75.7650 124 -75.7650 125 -76.2791 126 -76.2791 127 -77.4746 128 -77.4746 129 -79.6719 130 -79.6719 131 -78.3928 132 -78.3928 133 -79.3306 134 -79.3306 135 -77.6734 136 -77.6734 137 -78.8275 138 -78.8275 139 -77.0975 140 -77.0975 141 -77.5934 142 -77.5934 143 -77.8776 144 -77.8776 145 -77.3092 146 -77.3092 147 -77.5441 148 -77.5441 149 -76.1227 150 -76.1227 151 -79.0698 152 -79.0698 153 -78.3662 154 -78.3662 155 -76.8334 156 -76.8334 157 -77.7876 158 -77.7876 159 -77.8942 160 -77.8942 161 -78.5383 162 -78.5383 163 -77.3728 164 -77.3728 165 -77.2226 166 -77.2226 167 -78.0639 168 -78.0639 169 -78.8772 170 -78.8772 171 -77.6592 172 -77.6592 173 -42.7201 174 -42.7201 175 -41.7666 176 -41.7666 177 -43.3136 178 -43.3136 179 -41.6330 180 -41.6330 181 -42.2285 182 -42.2285 183 -40.6373 184 -40.6373 185 -42.8525 186 -42.8525 187 -41.0611 188 -41.0611 189 -42.3691 190 -42.3691 191 -39.5567 192 -39.5567 193 -40.7879 194 -40.7879 195 -40.8966 196 -40.8966 197 -42.0997 198 -42.0997 199 -41.1698 200 -41.1698 201 -41.3319 202 -41.3319 203 -41.2132 204 -41.2132 205 -40.7819 206 -40.7819 207 -40.7583 208 -40.7583 209 -39.4244 210 -39.4244 211 -42.6363 212 -42.6363 213 -40.6301 214 -40.6301 215 -41.0403 216 -41.0403 217 -39.5219 218 -39.5219 219 -42.4715 220 -42.4715 221 -42.0578 222 -42.0578 223 -40.8601 224 -40.8601 225 -41.1595 226 -41.1595 227 -41.5150 228 -41.5150 229 -41.8055 230 -41.8055 231 -39.7732 232 -39.7732 233 -41.4658 234 -41.4658 235 -41.1075 236 -41.1075 237 -42.1083 238 -42.1083 239 -41.4467 240 -41.4467 241 -40.9301 242 -40.9301 243 -41.3418 244 -41.3418 245 -41.8811 246 -41.8811 247 -40.2154 248 -40.2154 249 -40.3782 250 -40.3782 251 -41.4538 252 -41.4538 253 -42.3955 254 -42.3955 255 -41.2668 256 -41.2668 257 -42.3843 258 -42.3843 259 -40.9701 260 -40.9701 E-fermi : -1.6334 XC(G=0): -5.0623 alpha+bet : -4.2727 Fermi energy: -1.6333717639 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2245 2.00000 2 -32.2245 2.00000 3 -31.9159 2.00000 4 -31.9159 2.00000 5 -31.2417 2.00000 6 -31.2417 2.00000 7 -30.7607 2.00000 8 -30.7607 2.00000 9 -30.7273 2.00000 10 -30.7273 2.00000 11 -30.4069 2.00000 12 -30.4068 2.00000 13 -29.9658 2.00000 14 -29.9658 2.00000 15 -29.7443 2.00000 16 -29.7443 2.00000 17 -27.3886 2.00000 18 -27.3452 2.00000 19 -26.6908 2.00000 20 -26.6454 2.00000 21 -26.6161 2.00000 22 -26.5692 2.00000 23 -26.5562 2.00000 24 -26.4979 2.00000 25 -25.7609 2.00000 26 -25.6957 2.00000 27 -25.3329 2.00000 28 -25.2594 2.00000 29 -24.8603 2.00000 30 -24.8010 2.00000 31 -24.7158 2.00000 32 -24.6648 2.00000 33 -24.2289 2.00000 34 -24.2051 2.00000 35 -24.0348 2.00000 36 -23.9991 2.00000 37 -23.7857 2.00000 38 -23.6832 2.00000 39 -23.4669 2.00000 40 -23.4650 2.00000 41 -23.3850 2.00000 42 -23.3756 2.00000 43 -23.2677 2.00000 44 -23.2326 2.00000 45 -23.1864 2.00000 46 -23.1842 2.00000 47 -23.1628 2.00000 48 -23.1387 2.00000 49 -23.1187 2.00000 50 -23.0649 2.00000 51 -23.0638 2.00000 52 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102 -21.4733 2.00000 103 -21.4452 2.00000 104 -21.4218 2.00000 105 -21.1839 2.00000 106 -21.1835 2.00000 107 -21.1154 2.00000 108 -21.0987 2.00000 109 -21.0177 2.00000 110 -20.9660 2.00000 111 -20.9404 2.00000 112 -20.8940 2.00000 113 -20.6974 2.00000 114 -20.6529 2.00000 115 -20.6044 2.00000 116 -20.5956 2.00000 117 -20.5744 2.00000 118 -20.5620 2.00000 119 -20.5511 2.00000 120 -20.5330 2.00000 121 -20.4942 2.00000 122 -20.4491 2.00000 123 -20.4452 2.00000 124 -20.4308 2.00000 125 -16.8999 2.00000 126 -16.8996 2.00000 127 -16.7210 2.00000 128 -16.7205 2.00000 129 -16.3058 2.00000 130 -16.3050 2.00000 131 -15.9953 2.00000 132 -15.9952 2.00000 133 -15.7792 2.00000 134 -15.7789 2.00000 135 -15.6806 2.00000 136 -15.6802 2.00000 137 -15.6642 2.00000 138 -15.6637 2.00000 139 -15.6057 2.00000 140 -15.6053 2.00000 141 -15.5548 2.00000 142 -15.5548 2.00000 143 -15.4529 2.00000 144 -15.4526 2.00000 145 -15.4488 2.00000 146 -15.4487 2.00000 147 -15.4091 2.00000 148 -15.4087 2.00000 149 -15.2484 2.00000 150 -15.2477 2.00000 151 -14.7978 2.00000 152 -14.7971 2.00000 153 -14.7781 2.00000 154 -14.7774 2.00000 155 -14.7531 2.00000 156 -14.7522 2.00000 157 -14.2885 2.00000 158 -14.2879 2.00000 159 -14.2843 2.00000 160 -14.2837 2.00000 161 -14.2614 2.00000 162 -14.2611 2.00000 163 -14.2551 2.00000 164 -14.2544 2.00000 165 -14.2358 2.00000 166 -14.2356 2.00000 167 -14.1942 2.00000 168 -14.1937 2.00000 169 -14.1294 2.00000 170 -14.1292 2.00000 171 -13.9276 2.00000 172 -13.9271 2.00000 173 -13.9072 2.00000 174 -13.9058 2.00000 175 -13.8923 2.00000 176 -13.8918 2.00000 177 -13.5183 2.00000 178 -13.5178 2.00000 179 -13.5005 2.00000 180 -13.5001 2.00000 181 -13.4441 2.00000 182 -13.4435 2.00000 183 -13.3234 2.00000 184 -13.3228 2.00000 185 -13.2633 2.00000 186 -13.2628 2.00000 187 -13.2507 2.00000 188 -13.1360 2.00000 189 -13.1358 2.00000 190 -13.0785 2.00000 191 -12.6634 2.00000 192 -12.5016 2.00000 193 -12.4774 2.00000 194 -12.3851 2.00000 195 -12.2478 2.00000 196 -12.2128 2.00000 197 -12.0040 2.00000 198 -11.9658 2.00000 199 -11.8374 2.00000 200 -11.7831 2.00000 201 -11.6538 2.00000 202 -11.4815 2.00000 203 -11.4600 2.00000 204 -11.3784 2.00000 205 -11.3690 2.00000 206 -11.2981 2.00000 207 -11.2130 2.00000 208 -11.2096 2.00000 209 -11.1740 2.00000 210 -11.1296 2.00000 211 -11.0808 2.00000 212 -11.0652 2.00000 213 -11.0516 2.00000 214 -11.0407 2.00000 215 -10.8712 2.00000 216 -10.8547 2.00000 217 -10.8530 2.00000 218 -10.8036 2.00000 219 -10.7237 2.00000 220 -10.6561 2.00000 221 -10.6405 2.00000 222 -10.6353 2.00000 223 -10.6029 2.00000 224 -10.5918 2.00000 225 -10.5672 2.00000 226 -10.5617 2.00000 227 -10.5234 2.00000 228 -10.4953 2.00000 229 -10.3964 2.00000 230 -10.3947 2.00000 231 -10.3551 2.00000 232 -10.3418 2.00000 233 -10.3403 2.00000 234 -10.3158 2.00000 235 -10.3022 2.00000 236 -10.2600 2.00000 237 -10.2553 2.00000 238 -10.1584 2.00000 239 -10.1575 2.00000 240 -10.1548 2.00000 241 -10.0856 2.00000 242 -10.0579 2.00000 243 -10.0430 2.00000 244 -10.0352 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0.000398 -0.002859 -0.004856 5.15812 16.92933 9.79185 -0.000109 -0.010533 -0.003723 6.55284 2.83756 9.79185 0.000109 0.010533 -0.003723 7.08566 2.78549 19.59051 -0.000538 -0.008093 -0.003419 4.62529 16.98141 19.59051 0.000538 0.008093 -0.003419 4.25001 6.98800 17.82007 -0.003891 0.011902 0.007351 7.46094 12.77890 17.82007 0.003891 -0.011902 0.007351 8.25290 12.85883 11.37798 -0.004564 0.008533 -0.000575 3.45805 6.90806 11.37798 0.004564 -0.008533 -0.000575 8.21759 5.92693 6.48474 0.002179 0.007413 0.004160 3.49336 13.83996 6.48474 -0.002179 -0.007413 0.004160 9.29135 15.97204 14.57276 0.008919 0.006954 -0.001650 2.41960 3.79486 14.57276 -0.008919 -0.006954 -0.001650 9.50172 6.78664 6.85920 -0.002583 -0.002591 0.002119 2.20924 12.98026 6.85920 0.002583 0.002591 0.002119 10.68463 16.69549 14.77121 0.001948 0.002288 0.001985 1.02632 3.07140 14.77121 -0.001948 -0.002288 0.001985 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.072232 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2170315721 eV energy without entropy= -1372.2170315721 energy(sigma->0) = -1372.21703157 d Force = 0.2870665E-03[-0.386E-04, 0.613E-03] d Energy = 0.3592365E-03-0.722E-04 d Force =-0.4987858E+01[-0.499E+01,-0.499E+01] d Ewald =-0.4987856E+01-0.191E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.2752159E-03 (-0.6444282E-02) number of electron 1119.9999999 magnetization augmentation part 70.0382143 magnetization free energy = -0.135031457672E+04 energy without entropy= -0.135031457672E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1431889E-03 (-0.1680403E-03) number of electron 1119.9999999 magnetization augmentation part 70.0384559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9289 0.9289 free energy = -0.135031471991E+04 energy without entropy= -0.135031471991E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.6693779E-05 (-0.4323967E-05) number of electron 1119.9999999 magnetization augmentation part 70.0384559 magnetization free energy = -0.135031471322E+04 energy without entropy= -0.135031471322E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5063 2 -39.5063 3 -38.0436 4 -38.0436 5 -39.1804 6 -39.1804 7 -37.6728 8 -37.6728 9 -37.9936 10 -37.9936 11 -37.2421 12 -37.2421 13 -37.0124 14 -37.0124 15 -38.5124 16 -38.5124 17 -41.7588 18 -43.8144 19 -43.3597 20 -41.9149 21 -42.3287 22 -42.3287 23 -41.1523 24 -41.1523 25 -42.1553 26 -42.1553 27 -41.1096 28 -41.1096 29 -40.9418 30 -40.9418 31 -42.6353 32 -42.6353 33 -98.1768 34 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-40.7861 194 -40.7861 195 -40.8984 196 -40.8984 197 -42.1010 198 -42.1010 199 -41.1716 200 -41.1716 201 -41.3327 202 -41.3327 203 -41.2145 204 -41.2145 205 -40.7818 206 -40.7818 207 -40.7586 208 -40.7586 209 -39.4221 210 -39.4221 211 -42.6369 212 -42.6369 213 -40.6307 214 -40.6307 215 -41.0394 216 -41.0394 217 -39.5203 218 -39.5203 219 -42.4713 220 -42.4713 221 -42.0572 222 -42.0572 223 -40.8602 224 -40.8602 225 -41.1600 226 -41.1600 227 -41.5130 228 -41.5130 229 -41.8053 230 -41.8053 231 -39.7732 232 -39.7732 233 -41.4658 234 -41.4658 235 -41.1085 236 -41.1085 237 -42.1094 238 -42.1094 239 -41.4502 240 -41.4502 241 -40.9335 242 -40.9335 243 -41.3437 244 -41.3437 245 -41.8828 246 -41.8828 247 -40.2143 248 -40.2143 249 -40.3767 250 -40.3767 251 -41.4560 252 -41.4560 253 -42.3962 254 -42.3962 255 -41.2683 256 -41.2683 257 -42.3844 258 -42.3844 259 -40.9714 260 -40.9714 E-fermi : -1.6332 XC(G=0): -5.0613 alpha+bet : -4.2727 Fermi energy: -1.6332046916 k-point 1 : 0.0000 0.0000 0.0000 band 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3.79835 5.92612 12.55853 0.000287 -0.003428 -0.001915 5.15799 16.92936 9.79188 -0.000239 -0.007305 -0.002878 6.55296 2.83753 9.79188 0.000239 0.007305 -0.002878 7.08530 2.78529 19.59043 -0.003217 -0.004301 -0.003440 4.62565 16.98161 19.59043 0.003217 0.004301 -0.003440 4.24963 6.98799 17.82023 -0.004206 0.006765 0.004725 7.46133 12.77891 17.82023 0.004206 -0.006765 0.004725 8.25277 12.85886 11.37797 -0.002942 0.005116 -0.001605 3.45818 6.90804 11.37797 0.002942 -0.005116 -0.001605 8.21762 5.92681 6.48475 0.002812 0.006846 0.004012 3.49333 13.84008 6.48475 -0.002812 -0.006846 0.004012 9.29163 15.97252 14.57296 0.005588 0.002969 -0.000681 2.41933 3.79437 14.57296 -0.005588 -0.002969 -0.000681 9.50177 6.78653 6.85967 -0.003521 -0.003325 0.001364 2.20918 12.98037 6.85967 0.003521 0.003325 0.001364 10.68479 16.69574 14.77146 0.003282 0.002660 0.002118 1.02617 3.07115 14.77146 -0.003282 -0.002660 0.002118 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.045392 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2173752387 eV energy without entropy= -1372.2173752387 energy(sigma->0) = -1372.21737524 d Force = 0.3168665E-03[ 0.261E-03, 0.373E-03] d Energy = 0.3436667E-03-0.268E-04 d Force =-0.3067661E+01[-0.307E+01,-0.307E+01] d Ewald =-0.3067660E+01-0.788E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000344 1 .order -0.000317 -0.000373 -0.000261 (g-gl).g = 0.265E-02 g.g = 0.205E-02 gl.gl = 0.193E-02 g(Force) = 0.205E-02 g(Stress)= 0.000E+00 ortho =-0.817E-04 gamma = 1.37267 trial = 0.19235 opt step = 0.63879 (harmonic = 0.63879) maximal distance =0.00320424 next E = -1372.217651 (d E = -0.00062) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1590359E-02 (-0.3427988E-01) number of electron 1120.0000000 magnetization augmentation part 70.0386695 magnetization free energy = -0.135031312955E+04 energy without entropy= -0.135031312955E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7282640E-03 (-0.8533884E-03) number of electron 1120.0000000 magnetization augmentation part 70.0391332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9372 0.9372 free energy = -0.135031385782E+04 energy without entropy= -0.135031385782E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3585471E-04 (-0.2308252E-04) number of electron 1120.0000000 magnetization augmentation part 70.0390692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4203 1.0398 1.8008 free energy = -0.135031382196E+04 energy without entropy= -0.135031382196E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.3406429E-05 (-0.1571959E-04) number of electron 1120.0000000 magnetization augmentation part 70.0390108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3548 2.2037 0.9303 0.9303 free energy = -0.135031381856E+04 energy without entropy= -0.135031381856E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1130786E-05 (-0.2683661E-05) number of electron 1120.0000000 magnetization augmentation part 70.0390108 magnetization free energy = -0.135031381969E+04 energy without entropy= -0.135031381969E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5069 2 -39.5069 3 -38.0442 4 -38.0442 5 -39.1813 6 -39.1813 7 -37.6741 8 -37.6741 9 -37.9949 10 -37.9949 11 -37.2439 12 -37.2439 13 -37.0128 14 -37.0128 15 -38.5135 16 -38.5135 17 -41.7583 18 -43.8143 19 -43.3635 20 -41.9143 21 -42.3314 22 -42.3314 23 -41.1534 24 -41.1534 25 -42.1561 26 -42.1561 27 -41.1100 28 -41.1100 29 -40.9401 30 -40.9401 31 -42.6341 32 -42.6341 33 -98.1774 34 -98.1774 35 -97.3274 36 -97.3274 37 -96.4875 38 -96.4875 39 -98.9321 40 -98.9321 41 -98.2800 42 -98.2800 43 -96.3379 44 -96.3379 45 -96.9275 46 -96.9275 47 -98.1411 48 -98.1411 49 -97.1199 50 -97.1199 51 -96.3737 52 -96.3737 53 -96.6114 54 -96.6114 55 -95.9747 56 -95.9747 57 -95.9111 58 -95.9111 59 -95.7897 60 -95.7897 61 -94.3995 62 -94.3995 63 -97.2630 64 -97.2630 65 -77.7753 66 -77.7753 67 -76.1901 68 -76.1901 69 -76.4658 70 -76.4658 71 -77.8900 72 -77.8900 73 -77.8644 74 -77.8644 75 -76.8034 76 -76.8034 77 -76.3717 78 -76.3717 79 -78.3619 80 -78.3619 81 -77.6408 82 -77.6408 83 -76.8366 84 -76.8366 85 -76.1247 86 -76.1247 87 -78.4436 88 -78.4436 89 -77.6495 90 -77.6495 91 -76.9798 92 -76.9798 