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 2023.05.14 11:32:00 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_0.05_D2_normal_700_realspace_211_e4 PREC = Normal ENCUT = 700 IBRION = 2 NSW = 800 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-04 EDIFFG = -0.050000000000000003 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE K_sv 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 16.25 optimisation between [QCUT,QGAM] = [ 13.49, 26.98] = [ 50.95,203.80] Ry Optimized for a Real-space Cutoff 1.28 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 13.489 11.234 0.33E-04 0.25E-04 0.63E-07 0 10 13.489 12.505 0.56E-04 0.48E-04 0.13E-06 1 10 13.489 167.359 0.44E-03 0.13E-02 0.17E-05 1 10 13.489 168.875 0.44E-03 0.13E-02 0.18E-05 2 9 13.489 3.435 0.16E-03 0.58E-04 0.54E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 18.90 optimisation between [QCUT,QGAM] = [ 13.42, 27.02] = [ 50.41,204.49] Ry Optimized for a Real-space Cutoff 1.14 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.417 28.265 0.11E-03 0.54E-04 0.14E-06 0 9 13.417 10.429 0.91E-04 0.37E-04 0.11E-06 1 9 13.417 13.073 0.20E-03 0.32E-03 0.97E-07 1 9 13.417 9.625 0.16E-03 0.26E-03 0.80E-07 2 8 13.417 4.652 0.41E-03 0.26E-03 0.86E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 13.49, 26.99] = [ 50.98,203.92] Ry Optimized for a Real-space Cutoff 1.07 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 187.594 0.30E-03 0.16E-03 0.81E-07 0 9 13.493 164.243 0.29E-03 0.16E-03 0.81E-07 1 8 13.493 67.533 0.16E-03 0.18E-03 0.16E-06 1 8 13.493 50.729 0.16E-03 0.18E-03 0.15E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 13.49, 26.99] = [ 50.98,203.92] Ry Optimized for a Real-space Cutoff 1.07 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 168.010 0.26E-03 0.15E-03 0.76E-07 0 9 13.493 164.674 0.26E-03 0.15E-03 0.74E-07 1 8 13.493 69.222 0.16E-03 0.18E-03 0.16E-06 1 8 13.493 56.786 0.16E-03 0.18E-03 0.16E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 13.37, 26.98] = [ 50.04,203.89] Ry Optimized for a Real-space Cutoff 0.98 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 13.368 20.381 0.45E-03 0.56E-03 0.97E-07 0 8 13.368 15.268 0.48E-03 0.61E-03 0.10E-06 1 7 13.368 5.964 0.33E-03 0.59E-03 0.95E-07 1 7 13.368 5.382 0.27E-03 0.50E-03 0.84E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 13.34, 27.02] = [ 49.83,204.46] Ry Optimized for a Real-space Cutoff 0.93 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 13.340 19.460 0.47E-03 0.72E-04 0.17E-06 0 7 13.340 12.209 0.45E-03 0.63E-04 0.16E-06 1 7 13.340 4.655 0.21E-03 0.61E-03 0.12E-06 PAW_PBE K_sv 06Sep2000 : energy of atom 1 EATOM= -775.0067 kinetic energy error for atom= 0.0005 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0007 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0011 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: kainite_010_0.05_D2_normal_700_realspace 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 0.420 0.306 0.224- 96 2.90 120 2.93 64 3.27 54 3.29 50 3.35 40 3.56 18 4.02 6 4.28 2 0.580 0.694 0.224- 95 2.90 119 2.93 63 3.27 53 3.29 49 3.35 39 3.56 18 4.02 5 4.28 3 0.420 0.806 0.500- 89 2.90 92 2.90 113 2.93 116 2.93 57 3.27 60 3.27 56 3.29 52 3.35 33 3.56 36 3.56 17 4.02 8 4.28 4 0.580 0.194 0.500- 90 2.90 91 2.90 114 2.93 115 2.93 58 3.27 59 3.27 55 3.29 51 3.35 34 3.56 35 3.56 17 4.02 7 4.28 5 0.933 0.809 0.224- 121 2.85 97 2.85 53 3.15 63 3.20 49 3.25 42 3.45 19 3.92 2 4.28 15 4.28 6 0.067 0.191 0.224- 122 2.85 98 2.85 54 3.15 64 3.20 50 3.25 41 3.45 19 3.92 1 4.28 16 4.28 7 0.933 0.309 0.500- 125 2.85 128 2.85 101 2.85 104 2.85 55 3.15 58 3.20 59 3.20 51 3.25 46 3.45 47 3.45 20 3.92 4 4.28 11 4.28 10 4.28 8 0.067 0.691 0.500- 126 2.85 127 2.85 102 2.85 103 2.85 56 3.15 57 3.20 60 3.20 52 3.25 45 3.45 48 3.45 20 3.92 3 4.28 12 4.28 9 4.28 9 0.842 0.805 0.394- 81 2.84 121 2.87 127 2.87 65 2.89 167 2.90 137 2.94 113 3.01 57 3.12 171 3.18 42 3.45 33 3.52 22 3.68 15 3.99 26 4.02 8 4.28 10 0.158 0.195 0.394- 82 2.84 122 2.87 128 2.87 66 2.89 168 2.90 138 2.94 114 3.01 58 3.12 172 3.18 41 3.45 34 3.52 21 3.68 16 3.99 25 4.02 7 4.28 11 0.158 0.195 0.606- 83 2.84 123 2.87 125 2.87 67 2.89 165 2.90 139 2.94 115 3.01 59 3.12 172 3.18 44 3.45 35 3.52 24 3.68 13 3.99 28 4.02 7 4.28 12 0.842 0.805 0.606- 84 2.84 124 2.87 126 2.87 68 2.89 166 2.90 140 2.94 116 3.01 60 3.12 171 3.18 43 3.45 36 3.52 23 3.68 14 3.99 27 4.02 8 4.28 13 0.842 0.305 0.670- 85 2.84 125 2.87 123 2.87 69 2.89 163 2.90 141 2.94 117 3.01 61 3.12 46 3.45 37 3.52 24 3.68 11 3.99 30 4.02 14 0.158 0.695 0.670- 86 2.84 126 2.87 124 2.87 70 2.89 164 2.90 142 2.94 118 3.01 62 3.12 45 3.45 38 3.52 23 3.68 12 3.99 29 4.02 15 0.158 0.695 0.330- 87 2.84 127 2.87 121 2.87 71 2.89 161 2.90 143 2.94 119 3.01 63 3.12 170 3.18 48 3.45 39 3.52 22 3.68 9 3.99 32 4.02 5 4.28 16 0.842 0.305 0.330- 88 2.84 128 2.87 122 2.87 72 2.89 162 2.90 144 2.94 120 3.01 64 3.12 169 3.18 47 3.45 40 3.52 21 3.68 10 3.99 31 4.02 6 4.28 17 0.500 0.000 0.500- 135 2.03 136 2.03 91 2.09 92 2.09 89 2.09 90 2.09 3 4.02 4 4.02 18 0.500 0.500 0.224- 133 2.03 134 2.03 95 2.09 96 2.09 1 4.02 2 4.02 19 0.000 0.000 0.224- 97 2.08 98 2.08 129 2.08 130 2.08 5 3.92 6 3.92 20 0.000 0.500 0.500- 101 2.08 102 2.08 103 2.08 104 2.08 131 2.08 132 2.08 7 3.92 8 3.92 21 0.500 0.250 0.362- 162 2.05 168 2.05 138 2.07 144 2.07 120 2.10 114 2.10 10 3.68 16 3.68 22 0.500 0.750 0.362- 161 2.05 167 2.05 137 2.07 143 2.07 119 2.10 113 2.10 9 3.68 15 3.68 23 0.500 0.750 0.638- 164 2.05 166 2.05 140 2.07 142 2.07 118 2.10 116 2.10 12 3.68 14 3.68 24 0.500 0.250 0.638- 163 2.05 165 2.05 139 2.07 141 2.07 117 2.10 115 2.10 11 3.68 13 3.68 25 0.246 0.998 0.362- 66 2.04 145 2.07 154 2.08 73 2.09 105 2.11 82 2.13 10 4.02 26 0.754 0.002 0.362- 65 2.04 146 2.07 153 2.08 74 2.09 106 2.11 81 2.13 9 4.02 27 0.754 0.002 0.638- 68 2.04 147 2.07 156 2.08 75 2.09 107 2.11 84 2.13 12 4.02 28 0.246 0.998 0.638- 67 2.04 148 2.07 155 2.08 76 2.09 108 2.11 83 2.13 11 4.02 29 0.246 0.498 0.638- 70 2.04 149 2.07 158 2.08 77 2.09 109 2.11 86 2.13 14 4.02 30 0.754 0.502 0.638- 69 2.04 150 2.07 157 2.08 78 2.09 110 2.11 85 2.13 13 4.02 31 0.754 0.502 0.362- 72 2.04 151 2.07 160 2.08 79 2.09 111 2.11 88 2.13 16 4.02 32 0.246 0.498 0.362- 71 2.04 152 2.07 159 2.08 80 2.09 112 2.11 87 2.13 15 4.02 33 0.518 0.904 0.405- 81 1.48 73 1.48 113 1.49 89 1.51 9 3.52 3 3.56 34 0.482 0.096 0.405- 82 1.48 74 1.48 114 1.49 90 1.51 10 3.52 4 3.56 35 0.482 0.096 0.595- 83 1.48 75 1.48 115 1.49 91 1.51 11 3.52 4 3.56 36 0.518 0.904 0.595- 84 1.48 76 1.48 116 1.49 92 1.51 12 3.52 3 3.56 37 0.518 0.404 0.682- 85 1.48 77 1.48 117 1.49 93 1.51 13 3.52 38 0.482 0.596 0.682- 86 1.48 78 1.48 118 1.49 94 1.51 14 3.52 39 0.482 0.596 0.318- 87 1.48 79 1.48 119 1.49 95 1.51 15 3.52 2 3.56 40 0.518 0.404 0.318- 88 1.48 80 1.48 120 1.49 96 1.51 16 3.52 1 3.56 41 0.988 0.098 0.318- 122 1.47 66 1.49 106 1.49 98 1.51 6 3.45 10 3.45 42 0.012 0.902 0.318- 121 1.47 65 1.49 105 1.49 97 1.51 5 3.45 9 3.45 43 0.012 0.902 0.682- 124 1.47 68 1.49 108 1.49 100 1.51 12 3.45 44 0.988 0.098 0.682- 123 1.47 67 1.49 107 1.49 99 1.51 11 3.45 45 0.988 0.598 0.595- 126 1.47 70 1.49 110 1.49 102 1.51 8 3.45 14 3.45 46 0.012 0.402 0.595- 125 1.47 69 1.49 109 1.49 101 1.51 7 3.45 13 3.45 47 0.012 0.402 0.405- 128 1.47 72 1.49 112 1.49 104 1.51 7 3.45 16 3.45 48 0.988 0.598 0.405- 127 1.47 71 1.49 111 1.49 103 1.51 8 3.45 15 3.45 49 0.273 0.792 0.224- 5 3.25 2 3.35 50 0.727 0.208 0.224- 6 3.25 1 3.35 51 0.273 0.292 0.500- 7 3.25 4 3.35 52 0.727 0.708 0.500- 8 3.25 3 3.35 53 0.610 0.858 0.224- 5 3.15 2 3.29 54 0.390 0.142 0.224- 6 3.15 1 3.29 55 0.610 0.358 0.500- 7 3.15 4 3.29 56 0.390 0.642 0.500- 8 3.15 3 3.29 57 0.133 0.817 0.439- 9 3.12 8 3.20 3 3.27 58 0.867 0.183 0.439- 10 3.12 7 3.20 4 3.27 59 0.867 0.183 0.561- 11 3.12 7 3.20 4 3.27 60 0.133 0.817 0.561- 12 3.12 8 3.20 3 3.27 61 0.133 0.317 0.715- 13 3.12 62 0.867 0.683 0.715- 14 3.12 63 0.867 0.683 0.285- 15 3.12 5 3.20 2 3.27 64 0.133 0.317 0.285- 16 3.12 6 3.20 1 3.27 65 0.921 0.930 0.357- 42 1.49 26 2.04 9 2.89 66 0.079 0.070 0.357- 41 1.49 25 2.04 10 2.89 67 0.079 0.070 0.643- 44 1.49 28 2.04 11 2.89 68 0.921 0.930 0.643- 43 1.49 27 2.04 12 2.89 69 0.921 0.430 0.633- 46 1.49 30 2.04 13 2.89 70 0.079 0.570 0.633- 45 1.49 29 2.04 14 2.89 71 0.079 0.570 0.367- 48 1.49 32 2.04 15 2.89 72 0.921 0.430 0.367- 47 1.49 31 2.04 16 2.89 73 0.425 0.929 0.367- 33 1.48 25 2.09 74 0.575 0.071 0.367- 34 1.48 26 2.09 75 0.575 0.071 0.633- 35 1.48 27 2.09 76 0.425 0.929 0.633- 36 1.48 28 2.09 77 0.425 0.429 0.644- 37 1.48 29 2.09 78 0.575 0.571 0.644- 38 1.48 30 2.09 79 0.575 0.571 0.356- 39 1.48 31 2.09 80 0.425 0.429 0.356- 40 1.48 32 2.09 81 0.658 0.926 0.399- 33 1.48 26 2.13 9 2.84 82 0.342 0.074 0.399- 34 1.48 25 2.13 10 2.84 83 0.342 0.074 0.601- 35 1.48 28 2.13 11 2.84 84 0.658 0.926 0.601- 36 1.48 27 2.13 12 2.84 85 0.658 0.426 0.675- 37 1.48 30 2.13 13 2.84 86 0.342 0.574 0.675- 38 1.48 29 2.13 14 2.84 87 0.342 0.574 0.325- 39 1.48 32 2.13 15 2.84 88 0.658 0.426 0.325- 40 1.48 31 2.13 16 2.84 89 0.456 0.929 0.451- 33 1.51 17 2.09 3 2.90 90 0.544 0.071 0.451- 34 1.51 17 2.09 4 2.90 91 0.544 0.071 0.549- 35 1.51 17 2.09 4 2.90 92 0.456 0.929 0.549- 36 1.51 17 2.09 3 2.90 93 0.456 0.429 0.727- 37 1.51 94 0.544 0.571 0.727- 38 1.51 95 0.544 0.571 0.273- 39 1.51 18 2.09 2 2.90 96 0.456 0.429 0.273- 40 1.51 18 2.09 1 2.90 97 0.952 0.931 0.274- 42 1.51 19 2.08 5 2.85 98 0.048 0.069 0.274- 41 1.51 19 2.08 6 2.85 99 0.048 0.069 0.726- 44 1.51 100 0.952 0.931 0.726- 43 1.51 101 0.952 0.431 0.550- 46 1.51 20 2.08 7 2.85 102 0.048 0.569 0.550- 45 1.51 20 2.08 8 2.85 103 0.048 0.569 0.450- 48 1.51 20 2.08 8 2.85 104 0.952 0.431 0.450- 47 1.51 20 2.08 7 2.85 105 0.156 0.923 0.325- 42 1.49 25 2.11 106 0.844 0.077 0.325- 41 1.49 26 2.11 107 0.844 0.077 0.675- 44 1.49 27 2.11 108 0.156 0.923 0.675- 43 1.49 28 2.11 109 0.156 0.423 0.601- 46 1.49 29 2.11 110 0.844 0.577 0.601- 45 1.49 30 2.11 111 0.844 0.577 0.399- 48 1.49 31 2.11 112 0.156 0.423 0.399- 47 1.49 32 2.11 113 0.530 0.828 0.408- 33 1.49 22 2.10 3 2.93 9 3.01 114 0.470 0.172 0.408- 34 1.49 21 2.10 4 2.93 10 3.01 115 0.470 0.172 0.592- 35 1.49 24 2.10 4 2.93 11 3.01 116 0.530 0.828 0.592- 36 1.49 23 2.10 3 2.93 12 3.01 117 0.530 0.328 0.684- 37 1.49 24 2.10 13 3.01 118 0.470 0.672 0.684- 38 1.49 23 2.10 14 3.01 119 0.470 0.672 0.316- 39 1.49 22 2.10 2 2.93 15 3.01 120 0.530 0.328 0.316- 40 1.49 21 2.10 1 2.93 16 3.01 121 0.016 0.828 0.316- 42 1.47 5 2.85 9 2.87 15 2.87 122 0.984 0.172 0.316- 41 1.47 6 2.85 10 2.87 16 2.87 123 0.984 0.172 0.684- 44 1.47 11 2.87 13 2.87 124 0.016 0.828 0.684- 43 1.47 12 2.87 14 2.87 125 0.016 0.328 0.593- 46 1.47 7 2.85 13 2.87 11 2.87 126 0.984 0.672 0.593- 45 1.47 8 2.85 14 2.87 12 2.87 127 0.984 0.672 0.407- 48 1.47 8 2.85 15 2.87 9 2.87 128 0.016 0.328 0.407- 47 1.47 7 2.85 16 2.87 10 2.87 129 0.205 0.954 0.224- 177 0.97 173 0.98 19 2.08 130 0.795 0.046 0.224- 178 0.97 174 0.98 19 2.08 131 0.205 0.454 0.500- 179 0.97 175 0.98 20 2.08 132 0.795 0.546 0.500- 180 0.97 176 0.98 20 2.08 133 0.706 0.464 0.224- 185 0.97 181 1.00 18 2.03 134 0.294 0.536 0.224- 186 0.97 182 1.00 18 2.03 135 0.706 0.964 0.500- 187 0.97 183 1.00 17 2.03 136 0.294 0.036 0.500- 188 0.97 184 1.00 17 2.03 137 0.645 0.786 0.318- 197 0.99 189 1.01 22 2.07 9 2.94 138 0.355 0.214 0.318- 198 0.99 190 1.01 21 2.07 10 2.94 139 0.355 0.214 0.682- 199 0.99 191 1.01 24 2.07 11 2.94 140 0.645 0.786 0.682- 200 0.99 192 1.01 23 2.07 12 2.94 141 0.645 0.286 0.595- 201 0.99 193 1.01 24 2.07 13 2.94 142 0.355 0.714 0.595- 202 0.99 194 1.01 23 2.07 14 2.94 143 0.355 0.714 0.405- 203 0.99 195 1.01 22 2.07 15 2.94 144 0.645 0.286 0.405- 204 0.99 196 1.01 21 2.07 16 2.94 145 0.179 0.965 0.425- 213 0.99 205 0.99 25 2.07 146 0.821 0.035 0.425- 214 0.99 206 0.99 26 2.07 147 0.821 0.035 0.575- 215 0.99 207 0.99 27 2.07 148 0.179 0.965 0.575- 216 0.99 208 0.99 28 2.07 149 0.179 0.465 0.701- 217 0.99 209 0.99 29 2.07 150 0.821 0.535 0.701- 218 0.99 210 0.99 30 2.07 151 0.821 0.535 0.299- 219 0.99 211 0.99 31 2.07 152 0.179 0.465 0.299- 220 0.99 212 0.99 32 2.07 153 0.671 0.972 0.300- 221 0.97 229 0.99 26 2.08 154 0.329 0.028 0.300- 222 0.97 230 0.99 25 2.08 155 0.329 0.028 0.700- 223 0.97 231 0.99 28 2.08 156 0.671 0.972 0.700- 224 0.97 232 0.99 27 2.08 157 0.671 0.472 0.576- 225 0.97 233 0.99 30 2.08 158 0.329 0.528 0.576- 226 0.97 234 0.99 29 2.08 159 0.329 0.528 0.424- 227 0.97 235 0.99 32 2.08 160 0.671 0.472 0.424- 228 0.97 236 0.99 31 2.08 161 0.339 0.803 0.327- 245 0.99 237 0.99 22 2.05 15 2.90 162 0.661 0.197 0.327- 246 0.99 238 0.99 21 2.05 16 2.90 163 0.661 0.197 0.673- 247 0.99 239 0.99 24 2.05 13 2.90 164 0.339 0.803 0.673- 248 0.99 240 0.99 23 2.05 14 2.90 165 0.339 0.303 0.603- 249 0.99 241 0.99 24 2.05 11 2.90 166 0.661 0.697 0.603- 250 0.99 242 0.99 23 2.05 12 2.90 167 0.661 0.697 0.397- 251 0.99 243 0.99 22 2.05 9 2.90 168 0.339 0.303 0.397- 252 0.99 244 0.99 21 2.05 10 2.90 169 0.841 0.343 0.224- 257 0.98 253 0.99 16 3.18 170 0.159 0.657 0.224- 258 0.98 254 0.99 15 3.18 171 0.841 0.843 0.500- 259 0.98 255 0.99 9 3.18 12 3.18 172 0.159 0.157 0.500- 260 0.98 256 0.99 10 3.18 11 3.18 173 0.226 0.905 0.224- 129 0.98 174 0.774 0.095 0.224- 130 0.98 175 0.226 0.405 0.500- 131 0.98 176 0.774 0.595 0.500- 132 0.98 177 0.295 0.972 0.224- 129 0.97 178 0.705 0.028 0.224- 130 0.97 179 0.295 0.472 0.500- 131 0.97 180 0.705 0.528 0.500- 132 0.97 181 0.748 0.416 0.224- 133 1.00 182 0.252 0.584 0.224- 134 1.00 183 0.748 0.916 0.500- 135 1.00 184 0.252 0.084 0.500- 136 1.00 185 0.786 0.490 0.224- 133 0.97 186 0.214 0.510 0.224- 134 0.97 187 0.786 0.990 0.500- 135 0.97 188 0.214 0.010 0.500- 136 0.97 189 0.723 0.752 0.308- 137 1.01 190 0.277 0.248 0.308- 138 1.01 191 0.277 0.248 0.692- 139 1.01 192 0.723 0.752 0.692- 140 1.01 193 0.723 0.252 0.584- 141 1.01 194 0.277 0.748 0.584- 142 1.01 195 0.277 0.748 0.416- 143 1.01 196 0.723 0.252 0.416- 144 1.01 197 0.621 0.814 0.291- 137 0.99 198 0.379 0.186 0.291- 138 0.99 199 0.379 0.186 0.709- 139 0.99 200 0.621 0.814 0.709- 140 0.99 201 0.621 0.314 0.567- 141 0.99 202 0.379 0.686 0.567- 142 0.99 203 0.379 0.686 0.433- 143 0.99 204 0.621 0.314 0.433- 144 0.99 205 0.136 0.922 0.424- 145 0.99 206 0.864 0.078 0.424- 146 0.99 207 0.864 0.078 0.576- 147 0.99 208 0.136 0.922 0.576- 148 0.99 209 0.136 0.422 0.700- 149 0.99 210 0.864 0.578 0.700- 150 0.99 211 0.864 0.578 0.300- 151 0.99 212 0.136 0.422 0.300- 152 0.99 213 0.270 0.952 0.440- 145 0.99 214 0.730 0.048 0.440- 146 0.99 215 0.730 0.048 0.560- 147 0.99 216 0.270 0.952 0.560- 148 0.99 217 0.270 0.452 0.716- 149 0.99 218 0.730 0.548 0.716- 150 0.99 219 0.730 0.548 0.284- 151 0.99 220 0.270 0.452 0.284- 152 0.99 221 0.596 0.942 0.299- 153 0.97 222 0.404 0.058 0.299- 154 0.97 223 0.404 0.058 0.701- 155 0.97 224 0.596 0.942 0.701- 156 0.97 225 0.596 0.442 0.575- 157 0.97 226 0.404 0.558 0.575- 158 0.97 227 0.404 0.558 0.425- 159 0.97 228 0.596 0.442 0.425- 160 0.97 229 0.750 0.949 0.282- 153 0.99 230 0.250 0.051 0.282- 154 0.99 231 0.250 0.051 0.718- 155 0.99 232 0.750 0.949 0.718- 156 0.99 233 0.750 0.449 0.558- 157 0.99 234 0.250 0.551 0.558- 158 0.99 235 0.250 0.551 0.442- 159 0.99 236 0.750 0.449 0.442- 160 0.99 237 0.330 0.799 0.293- 161 0.99 238 0.670 0.201 0.293- 162 0.99 239 0.670 0.201 0.707- 163 0.99 240 0.330 0.799 0.707- 164 0.99 241 0.330 0.299 0.569- 165 0.99 242 0.670 0.701 0.569- 166 0.99 243 0.670 0.701 0.431- 167 0.99 244 0.330 0.299 0.431- 168 0.99 245 0.288 0.848 0.334- 161 0.99 246 0.712 0.152 0.334- 162 0.99 247 0.712 0.152 0.666- 163 0.99 248 0.288 0.848 0.666- 164 0.99 249 0.288 0.348 0.610- 165 0.99 250 0.712 0.652 0.610- 166 0.99 251 0.712 0.652 0.390- 167 0.99 252 0.288 0.348 0.390- 168 0.99 253 0.810 0.297 0.224- 169 0.99 254 0.190 0.703 0.224- 170 0.99 255 0.810 0.797 0.500- 171 0.99 256 0.190 0.203 0.500- 172 0.99 257 0.943 0.339 0.224- 169 0.98 258 0.057 0.661 0.224- 170 0.98 259 0.943 0.839 0.500- 171 0.98 260 0.057 0.161 0.500- 172 0.98 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) 0.419600170 0.305502060 0.223709030 0.580399830 0.694497940 0.223709030 0.419600170 0.805502060 0.500000000 0.580399830 0.194497940 0.500000000 0.932973230 0.808990700 0.223709030 0.067026770 0.191009300 0.223709030 0.932973230 0.308990700 0.500000000 0.067026770 0.691009300 0.500000000 0.841745980 0.804628090 0.393608730 0.158254020 0.195371910 0.393608730 0.158254020 0.195371910 0.606391270 0.841745980 0.804628090 0.606391270 0.841745980 0.304628090 0.669899710 0.158254020 0.695371910 0.669899710 0.158254020 0.695371910 0.330100290 0.841745980 0.304628090 0.330100290 0.500000000 0.000000000 0.500000000 0.500000000 0.500000000 0.223709030 0.000000000 0.000000000 0.223709030 1.000000000 0.500000000 0.500000000 0.500000000 0.250000000 0.361854510 0.500000000 0.750000000 0.361854510 0.500000000 0.750000000 0.638145490 0.500000000 0.250000000 0.638145490 0.246460820 0.998356650 0.361965340 0.753539180 0.001643350 0.361965340 0.753539180 0.001643350 0.638034660 0.246460820 0.998356650 0.638034660 0.246460820 0.498356650 0.638256310 0.753539180 0.501643350 0.638256310 0.753539180 0.501643350 0.361743690 0.246460820 0.498356650 0.361743690 0.518011220 0.903831610 0.405428440 0.481988780 0.096168390 0.405428440 0.481988780 0.096168390 0.594571560 0.518011220 0.903831610 0.594571560 0.518011220 0.403831610 0.681719410 0.481988780 0.596168390 0.681719410 0.481988780 0.596168390 0.318280590 0.518011220 0.403831610 0.318280590 0.987753490 0.097589990 0.318243120 0.012246510 0.902410010 0.318243120 0.012246510 0.902410010 0.681756880 0.987753490 0.097589990 0.681756880 0.987753490 0.597589990 0.594534100 0.012246510 0.402410010 0.594534100 0.012246510 0.402410010 0.405465900 0.987753490 0.597589990 0.405465900 0.273227810 0.791735620 0.223709030 0.726772190 0.208264380 0.223709030 0.273227810 0.291735620 0.500000000 0.726772190 0.708264380 0.500000000 0.609971290 0.857906430 0.223709030 0.390028710 0.142093570 0.223709030 0.609971290 0.357906430 0.500000000 0.390028710 0.642093570 0.500000000 0.133086070 0.817192770 0.438503270 0.866913930 0.182807230 0.438503270 0.866913930 0.182807230 0.561496730 0.133086070 0.817192770 0.561496730 0.133086070 0.317192770 0.714794240 0.866913930 0.682807230 0.714794240 0.866913930 0.682807230 0.285205760 0.133086070 0.317192770 0.285205760 0.920713840 0.930031790 0.356526060 0.079286160 0.069968210 0.356526060 0.079286160 0.069968210 0.643473940 0.920713840 0.930031790 0.643473940 0.920713840 0.430031790 0.632817030 0.079286160 0.569968210 0.632817030 0.079286160 0.569968210 0.367182970 0.920713840 0.430031790 0.367182970 0.424543930 0.928821860 0.367213760 0.575456070 0.071178140 0.367213760 0.575456070 0.071178140 0.632786240 0.424543930 0.928821860 0.632786240 0.424543930 0.428821860 0.643504730 0.575456070 0.571178140 0.643504730 0.575456070 0.571178140 0.356495270 0.424543930 0.428821860 0.356495270 0.658386790 0.926363110 0.399139260 0.341613210 0.073636890 0.399139260 0.341613210 0.073636890 0.600860740 0.658386790 0.926363110 0.600860740 0.658386790 0.426363110 0.675430240 0.341613210 0.573636890 0.675430240 0.341613210 0.573636890 0.324569760 0.658386790 0.426363110 0.324569760 0.455594730 0.929177710 0.450561790 0.544405270 0.070822290 0.450561790 0.544405270 0.070822290 0.549438210 0.455594730 0.929177710 0.549438210 0.455594730 0.429177710 0.726852770 0.544405270 0.570822290 0.726852770 0.544405270 0.570822290 0.273147230 0.455594730 0.429177710 0.273147230 0.951534430 0.931180120 0.273510960 0.048465570 0.068819880 0.273510960 0.048465570 0.068819880 0.726489040 0.951534430 0.931180120 0.726489040 0.951534430 0.431180120 0.549801940 0.048465570 0.568819880 0.549801940 0.048465570 0.568819880 0.450198060 0.951534430 0.431180120 0.450198060 0.156080320 0.922692210 0.325169510 0.843919680 0.077307790 0.325169510 0.843919680 0.077307790 0.674830490 0.156080320 0.922692210 0.674830490 0.156080320 0.422692210 0.601460480 0.843919680 0.577307790 0.601460480 0.843919680 0.577307790 0.398539520 0.156080320 0.422692210 0.398539520 0.529983430 0.828454550 0.407869450 0.470016570 0.171545450 0.407869450 0.470016570 0.171545450 0.592130550 0.529983430 0.828454550 0.592130550 0.529983430 0.328454550 0.684160420 0.470016570 0.671545450 0.684160420 0.470016570 0.671545450 0.315839580 0.529983430 0.328454550 0.315839580 0.015895400 0.828272470 0.316399180 0.984104600 0.171727530 0.316399180 0.984104600 0.171727530 0.683600820 0.015895400 0.828272470 0.683600820 0.015895400 0.328272470 0.592690160 0.984104600 0.671727530 0.592690160 0.984104600 0.671727530 0.407309840 0.015895400 0.328272470 0.407309840 0.205220200 0.954187690 0.223709030 0.794779800 0.045812310 0.223709030 0.205220200 0.454187690 0.500000000 0.794779800 0.545812310 0.500000000 0.706074050 0.464044300 0.223709030 0.293925950 0.535955700 0.223709030 0.706074050 0.964044300 0.500000000 0.293925950 0.035955700 0.500000000 0.645390120 0.786415700 0.318312380 0.354609880 0.213584300 0.318312380 0.354609880 0.213584300 0.681687620 0.645390120 0.786415700 0.681687620 0.645390120 0.286415700 0.594603350 0.354609880 0.713584300 0.594603350 0.354609880 0.713584300 0.405396650 0.645390120 0.286415700 0.405396650 0.178761320 0.965324470 0.424754530 0.821238680 0.034675530 0.424754530 0.821238680 0.034675530 0.575245470 0.178761320 0.965324470 0.575245470 0.178761320 0.465324470 0.701045510 0.821238680 0.534675530 0.701045510 0.821238680 0.534675530 0.298954490 0.178761320 0.465324470 0.298954490 0.670748090 0.971813250 0.299859340 0.329251910 0.028186750 0.299859340 0.329251910 0.028186750 0.700140660 0.670748090 0.971813250 0.700140660 0.670748090 0.471813250 0.576150310 0.329251910 0.528186750 0.576150310 0.329251910 0.528186750 0.423849690 0.670748090 0.471813250 0.423849690 0.338744720 0.803098980 0.326742850 0.661255280 0.196901020 0.326742850 0.661255280 0.196901020 0.673257150 0.338744720 0.803098980 0.673257150 0.338744720 0.303098980 0.603033830 0.661255280 0.696901020 0.603033830 0.661255280 0.696901020 0.396966170 0.338744720 0.303098980 0.396966170 0.840625490 0.342916070 0.223709030 0.159374510 0.657083930 0.223709030 0.840625490 0.842916070 0.500000000 0.159374510 0.157083930 0.500000000 0.225966290 0.904655320 0.223709030 0.774033710 0.095344680 0.223709030 0.225966290 0.404655320 0.500000000 0.774033710 0.595344680 0.500000000 0.295259920 0.972357700 0.223709030 0.704740080 0.027642300 0.223709030 0.295259920 0.472357700 0.500000000 0.704740080 0.527642300 0.500000000 0.748138630 0.415832890 0.223709030 0.251861370 0.584167110 0.223709030 0.748138630 0.915832890 0.500000000 0.251861370 0.084167110 0.500000000 0.786289180 0.490008730 0.223709030 0.213710820 0.509991270 0.223709030 0.786289180 0.990008730 0.500000000 0.213710820 0.009991270 0.500000000 0.722971340 0.751564790 0.308203580 0.277028660 0.248435210 0.308203580 0.277028660 0.248435210 0.691796420 0.722971340 0.751564790 0.691796420 0.722971340 0.251564790 0.584494550 0.277028660 0.748435210 0.584494550 0.277028660 0.748435210 0.415505450 0.722971340 0.251564790 0.415505450 0.621253570 0.814172910 0.290500930 0.378746430 0.185827090 0.290500930 0.378746430 0.185827090 0.709499070 0.621253570 0.814172910 0.709499070 0.621253570 0.314172910 0.566791910 0.378746430 0.685827090 0.566791910 0.378746430 0.685827090 0.433208090 0.621253570 0.314172910 0.433208090 0.135994190 0.922204990 0.423583010 0.864005810 0.077795010 0.423583010 0.864005810 0.077795010 0.576416990 0.135994190 0.922204990 0.576416990 0.135994190 0.422204990 0.699873980 0.864005810 0.577795010 0.699873980 0.864005810 0.577795010 0.300126020 0.135994190 0.422204990 0.300126020 0.269971000 0.952489380 0.439865720 0.730029000 0.047510620 0.439865720 0.730029000 0.047510620 0.560134280 0.269971000 0.952489380 0.560134280 0.269971000 0.452489380 0.716156690 0.730029000 0.547510620 0.716156690 0.730029000 0.547510620 0.283843310 0.269971000 0.452489380 0.283843310 0.596429900 0.942010780 0.298954880 0.403570100 0.057989220 0.298954880 0.403570100 0.057989220 0.701045120 0.596429900 0.942010780 0.701045120 0.596429900 0.442010780 0.575245850 0.403570100 0.557989220 0.575245850 0.403570100 0.557989220 0.424754150 0.596429900 0.442010780 0.424754150 0.750051980 0.949456420 0.282126300 0.249948020 0.050543580 0.282126300 0.249948020 0.050543580 0.717873700 0.750051980 0.949456420 0.717873700 0.750051980 0.449456420 0.558417280 0.249948020 0.550543580 0.558417280 0.249948020 0.550543580 0.441582720 0.750051980 0.449456420 0.441582720 0.330136530 0.798781870 0.292950890 0.669863470 0.201218130 0.292950890 0.669863470 0.201218130 0.707049110 0.330136530 0.798781870 0.707049110 0.330136530 0.298781870 0.569241860 0.669863470 0.701218130 0.569241860 0.669863470 0.701218130 0.430758140 0.330136530 0.298781870 0.430758140 0.287924630 0.847743370 0.333709990 0.712075370 0.152256630 0.333709990 0.712075370 0.152256630 0.666290010 0.287924630 0.847743370 0.666290010 0.287924630 0.347743370 0.610000970 0.712075370 0.652256630 0.610000970 0.712075370 0.652256630 0.389999030 0.287924630 0.347743370 0.389999030 0.810267670 0.296703000 0.223709030 0.189732330 0.703297000 0.223709030 0.810267670 0.796703000 0.500000000 0.189732330 0.203297000 0.500000000 0.943319860 0.339344980 0.223709030 0.056680140 0.660655020 0.223709030 0.943319860 0.839344980 0.500000000 0.056680140 0.160655020 0.500000000 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 = 2812 max aug-charges IRDMAX= 14718 dimension x,y,z NGX = 64 NGY = 140 NGZ = 192 dimension x,y,z NGXF= 128 NGYF= 280 NGZF= 384 support grid NGXF= 128 NGYF= 280 NGZF= 384 ions per type = 16 16 16 16 108 88 NGX,Y,Z is equivalent to a cutoff of 11.08, 11.71, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.16, 23.42, 21.97 a.u. SYSTEM = kainite_010_0.05_D2_normal_700_realspace POSCAR = kainite_010_0.05_D2_normal_700_realspace Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 700.0 eV 51.45 Ry 7.17 a.u. 20.71 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-03 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 -0.00050 Ionic relaxation EDIFFG = -.5E-01 stopping-criterion for IOM NSW = 800 number of steps for IOM NBLOCK = 1; KBLOCK = 800 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.211E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 39.10 24.30 32.07 35.45 16.00 1.00 Ionic Valenz ZVAL = 9.00 2.00 6.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 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-07 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) 0.41960017 0.30550206 0.22370903 0.58039983 0.69449794 0.22370903 0.41960017 0.80550206 0.50000000 0.58039983 0.19449794 0.50000000 0.93297323 0.80899070 0.22370903 0.06702677 0.19100930 0.22370903 0.93297323 0.30899070 0.50000000 0.06702677 0.69100930 0.50000000 0.84174598 0.80462809 0.39360873 0.15825402 0.19537191 0.39360873 0.15825402 0.19537191 0.60639127 0.84174598 0.80462809 0.60639127 0.84174598 0.30462809 0.66989971 0.15825402 0.69537191 0.66989971 0.15825402 0.69537191 0.33010029 0.84174598 0.30462809 0.33010029 0.50000000 0.00000000 0.50000000 0.50000000 0.50000000 0.22370903 0.00000000 0.00000000 0.22370903 0.00000000 0.50000000 0.50000000 0.50000000 0.25000000 0.36185451 0.50000000 0.75000000 0.36185451 0.50000000 0.75000000 0.63814549 0.50000000 0.25000000 0.63814549 0.24646082 0.99835665 0.36196534 0.75353918 0.00164335 0.36196534 0.75353918 0.00164335 0.63803466 0.24646082 0.99835665 0.63803466 0.24646082 0.49835665 0.63825631 0.75353918 0.50164335 0.63825631 0.75353918 0.50164335 0.36174369 0.24646082 0.49835665 0.36174369 0.51801122 0.90383161 0.40542844 0.48198878 0.09616839 0.40542844 0.48198878 0.09616839 0.59457156 0.51801122 0.90383161 0.59457156 0.51801122 0.40383161 0.68171941 0.48198878 0.59616839 0.68171941 0.48198878 0.59616839 0.31828059 0.51801122 0.40383161 0.31828059 0.98775349 0.09758999 0.31824312 0.01224651 0.90241001 0.31824312 0.01224651 0.90241001 0.68175688 0.98775349 0.09758999 0.68175688 0.98775349 0.59758999 0.59453410 0.01224651 0.40241001 0.59453410 0.01224651 0.40241001 0.40546590 0.98775349 0.59758999 0.40546590 0.27322781 0.79173562 0.22370903 0.72677219 0.20826438 0.22370903 0.27322781 0.29173562 0.50000000 0.72677219 0.70826438 0.50000000 0.60997129 0.85790643 0.22370903 0.39002871 0.14209357 0.22370903 0.60997129 0.35790643 0.50000000 0.39002871 0.64209357 0.50000000 0.13308607 0.81719277 0.43850327 0.86691393 0.18280723 0.43850327 0.86691393 0.18280723 0.56149673 0.13308607 0.81719277 0.56149673 0.13308607 0.31719277 0.71479424 0.86691393 0.68280723 0.71479424 0.86691393 0.68280723 0.28520576 0.13308607 0.31719277 0.28520576 0.92071384 0.93003179 0.35652606 0.07928616 0.06996821 0.35652606 0.07928616 0.06996821 0.64347394 0.92071384 0.93003179 0.64347394 0.92071384 0.43003179 0.63281703 0.07928616 0.56996821 0.63281703 0.07928616 0.56996821 0.36718297 0.92071384 0.43003179 0.36718297 0.42454393 0.92882186 0.36721376 0.57545607 0.07117814 0.36721376 0.57545607 0.07117814 0.63278624 0.42454393 0.92882186 0.63278624 0.42454393 0.42882186 0.64350473 0.57545607 0.57117814 0.64350473 0.57545607 0.57117814 0.35649527 0.42454393 0.42882186 0.35649527 0.65838679 0.92636311 0.39913926 0.34161321 0.07363689 0.39913926 0.34161321 0.07363689 0.60086074 0.65838679 0.92636311 0.60086074 0.65838679 0.42636311 0.67543024 0.34161321 0.57363689 0.67543024 0.34161321 0.57363689 0.32456976 0.65838679 0.42636311 0.32456976 0.45559473 0.92917771 0.45056179 0.54440527 0.07082229 0.45056179 0.54440527 0.07082229 0.54943821 0.45559473 0.92917771 0.54943821 0.45559473 0.42917771 0.72685277 0.54440527 0.57082229 0.72685277 0.54440527 0.57082229 0.27314723 0.45559473 0.42917771 0.27314723 0.95153443 0.93118012 0.27351096 0.04846557 0.06881988 0.27351096 0.04846557 0.06881988 0.72648904 0.95153443 0.93118012 0.72648904 0.95153443 0.43118012 0.54980194 0.04846557 0.56881988 0.54980194 0.04846557 0.56881988 0.45019806 0.95153443 0.43118012 0.45019806 0.15608032 0.92269221 0.32516951 0.84391968 0.07730779 0.32516951 0.84391968 0.07730779 0.67483049 0.15608032 0.92269221 0.67483049 0.15608032 0.42269221 0.60146048 0.84391968 0.57730779 0.60146048 0.84391968 0.57730779 0.39853952 0.15608032 0.42269221 0.39853952 0.52998343 0.82845455 0.40786945 0.47001657 0.17154545 0.40786945 0.47001657 0.17154545 0.59213055 0.52998343 0.82845455 0.59213055 0.52998343 0.32845455 0.68416042 0.47001657 0.67154545 0.68416042 0.47001657 0.67154545 0.31583958 0.52998343 0.32845455 0.31583958 0.01589540 0.82827247 0.31639918 0.98410460 0.17172753 0.31639918 0.98410460 0.17172753 0.68360082 0.01589540 0.82827247 0.68360082 0.01589540 0.32827247 0.59269016 0.98410460 0.67172753 0.59269016 0.98410460 0.67172753 0.40730984 0.01589540 0.32827247 0.40730984 0.20522020 0.95418769 0.22370903 0.79477980 0.04581231 0.22370903 0.20522020 0.45418769 0.50000000 0.79477980 0.54581231 0.50000000 0.70607405 0.46404430 0.22370903 0.29392595 0.53595570 0.22370903 0.70607405 0.96404430 0.50000000 0.29392595 0.03595570 0.50000000 0.64539012 0.78641570 0.31831238 0.35460988 0.21358430 0.31831238 0.35460988 0.21358430 0.68168762 0.64539012 0.78641570 0.68168762 0.64539012 0.28641570 0.59460335 0.35460988 0.71358430 0.59460335 0.35460988 0.71358430 0.40539665 0.64539012 0.28641570 0.40539665 0.17876132 0.96532447 0.42475453 0.82123868 0.03467553 0.42475453 0.82123868 0.03467553 0.57524547 0.17876132 0.96532447 0.57524547 0.17876132 0.46532447 0.70104551 0.82123868 0.53467553 0.70104551 0.82123868 0.53467553 0.29895449 0.17876132 0.46532447 0.29895449 0.67074809 0.97181325 0.29985934 0.32925191 0.02818675 0.29985934 0.32925191 0.02818675 0.70014066 0.67074809 0.97181325 0.70014066 0.67074809 0.47181325 0.57615031 0.32925191 0.52818675 0.57615031 0.32925191 0.52818675 0.42384969 0.67074809 0.47181325 0.42384969 0.33874472 0.80309898 0.32674285 0.66125528 0.19690102 0.32674285 0.66125528 0.19690102 0.67325715 0.33874472 0.80309898 0.67325715 0.33874472 0.30309898 0.60303383 0.66125528 0.69690102 0.60303383 0.66125528 0.69690102 0.39696617 0.33874472 0.30309898 0.39696617 0.84062549 0.34291607 0.22370903 0.15937451 0.65708393 0.22370903 0.84062549 0.84291607 0.50000000 0.15937451 0.15708393 0.50000000 0.22596629 0.90465532 0.22370903 0.77403371 0.09534468 0.22370903 0.22596629 0.40465532 0.50000000 0.77403371 0.59534468 0.50000000 0.29525992 0.97235770 0.22370903 0.70474008 0.02764230 0.22370903 0.29525992 0.47235770 0.50000000 0.70474008 0.52764230 0.50000000 0.74813863 0.41583289 0.22370903 0.25186137 0.58416711 0.22370903 0.74813863 0.91583289 0.50000000 0.25186137 0.08416711 0.50000000 0.78628918 0.49000873 0.22370903 0.21371082 0.50999127 0.22370903 0.78628918 0.99000873 0.50000000 0.21371082 0.00999127 0.50000000 0.72297134 0.75156479 0.30820358 0.27702866 0.24843521 0.30820358 0.27702866 0.24843521 0.69179642 0.72297134 0.75156479 0.69179642 0.72297134 0.25156479 0.58449455 0.27702866 0.74843521 0.58449455 0.27702866 0.74843521 0.41550545 0.72297134 0.25156479 0.41550545 0.62125357 0.81417291 0.29050093 0.37874643 0.18582709 0.29050093 0.37874643 0.18582709 0.70949907 0.62125357 0.81417291 0.70949907 0.62125357 0.31417291 0.56679191 0.37874643 0.68582709 0.56679191 0.37874643 0.68582709 0.43320809 0.62125357 0.31417291 0.43320809 0.13599419 0.92220499 0.42358301 0.86400581 0.07779501 0.42358301 0.86400581 0.07779501 0.57641699 0.13599419 0.92220499 0.57641699 0.13599419 0.42220499 0.69987398 0.86400581 0.57779501 0.69987398 0.86400581 0.57779501 0.30012602 0.13599419 0.42220499 0.30012602 0.26997100 0.95248938 0.43986572 0.73002900 0.04751062 0.43986572 0.73002900 0.04751062 0.56013428 0.26997100 0.95248938 0.56013428 0.26997100 0.45248938 0.71615669 0.73002900 0.54751062 0.71615669 0.73002900 0.54751062 0.28384331 0.26997100 0.45248938 0.28384331 0.59642990 0.94201078 0.29895488 0.40357010 0.05798922 0.29895488 0.40357010 0.05798922 0.70104512 0.59642990 0.94201078 0.70104512 0.59642990 0.44201078 0.57524585 0.40357010 0.55798922 0.57524585 0.40357010 0.55798922 0.42475415 0.59642990 0.44201078 0.42475415 0.75005198 0.94945642 0.28212630 0.24994802 0.05054358 0.28212630 0.24994802 0.05054358 0.71787370 0.75005198 0.94945642 0.71787370 0.75005198 0.44945642 0.55841728 0.24994802 0.55054358 0.55841728 0.24994802 0.55054358 0.44158272 0.75005198 0.44945642 0.44158272 0.33013653 0.79878187 0.29295089 0.66986347 0.20121813 0.29295089 0.66986347 0.20121813 0.70704911 0.33013653 0.79878187 0.70704911 0.33013653 0.29878187 0.56924186 0.66986347 0.70121813 0.56924186 0.66986347 0.70121813 0.43075814 0.33013653 0.29878187 0.43075814 0.28792463 0.84774337 0.33370999 0.71207537 0.15225663 0.33370999 0.71207537 0.15225663 0.66629001 0.28792463 0.84774337 0.66629001 0.28792463 0.34774337 0.61000097 0.71207537 0.65225663 0.61000097 0.71207537 0.65225663 0.38999903 0.28792463 0.34774337 0.38999903 0.81026767 0.29670300 0.22370903 0.18973233 0.70329700 0.22370903 0.81026767 0.79670300 0.50000000 0.18973233 0.20329700 0.50000000 0.94331986 0.33934498 0.22370903 0.05668014 0.66065502 0.22370903 0.94331986 0.83934498 0.50000000 0.05668014 0.16065502 0.50000000 position of ions in cartesian coordinates (Angst): 4.67327066 6.03882778 6.50000009 7.03768149 13.72806931 6.50000009 5.72783174 15.92227633 14.52780000 5.98312041 3.84462076 14.52780000 10.66451055 15.99123591 6.50000009 1.04644160 3.77566118 6.50000009 9.60994948 6.10778737 14.52780000 2.10100267 13.65910972 14.52780000 9.77936073 15.90500065 11.43653782 1.93159142 3.86189644 11.43653782 1.93159142 3.86189644 17.61906218 9.77936073 15.90500065 17.61906218 8.72479966 6.02155211 19.46433801 2.98615249 13.74534498 19.46433801 2.98615249 13.74534498 9.59126199 8.72479966 6.02155211 9.59126199 4.80091500 0.00000000 14.52780000 5.85547608 9.88344855 6.50000009 0.00000000 0.00000000 6.50000009 1.05456108 9.88344855 14.52780000 5.32819554 4.94172427 10.51389990 6.38275661 14.82517282 10.51389990 6.38275661 14.82517282 18.54170010 5.32819554 4.94172427 18.54170010 4.47213102 19.73441316 10.51712013 7.23882113 0.03248393 10.51712013 7.23882113 0.03248393 18.53847987 4.47213102 19.73441316 18.53847987 3.41756994 9.85096461 18.54492004 8.29338221 9.91593248 18.54492004 8.29338221 9.91593248 10.51067996 3.41756994 9.85096461 10.51067996 6.88014694 17.86594642 11.77996658 4.83080521 1.90095067 11.77996658 4.83080521 1.90095067 17.27563342 6.88014694 17.86594642 17.27563342 5.82558587 7.98249788 19.80776649 5.88536628 11.78439921 19.80776649 5.88536628 11.78439921 9.24783351 5.82558587 7.98249788 9.24783351 9.69007030 1.92905129 9.24674480 2.02088185 17.83784580 9.24674480 2.02088185 17.83784580 19.80885520 9.69007030 1.92905129 19.80885520 10.74463138 11.81249983 17.27454500 0.96632077 7.95439726 17.27454500 0.96632077 7.95439726 11.78105500 10.74463138 11.81249983 11.78105500 4.29335412 15.65015652 6.50000009 7.41759803 4.11674057 6.50000009 3.23879304 5.76670798 14.52780000 8.47215911 14.00018911 14.52780000 7.66627009 16.95814811 6.50000009 4.04468206 2.80874898 6.50000009 6.61170901 7.07469957 14.52780000 5.09924314 12.69219752 14.52780000 3.00142919 16.15336539 12.74097561 8.70952296 3.61353170 12.74097561 8.70952296 3.61353170 16.31462439 3.00142919 16.15336539 16.31462439 1.94686812 6.26991684 20.76877552 9.76408403 13.49698025 20.76877552 9.76408403 13.49698025 8.28682448 1.94686812 6.26991684 8.28682448 10.80208842 18.38384268 10.35907859 0.90886373 1.38305441 10.35907859 0.90886373 1.38305441 18.69652141 10.80208842 18.38384268 18.69652141 9.74752734 8.50039414 18.38687850 1.96342481 11.26650295 18.38687850 1.96342481 11.26650295 10.66872150 9.74752734 8.50039414 10.66872150 6.03539740 18.35992612 10.66961613 5.67555475 1.40697097 10.66961613 5.67555475 1.40697097 18.38598387 6.03539740 18.35992612 18.38598387 4.98083633 8.47647758 18.69741603 6.73011582 11.29041951 18.69741603 6.73011582 11.29041951 10.35818397 4.98083633 8.47647758 10.35818397 8.27553099 18.31132426 11.59723068 3.43542116 1.45557283 11.59723068 3.43542116 1.45557283 17.45836932 8.27553099 18.31132426 17.45836932 7.22096991 8.42787572 19.62503088 4.48998224 11.33902137 19.62503088 4.48998224 11.33902137 9.43056912 7.22096991 8.42787572 9.43056912 6.33429244 18.36696017 13.09134315 5.37665971 1.39993692 13.09134315 5.37665971 1.39993692 15.96425685 6.33429244 18.36696017 15.96425685 5.27973136 8.48351163 21.11914334 6.43122079 11.28338546 21.11914334 6.43122079 11.28338546 7.93645666 5.27973136 8.48351163 7.93645666 11.10044445 18.40654160 7.94702505 0.61050770 1.36035549 7.94702505 0.61050770 1.36035549 21.10857495 11.10044445 18.40654160 21.10857495 10.04588338 8.52309306 15.97482525 1.66506877 11.24380403 15.97482525 1.66506877 11.24380403 13.08077475 10.04588338 8.52309306 13.08077475 3.44472728 18.23876196 9.44799521 8.26622487 1.52813513 9.44799521 8.26622487 1.52813513 19.60760479 3.44472728 18.23876196 19.60760479 2.39016620 8.35531342 17.47579512 9.32078595 11.41158367 17.47579512 9.32078595 11.41158367 11.57980488 2.39016620 8.35531342 11.57980488 6.83612264 16.37597583 11.85089159 4.87482951 3.39092126 11.85089159 4.87482951 3.39092126 17.20470841 6.83612264 16.37597583 17.20470841 5.78156156 6.49252729 19.87869150 5.92939059 13.27436980 19.87869150 5.92939059 13.27436980 9.17690850 5.78156156 6.49252729 9.17690850 1.89955274 16.37237668 9.19316801 9.81139941 3.39452041 9.19316801 9.81139941 3.39452041 19.86243199 1.89955274 16.37237668 19.86243199 0.84499167 6.48892813 17.22096821 10.86596048 13.27796896 17.22096821 10.86596048 13.27796896 11.83463179 0.84499167 6.48892813 11.83463179 3.98298787 18.86132987 6.50000009 7.72796428 0.90556722 6.50000009 2.92842679 8.97788133 14.52780000 8.78252536 10.78901576 14.52780000 7.75832911 9.17271592 6.50000009 3.95262304 10.59418117 6.50000009 8.81289018 19.05616447 14.52780000 2.89806197 0.71073262 14.52780000 7.85557299 15.54499821 9.24875719 3.85537916 4.22189888 9.24875719 3.85537916 4.22189888 19.80684281 7.85557299 15.54499821 19.80684281 6.80101191 5.66154967 17.27655710 4.90994024 14.10534742 17.27655710 4.90994024 14.10534742 11.77904290 6.80101191 5.66154967 11.77904290 3.75242303 19.08146946 12.34149772 7.95852912 0.68542763 12.34149772 7.95852912 0.68542763 16.71410228 3.75242303 19.08146946 16.71410228 2.69786195 9.19802091 20.36929792 9.01309020 10.56887618 20.36929792 9.01309020 10.56887618 8.68630208 2.69786195 9.19802091 8.68630208 8.49008198 19.20973250 8.71259304 3.22087017 0.55716459 8.71259304 3.22087017 0.55716459 20.34300696 8.49008198 19.20973250 20.34300696 7.43552091 9.32628396 16.74039295 4.27543124 10.44061313 16.74039295 4.27543124 10.44061313 12.31520705 7.43552091 9.32628396 12.31520705 4.94640306 15.87477489 9.49370955 6.76454909 3.89212220 9.49370955 6.76454909 3.89212220 19.56189045 4.94640306 15.87477489 19.56189045 3.89184199 5.99132635 17.52150975 7.81911016 13.77557074 17.52150975 7.81911016 13.77557074 11.53409025 3.89184199 5.99132635 11.53409025 8.79479493 6.77838667 6.50000009 2.91615722 12.98851042 6.50000009 9.84935600 16.66183521 14.52780000 1.86159615 3.10506188 14.52780000 4.07771848 17.88222861 6.50000009 7.63323367 1.88466848 6.50000009 3.02315740 7.99878007 14.52780000 8.68779475 11.76811702 14.52780000 4.88585672 19.22049459 6.50000009 6.82509543 0.54640250 6.50000009 3.83129565 9.33704605 14.52780000 7.87965650 10.42985104 14.52780000 8.06054230 8.21972594 6.50000009 3.65040985 11.54717115 6.50000009 9.11510338 18.10317449 14.52780000 2.59584877 1.66372260 14.52780000 8.58330330 9.68595214 6.50000009 3.12764885 10.08094495 6.50000009 9.63786438 19.56940068 14.52780000 2.07308777 0.19749641 14.52780000 8.52698985 14.85610386 8.95503994 3.18396230 4.91079323 8.95503994 3.18396230 4.91079323 20.10056006 8.52698985 14.85610386 20.10056006 7.47242877 4.97265532 16.98283985 4.23852338 14.79424177 16.98283985 4.23852338 14.79424177 12.07276015 7.47242877 4.97265532 12.07276015 7.68236128 16.09367213 8.44067882 4.02859087 3.67322496 8.44067882 4.02859087 3.67322496 20.61492118 7.68236128 16.09367213 20.61492118 6.62780021 6.21022358 16.46847902 5.08315194 13.55667351 16.46847902 5.08315194 13.55667351 12.58712098 6.62780021 6.21022358 12.58712098 3.25083606 18.22913113 12.30745851 8.46011609 1.53776596 12.30745851 8.46011609 1.53776596 16.74814149 3.25083606 18.22913113 16.74814149 2.19627499 8.34568259 20.33525841 9.51467716 11.42121450 20.33525841 9.51467716 11.42121450 8.72034159 2.19627499 8.34568259 8.72034159 4.60113210 18.82775955 12.78056241 7.10982005 0.93913754 12.78056241 7.10982005 0.93913754 16.27503759 4.60113210 18.82775955 16.27503759 3.54657102 8.94431101 20.80836232 8.16438113 10.82258608 20.80836232 8.16438113 10.82258608 8.24723768 3.54657102 8.94431101 8.24723768 7.71363431 18.62063015 8.68631341 3.99731784 1.14626694 8.68631341 3.99731784 1.14626694 20.36928659 7.71363431 18.62063015 20.36928659 6.65907323 8.73718160 16.71411332 5.05187892 11.02971549 16.71411332 5.05187892 11.02971549 12.34148668 6.65907323 8.73718160 12.34148668 9.20439117 18.76780735 8.19734892 2.50656098 0.99908974 8.19734892 2.50656098 0.99908974 20.85825108 9.20439117 18.76780735 20.85825108 8.14983009 8.88435880 16.22514912 3.56112206 10.88253829 16.22514912 3.56112206 10.88253829 12.83045088 8.14983009 8.88435880 12.83045088 4.85464337 15.78943902 8.51186388 6.85630878 3.97745807 8.51186388 6.85630878 3.97745807 20.54373612 4.85464337 15.78943902 20.54373612 3.80008230 5.90599048 16.53966379 7.91086985 13.86090661 16.53966379 7.91086985 13.86090661 12.51593621 3.80008230 5.90599048 12.51593621 4.55259767 16.75725595 9.69614399 7.15835448 3.00964114 9.69614399 7.15835448 3.00964114 19.35945601 4.55259767 16.75725595 19.35945601 3.49803659 6.87380741 17.72394418 8.21291556 12.89308968 17.72394418 8.21291556 12.89308968 11.33165582 3.49803659 6.87380741 11.33165582 8.40583529 5.86489767 6.50000009 3.30511686 13.90199942 6.50000009 9.46039637 15.74834621 14.52780000 2.25055578 4.01855088 14.52780000 9.77331695 6.70779730 6.50000009 1.93763520 13.05909979 6.50000009 10.82787802 16.59124584 14.52780000 0.88307413 3.17565125 14.52780000 -------------------------------------------------------------------------------------------------------- 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 WARNING: aliasing errors must be expected set NGX to 84 to avoid them WARNING: aliasing errors must be expected set NGY to 180 to avoid them WARNING: aliasing errors must be expected set NGZ to 250 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 362501. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 37280. kBytes fftplans : 21441. kBytes grid : 106969. kBytes one-center: 2109. kBytes wavefun : 164702. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 41 NGY = 85 NGZ =125 (NGX =128 NGY =280 NGZ =384) 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 2695 Maximum index for augmentation-charges 675 (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) : 0.1155007E+05 (-0.5830004E+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 = 263224.46655173 -Hartree energ DENC = -326171.78252430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3559.63083305 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.06710630 eigenvalues EBANDS = -2627.67438173 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 11550.06970330 eV energy without entropy = 11550.13680960 energy(sigma->0) = 11550.10325645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.1137455E+05 (-0.1102442E+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 = 263224.46655173 -Hartree energ DENC = -326171.78252430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3559.63083305 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14002.29075496 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 175.52043638 eV energy without entropy = 175.52043638 energy(sigma->0) = 175.52043638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1634268E+04 (-0.1628011E+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 = 263224.46655173 -Hartree energ DENC = -326171.78252430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3559.63083305 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -15636.55904691 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1458.74785557 eV energy without entropy = -1458.74785557 energy(sigma->0) = -1458.74785557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.4545525E+02 (-0.4527871E+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 = 263224.46655173 -Hartree energ DENC = -326171.78252430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3559.63083305 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -15682.01430099 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1504.20310966 eV energy without entropy = -1504.20310966 energy(sigma->0) = -1504.20310966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.2817838E+01 (-0.2816237E+01) number of electron 1120.0000026 magnetization augmentation part 85.1690260 magnetization Broyden mixing: rms(total) = 0.17903E+02 rms(broyden)= 0.17903E+02 rms(prec ) = 0.18050E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -326171.78252430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3559.63083305 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -15684.83213933 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1507.02094800 eV energy without entropy = -1507.02094800 energy(sigma->0) = -1507.02094800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1610992E+03 (-0.6967020E+02) number of electron 1120.0000026 magnetization augmentation part 70.3245159 magnetization Broyden mixing: rms(total) = 0.10602E+02 rms(broyden)= 0.10601E+02 rms(prec ) = 0.10619E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6729 1.6729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -328065.11843829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3679.99132903 PAW double counting = 82400.83843044 -81681.62013949 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13705.26620039 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1345.92172773 eV energy without entropy = -1345.92172773 energy(sigma->0) = -1345.92172773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.3440729E+01 (-0.4842967E+01) number of electron 1120.0000024 magnetization augmentation part 69.7681567 magnetization Broyden mixing: rms(total) = 0.16101E+01 rms(broyden)= 0.16101E+01 rms(prec ) = 0.16430E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4047 1.1154 1.6939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -328629.47889933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3705.55354035 PAW double counting = 120843.52116322 -120128.07561933 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13159.25447459 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.48099872 eV energy without entropy = -1342.48099872 energy(sigma->0) = -1342.48099872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.5602176E+00 (-0.1321142E+01) number of electron 1120.0000025 magnetization augmentation part 69.3952962 magnetization Broyden mixing: rms(total) = 0.12124E+01 rms(broyden)= 0.12122E+01 rms(prec ) = 0.13589E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0791 1.6734 1.1608 0.4031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -328769.66448928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3707.69667895 PAW double counting = 125772.53072413 -125058.55557381 entropy T*S EENTRO = -0.03982817 eigenvalues EBANDS = -13019.14158392 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.92078114 eV energy without entropy = -1341.88095296 energy(sigma->0) = -1341.90086705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.1866231E+00 (-0.3663624E+01) number of electron 1120.0000024 magnetization augmentation part 70.3217550 magnetization Broyden mixing: rms(total) = 0.59695E+00 rms(broyden)= 0.59667E+00 rms(prec ) = 0.65389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1488 1.6553 1.6553 1.0366 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -328747.07660041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3707.08286175 PAW double counting = 125991.19679714 -125277.16947921 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13041.39427450 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.10740426 eV energy without entropy = -1342.10740426 energy(sigma->0) = -1342.10740426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3132380E+00 (-0.8741177E-01) number of electron 1120.0000024 magnetization augmentation part 70.2596043 magnetization Broyden mixing: rms(total) = 0.39190E+00 rms(broyden)= 0.39188E+00 rms(prec ) = 0.46188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2256 2.2434 1.6661 1.0481 0.9004 0.2701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -328860.44688384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3710.65470574 PAW double counting = 127303.46846619 -126590.72675816 entropy T*S EENTRO = -0.00000434 eigenvalues EBANDS = -12929.99698284 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.79416630 eV energy without entropy = -1341.79416195 energy(sigma->0) = -1341.79416412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3335364E+00 (-0.1010888E+00) number of electron 1120.0000024 magnetization augmentation part 70.2056849 magnetization Broyden mixing: rms(total) = 0.44119E+00 rms(broyden)= 0.44118E+00 rms(prec ) = 0.50829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0396 2.2498 1.6627 1.0482 0.8964 0.2719 0.1087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -328959.24080345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.10715611 PAW double counting = 128225.52291538 -127513.34076789 entropy T*S EENTRO = -0.07719599 eigenvalues EBANDS = -12832.68522499 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.46062987 eV energy without entropy = -1341.38343388 energy(sigma->0) = -1341.42203187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.8863023E-01 (-0.3995063E-01) number of electron 1120.0000025 magnetization augmentation part 70.1814198 magnetization Broyden mixing: rms(total) = 0.26465E+00 rms(broyden)= 0.26465E+00 rms(prec ) = 0.31800E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0218 2.2798 1.7169 1.0294 0.8807 0.8807 0.2641 0.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -328961.10633285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.12151674 PAW double counting = 128232.24489664 -127520.03343496 entropy T*S EENTRO = -0.03129317 eigenvalues EBANDS = -12830.82064301 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.37199965 eV energy without entropy = -1341.34070647 energy(sigma->0) = -1341.35635306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.9898680E-01 (-0.7565205E-01) number of electron 1120.0000024 magnetization augmentation part 70.0560172 magnetization Broyden mixing: rms(total) = 0.30869E+00 rms(broyden)= 0.30867E+00 rms(prec ) = 0.38963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9170 2.2719 1.7293 1.0203 0.8569 0.8569 0.2589 0.2589 0.0831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329001.53773845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.65308114 PAW double counting = 128238.74435368 -127526.54200044 entropy T*S EENTRO = -0.08760856 eigenvalues EBANDS = -12790.75639119 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.27301285 eV energy without entropy = -1341.18540429 energy(sigma->0) = -1341.22920857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2981509E-01 (-0.5866722E-02) number of electron 1120.0000025 magnetization augmentation part 70.0399631 magnetization Broyden mixing: rms(total) = 0.25628E+00 rms(broyden)= 0.25627E+00 rms(prec ) = 0.31955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8626 2.2543 1.7603 0.9688 0.9688 0.6557 0.6557 0.2659 0.1441 0.0901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329006.14433198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.68712512 PAW double counting = 128225.36736250 -127513.14439371 entropy T*S EENTRO = -0.08051446 eigenvalues EBANDS = -12786.18173619 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.24319776 eV energy without entropy = -1341.16268329 energy(sigma->0) = -1341.20294053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.2065171E-01 (-0.7400321E-02) number of electron 1120.0000024 magnetization augmentation part 70.0105841 magnetization Broyden mixing: rms(total) = 0.22050E+00 rms(broyden)= 0.22048E+00 rms(prec ) = 0.27725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8730 2.2559 1.7893 1.0441 1.0441 0.7260 0.7260 0.6924 0.2654 0.0876 0.0994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329011.67468448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.72323166 PAW double counting = 128211.37693101 -127499.12707257 entropy T*S EENTRO = -0.07761496 eigenvalues EBANDS = -12780.69662767 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.22254605 eV energy without entropy = -1341.14493109 energy(sigma->0) = -1341.18373857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.5499901E-02 (-0.1511915E-01) number of electron 1120.0000024 magnetization augmentation part 70.1084443 magnetization Broyden mixing: rms(total) = 0.30696E+00 rms(broyden)= 0.30695E+00 rms(prec ) = 0.36762E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9053 2.1531 2.1012 1.2488 1.1326 0.9472 0.9472 0.6336 0.2668 0.3417 0.0892 0.0963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329022.51476636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3713.79778067 PAW double counting = 128214.67343281 -127502.36675694 entropy T*S EENTRO = -0.08620829 eigenvalues EBANDS = -12769.97381902 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.21704615 eV energy without entropy = -1341.13083786 energy(sigma->0) = -1341.17394201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1465574E+00 (-0.2546631E+00) number of electron 1120.0000025 magnetization augmentation part 69.5983051 magnetization Broyden mixing: rms(total) = 0.56269E+00 rms(broyden)= 0.56255E+00 rms(prec ) = 0.71442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8419 2.1928 2.1928 1.4410 1.0788 0.8796 0.8796 0.4278 0.3571 0.2559 0.2110 0.0890 0.0976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329066.54984418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.09271174 PAW double counting = 128171.22642377 -127458.72263302 entropy T*S EENTRO = -0.07242818 eigenvalues EBANDS = -12726.59112460 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.36360352 eV energy without entropy = -1341.29117534 energy(sigma->0) = -1341.32738943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1722193E+00 (-0.3921668E-01) number of electron 1120.0000025 magnetization augmentation part 69.8141660 magnetization Broyden mixing: rms(total) = 0.25555E+00 rms(broyden)= 0.25553E+00 rms(prec ) = 0.31570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8666 2.3800 2.3800 1.5797 1.0655 0.5798 0.5798 0.6804 0.6804 0.5430 0.2701 0.3408 0.0891 0.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329063.97158622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.06007064 PAW double counting = 128163.04949624 -127450.51609708 entropy T*S EENTRO = -0.08356596 eigenvalues EBANDS = -12728.98299285 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.19138425 eV energy without entropy = -1341.10781830 energy(sigma->0) = -1341.14960127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1812984E-01 (-0.2218149E-01) number of electron 1120.0000024 magnetization augmentation part 69.9534518 magnetization Broyden mixing: rms(total) = 0.88514E-01 rms(broyden)= 0.88326E-01 rms(prec ) = 0.99202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8878 2.5454 2.2851 1.6794 1.0912 0.7440 0.7440 0.8770 0.7038 0.4956 0.4956 0.2711 0.3117 0.0891 0.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329076.27129245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.11686457 PAW double counting = 128175.56007211 -127462.95840007 entropy T*S EENTRO = -0.04981489 eigenvalues EBANDS = -12716.82397466 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.17325442 eV energy without entropy = -1341.12343953 energy(sigma->0) = -1341.14834697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.6668695E-02 (-0.4919631E-02) number of electron 1120.0000025 magnetization augmentation part 69.9812900 magnetization Broyden mixing: rms(total) = 0.66113E-01 rms(broyden)= 0.66064E-01 rms(prec ) = 0.80576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8874 2.5711 2.1267 1.7170 1.1279 0.9539 0.9539 0.9401 0.5251 0.5251 0.5521 0.5521 0.2712 0.3096 0.0891 0.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329088.90779951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.15188994 PAW double counting = 128196.90931233 -127484.27989507 entropy T*S EENTRO = -0.05009772 eigenvalues EBANDS = -12704.25662405 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.17992311 eV energy without entropy = -1341.12982539 energy(sigma->0) = -1341.15487425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.4923600E-03 (-0.3109275E-02) number of electron 1120.0000025 magnetization augmentation part 69.9710878 magnetization Broyden mixing: rms(total) = 0.46650E-01 rms(broyden)= 0.46627E-01 rms(prec ) = 0.56342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9241 2.7594 2.1321 1.7508 1.4763 1.0514 1.0514 1.0204 0.7395 0.5258 0.5258 0.4939 0.4939 0.2713 0.3069 0.0891 0.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329098.37931369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.18709300 PAW double counting = 128205.20125058 -127492.57598351 entropy T*S EENTRO = -0.05230149 eigenvalues EBANDS = -12694.81445132 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.18041547 eV energy without entropy = -1341.12811398 energy(sigma->0) = -1341.15426473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.5141039E-02 (-0.5977485E-03) number of electron 1120.0000025 magnetization augmentation part 69.9212841 magnetization Broyden mixing: rms(total) = 0.62063E-01 rms(broyden)= 0.62050E-01 rms(prec ) = 0.71171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9608 2.8848 2.2209 2.2209 1.5189 0.8963 0.8963 1.1000 0.9014 0.9014 0.5244 0.5244 0.4892 0.4892 0.2712 0.3077 0.0891 0.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329116.01515793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.24598648 PAW double counting = 128202.73347838 -127490.09759828 entropy T*S EENTRO = -0.06044006 eigenvalues EBANDS = -12677.24511607 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.18555651 eV energy without entropy = -1341.12511645 energy(sigma->0) = -1341.15533648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8824239E-03 (-0.6022453E-03) number of electron 1120.0000025 magnetization augmentation part 69.9624815 magnetization Broyden mixing: rms(total) = 0.16493E-01 rms(broyden)= 0.16470E-01 rms(prec ) = 0.21431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9858 3.3059 2.3666 1.7106 1.4335 1.4335 0.9373 0.9373 0.9842 0.9286 0.9286 0.5227 0.5227 0.4845 0.4845 0.2712 0.3076 0.0891 0.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329126.21382845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.25022130 PAW double counting = 128207.28087987 -127494.63503141 entropy T*S EENTRO = -0.05327403 eigenvalues EBANDS = -12667.06869718 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.18643894 eV energy without entropy = -1341.13316490 energy(sigma->0) = -1341.15980192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1720708E-02 (-0.3084224E-03) number of electron 1120.0000025 magnetization augmentation part 69.9673970 magnetization Broyden mixing: rms(total) = 0.13605E-01 rms(broyden)= 0.13601E-01 rms(prec ) = 0.19114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0365 3.8724 2.3806 1.8457 1.8457 1.3796 0.8591 0.8591 1.0961 0.9777 0.9777 0.8237 0.5218 0.5218 0.4836 0.4836 0.2712 0.3076 0.0891 0.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329133.78365318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.26183968 PAW double counting = 128199.03433637 -127486.38356209 entropy T*S EENTRO = -0.05443323 eigenvalues EBANDS = -12659.51597816 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.18815964 eV energy without entropy = -1341.13372641 energy(sigma->0) = -1341.16094303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.1531069E-02 (-0.7459022E-04) number of electron 1120.0000025 magnetization augmentation part 69.9512071 magnetization Broyden mixing: rms(total) = 0.18599E-01 rms(broyden)= 0.18595E-01 rms(prec ) = 0.21566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1049 4.5020 2.4389 2.0989 2.0989 1.3759 1.1662 1.0731 1.0731 1.0123 0.8548 0.8548 0.7722 0.5218 0.5218 0.4839 0.4839 0.2712 0.3076 0.0891 0.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329141.21911094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.27302261 PAW double counting = 128190.79383595 -127478.14477935 entropy T*S EENTRO = -0.05711425 eigenvalues EBANDS = -12652.08883569 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.18969071 eV energy without entropy = -1341.13257646 energy(sigma->0) = -1341.16113359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.1143027E-02 (-0.2194343E-03) number of electron 1120.0000025 magnetization augmentation part 69.9628034 magnetization Broyden mixing: rms(total) = 0.34138E-02 rms(broyden)= 0.34048E-02 rms(prec ) = 0.46680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1474 5.0860 2.5948 2.1448 2.1448 1.5551 1.3377 1.0126 1.0126 1.0643 0.8325 0.8325 0.8507 0.8507 0.5217 0.5217 0.4843 0.4843 0.2712 0.3076 0.0891 0.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329146.35726319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.26538966 PAW double counting = 128189.85889867 -127477.21304663 entropy T*S EENTRO = -0.05595779 eigenvalues EBANDS = -12646.94214542 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.19083374 eV energy without entropy = -1341.13487595 energy(sigma->0) = -1341.16285484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6784654E-03 (-0.2976595E-04) number of electron 1120.0000025 magnetization augmentation part 69.9646295 magnetization Broyden mixing: rms(total) = 0.62653E-02 rms(broyden)= 0.62642E-02 rms(prec ) = 0.74665E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1996 5.5345 2.7715 2.3555 2.3555 1.6903 1.1476 1.1476 1.1984 1.1984 0.8349 0.8349 0.8636 0.8636 0.8183 0.5217 0.5217 0.4843 0.4843 0.2712 0.3076 0.0891 0.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329149.04733903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.26448806 PAW double counting = 128188.49926490 -127475.85611996 entropy T*S EENTRO = -0.05655452 eigenvalues EBANDS = -12644.24854262 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.19151220 eV energy without entropy = -1341.13495769 energy(sigma->0) = -1341.16323495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5651178E-03 (-0.1841592E-04) number of electron 1120.0000025 magnetization augmentation part 69.9603568 magnetization Broyden mixing: rms(total) = 0.57068E-02 rms(broyden)= 0.57056E-02 rms(prec ) = 0.76179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2280 6.1576 2.9852 2.2770 2.2770 1.9652 1.1856 1.1856 0.8379 0.8379 1.0110 1.0110 1.0161 1.0161 0.8520 0.8520 0.5217 0.5217 0.4843 0.4843 0.2712 0.3076 0.0891 0.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329151.18194251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.26792936 PAW double counting = 128187.11231873 -127474.47305615 entropy T*S EENTRO = -0.05684315 eigenvalues EBANDS = -12642.11377458 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.19207732 eV energy without entropy = -1341.13523418 energy(sigma->0) = -1341.16365575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1971858E-03 (-0.1895721E-04) number of electron 1120.0000025 magnetization augmentation part 69.9630455 magnetization Broyden mixing: rms(total) = 0.36293E-02 rms(broyden)= 0.36283E-02 rms(prec ) = 0.46326E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2424 6.2082 3.0489 2.4138 2.4138 2.1315 1.6210 1.1421 1.1421 0.9212 0.9212 0.8317 0.8317 0.9873 0.9704 0.5217 0.5217 0.7282 0.7282 0.4843 0.4843 0.2712 0.3076 0.0891 0.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329152.05148451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.26827535 PAW double counting = 128187.90976925 -127475.27072530 entropy T*S EENTRO = -0.05667235 eigenvalues EBANDS = -12641.24472790 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.19227451 eV energy without entropy = -1341.13560216 energy(sigma->0) = -1341.16393833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1802118E-03 (-0.4681389E-05) number of electron 1120.0000025 magnetization augmentation part 69.9627655 magnetization Broyden mixing: rms(total) = 0.15363E-02 rms(broyden)= 0.15361E-02 rms(prec ) = 0.20243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2967 6.5012 3.5155 2.4463 2.4463 2.4559 1.7818 1.2574 1.2574 1.0471 1.0471 0.8349 0.8349 0.5217 0.5217 0.9324 0.9324 0.8679 0.7667 0.7155 0.4843 0.4843 0.2712 0.3076 0.0891 0.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329152.49308171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.26873414 PAW double counting = 128188.60725044 -127475.96802381 entropy T*S EENTRO = -0.05627551 eigenvalues EBANDS = -12640.80434923 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.19245472 eV energy without entropy = -1341.13617921 energy(sigma->0) = -1341.16431696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2423334E-03 (-0.1939246E-05) number of electron 1120.0000025 magnetization augmentation part 69.9630066 magnetization Broyden mixing: rms(total) = 0.11444E-02 rms(broyden)= 0.11442E-02 rms(prec ) = 0.13202E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3127 6.6284 3.6796 2.6841 2.6841 2.5212 1.8137 1.3128 1.0984 1.0984 0.8357 0.8357 0.9789 0.9789 1.0571 0.5217 0.5217 0.8561 0.8561 0.7174 0.7174 0.4843 0.4843 0.2712 0.3076 0.0891 0.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329153.09268953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.26860685 PAW double counting = 128189.30711037 -127476.66778573 entropy T*S EENTRO = -0.05605295 eigenvalues EBANDS = -12640.20517703 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.19269705 eV energy without entropy = -1341.13664411 energy(sigma->0) = -1341.16467058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1169394E-03 (-0.3878929E-06) number of electron 1120.0000025 magnetization augmentation part 69.9638808 magnetization Broyden mixing: rms(total) = 0.88783E-03 rms(broyden)= 0.88750E-03 rms(prec ) = 0.11611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3183 6.7540 4.0399 2.5963 2.5963 2.5504 1.7349 1.4369 1.1368 1.1368 1.0157 1.0157 1.0571 1.0571 0.8334 0.8334 0.5217 0.5217 0.7729 0.7729 0.7379 0.7379 0.4843 0.4843 0.2712 0.3076 0.0891 0.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329153.32837822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.26864400 PAW double counting = 128189.88939829 -127477.24936373 entropy T*S EENTRO = -0.05588807 eigenvalues EBANDS = -12639.97051723 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.19281399 eV energy without entropy = -1341.13692592 energy(sigma->0) = -1341.16486996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5295537E-04 (-0.3647103E-06) number of electron 1120.0000025 magnetization augmentation part 69.9638808 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.45686280 Ewald energy TEWEN = 263224.46655173 -Hartree energ DENC = -329153.44654833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.26876391 PAW double counting = 128189.95181782 -127477.31175091 entropy T*S EENTRO = -0.05587627 eigenvalues EBANDS = -12639.85256414 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.19286695 eV energy without entropy = -1341.13699068 energy(sigma->0) = -1341.16492881 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.4473 2 -40.4473 3 -38.0414 4 -38.0414 5 -40.1945 6 -40.1945 7 -37.6030 8 -37.6030 9 -38.3476 10 -38.3476 11 -36.7834 12 -36.7834 13 -36.3578 14 -36.3578 15 -38.7962 16 -38.7962 17 -41.7046 18 -44.6559 19 -45.1069 20 -41.6021 21 -42.5020 22 -42.5020 23 -40.7610 24 -40.7610 25 -42.5283 26 -42.5283 27 -40.6852 28 -40.6852 29 -40.1179 30 -40.1179 31 -42.6788 32 -42.6788 33 -98.3049 34 -98.3049 35 -97.1778 36 -97.1778 37 -95.5828 38 -95.5828 39 -99.1854 40 -99.1854 41 -98.8087 42 -98.8087 43 -95.6485 44 -95.6485 45 -96.4724 46 -96.4724 47 -98.0934 48 -98.0934 49 -97.5461 50 -97.5461 51 -96.3818 52 -96.3818 53 -96.7504 54 -96.7504 55 -95.8275 56 -95.8275 57 -96.2067 58 -96.2067 59 -95.3604 60 -95.3604 61 -93.6897 62 -93.6897 63 -97.6842 64 -97.6842 65 -78.2111 66 -78.2111 67 -75.5858 68 -75.5858 69 -75.8490 70 -75.8490 71 -77.8246 72 -77.8246 73 -77.9091 74 -77.9091 75 -76.6173 76 -76.6173 77 -75.4117 78 -75.4117 79 -78.5275 80 -78.5275 81 -77.8264 82 -77.8264 83 -76.6041 84 -76.6041 85 -75.4018 86 -75.4018 87 -78.6089 88 -78.6089 89 -77.8322 90 -77.8322 91 -76.9955 92 -76.9955 93 -74.7151 94 -74.7151 95 -79.2374 96 -79.2374 97 -78.9133 98 -78.9133 99 -74.8261 100 -74.8261 101 -76.4348 102 -76.4348 103 -77.6108 104 -77.6108 105 -78.3564 106 -78.3564 107 -75.7249 108 -75.7249 109 -76.0660 110 -76.0660 111 -77.8081 112 -77.8081 113 -77.8706 114 -77.8706 115 -76.7557 116 -76.7557 117 -75.4976 118 -75.4976 119 -78.6778 120 -78.6778 121 -78.1007 122 -78.1007 123 -75.2111 124 -75.2111 125 -75.8605 126 -75.8605 127 -77.4122 128 -77.4122 129 -80.0629 130 -80.0629 131 -77.6582 132 -77.6582 133 -79.9300 134 -79.9300 135 -77.4439 136 -77.4439 137 -78.8264 138 -78.8264 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0.107213 -0.016620 -0.876635 3.80008 5.90599 16.53966 0.036785 0.047078 0.307496 7.91087 13.86091 16.53966 -0.036785 -0.047078 0.307496 7.91087 13.86091 12.51594 0.037638 0.025557 0.320575 3.80008 5.90599 12.51594 -0.037638 -0.025557 0.320575 4.55260 16.75726 9.69614 0.077730 -0.058229 0.078796 7.15835 3.00964 9.69614 -0.077730 0.058229 0.078796 7.15835 3.00964 19.35946 0.261215 -0.282304 0.037749 4.55260 16.75726 19.35946 -0.261215 0.282304 0.037749 3.49804 6.87381 17.72394 0.009539 0.096692 0.166108 8.21292 12.89309 17.72394 -0.009539 -0.096692 0.166108 8.21292 12.89309 11.33166 0.009002 0.041220 0.115377 3.49804 6.87381 11.33166 -0.009002 -0.041220 0.115377 8.40584 5.86490 6.50000 -0.188621 -0.279486 -0.110964 3.30512 13.90200 6.50000 0.188621 0.279486 -0.110964 9.46040 15.74835 14.52780 -0.006944 -0.010625 0.069347 2.25056 4.01855 14.52780 0.006944 0.010625 0.069347 9.77332 6.70780 6.50000 -0.244492 0.065542 0.286940 1.93764 13.05910 6.50000 0.244492 -0.065542 0.286940 10.82788 16.59125 14.52780 -0.002269 0.001295 0.153911 0.88307 3.17565 14.52780 0.002269 -0.001295 0.153911 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.016069 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1363.2965275796 eV energy without entropy= -1363.2406513072 energy(sigma->0) = -1363.26858944 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5383917E+01 (-0.7308996E+02) number of electron 1120.0000045 magnetization augmentation part 70.3296067 magnetization free energy = -0.133580889668E+04 energy without entropy= -0.133580770401E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2472131E+01 (-0.3549793E+01) number of electron 1120.0000046 magnetization augmentation part 70.1035363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9605 0.9605 free energy = -0.133828102780E+04 energy without entropy= -0.133822377829E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3597986E+00 (-0.4150355E+01) number of electron 1120.0000044 magnetization augmentation part 70.0704756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9041 0.9041 0.9041 free energy = -0.133864082643E+04 energy without entropy= -0.133864082643E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.8418237E+00 (-0.1261631E+00) number of electron 1120.0000044 magnetization augmentation part 70.0403546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 1.9241 1.3723 0.8037 free energy = -0.133779900276E+04 energy without entropy= -0.133779900276E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.2316843E+01 (-0.3225362E+01) number of electron 1120.0000046 magnetization augmentation part 69.9971971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2194 2.5007 1.1871 0.5949 0.5949 free energy = -0.134011584568E+04 energy without entropy= -0.134009467576E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2564485E+01 (-0.3759529E+01) number of electron 1120.0000046 magnetization augmentation part 69.7430848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0427 2.5433 1.1732 0.6461 0.6461 0.2047 free energy = -0.133755136029E+04 energy without entropy= -0.133749407888E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.9253186E-02 (-0.5499084E+00) number of electron 1120.0000044 magnetization augmentation part 70.0838897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9697 2.4931 1.1364 0.7588 0.7588 0.3356 0.3356 free energy = -0.133754210710E+04 energy without entropy= -0.133754154750E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3637516E-01 (-0.1402303E-01) number of electron 1120.0000044 magnetization augmentation part 70.0509924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0128 2.5855 1.1098 1.1098 1.0050 0.4915 0.4915 0.2965 free energy = -0.133750573194E+04 energy without entropy= -0.133750106527E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3525486E-01 (-0.4613488E-02) number of electron 1120.0000045 magnetization augmentation part 70.0100257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9747 2.5929 1.1521 1.1521 1.0082 0.5880 0.5880 0.3924 0.3240 free energy = -0.133747047708E+04 energy without entropy= -0.133745090571E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1984075E-01 (-0.1679026E-02) number of electron 1120.0000045 magnetization augmentation part 70.0362673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9587 2.5295 1.2653 1.2653 0.9977 0.7052 0.7052 0.4289 0.4289 0.3019 free energy = -0.133745063632E+04 energy without entropy= -0.133744026248E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2927215E-01 (-0.8126496E-03) number of electron 1120.0000045 magnetization augmentation part 69.9323924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9664 2.3108 1.5894 1.1799 1.1799 0.9410 0.9410 0.5015 0.5015 0.2997 0.2188 free energy = -0.133742136417E+04 energy without entropy= -0.133737636644E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.7717237E-02 (-0.1737904E-01) number of electron 1120.0000045 magnetization augmentation part 69.8818989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8984 2.3632 1.4187 1.4187 1.1054 0.8687 0.8687 0.5056 0.5056 0.3305 0.3305 0.1664 free energy = -0.133741364694E+04 energy without entropy= -0.133737181540E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2863508E-01 (-0.1095230E-01) number of electron 1120.0000045 magnetization augmentation part 69.9775822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9125 2.4507 1.8093 1.3853 1.0133 0.8880 0.8880 0.5990 0.5990 0.4757 0.3172 0.3507 0.1738 free energy = -0.133738501186E+04 energy without entropy= -0.133734918961E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1497012E-01 (-0.1276931E-02) number of electron 1120.0000045 magnetization augmentation part 69.9623958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9131 2.4389 1.6746 1.4710 1.1002 1.1002 1.0633 0.6070 0.6070 0.4898 0.4053 0.4053 0.3259 0.1823 free energy = -0.133737004173E+04 energy without entropy= -0.133732794116E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.7034812E-02 (-0.9369891E-03) number of electron 1120.0000045 magnetization augmentation part 69.9947418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9352 2.2281 2.2281 1.2585 1.2585 1.2540 1.1607 0.6444 0.6444 0.5356 0.5356 0.5159 0.3239 0.3239 0.1806 free energy = -0.133736300692E+04 energy without entropy= -0.133732967391E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1213536E-01 (-0.2873534E-03) number of electron 1120.0000045 magnetization augmentation part 70.0008761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9818 2.2436 2.2436 1.4318 1.4318 1.6501 1.1022 0.8219 0.8219 0.5688 0.5688 0.4870 0.4870 0.3438 0.3438 0.1809 free energy = -0.133735087156E+04 energy without entropy= -0.133731854607E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1640375E-01 (-0.5527241E-03) number of electron 1120.0000045 magnetization augmentation part 70.0062044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0606 2.4824 2.4824 2.4782 1.2430 1.2430 1.1239 1.0639 1.0639 0.6806 0.6806 0.5315 0.5315 0.5105 0.3363 0.3363 0.1809 free energy = -0.133733446781E+04 energy without entropy= -0.133730255927E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1634142E-01 (-0.9222326E-03) number of electron 1120.0000045 magnetization augmentation part 70.0036723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0797 2.9517 2.9517 2.3827 1.1836 1.1836 1.1421 1.0982 1.0982 0.7173 0.7173 0.5402 0.5402 0.4957 0.4957 0.3377 0.3377 0.1809 free energy = -0.133731812639E+04 energy without entropy= -0.133728354942E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.8990860E-02 (-0.8578307E-03) number of electron 1120.0000045 magnetization augmentation part 70.0069909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0413 2.8408 2.8408 2.4640 1.1442 1.1442 1.1088 1.1088 1.1237 0.6086 0.6086 0.6563 0.6563 0.5333 0.5333 0.5170 0.3366 0.3366 0.1809 free energy = -0.133730913553E+04 energy without entropy= -0.133727374809E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.8675740E-03 (-0.1166149E-03) number of electron 1120.0000045 magnetization augmentation part 70.0093930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0641 3.1573 3.1573 2.3808 1.1681 1.1681 0.7370 0.7370 1.1024 1.0513 1.0513 0.7162 0.7162 0.6352 0.5419 0.5419 0.5014 0.3371 0.3371 0.1809 free energy = -0.133731000311E+04 energy without entropy= -0.133727552963E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.1468688E-02 (-0.7757631E-04) number of electron 1120.0000045 magnetization augmentation part 70.0108743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0587 3.2830 3.2830 2.3600 0.6965 1.1782 1.1782 1.1121 1.0334 1.0334 0.7210 0.7210 0.7220 0.7032 0.7032 0.5419 0.5419 0.5076 0.3370 0.3370 0.1809 free energy = -0.133730853442E+04 energy without entropy= -0.133727404904E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.1382755E-02 (-0.4245535E-04) number of electron 1120.0000045 magnetization augmentation part 70.0070417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1895 3.9093 3.9093 2.4310 1.4865 1.4865 1.1049 1.1049 1.1702 1.1702 0.9274 0.9274 0.9238 0.7232 0.6250 0.6250 0.5406 0.5406 0.5186 0.3370 0.3370 0.1809 free energy = -0.133730715166E+04 energy without entropy= -0.133727101888E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2059372E-02 (-0.1714416E-02) number of electron 1120.0000045 magnetization augmentation part 70.0188544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2210 4.4882 4.4882 2.6632 1.3988 1.3988 1.1544 1.1544 1.1227 1.1227 0.9443 0.9443 0.9010 0.9010 0.6688 0.6688 0.5417 0.5417 0.5078 0.3370 0.3370 0.1809 0.3960 free energy = -0.133730509229E+04 energy without entropy= -0.133727023162E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1343766E-02 (-0.3557970E-03) number of electron 1120.0000045 magnetization augmentation part 70.0167018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1887 4.5310 4.5310 2.5688 1.4523 1.4523 1.0394 1.0394 1.0329 1.0329 0.9907 0.9907 0.9615 0.7801 0.7334 0.7334 0.5193 0.5411 0.5411 0.5075 0.5075 0.3370 0.3370 0.1809 free energy = -0.133730374852E+04 energy without entropy= -0.133726706604E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1451906E-02 (-0.1768403E-03) number of electron 1120.0000045 magnetization augmentation part 70.0115447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2066 4.7691 4.7691 2.5181 1.5625 1.5625 1.1288 1.1288 0.8861 0.8861 0.9334 0.9334 1.0145 0.9708 0.9708 0.7042 0.6556 0.6556 0.5412 0.5412 0.3370 0.3370 0.5024 0.4685 0.1809 free energy = -0.133730229662E+04 energy without entropy= -0.133726384214E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2733467E-03 (-0.5477468E-04) number of electron 1120.0000045 magnetization augmentation part 70.0099086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2071 4.5853 4.5853 2.3108 1.8141 1.8141 1.0683 1.0683 1.1206 1.1206 1.1337 1.1337 0.9914 0.9914 0.7935 0.7935 0.6823 0.6823 0.5423 0.5423 0.3370 0.3370 0.5355 0.5068 0.5068 0.1809 free energy = -0.133730202327E+04 energy without entropy= -0.133726336554E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4982678E-03 (-0.1391250E-03) number of electron 1120.0000045 magnetization augmentation part 70.0002881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2037 4.4814 4.4814 2.3287 2.1653 2.1653 1.1342 1.1342 1.0992 1.0992 1.0308 1.0308 1.0726 1.0726 0.8275 0.7826 0.7039 0.7039 0.5415 0.5415 0.5624 0.5624 0.5240 0.1809 0.3370 0.3370 0.3955 free energy = -0.133730152500E+04 energy without entropy= -0.133725944286E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.2039708E-04 (-0.2675524E-03) number of electron 1120.0000045 magnetization augmentation part 69.9919123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2185 5.6471 2.3216 2.3216 2.4524 2.4524 2.0207 1.1550 1.1550 1.0974 1.0974 1.2531 1.0536 1.0536 0.8168 0.8168 0.7983 0.6723 0.6723 0.5415 0.5415 0.5826 0.5826 0.1809 0.5164 0.3370 0.3370 0.4230 free energy = -0.133730154540E+04 energy without entropy= -0.133725858072E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.2822585E-03 (-0.1466331E-03) number of electron 1120.0000045 magnetization augmentation part 69.9903054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2014 4.7290 3.1816 3.1816 2.0183 2.0183 1.1261 1.1261 1.4717 1.4717 1.1366 1.1366 1.2982 1.2982 0.8432 0.8432 0.7243 0.7243 0.6766 0.6766 0.5417 0.5417 0.5616 0.5552 0.5552 0.1809 0.3370 0.3370 0.3477 free energy = -0.133730182766E+04 energy without entropy= -0.133725718455E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2724270E-04 (-0.1037265E-03) number of electron 1120.0000045 magnetization augmentation part 69.9874105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2362 4.0019 4.0019 2.9035 2.9035 2.7817 1.1100 1.1100 1.5471 1.4283 1.4283 1.1412 1.1412 1.1107 0.8685 0.8685 0.7843 0.7843 0.7594 0.6514 0.6514 0.5415 0.5415 0.5266 0.5266 0.5161 0.1809 0.3370 0.3370 0.3662 free energy = -0.133730185490E+04 energy without entropy= -0.133725739233E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.2367438E-03 (-0.3491534E-04) number of electron 1120.0000045 magnetization augmentation part 69.9837506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2597 4.6068 4.6068 3.0406 3.0406 2.5078 1.1166 1.1166 1.6310 1.1021 1.1021 1.2687 1.2687 1.2000 0.9778 0.9778 0.7923 0.7923 0.7983 0.6650 0.6650 0.5415 0.5415 0.5786 0.5786 0.5303 0.5303 0.1809 0.3370 0.3370 0.3591 free energy = -0.133730209165E+04 energy without entropy= -0.133725726453E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1442833E-03 (-0.3294775E-04) number of electron 1120.0000045 magnetization augmentation part 69.9875974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2662 4.9295 4.9295 2.7857 2.7857 2.6612 1.6139 1.6139 1.1211 1.1211 1.0849 1.0849 1.2300 1.2300 0.9847 0.9847 0.9329 0.8103 0.8103 0.6676 0.6676 0.6522 0.6522 0.5416 0.5416 0.5362 0.5362 0.5241 0.1809 0.3370 0.3370 0.3627 free energy = -0.133730194736E+04 energy without entropy= -0.133725777130E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1115334E-03 (-0.8754422E-05) number of electron 1120.0000045 magnetization augmentation part 69.9871097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2957 4.9985 4.9985 3.2076 3.2076 2.6062 1.7752 1.7752 1.1176 1.1176 1.1165 1.1165 1.2872 1.2872 0.9761 0.9761 0.8798 0.8798 0.7718 0.7718 0.6759 0.6759 0.7078 0.5415 0.5415 0.5681 0.5681 0.5501 0.5501 0.1809 0.3370 0.3370 0.3617 free energy = -0.133730205890E+04 energy without entropy= -0.133725787859E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4560727E-04 (-0.3021761E-04) number of electron 1120.0000045 magnetization augmentation part 69.9871097 magnetization free energy = -0.133730201329E+04 energy without entropy= -0.133725837826E+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 -40.4278 2 -40.4278 3 -37.8389 4 -37.8389 5 -40.1741 6 -40.1741 7 -37.3902 8 -37.3902 9 -38.3924 10 -38.3924 11 -36.3462 12 -36.3462 13 -36.0031 14 -36.0031 15 -38.7875 16 -38.7875 17 -41.4770 18 -44.3227 19 -44.7647 20 -41.3509 21 -42.5335 22 -42.5335 23 -40.2699 24 -40.2699 25 -42.6629 26 -42.6629 27 -40.0558 28 -40.0558 29 -39.8228 30 -39.8228 31 -42.5832 32 -42.5832 33 -98.3403 34 -98.3403 35 -96.7223 36 -96.7223 37 -95.3664 38 -95.3664 39 -99.1912 40 -99.1912 41 -98.9805 42 -98.9805 43 -95.3597 44 -95.3597 45 -96.2620 46 -96.2620 47 -97.9992 48 -97.9992 49 -97.7727 50 -97.7727 51 -96.2250 52 -96.2250 53 -96.8735 54 -96.8735 55 -95.6740 56 -95.6740 57 -96.2181 58 -96.2181 59 -94.9513 60 -94.9513 61 -93.6731 62 -93.6731 63 -97.5622 64 -97.5622 65 -78.8751 66 -78.8751 67 -74.6087 68 -74.6087 69 -76.2213 70 -76.2213 71 -77.2681 72 -77.2681 73 -77.6495 74 -77.6495 75 -76.3225 76 -76.3225 77 -74.6076 78 -74.6076 79 -79.0323 80 -79.0323 81 -77.7900 82 -77.7900 83 -76.2890 84 -76.2890 85 -74.6657 86 -74.6657 87 -78.7766 88 -78.7766 89 -78.1938 90 -78.1938 91 -76.3026 92 -76.3026 93 -75.7954 94 -75.7954 95 -78.3981 96 -78.3981 97 -78.2562 98 -78.2562 99 -75.9531 100 -75.9531 101 -75.6827 102 -75.6827 103 -78.0612 104 -78.0612 105 -78.7832 106 -78.7832 107 -74.7560 108 -74.7560 109 -76.0156 110 -76.0156 111 -77.5883 112 -77.5883 113 -77.9222 114 -77.9222 115 -76.2869 116 -76.2869 117 -74.7427 118 -74.7427 119 -78.8997 120 -78.8997 121 -78.3677 122 -78.3677 123 -74.6090 124 -74.6090 125 -75.4851 126 -75.4851 127 -77.3469 128 -77.3469 129 -80.1167 130 -80.1167 131 -77.4814 132 -77.4814 133 -79.8069 134 -79.8069 135 -77.2493 136 -77.2493 137 -78.8649 138 -78.8649 139 -76.3322 140 -76.3322 141 -76.6885 142 -76.6885 143 -78.1494 144 -78.1494 145 -78.0682 146 -78.0682 147 -76.3039 148 -76.3039 149 -75.3870 150 -75.3870 151 -78.7984 152 -78.7984 153 -79.0942 154 -79.0942 155 -76.8038 156 -76.8038 157 -76.6216 158 -76.6216 159 -78.5545 160 -78.5545 161 -78.8251 162 -78.8251 163 -76.6976 164 -76.6976 165 -76.5845 166 -76.5845 167 -78.2664 168 -78.2664 169 -79.4948 170 -79.4948 171 -77.4137 172 -77.4137 173 -42.9329 174 -42.9329 175 -41.0241 176 -41.0241 177 -43.4663 178 -43.4663 179 -41.3640 180 -41.3640 181 -42.3943 182 -42.3943 183 -40.3798 184 -40.3798 185 -43.5948 186 -43.5948 187 -41.2982 188 -41.2982 189 -42.5698 190 -42.5698 191 -38.3137 192 -38.3137 193 -40.0068 194 -40.0068 195 -41.2137 196 -41.2137 197 -42.0328 198 -42.0328 199 -42.0550 200 -42.0550 201 -40.5424 202 -40.5424 203 -41.1386 204 -41.1386 205 -41.4048 206 -41.4048 207 -39.6780 208 -39.6780 209 -38.7056 210 -38.7056 211 -42.2394 212 -42.2394 213 -41.6058 214 -41.6058 215 -40.1230 216 -40.1230 217 -38.7739 218 -38.7739 219 -42.5148 220 -42.5148 221 -42.6466 222 -42.6466 223 -41.0801 224 -41.0801 225 -40.3626 226 -40.3626 227 -42.2641 228 -42.2641 229 -42.7388 230 -42.7388 231 -39.9162 232 -39.9162 233 -40.2909 234 -40.2909 235 -41.8652 236 -41.8652 237 -42.3836 238 -42.3836 239 -41.8913 240 -41.8913 241 -40.7021 242 -40.7021 243 -41.1879 244 -41.1879 245 -42.2544 246 -42.2544 247 -39.3864 248 -39.3864 249 -39.6348 250 -39.6348 251 -41.7956 252 -41.7956 253 -42.4035 254 -42.4035 255 -40.8963 256 -40.8963 257 -43.7201 258 -43.7201 259 -41.0751 260 -41.0751 E-fermi : -1.0279 XC(G=0): -5.1312 alpha+bet : -4.2727 Fermi energy: -1.0279232321 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.1271 2.00000 2 -33.1271 2.00000 3 -32.8888 2.00000 4 -32.8888 2.00000 5 -31.5150 2.00000 6 -31.5150 2.00000 7 -31.1199 2.00000 8 -31.1199 2.00000 9 -30.5566 2.00000 10 -30.5566 2.00000 11 -30.1265 2.00000 12 -30.1265 2.00000 13 -29.0736 2.00000 14 -29.0736 2.00000 15 -28.7274 2.00000 16 -28.7274 2.00000 17 -27.7490 2.00000 18 -27.6928 2.00000 19 -27.5175 2.00000 20 -27.4622 2.00000 21 -26.7906 2.00000 22 -26.7280 2.00000 23 -26.4919 2.00000 24 -26.4319 2.00000 25 -25.1945 2.00000 26 -25.1317 2.00000 27 -24.8158 2.00000 28 -24.7549 2.00000 29 -24.4293 2.00000 30 -24.4140 2.00000 31 -24.4086 2.00000 32 -24.3977 2.00000 33 -24.3918 2.00000 34 -24.3538 2.00000 35 -24.3376 2.00000 36 -24.2942 2.00000 37 -24.0024 2.00000 38 -23.9800 2.00000 39 -23.9346 2.00000 40 -23.9203 2.00000 41 -23.8684 2.00000 42 -23.8219 2.00000 43 -23.7661 2.00000 44 -23.7238 2.00000 45 -23.6779 2.00000 46 -23.6694 2.00000 47 -23.5766 2.00000 48 -23.5649 2.00000 49 -23.5560 2.00000 50 -23.5344 2.00000 51 -23.4651 2.00000 52 -23.4563 2.00000 53 -23.3707 2.00000 54 -23.3462 2.00000 55 -23.2130 2.00000 56 -23.1833 2.00000 57 -22.9629 2.00000 58 -22.9619 2.00000 59 -22.8889 2.00000 60 -22.8839 2.00000 61 -22.7012 2.00000 62 -22.6762 2.00000 63 -22.6533 2.00000 64 -22.6297 2.00000 65 -22.6152 2.00000 66 -22.6023 2.00000 67 -22.4738 2.00000 68 -22.4426 2.00000 69 -22.4112 2.00000 70 -22.3201 2.00000 71 -22.2376 2.00000 72 -22.2273 2.00000 73 -22.2136 2.00000 74 -22.1710 2.00000 75 -22.1693 2.00000 76 -22.1601 2.00000 77 -22.1433 2.00000 78 -22.1280 2.00000 79 -22.0712 2.00000 80 -22.0430 2.00000 81 -21.7745 2.00000 82 -21.7644 2.00000 83 -21.6644 2.00000 84 -21.6638 2.00000 85 -21.6627 2.00000 86 -21.6485 2.00000 87 -21.4845 2.00000 88 -21.4613 2.00000 89 -21.4611 2.00000 90 -21.4389 2.00000 91 -21.3744 2.00000 92 -21.3730 2.00000 93 -21.3363 2.00000 94 -21.3112 2.00000 95 -21.2476 2.00000 96 -21.2046 2.00000 97 -21.2011 2.00000 98 -21.1610 2.00000 99 -21.0761 2.00000 100 -21.0429 2.00000 101 -21.0355 2.00000 102 -21.0261 2.00000 103 -21.0040 2.00000 104 -20.9616 2.00000 105 -20.5882 2.00000 106 -20.5121 2.00000 107 -20.4226 2.00000 108 -20.3897 2.00000 109 -20.3716 2.00000 110 -20.3422 2.00000 111 -20.3403 2.00000 112 -20.3252 2.00000 113 -19.9871 2.00000 114 -19.9636 2.00000 115 -19.8146 2.00000 116 -19.7249 2.00000 117 -18.8524 2.00000 118 -18.8218 2.00000 119 -18.7779 2.00000 120 -18.7718 2.00000 121 -18.6750 2.00000 122 -18.6285 2.00000 123 -18.6008 2.00000 124 -18.5331 2.00000 125 -17.3868 2.00000 126 -17.3867 2.00000 127 -17.2355 2.00000 128 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-7.3140 2.00000 323 -7.2971 2.00000 324 -7.2760 2.00000 325 -7.2362 2.00000 326 -7.2209 2.00000 327 -7.1557 2.00000 328 -7.1286 2.00000 329 -7.0692 2.00000 330 -7.0646 2.00000 331 -7.0342 2.00000 332 -7.0318 2.00000 333 -6.9584 2.00000 334 -6.9396 2.00000 335 -6.9280 2.00000 336 -6.8753 2.00000 337 -6.8745 2.00000 338 -6.7579 2.00000 339 -6.7472 2.00000 340 -6.7437 2.00000 341 -6.7245 2.00000 342 -6.7138 2.00000 343 -6.6908 2.00000 344 -6.6550 2.00000 345 -6.6480 2.00000 346 -6.6418 2.00000 347 -6.6324 2.00000 348 -6.6140 2.00000 349 -6.6077 2.00000 350 -6.5835 2.00000 351 -6.5694 2.00000 352 -6.5441 2.00000 353 -6.5318 2.00000 354 -6.4650 2.00000 355 -6.4274 2.00000 356 -6.4139 2.00000 357 -6.3806 2.00000 358 -6.3716 2.00000 359 -6.3593 2.00000 360 -6.3572 2.00000 361 -6.3488 2.00000 362 -6.3397 2.00000 363 -6.3390 2.00000 364 -6.3103 2.00000 365 -6.2870 2.00000 366 -6.2216 2.00000 367 -6.2206 2.00000 368 -6.1903 2.00000 369 -6.1871 2.00000 370 -6.1820 2.00000 371 -6.1194 2.00000 372 -6.0970 2.00000 373 -6.0843 2.00000 374 -6.0812 2.00000 375 -6.0011 2.00000 376 -5.9916 2.00000 377 -5.9679 2.00000 378 -5.9192 2.00000 379 -5.9003 2.00000 380 -5.8728 2.00000 381 -5.8549 2.00000 382 -5.8434 2.00000 383 -5.8123 2.00000 384 -5.8061 2.00000 385 -5.8043 2.00000 386 -5.7892 2.00000 387 -5.7878 2.00000 388 -5.7689 2.00000 389 -5.7215 2.00000 390 -5.7208 2.00000 391 -5.6889 2.00000 392 -5.6725 2.00000 393 -5.6724 2.00000 394 -5.6497 2.00000 395 -5.6140 2.00000 396 -5.5816 2.00000 397 -5.5719 2.00000 398 -5.5400 2.00000 399 -5.5032 2.00000 400 -5.4446 2.00000 401 -5.4297 2.00000 402 -5.3792 2.00000 403 -5.3479 2.00000 404 -5.3373 2.00000 405 -5.3251 2.00000 406 -5.3156 2.00000 407 -5.3118 2.00000 408 -5.3076 2.00000 409 -5.2740 2.00000 410 -5.2725 2.00000 411 -5.2716 2.00000 412 -5.2658 2.00000 413 -5.2571 2.00000 414 -5.2539 2.00000 415 -5.2433 2.00000 416 -5.2206 2.00000 417 -5.2153 2.00000 418 -5.1697 2.00000 419 -5.1548 2.00000 420 -5.1303 2.00000 421 -5.0898 2.00000 422 -5.0707 2.00000 423 -5.0645 2.00000 424 -5.0486 2.00000 425 -5.0309 2.00000 426 -5.0304 2.00000 427 -5.0156 2.00000 428 -5.0088 2.00000 429 -4.9430 2.00000 430 -4.9249 2.00000 431 -4.9097 2.00000 432 -4.9082 2.00000 433 -4.9027 2.00000 434 -4.8829 2.00000 435 -4.8044 2.00000 436 -4.7742 2.00000 437 -4.7446 2.00000 438 -4.7233 2.00000 439 -4.7013 2.00000 440 -4.6951 2.00000 441 -4.6849 2.00000 442 -4.6648 2.00000 443 -4.6415 2.00000 444 -4.6366 2.00000 445 -4.5748 2.00000 446 -4.5333 2.00000 447 -4.5051 2.00000 448 -4.4973 2.00000 449 -4.4617 2.00000 450 -4.4237 2.00000 451 -4.4197 2.00000 452 -4.3887 2.00000 453 -4.3825 2.00000 454 -4.3750 2.00000 455 -4.3431 2.00000 456 -4.3079 2.00000 457 -4.2598 2.00000 458 -4.2418 2.00000 459 -4.2259 2.00000 460 -4.2074 2.00000 461 -4.2020 2.00000 462 -4.1925 2.00000 463 -4.1719 2.00000 464 -4.1569 2.00000 465 -4.1319 2.00000 466 -4.1234 2.00000 467 -4.1221 2.00000 468 -4.0930 2.00000 469 -4.0894 2.00000 470 -4.0660 2.00000 471 -4.0647 2.00000 472 -4.0312 2.00000 473 -4.0307 2.00000 474 -3.9972 2.00000 475 -3.9790 2.00000 476 -3.9721 2.00000 477 -3.9686 2.00000 478 -3.9570 2.00000 479 -3.9552 2.00000 480 -3.9288 2.00000 481 -3.9124 2.00000 482 -3.8995 2.00000 483 -3.8834 2.00000 484 -3.8695 2.00000 485 -3.8617 2.00000 486 -3.8353 2.00000 487 -3.8178 2.00000 488 -3.8029 2.00000 489 -3.7865 2.00000 490 -3.7698 2.00000 491 -3.7607 2.00000 492 -3.7552 2.00000 493 -3.7174 2.00000 494 -3.6825 2.00000 495 -3.6804 2.00000 496 -3.6490 2.00000 497 -3.6469 2.00000 498 -3.6321 2.00000 499 -3.5942 2.00000 500 -3.5590 2.00000 501 -3.5494 2.00000 502 -3.5390 2.00000 503 -3.5136 2.00000 504 -3.4750 2.00000 505 -3.4270 2.00000 506 -3.3867 2.00000 507 -3.3467 2.00000 508 -3.3134 2.00000 509 -3.2441 2.00000 510 -3.2386 2.00000 511 -3.1367 2.00000 512 -3.1195 2.00000 513 -3.1065 2.00000 514 -3.0765 2.00000 515 -3.0756 2.00000 516 -3.0599 2.00000 517 -2.9646 2.00000 518 -2.9502 2.00000 519 -2.8988 2.00000 520 -2.8940 2.00000 521 -2.8575 2.00000 522 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=-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1252.45686 1252.45686 1252.45686 Ewald 289995.50066293301.55042************ -710.34587 0.00000 -0.00000 Hartree309342.75827312054.06685************ -385.01786 -0.00000 -0.00000 E(xc) -5015.33086 -5012.64654 -5024.73798 -2.40789 0.00000 0.00000 Local ************************596726.73086 1051.55008 0.00000 0.00000 n-local -1361.55471 -1364.26342 -1371.36960 -1.53181 -0.00000 -0.00000 augment 309.93478 312.51240 337.50673 1.16130 -0.00000 -0.00000 Kinetic 20360.06961 20344.79856 20772.19481 43.73824 -0.00000 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -24.86879 -25.26885 -23.90075 -0.94603 -0.00000 -0.00000 ------------------------------------------------------------------------------------- Total -4.33702 -7.27800 31.35433 -3.79984 0.00000 0.00000 in kB -1.26003 -2.11446 9.10932 -1.10396 0.00000 0.00000 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8.15768 10.82354 20.82408 0.901925 -0.366076 -0.217339 8.16624 10.82335 8.25149 -0.538146 0.227640 -0.191228 3.54471 8.94355 8.25149 0.538146 -0.227640 -0.191228 7.71210 18.61842 8.68713 0.308656 0.286958 0.101748 3.99885 1.14848 8.68713 -0.308656 -0.286958 0.101748 3.99748 1.13581 20.35906 0.996471 0.795300 -0.066680 7.71347 18.63109 20.35906 -0.996471 -0.795300 -0.066680 6.65685 8.73938 16.72422 -0.057266 -0.001706 0.274649 5.05410 11.02752 16.72422 0.057266 0.001706 0.274649 5.05165 11.03084 12.34901 -0.042947 -0.024957 0.198385 6.65930 8.73606 12.34901 0.042947 0.024957 0.198385 9.19529 18.76493 8.20080 0.480208 -0.361191 -0.309548 2.51567 1.00196 8.20080 -0.480208 0.361191 -0.309548 2.47714 0.99693 20.86522 0.889093 -0.533526 -0.559245 9.23381 18.76997 20.86522 -0.889093 0.533526 -0.559245 8.15023 8.88383 16.23077 0.420618 -0.317653 -0.178899 3.56073 10.88306 16.23077 -0.420618 0.317653 -0.178899 3.56164 10.88317 12.83555 0.419452 -0.261225 -0.164100 8.14931 8.88372 12.83555 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9.46006 15.74783 14.53115 0.017592 0.054731 0.088014 2.25089 4.01906 14.53115 -0.017592 -0.054731 0.088014 9.76152 6.71096 6.51384 1.188900 -0.007417 0.334792 1.94943 13.05594 6.51384 -1.188900 0.007417 0.334792 10.82777 16.59131 14.53523 0.023355 0.003397 0.236571 0.88318 3.17559 14.53523 -0.023355 -0.003397 0.236571 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000002 -0.313691 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.3812261346 eV energy without entropy= -1359.3375911054 energy(sigma->0) = -1359.35940862 d Force =-0.4860876E+01[-0.147E+02, 0.495E+01] d Energy =-0.3915301E+01-0.946E+00 d Force = 0.2294286E+03[ 0.200E+03, 0.258E+03] d Ewald = 0.2315843E+03-0.216E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 3.915301 1 .order 4.860876 -4.952917 14.674669 (g-gl).g = 0.495E+01 g.g = 0.495E+01 gl.gl = 0.000E+00 g(Force) = 0.495E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.31468 (harmonic = 0.25234) maximal distance =0.03686250 next E = -1364.105288 (d E = -0.80876) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3844933E+01 (-0.3419804E+02) number of electron 1120.0000003 magnetization augmentation part 69.8790516 magnetization free energy = -0.134114699167E+04 energy without entropy= -0.134106635684E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1806879E+01 (-0.2402272E+01) number of electron 1120.0000003 magnetization augmentation part 70.2219491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7601 0.7601 free energy = -0.134295387091E+04 energy without entropy= -0.134295387091E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.7072437E+00 (-0.2468485E+00) number of electron 1120.0000002 magnetization augmentation part 69.8673560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8885 0.8885 0.8885 free energy = -0.134224662723E+04 energy without entropy= -0.134218038731E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.4116635E+00 (-0.1234696E+01) number of electron 1120.0000003 magnetization augmentation part 70.1546409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2014 2.0305 1.1794 0.3944 free energy = -0.134265829070E+04 energy without entropy= -0.134265828686E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.3076808E+00 (-0.6680082E+00) number of electron 1120.0000007 magnetization augmentation part 69.6867667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9064 2.0136 1.1825 0.3916 0.0377 free energy = -0.134296597152E+04 energy without entropy= -0.134296418878E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6539566E-01 (-0.1804325E-01) number of electron 1120.0000007 magnetization augmentation part 69.6919667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7380 1.9903 1.1864 0.3909 0.0829 0.0393 free energy = -0.134290057586E+04 energy without entropy= -0.134289974597E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1915983E-01 (-0.6957148E-03) number of electron 1120.0000007 magnetization augmentation part 69.6904710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7306 1.9831 1.1992 0.3764 0.2937 0.2656 0.2656 free energy = -0.134288141602E+04 energy without entropy= -0.134288057140E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1502565E-01 (-0.1456335E-03) number of electron 1120.0000007 magnetization augmentation part 69.6914704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9514 2.3055 0.7656 0.7656 1.1853 0.6144 0.6144 0.4091 free energy = -0.134286639037E+04 energy without entropy= -0.134286565807E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7651665E-01 (-0.6694464E+00) number of electron 1120.0000003 magnetization augmentation part 70.1560621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9511 2.5969 0.7424 0.7424 0.9643 0.8220 0.6584 0.6584 0.4237 free energy = -0.134294290703E+04 energy without entropy= -0.134294181958E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.4431376E+00 (-0.3003517E-01) number of electron 1120.0000003 magnetization augmentation part 70.1317957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9458 2.5219 0.7394 0.7394 1.0091 0.8508 0.8508 0.6923 0.6923 0.4163 free energy = -0.134249976943E+04 energy without entropy= -0.134249547742E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3049896E+00 (-0.2380326E-01) number of electron 1120.0000004 magnetization augmentation part 70.0591639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9262 2.4992 0.7408 0.7408 1.0002 1.0002 0.9954 0.6135 0.6135 0.4199 0.6382 free energy = -0.134219477985E+04 energy without entropy= -0.134216274539E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.5337312E-01 (-0.1133808E-01) number of electron 1120.0000003 magnetization augmentation part 70.0924288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9087 2.5234 0.7478 0.7478 0.9920 0.9920 1.0474 0.6169 0.6169 0.6473 0.6473 0.4164 free energy = -0.134214140673E+04 energy without entropy= -0.134211158961E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.4978239E-01 (-0.4407126E-02) number of electron 1120.0000003 magnetization augmentation part 70.0486509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9366 2.5835 1.1906 1.1906 0.7522 0.7522 1.0705 0.8084 0.8084 0.6525 0.6525 0.4168 0.3611 free energy = -0.134209162434E+04 energy without entropy= -0.134205697137E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2917935E-02 (-0.2216595E-01) number of electron 1120.0000002 magnetization augmentation part 70.0015722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8797 2.4979 0.7531 0.7531 1.1541 1.1541 1.1004 0.6781 0.6781 0.6162 0.6162 0.6501 0.4145 0.3700 free energy = -0.134208870640E+04 energy without entropy= -0.134204703766E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3655166E-01 (-0.7043431E-02) number of electron 1120.0000003 magnetization augmentation part 70.0377917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8757 2.4287 1.3169 1.3169 0.7521 0.7521 1.1478 0.6884 0.6884 0.7415 0.7157 0.7157 0.4148 0.3511 0.2297 free energy = -0.134205215474E+04 energy without entropy= -0.134200060108E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1838734E-01 (-0.5439125E-02) number of electron 1120.0000003 magnetization augmentation part 70.0734595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8947 2.5028 1.4879 1.4879 0.7507 0.7507 1.1125 0.8783 0.8783 0.7979 0.6796 0.6796 0.4414 0.3774 0.3774 0.2186 free energy = -0.134203376740E+04 energy without entropy= -0.134199984701E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2163370E-01 (-0.1941242E-02) number of electron 1120.0000003 magnetization augmentation part 70.0332557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9044 2.4416 1.7238 1.7238 0.7500 0.7500 1.0728 0.8857 0.8857 0.8322 0.6677 0.6677 0.5070 0.5070 0.4268 0.4268 0.2020 free energy = -0.134201213370E+04 energy without entropy= -0.134196504387E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1588570E-02 (-0.1831674E-02) number of electron 1120.0000003 magnetization augmentation part 70.0644896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9270 2.4729 1.9407 1.9407 0.7498 0.7498 0.8618 0.8618 1.0257 0.8780 0.7958 0.7958 0.6630 0.6630 0.4230 0.3656 0.3656 0.2059 free energy = -0.134201372227E+04 energy without entropy= -0.134197512513E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1386883E-01 (-0.1068960E-02) number of electron 1120.0000003 magnetization augmentation part 70.0366468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9533 2.3836 2.1346 2.1346 0.7499 0.7499 1.0574 1.0574 1.0803 0.8251 0.8251 0.6766 0.6766 0.7959 0.6389 0.4225 0.3734 0.3734 0.2047 free energy = -0.134199985344E+04 energy without entropy= -0.134195476424E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.8092389E-02 (-0.8179732E-02) number of electron 1120.0000003 magnetization augmentation part 69.9598342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9037 2.3835 2.1195 2.1195 0.7499 0.7499 1.0547 1.0547 1.0768 0.8317 0.8317 0.6754 0.6754 0.7986 0.6400 0.4228 0.3744 0.3744 0.2046 0.0322 free energy = -0.134199176105E+04 energy without entropy= -0.134194229141E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.8618263E-03 (-0.3089078E-03) number of electron 1120.0000003 magnetization augmentation part 69.9651137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8790 2.3681 2.1920 2.1920 0.7499 0.7499 1.0447 1.0447 1.0638 0.8453 0.8453 0.6739 0.6739 0.7395 0.7395 0.4236 0.3771 0.3771 0.2046 0.1374 0.1374 free energy = -0.134199089922E+04 energy without entropy= -0.134194107619E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1668526E-02 (-0.8139152E-04) number of electron 1120.0000003 magnetization augmentation part 69.9740512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8923 2.3114 2.3114 2.4103 0.7499 0.7499 1.0817 1.0817 1.0466 0.8960 0.8960 0.8444 0.6681 0.6681 0.5463 0.5463 0.4263 0.3849 0.3849 0.2046 0.2650 0.2650 free energy = -0.134198923070E+04 energy without entropy= -0.134193922115E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1434844E-03 (-0.6006276E-03) number of electron 1120.0000003 magnetization augmentation part 69.9516243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9037 2.4135 2.2098 2.2098 0.7499 0.7499 1.1523 1.1523 0.9919 0.9919 0.9597 0.9597 0.6862 0.6862 0.6999 0.6999 0.6903 0.4244 0.3785 0.3785 0.2047 0.2465 0.2465 free energy = -0.134198908721E+04 energy without entropy= -0.134194038465E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.9312464E-02 (-0.4750369E-03) number of electron 1120.0000002 magnetization augmentation part 69.9158744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9262 2.4609 2.2536 2.2536 1.2825 1.2825 0.7499 0.7499 1.0498 1.0498 0.9094 0.9094 0.9644 0.9644 0.6699 0.6699 0.6109 0.6109 0.4249 0.3802 0.3802 0.2047 0.2359 0.2359 free energy = -0.134199839968E+04 energy without entropy= -0.134195414682E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.3141690E-03 (-0.1096357E-03) number of electron 1120.0000002 magnetization augmentation part 69.9156669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9451 2.3337 2.3337 2.3510 1.4964 1.4964 0.7499 0.7499 1.0702 1.0702 1.0155 1.0155 1.0002 1.0002 0.6684 0.6684 0.6009 0.6009 0.5946 0.4249 0.3797 0.3797 0.2047 0.2383 0.2383 free energy = -0.134199808551E+04 energy without entropy= -0.134195469992E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4844695E-02 (-0.1683285E-03) number of electron 1120.0000002 magnetization augmentation part 69.9296202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9609 2.3494 2.3494 2.4084 1.5449 1.5449 0.7499 0.7499 1.1862 1.1862 0.9813 0.9813 1.0530 1.0530 0.6767 0.6767 0.6889 0.6889 0.6438 0.6438 0.4248 0.3799 0.3799 0.2047 0.2385 0.2385 free energy = -0.134199324081E+04 energy without entropy= -0.134194798856E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.3498226E-03 (-0.1482669E-03) number of electron 1120.0000002 magnetization augmentation part 69.9255775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0339 2.8852 2.8852 2.8266 1.4321 1.4321 0.7499 0.7499 1.3480 1.3480 1.2047 1.2047 0.9418 0.9418 0.6696 0.6696 0.8036 0.8036 0.7788 0.6707 0.6707 0.4249 0.3798 0.3798 0.2047 0.2384 0.2384 free energy = -0.134199359063E+04 energy without entropy= -0.134194828984E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.6304925E-02 (-0.7016982E-03) number of electron 1120.0000003 magnetization augmentation part 69.9483169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0482 3.2520 3.2520 2.6638 1.4599 1.4599 1.4838 1.4838 0.7499 0.7499 1.2188 1.2188 0.9433 0.9433 0.9366 0.6693 0.6693 0.6541 0.6541 0.6702 0.6514 0.6514 0.4249 0.3799 0.3799 0.2047 0.2384 0.2384 free energy = -0.134198728571E+04 energy without entropy= -0.134193790776E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.9756791E-03 (-0.4078760E-03) number of electron 1120.0000003 magnetization augmentation part 69.9524005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0245 3.3284 3.3284 2.6572 1.4718 1.4718 0.7499 0.7499 1.4806 1.4806 1.2260 1.2260 0.9453 0.9453 0.9620 0.6693 0.6693 0.6413 0.6413 0.6552 0.6473 0.6473 0.4248 0.3799 0.3799 0.2384 0.2384 0.2047 0.2253 free energy = -0.134198631003E+04 energy without entropy= -0.134193587874E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.4435090E-03 (-0.6938216E-04) number of electron 1120.0000003 magnetization augmentation part 69.9561881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0045 3.3279 3.3279 2.6532 1.4662 1.4662 1.4791 1.4791 1.2168 1.2168 0.7499 0.7499 0.9467 0.9467 0.9735 0.6691 0.6691 0.6484 0.6484 0.6792 0.6329 0.6329 0.4248 0.3799 0.3799 0.2047 0.2384 0.2384 0.3419 0.3419 free energy = -0.134198586652E+04 energy without entropy= -0.134193517865E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1727228E-03 (-0.6379974E-05) number of electron 1120.0000003 magnetization augmentation part 69.9581046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0197 3.2398 3.2398 2.6130 1.8501 1.3394 1.3394 0.7499 0.7499 1.0795 1.0795 1.1182 1.1182 1.1746 0.9562 0.9562 1.0377 0.6694 0.6694 0.6674 0.6674 0.6754 0.6131 0.6131 0.5079 0.4249 0.3799 0.3799 0.2047 0.2384 0.2384 free energy = -0.134198569380E+04 energy without entropy= -0.134193499370E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3241698E-03 (-0.8045229E-05) number of electron 1120.0000003 magnetization augmentation part 69.9597039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0561 3.1772 3.1772 2.6417 1.9058 1.9058 1.9449 1.3375 1.3375 0.7499 0.7499 1.2161 1.0937 1.0937 0.9567 0.9567 0.9706 0.6702 0.6702 0.6659 0.6659 0.6726 0.6244 0.6244 0.5315 0.5315 0.4249 0.3799 0.3799 0.2047 0.2384 0.2384 free energy = -0.134198536963E+04 energy without entropy= -0.134193467804E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.1071892E-02 (-0.3126823E-03) number of electron 1120.0000003 magnetization augmentation part 69.9667948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0693 3.0117 3.0117 2.8327 2.3185 2.3185 2.0751 1.3763 1.3763 0.7499 0.7499 1.2195 1.0850 1.0850 0.9580 0.9580 0.9355 0.6693 0.6693 0.5845 0.5845 0.6746 0.6746 0.6106 0.6106 0.6365 0.5743 0.4249 0.3799 0.3799 0.2047 0.2384 0.2384 free energy = -0.134198429774E+04 energy without entropy= -0.134193363573E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.2766043E-03 (-0.3712060E-04) number of electron 1120.0000003 magnetization augmentation part 69.9705562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0803 3.1833 3.1833 2.8698 2.5007 2.5007 1.9293 1.4097 1.4097 0.7499 0.7499 1.3389 1.0787 1.0787 0.9756 0.9756 0.8963 0.7145 0.7145 0.6692 0.6692 0.7028 0.7028 0.6039 0.6039 0.5793 0.5793 0.2384 0.2384 0.2047 0.3799 0.3799 0.4249 0.4145 free energy = -0.134198402113E+04 energy without entropy= -0.134193343330E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8662760E-04 (-0.2096969E-04) number of electron 1120.0000003 magnetization augmentation part 69.9705562 magnetization free energy = -0.134198393450E+04 energy without entropy= -0.134193361699E+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 -40.4744 2 -40.4744 3 -37.9638 4 -37.9638 5 -40.2278 6 -40.2278 7 -37.5231 8 -37.5231 9 -38.3716 10 -38.3716 11 -36.6159 12 -36.6159 13 -36.2156 14 -36.2156 15 -38.8117 16 -38.8117 17 -41.6227 18 -44.6089 19 -45.1174 20 -41.5171 21 -42.5267 22 -42.5267 23 -40.5691 24 -40.5691 25 -42.5916 26 -42.5916 27 -40.4374 28 -40.4374 29 -39.9780 30 -39.9780 31 -42.6618 32 -42.6618 33 -98.3232 34 -98.3232 35 -96.9968 36 -96.9968 37 -95.4047 38 -95.4047 39 -99.2042 40 -99.2042 41 -98.8883 42 -98.8883 43 -95.4644 44 -95.4644 45 -96.3806 46 -96.3806 47 -98.0650 48 -98.0650 49 -97.6494 50 -97.6494 51 -96.3164 52 -96.3164 53 -96.8231 54 -96.8231 55 -95.7582 56 -95.7582 57 -96.2057 58 -96.2057 59 -95.1999 60 -95.1999 61 -93.7371 62 -93.7371 63 -97.6685 64 -97.6685 65 -78.4449 66 -78.4449 67 -75.1941 68 -75.1941 69 -75.9433 70 -75.9433 71 -77.6491 72 -77.6491 73 -77.8341 74 -77.8341 75 -76.4832 76 -76.4832 77 -75.0506 78 -75.0506 79 -78.7039 80 -78.7039 81 -77.8237 82 -77.8237 83 -76.4666 84 -76.4666 85 -75.0969 86 -75.0969 87 -78.6802 88 -78.6802 89 -77.9497 90 -77.9497 91 -76.7401 92 -76.7401 93 -74.8630 94 -74.8630 95 -78.9873 96 -78.9873 97 -78.7262 98 -78.7262 99 -75.0091 100 -75.0091 101 -76.1678 102 -76.1678 103 -77.7497 104 -77.7497 105 -78.5149 106 -78.5149 107 -75.3347 108 -75.3347 109 -76.0264 110 -76.0264 111 -77.7418 112 -77.7418 113 -77.8953 114 -77.8953 115 -76.5747 116 -76.5747 117 -75.2096 118 -75.2096 119 -78.7676 120 -78.7676 121 -78.2109 122 -78.2109 123 -74.9905 124 -74.9905 125 -75.7204 126 -75.7204 127 -77.3936 128 -77.3936 129 -80.1334 130 -80.1334 131 -77.5891 132 -77.5891 133 -79.9322 134 -79.9322 135 -77.3681 136 -77.3681 137 -78.8594 138 -78.8594 139 -76.6605 140 -76.6605 141 -76.9084 142 -76.9084 143 -78.1940 144 -78.1940 145 -77.9887 146 -77.9887 147 -76.6329 148 -76.6329 149 -75.2018 150 -75.2018 151 -78.9848 152 -78.9848 153 -79.1217 154 -79.1217 155 -76.8664 156 -76.8664 157 -76.9106 158 -76.9106 159 -78.5045 160 -78.5045 161 -78.7579 162 -78.7579 163 -77.0922 164 -77.0922 165 -76.7439 166 -76.7439 167 -78.3313 168 -78.3313 169 -79.4850 170 -79.4850 171 -77.5309 172 -77.5309 173 -43.2032 174 -43.2032 175 -41.1175 176 -41.1175 177 -43.7016 178 -43.7016 179 -41.4924 180 -41.4924 181 -42.7174 182 -42.7174 183 -40.5050 184 -40.5050 185 -43.8355 186 -43.8355 187 -41.4337 188 -41.4337 189 -42.3123 190 -42.3123 191 -39.0263 192 -39.0263 193 -40.1469 194 -40.1469 195 -41.2950 196 -41.2950 197 -42.1647 198 -42.1647 199 -41.0507 200 -41.0507 201 -40.5805 202 -40.5805 203 -41.4009 204 -41.4009 205 -41.3542 206 -41.3542 207 -40.0167 208 -40.0167 209 -38.6210 210 -38.6210 211 -42.3959 212 -42.3959 213 -41.5603 214 -41.5603 215 -40.3799 216 -40.3799 217 -38.5742 218 -38.5742 219 -42.6931 220 -42.6931 221 -42.7608 222 -42.7608 223 -40.9267 224 -40.9267 225 -40.6524 226 -40.6524 227 -42.2309 228 -42.2309 229 -42.7221 230 -42.7221 231 -40.0008 232 -40.0008 233 -40.5025 234 -40.5025 235 -41.8748 236 -41.8748 237 -42.2825 238 -42.2825 239 -41.2568 240 -41.2568 241 -40.5536 242 -40.5536 243 -41.4991 244 -41.4991 245 -42.1447 246 -42.1447 247 -40.0379 248 -40.0379 249 -39.9051 250 -39.9051 251 -41.7844 252 -41.7844 253 -42.6265 254 -42.6265 255 -41.0220 256 -41.0220 257 -43.4902 258 -43.4902 259 -41.1990 260 -41.1990 E-fermi : -1.1540 XC(G=0): -5.1228 alpha+bet : -4.2727 Fermi energy: 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8.97766 14.52400 -0.001223 0.005251 -0.293219 8.78293 10.78924 14.52400 0.001223 -0.005251 -0.293219 7.75324 9.17607 6.49181 0.036911 -0.035261 -0.584807 3.95771 10.59082 6.49181 -0.036911 0.035261 -0.584807 8.81266 19.05611 14.52469 -0.000817 -0.001573 -0.250303 2.89829 0.71079 14.52469 0.000817 0.001573 -0.250303 7.85831 15.54068 9.24817 -0.137747 0.109097 -0.085966 3.85264 4.22622 9.24817 0.137747 -0.109097 -0.085966 3.86152 4.20541 19.81532 -0.440335 0.439978 -0.557489 7.84943 15.56148 19.81532 0.440335 -0.439978 -0.557489 6.80185 5.66033 17.27252 -0.003178 -0.118840 -0.041273 4.90911 14.10656 17.27252 0.003178 0.118840 -0.041273 4.91002 14.10582 11.77418 -0.013730 -0.086239 -0.024045 6.80093 5.66108 11.77418 0.013730 0.086239 -0.024045 3.75246 19.08185 12.33805 0.049305 -0.041000 -0.164874 7.95849 0.68505 12.33805 -0.049305 0.041000 -0.164874 7.95756 0.68585 16.71061 0.050186 -0.024917 -0.167949 3.75339 19.08105 16.71061 -0.050186 0.024917 -0.167949 2.69869 9.20030 20.36313 0.226106 -0.077197 -0.110075 9.01226 10.56660 20.36313 -0.226106 0.077197 -0.110075 9.01280 10.56934 8.68231 0.084957 -0.052557 -0.149611 2.69815 9.19756 8.68231 -0.084957 0.052557 -0.149611 8.49246 19.21083 8.71097 -0.108259 0.071041 -0.003796 3.21849 0.55607 8.71097 0.108259 -0.071041 -0.003796 3.22648 0.56022 20.34446 -0.311515 0.081522 0.294815 8.48448 19.20668 20.34446 0.311515 -0.081522 0.294815 7.43558 9.32565 16.73552 -0.051989 0.079287 -0.215362 4.27537 10.44125 16.73552 0.051989 -0.079287 -0.215362 4.27552 10.44027 12.31041 -0.055801 0.091413 -0.183754 7.43543 9.32663 12.31041 0.055801 -0.091413 -0.183754 4.94610 15.87476 9.49261 -0.009787 -0.025818 -0.058823 6.76486 3.89214 9.49261 0.009787 0.025818 -0.058823 6.76533 3.89250 19.57643 -0.000786 -0.297155 -0.503736 4.94562 15.87440 19.57643 0.000786 0.297155 -0.503736 3.89177 5.98921 17.51596 -0.067499 0.068351 0.127139 7.81919 13.77768 17.51596 0.067499 -0.068351 0.127139 7.81874 13.77446 11.52861 -0.043398 0.058249 0.062056 3.89221 5.99244 11.52861 0.043398 -0.058249 0.062056 8.80019 6.78354 6.49943 -0.278399 -0.046539 -0.050117 2.91076 12.98336 6.49943 0.278399 0.046539 -0.050117 9.84944 16.66209 14.52454 -0.014035 0.004125 -0.248862 1.86151 3.10480 14.52454 0.014035 -0.004125 -0.248862 4.07921 17.87534 6.50084 -0.004073 0.023006 0.050413 7.63174 1.89156 6.50084 0.004073 -0.023006 0.050413 3.02309 7.99919 14.52943 -0.004640 0.003894 0.116092 8.68786 11.76771 14.52943 0.004640 -0.003894 0.116092 4.88845 19.22320 6.50120 -0.278144 0.049656 0.084707 6.82250 0.54370 6.50120 0.278144 -0.049656 0.084707 3.83125 9.33707 14.53032 -0.021249 -0.001807 0.195181 7.87970 10.42983 14.53032 0.021249 0.001807 0.195181 8.06236 8.21316 6.50045 0.013298 -0.070276 0.023025 3.64860 11.55374 6.50045 -0.013298 0.070276 0.023025 9.11518 18.10298 14.52908 0.002741 -0.005686 0.093791 2.59577 1.66392 14.52908 -0.002741 0.005686 0.093791 8.58466 9.68920 6.50204 -0.147887 0.080469 0.153927 3.12629 10.07770 6.50204 0.147887 -0.080469 0.153927 9.63792 19.56948 14.53005 -0.007242 0.000116 0.187196 2.07303 0.19742 14.53005 0.007242 -0.000116 0.187196 8.52356 14.85997 8.95699 0.018460 0.003140 0.015881 3.18739 4.90692 8.95699 -0.018460 -0.003140 0.015881 3.17741 4.91974 20.10678 0.084026 0.032157 0.184094 8.53354 14.84716 20.10678 -0.084026 -0.032157 0.184094 7.47188 4.97390 16.98324 0.039354 0.003872 -0.025749 4.23907 14.79300 16.98324 -0.039354 -0.003872 -0.025749 4.23797 14.79515 12.07381 0.007311 0.020733 0.028395 7.47298 4.97175 12.07381 -0.007311 -0.020733 0.028395 7.68210 16.09604 8.43805 0.039321 0.018067 0.011170 4.02885 3.67086 8.43805 -0.039321 -0.018067 0.011170 4.02595 3.68348 20.60193 0.133298 -0.224914 0.461026 7.68500 16.08342 20.60193 -0.133298 0.224914 0.461026 6.62791 6.20920 16.47191 -0.015447 0.035091 0.079618 5.08304 13.55770 16.47191 0.015447 -0.035091 0.079618 5.08358 13.55493 12.59123 -0.011224 0.023861 0.064407 6.62737 6.21197 12.59123 0.011224 -0.023861 0.064407 3.25059 18.22834 12.30881 0.001249 -0.036819 0.103550 8.46036 1.53855 12.30881 -0.001249 0.036819 0.103550 8.46062 1.53711 16.74952 0.028599 -0.062253 0.111556 3.25033 18.22978 16.74952 -0.028599 0.062253 0.111556 2.19639 8.34586 20.33779 0.028244 0.074329 0.149468 9.51456 11.42103 20.33779 -0.028244 -0.074329 0.149468 9.51501 11.42016 8.72193 0.032582 -0.062575 0.105560 2.19594 8.34674 8.72193 -0.032582 0.062575 0.105560 4.60125 18.82819 12.78196 -0.095186 0.072469 0.051339 7.10971 0.93871 12.78196 0.095186 -0.072469 0.051339 7.11053 0.93931 16.27584 -0.090744 0.070447 -0.004006 4.60042 18.82759 16.27584 0.090744 -0.070447 -0.004006 3.54868 8.94401 20.81331 -0.148820 0.099901 0.158938 8.16227 10.82289 20.81331 0.148820 -0.099901 0.158938 8.16497 10.82283 8.24857 -0.143760 0.084071 0.005416 3.54599 8.94407 8.24857 0.143760 -0.084071 0.005416 7.71315 18.61993 8.68657 0.076350 0.060129 0.048649 3.99780 1.14696 8.68657 -0.076350 -0.060129 0.048649 3.99737 1.14298 20.36607 0.291502 0.080927 -0.161032 7.71358 18.62392 20.36607 -0.291502 -0.080927 -0.161032 6.65837 8.73787 16.71729 -0.056096 0.030334 0.240031 5.05258 11.02902 16.71729 0.056096 -0.030334 0.240031 5.05181 11.03007 12.34385 -0.017668 0.008420 0.175181 6.65914 8.73683 12.34385 0.017668 -0.008420 0.175181 9.20153 18.76690 8.19844 0.021252 -0.153859 -0.041129 2.50943 0.99999 8.19844 -0.021252 0.153859 -0.041129 2.49730 0.99841 20.86044 -0.150202 -0.208931 -0.092505 9.21365 18.76849 20.86044 0.150202 0.208931 -0.092505 8.14995 8.88419 16.22692 0.132372 -0.105458 0.027953 3.56100 10.88270 16.22692 -0.132372 0.105458 0.027953 3.56129 10.88274 12.83205 0.144076 -0.076079 0.021577 8.14967 8.88416 12.83205 -0.144076 0.076079 0.021577 4.85424 15.78990 8.51168 -0.026388 0.032488 -0.026289 6.85671 3.97700 8.51168 0.026388 -0.032488 -0.026289 6.85468 3.97771 20.53043 0.025615 0.106277 0.421423 4.85627 15.78919 20.53043 -0.025615 -0.106277 0.421423 3.80064 5.90671 16.54433 -0.001568 0.015976 -0.088483 7.91031 13.86019 16.54433 0.001568 -0.015976 -0.088483 7.91144 13.86129 12.52080 0.009387 0.004316 -0.011885 3.79951 5.90560 12.52080 -0.009387 -0.004316 -0.011885 4.55378 16.75637 9.69734 0.101798 -0.047959 0.089372 7.15717 3.01053 9.69734 -0.101798 0.047959 0.089372 7.16232 3.00536 19.36003 0.201637 -0.042097 0.166241 4.54863 16.76154 19.36003 -0.201637 0.042097 0.166241 3.49818 6.87528 17.72647 0.127034 -0.083162 0.104089 8.21277 12.89162 17.72647 -0.127034 0.083162 0.104089 8.21305 12.89372 11.33341 0.080796 -0.073948 0.074975 3.49790 6.87318 11.33341 -0.080796 0.073948 0.074975 8.40297 5.86065 6.49832 -0.019505 0.124496 -0.101463 3.30798 13.90624 6.49832 0.019505 -0.124496 -0.101463 9.46029 15.74818 14.52885 0.000592 0.008936 0.078368 2.25066 4.01871 14.52885 -0.000592 -0.008936 0.078368 9.76961 6.70879 6.50436 0.181712 0.048339 0.299293 1.94135 13.05810 6.50436 -0.181712 -0.048339 0.299293 10.82784 16.59127 14.53014 0.006946 0.001833 0.186009 0.88311 3.17563 14.53014 -0.006946 -0.001833 0.186009 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000001 -0.388924 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1364.0806347062 eV energy without entropy= -1364.0303171940 energy(sigma->0) = -1364.05547595 d Force = 0.5050296E+01[ 0.438E-01, 0.101E+02] d Energy = 0.4699409E+01 0.351E+00 d Force =-0.1519195E+03[-0.166E+03,-0.137E+03] d Ewald =-0.1526436E+03 0.724E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8130371E+00 (-0.1513171E+02) number of electron 1120.0000019 magnetization augmentation part 70.0341037 magnetization free energy = -0.134279705825E+04 energy without entropy= -0.134279393363E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.7421220E+00 (-0.1035067E+01) number of electron 1120.0000021 magnetization augmentation part 69.5841674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4928 0.4928 free energy = -0.134353918023E+04 energy without entropy= -0.134346585465E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2800183E+00 (-0.8778255E+00) number of electron 1120.0000019 magnetization augmentation part 70.0836070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5886 0.8970 0.2802 free energy = -0.134325916197E+04 energy without entropy= -0.134325916180E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1186660E+00 (-0.1413291E-01) number of electron 1120.0000019 magnetization augmentation part 70.0344276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9602 0.3285 0.9514 1.6009 free energy = -0.134314049599E+04 energy without entropy= -0.134313982544E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3729081E-01 (-0.1182073E+00) number of electron 1120.0000020 magnetization augmentation part 69.7918306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7740 1.6408 0.9653 0.3187 0.1713 free energy = -0.134310320518E+04 energy without entropy= -0.134304171870E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2688010E-01 (-0.2039119E-01) number of electron 1120.0000020 magnetization augmentation part 69.8310196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7685 2.0293 0.9413 0.3797 0.3797 0.1124 free energy = -0.134307632509E+04 energy without entropy= -0.134302935090E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.2119167E-01 (-0.1473290E-01) number of electron 1120.0000020 magnetization augmentation part 69.8219910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7200 2.1924 0.9149 0.3218 0.3971 0.3971 0.0971 free energy = -0.134305513342E+04 energy without entropy= -0.134300751917E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.4326679E-02 (-0.4728251E-02) number of electron 1120.0000020 magnetization augmentation part 69.8650174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8128 2.4169 0.8643 0.8643 0.8464 0.3373 0.2624 0.0981 free energy = -0.134305080674E+04 energy without entropy= -0.134300092711E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.6356153E-02 (-0.2864149E-02) number of electron 1120.0000020 magnetization augmentation part 69.8776637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8674 2.5514 1.1107 1.1107 0.7340 0.7340 0.3434 0.2571 0.0980 free energy = -0.134304445059E+04 energy without entropy= -0.134299600574E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1461728E-02 (-0.5638421E-03) number of electron 1120.0000019 magnetization augmentation part 69.9327549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8765 2.5534 1.2136 1.2136 0.8064 0.8064 0.5940 0.3456 0.2574 0.0980 free energy = -0.134304298886E+04 energy without entropy= -0.134300193978E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1829179E-03 (-0.1437427E-03) number of electron 1120.0000020 magnetization augmentation part 69.8983619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8523 2.4259 1.2945 1.2945 0.8371 0.8371 0.7246 0.4030 0.3508 0.2577 0.0980 free energy = -0.134304280594E+04 energy without entropy= -0.134299576825E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.4864112E-03 (-0.4228531E-04) number of electron 1120.0000020 magnetization augmentation part 69.9139624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8693 2.3706 1.2360 1.2360 1.0897 1.0897 0.7033 0.7033 0.4290 0.3496 0.2577 0.0980 free energy = -0.134304231953E+04 energy without entropy= -0.134299769311E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2970413E-04 (-0.1590867E-04) number of electron 1120.0000020 magnetization augmentation part 69.9139624 magnetization free energy = -0.134304234924E+04 energy without entropy= -0.134299796976E+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 -40.4981 2 -40.4981 3 -37.9433 4 -37.9433 5 -40.2658 6 -40.2658 7 -37.5059 8 -37.5059 9 -38.4257 10 -38.4257 11 -36.5327 12 -36.5327 13 -36.1149 14 -36.1149 15 -38.8725 16 -38.8725 17 -41.5674 18 -44.5267 19 -44.9986 20 -41.4376 21 -42.5734 22 -42.5734 23 -40.4246 24 -40.4246 25 -42.6738 26 -42.6738 27 -40.3548 28 -40.3548 29 -39.8761 30 -39.8761 31 -42.6870 32 -42.6870 33 -98.3962 34 -98.3962 35 -96.8925 36 -96.8925 37 -95.3057 38 -95.3057 39 -99.2885 40 -99.2885 41 -99.0775 42 -99.0775 43 -95.3869 44 -95.3869 45 -96.3318 46 -96.3318 47 -98.0851 48 -98.0851 49 -97.7581 50 -97.7581 51 -96.3281 52 -96.3281 53 -96.9283 54 -96.9283 55 -95.7618 56 -95.7618 57 -96.2564 58 -96.2564 59 -95.1588 60 -95.1588 61 -93.6365 62 -93.6365 63 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0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -24.85696 -25.18077 -23.71200 -0.93845 -0.00000 -0.00000 ------------------------------------------------------------------------------------- Total -11.52151 -5.09217 -13.94405 5.03207 0.00000 0.00000 in kB -3.34732 -1.47942 -4.05114 1.46196 0.00000 0.00000 external pressure = -2.96 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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21.10690 -0.095895 -0.024587 -0.121661 10.04390 8.52106 15.95490 0.038176 -0.240420 0.123564 1.66705 11.24583 15.95490 -0.038176 0.240420 0.123564 1.66571 11.24324 13.06558 -0.003150 -0.106657 0.011111 10.04524 8.52366 13.06558 0.003150 0.106657 0.011111 3.44130 18.24281 9.43450 0.074334 0.060095 -0.147723 8.26965 1.52409 9.43450 -0.074334 -0.060095 -0.147723 8.24918 1.53863 19.59323 0.404542 0.130870 0.134503 3.46178 18.22826 19.59323 -0.404542 -0.130870 0.134503 2.38975 8.35244 17.45867 0.054850 0.015194 -0.117045 9.32120 11.41446 17.45867 -0.054850 -0.015194 -0.117045 9.31837 11.41156 11.56499 0.056532 0.042347 -0.095608 2.39258 8.35533 11.56499 -0.056532 -0.042347 -0.095608 6.83703 16.37703 11.83863 0.009843 0.089821 -0.049044 4.87392 3.38986 11.83863 -0.009843 -0.089821 -0.049044 