93 -75.6916 94 -75.6916 95 -78.7026 96 -78.7026 97 -78.1324 98 -78.1324 99 -75.6898 100 -75.6898 101 -76.6974 102 -76.6974 103 -77.6672 104 -77.6672 105 -77.8742 106 -77.8742 107 -76.1937 108 -76.1937 109 -76.5233 110 -76.5233 111 -77.8489 112 -77.8489 113 -77.7901 114 -77.7901 115 -76.9212 116 -76.9212 117 -76.1998 118 -76.1998 119 -78.5006 120 -78.5006 121 -77.6666 122 -77.6666 123 -75.7676 124 -75.7676 125 -76.2854 126 -76.2854 127 -77.4802 128 -77.4802 129 -79.6772 130 -79.6772 131 -78.3940 132 -78.3940 133 -79.3303 134 -79.3303 135 -77.6746 136 -77.6746 137 -78.8305 138 -78.8305 139 -77.0990 140 -77.0990 141 -77.5930 142 -77.5930 143 -77.8805 144 -77.8805 145 -77.3106 146 -77.3106 147 -77.5427 148 -77.5427 149 -76.1147 150 -76.1147 151 -79.0718 152 -79.0718 153 -78.3638 154 -78.3638 155 -76.8326 156 -76.8326 157 -77.7887 158 -77.7887 159 -77.8913 160 -77.8913 161 -78.5405 162 -78.5405 163 -77.3722 164 -77.3722 165 -77.2246 166 -77.2246 167 -78.0679 168 -78.0679 169 -78.8771 170 -78.8771 171 -77.6618 172 -77.6618 173 -42.7227 174 -42.7227 175 -41.7719 176 -41.7719 177 -43.3243 178 -43.3243 179 -41.6309 180 -41.6309 181 -42.2280 182 -42.2280 183 -40.6372 184 -40.6372 185 -42.8529 186 -42.8529 187 -41.0604 188 -41.0604 189 -42.3712 190 -42.3712 191 -39.5632 192 -39.5632 193 -40.7834 194 -40.7834 195 -40.9025 196 -40.9025 197 -42.1036 198 -42.1036 199 -41.1735 200 -41.1735 201 -41.3331 202 -41.3331 203 -41.2171 204 -41.2171 205 -40.7825 206 -40.7825 207 -40.7585 208 -40.7585 209 -39.4159 210 -39.4159 211 -42.6372 212 -42.6372 213 -40.6328 214 -40.6328 215 -41.0383 216 -41.0383 217 -39.5159 218 -39.5159 219 -42.4699 220 -42.4699 221 -42.0547 222 -42.0547 223 -40.8582 224 -40.8582 225 -41.1604 226 -41.1604 227 -41.5066 228 -41.5066 229 -41.8051 230 -41.8051 231 -39.7736 232 -39.7736 233 -41.4650 234 -41.4650 235 -41.1091 236 -41.1091 237 -42.1116 238 -42.1116 239 -41.4566 240 -41.4566 241 -40.9401 242 -40.9401 243 -41.3478 244 -41.3478 245 -41.8859 246 -41.8859 247 -40.2132 248 -40.2132 249 -40.3741 250 -40.3741 251 -41.4600 252 -41.4600 253 -42.3969 254 -42.3969 255 -41.2736 256 -41.2736 257 -42.3836 258 -42.3836 259 -40.9743 260 -40.9743 E-fermi : -1.6326 XC(G=0): -5.0587 alpha+bet : -4.2727 Fermi energy: -1.6325695302 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2254 2.00000 2 -32.2254 2.00000 3 -31.9171 2.00000 4 -31.9171 2.00000 5 -31.2433 2.00000 6 -31.2433 2.00000 7 -30.7615 2.00000 8 -30.7615 2.00000 9 -30.7290 2.00000 10 -30.7290 2.00000 11 -30.4087 2.00000 12 -30.4087 2.00000 13 -29.9678 2.00000 14 -29.9678 2.00000 15 -29.7446 2.00000 16 -29.7446 2.00000 17 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2.00000 164 -14.2555 2.00000 165 -14.2369 2.00000 166 -14.2367 2.00000 167 -14.1956 2.00000 168 -14.1952 2.00000 169 -14.1279 2.00000 170 -14.1277 2.00000 171 -13.9294 2.00000 172 -13.9290 2.00000 173 -13.9089 2.00000 174 -13.9076 2.00000 175 -13.8942 2.00000 176 -13.8936 2.00000 177 -13.5203 2.00000 178 -13.5198 2.00000 179 -13.5024 2.00000 180 -13.5020 2.00000 181 -13.4458 2.00000 182 -13.4452 2.00000 183 -13.3237 2.00000 184 -13.3231 2.00000 185 -13.2637 2.00000 186 -13.2632 2.00000 187 -13.2509 2.00000 188 -13.1360 2.00000 189 -13.1358 2.00000 190 -13.0787 2.00000 191 -12.6661 2.00000 192 -12.4979 2.00000 193 -12.4807 2.00000 194 -12.3887 2.00000 195 -12.2477 2.00000 196 -12.2126 2.00000 197 -12.0098 2.00000 198 -11.9714 2.00000 199 -11.8367 2.00000 200 -11.7827 2.00000 201 -11.6566 2.00000 202 -11.4794 2.00000 203 -11.4629 2.00000 204 -11.3806 2.00000 205 -11.3711 2.00000 206 -11.2994 2.00000 207 -11.2149 2.00000 208 -11.2115 2.00000 209 -11.1763 2.00000 210 -11.1332 2.00000 211 -11.0803 2.00000 212 -11.0657 2.00000 213 -11.0506 2.00000 214 -11.0397 2.00000 215 -10.8709 2.00000 216 -10.8557 2.00000 217 -10.8544 2.00000 218 -10.8035 2.00000 219 -10.7259 2.00000 220 -10.6554 2.00000 221 -10.6406 2.00000 222 -10.6337 2.00000 223 -10.6029 2.00000 224 -10.5949 2.00000 225 -10.5683 2.00000 226 -10.5637 2.00000 227 -10.5258 2.00000 228 -10.4984 2.00000 229 -10.4017 2.00000 230 -10.3969 2.00000 231 -10.3578 2.00000 232 -10.3426 2.00000 233 -10.3414 2.00000 234 -10.3161 2.00000 235 -10.3032 2.00000 236 -10.2634 2.00000 237 -10.2585 2.00000 238 -10.1629 2.00000 239 -10.1587 2.00000 240 -10.1563 2.00000 241 -10.0879 2.00000 242 -10.0606 2.00000 243 -10.0437 2.00000 244 -10.0346 2.00000 245 -9.9907 2.00000 246 -9.9897 2.00000 247 -9.9460 2.00000 248 -9.9352 2.00000 249 -9.9349 2.00000 250 -9.9244 2.00000 251 -9.8536 2.00000 252 -9.8491 2.00000 253 -9.8246 2.00000 254 -9.8029 2.00000 255 -9.7065 2.00000 256 -9.6657 2.00000 257 -9.6582 2.00000 258 -9.6499 2.00000 259 -9.6211 2.00000 260 -9.5564 2.00000 261 -9.5480 2.00000 262 -9.5373 2.00000 263 -9.5095 2.00000 264 -9.4492 2.00000 265 -9.4398 2.00000 266 -9.4141 2.00000 267 -9.4019 2.00000 268 -9.3838 2.00000 269 -9.3606 2.00000 270 -9.3277 2.00000 271 -9.3207 2.00000 272 -9.3060 2.00000 273 -9.1681 2.00000 274 -9.1282 2.00000 275 -9.1126 2.00000 276 -9.0996 2.00000 277 -9.0149 2.00000 278 -9.0112 2.00000 279 -8.9318 2.00000 280 -8.8961 2.00000 281 -8.8574 2.00000 282 -8.8505 2.00000 283 -8.8181 2.00000 284 -8.7507 2.00000 285 -8.7282 2.00000 286 -8.7103 2.00000 287 -8.6256 2.00000 288 -8.5180 2.00000 289 -8.4941 2.00000 290 -8.4889 2.00000 291 -8.4858 2.00000 292 -8.3936 2.00000 293 -8.3227 2.00000 294 -8.2890 2.00000 295 -8.2578 2.00000 296 -8.2196 2.00000 297 -8.1999 2.00000 298 -8.1940 2.00000 299 -8.1331 2.00000 300 -8.1014 2.00000 301 -8.0704 2.00000 302 -8.0127 2.00000 303 -8.0011 2.00000 304 -7.9668 2.00000 305 -7.9511 2.00000 306 -7.9433 2.00000 307 -7.9123 2.00000 308 -7.8151 2.00000 309 -7.7952 2.00000 310 -7.7904 2.00000 311 -7.7530 2.00000 312 -7.7249 2.00000 313 -7.7221 2.00000 314 -7.6417 2.00000 315 -7.6325 2.00000 316 -7.5989 2.00000 317 -7.5756 2.00000 318 -7.5642 2.00000 319 -7.5579 2.00000 320 -7.4574 2.00000 321 -7.4333 2.00000 322 -7.3786 2.00000 323 -7.3685 2.00000 324 -7.3611 2.00000 325 -7.3547 2.00000 326 -7.3278 2.00000 327 -7.3169 2.00000 328 -7.2535 2.00000 329 -7.2024 2.00000 330 -7.1992 2.00000 331 -7.1529 2.00000 332 -7.1382 2.00000 333 -7.1186 2.00000 334 -7.0841 2.00000 335 -7.0427 2.00000 336 -7.0358 2.00000 337 -7.0291 2.00000 338 -6.9809 2.00000 339 -6.9733 2.00000 340 -6.9068 2.00000 341 -6.9035 2.00000 342 -6.9003 2.00000 343 -6.8721 2.00000 344 -6.8465 2.00000 345 -6.7929 2.00000 346 -6.7656 2.00000 347 -6.7229 2.00000 348 -6.7153 2.00000 349 -6.7057 2.00000 350 -6.6865 2.00000 351 -6.6815 2.00000 352 -6.6468 2.00000 353 -6.5924 2.00000 354 -6.5346 2.00000 355 -6.5141 2.00000 356 -6.4755 2.00000 357 -6.4484 2.00000 358 -6.4463 2.00000 359 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-0.002966 4.24873 6.98797 17.82061 -0.004802 -0.005669 -0.001275 7.46222 12.77893 17.82061 0.004802 0.005669 -0.001275 8.25247 12.85891 11.37795 0.001484 -0.004364 -0.003885 