4.87873 3.38949 17.19728 0.052209 0.069007 -0.047409 6.83222 16.37741 17.19728 -0.052209 -0.069007 -0.047409 5.79582 6.47398 19.84485 0.058794 0.469968 -0.015545 5.91513 13.29292 19.84485 -0.058794 -0.469968 -0.015545 5.93241 13.27053 9.16158 0.022845 0.113451 -0.089568 5.77854 6.49637 9.16158 -0.022845 -0.113451 -0.089568 1.89447 16.37296 9.17757 -0.038189 -0.110184 -0.126332 9.81648 3.39393 9.17757 0.038189 0.110184 -0.126332 9.79496 3.40541 19.83484 -0.072346 -0.262344 -0.118266 1.91599 16.36149 19.83484 0.072346 0.262344 -0.118266 0.84342 6.48980 17.20545 -0.035612 -0.332466 -0.118356 10.86753 13.27710 17.20545 0.035612 0.332466 -0.118356 10.86540 13.27849 11.81822 -0.039362 -0.048526 -0.126945 0.84555 6.48840 11.81822 0.039362 0.048526 -0.126945 3.96406 18.86837 6.45969 0.118390 -0.357368 -0.509397 7.74690 0.89853 6.45969 -0.118390 0.357368 -0.509397 2.92758 8.97766 14.50817 0.025425 0.004272 -0.290507 8.78337 10.78923 14.50817 -0.025425 -0.004272 -0.290507 7.74992 9.17781 6.45964 0.160914 -0.300505 -0.515582 3.96103 10.58908 6.45964 -0.160914 0.300505 -0.515582 8.81240 19.05598 14.51130 0.032759 -0.005922 -0.243523 2.89855 0.71091 14.51130 -0.032759 0.005922 -0.243523 7.85520 15.54109 9.24403 -0.210830 0.121496 0.027480 3.85575 4.22580 9.24403 0.210830 -0.121496 0.027480 3.84906 4.20798 19.80021 -0.295399 -0.090983 0.508783 7.86189 15.55892 19.80021 0.295399 0.090983 0.508783 6.80251 5.65422 17.26695 -0.131100 -0.060219 0.185702 4.90844 14.11267 17.26695 0.131100 0.060219 0.185702 4.90953 14.10268 11.76853 -0.116231 -0.079391 0.256949 6.80142 5.66421 11.76853 0.116231 0.079391 0.256949 3.75455 19.08050 12.32790 -0.026207 -0.133742 -0.080265 7.95640 0.68640 12.32790 0.026207 0.133742 -0.080265 7.95872 0.68521 16.70028 0.042065 -0.094904 -0.102280 3.75223 19.08168 16.70028 -0.042065 0.094904 -0.102280 2.70889 9.19926 20.35265 -0.021323 -0.142183 0.059380 9.00206 10.56764 20.35265 0.021323 0.142183 0.059380 9.01607 10.56760 8.67228 -0.111640 -0.115189 -0.102938 2.69489 9.19930 8.67228 0.111640 0.115189 -0.102938 8.49022 19.21483 8.70926 0.177168 0.042921 -0.120782 3.22073 0.55207 8.70926 -0.177168 -0.042921 -0.120782 3.21886 0.56652 20.35812 0.451223 0.034470 -0.079107 8.49209 19.20037 20.35812 -0.451223 -0.034470 -0.079107 7.43347 9.32835 16.72190 -0.039205 0.157723 -0.119867 4.27748 10.43855 16.72190 0.039205 -0.157723 -0.119867 4.27328 10.44374 12.29818 0.051819 0.180031 -0.045143 7.43767 9.32315 12.29818 -0.051819 -0.180031 -0.045143 4.94540 15.87367 9.48910 0.034465 -0.086644 0.056491 6.76555 3.89322 9.48910 -0.034465 0.086644 0.056491 6.76605 3.88049 19.56936 -0.081508 0.044556 0.217358 4.94491 15.88641 19.56936 0.081508 -0.044556 0.217358 3.88888 5.99004 17.51596 -0.013199 -0.098141 0.090171 7.82207 13.77686 17.51596 0.013199 0.098141 0.090171 7.81658 13.77583 11.52596 0.085845 -0.113872 0.251803 3.89437 5.99107 11.52596 -0.085845 0.113872 0.251803 8.79376 6.78652 6.49680 0.161412 -0.085774 -0.031590 2.91719 12.98037 6.49680 -0.161412 0.085774 -0.031590 9.84894 16.66251 14.51106 0.036431 -0.026977 -0.258909 1.86202 3.10439 14.51106 -0.036431 0.026977 -0.258909 4.08047 17.86972 6.50375 -0.093583 0.379866 -0.006662 7.63048 1.89718 6.50375 0.093583 -0.379866 -0.006662 3.02284 7.99975 14.53583 -0.010934 0.008997 0.107874 8.68811 11.76715 14.53583 0.010934 -0.008997 0.107874 4.87935 19.22785 6.50588 -0.416234 0.030220 0.074676 6.83160 0.53905 6.50588 0.416234 -0.030220 0.074676 3.83032 9.33701 14.54086 -0.019655 0.008448 0.239107 7.88063 10.42988 14.54086 0.019655 -0.008448 0.239107 8.06464 8.20397 6.50184 -0.075222 0.282294 -0.042188 3.64631 11.56293 6.50184 0.075222 -0.282294 -0.042188 9.11537 18.10256 14.53420 -0.009641 0.017583 0.080681 2.59558 1.66434 14.53420 0.009641 -0.017583 0.080681 8.57979 9.69565 6.51040 -0.233548 0.007446 0.154366 3.13116 10.07124 6.51040 0.233548 -0.007446 0.154366 9.63767 19.56956 14.53999 -0.027954 -0.009515 0.220463 2.07329 0.19734 14.53999 0.027954 0.009515 0.220463 8.52106 14.86380 8.95951 0.086788 -0.068477 -0.036174 3.18990 4.90309 8.95951 -0.086788 0.068477 -0.036174 3.17464 4.92962 20.12039 0.106365 -0.022803 0.058986 8.53631 14.83727 20.12039 -0.106365 0.022803 0.058986 7.47300 4.97525 16.98254 0.145169 -0.122460 -0.099416 4.23796 14.79165 16.98254 -0.145169 0.122460 -0.099416 4.23775 14.79688 12.07600 0.101706 -0.079805 -0.051810 7.47321 4.97002 12.07600 -0.101706 0.079805 -0.051810 7.68349 16.09905 8.43600 0.042865 0.016929 -0.019864 4.02746 3.66785 8.43600 -0.042865 -0.016929 -0.019864 4.02898 3.68391 20.60872 -0.032426 0.314563 -0.449115 7.68197 16.08298 20.60872 0.032426 -0.314563 -0.449115 6.62738 6.20968 16.47850 -0.025874 0.124503 -0.078017 5.08357 13.55721 16.47850 0.025874 -0.124503 -0.078017 5.08353 13.55426 12.59783 -0.038638 0.112451 -0.115995 6.62742 6.21264 12.59783 0.038638 -0.112451 -0.115995 3.25040 18.22606 12.31442 0.015620 -0.001186 0.075373 8.46055 1.54084 12.31442 -0.015620 0.001186 0.075373 8.46230 1.53390 16.75547 0.026048 -0.034746 0.076847 3.24865 18.23300 16.75547 -0.026048 0.034746 0.076847 2.19768 8.34913 20.34643 0.035899 0.074701 0.106058 9.51328 11.41777 20.34643 -0.035899 -0.074701 0.106058 9.51668 11.41655 8.72785 0.041611 -0.029556 0.064386 2.19427 8.35035 8.72785 -0.041611 0.029556 0.064386 4.59739 18.83161 12.78543 -0.072901 0.086360 0.076160 7.11356 0.93528 12.78543 0.072901 -0.086360 0.076160 7.10743 0.94241 16.27644 -0.093944 0.092983 0.020009 4.60352 18.82449 16.27644 0.093944 -0.092983 0.020009 3.54450 8.94788 20.82465 -0.004451 0.063189 0.222049 8.16646 10.81901 20.82465 0.004451 -0.063189 0.222049 8.15954 10.82655 8.25008 0.026599 0.063593 0.095771 3.55141 8.94034 8.25008 -0.026599 -0.063593 0.095771 7.71587 18.62177 8.68884 -0.055542 -0.005263 0.058611 3.99508 1.14512 8.68884 0.055542 0.005263 0.058611 4.00955 1.14320 20.35629 -0.310770 -0.183594 -0.067865 7.70140 18.62370 20.35629 0.310770 0.183594 -0.067865 6.65537 8.73980 16.73032 0.017939 0.028191 0.203716 5.05558 11.02710 16.73032 -0.017939 -0.028191 0.203716 5.05101 11.03076 12.35341 0.006417 -0.019616 0.136921 6.65995 8.73614 12.35341 -0.006417 0.019616 0.136921 9.19967 18.75963 8.19776 -0.116636 -0.033773 0.094311 2.51128 1.00726 8.19776 0.116636 0.033773 0.094311 2.48221 0.98906 20.85869 -0.312009 0.123890 0.190495 9.22875 18.77783 20.85869 0.312009 -0.123890 0.190495 8.15558 8.87964 16.22977 0.071822 -0.129433 0.066512 3.55537 10.88725 16.22977 -0.071822 0.129433 0.066512 3.56744 10.87976 12.83449 0.063680 -0.078890 0.065045 8.14351 8.88714 12.83449 -0.063680 0.078890 0.065045 4.85276 15.79169 8.51041 -0.030225 0.033831 -0.099058 6.85819 3.97520 8.51041 0.030225 -0.033831 -0.099058 6.85419 3.98238 20.53526 -0.015036 0.024908 -0.249704 4.85676 15.78452 20.53526 0.015036 -0.024908 -0.249704 3.80111 5.90805 16.54511 -0.008324 0.037064 -0.091395 7.90984 13.85884 16.54511 0.008324 -0.037064 -0.091395 7.91238 13.86184 12.52496 -0.010406 0.009744 -0.183264 3.79857 5.90505 12.52496 0.010406 -0.009744 -0.183264 4.55914 16.75353 9.70220 0.091078 -0.002627 0.078477 7.15181 3.01337 9.70220 -0.091078 0.002627 0.078477 7.17450 2.99951 19.36750 0.271951 -0.213654 0.118214 4.53645 16.76739 19.36750 -0.271951 0.213654 0.118214 3.50361 6.87322 17.73321 0.059070 0.075134 0.096017 8.20734 12.89368 17.73321 -0.059070 -0.075134 0.096017 8.21655 12.89123 11.33820 0.003415 0.073611 0.064035 3.49441 6.87566 11.33820 -0.003415 -0.073611 0.064035 8.39942 5.86178 6.49248 0.000779 0.165455 -0.089924 3.31153 13.90511 6.49248 -0.000779 -0.165455 -0.089924 9.46021 15.74840 14.53312 0.000311 0.025586 0.078074 2.25074 4.01849 14.53312 -0.000311 -0.025586 0.078074 9.77362 6.71176 6.52098 -0.275874 0.086568 0.305047 1.93733 13.05514 6.52098 0.275874 -0.086568 0.305047 10.82810 16.59136 14.54011 -0.035256 0.008564 0.212033 0.88285 3.17554 14.54011 0.035256 -0.008564 0.212033 ----------------------------------------------------------------------------------- total drift: 0.000001 0.000000 -0.196876 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.1401655826 eV energy without entropy= -1365.0957861083 energy(sigma->0) = -1365.11797585 d Force = 0.1051546E+01[ 0.688E+00, 0.141E+01] d Energy = 0.1059531E+01-0.798E-02 d Force = 0.1406562E+03[ 0.142E+03, 0.140E+03] d Ewald = 0.1406488E+03 0.742E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.059531 1 .order -1.051546 -1.414612 -0.688480 (g-gl).g = 0.173E+01 g.g = 0.166E+01 gl.gl = 0.495E+01 g(Force) = 0.166E+01 g(Stress)= 0.000E+00 ortho =-0.639E-01 gamma = 0.34836 trial = 0.86294 opt step = 1.59233 (harmonic = 1.68113) maximal distance =0.21714817 next E = -1365.435953 (d E = -1.35532) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1073071E+00 (-0.1078569E+02) number of electron 1120.0000042 magnetization augmentation part 69.9333329 magnetization free energy = -0.134314962661E+04 energy without entropy= -0.134314579923E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3812988E+00 (-0.5135895E+00) number of electron 1120.0000041 magnetization augmentation part 69.6618430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5161 0.5161 free energy = -0.134353092539E+04 energy without entropy= -0.134347488027E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.4603950E-01 (-0.6487399E+00) number of electron 1120.0000042 magnetization augmentation part 69.9711888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5987 0.9057 0.2916 free energy = -0.134348488589E+04 energy without entropy= -0.134348486259E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.6848810E-01 (-0.1064673E-01) number of electron 1120.0000042 magnetization augmentation part 69.9266656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9417 0.3430 0.9427 1.5394 free energy = -0.134341639779E+04 energy without entropy= -0.134341491396E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.5962618E-01 (-0.7544613E-02) number of electron 1120.0000043 magnetization augmentation part 69.7810176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7263 1.5275 0.9467 0.3429 0.0881 free energy = -0.134335677161E+04 energy without entropy= -0.134331736328E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1099361E-01 (-0.2719020E-02) number of electron 1120.0000042 magnetization augmentation part 69.8421543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7856 2.0975 0.8299 0.5105 0.3336 0.1567 free energy = -0.134334577800E+04 energy without entropy= -0.134331164923E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1646213E-02 (-0.1069407E-02) number of electron 1120.0000042 magnetization augmentation part 69.7845092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8955 2.2853 0.9628 0.8307 0.8307 0.3309 0.1327 free energy = -0.134334742421E+04 energy without entropy= -0.134329930619E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.2211649E-02 (-0.2497494E-02) number of electron 1120.0000042 magnetization augmentation part 69.8886505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8737 2.3953 0.8708 0.8708 0.8253 0.6940 0.3272 0.1324 free energy = -0.134334963586E+04 energy without entropy= -0.134333456311E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.8185912E-02 (-0.5670724E-03) number of electron 1120.0000042 magnetization augmentation part 69.8778008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9356 2.5246 1.1783 1.1783 0.7222 0.7222 0.6986 0.3287 0.1324 free energy = -0.134334144995E+04 energy without entropy= -0.134331752238E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2694451E-02 (-0.1037887E-02) number of electron 1120.0000042 magnetization augmentation part 69.8391478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8792 2.4709 1.1825 1.1825 0.7590 0.7590 0.3298 0.5484 0.5484 0.1324 free energy = -0.134333875550E+04 energy without entropy= -0.134329944765E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.5742302E-03 (-0.1575708E-03) number of electron 1120.0000042 magnetization augmentation part 69.8539438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8653 2.2259 1.2632 0.9725 0.9725 0.9782 0.6613 0.6613 0.3294 0.1324 0.4563 free energy = -0.134333818127E+04 energy without entropy= -0.134330171382E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.3973920E-04 (-0.3070100E-04) number of electron 1120.0000042 magnetization augmentation part 69.8539438 magnetization free energy = -0.134333814153E+04 energy without entropy= -0.134330378634E+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 -40.5286 2 -40.5286 3 -37.9258 4 -37.9258 5 -40.2501 6 -40.2501 7 -37.4982 8 -37.4982 9 -38.4591 10 -38.4591 11 -36.4731 12 -36.4731 13 -36.0468 14 -36.0468 15 -38.9223 16 -38.9223 17 -41.5094 18 -44.5184 19 -44.6685 20 -41.3762 21 -42.6041 22 -42.6041 23 -40.3091 24 -40.3091 25 -42.7122 26 -42.7122 27 -40.2990 28 -40.2990 29 -39.8054 30 -39.8054 31 -42.7240 32 -42.7240 33 -98.4430 34 -98.4430 35 -96.8098 36 -96.8098 37 -95.2596 38 -95.2596 39 -99.3813 40 -99.3813 41 -99.1858 42 -99.1858 43 -95.3485 44 -95.3485 45 -96.3081 46 -96.3081 47 -98.1129 48 -98.1129 49 -97.8122 50 -97.8122 51 -96.3442 52 -96.3442 53 -96.9708 54 -96.9708 55 -95.7744 56 -95.7744 57 -96.2924 58 -96.2924 59 -95.1290 60 -95.1290 61 -93.5691 62 -93.5691 63 -97.7649 64 -97.7649 65 -78.6377 66 -78.6377 67 -75.1259 68 -75.1259 69 -75.6876 70 -75.6876 71 -77.7601 72 -77.7601 73 -77.9884 74 -77.9884 75 -76.3072 76 -76.3072 77 -74.8930 78 -74.8930 79 -78.7790 80 -78.7790 81 -77.9520 82 -77.9520 83 -76.2611 84 -76.2611 85 -74.8219 86 -74.8219 87 -78.9019 88 -78.9019 89 -78.0145 90 -78.0145 91 -76.5911 92 -76.5911 93 -74.7272 94 -74.7272 95 -79.1704 96 -79.1704 97 -78.9489 98 -78.9489 99 -74.8556 100 -74.8556 101 -76.0939 102 -76.0939 103 -77.7252 104 -77.7252 105 -78.8513 106 -78.8513 107 -75.1455 108 -75.1455 109 -75.9373 110 -75.9373 111 -77.8472 112 -77.8472 113 -78.0228 114 -78.0228 115 -76.3722 116 -76.3722 117 -74.9102 118 -74.9102 119 -78.9709 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0.681517 0.751025 5.27562 8.48538 7.88134 0.079731 -0.681517 0.751025 11.10002 18.40653 7.87934 -0.018590 -1.205615 1.289277 0.61093 1.36037 7.87934 0.018590 1.205615 1.289277 0.62497 1.35161 21.11834 -0.104736 0.297465 -0.725735 11.08598 18.41529 21.11834 0.104736 -0.297465 -0.725735 10.04364 8.51821 15.94592 0.031027 -0.361557 0.296211 1.66731 11.24869 15.94592 -0.031027 0.361557 0.296211 1.66731 11.24078 13.06008 -0.055400 -0.082030 -0.031081 10.04364 8.52612 13.06008 0.055400 0.082030 -0.031081 3.44137 18.24614 9.42679 0.070994 0.017503 -0.162439 8.26958 1.52076 9.42679 -0.070994 -0.017503 -0.162439 8.24457 1.54723 19.58669 0.616649 0.044857 0.261998 3.46638 18.21967 19.58669 -0.616649 -0.044857 0.261998 2.39087 8.35148 17.44865 0.043521 -0.013549 -0.074364 9.32008 11.41542 17.44865 -0.043521 0.013549 -0.074364 9.31801 11.41208 11.55615 0.057379 0.059020 -0.066768 2.39294 8.35482 11.55615 -0.057379 -0.059020 -0.066768 6.83763 16.37779 11.83103 0.032486 0.148220 0.040089 4.87332 3.38911 11.83103 -0.032486 -0.148220 0.040089 4.88129 3.38886 17.19272 0.048843 0.118397 -0.006497 6.82966 16.37804 17.19272 -0.048843 -0.118397 -0.006497 5.80492 6.46612 19.82401 -0.035765 0.914877 0.367623 5.90603 13.30077 19.82401 0.035765 -0.914877 0.367623 5.93439 13.27027 9.15271 0.013489 0.116234 -0.060935 5.77656 6.49663 9.15271 -0.013489 -0.116234 -0.060935 1.89119 16.37254 9.16824 -0.014797 -0.203701 -0.077736 9.81976 3.39436 9.16824 0.014797 0.203701 -0.077736 9.78454 3.41048 19.81812 0.049385 -0.513266 0.074831 1.92641 16.35641 19.81812 -0.049385 0.513266 0.074831 0.84249 6.49196 17.19617 -0.052122 -0.708718 -0.087381 10.86846 13.27494 17.19617 0.052122 0.708718 -0.087381 10.86503 13.27933 11.80815 -0.072054 -0.125712 -0.058914 0.84593 6.48756 11.80815 0.072054 0.125712 -0.058914 3.95574 18.87040 6.43273 0.339785 -0.631508 -0.360045 7.75521 0.89650 6.43273 -0.339785 0.631508 -0.360045 2.92721 8.97767 14.49478 0.069003 -0.003723 -0.285319 8.78374 10.78923 14.49478 -0.069003 0.003723 -0.285319 7.74712 9.17929 6.43245 0.291653 -0.427718 -0.449041 3.96384 10.58761 6.43245 -0.291653 0.427718 -0.449041 8.81219 19.05588 14.49999 0.083468 -0.013228 -0.237165 2.89877 0.71102 14.49999 -0.083468 0.013228 -0.237165 7.85256 15.54144 9.24054 -0.264769 0.123821 0.138426 3.85839 4.22545 9.24054 0.264769 -0.123821 0.138426 3.83853 4.21015 19.78744 -0.180264 -0.454073 1.288270 7.87242 15.55675 19.78744 0.180264 0.454073 1.288270 6.80307 5.64906 17.26223 -0.261810 -0.002748 0.386132 4.90788 14.11784 17.26223 0.261810 0.002748 0.386132 4.90911 14.10003 11.76375 -0.195106 -0.075703 0.497375 6.80184 5.66686 11.76375 0.195106 0.075703 0.497375 3.75632 19.07936 12.31931 -0.076182 -0.222610 0.035167 7.95464 0.68753 12.31931 0.076182 0.222610 0.035167 7.95970 0.68468 16.69155 0.058592 -0.147760 -0.026339 3.75125 19.08222 16.69155 -0.058592 0.147760 -0.026339 2.71752 9.19839 20.34380 -0.217853 -0.264020 0.240161 8.99344 10.56851 20.34380 0.217853 0.264020 0.240161 9.01882 10.56612 8.66379 -0.281956 -0.156356 -0.085477 2.69213 9.20078 8.66379 0.281956 0.156356 -0.085477 8.48833 19.21821 8.70781 0.417320 0.009240 -0.213328 3.22262 0.54869 8.70781 -0.417320 -0.009240 -0.213328 3.21243 0.57186 20.36967 1.115009 -0.015657 -0.420953 8.49852 19.19504 20.36967 -1.115009 0.015657 -0.420953 7.43169 9.33063 16.71038 -0.050856 0.183010 -0.062880 4.27927 10.43627 16.71038 0.050856 -0.183010 -0.062880 4.27138 10.44668 12.28784 0.148358 0.289912 0.087659 7.43957 9.32022 12.28784 -0.148358 -0.289912 0.087659 4.94481 15.87275 9.48614 0.078718 -0.148736 0.141629 6.76615 3.89414 9.48614 -0.078718 0.148736 0.141629 6.76665 3.87034 19.56338 -0.153501 0.335564 0.786186 4.94430 15.89656 19.56338 0.153501 -0.335564 0.786186 3.88645 5.99074 17.51595 0.036101 -0.237055 0.064279 7.82450 13.77616 17.51595 -0.036101 0.237055 0.064279 7.81476 13.77698 11.52371 0.192717 -0.270449 0.397373 3.89620 5.98992 11.52371 -0.192717 0.270449 0.397373 8.78833 6.78905 6.49457 0.516366 -0.094836 -0.011952 2.92262 12.97785 6.49457 -0.516366 0.094836 -0.011952 9.84851 16.66286 14.49967 0.080974 -0.071476 -0.257457 1.86244 3.10403 14.49967 -0.080974 0.071476 -0.257457 4.08153 17.86496 6.50620 -0.179011 0.717047 -0.079857 7.62942 1.90193 6.50620 0.179011 -0.717047 -0.079857 3.02262 8.00022 14.54123 -0.019949 0.027370 0.099900 8.68833 11.76668 14.54123 0.019949 -0.027370 0.099900 4.87166 19.23178 6.50983 -0.563761 -0.005339 0.051183 6.83930 0.53512 6.50983 0.563761 0.005339 0.051183 3.82953 9.33697 14.54976 -0.041429 0.010763 0.275024 7.88142 10.42993 14.54976 0.041429 -0.010763 0.275024 8.06658 8.19619 6.50301 -0.142089 0.547159 -0.112495 3.64437 11.57070 6.50301 0.142089 -0.547159 -0.112495 9.11553 18.10220 14.53853 -0.024982 0.046118 0.067265 2.59542 1.66469 14.53853 0.024982 -0.046118 0.067265 8.57568 9.70111 6.51747 -0.369807 -0.091676 0.149593 3.13527 10.06579 6.51747 0.369807 0.091676 0.149593 9.63745 19.56962 14.54840 -0.061558 -0.024956 0.245075 2.07350 0.19727 14.54840 0.061558 0.024956 0.245075 8.51894 14.86704 8.96164 0.143235 -0.122269 -0.076386 3.19201 4.89986 8.96164 -0.143235 0.122269 -0.076386 3.17231 4.93798 20.13189 0.129141 -0.079008 -0.053362 8.53864 14.82892 20.13189 -0.129141 0.079008 -0.053362 7.47394 4.97639 16.98195 0.243634 -0.234482 -0.163161 4.23701 14.79051 16.98195 -0.243634 0.234482 -0.163161 4.23756 14.79834 12.07784 0.175751 -0.159976 -0.118902 7.47339 4.96855 12.07784 -0.175751 0.159976 -0.118902 7.68466 16.10160 8.43427 0.045966 0.024615 -0.055348 4.02629 3.66530 8.43427 -0.045966 -0.024615 -0.055348 4.03155 3.68428 20.61446 -0.169143 0.690191 -1.124118 7.67941 16.08262 20.61446 0.169143 -0.690191 -1.124118 6.62693 6.21009 16.48406 -0.035445 0.208404 -0.214386 5.08402 13.55680 16.48406 0.035445 -0.208404 -0.214386 5.08348 13.55369 12.60341 -0.059267 0.176789 -0.256994 6.62747 6.21321 12.60341 0.059267 -0.176789 -0.256994 3.25025 18.22413 12.31916 0.030568 0.038733 0.047112 8.46071 1.54277 12.31916 -0.030568 -0.038733 0.047112 8.46372 1.53118 16.76051 0.020893 -0.015495 0.047639 3.24724 18.23572 16.76051 -0.020893 0.015495 0.047639 2.19876 8.35189 20.35373 0.045510 0.088240 0.066711 9.51219 11.41501 20.35373 -0.045510 -0.088240 0.066711 9.51809 11.41350 8.73285 0.048768 0.000968 0.033712 2.19286 8.35340 8.73285 -0.048768 -0.000968 0.033712 4.59413 18.83451 12.78837 -0.063228 0.101612 0.091955 7.11682 0.93239 12.78837 0.063228 -0.101612 0.091955 7.10481 0.94502 16.27695 -0.096191 0.111281 0.039798 4.60614 18.82187 16.27695 0.096191 -0.111281 0.039798 3.54096 8.95116 20.83424 0.094871 0.041816 0.269828 8.16999 10.81574 20.83424 -0.094871 -0.041816 0.269828 8.15495 10.82970 8.25135 0.177862 0.045524 0.175622 3.55600 8.93719 8.25135 -0.177862 -0.045524 0.175622 7.71816 18.62333 8.69076 -0.166744 -0.059335 0.065341 3.99279 1.14357 8.69076 0.166744 0.059335 0.065341 4.01985 1.14339 20.34803 -0.805883 -0.386618 0.024633 7.69110 18.62351 20.34803 0.805883 0.386618 0.024633 6.65283 8.74142 16.74134 0.097815 0.040521 0.174246 5.05812 11.02547 16.74134 -0.097815 -0.040521 0.174246 5.05033 11.03134 12.36149 0.013145 -0.052898 0.103010 6.66063 8.73556 12.36149 -0.013145 0.052898 0.103010 9.19811 18.75349 8.19719 -0.224720 0.072064 0.195923 2.51284 1.01341 8.19719 0.224720 -0.072064 0.195923 2.46944 0.98116 20.85721 -0.469382 0.403172 0.431216 9.24151 18.78573 20.85721 0.469382 -0.403172 0.431216 8.16034 8.87580 16.23218 0.012505 -0.142333 0.105620 3.55061 10.89110 16.23218 -0.012505 0.142333 0.105620 3.57264 10.87725 12.83654 0.001851 -0.085932 0.096961 8.13831 8.88965 12.83654 -0.001851 0.085932 0.096961 4.85151 15.79321 8.50934 -0.035281 0.038765 -0.166267 6.85944 3.97369 8.50934 0.035281 -0.038765 -0.166267 6.85378 3.98632 20.53934 -0.045043 -0.054494 -0.771800 4.85717 15.78058 20.53934 0.045043 0.054494 -0.771800 3.80150 5.90919 16.54576 -0.013804 0.054846 -0.096229 7.90945 13.85770 16.54576 0.013804 -0.054846 -0.096229 7.91317 13.86231 12.52847 -0.026188 0.015826 -0.316620 3.79778 5.90459 12.52847 0.026188 -0.015826 -0.316620 4.56368 16.75113 9.70631 0.079309 0.040351 0.068068 7.14727 3.01577 9.70631 -0.079309 -0.040351 0.068068 7.18480 2.99457 19.37381 0.330485 -0.352323 0.081947 4.52615 16.77233 19.37381 -0.330485 0.352323 0.081947 3.50820 6.87147 17.73891 0.003488 0.209705 0.090241 8.20276 12.89542 17.73891 -0.003488 -0.209705 0.090241 8.21950 12.88914 11.34225 -0.062572 0.200710 0.055054 3.49145 6.87776 11.34225 0.062572 -0.200710 0.055054 8.39643 5.86274 6.48755 0.005623 0.179572 -0.078613 3.31453 13.90416 6.48755 -0.005623 -0.179572 -0.078613 9.46015 15.74859 14.53673 0.002846 0.052037 0.076389 2.25080 4.01831 14.53673 -0.002846 -0.052037 0.076389 9.77702 6.71426 6.53503 -0.644762 0.113047 0.301246 1.93393 13.05264 6.53503 0.644762 -0.113047 0.301246 10.82832 16.59144 14.54854 -0.086058 0.017611 0.229988 0.88264 3.17546 14.54854 0.086058 -0.017611 0.229988 ----------------------------------------------------------------------------------- total drift: 0.000001 -0.000000 -0.228164 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.4272605285 eV energy without entropy= -1365.3929053443 energy(sigma->0) = -1365.41008294 d Force = 0.2833796E+00[-0.152E-01, 0.582E+00] d Energy = 0.2870949E+00-0.372E-02 d Force = 0.1206622E+03[ 0.121E+03, 0.120E+03] d Ewald = 0.1206577E+03 0.454E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4276376E+00 (-0.4036806E+01) number of electron 1120.0000062 magnetization augmentation part 69.9497829 magnetization free energy = -0.134376581886E+04 energy without entropy= -0.134375849704E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1927129E+00 (-0.2417055E+00) number of electron 1120.0000060 magnetization augmentation part 69.7295523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5971 0.5971 free energy = -0.134395853181E+04 energy without entropy= -0.134391574143E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3168226E-01 (-0.2937852E+00) number of electron 1120.0000061 magnetization augmentation part 69.9628536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7147 1.0899 0.3395 free energy = -0.134392684955E+04 energy without entropy= -0.134392643190E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.4212401E-01 (-0.5741178E-02) number of electron 1120.0000061 magnetization augmentation part 69.9382404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9372 0.3969 0.8971 1.5175 free energy = -0.134388472554E+04 energy without entropy= -0.134387832668E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3457622E-01 (-0.4416868E-02) number of electron 1120.0000061 magnetization augmentation part 69.8985143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9035 1.5279 0.3873 0.8494 0.8494 free energy = -0.134385014932E+04 energy without entropy= -0.134382266435E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1104649E-02 (-0.5147894E-02) number of electron 1120.0000061 magnetization augmentation part 69.9250208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8719 1.8822 0.8535 0.8535 0.3851 0.3851 free energy = -0.134384904467E+04 energy without entropy= -0.134383065720E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2361119E-02 (-0.5093180E-03) number of electron 1120.0000061 magnetization augmentation part 69.8806416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9074 2.1441 0.9409 0.8022 0.8022 0.3776 0.3776 free energy = -0.134384668355E+04 energy without entropy= -0.134381139982E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5908749E-03 (-0.1486980E-02) number of electron 1120.0000061 magnetization augmentation part 69.9068515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8541 2.2068 0.8426 0.8426 0.8506 0.4812 0.3777 0.3777 free energy = -0.134384727443E+04 energy without entropy= -0.134382461597E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1616010E-02 (-0.3319001E-03) number of electron 1120.0000061 magnetization augmentation part 69.8991266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9338 2.3487 1.1481 1.1481 0.7637 0.7637 0.5558 0.3711 0.3711 free energy = -0.134384565842E+04 energy without entropy= -0.134381748544E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1846594E-05 (-0.9424677E-04) number of electron 1120.0000061 magnetization augmentation part 69.8991266 magnetization free energy = -0.134384565657E+04 energy without entropy= -0.134381459010E+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 -40.5338 2 -40.5338 3 -37.9241 4 -37.9241 5 -40.2093 6 -40.2093 7 -37.4947 8 -37.4947 9 -38.4675 10 -38.4675 11 -36.4450 12 -36.4450 13 -36.0505 14 -36.0505 15 -38.9168 16 -38.9168 17 -41.5032 18 -44.6043 19 -44.5951 20 -41.4070 21 -42.6138 22 -42.6138 23 -40.3083 24 -40.3083 25 -42.7302 26 -42.7302 27 -40.2916 28 -40.2916 29 -39.8669 30 -39.8669 31 -42.7521 32 -42.7521 33 -98.4684 34 -98.4684 35 -96.7792 36 -96.7792 37 -95.2736 38 -95.2736 39 -99.4200 40 -99.4200 41 -99.1987 42 -99.1987 43 -95.3274 44 -95.3274 45 -96.3371 46 -96.3371 47 -98.1342 48 -98.1342 49 -97.7972 50 -97.7972 51 -96.3506 52 -96.3506 53 -96.9805 54 -96.9805 55 -95.7941 56 -95.7941 57 -96.2881 58 -96.2881 59 -95.1383 60 -95.1383 61 -93.5243 62 -93.5243 63 -97.7809 64 -97.7809 65 -78.6880 66 -78.6880 67 -75.1015 68 -75.1015 69 -75.8082 70 -75.8082 71 -77.7809 72 -77.7809 73 -78.0180 74 -78.0180 75 -76.2518 76 -76.2518 77 -74.9420 78 -74.9420 79 -78.8582 80 -78.8582 81 -77.9974 82 -77.9974 83 -76.2245 84 -76.2245 85 -74.8689 86 -74.8689 87 -78.8867 88 -78.8867 89 -78.0054 90 -78.0054 91 -76.6099 92 -76.6099 93 -74.6159 94 -74.6159 95 -79.3140 96 -79.3140 97 -79.0781 98 -79.0781 99 -74.7993 100 -74.7993 101 -76.1902 102 -76.1902 103 -77.7198 104 -77.7198 105 -78.8191 106 -78.8191 107 -75.1618 108 -75.1618 109 -75.9487 110 -75.9487 111 -77.8781 112 -77.8781 113 -78.0592 114 -78.0592 115 -76.3302 116 -76.3302 117 -74.9809 118 -74.9809 119 -78.9425 120 -78.9425 121 -78.5432 122 -78.5432 123 -74.7139 124 -74.7139 125 -75.7349 126 -75.7349 127 -77.4450 128 -77.4450 129 -80.2108 130 -80.2108 131 -77.5827 132 -77.5827 133 -80.0359 134 -80.0359 135 -77.3384 136 -77.3384 137 -78.9656 138 -78.9656 139 -76.3783 140 -76.3783 141 -76.8354 142 -76.8354 143 -78.2061 144 -78.2061 145 -78.1414 146 -78.1414 147 -76.5159 148 -76.5159 149 -75.3011 150 -75.3011 151 -79.0558 152 -79.0558 153 -79.2986 154 -79.2986 155 -76.5753 156 -76.5753 157 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interactions contributing to vdW energy: 3226840 Edisp (eV): -22.07570 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 289936.04203293311.91605************ -614.58780 -0.00000 0.00000 Hartree309138.86922311862.57400************ -354.75752 -0.00000 -0.00000 E(xc) -5013.05476 -5010.91943 -5022.35819 -2.65715 0.00000 0.00000 Local ************************596625.12808 934.87575 0.00000 -0.00000 n-local -1359.98937 -1358.00419 -1378.84016 3.86095 -0.00000 0.00000 augment 310.42419 312.23754 336.95586 1.23828 0.00000 -0.00000 Kinetic 20345.74284 20326.92827 20753.25141 42.03648 -0.00000 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -24.70221 -24.78482 -23.26942 -0.95979 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -14.04128 -2.21024 -16.51813 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0.027976 -0.101767 3.44207 18.24802 9.42130 -0.107138 0.026012 -0.207895 8.26888 1.51888 9.42130 0.107138 -0.026012 -0.207895 8.24800 1.55207 19.58579 0.399312 -0.029458 0.245811 3.46295 18.21482 19.58579 -0.399312 0.029458 0.245811 2.39186 8.35085 17.44279 -0.016221 0.063879 -0.048595 9.31909 11.41604 17.44279 0.016221 -0.063879 -0.048595 9.31836 11.41289 11.55097 0.052752 0.096540 -0.039622 2.39259 8.35400 11.55097 -0.052752 -0.096540 -0.039622 6.83825 16.37958 11.82749 0.041662 0.097443 0.080055 4.87271 3.38732 11.82749 -0.041662 -0.097443 0.080055 4.88307 3.38965 17.19032 0.031154 0.092070 0.004781 6.82788 16.37725 17.19032 -0.031154 -0.092070 0.004781 5.80927 6.47069 19.81674 -0.049157 0.643988 0.440034 5.90168 13.29621 19.81674 0.049157 -0.643988 0.440034 5.93553 13.27123 9.14757 0.034581 -0.043820 -0.034447 5.77542 6.49567 9.14757 -0.034581 0.043820 -0.034447 1.88937 16.37040 9.16271 -0.000931 0.061949 -0.020807 9.82159 3.39649 9.16271 0.000931 -0.061949 -0.020807 9.77964 3.40827 19.81021 0.067932 -0.251089 0.124189 1.93132 16.35863 19.81021 -0.067932 0.251089 0.124189 0.84152 6.48641 17.19057 -0.035549 -0.096407 -0.028528 10.86944 13.28049 17.19057 0.035549 0.096407 -0.028528 10.86416 13.27858 11.80241 -0.062894 -0.019921 -0.038690 0.84680 6.48831 11.80241 0.062894 0.019921 -0.038690 3.95466 18.86551 6.41546 0.112751 -0.369327 -0.293535 7.75629 0.90139 6.41546 -0.112751 0.369327 -0.293535 2.92767 8.97764 14.48520 0.051609 0.003737 -0.262955 8.78329 10.78926 14.48520 -0.051609 -0.003737 -0.262955 7.74841 9.17602 6.41423 0.126940 -0.281446 -0.429288 3.96254 10.59088 6.41423 -0.126940 0.281446 -0.429288 8.81286 19.05570 14.49193 0.054512 -0.020155 -0.216516 2.89809 0.71119 14.49193 -0.054512 0.020155 -0.216516 7.84872 15.54279 9.24004 -0.137084 -0.002695 0.114730 3.86224 4.22411 9.24004 0.137084 0.002695 0.114730 3.83141 4.20700 19.79298 -0.191473 -0.111947 0.736701 7.87954 15.55990 19.79298 0.191473 0.111947 0.736701 6.80090 5.64638 17.26344 -0.179624 -0.003591 0.223711 4.91005 14.12052 17.26344 0.179624 0.003591 0.223711 4.90706 14.09796 11.76597 -0.149308 -0.033047 0.349834 6.80389 5.66894 11.76597 0.149308 0.033047 0.349834 3.75651 19.07668 12.31522 -0.057477 -0.156842 0.083603 7.95444 0.69021 12.31522 0.057477 0.156842 0.083603 7.96076 0.68301 16.68680 0.015262 -0.100920 -0.014160 3.75019 19.08389 16.68680 -0.015262 0.100920 -0.014160 2.71991 9.19545 20.34149 -0.173326 -0.142611 0.303911 8.99104 10.57145 20.34149 0.173326 0.142611 0.303911 9.01759 10.56389 8.65862 -0.163862 -0.102970 -0.023437 2.69336 9.20301 8.65862 0.163862 0.102970 -0.023437 8.49129 19.22004 8.70506 0.155001 -0.024645 -0.114271 3.21967 0.54686 8.70506 -0.155001 0.024645 -0.114271 3.21960 0.57446 20.37165 0.240343 -0.154026 -0.191024 8.49135 19.19244 20.37165 -0.240343 0.154026 -0.191024 7.43029 9.33352 16.70386 -0.014932 0.148700 -0.054151 4.28066 10.43338 16.70386 0.014932 -0.148700 -0.054151 4.27180 10.45092 12.28334 0.090587 0.209989 0.108930 7.43915 9.31598 12.28334 -0.090587 -0.209989 0.108930 4.94524 15.87088 9.48595 0.065479 -0.130125 0.089235 6.76571 3.89602 9.48595 -0.065479 0.130125 0.089235 6.76552 3.86827 19.56769 -0.089028 0.065510 0.334500 4.94544 15.89863 19.56769 0.089028 -0.065510 0.334500 3.88553 5.98887 17.51655 -0.000588 -0.139736 0.033485 7.82542 13.77803 17.51655 0.000588 0.139736 0.033485 7.81563 13.77503 11.52630 0.124354 -0.184140 0.255445 3.89532 5.99187 11.52630 -0.124354 0.184140 0.255445 8.79038 6.78945 6.49331 0.236402 -0.048289 -0.030483 2.92057 12.97744 6.49331 -0.236402 0.048289 -0.030483 9.84905 16.66237 14.49138 0.071312 -0.056235 -0.252900 1.86190 3.10452 14.49138 -0.071312 0.056235 -0.252900 4.08040 17.86926 6.50672 -0.146039 0.476539 -0.087016 7.63056 1.89764 6.50672 0.146039 -0.476539 -0.087016 3.02233 8.00072 14.54496 -0.022159 0.025201 0.092599 8.68863 11.76618 14.54496 0.022159 -0.025201 0.092599 4.86239 19.23376 6.51235 -0.427457 0.026790 0.053283 6.84856 0.53314 6.51235 0.427457 -0.026790 0.053283 3.82874 9.33705 14.55694 -0.036330 0.015984 0.288930 7.88221 10.42985 14.55694 0.036330 -0.015984 0.288930 8.06624 8.19734 6.50256 -0.090630 0.441511 -0.132107 3.64472 11.56956 6.50256 0.090630 -0.441511 -0.132107 9.11538 18.10245 14.54139 -0.023200 0.040301 0.057020 2.59557 1.66444 14.54139 0.023200 -0.040301 0.057020 8.57009 9.70305 6.52251 -0.330164 -0.094012 0.152352 3.14086 10.06384 6.52251 0.330164 0.094012 0.152352 9.63677 19.56942 14.55503 -0.043904 -0.014082 0.258309 2.07419 0.19747 14.55503 0.043904 0.014082 0.258309 8.51919 14.86755 8.96202 0.048730 -0.026603 -0.036661 3.19176 4.89934 8.96202 -0.048730 0.026603 -0.036661 3.17232 4.94154 20.13731 0.088158 -0.089920 -0.040807 8.53863 14.82536 20.13731 -0.088158 0.089920 -0.040807 7.47671 4.97477 16.98012 0.149586 -0.152354 -0.116857 4.23424 14.79213 16.98012 -0.149586 0.152354 -0.116857 4.23911 14.79759 12.07768 0.120727 -0.116385 -0.090973 7.47184 4.96930 12.07768 -0.120727 0.116385 -0.090973 7.68570 16.10314 8.43286 0.038815 0.026501 -0.057802 4.02526 3.66376 8.43286 -0.038815 -0.026501 -0.057802 4.03127 3.69096 20.60684 -0.065947 0.352806 -0.602955 7.67968 16.07594 20.60684 0.065947 -0.352806 -0.602955 6.62636 6.21226 16.48492 -0.012480 0.123272 -0.102515 5.08459 13.55463 16.48492 0.012480 -0.123272 -0.102515 5.08290 13.55506 12.60387 -0.047714 0.108200 -0.158344 6.62805 6.21184 12.60387 0.047714 -0.108200 -0.158344 3.25045 18.22350 12.32204 -0.004792 -0.028952 0.028676 8.46050 1.54340 12.32204 0.004792 0.028952 0.028676 8.46464 1.52964 16.76355 0.005757 -0.041228 0.026553 3.24631 18.23726 16.76355 -0.005757 0.041228 0.026553 2.19975 8.35414 20.35812 -0.019647 -0.044319 0.058042 9.51120 11.41275 20.35812 0.019647 0.044319 0.058042 9.51928 11.41193 8.73574 -0.002848 -0.079149 0.003556 2.19167 8.35496 8.73574 0.002848 0.079149 0.003556 4.59186 18.83696 12.79074 -0.051481 0.095744 0.103518 7.11909 0.92994 12.79074 0.051481 -0.095744 0.103518 7.10256 0.94742 16.27759 -0.030775 0.094155 0.084560 4.60839 18.81948 16.27759 0.030775 -0.094155 0.084560 3.54003 8.95324 20.84171 0.120812 0.021477 0.258409 8.17092 10.81366 20.84171 -0.120812 -0.021477 0.258409 8.15427 10.83176 8.25365 0.140776 0.070827 0.150563 3.55669 8.93514 8.25365 -0.140776 -0.070827 0.150563 7.71778 18.62357 8.69237 -0.044255 0.043036 0.063083 3.99317 1.14333 8.69237 0.044255 -0.043036 0.063083 4.01757 1.13985 20.34400 -0.429166 -0.070373 0.044499 7.69338 18.62705 20.34400 0.429166 0.070373 0.044499 6.65244 8.74264 16.74865 0.126002 0.042864 0.147174 5.05851 11.02426 16.74865 -0.126002 -0.042864 0.147174 5.05010 11.03114 12.36661 0.104906 0.014465 0.101455 6.66085 8.73575 12.36661 -0.104906 -0.014465 0.101455 9.19519 18.75100 8.19874 -0.122775 -0.003857 0.112404 2.51576 1.01589 8.19874 0.122775 0.003857 0.112404 2.45846 0.98089 20.86050 -0.038505 0.226158 0.172190 9.25250 18.78601 20.86050 0.038505 -0.226158 0.172190 8.16291 8.87248 16.23442 -0.065083 -0.117070 0.138088 3.54804 10.89442 16.23442 0.065083 0.117070 0.138088 3.57534 10.87514 12.83851 -0.030843 -0.071791 0.117621 8.13561 8.89176 12.83851 0.030843 0.071791 0.117621 4.85054 15.79435 8.50722 -0.029294 0.041020 -0.085451 6.86041 3.97254 8.50722 0.029294 -0.041020 -0.085451 6.85314 3.98784 20.53418 -0.003006 -0.021146 -0.363816 4.85781 15.77906 20.53418 0.003006 0.021146 -0.363816 3.80158 5.91029 16.54520 -0.013374 0.057080 -0.045932 7.90937 13.85660 16.54520 0.013374 -0.057080 -0.045932 7.91333 13.86270 12.52730 -0.006858 0.017395 -0.174282 3.79762 5.90420 12.52730 0.006858 -0.017395 -0.174282 4.56676 16.75027 9.70907 0.072504 0.015587 0.050828 7.14419 3.01662 9.70907 -0.072504 -0.015587 0.050828 7.19321 2.98871 19.37783 0.199791 -0.103611 0.138467 4.51774 16.77819 19.37783 -0.199791 0.103611 0.138467 3.51059 6.87255 17.74269 0.015885 0.118290 0.049596 8.20036 12.89435 17.74269 -0.015885 -0.118290 0.049596 8.22043 12.88995 11.34486 -0.024716 0.117436 0.038608 3.49052 6.87695 11.34486 0.024716 -0.117436 0.038608 8.39493 5.86492 6.48427 0.026854 0.166913 -0.068777 3.31602 13.90198 6.48427 -0.026854 -0.166913 -0.068777 9.46014 15.74917 14.53931 0.000447 0.046050 0.076904 2.25081 4.01773 14.53931 -0.000447 -0.046050 0.076904 9.77271 6.71661 6.54509 -0.389233 0.073338 0.306852 1.93825 13.05028 6.54509 0.389233 -0.073338 0.306852 10.82762 16.59165 14.55505 -0.060835 0.015121 0.236113 0.88333 3.17525 14.55505 0.060835 -0.015121 0.236113 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000000 -0.394909 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1365.9213594552 eV energy without entropy= -1365.8902929858 energy(sigma->0) = -1365.90582622 d Force = 0.4938743E+00[ 0.347E+00, 0.640E+00] d Energy = 0.4940989E+00-0.225E-03 d Force = 0.2960565E+02[ 0.296E+02, 0.296E+02] d Ewald = 0.2960451E+02 0.115E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.494099 1 .order -0.493874 -0.640353 -0.347396 (g-gl).g = 0.320E+01 g.g = 0.332E+01 gl.gl = 0.166E+01 g(Force) = 0.332E+01 g(Stress)= 0.000E+00 ortho =-0.208E-01 gamma = 1.92649 trial = 0.19498 opt step = 0.42619 (harmonic = 0.42619) maximal distance =0.11826466 next E = -1366.127110 (d E = -0.69985) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1109246E+00 (-0.5680676E+01) number of electron 1120.0000075 magnetization augmentation part 69.9835142 magnetization free energy = -0.134395658302E+04 energy without entropy= -0.134395332284E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1722270E+00 (-0.1966549E+00) number of electron 1120.0000074 magnetization augmentation part 69.8058133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7975 0.7975 free energy = -0.134412880999E+04 energy without entropy= -0.134408381058E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.3615659E-01 (-0.1768713E+00) number of electron 1120.0000075 magnetization augmentation part 70.0010564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7762 1.1008 0.4516 free energy = -0.134416496658E+04 energy without entropy= -0.134416496654E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4237341E-01 (-0.7675732E-02) number of electron 1120.0000075 magnetization augmentation part 69.9773655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9815 0.6235 0.7738 1.5470 free energy = -0.134412259317E+04 energy without entropy= -0.134412258630E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3784664E-01 (-0.4916819E-02) number of electron 1120.0000075 magnetization augmentation part 69.9617090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1259 1.9628 0.5589 0.9909 0.9909 free energy = -0.134408474653E+04 energy without entropy= -0.134408201157E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.8917885E-02 (-0.1484624E-02) number of electron 1120.0000075 magnetization augmentation part 69.9207025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0531 2.1746 0.8447 0.8447 0.8967 0.5045 free energy = -0.134407582865E+04 energy without entropy= -0.134404377701E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.9767887E-04 (-0.1345398E-02) number of electron 1120.0000075 magnetization augmentation part 69.9541933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0024 2.1763 0.9656 0.9656 0.8572 0.6188 0.4311 free energy = -0.134407573097E+04 energy without entropy= -0.134406408445E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1129512E-02 (-0.1021526E-03) number of electron 1120.0000075 magnetization augmentation part 69.9483155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0764 2.2862 1.2382 1.2382 0.7810 0.7810 0.7425 0.4675 free energy = -0.134407460146E+04 energy without entropy= -0.134405900922E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.4903718E-03 (-0.6583370E-04) number of electron 1120.0000075 magnetization augmentation part 69.9436717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0911 2.4243 1.3797 1.3797 0.9044 0.9044 0.6284 0.6284 0.4797 free energy = -0.134407411108E+04 energy without entropy= -0.134405421546E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1656485E-03 (-0.4372275E-04) number of electron 1120.0000075 magnetization augmentation part 69.9401782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0531 2.5311 1.3684 1.3684 0.9816 0.9816 0.6661 0.6661 0.4982 0.4165 free energy = -0.134407427673E+04 energy without entropy= -0.134405200839E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1387242E-03 (-0.1054868E-04) number of electron 1120.0000075 magnetization augmentation part 69.9392021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0831 2.7177 1.4115 1.4115 0.8150 0.8150 1.0140 1.0140 0.7661 0.4576 0.4083 free energy = -0.134407441546E+04 energy without entropy= -0.134405175177E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1569775E-03 (-0.5122642E-05) number of electron 1120.0000075 magnetization augmentation part 69.9417545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1617 2.7470 2.1199 1.4437 1.4437 0.8342 0.8342 0.8624 0.8624 0.7757 0.4618 0.3934 free energy = -0.134407457243E+04 energy without entropy= -0.134405323655E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2212421E-03 (-0.4778604E-05) number of electron 1120.0000075 magnetization augmentation part 69.9415149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1664 2.8847 2.0737 1.4038 1.4038 1.0864 1.0864 0.8486 0.8486 0.7548 0.7548 0.4623 0.3894 free energy = -0.134407479368E+04 energy without entropy= -0.134405344050E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1410470E-03 (-0.2096079E-05) number of electron 1120.0000075 magnetization augmentation part 69.9419295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2018 3.0537 2.4189 1.4439 1.4439 1.2180 1.2180 0.8306 0.8306 0.7812 0.7661 0.7661 0.4620 0.3902 free energy = -0.134407493472E+04 energy without entropy= -0.134405375656E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1292247E-03 (-0.1426276E-05) number of electron 1120.0000075 magnetization augmentation part 69.9414771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2504 3.2661 2.5622 1.6627 1.6627 1.2611 1.2611 0.8465 0.8465 0.8960 0.8285 0.8285 0.7310 0.4620 0.3899 free energy = -0.134407506395E+04 energy without entropy= -0.134405360424E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9879153E-04 (-0.9490174E-06) number of electron 1120.0000075 magnetization augmentation part 69.9414771 magnetization free energy = -0.134407516274E+04 energy without entropy= -0.134405369691E+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 -40.5337 2 -40.5337 3 -37.9271 4 -37.9271 5 -40.1448 6 -40.1448 7 -37.4973 8 -37.4973 9 -38.4754 10 -38.4754 11 -36.4184 12 -36.4184 13 -36.0778 14 -36.0778 15 -38.9036 16 -38.9036 17 -41.5020 18 -44.7054 19 -44.5092 20 -41.4613 21 -42.6230 22 -42.6230 23 -40.3253 24 -40.3253 25 -42.7520 26 -42.7520 27 -40.2860 28 -40.2860 29 -39.9703 30 -39.9703 31 -42.7894 32 -42.7894 33 -98.5009 34 -98.5009 35 -96.7489 36 -96.7489 37 -95.3200 38 -95.3200 39 -99.4679 40 -99.4679 41 -99.2079 42 -99.2079 43 -95.3130 44 -95.3130 45 -96.3961 46 -96.3961 47 -98.1631 48 -98.1631 49 -97.7655 50 -97.7655 51 -96.3660 52 -96.3660 53 -96.9806 54 -96.9806 55 -95.8275 56 -95.8275 57 -96.2838 58 -96.2838 59 -95.1574 60 -95.1574 61 -93.4881 62 -93.4881 63 -97.7952 64 -97.7952 65 -78.7443 66 -78.7443 67 -75.0830 68 -75.0830 69 -75.9795 70 -75.9795 71 -77.8080 72 -77.8080 73 -78.0542 74 -78.0542 75 -76.1918 76 -76.1918 77 -75.0331 78 -75.0331 79 -78.9558 80 -78.9558 81 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9.41478 -0.302572 0.049213 -0.255391 8.26805 1.51665 9.41478 0.302572 -0.049213 -0.255391 8.25206 1.55782 19.58471 0.129962 -0.132437 0.228691 3.45889 18.20907 19.58471 -0.129962 0.132437 0.228691 2.39304 8.35011 17.43585 -0.094991 0.178372 -0.029702 9.31791 11.41678 17.43585 0.094991 -0.178372 -0.029702 9.31879 11.41386 11.54483 0.047317 0.132685 -0.016669 2.39217 8.35303 11.54483 -0.047317 -0.132685 -0.016669 6.83897 16.38169 11.82329 0.056311 0.061686 0.128327 4.87198 3.38520 11.82329 -0.056311 -0.061686 0.128327 4.88518 3.39059 17.18747 0.016027 0.054020 0.024051 6.82577 16.37631 17.18747 -0.016027 -0.054020 0.024051 5.81443 6.47610 19.80811 -0.066692 0.298775 0.498703 5.89652 13.29080 19.80811 0.066692 -0.298775 0.498703 5.93689 13.27236 9.14147 0.052330 -0.247828 0.023981 5.77407 6.49454 9.14147 -0.052330 0.247828 0.023981 1.88720 16.36787 9.15614 0.010131 0.348867 0.053745 9.82375 3.39903 9.15614 -0.010131 -0.348867 0.053745 9.77382 3.40564 19.80083 0.084935 0.038769 0.165479 1.93713 16.36126 19.80083 -0.084935 -0.038769 0.165479 0.84037 6.47982 17.18393 -0.023941 0.558248 0.045786 10.87059 13.28708 17.18393 0.023941 -0.558248 0.045786 10.86312 13.27769 11.79560 -0.058127 0.101321 0.000146 0.84783 6.48920 11.79560 0.058127 -0.101321 0.000146 3.95337 18.85970 6.39499 -0.108901 -0.044652 -0.222204 7.75758 0.90720 6.39499 0.108901 0.044652 -0.222204 2.92821 8.97760 14.47385 0.046589 0.010985 -0.226798 8.78274 10.78930 14.47385 -0.046589 -0.010985 -0.226798 7.74995 9.17215 6.39261 -0.046545 -0.079691 -0.340985 3.96100 10.59475 6.39261 0.046545 0.079691 -0.340985 8.81366 19.05549 14.48237 0.034588 -0.030615 -0.199015 2.89729 0.71140 14.48237 -0.034588 0.030615 -0.199015 7.84415 15.54438 9.23944 0.005528 -0.147538 0.100906 3.86680 4.22251 9.23944 -0.005528 0.147538 0.100906 3.82297 4.20326 19.79955 -0.242251 0.363009 -0.004264 7.88798 15.56364 19.79955 0.242251 -0.363009 -0.004264 6.79832 5.64319 17.26487 -0.085297 0.020898 0.025461 4.91263 14.12371 17.26487 0.085297 -0.020898 0.025461 4.90463 14.09549 11.76860 -0.098524 0.003925 0.183395 6.80632 5.67141 11.76860 0.098524 -0.003925 0.183395 3.75674 19.07350 12.31037 -0.036812 -0.082632 0.134437 7.95421 0.69339 12.31037 0.036812 0.082632 0.134437 7.96201 0.68103 16.68118 -0.033623 -0.051624 -0.007055 3.74894 19.08586 16.68118 0.033623 0.051624 -0.007055 2.72274 9.19197 20.33876 -0.094789 0.014748 0.371884 8.98821 10.57493 20.33876 0.094789 -0.014748 0.371884 9.01613 10.56125 8.65248 -0.023948 -0.028919 0.053170 2.69482 9.20565 8.65248 0.023948 0.028919 0.053170 8.49479 19.22221 8.70180 -0.154689 -0.073803 -0.001490 3.21616 0.54469 8.70180 0.154689 0.073803 -0.001490 3.22811 0.57754 20.37401 -0.792622 -0.378279 0.053054 8.48284 19.18936 20.37401 0.792622 0.378279 0.053054 7.42863 9.33695 16.69613 0.018547 0.090358 -0.017638 4.28232 10.42994 16.69613 -0.018547 -0.090358 -0.017638 4.27230 10.45595 12.27801 0.023989 0.138283 0.155482 7.43865 9.31095 12.27801 -0.023989 -0.138283 0.155482 4.94576 15.86866 9.48572 0.053108 -0.099096 0.024156 6.76519 3.89824 9.48572 -0.053108 0.099096 0.024156 6.76417 3.86581 19.57281 -0.017256 -0.219545 -0.228678 4.94678 15.90108 19.57281 0.017256 0.219545 -0.228678 3.88445 5.98665 17.51727 -0.031529 -0.015924 0.013628 7.82650 13.78025 17.51727 0.031529 0.015924 0.013628 7.81666 13.77272 11.52936 0.032904 -0.078069 0.070062 3.89429 5.99418 11.52936 -0.032904 0.078069 0.070062 8.79282 6.78993 6.49182 -0.108847 0.014250 -0.049920 2.91813 12.97696 6.49182 0.108847 -0.014250 -0.049920 9.84970 16.66179 14.48155 0.053840 -0.037151 -0.262356 1.86126 3.10510 14.48155 -0.053840 0.037151 -0.262356 4.07905 17.87436 6.50733 -0.106795 0.185060 -0.085711 7.63190 1.89254 6.50733 0.106795 -0.185060 -0.085711 3.02197 8.00131 14.54937 -0.027012 0.030145 0.079947 8.68898 11.76559 14.54937 0.027012 -0.030145 0.079947 4.85141 19.23610 6.51533 -0.287663 0.058073 0.053856 6.85955 0.53080 6.51533 0.287663 -0.058073 0.053856 3.82780 9.33714 14.56544 -0.046031 0.016966 0.299335 7.88315 10.42976 14.56544 0.046031 -0.016966 0.299335 8.06583 8.19869 6.50202 -0.030309 0.320701 -0.154188 3.64512 11.56820 6.50202 0.030309 -0.320701 -0.154188 9.11520 18.10275 14.54478 -0.023445 0.036544 0.042041 2.59576 1.66415 14.54478 0.023445 -0.036544 0.042041 8.56345 9.70536 6.52850 -0.332204 -0.129126 0.153936 3.14750 10.06154 6.52850 0.332204 0.129126 0.153936 9.63595 19.56919 14.56290 -0.034303 -0.006549 0.270991 2.07500 0.19771 14.56290 0.034303 0.006549 0.270991 8.51950 14.86817 8.96246 -0.062328 0.085347 0.007291 3.19145 4.89873 8.96246 0.062328 -0.085347 0.007291 3.17233 4.94576 20.14374 0.040999 -0.105969 -0.027176 8.53862 14.82114 20.14374 -0.040999 0.105969 -0.027176 7.48001 4.97285 16.97794 0.042679 -0.062277 -0.065783 4.23094 14.79405 16.97794 -0.042679 0.062277 -0.065783 4.24096 14.79670 12.07748 0.054853 -0.063396 -0.059974 7.46999 4.97019 12.07748 -0.054853 0.063396 -0.059974 7.68693 16.10497 8.43118 0.030267 0.029192 -0.062996 4.02403 3.66193 8.43118 -0.030267 -0.029192 -0.062996 4.03095 3.69888 20.59780 0.090482 -0.090408 0.083631 7.68000 16.06801 20.59780 -0.090482 0.090408 0.083631 6.62569 6.21484 16.48593 0.013288 0.022740 0.023833 5.08526 13.55206 16.48593 -0.013288 -0.022740 0.023833 5.08221 13.55668 12.60441 -0.033528 0.028324 -0.045591 6.62874 6.21022 12.60441 0.033528 -0.028324 -0.045591 3.25070 18.22275 12.32546 -0.046878 -0.108394 0.005831 8.46025 1.54414 12.32546 0.046878 0.108394 0.005831 8.46574 1.52780 16.76715 -0.013391 -0.074029 -0.000516 3.24521 18.23909 16.76715 0.013391 0.074029 -0.000516 2.20092 8.35681 20.36332 -0.096718 -0.207268 0.049506 9.51003 11.41008 20.36332 0.096718 0.207268 0.049506 9.52069 11.41008 8.73917 -0.063199 -0.171992 -0.035302 2.19027 8.35682 8.73917 0.063199 0.171992 -0.035302 4.58917 18.83986 12.79356 -0.041849 0.090230 0.113686 7.12179 0.92704 12.79356 0.041849 -0.090230 0.113686 7.09989 0.95026 16.27834 0.048245 0.072711 0.134834 4.61106 18.81664 16.27834 -0.048245 -0.072711 0.134834 3.53893 8.95570 20.85058 0.145635 -0.002164 0.239186 8.17202 10.81119 20.85058 -0.145635 0.002164 0.239186 8.15345 10.83419 8.25639 0.096270 0.101465 0.123781 3.55750 8.93271 8.25639 -0.096270 -0.101465 0.123781 7.71732 18.62386 8.69427 0.097421 0.161299 0.055909 3.99363 1.14304 8.69427 -0.097421 -0.161299 0.055909 4.01487 1.13565 20.33923 0.063252 0.334684 0.055372 7.69608 18.63124 20.33923 -0.063252 -0.334684 0.055372 6.65198 8.74409 16.75732 0.167844 0.052744 0.112056 5.05897 11.02281 16.75732 -0.167844 -0.052744 0.112056 5.04983 11.03091 12.37270 0.211198 0.090748 0.098733 6.66112 8.73599 12.37270 -0.211198 -0.090748 0.098733 9.19172 18.74805 8.20058 0.003179 -0.100164 0.007858 2.51923 1.01884 8.20058 -0.003179 0.100164 0.007858 2.44543 0.98056 20.86440 0.423151 0.055553 -0.095901 9.26552 18.78634 20.86440 -0.423151 -0.055553 -0.095901 8.16596 8.86855 16.23707 -0.160566 -0.082831 0.174694 3.54499 10.89835 16.23707 0.160566 0.082831 0.174694 3.57854 10.87265 12.84085 -0.067841 -0.056955 0.137235 8.13241 8.89425 12.84085 0.067841 0.056955 0.137235 4.84938 15.79571 8.50471 -0.022755 0.043176 0.004403 6.86157 3.97118 8.50471 0.022755 -0.043176 0.004403 6.85239 3.98964 20.52807 0.050675 0.026182 0.151616 4.85856 15.77726 20.52807 -0.050675 -0.026182 0.151616 3.80167 5.91160 16.54452 -0.012784 0.058301 0.009753 7.90929 13.85529 16.54452 0.012784 -0.058301 0.009753 7.91352 13.86316 12.52591 0.015778 0.020072 -0.007385 3.79743 5.90374 12.52591 -0.015778 -0.020072 -0.007385 4.57041 16.74926 9.71234 0.065680 -0.015949 0.027984 7.14054 3.01764 9.71234 -0.065680 0.015949 0.027984 7.20319 2.98176 19.38260 0.051999 0.165865 0.199761 4.50777 16.78514 19.38260 -0.051999 -0.165865 0.199761 3.51343 6.87383 17.74718 0.030333 0.006693 -0.000871 8.19752 12.89307 17.74718 -0.030333 -0.006693 -0.000871 8.22154 12.89090 11.34795 0.021023 0.016839 0.016190 3.48941 6.87599 11.34795 -0.021023 -0.016839 0.016190 8.39317 5.86751 6.48039 0.050476 0.147529 -0.058042 3.31779 13.89939 6.48039 -0.050476 -0.147529 -0.058042 9.46014 15.74986 14.54236 -0.000938 0.046011 0.074947 2.25082 4.01703 14.54236 0.000938 -0.046011 0.074947 9.76759 6.71940 6.55703 -0.085790 0.024583 0.321736 1.94336 13.04749 6.55703 0.085790 -0.024583 0.321736 10.82679 16.59189 14.56276 -0.042359 0.014510 0.239980 0.88416 3.17500 14.56276 0.042359 -0.014510 0.239980 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000001 -0.215704 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.1294648198 eV energy without entropy= -1366.1079989950 energy(sigma->0) = -1366.11873191 d Force = 0.2048430E+00[-0.226E-02, 0.412E+00] d Energy = 0.2081054E+00-0.326E-02 d Force = 0.3503279E+02[ 0.350E+02, 0.351E+02] d Ewald = 0.3503125E+02 0.154E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2988907E+00 (-0.3369052E+01) number of electron 1120.0000080 magnetization augmentation part 70.0457850 magnetization free energy = -0.134437395465E+04 energy without entropy= -0.134437121768E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.9141984E-01 (-0.1004631E+00) number of electron 1120.0000080 magnetization augmentation part 69.8992856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8137 0.8137 free energy = -0.134446537449E+04 energy without entropy= -0.134442578540E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.2777562E-01 (-0.9041432E-01) number of electron 1120.0000080 magnetization augmentation part 70.0425608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8415 1.1756 0.5074 free energy = -0.134449315011E+04 energy without entropy= -0.134449314939E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3270634E-01 (-0.5868999E-02) number of electron 1120.0000080 magnetization augmentation part 70.0337995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1215 0.6043 0.8942 1.8659 free energy = -0.134446044378E+04 energy without entropy= -0.134446042566E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2637918E-01 (-0.5392633E-02) number of electron 1120.0000080 magnetization augmentation part 70.0138144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1765 2.0992 0.6278 0.9895 0.9895 free energy = -0.134443406459E+04 energy without entropy= -0.134442442194E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.5073125E-04 (-0.1294612E-02) number of electron 1120.0000080 magnetization augmentation part 69.9938173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0726 2.1352 0.9062 0.5603 0.8807 0.8807 free energy = -0.134443401386E+04 energy without entropy= -0.134440834829E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.4118979E-03 (-0.4114864E-03) number of electron 1120.0000080 magnetization augmentation part 70.0223808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0303 2.0986 1.0521 1.0521 0.7582 0.7582 0.4625 free energy = -0.134443442576E+04 energy without entropy= -0.134442765938E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.1374279E-02 (-0.7263251E-04) number of electron 1120.0000080 magnetization augmentation part 70.0169567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1315 2.2783 1.3117 1.3117 0.9082 0.9082 0.7146 0.4875 free energy = -0.134443305148E+04 energy without entropy= -0.134442233896E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.4931357E-03 (-0.2816026E-04) number of electron 1120.0000080 magnetization augmentation part 70.0034117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1619 2.2397 1.5647 1.5647 1.1416 0.7482 0.7482 0.5202 0.7681 free energy = -0.134443255835E+04 energy without entropy= -0.134441300932E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.4771606E-04 (-0.2752072E-04) number of electron 1120.0000080 magnetization augmentation part 70.0034117 magnetization free energy = -0.134443251063E+04 energy without entropy= -0.134441766106E+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 -40.5275 2 -40.5275 3 -37.9152 4 -37.9152 5 -40.1232 6 -40.1232 7 -37.4949 8 -37.4949 9 -38.4488 10 -38.4488 11 -36.4200 12 -36.4200 13 -36.0676 14 -36.0676 15 -38.9000 16 -38.9000 17 -41.5044 18 -44.7787 19 -44.6035 20 -41.4655 21 -42.6262 22 -42.6262 23 -40.3356 24 -40.3356 25 -42.7187 26 -42.7187 27 -40.3013 28 -40.3013 29 -39.9280 30 -39.9280 31 -42.7885 32 -42.7885 33 -98.4877 34 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-40.0804 194 -40.0804 195 -41.3185 196 -41.3185 197 -42.2503 198 -42.2503 199 -40.6977 200 -40.6977 201 -40.6399 202 -40.6399 203 -41.2755 204 -41.2755 205 -41.4775 206 -41.4775 207 -39.9338 208 -39.9338 209 -38.7668 210 -38.7668 211 -42.5304 212 -42.5304 213 -41.7045 214 -41.7045 215 -40.2149 216 -40.2149 217 -38.6683 218 -38.6683 219 -42.9288 220 -42.9288 221 -42.9602 222 -42.9602 223 -40.5417 224 -40.5417 225 -40.4902 226 -40.4902 227 -42.4240 228 -42.4240 229 -43.0150 230 -43.0150 231 -39.5395 232 -39.5395 233 -40.3780 234 -40.3780 235 -42.0696 236 -42.0696 237 -42.4228 238 -42.4228 239 -40.8716 240 -40.8716 241 -40.5674 242 -40.5674 243 -41.4788 244 -41.4788 245 -42.3293 246 -42.3293 247 -39.5557 248 -39.5557 249 -39.8980 250 -39.8980 251 -41.8608 252 -41.8608 253 -42.7314 254 -42.7314 255 -41.0329 256 -41.0329 257 -43.4349 258 -43.4349 259 -41.1590 260 -41.1590 E-fermi : -0.9085 XC(G=0): -5.1023 alpha+bet : -4.2727 Fermi energy: -0.9085399148 k-point 1 : 0.0000 0.0000 0.0000 band 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5.00635 8.45462 18.64581 -0.141830 0.039270 0.114923 6.70460 11.31227 18.64581 0.141830 -0.039270 0.114923 6.73739 11.27595 10.31488 0.061815 -0.066666 -0.191294 4.97356 8.49095 10.31488 -0.061815 0.066666 -0.191294 8.27378 18.30674 11.57230 0.014085 -0.037258 -0.047939 3.43717 1.46016 11.57230 -0.014085 0.037258 -0.047939 3.43727 1.44938 17.43078 0.012815 -0.009629 -0.039459 8.27368 18.31751 17.43078 -0.012815 0.009629 -0.039459 7.21760 8.39417 19.59992 0.270118 0.200323 0.069516 4.49335 11.37272 19.59992 -0.270118 -0.200323 0.069516 4.49153 11.32846 9.38800 0.208850 -0.067315 -0.248071 7.21943 8.43844 9.38800 -0.208850 0.067315 -0.248071 6.32959 18.37534 13.06724 0.065940 0.019115 -0.024975 5.38136 1.39156 13.06724 -0.065940 -0.019115 -0.024975 5.37737 1.40532 15.93995 0.131535 0.144135 0.091058 6.33358 18.36158 15.93995 -0.131535 -0.144135 0.091058 5.27803 8.49806 21.11336 0.034784 -0.359806 -0.683359 6.43292 11.26884 21.11336 -0.034784 0.359806 -0.683359 6.43652 11.30768 7.88132 0.275242 0.443042 0.146576 5.27443 8.45922 7.88132 -0.275242 -0.443042 0.146576 11.09625 18.35963 7.89296 -0.438052 -0.627446 0.387594 0.61470 1.40727 7.89296 0.438052 0.627446 0.387594 0.63200 1.35540 21.10336 -0.078087 0.301591 -0.628116 11.07895 18.41150 21.10336 0.078087 -0.301591 -0.628116 10.04218 8.50400 15.94246 -0.174224 -0.065647 0.003571 1.66877 11.26290 15.94246 0.174224 0.065647 0.003571 1.66665 11.23575 13.04955 -0.095069 0.028593 -0.104154 10.04430 8.53115 13.04955 0.095069 -0.028593 -0.104154 3.43977 18.25185 9.40880 -0.217784 0.032058 -0.257915 8.27118 1.51504 9.40880 0.217784 -0.032058 -0.257915 8.25545 1.55894 19.58688 -0.070440 -0.162191 0.195875 3.45550 18.20796 19.58688 0.070440 0.162191 0.195875 2.39247 8.35185 17.43229 -0.113059 0.098404 -0.052048 9.31848 11.41505 17.43229 0.113059 -0.098404 -0.052048 9.31953 11.41586 11.54180 0.035909 0.113207 -0.015337 2.39142 8.35104 11.54180 -0.035909 -0.113207 -0.015337 6.83997 16.38339 11.82284 0.027735 0.022340 0.132772 4.87099 3.38351 11.82284 -0.027735 -0.022340 0.132772 4.88634 3.39165 17.18643 -0.006340 0.024861 0.066541 6.82461 16.37525 17.18643 0.006340 -0.024861 0.066541 5.81604 6.48207 19.80993 -0.068890 -0.010852 0.462445 5.89492 13.28482 19.80993 0.068890 0.010852 0.462445 5.93812 13.27000 9.13893 0.013810 0.021131 0.071737 5.77283 6.49690 9.13893 -0.013810 -0.021131 0.071737 1.88632 16.37076 9.15374 0.028616 -0.071369 0.114810 9.82463 3.39614 9.15374 -0.028616 0.071369 0.114810 9.77213 3.40488 19.79842 0.078215 0.190899 0.163903 1.93882 16.36202 19.79842 -0.078215 -0.190899 0.163903 0.83956 6.48328 17.18139 -0.028852 0.153600 0.038402 10.87140 13.28362 17.18139 0.028852 -0.153600 0.038402 10.86197 13.27846 11.79246 -0.025739 0.074766 0.023326 0.84898 6.48843 11.79246 0.025739 -0.074766 0.023326 3.95151 18.85650 6.38294 -0.291593 0.176579 -0.214300 7.75944 0.91040 6.38294 0.291593 -0.176579 -0.214300 2.92900 8.97771 14.46596 0.032203 -0.000042 -0.222341 8.78195 10.78919 14.46596 -0.032203 0.000042 -0.222341 7.75012 9.16943 6.37866 -0.206176 0.089781 -0.297202 3.96083 10.59747 6.37866 0.206176 -0.089781 -0.297202 8.81443 19.05504 14.47564 0.005716 0.009830 -0.160956 2.89652 0.71186 14.47564 -0.005716 -0.009830 -0.160956 7.84211 15.54340 9.24035 0.015593 -0.111508 0.013333 3.86884 4.22349 9.24035 -0.015593 0.111508 0.013333 3.81625 4.20576 19.80253 -0.112216 0.322437 -0.232303 7.89470 15.56114 19.80253 0.112216 -0.322437 -0.232303 6.79614 5.64196 17.26583 0.025875 -0.035483 -0.093940 4.91482 14.12493 17.26583 -0.025875 0.035483 -0.093940 4.90236 14.09440 11.77195 -0.006648 0.016831 -0.043396 6.80859 5.67250 11.77195 0.006648 -0.016831 -0.043396 3.75642 19.07107 12.30970 -0.032030 -0.038789 0.123845 7.95454 0.69582 12.30970 0.032030 0.038789 0.123845 7.96220 0.67952 16.67850 -0.013446 -0.026870 0.018707 3.74875 19.08738 16.67850 0.013446 0.026870 0.018707 2.72295 9.19053 20.34183 -0.007654 0.002977 0.397979 8.98800 10.57636 20.34183 0.007654 -0.002977 0.397979 9.01518 10.55969 8.65027 0.049784 -0.060476 0.080458 2.69578 9.20721 8.65027 -0.049784 0.060476 0.080458 8.49460 19.22235 8.70027 -0.111770 0.004708 -0.004696 3.21635 0.54455 8.70027 0.111770 -0.004708 -0.004696 3.22282 0.57456 20.37571 -0.416450 -0.201426 0.012502 8.48814 19.19234 20.37571 0.416450 0.201426 0.012502 7.42808 9.33959 16.69235 0.010492 0.097316 -0.010313 4.28287 10.42731 16.69235 -0.010492 -0.097316 -0.010313 4.27281 10.45988 12.27735 0.033675 0.111617 0.106426 7.43814 9.30702 12.27735 -0.033675 -0.111617 0.106426 4.94662 15.86648 9.48589 0.019094 -0.051162 -0.014716 6.76434 3.90042 9.48589 -0.019094 0.051162 -0.014716 6.76335 3.86212 19.57251 -0.037207 -0.198699 -0.208544 4.94760 15.90477 19.57251 0.037207 0.198699 -0.208544 3.88358 5.98544 17.51776 -0.057140 0.021456 -0.005185 7.82737 13.78146 17.51776 0.057140 -0.021456 -0.005185 7.81753 13.77074 11.53159 -0.044457 0.026511 -0.051312 3.89343 5.99616 11.53159 0.044457 -0.026511 -0.051312 8.79268 6.79032 6.49055 -0.216199 0.103598 -0.056069 2.91827 12.97657 6.49055 0.216199 -0.103598 -0.056069 9.85062 16.66109 14.47396 0.028137 -0.022958 -0.253744 1.86033 3.10581 14.47396 -0.028137 0.022958 -0.253744 4.07718 17.87886 6.50661 -0.078389 -0.057397 -0.066672 7.63377 1.88803 6.50661 0.078389 0.057397 -0.066672 3.02149 8.00193 14.55234 -0.028563 0.041365 0.071128 8.68946 11.76496 14.55234 0.028563 -0.041365 0.071128 4.84298 19.23785 6.51734 -0.183735 0.093924 0.065047 6.86797 0.52904 6.51734 0.183735 -0.093924 0.065047 3.82683 9.33738 14.57285 -0.038885 0.023741 0.308139 7.88413 10.42952 14.57285 0.038885 -0.023741 0.308139 8.06529 8.20305 6.49998 0.008441 0.151817 -0.154261 3.64566 11.56385 6.49998 -0.008441 -0.151817 -0.154261 9.11484 18.10331 14.54684 -0.015535 0.011693 0.028225 2.59611 1.66358 14.54684 0.015535 -0.011693 0.028225 8.55652 9.70492 6.53305 -0.265555 -0.088030 0.164983 3.15443 10.06197 6.53305 0.265555 0.088030 0.164983 9.63517 19.56900 14.56968 -0.030786 -0.004247 0.272136 2.07578 0.19790 14.56968 0.030786 0.004247 0.272136 8.51891 14.86944 8.96276 -0.060956 0.081351 0.016894 3.19204 4.89745 8.96276 0.060956 -0.081351 0.016894 3.17282 4.94648 20.14640 -0.061653 -0.008994 0.030847 8.53814 14.82042 20.14640 0.061653 0.008994 0.030847 7.48202 4.97124 16.97617 -0.058813 0.028638 -0.018416 4.22893 14.79566 16.97617 0.058813 -0.028638 -0.018416 4.24245 14.79555 12.07669 -0.027589 0.013281 -0.009709 7.46850 4.97134 12.07669 0.027589 -0.013281 -0.009709 7.68785 16.10616 8.42967 0.040058 -0.018918 0.017590 4.02311 3.66074 8.42967 -0.040058 0.018918 0.017590 4.03186 3.70149 20.59460 0.116962 -0.176849 0.236965 7.67910 16.06541 20.59460 -0.116962 0.176849 0.236965 6.62553 6.21629 16.48667 0.017820 -0.012843 0.078333 5.08542 13.55061 16.48667 -0.017820 0.012843 0.078333 5.08150 13.55776 12.60413 -0.017352 -0.048388 0.076968 6.62945 6.20914 12.60413 0.017352 0.048388 0.076968 3.25027 18.22115 12.32710 -0.052603 -0.130372 -0.002609 8.46069 1.54575 12.32710 0.052603 0.130372 -0.002609 8.46609 1.52610 16.76881 -0.012339 -0.090210 -0.010691 3.24486 18.24080 16.76881 0.012339 0.090210 -0.010691 2.20034 8.35563 20.36630 -0.075047 -0.194926 0.045409 9.51061 11.41126 20.36630 0.075047 0.194926 0.045409 9.52060 11.40722 8.74034 -0.045650 -0.160941 -0.040670 2.19035 8.35968 8.74034 0.045650 0.160941 -0.040670 4.58743 18.84225 12.79619 -0.041598 0.079291 0.120680 7.12352 0.92465 12.79619 0.041598 -0.079291 0.120680 7.09922 0.95241 16.28026 0.036115 0.072265 0.129897 4.61174 18.81448 16.28026 -0.036115 -0.072265 0.129897 3.54012 8.95682 20.85745 0.032072 0.010991 0.160863 8.17083 10.81008 20.85745 -0.032072 -0.010991 0.160863 8.15419 10.83649 8.25909 0.013505 0.132549 0.097500 3.55676 8.93041 8.25909 -0.013505 -0.132549 0.097500 7.71824 18.62587 8.69580 0.019357 0.106290 0.054322 3.99271 1.14103 8.69580 -0.019357 -0.106290 0.054322 4.01436 1.13761 20.33767 -0.210898 0.129733 0.063857 7.69659 18.62929 20.33767 0.210898 -0.129733 0.063857 6.65373 8.74537 16.76262 0.138528 0.042159 0.110498 5.05723 11.02153 16.76262 -0.138528 -0.042159 0.110498 5.05217 11.03186 12.37665 0.194894 0.092170 0.101289 6.65879 8.73504 12.37665 -0.194894 -0.092170 0.101289 9.19016 18.74553 8.20152 0.019319 -0.125421 0.008982 2.52079 1.02137 8.20152 -0.019319 0.125421 0.008982 2.44434 0.98105 20.86509 0.352190 0.084208 -0.063067 9.26662 18.78584 20.86509 -0.352190 -0.084208 -0.063067 8.16550 8.86576 16.24033 -0.134643 -0.087835 0.165754 3.54546 10.90113 16.24033 0.134643 0.087835 0.165754 3.57923 10.87083 12.84352 -0.062094 -0.039674 0.146920 8.13173 8.89607 12.84352 0.062094 0.039674 0.146920 4.84858 15.79684 8.50360 -0.015917 0.039125 0.054616 6.86237 3.97005 8.50360 0.015917 -0.039125 0.054616 6.85263 3.99077 20.52701 0.053616 0.033355 0.157055 4.85832 15.77612 20.52701 -0.053616 -0.033355 0.157055 3.80156 5.91288 16.54433 -0.007268 0.058033 0.033361 7.90939 13.85401 16.54433 0.007268 -0.058033 0.033361 7.91379 13.86361 12.52518 0.028830 0.018370 0.094059 3.79716 5.90329 12.52518 -0.028830 -0.018370 0.094059 4.57287 16.74860 9.71418 0.077261 -0.053183 0.020354 7.13809 3.01830 9.71418 -0.077261 0.053183 0.020354 7.20840 2.98048 19.38713 0.053827 0.141196 0.179480 4.50255 16.78642 19.38713 -0.053827 -0.141196 0.179480 3.51509 6.87449 17.74924 0.047436 -0.020076 -0.012203 8.19586 12.89240 17.74924 -0.047436 0.020076 -0.012203 8.22229 12.89154 11.34956 0.056777 -0.069093 0.004217 3.48866 6.87535 11.34956 -0.056777 0.069093 0.004217 8.39294 5.87042 6.47791 0.035081 0.081938 -0.052536 3.31802 13.89648 6.47791 -0.035081 -0.081938 -0.052536 9.46012 15.75072 14.54464 -0.005257 0.034974 0.072054 2.25083 4.01618 14.54464 0.005257 -0.034974 0.072054 9.76423 6.72098 6.56629 0.037258 0.002174 0.332151 1.94673 13.04592 6.56629 -0.037258 -0.002174 0.332151 10.82592 16.59218 14.56912 -0.010382 0.012290 0.240653 0.88504 3.17472 14.56912 0.010382 -0.012290 0.240653 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000002 -0.285205 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.4646378191 eV energy without entropy= -1366.4497882468 energy(sigma->0) = -1366.45721303 d Force = 0.3351866E+00[ 0.252E+00, 0.418E+00] d Energy = 0.3351730E+00 0.136E-04 d Force =-0.4872714E+02[-0.490E+02,-0.485E+02] d Ewald =-0.4872648E+02-0.654E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.335173 1 .order -0.335187 -0.418419 -0.251954 (g-gl).g = 0.147E+01 g.g = 0.174E+01 gl.gl = 0.332E+01 g(Force) = 0.174E+01 g(Stress)= 0.000E+00 ortho =-0.980E-02 gamma = 0.44267 trial = 0.24122 opt step = 0.60633 (harmonic = 0.60633) maximal distance =0.05748414 next E = -1366.655326 (d E = -0.52586) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6854278E-01 (-0.7731322E+01) number of electron 1120.0000025 magnetization augmentation part 70.1425417 magnetization free energy = -0.134450110112E+04 energy without entropy= -0.134450042984E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1736235E+00 (-0.2251678E+00) number of electron 1120.0000025 magnetization augmentation part 70.0717104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0680 1.0680 free energy = -0.134467472458E+04 energy without entropy= -0.134465445229E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1891584E-01 (-0.8527781E-02) number of electron 1120.0000025 magnetization augmentation part 70.1158672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3013 0.9941 1.6085 free energy = -0.134465580873E+04 energy without entropy= -0.134465545813E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.7229434E-02 (-0.5310347E-02) number of electron 1120.0000025 magnetization augmentation part 70.0833684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2161 2.0592 1.0089 0.5802 free energy = -0.134464857930E+04 energy without entropy= -0.134462515712E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3306633E-03 (-0.1646220E-02) number of electron 1120.0000025 magnetization augmentation part 70.1227426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2359 2.3775 1.0460 1.0460 0.4742 free energy = -0.134464824864E+04 energy without entropy= -0.134464676648E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2801380E-02 (-0.3507285E-03) number of electron 1120.0000025 magnetization augmentation part 70.1116649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2373 2.4125 1.1853 1.1853 0.9204 0.4829 free energy = -0.134464544726E+04 energy without entropy= -0.134463895196E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1898147E-03 (-0.1370339E-03) number of electron 1120.0000025 magnetization augmentation part 70.1046638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2178 2.4130 1.3052 1.3052 0.8917 0.8917 0.4999 free energy = -0.134464525744E+04 energy without entropy= -0.134463440290E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.8340212E-05 (-0.4182191E-04) number of electron 1120.0000025 magnetization augmentation part 70.1046638 magnetization free energy = -0.134464526578E+04 energy without entropy= -0.134463594919E+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 -40.5033 2 -40.5033 3 -37.8985 4 -37.8985 5 -40.0810 6 -40.0810 7 -37.4960 8 -37.4960 9 -38.4050 10 -38.4050 11 -36.4215 12 -36.4215 13 -36.0672 14 -36.0672 15 -38.8871 16 -38.8871 17 -41.5063 18 -44.8631 19 -44.7426 20 -41.4803 21 -42.6263 22 -42.6263 23 -40.3707 24 -40.3707 25 -42.6643 26 -42.6643 27 -40.3167 28 -40.3167 29 -39.8995 30 -39.8995 31 -42.7812 32 -42.7812 33 -98.4645 34 -98.4645 35 -96.7599 36 -96.7599 37 -95.2856 38 -95.2856 39 -99.4354 40 -99.4354 41 -99.0833 42 -99.0833 43 -95.2342 44 -95.2342 45 -96.3514 46 -96.3514 47 -98.1478 48 -98.1478 49 -97.7385 50 -97.7385 51 -96.3478 52 -96.3478 53 -97.0060 54 -97.0060 55 -95.8051 56 -95.8051 57 -96.2114 58 -96.2114 59 -95.1998 60 -95.1998 61 -93.4318 62 -93.4318 63 -97.7910 64 -97.7910 65 -78.4632 66 -78.4632 67 -74.9930 68 -74.9930 69 -75.7651 70 -75.7651 71 -77.7897 72 -77.7897 73 -78.0244 74 -78.0244 75 -76.2429 76 -76.2429 77 -74.9378 78 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-0.262313 4.91812 14.12679 17.26727 -0.181361 0.106224 -0.262313 4.89893 14.09275 11.77702 0.144286 0.020932 -0.377022 6.81202 5.67415 11.77702 -0.144286 -0.020932 -0.377022 3.75593 19.06740 12.30868 -0.010981 0.032290 0.106077 7.95503 0.69950 12.30868 0.010981 -0.032290 0.106077 7.96248 0.67723 16.67444 0.000567 0.003624 0.046841 3.74847 19.08967 16.67444 -0.000567 -0.003624 0.046841 2.72326 9.18836 20.34647 0.152236 0.005496 0.450858 8.98769 10.57854 20.34647 -0.152236 -0.005496 0.450858 9.01373 10.55733 8.64692 0.166093 -0.111125 0.115251 2.69722 9.20957 8.64692 -0.166093 0.111125 0.115251 8.49433 19.22257 8.69797 -0.044412 0.124847 -0.005132 3.21662 0.54433 8.69797 0.044412 -0.124847 -0.005132 3.21480 0.57005 20.37829 0.102762 0.046846 -0.062175 8.49615 19.19685 20.37829 -0.102762 -0.046846 -0.062175 7.42725 9.34358 16.68664 -0.017542 0.115927 0.014907 4.28370 10.42331 16.68664 0.017542 -0.115927 0.014907 4.27358 10.46583 12.27636 0.033270 0.054064 0.052006 7.43737 9.30107 12.27636 -0.033270 -0.054064 0.052006 4.94791 15.86318 9.48616 -0.031355 0.015825 -0.073403 6.76304 3.90371 9.48616 0.031355 -0.015825 -0.073403 6.76211 3.85654 19.57206 -0.064803 -0.132365 -0.169881 4.94884 15.91036 19.57206 0.064803 0.132365 -0.169881 3.88227 5.98361 17.51849 -0.093140 0.074986 -0.030539 7.82868 13.78329 17.51849 0.093140 -0.074986 -0.030539 7.81883 13.76775 11.53497 -0.155229 0.189019 -0.243470 3.89212 5.99915 11.53497 0.155229 -0.189019 -0.243470 8.79247 6.79091 6.48863 -0.364171 0.231434 -0.078783 2.91848 12.97599 6.48863 0.364171 -0.231434 -0.078783 9.85202 16.66003 14.46247 0.002034 -0.029447 -0.227955 1.85893 3.10687 14.46247 -0.002034 0.029447 -0.227955 4.07436 17.88569 6.50552 -0.035150 -0.436589 -0.026993 7.63659 1.88121 6.50552 0.035150 0.436589 -0.026993 3.02077 8.00288 14.55684 -0.033193 0.065029 0.053511 8.69018 11.76402 14.55684 0.033193 -0.065029 0.053511 4.83024 19.24051 6.52037 -0.044295 0.143911 0.081921 6.88071 0.52638 6.52037 0.044295 -0.143911 0.081921 3.82536 9.33774 14.58407 -0.048831 0.027330 0.313505 7.88559 10.42916 14.58407 0.048831 -0.027330 0.313505 8.06448 8.20965 6.49689 0.063511 -0.104528 -0.149298 3.64648 11.55725 6.49689 -0.063511 0.104528 -0.149298 9.11430 18.10416 14.54996 -0.006749 -0.021546 0.006280 2.59665 1.66273 14.54996 0.006749 0.021546 0.006280 8.54603 9.70426 6.53995 -0.178662 -0.031441 0.174644 3.16492 10.06263 6.53995 0.178662 0.031441 0.174644 9.63400 19.56872 14.57995 -0.040081 -0.008686 0.270268 2.07695 0.19818 14.57995 0.040081 0.008686 0.270268 8.51803 14.87137 8.96320 -0.058194 0.074163 0.029960 3.19292 4.89552 8.96320 0.058194 -0.074163 0.029960 3.17355 4.94756 20.15041 -0.227859 0.149575 0.124831 8.53740 14.81934 20.15041 0.227859 -0.149575 0.124831 7.48508 4.96880 16.97349 -0.204794 0.155974 0.049774 4.22587 14.79810 16.97349 0.204794 -0.155974 0.049774 4.24470 14.79381 12.07549 -0.155441 0.134549 0.065830 7.46625 4.97308 12.07549 0.155441 -0.134549 0.065830 7.68924 16.10795 8.42739 0.053209 -0.090146 0.135574 4.02171 3.65895 8.42739 -0.053209 0.090146 0.135574 4.03322 3.70544 20.58976 0.161849 -0.310727 0.465946 7.67773 16.06146 20.58976 -0.161849 0.310727 0.465946 6.62530 6.21849 16.48780 0.023892 -0.067672 0.157027 5.08565 13.54841 16.48780 -0.023892 0.067672 0.157027 5.08043 13.55940 12.60371 0.009446 -0.165151 0.262444 6.63052 6.20750 12.60371 -0.009446 0.165151 0.262444 3.24961 18.21871 12.32960 -0.061155 -0.163149 -0.015633 8.46134 1.54818 12.32960 0.061155 0.163149 -0.015633 8.46662 1.52351 16.77133 -0.011246 -0.117332 -0.026064 3.24433 18.24339 16.77133 0.011246 0.117332 -0.026064 2.19946 8.35385 20.37081 -0.046300 -0.190874 0.040450 9.51150 11.41305 20.37081 0.046300 0.190874 0.040450 9.52047 11.40290 8.74212 -0.019966 -0.146718 -0.050672 2.19048 8.36400 8.74212 0.019966 0.146718 -0.050672 4.58481 18.84587 12.80016 -0.042963 0.063254 0.129710 7.12614 0.92103 12.80016 0.042963 -0.063254 0.129710 7.09820 0.95568 16.28316 0.021035 0.071033 0.123160 4.61275 18.81122 16.28316 -0.021035 -0.071033 0.123160 3.54191 8.95850 20.86786 -0.160216 0.032628 0.040997 8.16904 10.80840 20.86786 0.160216 -0.032628 0.040997 8.15532 10.83998 8.26318 -0.111351 0.181111 0.055649 3.55563 8.92692 8.26318 0.111351 -0.181111 0.055649 7.71964 18.62891 8.69811 -0.100440 0.021741 0.051860 3.99131 1.13799 8.69811 0.100440 -0.021741 0.051860 4.01359 1.14057 20.33531 -0.599719 -0.164140 0.078716 7.69736 18.62633 20.33531 0.599719 0.164140 0.078716 6.65636 8.74731 16.77066 0.100688 0.030095 0.101383 5.05459 11.01959 16.77066 -0.100688 -0.030095 0.101383 5.05570 11.03329 12.38264 0.167804 0.092228 0.101765 6.65525 8.73361 12.38264 -0.167804 -0.092228 0.101765 9.18780 18.74170 8.20294 0.042817 -0.163318 0.009398 2.52315 1.02520 8.20294 -0.042817 0.163318 0.009398 2.44268 0.98180 20.86613 0.244120 0.128235 -0.013191 9.26827 18.78509 20.86613 -0.244120 -0.128235 -0.013191 8.16480 8.86155 16.24526 -0.096108 -0.093359 0.153769 3.54616 10.90534 16.24526 0.096108 0.093359 0.153769 3.58027 10.86808 12.84757 -0.051752 -0.015438 0.157994 8.13069 8.89881 12.84757 0.051752 0.015438 0.157994 4.84737 15.79855 8.50193 -0.005605 0.032327 0.128120 6.86358 3.96834 8.50193 0.005605 -0.032327 0.128120 6.85300 3.99249 20.52540 0.058976 0.039904 0.162422 4.85796 15.77440 20.52540 -0.058976 -0.039904 0.162422 3.80139 5.91483 16.54403 0.001044 0.056352 0.065372 7.90956 13.85207 16.54403 -0.001044 -0.056352 0.065372 7.91421 13.86428 12.52409 0.048243 0.016546 0.246408 3.79675 5.90262 12.52409 -0.048243 -0.016546 0.246408 4.57658 16.74761 9.71696 0.095630 -0.109966 0.007184 7.13438 3.01929 9.71696 -0.095630 0.109966 0.007184 7.21629 2.97855 19.39398 0.060303 0.100248 0.148062 4.49467 16.78835 19.39398 -0.060303 -0.100248 0.148062 3.51761 6.87550 17.75236 0.068611 -0.065760 -0.032499 8.19334 12.89139 17.75236 -0.068611 0.065760 -0.032499 8.22344 12.89251 11.35201 0.112494 -0.202315 -0.016859 3.48752 6.87439 11.35201 -0.112494 0.202315 -0.016859 8.39259 5.87482 6.47417 0.010908 -0.016629 -0.046137 3.31836 13.89207 6.47417 -0.010908 0.016629 -0.046137 9.46010 15.75201 14.54810 -0.010379 0.027299 0.065649 2.25085 4.01488 14.54810 0.010379 -0.027299 0.065649 9.75914 6.72336 6.58031 0.220168 -0.030595 0.348810 1.95181 13.04354 6.58031 -0.220168 0.030595 0.348810 10.82459 16.59260 14.57874 0.022489 0.011644 0.238625 0.88636 3.17429 14.57874 -0.022489 -0.011644 0.238625 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000002 -0.163685 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.6417035647 eV energy without entropy= -1366.6323869702 energy(sigma->0) = -1366.63704527 d Force = 0.1753227E+00[-0.307E-01, 0.381E+00] d Energy = 0.1770657E+00-0.174E-02 d Force =-0.7481543E+02[-0.755E+02,-0.742E+02] d Ewald =-0.7481281E+02-0.262E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2417496E+00 (-0.3972848E+01) number of electron 1120.0000009 magnetization augmentation part 70.1143655 magnetization free energy = -0.134488700704E+04 energy without entropy= -0.134488536359E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.8424180E-01 (-0.1122380E+00) number of electron 1120.0000009 magnetization augmentation part 70.1040967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8670 0.8670 free energy = -0.134497124883E+04 energy without entropy= -0.134496574386E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.8039328E-02 (-0.3542166E-02) number of electron 1120.0000009 magnetization augmentation part 70.1075867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1535 1.1535 1.1535 free energy = -0.134496320951E+04 energy without entropy= -0.134496003845E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3283122E-02 (-0.1574298E-02) number of electron 1120.0000009 magnetization augmentation part 70.1049146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2514 1.8383 0.9579 0.9579 free energy = -0.134495992638E+04 energy without entropy= -0.134495612199E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4739164E-03 (-0.2982354E-03) number of electron 1120.0000009 magnetization augmentation part 70.1066968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2842 2.2487 1.0171 1.0171 0.8537 free energy = -0.134495945247E+04 energy without entropy= -0.134495604144E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.6248476E-05 (-0.7392035E-04) number of electron 1120.0000009 magnetization augmentation part 70.1066968 magnetization free energy = -0.134495945872E+04 energy without entropy= -0.134495617652E+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 -40.4651 2 -40.4651 3 -37.9143 4 -37.9143 5 -40.0109 6 -40.0109 7 -37.5073 8 -37.5073 9 -38.4036 10 -38.4036 11 -36.4350 12 -36.4350 13 -36.0958 14 -36.0958 15 -38.8859 16 -38.8859 17 -41.5295 18 -44.8718 19 -44.6816 20 -41.5045 21 -42.6238 22 -42.6238 23 -40.4130 24 -40.4130 25 -42.6894 26 -42.6894 27 -40.3322 28 -40.3322 29 -39.9839 30 -39.9839 31 -42.8168 32 -42.8168 33 -98.4690 34 -98.4690 35 -96.7854 36 -96.7854 37 -95.3252 38 -95.3252 39 -99.4505 40 -99.4505 41 -99.0621 42 -99.0621 43 -95.2156 44 -95.2156 45 -96.3884 46 -96.3884 47 -98.1658 48 -98.1658 49 -97.7197 50 -97.7197 51 -96.3722 52 -96.3722 53 -96.9886 54 -96.9886 55 -95.8399 56 -95.8399 57 -96.2216 58 -96.2216 59 -95.2343 60 -95.2343 61 -93.4141 62 -93.4141 63 -97.7878 64 -97.7878 65 -78.5235 66 -78.5235 67 -75.0080 68 -75.0080 69 -75.8398 70 -75.8398 71 -77.8177 72 -77.8177 73 -78.0394 74 -78.0394 75 -76.2510 76 -76.2510 77 -75.0489 78 -75.0489 79 -78.8669 80 -78.8669 81 -77.9975 82 -77.9975 83 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19.79428 -0.013772 -0.465684 0.057891 0.83731 6.48613 17.17545 0.020693 -0.342205 0.097351 10.87364 13.28077 17.17545 -0.020693 0.342205 0.097351 10.85931 13.28081 11.78543 0.035101 0.010833 0.057637 0.85164 6.48609 11.78543 -0.035101 -0.010833 0.057637 3.94114 18.85503 6.35083 -0.347519 0.302102 -0.095952 7.76981 0.91187 6.35083 0.347519 -0.302102 -0.095952 2.93140 8.97778 14.44417 0.062936 0.003925 -0.165286 8.77955 10.78912 14.44417 -0.062936 -0.003925 -0.165286 7.74548 9.16659 6.34089 -0.369537 0.322044 -0.170573 3.96547 10.60031 6.34089 0.369537 -0.322044 -0.170573 8.81632 19.05467 14.45767 0.007433 0.044599 -0.083721 2.89463 0.71223 14.45767 -0.007433 -0.044599 -0.083721 7.83732 15.54035 9.24116 -0.012896 -0.026986 -0.094499 3.87363 4.22654 9.24116 0.012896 0.026986 -0.094499 3.80057 4.21468 19.80318 0.290372 -0.126878 -0.152102 7.91038 15.55222 19.80318 -0.290372 0.126878 -0.152102 6.79283 5.63769 17.26515 0.128059 -0.097019 -0.170338 4.91813 14.12921 17.26515 -0.128059 0.097019 -0.170338 4.89841 14.09193 11.77588 0.131664 0.001384 -0.297394 6.81254 5.67496 11.77588 -0.131664 -0.001384 -0.297394 3.75549 19.06542 12.30926 -0.061373 0.015424 0.052378 7.95546 0.70148 12.30926 0.061373 -0.015424 0.052378 7.96267 0.67581 16.67239 -0.006884 -0.027611 0.066102 3.74828 19.09109 16.67239 0.006884 0.027611 0.066102 2.72523 9.18704 20.35468 -0.034412 -0.003592 0.242929 8.98572 10.57986 20.35468 0.034412 0.003592 0.242929 9.01474 10.55453 8.64611 0.051557 -0.133351 0.076523 2.69621 9.21237 8.64611 -0.051557 0.133351 0.076523 8.49363 19.22415 8.69643 0.009635 0.111367 -0.031192 3.21732 0.54274 8.69643 -0.009635 -0.111367 -0.031192 3.21087 0.56771 20.37922 0.149028 0.017940 -0.094620 8.50008 19.19919 20.37922 -0.149028 -0.017940 -0.094620 7.42652 9.34748 16.68316 -0.025429 0.118390 0.049572 4.28443 10.41942 16.68316 0.025429 -0.118390 0.049572 4.27446 10.47026 12.27633 0.057141 0.068364 0.004752 7.43649 9.29664 12.27633 -0.057141 -0.068364 0.004752 4.94838 15.86126 9.48548 -0.036885 0.042937 -0.037332 6.76257 3.90564 9.48548 0.036885 -0.042937 -0.037332 6.76056 3.85143 19.56979 -0.078152 0.016451 0.076374 4.95039 15.91546 19.56979 0.078152 -0.016451 0.076374 3.88035 5.98331 17.51861 -0.052370 0.050470 -0.013526 7.83061 13.78359 17.51861 0.052370 -0.050470 -0.013526 7.81786 13.76803 11.53430 -0.096762 0.087293 -0.184618 3.89309 5.99886 11.53430 0.096762 -0.087293 -0.184618 8.78811 6.79398 6.48649 -0.101146 0.256843 -0.059971 2.92284 12.97292 6.48649 0.101146 -0.256843 -0.059971 9.85294 16.65901 14.45247 0.037070 -0.026779 -0.232798 1.85802 3.10789 14.45247 -0.037070 0.026779 -0.232798 4.07215 17.88498 6.50452 -0.102862 -0.188892 -0.082471 7.63881 1.88192 6.50452 0.102862 0.188892 -0.082471 3.01992 8.00424 14.56033 -0.037076 0.053524 0.040057 8.69103 11.76266 14.56033 0.037076 -0.053524 0.040057 4.82157 19.24388 6.52326 -0.113990 0.140246 0.060123 6.88938 0.52301 6.52326 0.113990 -0.140246 0.060123 3.82385 9.33829 14.59489 -0.077414 0.020896 0.307807 7.88710 10.42861 14.59489 0.077414 -0.020896 0.307807 8.06469 8.21265 6.49318 0.006558 -0.104849 -0.181817 3.64626 11.55424 6.49318 -0.006558 0.104849 -0.181817 9.11388 18.10446 14.55202 -0.015569 -0.005557 -0.013207 2.59708 1.66244 14.55202 0.015569 0.005557 -0.013207 8.53725 9.70348 6.54638 -0.198188 -0.003314 0.159733 3.17370 10.06342 6.54638 0.198188 0.003314 0.159733 9.63278 19.56844 14.58966 -0.044888 -0.006107 0.272758 2.07817 0.19846 14.58966 0.044888 0.006107 0.272758 8.51679 14.87347 8.96383 -0.002005 0.021053 0.013466 3.19417 4.89343 8.96383 0.002005 -0.021053 0.013466 3.17137 4.94999 20.15443 -0.274492 0.207571 0.131614 8.53958 14.81691 20.15443 0.274492 -0.207571 0.131614 7.48465 4.96905 16.97235 -0.148575 0.110741 0.021897 4.22630 14.79785 16.97235 0.148575 -0.110741 0.021897 4.24434 14.79426 12.07549 -0.130406 0.112782 0.046278 7.46661 4.97263 12.07549 0.130406 -0.112782 0.046278 7.69075 16.10805 8.42751 0.051016 -0.077401 0.123271 4.02021 3.65885 8.42751 -0.051016 0.077401 0.123271 4.03598 3.70435 20.59207 0.031982 -0.032263 0.029243 7.67497 16.06255 20.59207 -0.031982 0.032263 0.029243 6.62543 6.21911 16.49034 0.017446 -0.036654 0.093445 5.08553 13.54778 16.49034 -0.017446 0.036654 0.093445 5.07985 13.55852 12.60649 -0.004258 -0.118691 0.178892 6.63110 6.20837 12.60649 0.004258 0.118691 0.178892 3.24848 18.21527 12.33101 -0.009988 -0.112765 -0.013436 8.46247 1.55163 12.33101 0.009988 0.112765 -0.013436 8.46683 1.52050 16.77263 0.020513 -0.089459 -0.029595 3.24412 18.24640 16.77263 -0.020513 0.089459 -0.029595 2.19835 8.35049 20.37417 0.058172 -0.085207 0.052224 9.51260 11.41640 20.37417 -0.058172 0.085207 0.052224 9.52016 11.39843 8.74266 0.048827 -0.082413 -0.048091 2.19080 8.36847 8.74266 -0.048827 0.082413 -0.048091 4.58264 18.84891 12.80421 -0.025961 0.049435 0.135300 7.12831 0.91798 12.80421 0.025961 -0.049435 0.135300 7.09779 0.95859 16.28645 -0.004110 0.072243 0.113475 4.61316 18.80830 16.28645 0.004110 -0.072243 0.113475 3.54120 8.95996 20.87500 -0.047324 -0.029307 0.091029 8.16975 10.80694 20.87500 0.047324 0.029307 0.091029 8.15474 10.84431 8.26644 -0.074055 0.157770 0.072623 3.55621 8.92259 8.26644 0.074055 -0.157770 0.072623 7.71937 18.63111 8.70019 -0.136006 0.009151 0.050226 3.99159 1.13579 8.70019 0.136006 -0.009151 0.050226 4.00613 1.14056 20.33472 -0.522259 -0.147215 0.064809 7.70482 18.62634 20.33472 0.522259 0.147215 0.064809 6.65921 8.74889 16.77697 0.053361 0.022180 0.089134 5.05174 11.01800 16.77697 -0.053361 -0.022180 0.089134 5.05991 11.03528 12.38765 0.078710 0.050753 0.100773 6.65104 8.73162 12.38765 -0.078710 -0.050753 0.100773 9.18678 18.73736 8.20396 0.046090 -0.146627 0.029746 2.52417 1.02954 8.20396 -0.046090 0.146627 0.029746 2.44446 0.98377 20.86664 0.123068 0.146924 0.026917 9.26649 18.78313 20.86664 -0.123068 -0.146924 0.026917 8.16323 8.85778 16.25019 -0.035375 -0.097076 0.123271 3.54772 10.90912 16.25019 0.035375 0.097076 0.123271 3.58033 10.86615 12.85200 -0.014257 -0.015391 0.128871 8.13062 8.90075 12.85200 0.014257 0.015391 0.128871 4.84653 15.80002 8.50234 -0.010933 0.022670 0.076732 6.86442 3.96688 8.50234 0.010933 -0.022670 0.076732 6.85391 3.99406 20.52627 0.034673 0.022700 -0.041211 4.85704 15.77284 20.52627 -0.034673 -0.022700 -0.041211 3.80130 5.91672 16.54460 -0.006062 0.054077 0.034650 7.90965 13.85018 16.54460 0.006062 -0.054077 0.034650 7.91503 13.86490 12.52624 0.033840 0.012052 0.152259 3.79592 5.90199 12.52624 -0.033840 -0.012052 0.152259 4.58006 16.74570 9.71882 0.097914 -0.106253 0.012250 7.13089 3.02120 9.71882 -0.097914 0.106253 0.012250 7.22203 2.97847 19.40008 0.094806 -0.013624 0.100278 4.48892 16.78842 19.40008 -0.094806 0.013624 0.100278 3.52002 6.87539 17.75398 0.050940 -0.050150 -0.024818 8.19093 12.89151 17.75398 -0.050940 0.050150 -0.024818 8.22547 12.89078 11.35337 0.066837 -0.099125 -0.001240 3.48548 6.87612 11.35337 -0.066837 0.099125 -0.001240 8.39249 5.87745 6.47125 -0.023550 -0.048604 -0.042779 3.31846 13.88945 6.47125 0.023550 0.048604 -0.042779 9.45997 15.75316 14.55107 -0.015756 0.021200 0.062331 2.25099 4.01374 14.55107 0.015756 -0.021200 0.062331 9.75844 6.72453 6.59332 0.005207 -0.007556 0.330449 1.95251 13.04237 6.59332 -0.005207 0.007556 0.330449 10.82401 16.59301 14.58766 -0.001073 0.014812 0.237195 0.88695 3.17389 14.58766 0.001073 -0.014812 0.237195 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000002 -0.180455 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1366.9391509100 eV energy without entropy= -1366.9358687134 energy(sigma->0) = -1366.93750981 d Force = 0.2975728E+00[ 0.226E+00, 0.369E+00] d Energy = 0.2974473E+00 0.125E-03 d Force = 0.5522505E+01[ 0.616E+01, 0.489E+01] d Ewald = 0.5521873E+01 0.632E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.297447 1 .order -0.297573 -0.369179 -0.225967 (g-gl).g = 0.169E+01 g.g = 0.162E+01 gl.gl = 0.174E+01 g(Force) = 0.162E+01 g(Stress)= 0.000E+00 ortho =-0.841E-01 gamma = 0.96980 trial = 0.24072 opt step = 0.62054 (harmonic = 0.62054) maximal distance =0.05326465 next E = -1367.117548 (d E = -0.47584) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2373448E-01 (-0.9887475E+01) number of electron 1120.0000071 magnetization augmentation part 70.1056759 magnetization free energy = -0.134498318695E+04 energy without entropy= -0.134498315235E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2087149E+00 (-0.2789936E+00) number of electron 1120.0000071 magnetization augmentation part 70.1037544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8774 0.8774 free energy = -0.134519190187E+04 energy without entropy= -0.134519189103E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2140161E-01 (-0.8527019E-02) number of electron 1120.0000070 magnetization augmentation part 70.0971924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1798 1.1798 1.1798 free energy = -0.134517050026E+04 energy without entropy= -0.134517049924E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1011304E-01 (-0.4079149E-02) number of electron 1120.0000070 magnetization augmentation part 70.0941300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2574 1.8331 0.9695 0.9695 free energy = -0.134516038723E+04 energy without entropy= -0.134516038720E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.2212101E-02 (-0.8977285E-03) number of electron 1120.0000070 magnetization augmentation part 70.0947417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 2.2612 1.0163 1.0163 0.8669 free energy = -0.134515817513E+04 energy without entropy= -0.134515817512E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.5323772E-03 (-0.2215754E-03) number of electron 1120.0000070 magnetization augmentation part 70.0959635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 2.4424 1.1230 1.1230 0.9247 0.9247 free energy = -0.134515764275E+04 energy without entropy= -0.134515764275E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2027368E-03 (-0.3805760E-04) number of electron 1120.0000070 magnetization augmentation part 70.0963275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 2.6238 1.7484 1.0978 0.8504 0.9778 0.9778 free energy = -0.134515744001E+04 energy without entropy= -0.134515744001E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.2627440E-04 (-0.1823404E-04) number of electron 1120.0000070 magnetization augmentation part 70.0963275 magnetization free energy = -0.134515746629E+04 energy without entropy= -0.134515746629E+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 -40.3164 2 -40.3164 3 -37.9711 4 -37.9711 5 -39.8280 6 -39.8280 7 -37.5522 8 -37.5522 9 -38.3922 10 -38.3922 11 -36.5315 12 -36.5315 13 -36.2315 14 -36.2315 15 -38.8420 16 -38.8420 17 -41.6041 18 -44.7387 19 -44.5231 20 -41.5730 21 -42.5932 22 -42.5932 23 -40.5561 24 -40.5561 25 -42.7173 26 -42.7173 27 -40.4426 28 -40.4426 29 -40.2023 30 -40.2023 31 -42.8354 32 -42.8354 33 -98.4744 34 -98.4744 35 -96.8902 36 -96.8902 37 -95.4689 38 -95.4689 39 -99.4109 40 -99.4109 41 -98.9991 42 -98.9991 43 -95.3042 44 -95.3042 45 -96.5147 46 -96.5147 47 -98.1767 48 -98.1767 49 -97.6216 50 -97.6216 51 -96.4345 52 -96.4345 53 -96.8987 54 -96.8987 55 -95.9182 56 -95.9182 57 -96.2451 58 -96.2451 59 -95.3425 60 -95.3425 61 -93.5136 62 -93.5136 63 -97.7133 64 -97.7133 65 -78.5932 66 -78.5932 67 -75.1392 68 -75.1392 69 -76.0351 70 -76.0351 71 -77.8320 72 -77.8320 73 -78.0525 74 -78.0525 75 -76.3348 76 -76.3348 77 -75.3027 78 -75.3027 79 -78.8819 80 -78.8819 81 -78.0223 82 -78.0223 83 -76.3495 84 -76.3495 85 -75.2566 86 -75.2566 87 -78.9383 88 -78.9383 89 -77.9956 90 -77.9956 91 -76.7430 92 -76.7430 93 -74.5717 94 -74.5717 95 -79.3935 96 -79.3935 97 -78.9341 98 -78.9341 99 -74.6622 100 -74.6622 101 -76.3837 102 -76.3837 103 -77.7620 104 -77.7620 105 -78.7226 106 -78.7226 107 -75.2836 108 -75.2836 109 -76.1655 110 -76.1655 111 -77.9321 112 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6.43779 11.28782 21.07326 -0.012856 -0.156799 0.021914 6.45718 11.35709 7.89001 0.260695 0.003508 -0.403124 5.25378 8.40981 7.89001 -0.260695 -0.003508 -0.403124 11.06159 18.28478 7.92042 -0.210499 0.586919 -0.708089 0.64936 1.48212 7.92042 0.210499 -0.586919 -0.708089 0.63391 1.37627 21.05429 0.251239 -0.105134 0.545037 11.07704 18.39063 21.05429 -0.251239 0.105134 0.545037 10.02899 8.48879 15.93923 -0.096172 0.012413 -0.029647 1.68196 11.27811 15.93923 0.096172 -0.012413 -0.029647 1.66026 11.23291 13.03507 0.002397 0.001138 -0.004485 10.05069 8.53398 13.03507 -0.002397 -0.001138 -0.004485 3.42409 18.25865 9.37630 0.449884 0.119532 0.083826 8.28686 1.50824 9.37630 -0.449884 -0.119532 0.083826 8.25758 1.55713 19.59963 -0.415534 -0.032327 -0.034223 3.45337 18.20977 19.59963 0.415534 0.032327 -0.034223 2.38622 8.35835 17.41519 0.239424 0.099694 0.041692 9.32473 11.40855 17.41519 -0.239424 -0.099694 0.041692 9.32346 11.42638 11.52923 -0.131478 0.021515 -0.079448 2.38750 8.34051 11.52923 0.131478 -0.021515 -0.079448 6.84362 16.38902 11.82531 -0.058369 0.002125 0.105403 4.86734 3.37788 11.82531 0.058369 -0.002125 0.105403 4.88984 3.39556 17.18630 -0.090770 0.172756 0.216950 6.82112 16.37134 17.18630 0.090770 -0.172756 0.216950 5.81990 6.49249 19.82980 0.104444 -0.534522 -0.071688 5.89105 13.27440 19.82980 -0.104444 0.534522 -0.071688 5.94160 13.27417 9.13334 -0.180015 0.662648 0.452211 5.76935 6.49272 9.13334 0.180015 -0.662648 0.452211 1.88511 16.35940 9.15071 0.233633 -0.709838 0.759501 9.82584 3.40750 9.15071 -0.233633 0.709838 0.759501 9.76691 3.41543 19.79349 -0.046292 0.503614 -0.076740 1.94404 16.35147 19.79349 0.046292 -0.503614 -0.076740 0.83571 6.48238 17.17213 0.083783 -0.102730 0.214177 10.87524 13.28451 17.17213 -0.083783 0.102730 0.214177 10.85787 13.28268 11.78184 0.056568 -0.016546 0.067227 0.85308 6.48422 11.78184 -0.056568 0.016546 0.067227 3.92922 18.86036 6.32893 -0.100370 -0.070904 0.086580 7.78173 0.90654 6.32893 0.100370 0.070904 0.086580 2.93330 8.97763 14.42862 0.136425 0.033759 -0.090320 8.77766 10.78927 14.42862 -0.136425 -0.033759 -0.090320 7.73776 9.16859 6.31460 -0.220720 0.271606 -0.012593 3.97319 10.59831 6.31460 0.220720 -0.271606 -0.012593 8.81746 19.05517 14.44538 0.048975 0.027796 -0.038582 2.89349 0.71173 14.44538 -0.048975 -0.027796 -0.038582 7.83464 15.53788 9.24029 -0.067696 0.039096 -0.033778 3.87631 4.22902 9.24029 0.067696 -0.039096 -0.033778 3.79187 4.22278 19.79707 0.609326 -0.670896 0.499715 7.91908 15.54411 19.79707 -0.609326 0.670896 0.499715 6.79282 5.63387 17.26181 0.031394 -0.055873 -0.014099 4.91814 14.13303 17.26181 -0.031394 0.055873 -0.014099 4.89759 14.09065 11.77409 0.120239 -0.026549 -0.162095 6.81336 5.67625 11.77409 -0.120239 0.026549 -0.162095 3.75479 19.06230 12.31017 -0.149706 -0.004224 -0.033083 7.95616 0.70459 12.31017 0.149706 0.004224 -0.033083 7.96297 0.67356 16.66916 -0.009031 -0.065108 0.096738 3.74798 19.09333 16.66916 0.009031 0.065108 0.096738 2.72834 9.18494 20.36762 -0.302705 -0.010644 -0.050110 8.98261 10.58195 20.36762 0.302705 0.010644 -0.050110 9.01633 10.55012 8.64484 -0.126696 -0.166144 0.028348 2.69462 9.21678 8.64484 0.126696 0.166144 0.028348 8.49254 19.22666 8.69401 0.101668 0.088126 -0.058627 3.21841 0.54024 8.69401 -0.101668 -0.088126 -0.058627 3.20467 0.56402 20.38069 0.220642 -0.031329 -0.139145 8.50628 19.20288 20.38069 -0.220642 0.031329 -0.139145 7.42536 9.35363 16.67766 -0.054379 0.093865 0.096098 4.28559 10.41326 16.67766 0.054379 -0.093865 0.096098 4.27585 10.47726 12.27629 0.097858 0.089012 -0.022202 7.43510 9.28964 12.27629 -0.097858 -0.089012 -0.022202 4.94911 15.85822 9.48440 -0.040472 0.078078 0.042078 6.76184 3.90868 9.48440 0.040472 -0.078078 0.042078 6.75812 3.84337 19.56623 -0.099198 0.227120 0.468191 4.95283 15.92352 19.56623 0.099198 -0.227120 0.468191 3.87731 5.98283 17.51880 0.007726 0.015261 0.028561 7.83364 13.78406 17.51880 -0.007726 -0.015261 0.028561 7.81633 13.76848 11.53324 -0.006580 -0.066821 -0.071083 3.89462 5.99842 11.53324 0.006580 0.066821 -0.071083 8.78122 6.79881 6.48310 0.312778 0.273915 0.005126 2.92973 12.96809 6.48310 -0.312778 -0.273915 0.005126 9.85438 16.65740 14.43670 0.124336 -0.012263 -0.200860 1.85657 3.10950 14.43670 -0.124336 0.012263 -0.200860 4.06865 17.88386 6.50293 -0.211299 0.177315 -0.183674 7.64230 1.88304 6.50293 0.211299 -0.177315 -0.183674 3.01859 8.00638 14.56585 -0.047464 0.049752 0.009012 8.69237 11.76052 14.56585 0.047464 -0.049752 0.009012 4.80790 19.24920 6.52782 -0.243642 0.125945 0.010676 6.90305 0.51769 6.52782 0.243642 -0.125945 0.010676 3.82147 9.33916 14.61195 -0.157555 -0.000715 0.276492 7.88948 10.42774 14.61195 0.157555 0.000715 0.276492 8.06503 8.21739 6.48732 -0.094996 -0.082366 -0.245593 3.64592 11.54950 6.48732 0.094996 0.082366 -0.245593 9.11321 18.10492 14.55527 -0.032004 0.022139 -0.052129 2.59774 1.66198 14.55527 0.032004 -0.022139 -0.052129 8.52340 9.70223 6.55654 -0.252222 0.025097 0.109654 3.18756 10.06466 6.55654 0.252222 -0.025097 0.109654 9.63086 19.56799 14.60498 -0.077003 -0.016114 0.263034 2.08009 0.19890 14.60498 0.077003 0.016114 0.263034 8.51483 14.87678 8.96482 0.094773 -0.071821 -0.017722 3.19613 4.89012 8.96482 -0.094773 0.071821 -0.017722 3.16793 4.95382 20.16077 -0.330808 0.283034 0.136726 8.54302 14.81307 20.16077 0.330808 -0.283034 0.136726 7.48398 4.96945 16.97056 -0.056532 0.036100 -0.025951 4.22697 14.79745 16.97056 0.056532 -0.036100 -0.025951 4.24377 14.79498 12.07549 -0.086537 0.072161 0.011640 7.46718 4.97192 12.07549 0.086537 -0.072161 0.011640 7.69313 16.10821 8.42769 0.047287 -0.055620 0.097515 4.01783 3.65869 8.42769 -0.047287 0.055620 0.097515 4.04033 3.70264 20.59572 -0.163907 0.366559 -0.589399 7.67063 16.06426 20.59572 0.163907 -0.366559 -0.589399 6.62563 6.22009 16.49435 0.006630 0.016847 -0.017421 5.08533 13.54681 16.49435 -0.006630 -0.016847 -0.017421 5.07894 13.55715 12.61087 -0.026998 -0.041310 0.035322 6.63201 6.20975 12.61087 0.026998 0.041310 0.035322 3.24670 18.20982 12.33324 0.068832 -0.037033 -0.011660 8.46425 1.55707 12.33324 -0.068832 0.037033 -0.011660 8.46716 1.51574 16.77468 0.070409 -0.042258 -0.040085 3.24379 18.25116 16.77468 -0.070409 0.042258 -0.040085 2.19661 8.34520 20.37946 0.218342 0.088382 0.076154 9.51434 11.42170 20.37946 -0.218342 -0.088382 0.076154 9.51966 11.39138 8.74353 0.157924 0.020742 -0.048804 2.19129 8.37552 8.74353 -0.157924 -0.020742 -0.048804 4.57921 18.85372 12.81059 -0.000275 0.026994 0.139955 7.13175 0.91317 12.81059 0.000275 -0.026994 0.139955 7.09715 0.96319 16.29163 -0.042526 0.072643 0.096494 4.61380 18.80371 16.29163 0.042526 -0.072643 0.096494 3.54008 8.96226 20.88625 0.139303 -0.124687 0.178853 8.17087 10.80464 20.88625 -0.139303 0.124687 0.178853 8.15384 10.85115 8.27159 -0.015025 0.117491 0.087834 3.55711 8.91575 8.27159 0.015025 -0.117491 0.087834 7.71893 18.63457 8.70348 -0.191047 -0.011318 0.041248 3.99202 1.13232 8.70348 0.191047 0.011318 0.041248 3.99436 1.14054 20.33378 -0.400637 -0.121066 0.042644 7.71659 18.62636 20.33378 0.400637 0.121066 0.042644 6.66372 8.75140 16.78693 -0.014759 0.015081 0.061761 5.04723 11.01549 16.78693 0.014759 -0.015081 0.061761 5.06655 11.03842 12.39556 -0.062424 -0.017400 0.089565 6.64441 8.72848 12.39556 0.062424 0.017400 0.089565 9.18518 18.73051 8.20557 0.051977 -0.119502 0.056639 2.52577 1.03639 8.20557 -0.051977 0.119502 0.056639 2.44726 0.98688 20.86745 -0.054784 0.174267 0.093192 9.26369 18.78002 20.86745 0.054784 -0.174267 0.093192 8.16077 8.85182 16.25799 0.055826 -0.097988 0.071573 3.55019 10.91508 16.25799 -0.055826 0.097988 0.071573 3.58043 10.86309 12.85898 0.046403 -0.016894 0.074537 8.13052 8.90380 12.85898 -0.046403 0.016894 0.074537 4.84521 15.80234 8.50300 -0.021431 0.005423 -0.014618 6.86574 3.96456 8.50300 0.021431 -0.005423 -0.014618 6.85536 3.99652 20.52762 -0.007367 -0.007372 -0.348169 4.85559 15.77037 20.52762 0.007367 0.007372 -0.348169 3.80116 5.91971 16.54549 -0.018692 0.048857 -0.026878 7.90980 13.84719 16.54549 0.018692 -0.048857 -0.026878 7.91633 13.86589 12.52965 0.007873 0.002577 -0.012189 3.79462 5.90101 12.52965 -0.007873 -0.002577 -0.012189 4.58556 16.74268 9.72175 0.102441 -0.104125 0.015353 7.12540 3.02421 9.72175 -0.102441 0.104125 0.015353 7.23109 2.97836 19.40971 0.138278 -0.179424 0.027832 4.47986 16.78854 19.40971 -0.138278 0.179424 0.027832 3.52382 6.87520 17.75653 0.024623 -0.028480 -0.015934 8.18713 12.89170 17.75653 -0.024623 0.028480 -0.015934 8.22869 12.88805 11.35553 -0.004716 0.056959 0.016437 3.48226 6.87885 11.35553 0.004716 -0.056959 0.016437 8.39234 5.88159 6.46663 -0.072075 -0.089631 -0.040383 3.31861 13.88531 6.46663 0.072075 0.089631 -0.040383 9.45975 15.75497 14.55576 -0.024067 0.021271 0.050683 2.25120 4.01193 14.55576 0.024067 -0.021271 0.050683 9.75734 6.72637 6.61384 -0.327928 0.030734 0.280473 1.95361 13.04052 6.61384 0.327928 -0.030734 0.280473 10.82308 16.59366 14.60174 -0.067858 0.024483 0.217514 0.88787 3.17324 14.60174 0.067858 -0.024483 0.217514 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000002 -0.413783 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.1081535013 eV energy without entropy= -1367.1081535013 energy(sigma->0) = -1367.10815350 d Force = 0.1680708E+00[-0.204E-01, 0.357E+00] d Energy = 0.1690026E+00-0.932E-03 d Force = 0.1131333E+02[ 0.129E+02, 0.972E+01] d Ewald = 0.1131172E+02 0.161E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2061865E+00 (-0.6590093E+01) number of electron 1120.0000037 magnetization augmentation part 69.9955709 magnetization free energy = -0.134536362650E+04 energy without entropy= -0.134536362650E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1555763E+00 (-0.1992893E+00) number of electron 1120.0000037 magnetization augmentation part 70.0442280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8739 0.8739 free energy = -0.134551920280E+04 energy without entropy= -0.134551920280E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1598477E-01 (-0.5702815E-02) number of electron 1120.0000037 magnetization augmentation part 70.0144066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4490 1.0201 1.8778 free energy = -0.134550321803E+04 energy without entropy= -0.134550321803E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5624208E-02 (-0.4739981E-02) number of electron 1120.0000037 magnetization augmentation part 69.9860262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 2.2805 0.9501 0.9501 free energy = -0.134549759382E+04 energy without entropy= -0.134549759382E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.7622565E-03 (-0.1040399E-02) number of electron 1120.0000037 magnetization augmentation part 69.9961317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3532 2.5204 1.0449 1.0449 0.8026 free energy = -0.134549683157E+04 energy without entropy= -0.134549683157E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.9105656E-04 (-0.1988856E-03) number of electron 1120.0000037 magnetization augmentation part 69.9996986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3390 2.6959 1.0891 1.0891 0.9105 0.9105 free energy = -0.134549674051E+04 energy without entropy= -0.134549674051E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.1563705E-05 (-0.2073076E-04) number of electron 1120.0000037 magnetization augmentation part 69.9996986 magnetization free energy = -0.134549673894E+04 energy without entropy= -0.134549673894E+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 -40.2129 2 -40.2129 3 -37.9871 4 -37.9871 5 -39.7388 6 -39.7388 7 -37.5749 8 -37.5749 9 -38.3592 10 -38.3592 11 -36.5909 12 -36.5909 13 -36.3124 14 -36.3124 15 -38.8021 16 -38.8021 17 -41.6459 18 -44.6510 19 -44.4487 20 -41.6336 21 -42.5463 22 -42.5463 23 -40.6243 24 -40.6243 25 -42.6676 26 -42.6676 27 -40.5212 28 -40.5212 29 -40.2633 30 -40.2633 31 -42.8144 32 -42.8144 33 -98.4419 34 -98.4419 35 -96.9598 36 -96.9598 37 -95.5896 38 -95.5896 39 -99.4088 40 -99.4088 41 -99.0034 42 -99.0034 43 -95.4394 44 -95.4394 45 -96.5867 46 -96.5867 47 -98.1648 48 -98.1648 49 -97.5760 50 -97.5760 51 -96.4566 52 -96.4566 53 -96.8442 54 -96.8442 55 -95.9434 56 -95.9434 57 -96.2301 58 -96.2301 59 -95.4040 60 -95.4040 61 -93.6327 62 -93.6327 63 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143 -78.0684 144 -78.0684 145 -78.0068 146 -78.0068 147 -76.7842 148 -76.7842 149 -75.3917 150 -75.3917 151 -79.1669 152 -79.1669 153 -79.2284 154 -79.2284 155 -76.7134 156 -76.7134 157 -77.1839 158 -77.1839 159 -78.5897 160 -78.5897 161 -78.8742 162 -78.8742 163 -76.9310 164 -76.9310 165 -76.9937 166 -76.9937 167 -78.2641 168 -78.2641 169 -79.3010 170 -79.3010 171 -77.6176 172 -77.6176 173 -43.0130 174 -43.0130 175 -41.2587 176 -41.2587 177 -43.6001 178 -43.6001 179 -41.5554 180 -41.5554 181 -42.5774 182 -42.5774 183 -40.5697 184 -40.5697 185 -43.8780 186 -43.8780 187 -41.4291 188 -41.4291 189 -42.5238 190 -42.5238 191 -38.7304 192 -38.7304 193 -40.4461 194 -40.4461 195 -41.1968 196 -41.1968 197 -42.1602 198 -42.1602 199 -40.7828 200 -40.7828 201 -41.0219 202 -41.0219 203 -41.0642 204 -41.0642 205 -41.3248 206 -41.3248 207 -40.2229 208 -40.2229 209 -38.7687 210 -38.7687 211 -42.5791 212 -42.5791 213 -41.6115 214 -41.6115 215 -40.4379 216 -40.4379 217 -38.7722 218 -38.7722 219 -42.8715 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0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -24.50544 -24.09022 -22.89760 -0.82538 -0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.97113 9.53208 4.12783 8.25148 0.00000 0.00000 in kB -2.31584 2.76934 1.19925 2.39729 0.00000 0.00000 external pressure = 0.55 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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21.05023 -0.103947 -0.066163 0.239833 10.02311 8.48485 15.93705 -0.065278 0.049478 -0.056145 1.68784 11.28204 15.93705 0.065278 -0.049478 -0.056145 1.65844 11.23210 13.03127 -0.016403 0.044109 -0.065810 10.05251 8.53479 13.03127 0.016403 -0.044109 -0.065810 3.42637 18.26232 9.36773 -0.015072 -0.102171 0.034592 8.28458 1.50458 9.36773 0.015072 0.102171 0.034592 8.24997 1.55517 19.60309 -0.162569 0.145628 -0.037434 3.46098 18.21173 19.60309 0.162569 -0.145628 -0.037434 2.38761 8.36150 17.41090 0.017966 0.025801 0.007426 9.32334 11.40540 17.41090 -0.017966 -0.025801 0.007426 9.32262 11.42987 11.52467 -0.109658 0.027307 -0.085100 2.38833 8.33703 11.52467 0.109658 -0.027307 -0.085100 6.84363 16.39034 11.82824 -0.079272 -0.082731 0.081940 4.86732 3.37656 11.82824 0.079272 0.082731 0.081940 4.88918 3.39916 17.19022 -0.083485 0.029529 0.216648 6.82177 16.36773 17.19022 0.083485 -0.029529 0.216648 5.82210 6.48491 19.83590 0.153547 -0.208959 -0.145759 5.88885 13.28199 19.83590 -0.153547 0.208959 -0.145759 5.93953 13.28755 9.13951 -0.194240 0.267582 0.449716 5.77142 6.47934 9.13951 0.194240 -0.267582 0.449716 1.88873 16.34194 9.16258 0.185516 -0.374202 0.732920 9.82222 3.42496 9.16258 -0.185516 0.374202 0.732920 9.76509 3.42805 19.79178 -0.101178 0.132600 -0.154874 1.94586 16.33885 19.79178 0.101178 -0.132600 -0.154874 0.83589 6.47824 17.17312 0.092818 0.057611 0.232433 10.87506 13.28866 17.17312 -0.092818 -0.057611 0.232433 10.85775 13.28371 11.78041 0.073345 0.043410 0.059722 0.85320 6.48319 11.78041 -0.073345 -0.043410 0.059722 3.91951 18.86293 6.31521 0.001172 -0.137620 0.146942 7.79144 0.90397 6.31521 -0.001172 0.137620 0.146942 2.93668 8.97804 14.41656 0.055251 -0.002739 -0.047053 8.77427 10.78886 14.41656 -0.055251 0.002739 -0.047053 7.72909 9.17411 6.29636 -0.124544 0.048287 0.111669 3.98187 10.59278 6.29636 0.124544 -0.048287 0.111669 8.81899 19.05593 14.43636 0.030536 0.007464 0.024236 2.89196 0.71097 14.43636 -0.030536 -0.007464 0.024236 7.83177 15.53678 9.23918 -0.005012 -0.048728 0.045353 3.87919 4.23012 9.23918 0.005012 0.048728 0.045353 3.79520 4.21810 19.80051 0.180685 -0.030917 0.100099 7.91575 15.54880 19.80051 -0.180685 0.030917 0.100099 6.79329 5.63039 17.25929 -0.068641 0.014777 0.090225 4.91766 14.13651 17.25929 0.068641 -0.014777 0.090225 4.89886 14.08936 11.77038 0.016487 0.008166 0.059539 6.81209 5.67754 11.77038 -0.016487 -0.008166 0.059539 3.75203 19.06010 12.31029 -0.045544 -0.015894 -0.007504 7.95892 0.70680 12.31029 0.045544 0.015894 -0.007504 7.96303 0.67103 16.66841 -0.041649 -0.039154 0.098176 3.74792 19.09587 16.66841 0.041649 0.039154 0.098176 2.72584 9.18335 20.37575 -0.086182 0.047802 -0.027920 8.98511 10.58355 20.37575 0.086182 -0.047802 -0.027920 9.01548 10.54455 8.64440 -0.126435 -0.008687 0.007652 2.69547 9.22235 8.64440 0.126435 0.008687 0.007652 8.49334 19.22972 8.69145 -0.016199 -0.060550 -0.094636 3.21761 0.53717 8.69145 0.016199 0.060550 -0.094636 3.20378 0.56101 20.37957 -0.259598 -0.176312 -0.016698 8.50717 19.20589 20.37957 0.259598 0.176312 -0.016698 7.42373 9.35929 16.67536 0.043095 -0.038410 0.035110 4.28722 10.40761 16.67536 -0.043095 0.038410 0.035110 4.27830 10.48342 12.27592 -0.020667 0.049549 -0.032383 7.43265 9.28348 12.27592 0.020667 -0.049549 -0.032383 4.94900 15.85733 9.48430 0.012393 -0.049773 0.013160 6.76196 3.90957 9.48430 -0.012393 0.049773 0.013160 6.75493 3.84131 19.57093 0.000285 -0.028087 0.062678 4.95602 15.92559 19.57093 -0.000285 0.028087 0.062678 3.87535 5.98274 17.51936 0.058033 -0.062346 0.024629 7.83560 13.78415 17.51936 -0.058033 0.062346 0.024629 7.81518 13.76776 11.53143 0.039107 -0.087282 0.069735 3.89577 5.99913 11.53143 -0.039107 0.087282 0.069735 8.78127 6.80631 6.48086 0.066573 0.039337 -0.005929 2.92968 12.96058 6.48086 -0.066573 -0.039337 -0.005929 9.85728 16.65611 14.42280 0.096808 -0.050915 -0.156903 1.85368 3.11079 14.42280 -0.096808 0.050915 -0.156903 4.06303 17.88580 6.49903 -0.243764 0.267800 -0.221299 7.64792 1.88110 6.49903 0.243764 -0.267800 -0.221299 3.01694 8.00861 14.56977 -0.047353 0.051149 -0.013906 8.69401 11.75828 14.56977 0.047353 -0.051149 -0.013906 4.79479 19.25478 6.53112 -0.300618 0.108967 -0.015015 6.91616 0.51212 6.53112 0.300618 -0.108967 -0.015015 3.81744 9.33974 14.62789 -0.101539 0.027378 0.279805 7.89352 10.42716 14.62789 0.101539 -0.027378 0.279805 8.06381 8.21939 6.47955 -0.194866 0.064968 -0.313528 3.64714 11.54751 6.47955 0.194866 -0.064968 -0.313528 9.11226 18.10558 14.55671 -0.036722 0.037525 -0.085582 2.59869 1.66132 14.55671 0.036722 -0.037525 -0.085582 8.51003 9.70176 6.56518 -0.239612 0.083428 0.085037 3.20092 10.06513 6.56518 0.239612 -0.083428 0.085037 9.62837 19.56744 14.61951 -0.070085 -0.007721 0.253952 2.08258 0.19945 14.61951 0.070085 0.007721 0.253952 8.51493 14.87795 8.96524 0.082527 -0.063347 -0.008263 3.19602 4.88895 8.96524 -0.082527 0.063347 -0.008263 3.16052 4.96078 20.16721 -0.107963 0.024734 0.001509 8.55043 14.80612 20.16721 0.107963 -0.024734 0.001509 7.48266 4.97027 16.96893 0.046206 -0.051262 -0.076691 4.22830 14.79663 16.96893 -0.046206 0.051262 -0.076691 4.24205 14.79657 12.07567 0.023985 -0.030628 -0.058287 7.46890 4.97033 12.07567 -0.023985 0.030628 -0.058287 7.69548 16.10747 8.42931 0.028059 0.014368 0.009945 4.01547 3.65943 8.42931 -0.028059 -0.014368 0.009945 4.04080 3.70706 20.58922 0.001931 0.027124 -0.068692 7.67015 16.05983 20.58922 -0.001931 -0.027124 -0.068692 6.62587 6.22102 16.49684 0.002539 0.037801 -0.064517 5.08509 13.54588 16.49684 -0.002539 -0.037801 -0.064517 5.07791 13.55557 12.61441 -0.042785 0.038486 -0.124263 6.63305 6.21133 12.61441 0.042785 -0.038486 -0.124263 3.24653 18.20552 12.33459 0.089795 -0.011959 -0.023180 8.46442 1.56138 12.33459 -0.089795 0.011959 -0.023180 8.46847 1.51183 16.77548 0.097097 -0.033340 -0.051803 3.24249 18.25507 16.77548 -0.097097 0.033340 -0.051803 2.19875 8.34291 20.38425 0.185705 0.044191 0.072081 9.51220 11.42399 20.38425 -0.185705 -0.044191 0.072081 9.52173 11.38685 8.74337 0.138709 -0.075319 -0.065201 2.18922 8.38005 8.74337 -0.138709 0.075319 -0.065201 4.57685 18.85744 12.81711 -0.092021 0.047914 0.060635 7.13411 0.90946 12.81711 0.092021 -0.047914 0.060635 7.09606 0.96746 16.29667 -0.026653 0.055036 0.091583 4.61489 18.79944 16.29667 0.026653 -0.055036 0.091583 3.54143 8.96193 20.89671 -0.030797 -0.079156 0.046844 8.16952 10.80497 20.89671 0.030797 0.079156 0.046844 8.15299 10.85764 8.27647 0.026197 0.077568 0.083003 3.55797 8.90926 8.27647 -0.026197 -0.077568 0.083003 7.71572 18.63678 8.70636 -0.058120 0.100678 0.034043 3.99523 1.13012 8.70636 0.058120 -0.100678 0.034043 3.98016 1.13868 20.33378 0.034353 0.138427 -0.004761 7.73079 18.62822 20.33378 -0.034353 -0.138427 -0.004761 6.66658 8.75335 16.79472 -0.061848 0.027401 0.060857 5.04437 11.01354 16.79472 0.061848 -0.027401 0.060857 5.07015 11.04030 12.40236 -0.054935 0.004800 0.088638 6.64080 8.72659 12.40236 0.054935 -0.004800 0.088638 9.18488 18.72398 8.20754 0.020014 -0.082820 0.080390 2.52607 1.04292 8.20754 -0.020014 0.082820 0.080390 2.44835 0.99167 20.86942 -0.010359 0.065489 0.005672 9.26260 18.77523 20.86942 0.010359 -0.065489 0.005672 8.15993 8.84623 16.26443 -0.000119 -0.014308 0.095580 3.55103 10.92066 16.26443 0.000119 0.014308 0.095580 3.58121 10.86074 12.86491 0.114282 -0.037747 0.004066 8.12974 8.90616 12.86491 -0.114282 0.037747 0.004066 4.84397 15.80401 8.50323 -0.023985 0.003899 -0.027860 6.86698 3.96288 8.50323 0.023985 -0.003899 -0.027860 6.85624 3.99810 20.52324 0.015413 0.068853 0.034131 4.85471 15.76879 20.52324 -0.015413 -0.068853 0.034131 3.80077 5.92251 16.54570 -0.020979 0.043792 -0.027557 7.91018 13.84439 16.54570 0.020979 -0.043792 -0.027557 7.91734 13.86661 12.53180 -0.016524 -0.007117 -0.158429 3.79361 5.90029 12.53180 0.016524 0.007117 -0.158429 4.59089 16.73902 9.72400 0.040041 0.050800 0.052462 7.12006 3.02787 9.72400 -0.040041 -0.050800 0.052462 7.23943 2.97554 19.41674 0.016415 -0.020474 0.040522 4.47152 16.79136 19.41674 -0.016415 0.020474 0.040522 3.52681 6.87464 17.75804 -0.003448 0.043466 0.002251 8.18415 12.89226 17.75804 0.003448 -0.043466 0.002251 8.23082 12.88704 11.35726 -0.023848 0.084267 0.009562 3.48013 6.87986 11.35726 0.023848 -0.084267 0.009562 8.39114 5.88306 6.46284 -0.008057 0.132343 -0.035888 3.31981 13.88384 6.46284 0.008057 -0.132343 -0.035888 9.45924 15.75653 14.55975 -0.011136 0.064710 0.033643 2.25171 4.01037 14.55975 0.011136 -0.064710 0.033643 9.75158 6.72811 6.63222 -0.183244 0.049670 0.281267 1.95937 13.03879 6.63222 0.183244 -0.049670 0.281267 10.82141 16.59447 14.61473 -0.057360 0.029132 0.205429 0.88954 3.17243 14.61473 0.057360 -0.029132 0.205429 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000002 -0.283325 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.4327950769 eV energy without entropy= -1367.4327950769 energy(sigma->0) = -1367.43279508 d Force = 0.3277602E+00[ 0.200E+00, 0.455E+00] d Energy = 0.3246416E+00 0.312E-02 d Force = 0.1515201E+03[ 0.152E+03, 0.151E+03] d Ewald = 0.1515212E+03-0.113E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.324642 1 .order -0.327760 -0.455134 -0.200387 (g-gl).g = 0.133E+01 g.g = 0.148E+01 gl.gl = 0.162E+01 g(Force) = 0.148E+01 g(Stress)= 0.000E+00 ortho =-0.537E-01 gamma = 0.82340 trial = 0.31668 opt step = 0.60658 (harmonic = 0.56579) maximal distance =0.04112948 next E = -1367.522119 (d E = -0.41397) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2173132E-01 (-0.5524331E+01) number of electron 1119.9999983 magnetization augmentation part 69.9059090 magnetization free energy = -0.134547500919E+04 energy without entropy= -0.134547500919E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1299731E+00 (-0.1667806E+00) number of electron 1119.9999983 magnetization augmentation part 69.9500075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8810 0.8810 free energy = -0.134560498225E+04 energy without entropy= -0.134560498225E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1319230E-01 (-0.4827593E-02) number of electron 1119.9999983 magnetization augmentation part 69.9227697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4331 1.0255 1.8406 free energy = -0.134559178995E+04 energy without entropy= -0.134559178995E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4839732E-02 (-0.3864938E-02) number of electron 1119.9999983 magnetization augmentation part 69.8972818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3791 2.2560 0.9406 0.9406 free energy = -0.134558695022E+04 energy without entropy= -0.134558695022E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.6176855E-03 (-0.8501666E-03) number of electron 1119.9999983 magnetization augmentation part 69.9060267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3399 2.4770 1.0381 1.0381 0.8065 free energy = -0.134558633254E+04 energy without entropy= -0.134558633254E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.6638917E-04 (-0.1914901E-03) number of electron 1119.9999983 magnetization augmentation part 69.9092797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3278 2.6779 1.0693 1.0693 0.9112 0.9112 free energy = -0.134558626615E+04 energy without entropy= -0.134558626615E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) :-0.1496213E-04 (-0.2014496E-04) number of electron 1119.9999983 magnetization augmentation part 69.9092797 magnetization free energy = -0.134558628111E+04 energy without entropy= -0.134558628111E+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 -40.1182 2 -40.1182 3 -38.0003 4 -38.0003 5 -39.6582 6 -39.6582 7 -37.5946 8 -37.5946 9 -38.3258 10 -38.3258 11 -36.6481 12 -36.6481 13 -36.3891 14 -36.3891 15 -38.7647 16 -38.7647 17 -41.6824 18 -44.5695 19 -44.3847 20 -41.6872 21 -42.5000 22 -42.5000 23 -40.6860 24 -40.6860 25 -42.6175 26 -42.6175 27 -40.5976 28 -40.5976 29 -40.3191 30 -40.3191 31 -42.7927 32 -42.7927 33 -98.4080 34 -98.4080 35 -97.0248 36 -97.0248 37 -95.7009 38 -95.7009 39 -99.4031 40 -99.4031 41 -99.0045 42 -99.0045 43 -95.5678 44 -95.5678 45 -96.6520 46 -96.6520 47 -98.1522 48 -98.1522 49 -97.5343 50 -97.5343 51 -96.4746 52 -96.4746 53 -96.7945 54 -96.7945 55 -95.9637 56 -95.9637 57 -96.2136 58 -96.2136 59 -95.4605 60 -95.4605 61 -93.7460 62 -93.7460 63 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143 -77.9974 144 -77.9974 145 -77.9423 146 -77.9423 147 -76.8606 148 -76.8606 149 -75.4341 150 -75.4341 151 -79.1392 152 -79.1392 153 -79.1787 154 -79.1787 155 -76.7801 156 -76.7801 157 -77.2572 158 -77.2572 159 -78.5343 160 -78.5343 161 -78.8528 162 -78.8528 163 -76.9864 164 -76.9864 165 -77.0482 166 -77.0482 167 -78.2154 168 -78.2154 169 -79.2221 170 -79.2221 171 -77.6300 172 -77.6300 173 -42.9317 174 -42.9317 175 -41.2767 176 -41.2767 177 -43.5223 178 -43.5223 179 -41.5698 180 -41.5698 181 -42.4230 182 -42.4230 183 -40.5824 184 -40.5824 185 -43.7696 186 -43.7696 187 -41.4322 188 -41.4322 189 -42.5093 190 -42.5093 191 -38.6488 192 -38.6488 193 -40.5724 194 -40.5724 195 -41.0971 196 -41.0971 197 -42.1626 198 -42.1626 199 -40.9751 200 -40.9751 201 -41.1130 202 -41.1130 203 -40.9568 204 -40.9568 205 -41.2633 206 -41.2633 207 -40.3045 208 -40.3045 209 -38.8417 210 -38.8417 211 -42.5297 212 -42.5297 213 -41.5283 214 -41.5283 215 -40.4990 216 -40.4990 217 -38.7926 218 -38.7926 219 -42.8188 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-0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -24.44032 -23.94445 -22.84514 -0.80027 -0.00000 -0.00000 ------------------------------------------------------------------------------------- Total -14.12106 3.58457 1.53421 8.80496 0.00000 0.00000 in kB -4.10257 1.04142 0.44573 2.55809 0.00000 0.00000 external pressure = -0.87 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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21.04651 0.020582 -0.210736 -0.015304 10.01774 8.48125 15.93506 -0.045807 0.076716 -0.075315 1.69322 11.28564 15.93506 0.045807 -0.076716 -0.075315 1.65678 11.23136 13.02779 -0.024777 0.096009 -0.117493 10.05417 8.53554 13.02779 0.024777 -0.096009 -0.117493 3.42845 18.26567 9.35988 -0.459421 -0.301025 -0.005676 8.28250 1.50122 9.35988 0.459421 0.301025 -0.005676 8.24300 1.55338 19.60625 0.078270 0.307581 -0.036467 3.46795 18.21352 19.60625 -0.078270 -0.307581 -0.036467 2.38888 8.36438 17.40697 -0.172435 -0.038172 -0.021312 9.32207 11.40251 17.40697 0.172435 0.038172 -0.021312 9.32186 11.43306 11.52049 -0.081020 0.036420 -0.095286 2.38909 8.33384 11.52049 0.081020 -0.036420 -0.095286 6.84364 16.39154 11.83092 -0.098016 -0.151801 0.058012 4.86731 3.37535 11.83092 0.098016 0.151801 0.058012 4.88858 3.40247 17.19381 -0.086966 -0.103682 0.215943 6.82237 16.36443 17.19381 0.086966 0.103682 0.215943 5.82412 6.47796 19.84148 0.188415 0.065423 -0.193830 5.88683 13.28894 19.84148 -0.188415 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9.23817 0.055566 -0.129723 0.104634 3.88182 4.23112 9.23817 -0.055566 0.129723 0.104634 3.79826 4.21381 19.80366 -0.190493 0.531544 -0.298175 7.91270 15.55308 19.80366 0.190493 -0.531544 -0.298175 6.79372 5.62721 17.25699 -0.159502 0.072321 0.170252 4.91723 14.13969 17.25699 0.159502 -0.072321 0.170252 4.90003 14.08818 11.76699 -0.079668 0.031227 0.252846 6.81093 5.67871 11.76699 0.079668 -0.031227 0.252846 3.74950 19.05808 12.31040 0.040346 -0.022230 0.023154 7.96145 0.70882 12.31040 -0.040346 0.022230 0.023154 7.96309 0.66871 16.66773 -0.080709 -0.017136 0.097304 3.74786 19.09819 16.66773 0.080709 0.017136 0.097304 2.72356 9.18188 20.38318 0.112970 0.092897 -0.015474 8.98739 10.58502 20.38318 -0.112970 -0.092897 -0.015474 9.01471 10.53945 8.64400 -0.130221 0.143878 -0.015482 2.69624 9.22745 8.64400 0.130221 -0.143878 -0.015482 8.49408 19.23253 8.68911 -0.112250 -0.196654 -0.129359 3.21687 0.53437 8.68911 0.112250 0.196654 -0.129359 3.20297 0.55825 20.37854 -0.716026 -0.333965 0.091529 8.50798 19.20865 20.37854 0.716026 0.333965 0.091529 7.42224 9.36447 16.67325 0.129288 -0.144708 -0.025011 4.28871 10.40243 16.67325 -0.129288 0.144708 -0.025011 4.28054 10.48906 12.27558 -0.122796 0.009894 -0.058843 7.43041 9.27784 12.27558 0.122796 -0.009894 -0.058843 4.94889 15.85651 9.48421 0.064115 -0.174149 -0.022122 6.76206 3.91038 9.48421 -0.064115 0.174149 -0.022122 6.75201 3.83942 19.57523 0.079441 -0.257632 -0.308647 4.95894 15.92747 19.57523 -0.079441 0.257632 -0.308647 3.87355 5.98266 17.51988 0.101693 -0.137466 0.001294 7.83740 13.78424 17.51988 -0.101693 0.137466 0.001294 7.81413 13.76711 11.52977 0.082055 -0.100167 0.192284 3.89683 5.99979 11.52977 -0.082055 0.100167 0.192284 8.78132 6.81318 6.47880 -0.103161 -0.180886 -0.021428 2.92963 12.95371 6.47880 0.103161 0.180886 -0.021428 9.85993 16.65493 14.41008 0.096928 -0.101623 -0.095089 1.85103 3.11197 14.41008 -0.096928 0.101623 -0.095089 4.05788 17.88758 6.49547 -0.274338 0.350664 -0.257549 7.65307 1.87932 6.49547 0.274338 -0.350664 -0.257549 3.01544 8.01066 14.57336 -0.050456 0.060838 -0.037819 8.69551 11.75624 14.57336 0.050456 -0.060838 -0.037819 4.78280 19.25989 6.53414 -0.361385 0.089168 -0.043025 6.92816 0.50701 6.53414 0.361385 -0.089168 -0.043025 3.81374 9.34028 14.64248 -0.082092 0.042526 0.276383 7.89721 10.42662 14.64248 0.082092 -0.042526 0.276383 8.06270 8.22122 6.47244 -0.284002 0.190254 -0.378681 3.64825 11.54568 6.47244 0.284002 -0.190254 -0.378681 9.11139 18.10618 14.55803 -0.042827 0.053113 -0.118702 2.59956 1.66072 14.55803 0.042827 -0.053113 -0.118702 8.49779 9.70133 6.57310 -0.251515 0.119631 0.052348 3.21316 10.06556 6.57310 0.251515 -0.119631 0.052348 9.62609 19.56694 14.63281 -0.081906 -0.010188 0.238778 2.08487 0.19996 14.63281 0.081906 0.010188 0.238778 8.51502 14.87903 8.96561 0.070611 -0.055455 0.001373 3.19593 4.88787 8.96561 -0.070611 0.055455 0.001373 3.15373 4.96715 20.17310 0.070386 -0.180295 -0.105096 8.55722 14.79975 20.17310 -0.070386 0.180295 -0.105096 7.48144 4.97103 16.96744 0.143005 -0.133014 -0.124133 4.22951 14.79587 16.96744 -0.143005 0.133014 -0.124133 4.24048 14.79802 12.07584 0.121569 -0.120293 -0.120823 7.47047 4.96888 12.07584 -0.121569 0.120293 -0.120823 7.69764 16.10679 8.43079 0.011273 0.079238 -0.069325 4.01331 3.66011 8.43079 -0.011273 -0.079238 -0.069325 4.04124 3.71111 20.58328 0.168160 -0.310460 0.455338 7.66971 16.05579 20.58328 -0.168160 0.310460 0.455338 6.62608 6.22187 16.49912 -0.000719 0.056555 -0.105951 5.08487 13.54502 16.49912 0.000719 -0.056555 -0.105951 5.07696 13.55413 12.61766 -0.055127 0.107015 -0.264678 6.63400 6.21277 12.61766 0.055127 -0.107015 -0.264678 3.24638 18.20158 12.33583 0.108557 0.011343 -0.033236 8.46458 1.56531 12.33583 -0.108557 -0.011343 -0.033236 8.46966 1.50825 16.77622 0.121641 -0.024539 -0.063224 3.24129 18.25865 16.77622 -0.121641 0.024539 -0.063224 2.20071 8.34082 20.38864 0.156577 0.004089 0.068307 9.51024 11.42608 20.38864 -0.156577 -0.004089 0.068307 9.52363 11.38271 8.74323 0.121192 -0.162129 -0.080453 2.18732 8.38419 8.74323 -0.121192 0.162129 -0.080453 4.57469 18.86084 12.82308 -0.176727 0.065812 -0.013859 7.13627 0.90606 12.82308 0.176727 -0.065812 -0.013859 7.09506 0.97136 16.30127 -0.010539 0.038015 0.087455 4.61589 18.79554 16.30127 0.010539 -0.038015 0.087455 3.54268 8.96163 20.90628 -0.182236 -0.039455 -0.069883 8.16828 10.80527 20.90628 0.182236 0.039455 -0.069883 8.15221 10.86358 8.28093 0.067609 0.038388 0.079070 3.55874 8.90332 8.28093 -0.067609 -0.038388 0.079070 7.71278 18.63880 8.70900 0.061473 0.201344 0.026398 3.99818 1.12810 8.70900 -0.061473 -0.201344 0.026398 3.96716 1.13697 20.33379 0.453154 0.398668 -0.051504 7.74379 18.62993 20.33379 -0.453154 -0.398668 -0.051504 6.66921 8.75514 16.80184 -0.102986 0.041641 0.058339 5.04174 11.01176 16.80184 0.102986 -0.041641 0.058339 5.07345 11.04203 12.40858 -0.048834 0.022818 0.087922 6.63750 8.72487 12.40858 0.048834 -0.022818 0.087922 9.18460 18.71800 8.20934 -0.010530 -0.047273 0.103025 2.52635 1.04890 8.20934 0.010530 0.047273 0.103025 2.44935 0.99606 20.87124 0.028997 -0.035986 -0.073499 9.26160 18.77084 20.87124 -0.028997 0.035986 -0.073499 8.15916 8.84112 16.27033 -0.053503 0.066862 0.116017 3.55180 10.92578 16.27033 0.053503 -0.066862 0.116017 3.58192 10.85858 12.87034 0.178398 -0.057136 -0.062295 8.12903 8.90831 12.87034 -0.178398 0.057136 -0.062295 4.84284 15.80554 8.50343 -0.026187 0.002937 -0.038571 6.86811 3.96135 8.50343 0.026187 -0.002937 -0.038571 6.85705 3.99955 20.51922 0.040745 0.145048 0.400917 4.85390 15.76735 20.51922 -0.040745 -0.145048 0.400917 3.80042 5.92507 16.54588 -0.023032 0.039188 -0.028249 7.91054 13.84182 16.54588 0.023032 -0.039188 -0.028249 7.91827 13.86726 12.53377 -0.039183 -0.015669 -0.288596 3.79268 5.89964 12.53377 0.039183 0.015669 -0.288596 4.59578 16.73567 9.72606 -0.016914 0.195907 0.088957 7.11517 3.03123 9.72606 0.016914 -0.195907 0.088957 7.24706 2.97296 19.42318 -0.095871 0.117358 0.050764 4.46389 16.79394 19.42318 0.095871 -0.117358 0.050764 3.52954 6.87412 17.75942 -0.028999 0.109924 0.018761 8.18141 12.89278 17.75942 0.028999 -0.109924 0.018761 8.23278 12.88612 11.35885 -0.042014 0.110207 0.003510 3.47817 6.88078 11.35885 0.042014 -0.110207 0.003510 8.39004 5.88441 6.45937 0.047628 0.327956 -0.032238 3.32091 13.88249 6.45937 -0.047628 -0.327956 -0.032238 9.45877 15.75796 14.56341 0.001823 0.113918 0.012797 2.25218 4.00893 14.56341 -0.001823 -0.113918 0.012797 9.74630 6.72970 6.64905 -0.068463 0.067525 0.281560 1.96465 13.03720 6.64905 0.068463 -0.067525 0.281560 10.81988 16.59522 14.62662 -0.072683 0.037602 0.185901 0.89107 3.17168 14.62662 0.072683 -0.037602 0.185901 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000001 -0.214840 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.5073457043 eV energy without entropy= -1367.5073457043 energy(sigma->0) = -1367.50734570 d Force = 0.7693230E-01[-0.296E-01, 0.183E+00] d Energy = 0.7455063E-01 0.238E-02 d Force = 0.1388815E+03[ 0.139E+03, 0.139E+03] d Ewald = 0.1388826E+03-0.116E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1653018E+00 (-0.6397145E+01) number of electron 1119.9999978 magnetization augmentation part 69.8603179 magnetization free energy = -0.134575156797E+04 energy without entropy= -0.134575156797E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1442729E+00 (-0.1734682E+00) number of electron 1119.9999978 magnetization augmentation part 69.8872211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8738 0.8738 free energy = -0.134589584091E+04 energy without entropy= -0.134589584091E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1048347E-01 (-0.4597596E-02) number of electron 1119.9999978 magnetization augmentation part 69.8683514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3719 1.0669 1.6770 free energy = -0.134588535744E+04 energy without entropy= -0.134588535744E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5191379E-02 (-0.2815493E-02) number of electron 1119.9999978 magnetization augmentation part 69.8533990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3760 2.2424 0.9427 0.9427 free energy = -0.134588016606E+04 energy without entropy= -0.134588016606E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2406918E-03 (-0.6331084E-03) number of electron 1119.9999978 magnetization augmentation part 69.8578284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3291 2.4216 1.0399 1.0399 0.8152 free energy = -0.134587992537E+04 energy without entropy= -0.134587992537E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2741703E-04 (-0.1787476E-03) number of electron 1119.9999978 magnetization augmentation part 69.8598283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3203 2.5643 1.0783 1.0783 0.9403 0.9403 free energy = -0.134587989795E+04 energy without entropy= -0.134587989795E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.2487360E-04 (-0.1577721E-04) number of electron 1119.9999978 magnetization augmentation part 69.8598283 magnetization free energy = -0.134587992283E+04 energy without entropy= -0.134587992283E+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 -40.0429 2 -40.0429 3 -38.0062 4 -38.0062 5 -39.6105 6 -39.6105 7 -37.6035 8 -37.6035 9 -38.2722 10 -38.2722 11 -36.6779 12 -36.6779 13 -36.4301 14 -36.4301 15 -38.7086 16 -38.7086 17 -41.7346 18 -44.5507 19 -44.4365 20 -41.7370 21 -42.4563 22 -42.4563 23 -40.7277 24 -40.7277 25 -42.6272 26 -42.6272 27 -40.6527 28 -40.6527 29 -40.3545 30 -40.3545 31 -42.7784 32 -42.7784 33 -98.3891 34 -98.3891 35 -97.0882 36 -97.0882 37 -95.7301 38 -95.7301 39 -99.3914 40 -99.3914 41 -99.0071 42 -99.0071 43 -95.6519 44 -95.6519 45 -96.6876 46 -96.6876 47 -98.1342 48 -98.1342 49 -97.4809 50 -97.4809 51 -96.4571 52 -96.4571 53 -96.7784 54 -96.7784 55 -95.9526 56 -95.9526 57 -96.1665 58 -96.1665 59 -95.5062 60 -95.5062 61 -93.8095 62 -93.8095 63 -97.5770 64 -97.5770 65 -78.5109 66 -78.5109 67 -75.4214 68 -75.4214 69 -76.1419 70 -76.1419 71 -77.8069 72 -77.8069 73 -77.9760 74 -77.9760 75 -76.5449 76 -76.5449 77 -75.4575 78 -75.4575 79 -78.8071 80 -78.8071 81 -77.9229 82 -77.9229 83 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0.114770 0.431952 -0.145240 0.83799 6.47455 17.17900 0.067374 0.070404 0.173220 10.87296 13.29235 17.17900 -0.067374 -0.070404 0.173220 10.85918 13.28745 11.77864 0.068580 -0.041302 0.048792 0.85177 6.47944 11.77864 -0.068580 0.041302 0.048792 3.90402 18.86407 6.29473 -0.164403 0.102996 0.148256 7.80693 0.90282 6.29473 0.164403 -0.102996 0.148256 2.94328 8.97843 14.39541 -0.005703 0.041986 0.046448 8.76767 10.78847 14.39541 0.005703 -0.041986 0.046448 7.71368 9.18164 6.26787 -0.067499 -0.099312 0.232047 3.99727 10.58525 6.26787 0.067499 0.099312 0.232047 8.82258 19.05692 14.42194 0.005686 0.025730 0.129718 2.88838 0.70997 14.42194 -0.005686 -0.025730 0.129718 7.82763 15.53247 9.23909 0.090087 -0.092287 0.014332 3.88333 4.23443 9.23909 -0.090087 0.092287 0.014332 3.79773 4.21933 19.80128 -0.104839 0.273837 0.124369 7.91322 15.54757 19.80128 0.104839 -0.273837 0.124369 6.79125 5.62547 17.25787 -0.030875 0.007290 0.020574 4.91970 14.14142 17.25787 0.030875 -0.007290 0.020574 4.89970 14.08762 11.76832 -0.042932 0.052180 0.124431 6.81125 5.67928 11.76832 0.042932 -0.052180 0.124431 3.74781 19.05575 12.31093 0.021887 0.036175 -0.048388 7.96314 0.71115 12.31093 -0.021887 -0.036175 -0.048388 7.96169 0.66618 16.66884 -0.056719 0.042621 0.086332 3.74926 19.10072 16.66884 0.056719 -0.042621 0.086332 2.72343 9.18216 20.39000 0.106755 0.098437 -0.054765 8.98753 10.58473 20.39000 -0.106755 -0.098437 -0.054765 9.01161 10.53718 8.64334 -0.030716 0.109307 0.021945 2.69934 9.22972 8.64334 0.030716 -0.109307 0.021945 8.49275 19.23166 8.68454 0.019106 -0.066534 -0.083148 3.21820 0.53524 8.68454 -0.019106 0.066534 -0.083148 3.18925 0.54958 20.37922 0.156161 0.146254 0.012890 8.52170 19.21732 20.37922 -0.156161 -0.146254 0.012890 7.42316 9.36680 16.67078 -0.014404 -0.141456 0.036492 4.28780 10.40010 16.67078 0.014404 0.141456 0.036492 4.28046 10.49462 12.27419 -0.023403 -0.006459 -0.140472 7.43049 9.27227 12.27419 0.023403 0.006459 -0.140472 4.94995 15.85258 9.48373 0.000354 0.001412 0.006157 6.76100 3.91431 9.48373 -0.000354 -0.001412 0.006157 6.75065 3.83296 19.57377 0.052055 -0.066993 0.069673 4.96030 15.93393 19.57377 -0.052055 0.066993 0.069673 3.87367 5.98009 17.52040 0.034054 0.012257 0.003570 7.83728 13.78680 17.52040 -0.034054 -0.012257 0.003570 7.81460 13.76467 11.53166 -0.004286 0.012217 0.036347 3.89635 6.00222 11.53166 0.004286 -0.012217 0.036347 8.77950 6.81648 6.47646 -0.097906 -0.057768 -0.030160 2.93145 12.95042 6.47646 0.097906 0.057768 -0.030160 9.86421 16.65196 14.39621 0.068888 -0.051229 -0.062663 1.84674 3.11494 14.39621 -0.068888 0.051229 -0.062663 4.04800 17.89562 6.48740 -0.193881 0.009499 -0.190546 7.66295 1.87128 6.48740 0.193881 -0.009499 -0.190546 3.01309 8.01371 14.57611 -0.043125 0.002872 -0.047979 8.69786 11.75319 14.57611 0.043125 -0.002872 -0.047979 4.76480 19.26637 6.53624 -0.161779 0.136556 -0.000798 6.94615 0.50052 6.53624 0.161779 -0.136556 -0.000798 3.80872 9.34156 14.66141 -0.082081 0.047957 0.271482 7.90223 10.42534 14.66141 0.082081 -0.047957 0.271482 8.05650 8.22640 6.45880 -0.270045 0.118849 -0.366929 3.65445 11.54050 6.45880 0.270045 -0.118849 -0.366929 9.10979 18.10771 14.55714 -0.018765 -0.005060 -0.136256 2.60116 1.65918 14.55714 0.018765 0.005060 -0.136256 8.48156 9.70308 6.58161 -0.188687 0.156960 0.051787 3.22939 10.06381 6.58161 0.188687 -0.156960 0.051787 9.62242 19.56627 14.64984 -0.060102 0.000893 0.238300 2.08853 0.20062 14.64984 0.060102 -0.000893 0.238300 8.51639 14.87905 8.96600 0.067168 -0.050816 0.012177 3.19456 4.88785 8.96600 -0.067168 0.050816 0.012177 3.14852 4.96997 20.17683 0.105566 -0.187747 -0.131343 8.56243 14.79692 20.17683 -0.105566 0.187747 -0.131343 7.48287 4.96934 16.96377 0.037914 -0.032000 -0.067441 4.22808 14.79756 16.96377 -0.037914 0.032000 -0.067441 4.24118 14.79724 12.07381 0.090100 -0.080370 -0.098963 7.46977 4.96966 12.07381 -0.090100 0.080370 -0.098963 7.69990 16.10757 8.43095 0.021185 0.035560 -0.002051 4.01105 3.65933 8.43095 -0.021185 -0.035560 -0.002051 4.04470 3.70937 20.58582 0.052497 -0.060828 0.082263 7.66625 16.05753 20.58582 -0.052497 0.060828 0.082263 6.62628 6.22371 16.49938 0.002556 0.004998 -0.032318 5.08467 13.54319 16.49938 -0.002556 -0.004998 -0.032318 5.07505 13.55468 12.61598 -0.034727 0.060336 -0.194640 6.63590 6.21222 12.61598 0.034727 -0.060336 -0.194640 3.24819 18.19802 12.33641 0.092576 -0.023196 -0.040674 8.46276 1.56887 12.33641 -0.092576 0.023196 -0.040674 8.47300 1.50438 16.77577 0.111232 -0.068751 -0.066242 3.23796 18.26252 16.77577 -0.111232 0.068751 -0.066242 2.20541 8.33889 20.39407 0.118891 -0.002057 0.052767 9.50554 11.42801 20.39407 -0.118891 0.002057 0.052767 9.52763 11.37582 8.74164 0.136506 -0.159248 -0.084019 2.18332 8.39108 8.74164 -0.136506 0.159248 -0.084019 4.56943 18.86527 12.82853 -0.138422 0.061404 -0.008836 7.14152 0.90162 12.82853 0.138422 -0.061404 -0.008836 7.09392 0.97578 16.30726 -0.016852 0.034667 0.068758 4.61704 18.79112 16.30726 0.016852 -0.034667 0.068758 3.54057 8.96063 20.91416 -0.120987 -0.020581 -0.076890 8.17038 10.80627 20.91416 0.120987 0.020581 -0.076890 8.15269 10.86995 8.28663 -0.025039 0.075424 0.013558 3.55827 8.89695 8.28663 0.025039 -0.075424 0.013558 7.71107 18.64437 8.71200 -0.055803 0.095032 0.016096 3.99988 1.12253 8.71200 0.055803 -0.095032 0.016096 3.96293 1.14255 20.33286 -0.146738 -0.128986 -0.049622 7.74802 18.62435 20.33286 0.146738 0.128986 -0.049622 6.66985 8.75760 16.80970 -0.071081 0.087845 0.047300 5.04110 11.00930 16.80970 0.071081 -0.087845 0.047300 5.07572 11.04409 12.41612 -0.091275 -0.006378 0.069856 6.63523 8.72280 12.41612 0.091275 0.006378 0.069856 9.18414 18.71143 8.21293 -0.039230 -0.064889 0.073495 2.52681 1.05546 8.21293 0.039230 0.064889 0.073495 2.45082 0.99960 20.87164 -0.171886 -0.006214 0.021093 9.26013 18.76729 20.87164 0.171886 0.006214 0.021093 8.15745 8.83744 16.27806 0.040698 0.009360 0.047705 3.55350 10.92946 16.27806 -0.040698 -0.009360 0.047705 3.58583 10.85549 12.87440 0.117332 -0.024375 -0.025055 8.12512 8.91141 12.87440 -0.117332 0.024375 -0.025055 4.84129 15.80706 8.50294 -0.031719 -0.002740 -0.038018 6.86966 3.95984 8.50294 0.031719 0.002740 -0.038018 6.85856 4.00355 20.52263 -0.000757 0.091405 0.053714 4.85239 15.76334 20.52263 0.000757 -0.091405 0.053714 3.79966 5.92823 16.54555 -0.016248 0.024455 -0.016231 7.91129 13.83867 16.54555 0.016248 -0.024455 -0.016231 7.91844 13.86760 12.53044 -0.030882 -0.009553 -0.152012 3.79251 5.89929 12.53044 0.030882 0.009553 -0.152012 4.60014 16.73601 9.72963 0.027055 0.037848 0.046545 7.11081 3.03089 9.72963 -0.027055 -0.037848 0.046545 7.25261 2.97261 19.43025 -0.038389 -0.010066 0.014056 4.45834 16.79429 19.43025 0.038389 0.010066 0.014056 3.53162 6.87562 17.76108 0.024178 -0.016658 -0.002907 8.17933 12.89128 17.76108 -0.024178 0.016658 -0.002907 8.23388 12.88723 11.36043 0.003206 0.004693 -0.015340 3.47707 6.87966 11.36043 -0.003206 -0.004693 -0.015340 8.38985 5.89163 6.45548 0.001831 0.222620 -0.032758 3.32111 13.87527 6.45548 -0.001831 -0.222620 -0.032758 9.45835 15.76139 14.56713 -0.013268 0.078193 0.006599 2.25260 4.00551 14.56713 0.013268 -0.078193 0.006599 9.74002 6.73244 6.67021 -0.031956 0.067213 0.269057 1.97093 13.03446 6.67021 0.031956 -0.067213 0.269057 10.81710 16.59661 14.64133 -0.031198 0.034524 0.174753 0.89385 3.17028 14.64133 0.031198 -0.034524 0.174753 ----------------------------------------------------------------------------------- total drift: 0.000001 -0.000001 -0.092111 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.7819342349 eV energy without entropy= -1367.7819342349 energy(sigma->0) = -1367.78193423 d Force = 0.2772682E+00[ 0.171E+00, 0.383E+00] d Energy = 0.2745885E+00 0.268E-02 d Force = 0.8953355E+02[ 0.903E+02, 0.887E+02] d Ewald = 0.8953599E+02-0.244E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.274589 1 .order -0.277268 -0.383495 -0.171042 (g-gl).g = 0.110E+01 g.g = 0.110E+01 gl.gl = 0.148E+01 g(Force) = 0.110E+01 g(Stress)= 0.000E+00 ortho =-0.102E+00 gamma = 0.73926 trial = 0.37466 opt step = 0.72833 (harmonic = 0.67630) maximal distance =0.04546429 next E = -1367.860408 (d E = -0.35306) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2785193E-01 (-0.5702014E+01) number of electron 1119.9999981 magnetization augmentation part 69.8090875 magnetization free energy = -0.134585204603E+04 energy without entropy= -0.134585204603E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1284323E+00 (-0.1541761E+00) number of electron 1119.9999981 magnetization augmentation part 69.8348070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8833 0.8833 free energy = -0.134598047836E+04 energy without entropy= -0.134598047836E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.9533634E-02 (-0.4050877E-02) number of electron 1119.9999981 magnetization augmentation part 69.8175835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 1.0622 1.6876 free energy = -0.134597094472E+04 energy without entropy= -0.134597094472E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4587342E-02 (-0.2420722E-02) number of electron 1119.9999981 magnetization augmentation part 69.8030832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 2.2368 0.9430 0.9430 free energy = -0.134596635738E+04 energy without entropy= -0.134596635738E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2223791E-03 (-0.5279726E-03) number of electron 1119.9999981 magnetization augmentation part 69.8075202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 2.4069 1.0433 1.0433 0.8160 free energy = -0.134596613500E+04 energy without entropy= -0.134596613500E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2358937E-04 (-0.1580337E-03) number of electron 1119.9999981 magnetization augmentation part 69.8095294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3116 2.5527 1.0756 1.0756 0.9270 0.9270 free energy = -0.134596611141E+04 energy without entropy= -0.134596611141E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1700103E-04 (-0.1315152E-04) number of electron 1119.9999981 magnetization augmentation part 69.8095294 magnetization free energy = -0.134596612841E+04 energy without entropy= -0.134596612841E+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 -39.9757 2 -39.9757 3 -38.0105 4 -38.0105 5 -39.5692 6 -39.5692 7 -37.6086 8 -37.6086 9 -38.2198 10 -38.2198 11 -36.7025 12 -36.7025 13 -36.4610 14 -36.4610 15 -38.6535 16 -38.6535 17 -41.7852 18 -44.5402 19 -44.4947 20 -41.7811 21 -42.4142 22 -42.4142 23 -40.7616 24 -40.7616 25 -42.6421 26 -42.6421 27 -40.7050 28 -40.7050 29 -40.3785 30 -40.3785 31 -42.7660 32 -42.7660 33 -98.3736 34 -98.3736 35 -97.1481 36 -97.1481 37 -95.7477 38 -95.7477 39 -99.3833 40 -99.3833 41 -99.0163 42 -99.0163 43 -95.7311 44 -95.7311 45 -96.7159 46 -96.7159 47 -98.1163 48 -98.1163 49 -97.4345 50 -97.4345 51 -96.4383 52 -96.4383 53 -96.7681 54 -96.7681 55 -95.9388 56 -95.9388 57 -96.1208 58 -96.1208 59 -95.5461 60 -95.5461 61 -93.8632 62 -93.8632 63 -97.5383 64 -97.5383 65 -78.5379 66 -78.5379 67 -75.4682 68 -75.4682 69 -76.1230 70 -76.1230 71 -77.7850 72 -77.7850 73 -77.9599 74 -77.9599 75 -76.6039 76 -76.6039 77 -75.4670 78 -75.4670 79 -78.7709 80 -78.7709 81 -77.9159 82 -77.9159 83 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1.50557 9.34511 0.662024 0.164732 -0.187616 8.23281 1.56085 19.61085 0.519514 0.324731 0.057103 3.47814 18.20605 19.61085 -0.519514 -0.324731 0.057103 2.38518 8.36840 17.39893 -0.278858 -0.105270 -0.084231 9.32577 11.39850 17.39893 0.278858 0.105270 -0.084231 9.31760 11.44027 11.50937 -0.010144 -0.002997 -0.043191 2.39335 8.32663 11.50937 0.010144 0.002997 -0.043191 6.84022 16.38845 11.83794 -0.077377 0.071410 0.025657 4.87074 3.37845 11.83794 0.077377 -0.071410 0.025657 4.88441 3.40496 17.20807 -0.025029 -0.178265 0.135024 6.82654 16.36194 17.20807 0.025029 0.178265 0.135024 5.83448 6.46736 19.84503 0.122096 0.023135 -0.221260 5.87647 13.29954 19.84503 -0.122096 -0.023135 -0.221260 5.92705 13.31870 9.17160 -0.112278 -0.597668 0.217824 5.78390 6.44820 9.17160 0.112278 0.597668 0.217824 1.90394 16.29332 9.21828 -0.045309 1.321053 0.213714 9.80702 3.47358 9.21828 0.045309 -1.321053 0.213714 9.75493 3.45498 19.77960 -0.088563 -0.684040 -0.081358 1.95602 16.31191 19.77960 0.088563 0.684040 -0.081358 0.83982 6.47464 17.18368 0.035526 -0.065991 0.106662 10.87113 13.29226 17.18368 -0.035526 0.065991 0.106662 10.86064 13.29010 11.77822 0.045922 -0.179320 0.053572 0.85032 6.47680 11.77822 -0.045922 0.179320 0.053572 3.89779 18.86293 6.28724 -0.407041 0.428109 0.064136 7.81316 0.90396 6.28724 0.407041 -0.428109 0.064136 2.94659 8.97844 14.38586 0.022178 0.100456 0.068443 8.76436 10.78846 14.38586 -0.022178 -0.100456 0.068443 7.70664 9.18398 6.25674 -0.109165 -0.032561 0.258921 4.00431 10.58292 6.25674 0.109165 0.032561 0.258921 8.82464 19.05720 14.41613 -0.010181 0.083461 0.160924 2.88631 0.70970 14.41613 0.010181 -0.083461 0.160924 7.82620 15.52934 9.23996 0.123483 -0.053649 -0.082717 3.88475 4.23755 9.23996 -0.123483 0.053649 -0.082717 3.79723 4.22453 19.79903 -0.037254 0.011883 0.517398 7.91372 15.54237 19.79903 0.037254 -0.011883 0.517398 6.78892 5.62384 17.25870 0.098393 -0.048907 -0.124612 4.92203 14.14306 17.25870 -0.098393 0.048907 -0.124612 4.89939 14.08709 11.76957 -0.004847 0.079967 -0.004198 6.81156 5.67981 11.76957 0.004847 -0.079967 -0.004198 3.74622 19.05355 12.31142 0.006316 0.099567 -0.113985 7.96473 0.71335 12.31142 -0.006316 -0.099567 -0.113985 7.96037 0.66379 16.66989 -0.040018 0.101000 0.078069 3.75058 19.10310 16.66989 0.040018 -0.101000 0.078069 2.72329 9.18243 20.39644 0.109402 0.099469 -0.104873 8.98766 10.58447 20.39644 -0.109402 -0.099469 -0.104873 9.00869 10.53504 8.64271 0.066711 0.087563 0.052220 2.70226 9.23186 8.64271 -0.066711 -0.087563 0.052220 8.49150 19.23084 8.68022 0.148045 0.055222 -0.057475 3.21945 0.53606 8.68022 -0.148045 -0.055222 -0.057475 3.17630 0.54140 20.37985 0.917774 0.590147 -0.079914 8.53465 19.22550 20.37985 -0.917774 -0.590147 -0.079914 7.42402 9.36900 16.66845 -0.138972 -0.146584 0.097458 4.28693 10.39790 16.66845 0.138972 0.146584 0.097458 4.28039 10.49988 12.27288 0.063589 -0.024720 -0.223079 7.43057 9.26702 12.27288 -0.063589 0.024720 -0.223079 4.95095 15.84888 9.48327 -0.053883 0.193227 0.033007 6.76000 3.91802 9.48327 0.053883 -0.193227 0.033007 6.74937 3.82686 19.57239 0.035994 0.112667 0.415333 4.96158 15.94003 19.57239 -0.035994 -0.112667 0.415333 3.87379 5.97767 17.52088 -0.023284 0.150185 -0.005537 7.83716 13.78922 17.52088 0.023284 -0.150185 -0.005537 7.81505 13.76237 11.53345 -0.077859 0.119568 -0.115376 3.89590 6.00452 11.53345 0.077859 -0.119568 -0.115376 8.77778 6.81958 6.47424 -0.067215 0.059926 -0.020453 2.93317 12.94731 6.47424 0.067215 -0.059926 -0.020453 9.86825 16.64916 14.38312 0.077655 -0.020495 -0.015515 1.84270 3.11774 14.38312 -0.077655 0.020495 -0.015515 4.03867 17.90320 6.47979 -0.114817 -0.336856 -0.120168 7.67228 1.86370 6.47979 0.114817 0.336856 -0.120168 3.01087 8.01659 14.57870 -0.039555 -0.046388 -0.057740 8.70008 11.75031 14.57870 0.039555 0.046388 -0.057740 4.74781 19.27250 6.53823 0.020941 0.181610 0.041522 6.96314 0.49440 6.53823 -0.020941 -0.181610 0.041522 3.80399 9.34276 14.67928 -0.116398 0.040509 0.255889 7.90697 10.42413 14.67928 0.116398 -0.040509 0.255889 8.05065 8.23129 6.44592 -0.254634 0.049418 -0.355628 3.66030 11.53560 6.44592 0.254634 -0.049418 -0.355628 9.10828 18.10916 14.55631 0.002810 -0.060740 -0.152376 2.60267 1.65773 14.55631 -0.002810 0.060740 -0.152376 8.46623 9.70474 6.58964 -0.144051 0.179716 0.047020 3.24472 10.06216 6.58964 0.144051 -0.179716 0.047020 9.61897 19.56565 14.66591 -0.060578 -0.001774 0.233242 2.09198 0.20125 14.66591 0.060578 0.001774 0.233242 8.51768 14.87907 8.96636 0.063688 -0.046327 0.024278 3.19327 4.88783 8.96636 -0.063688 0.046327 0.024278 3.14360 4.97264 20.18036 0.136583 -0.191847 -0.154650 8.56735 14.79426 20.18036 -0.136583 0.191847 -0.154650 7.48421 4.96775 16.96031 -0.060289 0.061753 -0.012211 4.22674 14.79914 16.96031 0.060289 -0.061753 -0.012211 4.24184 14.79650 12.07189 0.060685 -0.043296 -0.077976 7.46911 4.97040 12.07189 -0.060685 0.043296 -0.077976 7.70204 16.10831 8.43110 0.029885 -0.006077 0.062887 4.00891 3.65859 8.43110 -0.029885 0.006077 0.062887 4.04797 3.70773 20.58823 -0.050759 0.162371 -0.244066 7.66298 16.05917 20.58823 0.050759 -0.162371 -0.244066 6.62647 6.22544 16.49963 0.004871 -0.043796 0.037701 5.08449 13.54146 16.49963 -0.004871 0.043796 0.037701 5.07326 13.55520 12.61439 -0.015008 0.014850 -0.125292 6.63770 6.21169 12.61439 0.015008 -0.014850 -0.125292 3.24990 18.19467 12.33696 0.077846 -0.057313 -0.046101 8.46105 1.57223 12.33696 -0.077846 0.057313 -0.046101 8.47615 1.50073 16.77535 0.100994 -0.109372 -0.068448 3.23481 18.26616 16.77535 -0.100994 0.109372 -0.068448 2.20985 8.33707 20.39920 0.083667 -0.006454 0.038636 9.50110 11.42982 20.39920 -0.083667 0.006454 0.038636 9.53141 11.36932 8.74014 0.149644 -0.158877 -0.086615 2.17954 8.39758 8.74014 -0.149644 0.158877 -0.086615 4.56446 18.86946 12.83368 -0.104447 0.058304 -0.002975 7.14649 0.89743 12.83368 0.104447 -0.058304 -0.002975 7.09284 0.97995 16.31290 -0.019686 0.030777 0.052719 4.61812 18.78695 16.31290 0.019686 -0.030777 0.052719 3.53858 8.95969 20.92160 -0.062493 -0.002440 -0.082109 8.17237 10.80721 20.92160 0.062493 0.002440 -0.082109 8.15314 10.87596 8.29200 -0.109793 0.111762 -0.045935 3.55782 8.89094 8.29200 0.109793 -0.111762 -0.045935 7.70947 18.64963 8.71484 -0.167159 -0.005508 0.009381 4.00148 1.11727 8.71484 0.167159 0.005508 0.009381 3.95894 1.14781 20.33199 -0.639674 -0.580002 -0.049648 7.75201 18.61909 20.33199 0.639674 0.580002 -0.049648 6.67046 8.75992 16.81713 -0.039539 0.134491 0.037393 5.04049 11.00697 16.81713 0.039539 -0.134491 0.037393 5.07786 11.04604 12.42323 -0.134371 -0.035506 0.052456 6.63309 8.72085 12.42323 0.134371 0.035506 0.052456 9.18371 18.70524 8.21631 -0.069148 -0.080128 0.048219 2.52724 1.06166 8.21631 0.069148 0.080128 0.048219 2.45222 1.00295 20.87202 -0.359521 0.027536 0.112471 9.25873 18.76395 20.87202 0.359521 -0.027536 0.112471 8.15585 8.83397 16.28536 0.127229 -0.044104 -0.012505 3.55510 10.93293 16.28536 -0.127229 0.044104 -0.012505 3.58951 10.85257 12.87823 0.060466 0.004252 0.012102 8.12144 8.91433 12.87823 -0.060466 -0.004252 0.012102 4.83982 15.80849 8.50246 -0.036891 -0.008405 -0.034557 6.87113 3.95840 8.50246 0.036891 0.008405 -0.034557 6.85998 4.00733 20.52585 -0.040198 0.038932 -0.258555 4.85097 15.75956 20.52585 0.040198 -0.038932 -0.258555 3.79895 5.93121 16.54524 -0.009739 0.010512 -0.002597 7.91200 13.83569 16.54524 0.009739 -0.010512 -0.002597 7.91861 13.86793 12.52729 -0.022331 -0.002159 -0.015998 3.79234 5.89897 12.52729 0.022331 0.002159 -0.015998 4.60426 16.73633 9.73301 0.067550 -0.110799 0.008443 7.10669 3.03057 9.73301 -0.067550 0.110799 0.008443 7.25786 2.97228 19.43692 0.016042 -0.126254 -0.018289 4.45309 16.79461 19.43692 -0.016042 0.126254 -0.018289 3.53359 6.87703 17.76265 0.073073 -0.133024 -0.021359 8.17736 12.88987 17.76265 -0.073073 0.133024 -0.021359 8.23493 12.88828 11.36192 0.046888 -0.095396 -0.032470 3.47602 6.87861 11.36192 -0.046888 0.095396 -0.032470 8.38966 5.89844 6.45180 -0.043320 0.117744 -0.033403 3.32129 13.86846 6.45180 0.043320 -0.117744 -0.033403 9.45796 15.76463 14.57065 -0.026647 0.056311 -0.001959 2.25299 4.00227 14.57065 0.026647 -0.056311 -0.001959 9.73410 6.73502 6.69019 -0.020176 0.069113 0.252152 1.97686 13.03188 6.69019 0.020176 -0.069113 0.252152 10.81448 16.59793 14.65523 -0.023059 0.036538 0.155167 0.89647 3.16897 14.65523 0.023059 -0.036538 0.155167 ----------------------------------------------------------------------------------- total drift: 0.000001 -0.000001 -0.190921 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1367.8485733827 eV energy without entropy= -1367.8485733827 energy(sigma->0) = -1367.84857338 d Force = 0.6724496E-01[-0.270E-01, 0.161E+00] d Energy = 0.6663915E-01 0.606E-03 d Force = 0.8595935E+02[ 0.867E+02, 0.853E+02] d Ewald = 0.8596178E+02-0.243E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1728305E+00 (-0.4220864E+01) number of electron 1119.9999995 magnetization augmentation part 69.8423284 magnetization free energy = -0.134613894193E+04 energy without entropy= -0.134613894193E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.9751354E-01 (-0.1119528E+00) number of electron 1119.9999995 magnetization augmentation part 69.8368908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9682 0.9682 free energy = -0.134623645547E+04 energy without entropy= -0.134623645547E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.6234179E-02 (-0.2954402E-02) number of electron 1119.9999995 magnetization augmentation part 69.8357732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3470 1.0673 1.6267 free energy = -0.134623022129E+04 energy without entropy= -0.134623022129E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2090665E-02 (-0.1334121E-02) number of electron 1119.9999995 magnetization augmentation part 69.8386106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3322 2.0815 0.9575 0.9575 free energy = -0.134622813063E+04 energy without entropy= -0.134622813063E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1449356E-04 (-0.2466739E-03) number of electron 1119.9999995 magnetization augmentation part 69.8374266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3290 2.3947 1.0559 1.0559 0.8094 free energy = -0.134622811613E+04 energy without entropy= -0.134622811613E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.3728212E-04 (-0.7181452E-04) number of electron 1119.9999995 magnetization augmentation part 69.8374266 magnetization free energy = -0.134622815341E+04 energy without entropy= -0.134622815341E+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 -39.9293 2 -39.9293 3 -38.0218 4 -38.0218 5 -39.5439 6 -39.5439 7 -37.6095 8 -37.6095 9 -38.1950 10 -38.1950 11 -36.7263 12 -36.7263 13 -36.4834 14 -36.4834 15 -38.6408 16 -38.6408 17 -41.8147 18 -44.5294 19 -44.4597 20 -41.7984 21 -42.4061 22 -42.4061 23 -40.7833 24 -40.7833 25 -42.6406 26 -42.6406 27 -40.7739 28 -40.7739 29 -40.4426 30 -40.4426 31 -42.7780 32 -42.7780 33 -98.3606 34 -98.3606 35 -97.1912 36 -97.1912 37 -95.7472 38 -95.7472 39 -99.3607 40 -99.3607 41 -98.9698 42 -98.9698 43 -95.7652 44 -95.7652 45 -96.7419 46 -96.7419 47 -98.1170 48 -98.1170 49 -97.4162 50 -97.4162 51 -96.4335 52 -96.4335 53 -96.7560 54 -96.7560 55 -95.9335 56 -95.9335 57 -96.0980 58 -96.0980 59 -95.5755 60 -95.5755 61 -93.9036 62 -93.9036 63 -97.5219 64 -97.5219 65 -78.4626 66 -78.4626 67 -75.5224 68 -75.5224 69 -76.2074 70 -76.2074 71 -77.7749 72 -77.7749 73 -77.9412 74 -77.9412 75 -76.6445 76 -76.6445 77 -75.4725 78 -75.4725 79 -78.7797 80 -78.7797 81 -77.8953 82 -77.8953 83 -76.6375 84 -76.6375 85 -75.4380 86 -75.4380 87 -78.8114 88 -78.8114 89 -77.8823 90 -77.8823 91 -77.0483 92 -77.0483 93 -74.9057 94 -74.9057 95 -79.3394 96 -79.3394 97 -79.0353 98 -79.0353 99 -75.1409 100 -75.1409 101 -76.6437 102 -76.6437 103 -77.7062 104 -77.7062 105 -78.4960 106 -78.4960 107 -75.6736 108 -75.6736 109 -76.3363 110 -76.3363 111 -77.8612 112 -77.8612 113 -77.9276 114 -77.9276 115 -76.7713 116 -76.7713 117 -75.5165 118 -75.5165 119 -78.8981 120 -78.8981 121 -78.2754 122 -78.2754 123 -75.1785 124 -75.1785 125 -76.1404 126 -76.1404 127 -77.4269 128 -77.4269 129 -80.0029 130 -80.0029 131 -77.7914 132 -77.7914 133 -79.8267 134 -79.8267 135 -77.5440 136 -77.5440 137 -78.8920 138 -78.8920 139 -76.6825 140 -76.6825 141 -77.3712 142 -77.3712 143 -77.8819 144 -77.8819 145 -77.8562 146 -77.8562 147 -77.0397 148 -77.0397 149 -75.5087 150 -75.5087 151 -79.1305 152 -79.1305 153 -79.1982 154 -79.1982 155 -76.9874 156 -76.9874 157 -77.3372 158 -77.3372 159 -78.4353 160 -78.4353 161 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-21.86548 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 289487.38741293050.69354************ -660.46558 -0.00000 -0.00000 Hartree308676.74035311427.16531************ -366.27376 -0.00000 -0.00000 E(xc) -5014.41530 -5012.01603 -5022.91728 -2.93634 0.00000 -0.00000 Local ************************595980.80571 984.13124 -0.00000 -0.00000 n-local -1362.27743 -1355.50606 -1383.67628 2.92292 0.00000 -0.00000 augment 311.60253 310.63644 335.62372 1.39378 -0.00000 0.00000 Kinetic 20380.55842 20319.95885 20749.45592 51.86116 0.00000 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -24.34771 -23.67678 -22.75591 -0.77940 -0.00000 -0.00000 ------------------------------------------------------------------------------------- Total -11.34613 -1.49363 -5.66052 9.85401 0.00000 0.00000 in kB -3.29637 -0.43394 -1.64454 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0.420090 -0.077116 0.84168 6.47401 17.18860 0.006711 0.085961 0.088501 10.86927 13.29289 17.18860 -0.006711 -0.085961 0.088501 10.86230 13.29032 11.77845 0.023973 -0.090483 0.041404 0.84865 6.47657 11.77845 -0.023973 0.090483 0.041404 3.88843 18.86658 6.28189 -0.403530 0.387490 0.060460 7.82253 0.90032 6.28189 0.403530 -0.387490 0.060460 2.94950 8.97951 14.37888 0.031477 0.085316 0.128120 8.76145 10.78738 14.37888 -0.031477 -0.085316 0.128120 7.69979 9.18552 6.25051 -0.143158 0.081805 0.251448 4.01116 10.58138 6.25051 0.143158 -0.081805 0.251448 8.82620 19.05831 14.41315 -0.025337 0.080467 0.187877 2.88476 0.70858 14.41315 0.025337 -0.080467 0.187877 7.82637 15.52625 9.23977 0.111928 -0.019705 -0.103770 3.88459 4.24065 9.23977 -0.111928 0.019705 -0.103770 3.79643 4.22885 19.80273 0.001130 -0.037552 0.443089 7.91452 15.53804 19.80273 -0.001130 0.037552 0.443089 6.78809 5.62200 17.25805 0.141706 -0.074778 -0.167418 4.92286 14.14490 17.25805 -0.141706 0.074778 -0.167418 4.89909 14.08752 11.77054 0.058536 0.065206 -0.136209 6.81186 5.67938 11.77054 -0.058536 -0.065206 -0.136209 3.74500 19.05284 12.31060 -0.039196 0.092936 -0.140515 7.96595 0.71406 12.31060 0.039196 -0.092936 -0.140515 7.95888 0.66294 16.67157 -0.028293 0.088737 0.071158 3.75208 19.10395 16.67157 0.028293 -0.088737 0.071158 2.72436 9.18370 20.40052 0.052284 0.065950 -0.142036 8.98660 10.58320 20.40052 -0.052284 -0.065950 -0.142036 9.00705 10.53424 8.64276 0.014830 0.021467 0.049539 2.70390 9.23266 8.64276 -0.014830 -0.021467 0.049539 8.49206 19.23076 8.67612 0.071284 0.095742 0.018102 3.21889 0.53614 8.67612 -0.071284 -0.095742 0.018102 3.17563 0.54108 20.37952 0.510502 0.467487 0.001763 8.53532 19.22582 20.37952 -0.510502 -0.467487 0.001763 7.42323 9.36922 16.66761 -0.072111 -0.085305 0.103098 4.28772 10.39768 16.66761 0.072111 0.085305 0.103098 4.28100 10.50386 12.26944 0.052420 -0.027853 -0.218387 7.42995 9.26304 12.26944 -0.052420 0.027853 -0.218387 4.95118 15.84794 9.48326 -0.042859 0.175950 -0.008397 6.75977 3.91895 9.48326 0.042859 -0.175950 -0.008397 6.74872 3.82314 19.57570 0.032133 0.097758 0.314692 4.96223 15.94375 19.57570 -0.032133 -0.097758 0.314692 3.87363 5.97732 17.52122 -0.018937 0.130991 -0.033566 7.83732 13.78958 17.52122 0.018937 -0.130991 -0.033566 7.81459 13.76179 11.53366 -0.076485 0.102977 -0.201866 3.89637 6.00511 11.53366 0.076485 -0.102977 -0.201866 8.77568 6.82273 6.47223 0.030921 0.157789 -0.007905 2.93527 12.94417 6.47223 -0.030921 -0.157789 -0.007905 9.87234 16.64668 14.37238 0.062551 0.005613 0.022722 1.83861 3.12022 14.37238 -0.062551 -0.005613 0.022722 4.02992 17.90573 6.47237 -0.104067 -0.311002 -0.123064 7.68103 1.86116 6.47237 0.104067 0.311002 -0.123064 3.00866 8.01842 14.58018 -0.040871 -0.028197 -0.076381 8.70229 11.74847 14.58018 0.040871 0.028197 -0.076381 4.73432 19.27938 6.54027 0.044353 0.172072 0.045332 6.97663 0.48752 6.54027 -0.044353 -0.172072 0.045332 3.79893 9.34417 14.69644 -0.129682 0.040157 0.246993 7.91203 10.42273 14.69644 0.129682 -0.040157 0.246993 8.04321 8.23577 6.43174 -0.204963 -0.050705 -0.314825 3.66774 11.53113 6.43174 0.204963 0.050705 -0.314825 9.10709 18.10968 14.55401 0.012001 -0.065354 -0.168526 2.60387 1.65721 14.55401 -0.012001 0.065354 -0.168526 8.45233 9.70799 6.59662 -0.121683 0.163682 0.040697 3.25862 10.05891 6.59662 0.121683 -0.163682 0.040697 9.61553 19.56512 14.68137 -0.049653 0.001289 0.231971 2.09542 0.20178 14.68137 0.049653 -0.001289 0.231971 8.51940 14.87860 8.96692 0.079431 -0.058722 0.016200 3.19155 4.88830 8.96692 -0.079431 0.058722 0.016200 3.14109 4.97275 20.18155 0.130375 -0.157538 -0.121757 8.56987 14.79415 20.18155 -0.130375 0.157538 -0.121757 7.48466 4.96713 16.95739 -0.084117 0.092271 0.003738 4.22629 14.79977 16.95739 0.084117 -0.092271 0.003738 4.24302 14.79544 12.06952 0.002482 0.025595 -0.041786 7.46794 4.97146 12.06952 -0.002482 -0.025595 -0.041786 7.70408 16.10884 8.43189 0.041425 -0.023202 0.083710 4.00687 3.65806 8.43189 -0.041425 0.023202 0.083710 4.05006 3.70813 20.58757 -0.054487 0.160639 -0.209809 7.66089 16.05877 20.58757 0.054487 -0.160639 -0.209809 6.62667 6.22637 16.50023 0.004753 -0.055009 0.055832 5.08429 13.54052 16.50023 -0.004753 0.055009 0.055832 5.07165 13.55579 12.61178 0.003727 -0.033468 -0.045751 6.63930 6.21111 12.61178 -0.003727 0.033468 -0.045751 3.25211 18.19135 12.33691 0.077314 -0.041178 -0.057510 8.45884 1.57555 12.33691 -0.077314 0.041178 -0.057510 8.47977 1.49662 16.77429 0.111884 -0.094768 -0.068622 3.23119 18.27027 16.77429 -0.111884 0.094768 -0.068622 2.21433 8.33554 20.40374 0.064592 0.007383 0.026316 9.49663 11.43136 20.40374 -0.064592 -0.007383 0.026316 9.53605 11.36238 8.73801 0.190743 -0.098209 -0.080683 2.17490 8.40452 8.73801 -0.190743 0.098209 -0.080683 4.55935 18.87346 12.83780 -0.060143 0.063843 0.006328 7.15161 0.89343 12.83780 0.060143 -0.063843 0.006328 7.09176 0.98364 16.31802 -0.035829 0.040051 0.031147 4.61920 18.78326 16.31802 0.035829 -0.040051 0.031147 3.53631 8.95890 20.92673 0.005948 0.019604 -0.059735 8.17464 10.80800 20.92673 -0.005948 -0.019604 -0.059735 8.15233 10.88200 8.29585 -0.109674 0.122142 -0.067530 3.55862 8.88490 8.29585 0.109674 -0.122142 -0.067530 7.70639 18.65381 8.71722 -0.134298 0.009128 0.001658 4.00456 1.11308 8.71722 0.134298 -0.009128 0.001658 3.94890 1.14588 20.33076 -0.326833 -0.368397 -0.072302 7.76205 18.62102 20.33076 0.326833 0.368397 -0.072302 6.67053 8.76323 16.82351 -0.096508 0.086922 0.047899 5.04042 11.00367 16.82351 0.096508 -0.086922 0.047899 5.07816 11.04724 12.42953 -0.109021 -0.031402 0.037054 6.63279 8.71966 12.42953 0.109021 0.031402 0.037054 9.18262 18.69938 8.21955 -0.021720 -0.126628 0.000082 2.52833 1.06752 8.21955 0.021720 0.126628 0.000082 2.44951 1.00594 20.87352 -0.289304 -0.059665 0.026509 9.26144 18.76096 20.87352 0.289304 0.059665 0.026509 8.15591 8.83070 16.29111 0.127757 -0.052773 -0.033096 3.55505 10.93620 16.29111 -0.127757 0.052773 -0.033096 3.59313 10.85026 12.88146 0.042633 -0.008921 -0.006057 8.11782 8.91664 12.88146 -0.042633 0.008921 -0.006057 4.83824 15.80956 8.50172 -0.037859 -0.000796 -0.001998 6.87271 3.95734 8.50172 0.037859 0.000796 -0.001998 6.86070 4.01080 20.52569 -0.031210 0.052577 -0.175391 4.85025 15.75610 20.52569 0.031210 -0.052577 -0.175391 3.79827 5.93373 16.54496 -0.010838 0.004765 0.011896 7.91268 13.83317 16.54496 0.010838 -0.004765 0.011896 7.91851 13.86816 12.52458 -0.020961 0.008669 0.071552 3.79244 5.89873 12.52458 0.020961 -0.008669 0.071552 4.60831 16.73541 9.73582 0.054849 -0.091085 0.008551 7.10265 3.03149 9.73582 -0.054849 0.091085 0.008551 7.26226 2.97068 19.44211 0.005899 -0.120754 -0.008550 4.44869 16.79622 19.44211 -0.005899 0.120754 -0.008550 3.53596 6.87675 17.76368 0.074576 -0.128882 -0.008801 8.17499 12.89015 17.76368 -0.074576 0.128882 -0.008801 8.23627 12.88811 11.36277 0.040488 -0.091753 -0.035312 3.47468 6.87878 11.36277 -0.040488 0.091753 -0.035312 8.38906 5.90519 6.44848 -0.083715 0.013603 -0.036754 3.32190 13.86171 6.44848 0.083715 -0.013603 -0.036754 9.45736 15.76784 14.57347 -0.034918 0.039919 -0.007294 2.25359 3.99906 14.57347 0.034918 -0.039919 -0.007294 9.72910 6.73784 6.70900 -0.070047 0.073938 0.218304 1.98186 13.02905 6.70900 0.070047 -0.073938 0.218304 10.81212 16.59938 14.66810 -0.014549 0.037248 0.139668 0.89883 3.16752 14.66810 0.014549 -0.037248 0.139668 ----------------------------------------------------------------------------------- total drift: 0.000001 -0.000001 -0.009692 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.0936343909 eV energy without entropy= -1368.0936343909 energy(sigma->0) = -1368.09363439 d Force = 0.2450703E+00[ 0.190E+00, 0.300E+00] d Energy = 0.2450610E+00 0.931E-05 d Force = 0.3118161E+02[ 0.317E+02, 0.307E+02] d Ewald = 0.3118015E+02 0.147E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.245061 1 .order -0.245070 -0.300129 -0.190012 (g-gl).g = 0.142E+01 g.g = 0.146E+01 gl.gl = 0.110E+01 g(Force) = 0.146E+01 g(Stress)= 0.000E+00 ortho =-0.762E-01 gamma = 1.29208 trial = 0.22091 opt step = 0.60210 (harmonic = 0.60210) maximal distance =0.05410476 next E = -1368.257582 (d E = -0.40901) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7082586E-01 (-0.1257254E+02) number of electron 1120.0000031 magnetization augmentation part 69.8913551 magnetization free energy = -0.134615729027E+04 energy without entropy= -0.134615729027E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2936863E+00 (-0.3370093E+00) number of electron 1120.0000031 magnetization augmentation part 69.8866783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9798 0.9798 free energy = -0.134645097653E+04 energy without entropy= -0.134645097653E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1923590E-01 (-0.9040248E-02) number of electron 1120.0000031 magnetization augmentation part 69.8771903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3329 1.0678 1.5981 free energy = -0.134643174063E+04 energy without entropy= -0.134643174063E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6423541E-02 (-0.3895861E-02) number of electron 1120.0000030 magnetization augmentation part 69.8792462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 2.0595 0.9728 0.9728 free energy = -0.134642531709E+04 energy without entropy= -0.134642531709E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2487153E-03 (-0.6926863E-03) number of electron 1120.0000030 magnetization augmentation part 69.8771670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3270 2.3569 1.0690 1.0690 0.8132 free energy = -0.134642506838E+04 energy without entropy= -0.134642506838E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.8548290E-05 (-0.1956021E-03) number of electron 1120.0000030 magnetization augmentation part 69.8757841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3247 2.5777 1.1429 1.1429 0.8801 0.8801 free energy = -0.134642505983E+04 energy without entropy= -0.134642505983E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.3531342E-05 (-0.2120994E-04) number of electron 1120.0000030 magnetization augmentation part 69.8757841 magnetization free energy = -0.134642506336E+04 energy without entropy= -0.134642506336E+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 -39.8560 2 -39.8560 3 -38.0424 4 -38.0424 5 -39.5004 6 -39.5004 7 -37.6109 8 -37.6109 9 -38.1539 10 -38.1539 11 -36.7629 12 -36.7629 13 -36.5193 14 -36.5193 15 -38.6247 16 -38.6247 17 -41.8623 18 -44.5170 19 -44.3896 20 -41.8260 21 -42.3968 22 -42.3968 23 -40.8166 24 -40.8166 25 -42.6333 26 -42.6333 27 -40.8828 28 -40.8828 29 -40.5601 30 -40.5601 31 -42.8032 32 -42.8032 33 -98.3371 34 -98.3371 35 -97.2613 36 -97.2613 37 -95.7546 38 -95.7546 39 -99.3299 40 -99.3299 41 -98.8911 42 -98.8911 43 -95.8143 44 -95.8143 45 -96.7892 46 -96.7892 47 -98.1214 48 -98.1214 49 -97.3871 50 -97.3871 51 -96.4262 52 -96.4262 53 -96.7354 54 -96.7354 55 -95.9245 56 -95.9245 57 -96.0594 58 -96.0594 59 -95.6245 60 -95.6245 61 -93.9727 62 -93.9727 63 -97.4970 64 -97.4970 65 -78.3307 66 -78.3307 67 -75.6030 68 -75.6030 69 -76.3563 70 -76.3563 71 -77.7607 72 -77.7607 73 -77.9079 74 -77.9079 75 -76.7077 76 -76.7077 77 -75.4848 78 -75.4848 79 -78.8019 80 -78.8019 81 -77.8577 82 -77.8577 83 -76.7003 84 -76.7003 85 -75.4288 86 -75.4288 87 -78.7625 88 -78.7625 89 -77.8555 90 -77.8555 91 -77.1078 92 -77.1078 93 -75.0202 94 -75.0202 95 -79.2875 96 -79.2875 97 -78.9722 98 -78.9722 99 -75.1345 100 -75.1345 101 -76.6508 102 -76.6508 103 -77.6867 104 -77.6867 105 -78.4092 106 -78.4092 107 -75.7419 108 -75.7419 109 -76.4136 110 -76.4136 111 -77.8785 112 -77.8785 113 -77.9289 114 -77.9289 115 -76.8719 116 -76.8719 117 -75.4567 118 -75.4567 119 -78.9037 120 -78.9037 121 -78.3164 122 -78.3164 123 -75.2627 124 -75.2627 125 -76.1120 126 -76.1120 127 -77.4603 128 -77.4603 129 -79.9797 130 -79.9797 131 -77.7998 132 -77.7998 133 -79.8125 134 -79.8125 135 -77.5768 136 -77.5768 137 -78.9106 138 -78.9106 139 -76.7384 140 -76.7384 141 -77.4141 142 -77.4141 143 -77.8648 144 -77.8648 145 -77.8115 146 -77.8115 147 -77.1375 148 -77.1375 149 -75.6194 150 -75.6194 151 -79.1361 152 -79.1361 153 -79.1701 154 -79.1701 155 -77.0219 156 -77.0219 157 -77.3736 158 -77.3736 159 -78.4152 160 -78.4152 161 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(eV): -21.83445 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 289401.73498292988.31884************ -668.31985 0.00000 -0.00000 Hartree308595.11846311348.43829************ -372.06816 -0.00000 -0.00000 E(xc) -5015.39822 -5012.86524 -5023.74376 -2.94762 0.00000 0.00000 Local ************************595805.00974 996.73776 -0.00000 -0.00000 n-local -1363.84511 -1356.74431 -1385.50932 2.66006 0.00000 -0.00000 augment 312.52592 311.03684 335.08745 1.59290 -0.00000 0.00000 Kinetic 20396.18124 20325.59363 20745.36645 54.89289 -0.00000 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -24.33677 -23.63740 -22.77449 -0.76602 -0.00000 -0.00000 ------------------------------------------------------------------------------------- Total -4.69545 3.38503 -6.45908 11.78196 0.00000 0.00000 in kB -1.36416 0.98345 -1.87655 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-0.074713 0.84488 6.47292 17.19709 -0.030312 0.336173 0.074961 10.86607 13.29398 17.19709 0.030312 -0.336173 0.074961 10.86517 13.29071 11.77884 -0.014411 0.060844 0.030086 0.84578 6.47618 11.77884 0.014411 -0.060844 0.030086 3.87227 18.87286 6.27264 -0.403642 0.324228 0.046667 7.83868 0.89403 6.27264 0.403642 -0.324228 0.046667 2.95452 8.98137 14.36684 0.131514 0.074015 0.229324 8.75644 10.78552 14.36684 -0.131514 -0.074015 0.229324 7.68798 9.18818 6.23976 -0.215400 0.301347 0.234976 4.02297 10.57872 6.23976 0.215400 -0.301347 0.234976 8.82888 19.06023 14.40802 -0.022177 0.085647 0.247960 2.88207 0.70667 14.40802 0.022177 -0.085647 0.247960 7.82665 15.52092 9.23946 0.087124 0.044425 -0.161289 3.88430 4.24598 9.23946 -0.087124 -0.044425 -0.161289 3.79506 4.23632 19.80912 0.063823 -0.137194 0.341645 7.91589 15.53058 19.80912 -0.063823 0.137194 0.341645 6.78665 5.61882 17.25691 0.208321 -0.117832 -0.252218 4.92430 14.14808 17.25691 -0.208321 0.117832 -0.252218 4.89857 14.08825 11.77220 0.163561 0.043621 -0.373753 6.81238 5.67865 11.77220 -0.163561 -0.043621 -0.373753 3.74290 19.05160 12.30920 -0.118083 0.071110 -0.198673 7.96805 0.71529 12.30920 0.118083 -0.071110 -0.198673 7.95630 0.66148 16.67446 -0.025159 0.071925 0.072865 3.75466 19.10542 16.67446 0.025159 -0.071925 0.072865 2.72619 9.18590 20.40757 -0.055011 -0.007163 -0.200706 8.98477 10.58100 20.40757 0.055011 0.007163 -0.200706 9.00421 10.53286 8.64285 -0.063908 -0.081150 0.035804 2.70674 9.23403 8.64285 0.063908 0.081150 0.035804 8.49304 19.23063 8.66905 -0.063048 0.158117 0.118110 3.21791 0.53627 8.66905 0.063048 -0.158117 0.118110 3.17448 0.54053 20.37893 -0.216834 0.209271 0.144638 8.53647 19.22636 20.37893 0.216834 -0.209271 0.144638 7.42188 9.36959 16.66616 0.050763 0.010389 0.115333 4.28907 10.39731 16.66616 -0.050763 -0.010389 0.115333 4.28207 10.51072 12.26351 0.022077 -0.013938 -0.185986 7.42888 9.25618 12.26351 -0.022077 0.013938 -0.185986 4.95158 15.84633 9.48323 -0.032327 0.156113 -0.081520 6.75937 3.92056 9.48323 0.032327 -0.156113 -0.081520 6.74760 3.81672 19.58141 0.007094 0.061893 0.164768 4.96335 15.95018 19.58141 -0.007094 -0.061893 0.164768 3.87336 5.97671 17.52179 -0.011988 0.100639 -0.084024 7.83759 13.79019 17.52179 0.011988 -0.100639 -0.084024 7.81378 13.76079 11.53403 -0.079195 0.073537 -0.365833 3.89717 6.00611 11.53403 0.079195 -0.073537 -0.365833 8.77205 6.82816 6.46876 0.222588 0.335127 0.042941 2.93890 12.93873 6.46876 -0.222588 -0.335127 0.042941 9.87940 16.64240 14.35386 0.106555 0.022118 0.151344 1.83155 3.12450 14.35386 -0.106555 -0.022118 0.151344 4.01483 17.91010 6.45956 -0.085658 -0.260371 -0.126837 7.69613 1.85679 6.45956 0.085658 0.260371 -0.126837 3.00484 8.02158 14.58273 -0.045504 0.008774 -0.113006 8.70611 11.74532 14.58273 0.045504 -0.008774 -0.113006 4.71105 19.29125 6.54380 0.079500 0.152410 0.050718 6.99990 0.47565 6.54380 -0.079500 -0.152410 0.050718 3.79019 9.34660 14.72603 -0.210497 0.018076 0.201449 7.92076 10.42030 14.72603 0.210497 -0.018076 0.201449 8.03038 8.24349 6.40726 -0.113903 -0.228763 -0.244912 3.68057 11.52340 6.40726 0.113903 0.228763 -0.244912 9.10503 18.11058 14.55004 0.027510 -0.071898 -0.196671 2.60592 1.65631 14.55004 -0.027510 0.071898 -0.196671 8.42833 9.71359 6.60867 -0.099858 0.118923 0.019737 3.28262 10.05330 6.60867 0.099858 -0.118923 0.019737 9.60960 19.56421 14.70804 -0.064165 -0.014875 0.218201 2.10135 0.20268 14.70804 0.064165 0.014875 0.218201 8.52236 14.87778 8.96787 0.106935 -0.079547 0.004371 3.18859 4.88912 8.96787 -0.106935 0.079547 0.004371 3.13675 4.97294 20.18362 0.120866 -0.101320 -0.064434 8.57420 14.79396 20.18362 -0.120866 0.101320 -0.064434 7.48542 4.96605 16.95234 -0.125235 0.144675 0.032542 4.22553 14.80084 16.95234 0.125235 -0.144675 0.032542 4.24505 14.79361 12.06542 -0.101627 0.148713 0.023579 7.46590 4.97328 12.06542 0.101627 -0.148713 0.023579 7.70761 16.10976 8.43326 0.061063 -0.051047 0.119353 4.00334 3.65714 8.43326 -0.061063 0.051047 0.119353 4.05368 3.70882 20.58643 -0.062630 0.159049 -0.153859 7.65728 16.05807 20.58643 0.062630 -0.159049 -0.153859 6.62701 6.22798 16.50127 0.004511 -0.075486 0.089145 5.08394 13.53892 16.50127 -0.004511 0.075486 0.089145 5.06887 13.55679 12.60726 