3.45848 6.90799 11.37795 -0.001484 0.004364 -0.003885 8.21770 5.92654 6.48478 0.004495 0.005620 0.003893 3.49326 13.84036 6.48478 -0.004495 -0.005620 0.003893 9.29228 15.97365 14.57342 -0.002313 -0.006493 0.001925 2.41868 3.79325 14.57342 0.002313 0.006493 0.001925 9.50191 6.78628 6.86078 -0.005987 -0.005202 -0.000006 2.20904 12.98061 6.86078 0.005987 0.005202 -0.000006 10.68515 16.69633 14.77203 0.006544 0.003760 0.002777 1.02580 3.07057 14.77203 -0.006544 -0.003760 0.002777 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.039706 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2175919487 eV energy without entropy= -1372.2175919487 energy(sigma->0) = -1372.21759195 d Force = 0.2085845E-03[-0.188E-03, 0.605E-03] d Energy = 0.2167099E-03-0.813E-05 d Force =-0.7115984E+01[-0.711E+01,-0.712E+01] d Ewald =-0.7115983E+01-0.367E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2520242E-03 (-0.1940013E-02) number of electron 1119.9999999 magnetization augmentation part 70.0389876 magnetization free energy = -0.135031407058E+04 energy without entropy= -0.135031407058E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4115699E-04 (-0.4713194E-04) number of electron 1119.9999999 magnetization augmentation part 70.0388909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8869 0.8869 free energy = -0.135031411174E+04 energy without entropy= -0.135031411174E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1223918E-05 (-0.1040086E-05) number of electron 1119.9999999 magnetization augmentation part 70.0388909 magnetization free energy = -0.135031411051E+04 energy without entropy= -0.135031411051E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5073 2 -39.5073 3 -38.0443 4 -38.0443 5 -39.1817 6 -39.1817 7 -37.6743 8 -37.6743 9 -37.9951 10 -37.9951 11 -37.2441 12 -37.2441 13 -37.0127 14 -37.0127 15 -38.5137 16 -38.5137 17 -41.7583 18 -43.8145 19 -43.3637 20 -41.9143 21 -42.3313 22 -42.3313 23 -41.1533 24 -41.1533 25 -42.1563 26 -42.1563 27 -41.1101 28 -41.1101 29 -40.9400 30 -40.9400 31 -42.6342 32 -42.6342 33 -98.1774 34 -98.1774 35 -97.3272 36 -97.3272 37 -96.4876 38 -96.4876 39 -98.9324 40 -98.9324 41 -98.2799 42 -98.2799 43 -96.3375 44 -96.3375 45 -96.9273 46 -96.9273 47 -98.1417 48 -98.1417 49 -97.1202 50 -97.1202 51 -96.3742 52 -96.3742 53 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-39.4164 211 -42.6373 212 -42.6373 213 -40.6327 214 -40.6327 215 -41.0388 216 -41.0388 217 -39.5158 218 -39.5158 219 -42.4705 220 -42.4705 221 -42.0550 222 -42.0550 223 -40.8578 224 -40.8578 225 -41.1602 226 -41.1602 227 -41.5079 228 -41.5079 229 -41.8052 230 -41.8052 231 -39.7731 232 -39.7731 233 -41.4652 234 -41.4652 235 -41.1087 236 -41.1087 237 -42.1115 238 -42.1115 239 -41.4544 240 -41.4544 241 -40.9386 242 -40.9386 243 -41.3473 244 -41.3473 245 -41.8854 246 -41.8854 247 -40.2136 248 -40.2136 249 -40.3750 250 -40.3750 251 -41.4593 252 -41.4593 253 -42.3970 254 -42.3970 255 -41.2730 256 -41.2730 257 -42.3840 258 -42.3840 259 -40.9741 260 -40.9741 E-fermi : -1.6326 XC(G=0): -5.0586 alpha+bet : -4.2727 Fermi energy: -1.6325526382 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2258 2.00000 2 -32.2258 2.00000 3 -31.9175 2.00000 4 -31.9175 2.00000 5 -31.2435 2.00000 6 -31.2435 2.00000 7 -30.7616 2.00000 8 -30.7616 2.00000 9 -30.7291 2.00000 10 -30.7291 2.00000 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-3.9911 2.00000 504 -3.9561 2.00000 505 -3.9359 2.00000 506 -3.9340 2.00000 507 -3.9125 2.00000 508 -3.8880 2.00000 509 -3.8877 2.00000 510 -3.8526 2.00000 511 -3.8512 2.00000 512 -3.8398 2.00000 513 -3.8177 2.00000 514 -3.8121 2.00000 515 -3.7860 2.00000 516 -3.7322 2.00000 517 -3.7213 2.00000 518 -3.7140 2.00000 519 -3.6404 2.00000 520 -3.6383 2.00000 521 -3.6114 2.00000 522 -3.5860 2.00000 523 -3.5719 2.00000 524 -3.5025 2.00000 525 -3.4820 2.00000 526 -3.3972 2.00000 527 -3.3912 2.00000 528 -3.3805 2.00000 529 -3.3411 2.00000 530 -3.3175 2.00000 531 -3.2871 2.00000 532 -3.2445 2.00000 533 -3.2197 2.00000 534 -3.1724 2.00000 535 -3.0864 2.00000 536 -3.0800 2.00000 537 -3.0388 2.00000 538 -3.0250 2.00000 539 -3.0154 2.00000 540 -2.9665 2.00000 541 -2.8725 2.00000 542 -2.8639 2.00000 543 -2.7989 2.00000 544 -2.7224 2.00000 545 -2.7106 2.00000 546 -2.6805 2.00000 547 -2.6018 2.00000 548 -2.5056 2.00000 549 -2.4488 2.00000 550 -2.4427 2.00000 551 -2.4040 2.00000 552 -2.3959 2.00000 553 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-0.007008 8.28579 18.31393 11.59301 0.003984 -0.001605 0.001353 3.42516 1.45297 11.59301 -0.003984 0.001605 0.001353 3.38888 1.50971 17.40276 0.003246 -0.004059 -0.000750 8.32207 18.25719 17.40276 -0.003246 0.004059 -0.000750 7.27418 8.52005 19.49690 -0.001258 -0.002683 0.001731 4.43677 11.24685 19.49690 0.001258 0.002683 0.001731 4.55366 11.31523 9.28987 0.023075 0.003335 0.008454 7.15729 8.45167 9.28987 -0.023075 -0.003335 0.008454 6.40317 18.34128 13.12127 -0.002847 -0.003595 -0.005639 5.30778 1.42561 13.12127 0.002847 0.003595 -0.005639 5.32406 1.43695 15.91349 0.002137 0.008463 0.013722 6.38689 18.32995 15.91349 -0.002137 -0.008463 0.013722 5.28651 8.44405 20.92251 0.000055 0.001532 0.009051 6.42444 11.32285 20.92251 -0.000055 -0.001532 0.009051 6.42543 11.52712 7.73665 0.004225 -0.017216 -0.008844 5.28553 8.23977 7.73665 -0.004225 0.017216 -0.008844 11.02131 18.20956 7.90615 0.005834 -0.005468 0.005587 0.68964 1.55734 7.90615 -0.005834 0.005468 0.005587 0.60795 1.58939 20.90860 -0.013066 0.005862 -0.011276 11.10300 18.17751 20.90860 0.013066 -0.005862 -0.011276 10.04330 8.49372 15.75547 0.000300 -0.011662 0.011282 1.66766 11.27318 15.75547 -0.000300 0.011662 0.011282 1.53508 11.23398 12.91265 0.003007 -0.010028 0.021939 10.17587 8.53291 12.91265 -0.003007 0.010028 0.021939 3.36767 18.36437 9.34584 -0.006320 -0.002297 -0.004999 8.34328 1.40252 9.34584 0.006320 0.002297 -0.004999 8.14885 1.45659 19.58455 0.011274 0.006316 -0.001177 3.56210 18.31030 19.58455 -0.011274 -0.006316 -0.001177 2.40582 8.43979 17.20836 0.001710 0.001015 -0.011294 9.30513 11.32711 17.20836 -0.001710 -0.001015 -0.011294 9.24874 11.42557 11.38287 -0.005369 0.002830 -0.002867 2.46221 8.34132 11.38287 0.005369 -0.002830 -0.002867 6.86453 16.37248 11.81869 -0.001312 0.006390 0.001474 4.84642 3.39442 11.81869 0.001312 -0.006390 0.001474 4.91912 3.37806 17.25044 0.005651 -0.004247 -0.003865 6.79183 16.38884 17.25044 -0.005651 0.004247 -0.003865 6.01220 6.48496 19.67532 -0.002532 0.005231 0.000259 5.69875 13.28193 19.67532 0.002532 -0.005231 0.000259 5.88054 13.35890 9.15326 0.003659 0.013021 0.019374 5.83041 6.40800 9.15326 -0.003659 -0.013021 0.019374 2.03193 16.28528 9.20504 0.005327 0.008815 -0.007173 9.67902 3.48162 9.20504 -0.005327 -0.008815 -0.007173 9.51257 3.44756 19.47289 -0.003886 -0.007909 0.008191 2.19838 16.31933 19.47289 0.003886 0.007909 0.008191 0.88682 6.52130 17.06493 -0.005112 0.000353 -0.009335 10.82413 13.24559 17.06493 0.005112 -0.000353 -0.009335 10.84250 13.24799 11.60694 -0.003908 0.027126 -0.000262 0.86846 6.51890 11.60694 0.003908 -0.027126 -0.000262 3.77607 19.07072 6.13834 -0.003595 -0.006023 -0.003234 7.93488 0.69618 6.13834 0.003595 0.006023 -0.003234 3.09919 9.11268 14.43838 -0.003565 0.000478 -0.001636 8.61177 10.65422 14.43838 0.003565 -0.000478 -0.001636 7.72070 9.33725 6.35556 0.005799 -0.007845 0.010821 3.99025 10.42965 6.35556 -0.005799 0.007845 0.010821 8.97320 19.26555 14.56839 -0.004982 0.002253 -0.000925 2.73775 0.50135 14.56839 0.004982 -0.002253 -0.000925 8.09376 15.36643 9.23135 0.002269 0.003936 -0.000253 3.61720 4.40047 9.23135 -0.002269 -0.003936 -0.000253 4.01155 4.20217 19.95140 0.011415 -0.015293 -0.018566 7.69940 15.56473 19.95140 -0.011415 0.015293 -0.018566 7.03970 5.41601 17.25246 -0.001717 -0.002386 0.005240 4.67125 14.35088 17.25246 0.001717 0.002386 0.005240 4.98145 14.09021 11.71410 0.017283 -0.014838 -0.015765 6.72950 5.67668 11.71410 -0.017283 0.014838 -0.015765 3.63344 19.21081 12.33377 -0.003211 0.000294 -0.009119 8.07751 0.55609 12.33377 0.003211 -0.000294 -0.009119 8.17511 0.70593 16.80497 0.007291 0.000583 -0.000719 3.53584 19.06097 16.80497 -0.007291 -0.000583 -0.000719 2.74358 9.07115 20.27129 0.008073 0.010968 -0.005966 8.96737 10.69575 20.27129 -0.008073 -0.010968 -0.005966 9.18508 10.54174 8.64382 0.001860 0.000149 -0.002208 2.52587 9.22515 8.64382 -0.001860 -0.000149 -0.002208 8.29129 19.17013 8.88636 -0.003360 -0.001807 0.001800 3.41966 0.59677 8.88636 0.003360 0.001807 0.001800 3.07041 0.88083 20.30446 0.006317 -0.000059 -0.003487 8.64054 18.88606 20.30446 -0.006317 0.000059 -0.003487 7.30157 9.27992 16.71957 0.004562 0.001050 -0.002536 4.40938 10.48698 16.71957 -0.004562 -0.001050 -0.002536 4.30639 10.33227 12.30542 -0.003514 0.005438 -0.003853 7.40456 9.43462 12.30542 0.003514 -0.005438 -0.003853 5.22144 16.01465 9.42965 -0.003003 0.000699 -0.004720 6.48951 3.75224 9.42965 0.003003 -0.000699 -0.004720 6.67476 3.68015 19.78978 -0.003015 -0.013027 -0.005906 5.03619 16.08674 19.78978 0.003015 0.013027 -0.005906 4.15716 6.03677 17.54092 0.002612 0.001712 0.002458 7.55379 13.73013 17.54092 -0.002612 -0.001712 0.002458 7.84608 13.74165 11.56698 -0.000328 -0.000992 -0.001815 3.86487 6.02525 11.56698 0.000328 0.000992 -0.001815 8.51706 6.82742 6.76788 0.001014 -0.004269 0.001448 3.19390 12.93948 6.76788 -0.001014 0.004269 0.001448 9.80628 16.77686 14.31243 0.001843 0.001726 -0.001676 1.90467 2.99004 14.31243 -0.001843 -0.001726 -0.001676 3.99803 18.10255 6.21757 -0.005897 0.004803 -0.005085 7.71292 1.66435 6.21757 0.005897 -0.004803 -0.005085 3.15443 8.12781 14.44112 -0.002733 -0.008090 0.003390 8.55652 11.63908 14.44112 0.002733 0.008090 0.003390 4.60123 19.55822 6.33113 0.002649 0.012562 -0.013975 7.10972 0.20868 6.33113 -0.002649 -0.012562 -0.013975 3.54446 9.38824 15.27648 0.000412 -0.001414 0.001846 8.16650 10.37866 15.27648 -0.000412 0.001414 0.001846 7.95914 8.35816 6.41205 -0.004233 0.007253 0.001817 3.75181 11.40874 6.41205 0.004233 -0.007253 0.001817 9.22311 18.29137 14.50087 0.006548 -0.007615 0.000963 2.48784 1.47553 14.50087 -0.006548 0.007615 0.000963 8.34740 9.76117 6.99098 -0.007868 -0.005103 -0.000598 3.36355 10.00573 6.99098 0.007868 0.005103 -0.000598 9.43174 19.59322 15.38260 0.003680 0.006304 0.005521 2.27921 0.17368 15.38260 -0.003680 -0.006304 0.005521 8.73168 14.69664 8.88194 0.002174 0.000354 -0.001668 2.97927 5.07026 8.88194 -0.002174 -0.000354 -0.001668 3.32981 4.89911 20.28132 -0.004988 0.005774 0.005954 8.38115 14.86778 20.28132 0.004988 -0.005774 0.005954 7.72260 4.77640 16.89937 -0.000408 0.001792 -0.001897 3.98835 14.99050 16.89937 0.000408 -0.001792 -0.001897 4.34291 14.82485 12.00210 -0.013860 0.017146 0.011440 7.36804 4.94204 12.00210 0.013860 -0.017146 0.011440 8.03551 16.06218 8.51979 -0.000716 0.004060 -0.002702 3.67544 3.70472 8.51979 0.000716 -0.004060 -0.002702 4.52503 3.93650 20.73375 0.002891 0.000408 0.010122 7.18592 15.83040 20.73375 -0.002891 -0.000408 0.010122 6.84997 6.04113 16.51838 -0.006695 0.005157 -0.005368 4.86098 13.72577 16.51838 0.006695 -0.005157 -0.005368 5.12684 13.55499 12.54379 -0.000430 -0.005460 0.009585 6.58411 6.21191 12.54379 0.000430 0.005460 0.009585 3.40829 18.25802 12.47263 0.000033 -0.000818 0.000605 8.30266 1.50888 12.47263 -0.000033 0.000818 0.000605 9.07442 0.87058 17.21113 -0.000177 -0.002708 0.001328 2.63653 18.89631 17.21113 0.000177 0.002708 0.001328 2.30873 8.17925 20.32896 0.005821 -0.003295 0.004835 9.40223 11.58765 20.32896 -0.005821 0.003295 0.004835 10.08659 10.70987 9.00731 0.002266 -0.003072 0.005448 1.62436 9.05702 9.00731 -0.002266 0.003072 0.005448 4.07286 19.54280 13.16240 0.000427 -0.005860 0.000349 7.63810 0.22410 13.16240 -0.000427 0.005860 0.000349 7.95525 1.62116 16.50924 -0.002498 0.000847 -0.002327 3.75570 18.14574 16.50924 0.002498 -0.000847 -0.002327 3.58518 8.93679 20.78030 -0.011632 -0.005231 -0.006628 8.12577 10.83011 20.78030 0.011632 0.005231 -0.006628 8.93834 11.44746 8.33494 0.001172 0.002197 -0.003009 2.77261 8.31943 8.33494 -0.001172 -0.002197 -0.003009 7.41373 18.87100 9.21070 -0.002217 -0.002417 -0.001631 4.29722 0.89590 9.21070 0.002217 0.002417 -0.001631 3.67137 1.63950 20.20759 0.002224 0.007987 -0.001482 8.03958 18.12740 20.20759 -0.002224 -0.007987 -0.001482 6.43475 8.95649 17.07101 -0.002896 -0.002061 -0.000979 5.27620 10.81041 17.07101 0.002896 0.002061 -0.000979 4.68557 11.13922 12.71689 -0.007646 -0.009755 0.002887 7.02538 8.62768 12.71689 0.007646 0.009755 0.002887 8.53824 18.48895 8.21473 -0.001323 0.006251 -0.001190 3.17271 1.27794 8.21473 0.001323 -0.006251 -0.001190 2.22363 1.21657 20.73344 -0.004711 0.001416 0.005699 9.48732 18.55033 20.73344 0.004711 -0.001416 0.005699 7.70498 8.51333 16.26418 -0.000421 -0.004221 0.000798 4.00597 11.25357 16.26418 0.000421 0.004221 0.000798 3.88050 9.84689 13.06487 0.003592 0.006365 0.002173 7.83045 9.92001 13.06487 -0.003592 -0.006365 0.002173 4.88131 16.05213 8.50557 -0.001231 0.004645 0.006916 6.82964 3.71477 8.50557 0.001231 -0.004645 0.006916 7.31951 4.07292 20.39983 0.014808 0.004743 -0.004178 4.39144 15.69398 20.39983 -0.014808 -0.004743 -0.004178 3.92047 6.03632 16.58828 -0.002330 -0.000891 -0.000829 7.79048 13.73057 16.58828 0.002330 0.000891 -0.000829 7.91283 13.84087 12.55829 -0.000167 0.004420 0.003793 3.79812 5.92602 12.55829 0.000167 -0.004420 0.003793 5.15778 16.92942 9.79192 -0.000499 -0.001319 -0.001092 6.55318 2.83748 9.79192 0.000499 0.001319 -0.001092 7.08467 2.78492 19.59029 -0.008301 0.003016 -0.002986 4.62629 16.98197 19.59029 0.008301 -0.003016 -0.002986 4.24895 6.98797 17.82052 -0.004637 -0.002622 0.000302 7.46201 12.77893 17.82052 0.004637 0.002622 0.000302 8.25254 12.85890 11.37795 0.000569 -0.002327 -0.003343 3.45841 6.90800 11.37795 -0.000569 0.002327 -0.003343 8.21768 5.92660 6.48478 0.004160 0.006017 0.003944 3.49327 13.84029 6.48478 -0.004160 -0.006017 0.003944 9.29212 15.97338 14.57331 -0.000540 -0.004365 0.001461 2.41883 3.79351 14.57331 0.000540 0.004365 0.001461 9.50188 6.78634 6.86052 -0.005499 -0.004787 0.000404 2.20907 12.98055 6.86052 0.005499 0.004787 0.000404 10.68506 16.69619 14.77190 0.005998 0.003584 0.002787 1.02589 3.07071 14.77190 -0.005998 -0.003584 0.002787 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.043593 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2176200581 eV energy without entropy= -1372.2176200581 energy(sigma->0) = -1372.21762006 d Force = 0.2269905E-04[ 0.869E-06, 0.445E-04] d Energy = 0.2810940E-04-0.541E-05 d Force = 0.1685748E+01[ 0.169E+01, 0.169E+01] d Ewald = 0.1685748E+01-0.446E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.3007748E-03 (-0.6415167E-02) number of electron 1119.9999999 magnetization augmentation part 70.0388214 magnetization free energy = -0.135031381096E+04 energy without entropy= -0.135031381096E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1541433E-03 (-0.1689594E-03) number of electron 1119.9999999 magnetization augmentation part 70.0386804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9439 0.9439 free energy = -0.135031396511E+04 energy without entropy= -0.135031396511E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.7678347E-05 (-0.3358682E-05) number of electron 1119.9999999 magnetization augmentation part 70.0386804 magnetization free energy = -0.135031395743E+04 energy without entropy= -0.135031395743E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.5072 2 -39.5072 3 -38.0443 4 -38.0443 5 -39.1816 6 -39.1816 7 -37.6742 8 -37.6742 9 -37.9952 10 -37.9952 11 -37.2441 12 -37.2441 13 -37.0130 14 -37.0130 15 -38.5139 16 -38.5139 17 -41.7584 18 -43.8142 19 -43.3639 20 -41.9140 21 -42.3311 22 -42.3311 23 -41.1532 24 -41.1532 25 -42.1563 26 -42.1563 27 -41.1103 28 -41.1103 29 -40.9402 30 -40.9402 31 -42.6347 32 -42.6347 33 -98.1772 34 -98.1772 35 -97.3272 36 -97.3272 37 -96.4875 38 -96.4875 39 -98.9323 40 -98.9323 41 -98.2800 42 -98.2800 43 -96.3369 44 -96.3369 45 -96.9274 46 -96.9274 47 -98.1425 48 -98.1425 49 -97.1198 50 -97.1198 51 -96.3738 52 -96.3738 53 -96.6119 54 -96.6119 55 -95.9752 56 -95.9752 57 -95.9126 58 -95.9126 59 -95.7900 60 -95.7900 61 -94.4000 62 -94.4000 63 -97.2632 64 -97.2632 65 -77.7749 66 -77.7749 67 -76.1903 68 -76.1903 69 -76.4677 70 -76.4677 71 -77.8921 72 -77.8921 73 -77.8649 74 -77.8649 75 -76.8016 76 -76.8016 77 -76.3710 78 -76.3710 79 -78.3609 80 -78.3609 81 -77.6412 82 -77.6412 83 -76.8372 84 -76.8372 85 -76.1258 86 -76.1258 87 -78.4464 88 -78.4464 89 -77.6490 90 -77.6490 91 -76.9803 92 -76.9803 93 -75.6908 94 -75.6908 95 -78.7016 96 -78.7016 97 -78.1311 98 -78.1311 99 -75.6907 100 -75.6907 101 -76.6959 102 -76.6959 103 -77.6683 104 -77.6683 105 -77.8741 106 -77.8741 107 -76.1938 108 -76.1938 109 -76.5241 110 -76.5241 111 -77.8509 112 -77.8509 113 -77.7893 114 -77.7893 115 -76.9215 116 -76.9215 117 -76.1996 118 -76.1996 119 -78.5002 120 -78.5002 121 -77.6684 122 -77.6684 123 -75.7646 124 -75.7646 125 -76.2840 126 -76.2840 127 -77.4791 128 -77.4791 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-0.004975 4.88114 8.42319 10.13507 0.014362 -0.007569 -0.004975 8.28581 18.31402 11.59294 0.004712 -0.001843 0.002618 3.42515 1.45287 11.59294 -0.004712 0.001843 0.002618 3.38896 1.50975 17.40261 -0.002427 -0.005374 0.001109 8.32200 18.25715 17.40261 0.002427 0.005374 0.001109 7.27400 8.51999 19.49662 0.005930 0.000218 0.003827 4.43695 11.24690 19.49662 -0.005930 -0.000218 0.003827 4.55378 11.31536 9.29001 0.010750 0.000346 0.009950 7.15717 8.45154 9.29001 -0.010750 -0.000346 0.009950 6.40312 18.34117 13.12124 -0.002305 -0.001383 -0.004260 5.30783 1.42573 13.12124 0.002305 0.001383 -0.004260 5.32393 1.43701 15.91348 0.004126 0.007037 0.009930 6.38702 18.32988 15.91348 -0.004126 -0.007037 0.009930 5.28643 8.44420 20.92251 0.002888 0.000232 0.006504 6.42452 11.32270 20.92251 -0.002888 -0.000232 0.006504 6.42541 11.52696 7.73689 0.003037 -0.013132 -0.006431 5.28555 8.23994 7.73689 -0.003037 0.013132 -0.006431 11.02152 18.20969 7.90617 0.004941 -0.005570 0.003678 0.68943 1.55721 7.90617 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-0.004196 6.01209 6.48503 19.67541 -0.002551 0.003473 -0.000230 5.69886 13.28187 19.67541 0.002551 -0.003473 -0.000230 5.88072 13.35898 9.15359 0.002368 0.009998 0.016487 5.83023 6.40792 9.15359 -0.002368 -0.009998 0.016487 2.03200 16.28534 9.20489 0.005920 0.003496 -0.007067 9.67895 3.48156 9.20489 -0.005920 -0.003496 -0.007067 9.51230 3.44738 19.47342 -0.002330 -0.009157 0.006731 2.19865 16.31952 19.47342 0.002330 0.009157 0.006731 0.88667 6.52132 17.06495 -0.003697 0.002032 -0.007671 10.82428 13.24558 17.06495 0.003697 -0.002032 -0.007671 10.84238 13.24820 11.60694 -0.004396 0.013721 -0.000228 0.86857 6.51869 11.60694 0.004396 -0.013721 -0.000228 3.77586 19.07088 6.13777 -0.003643 -0.002461 -0.003591 7.93509 0.69602 6.13777 0.003643 0.002461 -0.003591 3.09900 9.11263 14.43830 -0.000387 0.000150 0.003883 8.61195 10.65427 14.43830 0.000387 -0.000150 0.003883 7.72077 9.33708 6.35596 -0.001680 -0.005647 0.004147 3.99019 10.42981 6.35596 0.001680 0.005647 0.004147 8.97310 19.26587 14.56841 0.001689 -0.000776 0.004289 2.73785 0.50103 14.56841 -0.001689 0.000776 0.004289 8.09386 15.36687 9.23129 0.002457 0.004124 -0.001849 3.61710 4.40003 9.23129 -0.002457 -0.004124 -0.001849 4.01178 4.20160 19.95141 0.008698 -0.011802 -0.011677 7.69917 15.56530 19.95141 -0.008698 0.011802 -0.011677 7.03939 5.41617 17.25253 0.000765 -0.001295 -0.001524 4.67156 14.35072 17.25253 -0.000765 0.001295 -0.001524 4.98179 14.09017 11.71409 0.005730 -0.004810 -0.005383 6.72916 5.67673 11.71409 -0.005730 0.004810 -0.005383 3.63335 19.21075 12.33372 -0.003747 -0.000853 -0.007205 8.07760 0.55614 12.33372 0.003747 0.000853 -0.007205 8.17540 0.70602 16.80511 0.001058 0.000350 -0.003434 3.53555 19.06088 16.80511 -0.001058 -0.000350 -0.003434 2.74363 9.07117 20.27136 -0.003024 0.004834 -0.011181 8.96733 10.69572 20.27136 0.003024 -0.004834 -0.011181 9.18498 10.54159 8.64368 0.002340 0.005422 -0.001912 2.52597 9.22531 8.64368 -0.002340 -0.005422 -0.001912 8.29113 19.17008 8.88642 -0.003225 -0.000200 0.003123 3.41983 0.59682 8.88642 0.003225 0.000200 0.003123 3.07065 0.88119 20.30426 0.004178 0.004737 -0.000921 8.64031 18.88571 20.30426 -0.004178 -0.004737 -0.000921 7.30170 9.27996 16.71958 0.002341 -0.002250 -0.003414 4.40925 10.48693 16.71958 -0.002341 0.002250 -0.003414 4.30641 10.33245 12.30551 -0.002580 0.007174 -0.007547 7.40454 9.43445 12.30551 0.002580 -0.007174 -0.007547 5.22143 16.01481 9.42955 -0.000025 -0.002692 0.001534 6.48952 3.75209 9.42955 0.000025 0.002692 0.001534 6.67487 3.68013 19.78968 -0.003990 -0.011351 -0.005693 5.03608 16.08677 19.78968 0.003990 0.011351 -0.005693 4.15695 6.03670 17.54084 0.004368 0.003621 0.010103 7.55401 13.73019 17.54084 -0.004368 -0.003621 0.010103 7.84611 13.74164 11.56691 -0.000776 0.001305 -0.001243 3.86484 6.02526 11.56691 0.000776 -0.001305 -0.001243 8.51713 6.82719 6.76803 -0.000180 0.001837 0.002816 3.19383 12.93971 6.76803 0.000180 -0.001837 0.002816 9.80649 16.77726 14.31268 0.005061 0.002409 -0.001245 1.90447 2.98964 14.31268 -0.005061 -0.002409 -0.001245 3.99813 18.10289 6.21710 -0.005038 0.001403 -0.004302 7.71283 1.66401 6.21710 0.005038 -0.001403 -0.004302 3.15410 8.12773 14.44103 -0.002550 -0.006988 0.003226 8.55685 11.63917 14.44103 0.002550 0.006988 0.003226 4.60107 19.55880 6.32927 0.002383 0.012037 -0.012579 7.10988 0.20810 6.32927 -0.002383 -0.012037 -0.012579 3.54418 9.38802 15.27669 -0.001973 -0.002620 -0.003456 8.16677 10.37888 15.27669 0.001973 0.002620 -0.003456 7.95910 8.35818 6.41238 -0.002680 0.001550 0.001871 3.75185 11.40872 6.41238 0.002680 -0.001550 0.001871 9.22347 18.29162 14.50088 0.003934 -0.002873 0.001376 2.48748 1.47528 14.50088 -0.003934 0.002873 0.001376 8.34725 9.76099 6.99128 -0.001704 -0.001401 0.004800 3.36370 10.00590 6.99128 0.001704 0.001401 0.004800 9.43206 19.59373 15.38251 -0.000287 0.004071 0.000382 2.27889 0.17317 15.38251 0.000287 -0.004071 0.000382 8.73189 14.69713 8.88186 0.001228 0.000592 -0.000985 2.97907 5.06977 8.88186 -0.001228 -0.000592 -0.000985 3.32978 4.89866 20.28133 -0.000869 0.001956 0.003938 8.38117 14.86824 20.28133 0.000869 -0.001956 0.003938 7.72225 4.77642 16.89923 -0.003132 0.004692 0.000402 3.98870 14.99048 16.89923 0.003132 -0.004692 0.000402 4.34285 14.82512 12.00232 -0.004232 0.006245 0.006076 7.36810 4.94178 12.00232 0.004232 -0.006245 0.006076 8.03564 16.06265 8.51974 -0.000957 0.003385 -0.001949 3.67531 3.70425 8.51974 0.000957 -0.003385 -0.001949 4.52539 3.93622 20.73390 0.000656 0.002133 0.006175 7.18557 15.83068 20.73390 -0.000656 -0.002133 0.006175 6.84950 6.04124 16.51828 -0.005618 0.001629 -0.000860 4.86145 13.72566 16.51828 0.005618 -0.001629 -0.000860 5.12701 13.55503 12.54402 -0.000381 -0.003520 0.005453 6.58395 6.21186 12.54402 0.000381 0.003520 0.005453 3.40806 18.25793 12.47254 0.001089 0.001710 0.000787 8.30289 1.50896 12.47254 -0.001089 -0.001710 0.000787 9.07453 0.87044 17.21143 0.004212 -0.001428 0.003023 2.63642 18.89645 17.21143 -0.004212 0.001428 0.003023 2.30866 8.17905 20.32879 0.010589 0.004596 0.004986 9.40229 11.58785 20.32879 -0.010589 -0.004596 0.004986 10.08648 10.70988 9.00724 0.000898 -0.003825 0.004586 1.62447 9.05702 9.00724 -0.000898 0.003825 0.004586 4.07270 19.54282 13.16243 -0.000079 -0.007424 -0.001337 7.63825 0.22408 13.16243 0.000079 0.007424 -0.001337 7.95567 1.62139 16.50950 -0.001964 -0.000772 -0.001811 3.75529 18.14551 16.50950 0.001964 0.000772 -0.001811 3.58511 8.93681 20.78019 -0.005724 -0.006769 -0.002444 8.12584 10.83009 20.78019 0.005724 0.006769 -0.002444 8.93820 11.44743 8.33481 0.002048 -0.002102 -0.001428 2.77275 8.31947 8.33481 -0.002048 0.002102 -0.001428 7.41357 18.87089 9.21064 -0.002638 -0.002433 -0.000877 4.29738 0.89600 9.21064 0.002638 0.002433 -0.000877 3.67142 1.64006 20.20717 0.000594 0.005480 -0.001148 8.03953 18.12684 20.20717 -0.000594 -0.005480 -0.001148 6.43474 8.95648 17.07087 -0.000105 -0.000931 -0.001720 5.27621 10.81042 17.07087 0.000105 0.000931 -0.001720 4.68561 11.13953 12.71676 -0.008700 -0.011719 0.003567 7.02534 8.62737 12.71676 0.008700 0.011719 0.003567 8.53798 18.48925 8.21449 -0.000422 0.004859 -0.002626 3.17297 1.27765 8.21449 0.000422 -0.004859 -0.002626 2.22388 1.21692 20.73357 -0.001177 -0.001171 0.002846 9.48707 18.54998 20.73357 0.001177 0.001171 0.002846 7.70515 8.51339 16.26409 -0.001308 -0.002270 0.001943 4.00580 11.25351 16.26409 0.001308 0.002270 0.001943 3.88065 9.84696 13.06489 0.003047 0.006416 0.004513 7.83030 9.91994 13.06489 -0.003047 -0.006416 0.004513 4.88100 16.05224 8.50576 -0.003489 0.004909 0.000075 6.82995 3.71465 8.50576 0.003489 -0.004909 0.000075 7.32060 4.07265 20.39883 0.015416 0.005949 -0.002638 4.39035 15.69425 20.39883 -0.015416 -0.005949 -0.002638 3.92017 6.03619 16.58837 -0.003415 -0.000051 -0.006274 7.79078 13.73071 16.58837 0.003415 0.000051 -0.006274 7.91295 13.84098 12.55821 -0.000149 0.004135 0.003600 3.79800 5.92592 12.55821 0.000149 -0.004135 0.003600 5.15765 16.92943 9.79193 -0.000789 0.001727 -0.000061 6.55330 2.83747 9.79193 0.000789 -0.001727 -0.000061 7.08423 2.78477 19.59017 -0.007911 0.000764 -0.004202 4.62673 16.98213 19.59017 0.007911 -0.000764 -0.004202 4.24853 6.98793 17.82068 -0.004340 -0.005014 -0.001418 7.46242 12.77897 17.82068 0.004340 0.005014 -0.001418 8.25242 12.85889 11.37790 0.001416 -0.004010 -0.003566 3.45853 6.90801 11.37790 -0.001416 0.004010 -0.003566 8.21776 5.92657 6.48484 0.002975 0.000570 0.002343 3.49319 13.84033 6.48484 -0.002975 -0.000570 0.002343 9.29238 15.97378 14.57352 -0.001891 -0.005450 0.001475 2.41858 3.79311 14.57352 0.001891 0.005450 0.001475 9.50186 6.78618 6.86097 -0.003157 -0.005363 0.000069 2.20909 12.98071 6.86097 0.003157 0.005363 0.000069 10.68529 16.69647 14.77216 0.004728 0.003797 0.001822 1.02567 3.07043 14.77216 -0.004728 -0.003797 0.001822 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.050337 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2179485538 eV energy without entropy= -1372.2179485538 energy(sigma->0) = -1372.21794855 d Force = 0.3226053E-03[ 0.247E-03, 0.398E-03] d Energy = 0.3284958E-03-0.589E-05 d Force =-0.3872432E+01[-0.387E+01,-0.387E+01] d Ewald =-0.3872433E+01 0.129E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000328 1 .order -0.000323 -0.000398 -0.000247 (g-gl).g = 0.142E-02 g.g = 0.153E-02 gl.gl = 0.205E-02 g(Force) = 0.153E-02 g(Stress)= 0.000E+00 ortho =-0.822E-05 gamma = 0.68983 trial = 0.26048 opt step = 0.68925 (harmonic = 0.68925) maximal distance =0.00287740 next E = -1372.218146 (d E = -0.00053) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 10.2 % volume of typ 2: 3.1 % volume of typ 3: 1.3 % volume of typ 4: 1.2 % volume of typ 5: 3.2 % volume of typ 6: 0.2 % total charge # of ion s p d tot ------------------------------------------ 1 2.039 6.017 0.221 8.276 2 2.039 6.017 0.221 8.276 3 2.033 6.015 0.215 8.263 4 2.033 6.015 0.215 8.263 5 2.063 6.058 0.280 8.402 6 2.063 6.058 0.280 8.402 7 2.055 6.057 0.272 8.383 8 2.055 6.057 0.272 8.383 9 2.049 6.055 0.272 8.376 10 2.049 6.055 0.272 8.376 11 2.037 6.030 0.244 8.311 12 2.037 6.030 0.244 8.311 13 2.048 6.050 0.271 8.369 14 2.048 6.050 0.271 8.369 15 2.042 6.045 0.265 8.352 16 2.042 6.045 0.265 8.352 17 0.254 0.386 0.255 0.895 18 0.301 0.430 0.273 1.005 19 0.307 0.448 0.289 1.044 20 0.252 0.381 0.252 0.886 21 0.266 0.411 0.274 0.951 22 0.266 0.411 0.274 0.951 23 0.263 0.404 0.267 0.934 24 0.263 0.404 0.267 0.934 25 0.253 0.381 0.252 0.886 26 0.253 0.381 0.252 0.886 27 0.254 0.380 0.247 0.881 28 0.254 0.380 0.247 0.881 29 0.254 0.378 0.246 0.879 30 0.254 0.378 0.246 0.879 31 0.250 0.377 0.249 0.875 32 0.250 0.377 0.249 0.875 33 1.048 1.905 0.828 3.781 34 1.048 1.905 0.828 3.781 35 1.048 1.904 0.827 3.780 36 1.048 1.904 0.827 3.780 37 1.050 1.897 0.811 3.758 38 1.050 1.897 0.811 3.758 39 1.048 1.907 0.832 3.788 40 1.048 1.907 0.832 3.788 41 1.050 1.902 0.821 3.773 42 1.050 1.902 0.821 3.773 43 1.052 1.897 0.805 3.754 44 1.052 1.897 0.805 3.754 45 1.049 1.900 0.821 3.770 46 1.049 1.900 0.821 3.770 47 1.049 1.903 0.822 3.774 48 1.049 1.903 0.822 3.774 49 1.317 2.846 0.002 4.165 50 1.317 2.846 0.002 4.165 51 1.318 2.851 0.003 4.172 52 1.318 2.851 0.003 4.172 53 1.318 2.844 0.002 4.164 54 1.318 2.844 0.002 4.164 55 1.318 2.845 0.002 4.165 56 1.318 2.845 0.002 4.165 57 1.317 2.862 0.004 4.182 58 1.317 2.862 0.004 4.182 59 1.318 2.859 0.003 4.180 60 1.318 2.859 0.003 4.180 61 1.317 2.852 0.003 4.172 62 1.317 2.852 0.003 4.172 63 1.317 2.850 0.002 4.169 64 1.317 2.850 0.002 4.169 65 1.263 2.932 0.016 4.211 66 1.263 2.932 0.016 4.211 67 1.259 2.905 0.013 4.177 68 1.259 2.905 0.013 4.177 69 1.261 2.929 0.015 4.206 70 1.261 2.929 0.015 4.206 71 1.258 2.917 0.013 4.188 72 1.258 2.917 0.013 4.188 73 1.260 2.916 0.014 4.190 74 1.260 2.916 0.014 4.190 75 1.263 2.924 0.016 4.203 76 1.263 2.924 0.016 4.203 77 1.259 2.898 0.012 4.170 78 1.259 2.898 0.012 4.170 79 1.264 2.934 0.017 4.215 80 1.264 2.934 0.017 4.215 81 1.262 2.932 0.016 4.210 82 1.262 2.932 0.016 4.210 83 1.263 2.920 0.016 4.198 84 1.263 2.920 0.016 4.198 85 1.259 2.931 0.015 4.204 86 1.259 2.931 0.015 4.204 87 1.262 2.919 0.016 4.197 88 1.262 2.919 0.016 4.197 89 1.263 2.929 0.016 4.208 90 1.263 2.929 0.016 4.208 91 1.258 2.932 0.014 4.204 92 1.258 2.932 0.014 4.204 93 1.278 2.890 0.020 4.188 94 1.278 2.890 0.020 4.188 95 1.257 2.926 0.013 4.196 96 1.257 2.926 0.013 4.196 97 1.256 2.931 0.012 4.199 98 1.256 2.931 0.012 4.199 99 1.275 2.889 0.018 4.182 100 1.275 2.889 0.018 4.182 101 1.256 2.926 0.013 4.195 102 1.256 2.926 0.013 4.195 103 1.261 2.930 0.016 4.207 104 1.261 2.930 0.016 4.207 105 1.261 2.913 0.015 4.190 106 1.261 2.913 0.015 4.190 107 1.257 2.923 0.013 4.193 108 1.257 2.923 0.013 4.193 109 1.261 2.922 0.015 4.198 110 1.261 2.922 0.015 4.198 111 1.259 2.928 0.014 4.201 112 1.259 2.928 0.014 4.201 113 1.258 2.930 0.014 4.203 114 1.258 2.930 0.014 4.203 115 1.259 2.927 0.015 4.201 116 1.259 2.927 0.015 4.201 117 1.256 2.932 0.014 4.201 118 1.256 2.932 0.014 4.201 119 1.261 2.932 0.015 4.209 120 1.261 2.932 0.015 4.209 121 1.269 2.904 0.017 4.190 122 1.269 2.904 0.017 4.190 123 1.269 2.900 0.017 4.185 124 1.269 2.900 0.017 4.185 125 1.269 2.900 0.017 4.186 126 1.269 2.900 0.017 4.186 127 1.270 2.902 0.017 4.190 128 1.270 2.902 0.017 4.190 129 1.231 2.983 0.012 4.225 130 1.231 2.983 0.012 4.225 131 1.237 2.973 0.012 4.222 132 1.237 2.973 0.012 4.222 133 1.232 2.980 0.011 4.223 134 1.232 2.980 0.011 4.223 135 1.235 2.980 0.011 4.226 136 1.235 2.980 0.011 4.226 137 1.238 2.970 0.012 4.220 138 1.238 2.970 0.012 4.220 139 1.240 2.965 0.012 4.217 140 1.240 2.965 0.012 4.217 141 1.238 2.973 0.012 4.223 142 1.238 2.973 0.012 4.223 143 1.238 2.978 0.011 4.227 144 1.238 2.978 0.011 4.227 145 1.233 2.990 0.011 4.234 146 1.233 2.990 0.011 4.234 147 1.240 2.968 0.013 4.222 148 1.240 2.968 0.013 4.222 149 1.238 2.976 0.012 4.226 150 1.238 2.976 0.012 4.226 151 1.242 2.961 0.013 4.217 152 1.242 2.961 0.013 4.217 153 1.239 2.974 0.013 4.226 154 1.239 2.974 0.013 4.226 155 1.238 2.972 0.013 4.223 156 1.238 2.972 0.013 4.223 157 1.240 2.969 0.013 4.222 158 1.240 2.969 0.013 4.222 159 1.231 2.991 0.011 4.233 160 1.231 2.991 0.011 4.233 161 1.232 2.991 0.012 4.234 162 1.232 2.991 0.012 4.234 163 1.235 2.982 0.012 4.229 164 1.235 2.982 0.012 4.229 165 1.233 2.990 0.012 4.235 166 1.233 2.990 0.012 4.235 167 1.231 2.996 0.011 4.239 168 1.231 2.996 0.011 4.239 169 1.240 2.955 0.013 4.208 170 1.240 2.955 0.013 4.208 171 1.242 2.957 0.013 4.212 172 1.242 2.957 0.013 4.212 173 0.143 0.006 0.000 0.149 174 0.143 0.006 0.000 0.149 175 0.149 0.006 0.000 0.155 176 0.149 0.006 0.000 0.155 177 0.152 0.006 0.000 0.158 178 0.152 0.006 0.000 0.158 179 0.147 0.006 0.000 0.153 180 0.147 0.006 0.000 0.153 181 0.139 0.006 0.000 0.145 182 0.139 0.006 0.000 0.145 183 0.140 0.006 0.000 0.147 184 0.140 0.006 0.000 0.147 185 0.148 0.006 0.000 0.154 186 0.148 0.006 0.000 0.154 187 0.147 0.006 0.000 0.153 188 0.147 0.006 0.000 0.153 189 0.149 0.006 0.000 0.155 190 0.149 0.006 0.000 0.155 191 0.135 0.006 0.000 0.141 192 0.135 0.006 0.000 0.141 193 0.144 0.006 0.000 0.151 194 0.144 0.006 0.000 0.151 195 0.141 0.006 0.000 0.147 196 0.141 0.006 0.000 0.147 197 0.145 0.006 0.000 0.152 198 0.145 0.006 0.000 0.152 199 0.156 0.006 0.000 0.163 200 0.156 0.006 0.000 0.163 201 0.151 0.006 0.000 0.158 202 0.151 0.006 0.000 0.158 203 0.144 0.006 0.000 0.151 204 0.144 0.006 0.000 0.151 205 0.148 0.006 0.000 0.154 206 0.148 0.006 0.000 0.154 207 0.144 0.006 0.000 0.150 208 0.144 0.006 0.000 0.150 209 0.146 0.006 0.000 0.152 210 0.146 0.006 0.000 0.152 211 0.150 0.006 0.000 0.157 212 0.150 0.006 0.000 0.157 213 0.145 0.006 0.000 0.151 214 0.145 0.006 0.000 0.151 215 0.150 0.006 0.000 0.156 216 0.150 0.006 0.000 0.156 217 0.147 0.006 0.000 0.153 218 0.147 0.006 0.000 0.153 219 0.149 0.006 0.000 0.155 220 0.149 0.006 0.000 0.155 221 0.152 0.006 0.000 0.158 222 0.152 0.006 0.000 0.158 223 0.156 0.006 0.000 0.163 224 0.156 0.006 0.000 0.163 225 0.147 0.006 0.000 0.154 226 0.147 0.006 0.000 0.154 227 0.150 0.006 0.000 0.156 228 0.150 0.006 0.000 0.156 229 0.148 0.006 0.000 0.155 230 0.148 0.006 0.000 0.155 231 0.140 0.006 0.000 0.147 232 0.140 0.006 0.000 0.147 233 0.153 0.006 0.000 0.159 234 0.153 0.006 0.000 0.159 235 0.144 0.006 0.000 0.150 236 0.144 0.006 0.000 0.150 237 0.149 0.006 0.000 0.155 238 0.149 0.006 0.000 0.155 239 0.158 0.006 0.000 0.164 240 0.158 0.006 0.000 0.164 241 0.151 0.006 0.000 0.157 242 0.151 0.006 0.000 0.157 243 0.144 0.006 0.000 0.151 244 0.144 0.006 0.000 0.151 245 0.147 0.006 0.000 0.154 246 0.147 0.006 0.000 0.154 247 0.140 0.006 0.000 0.146 248 0.140 0.006 0.000 0.146 249 0.144 0.006 0.000 0.150 250 0.144 0.006 0.000 0.150 251 0.146 0.006 0.000 0.152 252 0.146 0.006 0.000 0.152 253 0.148 0.006 0.000 0.155 254 0.148 0.006 0.000 0.155 255 0.150 0.006 0.000 0.156 256 0.150 0.006 0.000 0.156 257 0.148 0.006 0.000 0.155 258 0.148 0.006 0.000 0.155 259 0.146 0.006 0.000 0.152 260 0.146 0.006 0.000 0.152 -------------------------------------------------- tot 222.91 497.33 22.93 743.17 total amount of memory used by VASP MPI-rank0 593357. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 96946. kBytes fftplans : 50838. kBytes grid : 248762. kBytes one-center: 2109. kBytes wavefun : 164702. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 60671.227 User time (sec): 57331.932 System time (sec): 3339.294 Elapsed time (sec): 60839.400 Maximum memory used (kb): 914460. Average memory used (kb): N/A Minor page faults: 6033527 Major page faults: 1 Voluntary context switches: 76007