0.036522 -0.122346 0.099406 6.64208 6.21011 12.60726 -0.036522 0.122346 0.099406 3.25592 18.18561 12.33682 0.076251 -0.010160 -0.077164 8.45503 1.58128 12.33682 -0.076251 0.010160 -0.077164 8.48601 1.48953 16.77244 0.128480 -0.073664 -0.067411 3.22494 18.27737 16.77244 -0.128480 0.073664 -0.067411 2.22205 8.33289 20.41159 0.029630 0.027969 0.006133 9.48891 11.43401 20.41159 -0.029630 -0.027969 0.006133 9.54407 11.35040 8.73433 0.260438 0.000814 -0.069872 2.16689 8.41649 8.73433 -0.260438 -0.000814 -0.069872 4.55051 18.88037 12.84492 0.012113 0.075555 0.023923 7.16044 0.88653 12.84492 -0.012113 -0.075555 0.023923 7.08989 0.99001 16.32686 -0.059792 0.055974 -0.002656 4.62106 18.77688 16.32686 0.059792 -0.055974 -0.002656 3.53239 8.95754 20.93559 0.125201 0.056132 -0.018415 8.17856 10.80936 20.93559 -0.125201 -0.056132 -0.018415 8.15094 10.89243 8.30249 -0.103573 0.139442 -0.102670 3.56001 8.87447 8.30249 0.103573 -0.139442 -0.102670 7.70108 18.66103 8.72134 -0.071517 0.038195 -0.012157 4.00987 1.10586 8.72134 0.071517 -0.038195 -0.012157 3.93158 1.14254 20.32863 0.246850 0.032878 -0.114257 7.77938 18.62435 20.32863 -0.246850 -0.032878 -0.114257 6.67066 8.76894 16.83454 -0.192710 0.008753 0.068025 5.04030 10.99796 16.83454 0.192710 -0.008753 0.068025 5.07867 11.04930 12.44040 -0.070048 -0.028152 0.011682 6.63228 8.71760 12.44040 0.070048 0.028152 0.011682 9.18075 18.68928 8.22515 0.055249 -0.203942 -0.076849 2.53020 1.07762 8.22515 -0.055249 0.203942 -0.076849 2.44484 1.01110 20.87612 -0.180456 -0.205086 -0.111868 9.26611 18.75579 20.87612 0.180456 0.205086 -0.111868 8.15601 8.82505 16.30105 0.125344 -0.064691 -0.066532 3.55494 10.94185 16.30105 -0.125344 0.064691 -0.066532 3.59938 10.84627 12.88702 0.016399 -0.034927 -0.041480 8.11157 8.92062 12.88702 -0.016399 0.034927 -0.041480 4.83552 15.81140 8.50043 -0.040174 0.012406 0.054633 6.87543 3.95550 8.50043 0.040174 -0.012406 0.054633 6.86195 4.01678 20.52542 -0.015969 0.077799 -0.034999 4.84900 15.75012 20.52542 0.015969 -0.077799 -0.034999 3.79710 5.93807 16.54448 -0.012079 -0.005629 0.039571 7.91385 13.82883 16.54448 0.012079 0.005629 0.039571 7.91833 13.86857 12.51990 -0.017886 0.028095 0.230986 3.79262 5.89832 12.51990 0.017886 -0.028095 0.230986 4.61529 16.73382 9.74068 0.033430 -0.057050 0.010040 7.09567 3.03308 9.74068 -0.033430 0.057050 0.010040 7.26986 2.96790 19.45107 -0.012175 -0.111416 0.009799 4.44109 16.79900 19.45107 0.012175 0.111416 0.009799 3.54005 6.87626 17.76547 0.078270 -0.123216 0.013421 8.17091 12.89063 17.76547 -0.078270 0.123216 0.013421 8.23859 12.88782 11.36425 0.029482 -0.086172 -0.039163 3.47236 6.87908 11.36425 -0.029482 0.086172 -0.039163 8.38801 5.91684 6.44274 -0.159895 -0.180828 -0.043331 3.32295 13.85005 6.44274 0.159895 0.180828 -0.043331 9.45632 15.77338 14.57833 -0.046463 0.031332 -0.024088 2.25463 3.99352 14.57833 0.046463 -0.031332 -0.024088 9.72047 6.74272 6.74145 -0.193160 0.085792 0.140134 1.99048 13.02418 6.74145 0.193160 -0.085792 0.140134 10.80805 16.60188 14.69030 -0.051733 0.045549 0.087550 0.90290 3.16501 14.69030 0.051733 -0.045549 0.087550 ----------------------------------------------------------------------------------- total drift: 0.000001 -0.000000 0.020725 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.2595166601 eV energy without entropy= -1368.2595166601 energy(sigma->0) = -1368.25951666 d Force = 0.1647077E+00[ 0.154E-02, 0.328E+00] d Energy = 0.1658823E+00-0.117E-02 d Force = 0.5619404E+02[ 0.577E+02, 0.547E+02] d Ewald = 0.5618770E+02 0.634E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1164229E+00 (-0.1999054E+01) number of electron 1120.0000035 magnetization augmentation part 69.9029070 magnetization free energy = -0.134654148278E+04 energy without entropy= -0.134654148278E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4679504E-01 (-0.5666515E-01) number of electron 1120.0000035 magnetization augmentation part 69.8932380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0714 1.0714 free energy = -0.134658827782E+04 energy without entropy= -0.134658827782E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4669030E-02 (-0.1628111E-02) number of electron 1120.0000035 magnetization augmentation part 69.8965965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4966 1.0618 1.9314 free energy = -0.134658360879E+04 energy without entropy= -0.134658360879E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1232252E-02 (-0.7888144E-03) number of electron 1120.0000035 magnetization augmentation part 69.8999031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4479 2.3246 1.0095 1.0095 free energy = -0.134658237654E+04 energy without entropy= -0.134658237654E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.7641241E-04 (-0.1651566E-03) number of electron 1120.0000035 magnetization augmentation part 69.8983617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3571 2.4341 1.1012 1.1012 0.7918 free energy = -0.134658245295E+04 energy without entropy= -0.134658245295E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.3649546E-04 (-0.2928294E-04) number of electron 1120.0000035 magnetization augmentation part 69.8983617 magnetization free energy = -0.134658248945E+04 energy without entropy= -0.134658248945E+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 -39.8340 2 -39.8340 3 -38.0642 4 -38.0642 5 -39.4721 6 -39.4721 7 -37.6389 8 -37.6389 9 -38.1504 10 -38.1504 11 -36.7843 12 -36.7843 13 -36.5235 14 -36.5235 15 -38.6191 16 -38.6191 17 -41.8992 18 -44.5041 19 -44.3355 20 -41.8595 21 -42.3846 22 -42.3846 23 -40.8537 24 -40.8537 25 -42.6559 26 -42.6559 27 -40.9451 28 -40.9451 29 -40.5469 30 -40.5469 31 -42.8034 32 -42.8034 33 -98.3492 34 -98.3492 35 -97.2985 36 -97.2985 37 -95.7400 38 -95.7400 39 -99.3047 40 -99.3047 41 -98.8639 42 -98.8639 43 -95.8344 44 -95.8344 45 -96.7847 46 -96.7847 47 -98.1334 48 -98.1334 49 -97.3995 50 -97.3995 51 -96.4519 52 -96.4519 53 -96.7170 54 -96.7170 55 -95.9400 56 -95.9400 57 -96.0749 58 -96.0749 59 -95.6419 60 -95.6419 61 -93.9772 62 -93.9772 63 -97.4786 64 -97.4786 65 -78.3634 66 -78.3634 67 -75.6354 68 -75.6354 69 -76.2725 70 -76.2725 71 -77.7886 72 -77.7886 73 -77.9235 74 -77.9235 75 -76.7674 76 -76.7674 77 -75.4895 78 -75.4895 79 -78.7529 80 -78.7529 81 -77.8738 82 -77.8738 83 -76.7396 84 -76.7396 85 -75.4024 86 -75.4024 87 -78.7522 88 -78.7522 89 -77.8660 90 -77.8660 91 -77.1547 92 -77.1547 93 -74.9634 94 -74.9634 95 -79.2802 96 -79.2802 97 -78.8934 98 -78.8934 99 -75.2092 100 -75.2092 101 -76.6773 102 -76.6773 103 -77.7117 104 -77.7117 105 -78.4448 106 -78.4448 107 -75.7860 108 -75.7860 109 -76.3856 110 -76.3856 111 -77.8753 112 -77.8753 113 -77.9350 114 -77.9350 115 -76.8777 116 -76.8777 117 -75.4960 118 -75.4960 119 -78.8892 120 -78.8892 121 -78.2538 122 -78.2538 123 -75.2219 124 -75.2219 125 -76.1816 126 -76.1816 127 -77.4577 128 -77.4577 129 -79.9549 130 -79.9549 131 -77.8138 132 -77.8138 133 -79.7910 134 -79.7910 135 -77.6096 136 -77.6096 137 -78.9123 138 -78.9123 139 -76.7692 140 -76.7692 141 -77.4558 142 -77.4558 143 -77.8509 144 -77.8509 145 -77.8344 146 -77.8344 147 -77.1891 148 -77.1891 149 -75.6200 150 -75.6200 151 -79.1101 152 -79.1101 153 -79.1505 154 -79.1505 155 -77.0649 156 -77.0649 157 -77.3559 158 -77.3559 159 -78.4290 160 -78.4290 161 -78.7852 162 -78.7852 163 -77.1132 164 -77.1132 165 -77.1513 166 -77.1513 167 -78.1393 168 -78.1393 169 -78.9519 170 -78.9519 171 -77.6594 172 -77.6594 173 -42.9692 174 -42.9692 175 -41.3230 176 -41.3230 177 -43.5471 178 -43.5471 179 -41.5365 180 -41.5365 181 -42.3743 182 -42.3743 183 -40.7427 184 -40.7427 185 -43.6306 186 -43.6306 187 -41.5323 188 -41.5323 189 -42.5549 190 -42.5549 191 -38.8973 192 -38.8973 193 -40.7482 194 -40.7482 195 -41.0365 196 -41.0365 197 -42.1015 198 -42.1015 199 -41.1055 200 -41.1055 201 -41.2263 202 -41.2263 203 -40.9406 204 -40.9406 205 -41.1233 206 -41.1233 207 -40.5971 208 -40.5971 209 -39.0233 210 -39.0233 211 -42.5439 212 -42.5439 213 -41.4834 214 -41.4834 215 -40.7951 216 -40.7951 217 -38.9818 218 -38.9818 219 -42.7707 220 -42.7707 221 -42.7937 222 -42.7937 223 -41.1170 224 -41.1170 225 -41.0151 226 -41.0151 227 -42.0742 228 -42.0742 229 -42.6579 230 -42.6579 231 -40.0994 232 -40.0994 233 -40.8715 234 -40.8715 235 -41.8612 236 -41.8612 237 -42.2944 238 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14.08911 11.76737 0.074802 0.010967 -0.130524 6.81020 5.67779 11.76737 -0.074802 -0.010967 -0.130524 3.74054 19.05223 12.30590 -0.025110 0.039852 -0.115937 7.97041 0.71467 12.30590 0.025110 -0.039852 -0.115937 7.95512 0.66205 16.67642 -0.071115 0.038426 0.050248 3.75583 19.10485 16.67642 0.071115 -0.038426 0.050248 2.72598 9.18649 20.40692 0.030664 -0.034402 -0.116156 8.98498 10.58040 20.40692 -0.030664 0.034402 -0.116156 9.00239 10.53127 8.64339 -0.073094 0.047657 0.004921 2.70856 9.23563 8.64339 0.073094 -0.047657 0.004921 8.49245 19.23285 8.66850 0.015672 0.020209 0.044190 3.21850 0.53404 8.66850 -0.015672 -0.020209 0.044190 3.17100 0.54336 20.38082 -0.161507 0.087349 0.053839 8.53995 19.22354 20.38082 0.161507 -0.087349 0.053839 7.42218 9.36985 16.66736 0.064173 -0.072195 0.091042 4.28877 10.39705 16.66736 -0.064173 0.072195 0.091042 4.28272 10.51270 12.25897 -0.039085 0.026557 -0.103953 7.42823 9.25420 12.25897 0.039085 -0.026557 -0.103953 4.95125 15.84806 9.48205 0.037698 0.028345 -0.046829 6.75971 3.91884 9.48205 -0.037698 -0.028345 -0.046829 6.74735 3.81557 19.58558 0.016747 -0.042761 -0.049515 4.96360 15.95132 19.58558 -0.016747 0.042761 -0.049515 3.87310 5.97796 17.52077 0.053659 -0.034543 -0.041810 7.83785 13.78894 17.52077 -0.053659 0.034543 -0.041810 7.81239 13.76152 11.52890 0.017716 0.021492 -0.058008 3.89856 6.00537 11.52890 -0.017716 -0.021492 -0.058008 8.77409 6.83469 6.46828 -0.064771 0.084727 -0.005127 2.93686 12.93221 6.46828 0.064771 -0.084727 -0.005127 9.88316 16.64136 14.35016 0.020903 0.023897 0.139475 1.82779 3.12554 14.35016 -0.020903 -0.023897 0.139475 4.00881 17.90776 6.45368 -0.141029 0.059539 -0.186078 7.70214 1.85914 6.45368 0.141029 -0.059539 -0.186078 3.00298 8.02271 14.58192 -0.031830 0.023897 -0.115523 8.70797 11.74419 14.58192 0.031830 -0.023897 -0.115523 4.70481 19.29720 6.54565 -0.109912 0.063423 -0.009670 7.00614 0.46970 6.54565 0.109912 -0.063423 -0.009670 3.78440 9.34763 14.73830 -0.069817 0.069745 0.267358 7.92655 10.41927 14.73830 0.069817 -0.069745 0.267358 8.02468 8.24266 6.39600 -0.115029 -0.098982 -0.232423 3.68627 11.52423 6.39600 0.115029 0.098982 -0.232423 9.10477 18.10984 14.54596 0.025359 -0.023988 -0.204056 2.60618 1.65706 14.54596 -0.025359 0.023988 -0.204056 8.41930 9.71708 6.61278 -0.050639 0.119968 0.039682 3.29165 10.04982 6.61278 0.050639 -0.119968 0.039682 9.60681 19.56371 14.71962 -0.028120 0.001525 0.234337 2.10415 0.20318 14.71962 0.028120 -0.001525 0.234337 8.52484 14.87637 8.96823 0.094033 -0.058215 -0.003211 3.18611 4.89052 8.96823 -0.094033 0.058215 -0.003211 3.13710 4.97154 20.18335 0.087326 -0.063552 -0.010392 8.57385 14.79536 20.18335 -0.087326 0.063552 -0.010392 7.48387 4.96778 16.95121 0.030106 0.010628 -0.044000 4.22708 14.79911 16.95121 -0.030106 -0.010628 -0.044000 4.24424 14.79517 12.06446 -0.025454 0.079921 -0.024937 7.46672 4.97173 12.06446 0.025454 -0.079921 -0.024937 7.70960 16.10932 8.43540 0.062261 0.011311 0.023331 4.00135 3.65758 8.43540 -0.062261 -0.011311 0.023331 4.05392 3.71132 20.58386 0.039843 -0.061970 0.201449 7.65703 16.05557 20.58386 -0.039843 0.061970 0.201449 6.62719 6.22741 16.50287 -0.000053 -0.011962 -0.001072 5.08376 13.53949 16.50287 0.000053 0.011962 -0.001072 5.06851 13.55535 12.60726 0.021334 -0.043007 -0.039521 6.64244 6.21154 12.60726 -0.021334 0.043007 -0.039521 3.25823 18.18365 12.33569 0.060238 -0.015004 -0.082954 8.45273 1.58324 12.33569 -0.060238 0.015004 -0.082954 8.48983 1.48623 16.77089 0.140062 -0.035177 -0.063170 3.22112 18.28067 16.77089 -0.140062 0.035177 -0.063170 2.22492 8.33245 20.41417 -0.007819 0.004580 -0.007862 9.48603 11.43445 20.41417 0.007819 -0.004580 -0.007862 9.55034 11.34662 8.73216 0.184808 -0.088926 -0.077978 2.16061 8.42028 8.73216 -0.184808 0.088926 -0.077978 4.54789 18.88364 12.84752 -0.066222 0.111269 -0.044927 7.16307 0.88325 12.84752 0.066222 -0.111269 -0.044927 7.08844 0.99284 16.32962 -0.030868 0.058650 0.001200 4.62251 18.77406 16.32962 0.030868 -0.058650 0.001200 3.53294 8.95792 20.93813 0.083510 0.087677 -0.071416 8.17801 10.80898 20.93813 -0.083510 -0.087677 -0.071416 8.14901 10.89773 8.30312 -0.008700 0.109583 -0.063416 3.56194 8.86916 8.30312 0.008700 -0.109583 -0.063416 7.69837 18.66387 8.72247 -0.020233 0.081141 -0.013565 4.01258 1.10303 8.72247 0.020233 -0.081141 -0.013565 3.92962 1.14196 20.32631 0.249211 0.070535 -0.092169 7.78133 18.62494 20.32631 -0.249211 -0.070535 -0.092169 6.66793 8.77087 16.83901 -0.114950 0.055121 0.052578 5.04302 10.99603 16.83901 0.114950 -0.055121 0.052578 5.07783 11.04955 12.44401 -0.022006 -0.016291 -0.004905 6.63312 8.71735 12.44401 0.022006 0.016291 -0.004905 9.18095 18.68315 8.22582 -0.054329 -0.098647 0.001436 2.53000 1.08375 8.22582 0.054329 0.098647 0.001436 2.44077 1.00980 20.87534 -0.218776 -0.127996 -0.055862 9.27018 18.75710 20.87534 0.218776 0.127996 -0.055862 8.15784 8.82233 16.30324 0.033763 -0.012356 -0.014385 3.55311 10.94456 16.30324 -0.033763 0.012356 -0.014385 3.60159 10.84451 12.88819 0.043095 -0.072021 -0.088105 8.10936 8.92239 12.88819 -0.043095 0.072021 -0.088105 4.83408 15.81216 8.50080 -0.052649 0.025271 0.006991 6.87687 3.95474 8.50080 0.052649 -0.025271 0.006991 6.86211 4.01979 20.52483 0.014648 0.104617 0.140998 4.84884 15.74711 20.52483 -0.014648 -0.104617 0.140998 3.79656 5.93937 16.54489 -0.017295 -0.003467 -0.022809 7.91439 13.82753 16.54489 0.017295 0.003467 -0.022809 7.91802 13.86911 12.52173 -0.048489 0.011101 -0.018703 3.79293 5.89779 12.52173 0.048489 -0.011101 -0.018703 4.61798 16.73249 9.74236 -0.005478 0.044877 0.029412 7.09298 3.03440 9.74236 0.005478 -0.044877 0.029412 7.27210 2.96542 19.45405 -0.049837 -0.024607 0.039678 4.43885 16.80148 19.45405 0.049837 0.024607 0.039678 3.54246 6.87435 17.76623 0.031102 0.009078 0.042148 8.16849 12.89255 17.76623 -0.031102 -0.009078 0.042148 8.23975 12.88649 11.36416 -0.008163 -0.022850 -0.047919 3.47120 6.88040 11.36416 0.008163 0.022850 -0.047919 8.38538 5.91794 6.44030 -0.052143 0.073157 -0.036869 3.32557 13.84895 6.44030 0.052143 -0.073157 -0.036869 9.45533 15.77559 14.57952 -0.036574 0.041289 -0.027924 2.25562 3.99131 14.57952 0.036574 -0.041289 -0.027924 9.71497 6.74549 6.75375 -0.035009 0.088893 0.166157 1.99598 13.02141 6.75375 0.035009 -0.088893 0.166157 10.80602 16.60333 14.69859 0.019676 0.039295 0.106270 0.90493 3.16357 14.69859 -0.019676 -0.039295 0.106270 ----------------------------------------------------------------------------------- total drift: 0.000001 0.000000 0.123558 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.4123240933 eV energy without entropy= -1368.4123240933 energy(sigma->0) = -1368.41232409 d Force = 0.1527002E+00[ 0.925E-01, 0.213E+00] d Energy = 0.1528074E+00-0.107E-03 d Force = 0.1541812E+02[ 0.155E+02, 0.154E+02] d Ewald = 0.1541751E+02 0.615E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.152807 1 .order -0.152700 -0.212855 -0.092545 (g-gl).g = 0.593E+00 g.g = 0.715E+00 gl.gl = 0.146E+01 g(Force) = 0.715E+00 g(Stress)= 0.000E+00 ortho = 0.404E-02 gamma = 0.40667 trial = 0.29715 opt step = 0.52572 (harmonic = 0.52572) maximal distance =0.02175802 next E = -1368.447811 (d E = -0.18829) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1460830E-01 (-0.1182722E+01) number of electron 1120.0000027 magnetization augmentation part 69.9171939 magnetization free energy = -0.134659706125E+04 energy without entropy= -0.134659706125E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2759949E-01 (-0.3346491E-01) number of electron 1120.0000027 magnetization augmentation part 69.9100910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0603 1.0603 free energy = -0.134662466074E+04 energy without entropy= -0.134662466074E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2761192E-02 (-0.9505336E-03) number of electron 1120.0000027 magnetization augmentation part 69.9129056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5075 1.0666 1.9485 free energy = -0.134662189954E+04 energy without entropy= -0.134662189954E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.8323271E-03 (-0.4649044E-03) number of electron 1120.0000027 magnetization augmentation part 69.9153805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 2.3582 1.0105 1.0105 free energy = -0.134662106722E+04 energy without entropy= -0.134662106722E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3542721E-04 (-0.1065104E-03) number of electron 1120.0000027 magnetization augmentation part 69.9143300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 2.4758 1.0904 1.0904 0.7748 free energy = -0.134662110264E+04 energy without entropy= -0.134662110264E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.1096180E-04 (-0.1659040E-04) number of electron 1120.0000027 magnetization augmentation part 69.9143300 magnetization free energy = -0.134662111361E+04 energy without entropy= -0.134662111361E+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 -39.8204 2 -39.8204 3 -38.0829 4 -38.0829 5 -39.4531 6 -39.4531 7 -37.6623 8 -37.6623 9 -38.1519 10 -38.1519 11 -36.7967 12 -36.7967 13 -36.5182 14 -36.5182 15 -38.6171 16 -38.6171 17 -41.9288 18 -44.4961 19 -44.2965 20 -41.8840 21 -42.3773 22 -42.3773 23 -40.8782 24 -40.8782 25 -42.6804 26 -42.6804 27 -40.9914 28 -40.9914 29 -40.5238 30 -40.5238 31 -42.8049 32 -42.8049 33 -98.3634 34 -98.3634 35 -97.3258 36 -97.3258 37 -95.7189 38 -95.7189 39 -99.2870 40 -99.2870 41 -98.8485 42 -98.8485 43 -95.8489 44 -95.8489 45 -96.7748 46 -96.7748 47 -98.1446 48 -98.1446 49 -97.4128 50 -97.4128 51 -96.4723 52 -96.4723 53 -96.7056 54 -96.7056 55 -95.9531 56 -95.9531 57 -96.0909 58 -96.0909 59 -95.6556 60 -95.6556 61 -93.9711 62 -93.9711 63 -97.4665 64 -97.4665 65 -78.3930 66 -78.3930 67 -75.6591 68 -75.6591 69 -76.1989 70 -76.1989 71 -77.8118 72 -77.8118 73 -77.9405 74 -77.9405 75 -76.8113 76 -76.8113 77 -75.4830 78 -75.4830 79 -78.7167 80 -78.7167 81 -77.8911 82 -77.8911 83 -76.7683 84 -76.7683 85 -75.3708 86 -75.3708 87 -78.7462 88 -78.7462 89 -77.8792 90 -77.8792 91 -77.1903 92 -77.1903 93 -74.9088 94 -74.9088 95 -79.2756 96 -79.2756 97 -78.8392 98 -78.8392 99 -75.2687 100 -75.2687 101 -76.6916 102 -76.6916 103 -77.7332 104 -77.7332 105 -78.4767 106 -78.4767 107 -75.8185 108 -75.8185 109 -76.3572 110 -76.3572 111 -77.8748 112 -77.8748 113 -77.9441 114 -77.9441 115 -76.8813 116 -76.8813 117 -75.5166 118 -75.5166 119 -78.8795 120 -78.8795 121 -78.2113 122 -78.2113 123 -75.1869 124 -75.1869 125 -76.2309 126 -76.2309 127 -77.4579 128 -77.4579 129 -79.9391 130 -79.9391 131 -77.8245 132 -77.8245 133 -79.7786 134 -79.7786 135 -77.6374 136 -77.6374 137 -78.9159 138 -78.9159 139 -76.7884 140 -76.7884 141 -77.4868 142 -77.4868 143 -77.8428 144 -77.8428 145 -77.8579 146 -77.8579 147 -77.2280 148 -77.2280 149 -75.6055 150 -75.6055 151 -79.0914 152 -79.0914 153 -79.1388 154 -79.1388 155 -77.0986 156 -77.0986 157 -77.3364 158 -77.3364 159 -78.4414 160 -78.4414 161 -78.7962 162 -78.7962 163 -77.1201 164 -77.1201 165 -77.1692 166 -77.1692 167 -78.1294 168 -78.1294 169 -78.9452 170 -78.9452 171 -77.6786 172 -77.6786 173 -42.8890 174 -42.8890 175 -41.3335 176 -41.3335 177 -43.4918 178 -43.4918 179 -41.5674 180 -41.5674 181 -42.3324 182 -42.3324 183 -40.7578 184 -40.7578 185 -43.6247 186 -43.6247 187 -41.5641 188 -41.5641 189 -42.5546 190 -42.5546 191 -38.9338 192 -38.9338 193 -40.8353 194 -40.8353 195 -41.0066 196 -41.0066 197 -42.1304 198 -42.1304 199 -41.2099 200 -41.2099 201 -41.2734 202 -41.2734 203 -40.9028 204 -40.9028 205 -41.1445 206 -41.1445 207 -40.6381 208 -40.6381 209 -39.0145 210 -39.0145 211 -42.5077 212 -42.5077 213 -41.4826 214 -41.4826 215 -40.8272 216 -40.8272 217 -38.9415 218 -38.9415 219 -42.7296 220 -42.7296 221 -42.7727 222 -42.7727 223 -41.1573 224 -41.1573 225 -40.9802 226 -40.9802 227 -42.0876 228 -42.0876 229 -42.5970 230 -42.5970 231 -40.1581 232 -40.1581 233 -40.8373 234 -40.8373 235 -41.8636 236 -41.8636 237 -42.3166 238 -42.3166 239 -41.3148 240 -41.3148 241 -40.9715 242 -40.9715 243 -41.2454 244 -41.2454 245 -42.3118 246 -42.3118 247 -39.8823 248 -39.8823 249 -40.4295 250 -40.4295 251 -41.5805 252 -41.5805 253 -42.2638 254 -42.2638 255 -41.2055 256 -41.2055 257 -42.5560 258 -42.5560 259 -41.1895 260 -41.1895 E-fermi : -1.1567 XC(G=0): -5.0842 alpha+bet : -4.2727 Fermi energy: -1.1567417937 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.5411 2.00000 2 -32.5411 2.00000 3 -32.1943 2.00000 4 -32.1943 2.00000 5 -31.3512 2.00000 6 -31.3512 2.00000 7 -30.8871 2.00000 8 -30.8871 2.00000 9 -30.8043 2.00000 10 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2.88113 0.70342 14.41142 0.050204 0.044699 0.223517 7.82902 15.51905 9.23520 0.093958 -0.123788 0.069943 3.88193 4.24784 9.23520 -0.093958 0.123788 0.069943 3.79590 4.23703 19.82137 -0.030464 0.215091 -0.417681 7.91505 15.52987 19.82137 0.030464 -0.215091 -0.417681 6.79113 5.61405 17.24988 -0.074041 0.006370 0.079948 4.91982 14.15285 17.24988 0.074041 -0.006370 0.079948 4.90243 14.08977 11.76366 0.017454 -0.016401 0.037827 6.80852 5.67713 11.76366 -0.017454 0.016401 0.037827 3.73872 19.05272 12.30337 0.042827 0.008662 -0.056089 7.97223 0.71418 12.30337 -0.042827 -0.008662 -0.056089 7.95421 0.66248 16.67793 -0.098740 0.017501 0.034219 3.75674 19.10442 16.67793 0.098740 -0.017501 0.034219 2.72582 9.18695 20.40643 0.092050 -0.052204 -0.048036 8.98514 10.57995 20.40643 -0.092050 0.052204 -0.048036 9.00100 10.53004 8.64381 -0.087479 0.131928 -0.017801 2.70996 9.23686 8.64381 0.087479 -0.131928 -0.017801 8.49199 19.23456 8.66808 0.075511 -0.084802 -0.008914 3.21896 0.53233 8.66808 -0.075511 0.084802 -0.008914 3.16833 0.54553 20.38227 -0.132828 0.000053 -0.008756 8.54262 19.22136 20.38227 0.132828 -0.000053 -0.008756 7.42241 9.37006 16.66828 0.068801 -0.136139 0.064415 4.28855 10.39684 16.66828 -0.068801 0.136139 0.064415 4.28323 10.51422 12.25547 -0.083736 0.054422 -0.047397 7.42773 9.25268 12.25547 0.083736 -0.054422 -0.047397 4.95099 15.84939 9.48114 0.089850 -0.065856 -0.022092 6.75997 3.91751 9.48114 -0.089850 0.065856 -0.022092 6.74715 3.81469 19.58879 0.014525 -0.112020 -0.217329 4.96380 15.95221 19.58879 -0.014525 0.112020 -0.217329 3.87291 5.97892 17.51999 0.104312 -0.152733 0.000354 7.83805 13.78798 17.51999 -0.104312 0.152733 0.000354 7.81132 13.76209 11.52495 0.091068 -0.022021 0.163805 3.89963 6.00481 11.52495 -0.091068 0.022021 0.163805 8.77566 6.83971 6.46791 -0.279017 -0.118397 -0.046808 2.93529 12.92719 6.46791 0.279017 0.118397 -0.046808 9.88606 16.64056 14.34731 -0.042863 0.027078 0.125085 1.82489 3.12634 14.34731 0.042863 -0.027078 0.125085 4.00419 17.90595 6.44916 -0.182610 0.291473 -0.226199 7.70677 1.86095 6.44916 0.182610 -0.291473 -0.226199 3.00155 8.02358 14.58130 -0.021617 0.037480 -0.116750 8.70940 11.74332 14.58130 0.021617 -0.037480 -0.116750 4.70002 19.30177 6.54707 -0.251456 -0.001921 -0.055491 7.01094 0.46513 6.54707 0.251456 0.001921 -0.055491 3.77995 9.34842 14.74774 0.032404 0.108327 0.320077 7.93100 10.41848 14.74774 -0.032404 -0.108327 0.320077 8.02030 8.24202 6.38733 -0.115872 0.001391 -0.219353 3.69065 11.52487 6.38733 0.115872 -0.001391 -0.219353 9.10458 18.10927 14.54283 0.023793 0.013323 -0.208497 2.60638 1.65763 14.54283 -0.023793 -0.013323 -0.208497 8.41235 9.71975 6.61593 -0.012996 0.120288 0.055230 3.29861 10.04714 6.61593 0.012996 -0.120288 0.055230 9.60465 19.56333 14.72853 -0.001661 0.012503 0.247211 2.10630 0.20357 14.72853 0.001661 -0.012503 0.247211 8.52674 14.87530 8.96852 0.083926 -0.041858 -0.008390 3.18421 4.89160 8.96852 -0.083926 0.041858 -0.008390 3.13738 4.97047 20.18314 0.058398 -0.030984 0.032758 8.57357 14.79643 20.18314 -0.058398 0.030984 0.032758 7.48268 4.96912 16.95034 0.155808 -0.097880 -0.104779 4.22827 14.79778 16.95034 -0.155808 0.097880 -0.104779 4.24361 14.79636 12.06372 0.032849 0.027730 -0.061887 7.46734 4.97054 12.06372 -0.032849 -0.027730 -0.061887 7.71114 16.10898 8.43705 0.063484 0.060520 -0.051623 3.99982 3.65792 8.43705 -0.063484 -0.060520 -0.051623 4.05411 3.71325 20.58189 0.124326 -0.242268 0.487024 7.65684 16.05365 20.58189 -0.124326 0.242268 0.487024 6.62732 6.22697 16.50411 -0.003734 0.037540 -0.068435 5.08363 13.53993 16.50411 0.003734 -0.037540 -0.068435 5.06824 13.55425 12.60725 0.011172 0.014941 -0.141869 6.64271 6.21265 12.60725 -0.011172 -0.014941 -0.141869 3.26000 18.18214 12.33482 0.048071 -0.019270 -0.086957 8.45095 1.58475 12.33482 -0.048071 0.019270 -0.086957 8.49277 1.48368 16.76970 0.148560 -0.007104 -0.059632 3.21818 18.28321 16.76970 -0.148560 0.007104 -0.059632 2.22713 8.33211 20.41615 -0.036031 -0.011378 -0.018133 9.48382 11.43479 20.41615 0.036031 0.011378 -0.018133 9.55517 11.34371 8.73049 0.124593 -0.157873 -0.083695 2.15579 8.42319 8.73049 -0.124593 0.157873 -0.083695 4.54587 18.88616 12.84951 -0.125422 0.137882 -0.097080 7.16509 0.88074 12.84951 0.125422 -0.137882 -0.097080 7.08733 0.99501 16.33175 -0.008655 0.060670 0.004538 4.62363 18.77189 16.33175 0.008655 -0.060670 0.004538 3.53337 8.95820 20.94009 0.052136 0.111816 -0.111821 8.17759 10.80869 20.94009 -0.052136 -0.111816 -0.111821 8.14753 10.90181 8.30361 0.063598 0.086105 -0.033173 3.56342 8.86508 8.30361 -0.063598 -0.086105 -0.033173 7.69629 18.66605 8.72334 0.018628 0.113585 -0.014935 4.01466 1.10084 8.72334 -0.018628 -0.113585 -0.014935 3.92812 1.14151 20.32454 0.250876 0.099730 -0.075381 7.78283 18.62539 20.32454 -0.250876 -0.099730 -0.075381 6.66584 8.77236 16.84244 -0.056061 0.090207 0.041927 5.04512 10.99454 16.84244 0.056061 -0.090207 0.041927 5.07718 11.04974 12.44679 0.013697 -0.008103 -0.018305 6.63377 8.71716 12.44679 -0.013697 0.008103 -0.018305 9.18110 18.67844 8.22634 -0.135304 -0.018515 0.059166 2.52985 1.08846 8.22634 0.135304 0.018515 0.059166 2.43764 1.00880 20.87473 -0.249318 -0.068210 -0.012370 9.27331 18.75810 20.87473 0.249318 0.068210 -0.012370 8.15925 8.82024 16.30493 -0.035461 0.027886 0.026540 3.55171 10.94666 16.30493 0.035461 -0.027886 0.026540 3.60330 10.84315 12.88909 0.063496 -0.100570 -0.124407 8.10765 8.92375 12.88909 -0.063496 0.100570 -0.124407 4.83298 15.81275 8.50109 -0.062231 0.035213 -0.029121 6.87798 3.95415 8.50109 0.062231 -0.035213 -0.029121 6.86224 4.02210 20.52438 0.038607 0.127534 0.277931 4.84871 15.74479 20.52438 -0.038607 -0.127534 0.277931 3.79614 5.94036 16.54521 -0.021263 -0.001489 -0.069658 7.91481 13.82653 16.54521 0.021263 0.001489 -0.069658 7.91778 13.86952 12.52314 -0.071044 -0.000893 -0.200874 3.79317 5.89738 12.52314 0.071044 0.000893 -0.200874 4.62005 16.73148 9.74365 -0.035884 0.124707 0.045114 7.09091 3.03542 9.74365 0.035884 -0.124707 0.045114 7.27382 2.96352 19.45634 -0.079226 0.043042 0.062577 4.43713 16.80338 19.45634 0.079226 -0.043042 0.062577 3.54432 6.87287 17.76682 -0.005638 0.113749 0.065970 8.16663 12.89403 17.76682 0.005638 -0.113749 0.065970 8.24064 12.88547 11.36409 -0.036732 0.025351 -0.055264 3.47031 6.88142 11.36409 0.036732 -0.025351 -0.055264 8.38336 5.91879 6.43843 0.027628 0.258886 -0.031080 3.32759 13.84811 6.43843 -0.027628 -0.258886 -0.031080 9.45456 15.77728 14.58044 -0.028805 0.050488 -0.031241 2.25639 3.98961 14.58044 0.028805 -0.050488 -0.031241 9.71073 6.74762 6.76321 0.080949 0.090414 0.187499 2.00022 13.01927 6.76321 -0.080949 -0.090414 0.187499 10.80446 16.60444 14.70497 0.070890 0.034945 0.121297 0.90650 3.16245 14.70497 -0.070890 -0.034945 0.121297 ----------------------------------------------------------------------------------- total drift: 0.000001 0.000001 0.144290 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.4472425690 eV energy without entropy= -1368.4472425690 energy(sigma->0) = -1368.44724257 d Force = 0.3523256E-01[-0.723E-03, 0.712E-01] d Energy = 0.3491848E-01 0.314E-03 d Force = 0.1194719E+02[ 0.120E+02, 0.119E+02] d Ewald = 0.1194692E+02 0.269E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1140958E+00 (-0.1614416E+01) number of electron 1120.0000020 magnetization augmentation part 69.9172669 magnetization free energy = -0.134673519841E+04 energy without entropy= -0.134673519841E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3925838E-01 (-0.4460081E-01) number of electron 1120.0000020 magnetization augmentation part 69.9146838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9614 0.9614 free energy = -0.134677445678E+04 energy without entropy= -0.134677445678E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2292874E-02 (-0.1094339E-02) number of electron 1120.0000020 magnetization augmentation part 69.9138285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4198 1.0671 1.7725 free energy = -0.134677216391E+04 energy without entropy= -0.134677216391E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.6848691E-03 (-0.6046801E-03) number of electron 1120.0000020 magnetization augmentation part 69.9132187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3300 2.0858 1.0041 0.9001 free energy = -0.134677147904E+04 energy without entropy= -0.134677147904E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.2092498E-04 (-0.1091326E-03) number of electron 1120.0000020 magnetization augmentation part 69.9132184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3309 2.4006 1.0533 1.0533 0.8165 free energy = -0.134677149996E+04 energy without entropy= -0.134677149996E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.1854129E-04 (-0.2738378E-04) number of electron 1120.0000020 magnetization augmentation part 69.9132184 magnetization free energy = -0.134677151850E+04 energy without entropy= -0.134677151850E+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 -39.8105 2 -39.8105 3 -38.0881 4 -38.0881 5 -39.4538 6 -39.4538 7 -37.6617 8 -37.6617 9 -38.1465 10 -38.1465 11 -36.7890 12 -36.7890 13 -36.5154 14 -36.5154 15 -38.6189 16 -38.6189 17 -41.9223 18 -44.4850 19 -44.3021 20 -41.8843 21 -42.3659 22 -42.3659 23 -40.8744 24 -40.8744 25 -42.6645 26 -42.6645 27 -40.9772 28 -40.9772 29 -40.5273 30 -40.5273 31 -42.8084 32 -42.8084 33 -98.3612 34 -98.3612 35 -97.3085 36 -97.3085 37 -95.7288 38 -95.7288 39 -99.2806 40 -99.2806 41 -98.8466 42 -98.8466 43 -95.8393 44 -95.8393 45 -96.7649 46 -96.7649 47 -98.1527 48 -98.1527 49 -97.4204 50 -97.4204 51 -96.4690 52 -96.4690 53 -96.7029 54 -96.7029 55 -95.9555 56 -95.9555 57 -96.1014 58 -96.1014 59 -95.6506 60 -95.6506 61 -93.9695 62 -93.9695 63 -97.4661 64 -97.4661 65 -78.3771 66 -78.3771 67 -75.6399 68 -75.6399 69 -76.2323 70 -76.2323 71 -77.8188 72 -77.8188 73 -77.9407 74 -77.9407 75 -76.7776 76 -76.7776 77 -75.4819 78 -75.4819 79 -78.7248 80 -78.7248 81 -77.8805 82 -77.8805 83 -76.7521 84 -76.7521 85 -75.3761 86 -75.3761 87 -78.7325 88 -78.7325 89 -77.8805 90 -77.8805 91 -77.1747 92 -77.1747 93 -74.9463 94 -74.9463 95 -79.2805 96 -79.2805 97 -78.8319 98 -78.8319 99 -75.2441 100 -75.2441 101 -76.6821 102 -76.6821 103 -77.7407 104 -77.7407 105 -78.4735 106 -78.4735 107 -75.8080 108 -75.8080 109 -76.3560 110 -76.3560 111 -77.8813 112 -77.8813 113 -77.9442 114 -77.9442 115 -76.8751 116 -76.8751 117 -75.5128 118 -75.5128 119 -78.8492 120 -78.8492 121 -78.2116 122 -78.2116 123 -75.2125 124 -75.2125 125 -76.1699 126 -76.1699 127 -77.4682 128 -77.4682 129 -79.9504 130 -79.9504 131 -77.8249 132 -77.8249 133 -79.7772 134 -79.7772 135 -77.6343 136 -77.6343 137 -78.9147 138 -78.9147 139 -76.8012 140 -76.8012 141 -77.4903 142 -77.4903 143 -77.8424 144 -77.8424 145 -77.8658 146 -77.8658 147 -77.2260 148 -77.2260 149 -75.6383 150 -75.6383 151 -79.0767 152 -79.0767 153 -79.1199 154 -79.1199 155 -77.0727 156 -77.0727 157 -77.3207 158 -77.3207 159 -78.4693 160 -78.4693 161 -78.7939 162 -78.7939 163 -77.1109 164 -77.1109 165 -77.1612 166 -77.1612 167 -78.1351 168 -78.1351 169 -78.9514 170 -78.9514 171 -77.6734 172 -77.6734 173 -42.8886 174 -42.8886 175 -41.3491 176 -41.3491 177 -43.5009 178 -43.5009 179 -41.5477 180 -41.5477 181 -42.2978 182 -42.2978 183 -40.7535 184 -40.7535 185 -43.6103 186 -43.6103 187 -41.5524 188 -41.5524 189 -42.5590 190 -42.5590 191 -38.9812 192 -38.9812 193 -40.8645 194 -40.8645 195 -40.9763 196 -40.9763 197 -42.1322 198 -42.1322 199 -41.1452 200 -41.1452 201 -41.2800 202 -41.2800 203 -40.8898 204 -40.8898 205 -41.1482 206 -41.1482 207 -40.6269 208 -40.6269 209 -39.0383 210 -39.0383 211 -42.4899 212 -42.4899 213 -41.4898 214 -41.4898 215 -40.8235 216 -40.8235 217 -38.9675 218 -38.9675 219 -42.7103 220 -42.7103 221 -42.7532 222 -42.7532 223 -41.0884 224 -41.0884 225 -40.9512 226 -40.9512 227 -42.1076 228 -42.1076 229 -42.5653 230 -42.5653 231 -40.1499 232 -40.1499 233 -40.8234 234 -40.8234 235 -41.9027 236 -41.9027 237 -42.3273 238 -42.3273 239 -41.2633 240 -41.2633 241 -40.9639 242 -40.9639 243 -41.2429 244 -41.2429 245 -42.3063 246 -42.3063 247 -39.8754 248 -39.8754 249 -40.4162 250 -40.4162 251 -41.5717 252 -41.5717 253 -42.2758 254 -42.2758 255 -41.2077 256 -41.2077 257 -42.5223 258 -42.5223 259 -41.1736 260 -41.1736 E-fermi : -1.1696 XC(G=0): -5.0793 alpha+bet : -4.2727 Fermi energy: -1.1695545896 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.5316 2.00000 2 -32.5316 2.00000 3 -32.1945 2.00000 4 -32.1945 2.00000 5 -31.3530 2.00000 6 -31.3530 2.00000 7 -30.8821 2.00000 8 -30.8821 2.00000 9 -30.8091 2.00000 10 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2.88131 0.70239 14.41600 0.020124 0.039495 0.185585 7.83141 15.51653 9.23400 0.083694 -0.124900 0.094195 3.87954 4.25037 9.23400 -0.083694 0.124900 0.094195 3.79593 4.24016 19.82200 0.102832 -0.001107 -0.206618 7.91502 15.52674 19.82200 -0.102832 0.001107 -0.206618 6.79238 5.61177 17.24744 -0.139656 0.033926 0.128613 4.91857 14.15512 17.24744 0.139656 -0.033926 0.128613 4.90456 14.09030 11.75993 -0.056891 -0.026732 0.184226 6.80639 5.67660 11.75993 0.056891 0.026732 0.184226 3.73722 19.05338 12.29977 0.037749 -0.033606 -0.019711 7.97373 0.71352 12.29977 -0.037749 0.033606 -0.019711 7.95191 0.66320 16.68009 -0.052591 0.026647 0.014082 3.75905 19.10369 16.68009 0.052591 -0.026647 0.014082 2.72683 9.18679 20.40524 0.109106 -0.059915 0.015825 8.98412 10.58010 20.40524 -0.109106 0.059915 0.015825 8.99828 10.53035 8.64405 -0.069002 0.138967 -0.024207 2.71268 9.23655 8.64405 0.069002 -0.138967 -0.024207 8.49245 19.23541 8.66748 0.103336 -0.132634 -0.033011 3.21850 0.53149 8.66748 -0.103336 0.132634 -0.033011 3.16357 0.54800 20.38381 0.103235 0.030267 -0.094649 8.54738 19.21889 20.38381 -0.103235 -0.030267 -0.094649 7.42356 9.36852 16.67015 0.034978 -0.122639 0.075997 4.28739 10.39837 16.67015 -0.034978 0.122639 0.075997 4.28271 10.51665 12.25089 -0.011466 0.064058 -0.011829 7.42824 9.25025 12.25089 0.011466 -0.064058 -0.011829 4.95186 15.85004 9.47983 0.093359 -0.062300 0.026842 6.75909 3.91685 9.47983 -0.093359 0.062300 0.026842 6.74712 3.81224 19.58962 0.013057 -0.023034 -0.033895 4.96383 15.95466 19.58962 -0.013057 0.023034 -0.033895 3.87403 5.97803 17.51910 0.089466 -0.101285 0.039472 7.83692 13.78886 17.51910 -0.089466 0.101285 0.039472 7.81129 13.76245 11.52260 0.138329 -0.056869 0.251045 3.89967 6.00445 11.52260 -0.138329 0.056869 0.251045 8.77383 6.84387 6.46688 -0.223776 -0.144736 -0.030607 2.93713 12.92302 6.46688 0.223776 0.144736 -0.030607 9.88879 16.64001 14.34570 -0.041477 0.059663 0.115458 1.82216 3.12689 14.34570 0.041477 -0.059663 0.115458 3.99657 17.90768 6.44109 -0.169079 0.320969 -0.211582 7.71438 1.85922 6.44109 0.169079 -0.320969 -0.211582 2.99964 8.02505 14.57908 -0.008754 -0.013342 -0.099416 8.71131 11.74185 14.57908 0.008754 0.013342 -0.099416 4.69131 19.30694 6.54796 -0.236307 -0.016324 -0.047349 7.01964 0.45996 6.54796 0.236307 0.016324 -0.047349 3.77532 9.35072 14.76260 -0.006300 0.079781 0.311282 7.93563 10.41618 14.76260 0.006300 -0.079781 0.311282 8.01382 8.24132 6.37464 -0.119627 0.120099 -0.186833 3.69713 11.52558 6.37464 0.119627 -0.120099 -0.186833 9.10466 18.10879 14.53656 0.032107 0.022239 -0.196196 2.60629 1.65811 14.53656 -0.032107 -0.022239 -0.196196 8.40428 9.72435 6.62023 -0.032821 0.068360 0.047158 3.30667 10.04254 6.62023 0.032821 -0.068360 0.047158 9.60219 19.56305 14.74185 -0.012768 -0.004886 0.253777 2.10877 0.20385 14.74185 0.012768 0.004886 0.253777 8.52999 14.87353 8.96872 0.082147 -0.035958 -0.017310 3.18096 4.89336 8.96872 -0.082147 0.035958 -0.017310 3.13845 4.96885 20.18333 0.022383 0.024159 0.059902 8.57250 14.79805 20.18333 -0.022383 -0.024159 0.059902 7.48334 4.96936 16.94799 0.205113 -0.137606 -0.126861 4.22761 14.79753 16.94799 -0.205113 0.137606 -0.126861 4.24333 14.79808 12.06207 0.089548 -0.025341 -0.091968 7.46762 4.96882 12.06207 -0.089548 0.025341 -0.091968 7.71370 16.10938 8.43826 0.076182 0.057575 -0.056450 3.99725 3.65752 8.43826 -0.076182 -0.057575 -0.056450 4.05594 3.71229 20.58595 0.045697 -0.084033 0.255998 7.65501 16.05460 20.58595 -0.045697 0.084033 0.255998 6.62743 6.22695 16.50463 -0.001460 0.054341 -0.092502 5.08352 13.53994 16.50463 0.001460 -0.054341 -0.092502 5.06807 13.55319 12.60541 0.006018 0.052887 -0.201402 6.64288 6.21371 12.60541 -0.006018 -0.052887 -0.201402 3.26263 18.18018 12.33270 0.040317 -0.008841 -0.089187 8.44832 1.58672 12.33270 -0.040317 0.008841 -0.089187 8.49803 1.48071 16.76758 0.113588 -0.030121 -0.057932 3.21292 18.28619 16.76758 -0.113588 0.030121 -0.057932 2.22917 8.33158 20.41816 -0.050849 -0.034609 -0.017146 9.48178 11.43532 20.41816 0.050849 0.034609 -0.017146 9.56226 11.33836 8.72752 0.080100 -0.184947 -0.081628 2.14869 8.42854 8.72752 -0.080100 0.184947 -0.081628 4.54195 18.89080 12.85053 -0.122203 0.153051 -0.096016 7.16901 0.87609 12.85053 0.122203 -0.153051 -0.096016 7.08595 0.99826 16.33422 -0.011289 0.075955 0.008687 4.62500 18.76864 16.33422 0.011289 -0.075955 0.008687 3.53452 8.95998 20.94086 0.026906 0.119763 -0.126996 8.17643 10.80692 20.94086 -0.026906 -0.119763 -0.126996 8.14667 10.90756 8.30373 0.094271 0.089627 -0.019190 3.56428 8.85934 8.30373 -0.094271 -0.089627 -0.019190 7.69417 18.67000 8.72413 0.033740 0.126013 -0.012511 4.01679 1.09690 8.72413 -0.033740 -0.126013 -0.012511 3.92967 1.14229 20.32154 0.054806 -0.008170 -0.037079 7.78129 18.62461 20.32154 -0.054806 0.008170 -0.037079 6.66273 8.77522 16.84689 0.001529 0.104686 0.029056 5.04822 10.99168 16.84689 -0.001529 -0.104686 0.029056 5.07662 11.04985 12.44971 0.023291 -0.015701 -0.032063 6.63433 8.71705 12.44971 -0.023291 0.015701 -0.032063 9.17952 18.67285 8.22770 -0.171352 0.017459 0.087917 2.53143 1.09405 8.22770 0.171352 -0.017459 0.087917 2.43086 1.00678 20.87389 -0.280165 0.013323 0.029627 9.28009 18.76012 20.87389 0.280165 -0.013323 0.029627 8.16038 8.81823 16.30719 -0.058999 0.013284 0.036087 3.55057 10.94867 16.30719 0.058999 -0.013284 0.036087 3.60606 10.84031 12.88850 0.007052 -0.093454 -0.087212 8.10490 8.92659 12.88850 -0.007052 0.093454 -0.087212 4.83091 15.81387 8.50104 -0.066825 0.042810 -0.060558 6.88004 3.95303 8.50104 0.066825 -0.042810 -0.060558 6.86288 4.02639 20.52746 0.019991 0.076407 0.091062 4.84807 15.74051 20.52746 -0.019991 -0.076407 0.091062 3.79539 5.94148 16.54467 -0.023811 -0.004246 -0.085766 7.91556 13.82542 16.54467 0.023811 0.004246 -0.085766 7.91658 13.86997 12.52213 -0.072904 -0.007477 -0.245582 3.79437 5.89693 12.52213 0.072904 0.007477 -0.245582 4.62193 16.73194 9.74571 -0.027319 0.108084 0.029183 7.08902 3.03496 9.74571 0.027319 -0.108084 0.029183 7.27474 2.96191 19.45975 -0.071591 0.016980 0.064311 4.43621 16.80499 19.45975 0.071591 -0.016980 0.064311 3.54636 6.87267 17.76833 0.010897 0.068308 0.053731 8.16459 12.89423 17.76833 -0.010897 -0.068308 0.053731 8.24118 12.88464 11.36329 -0.052655 0.057683 -0.053346 3.46978 6.88226 11.36329 0.052655 -0.057683 -0.053346 8.38143 5.92311 6.43589 0.032495 0.267328 -0.029358 3.32952 13.84379 6.43589 -0.032495 -0.267328 -0.029358 9.45332 15.77986 14.58108 -0.028707 0.033412 -0.020290 2.25763 3.98703 14.58108 0.028707 -0.033412 -0.020290 9.70698 6.75122 6.77638 0.005353 0.103201 0.148426 2.00398 13.01568 6.77638 -0.005353 -0.103201 0.148426 10.80360 16.60616 14.71379 0.068331 0.027634 0.120857 0.90735 3.16074 14.71379 -0.068331 -0.027634 0.120857 ----------------------------------------------------------------------------------- total drift: 0.000001 0.000001 0.082735 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.5988507949 eV energy without entropy= -1368.5988507949 energy(sigma->0) = -1368.59885079 d Force = 0.1507356E+00[ 0.123E+00, 0.179E+00] d Energy = 0.1516082E+00-0.873E-03 d Force = 0.3968183E+01[ 0.414E+01, 0.380E+01] d Ewald = 0.3968545E+01-0.362E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.151608 1 .order -0.150736 -0.178547 -0.122924 (g-gl).g = 0.691E+00 g.g = 0.668E+00 gl.gl = 0.715E+00 g(Force) = 0.668E+00 g(Stress)= 0.000E+00 ortho =-0.316E-02 gamma = 0.96631 trial = 0.26855 opt step = 0.73982 (harmonic = 0.86203) maximal distance =0.04094476 next E = -1368.711427 (d E = -0.26418) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1847669E-01 (-0.4971398E+01) number of electron 1120.0000028 magnetization augmentation part 69.9203502 magnetization free energy = -0.134678997665E+04 energy without entropy= -0.134678997665E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1215542E+00 (-0.1384030E+00) number of electron 1120.0000029 magnetization augmentation part 69.9168183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9630 0.9630 free energy = -0.134691153088E+04 energy without entropy= -0.134691153088E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.7312938E-02 (-0.3406534E-02) number of electron 1120.0000029 magnetization augmentation part 69.9124373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4178 1.0678 1.7679 free energy = -0.134690421795E+04 energy without entropy= -0.134690421795E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2422720E-02 (-0.1848889E-02) number of electron 1120.0000029 magnetization augmentation part 69.9102207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 2.1060 0.9762 0.9373 free energy = -0.134690179523E+04 energy without entropy= -0.134690179523E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1356142E-04 (-0.3469191E-03) number of electron 1120.0000029 magnetization augmentation part 69.9102012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3284 2.3920 1.0523 1.0523 0.8173 free energy = -0.134690178166E+04 energy without entropy= -0.134690178166E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.1051830E-04 (-0.8474556E-04) number of electron 1120.0000029 magnetization augmentation part 69.9102012 magnetization free energy = -0.134690177115E+04 energy without entropy= -0.134690177115E+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 -39.7969 2 -39.7969 3 -38.0898 4 -38.0898 5 -39.4602 6 -39.4602 7 -37.6557 8 -37.6557 9 -38.1356 10 -38.1356 11 -36.7668 12 -36.7668 13 -36.5128 14 -36.5128 15 -38.6236 16 -38.6236 17 -41.8991 18 -44.4672 19 -44.3155 20 -41.8818 21 -42.3457 22 -42.3457 23 -40.8634 24 -40.8634 25 -42.6331 26 -42.6331 27 -40.9357 28 -40.9357 29 -40.5418 30 -40.5418 31 -42.8157 32 -42.8157 33 -98.3539 34 -98.3539 35 -97.2654 36 -97.2654 37 -95.7517 38 -95.7517 39 -99.2704 40 -99.2704 41 -98.8413 42 -98.8413 43 -95.8083 44 -95.8083 45 -96.7486 46 -96.7486 47 -98.1665 48 -98.1665 49 -97.4374 50 -97.4374 51 -96.4592 52 -96.4592 53 -96.7008 54 -96.7008 55 -95.9567 56 -95.9567 57 -96.1174 58 -96.1174 59 -95.6342 60 -95.6342 61 -93.9693 62 -93.9693 63 -97.4690 64 -97.4690 65 -78.3484 66 -78.3484 67 -75.5926 68 -75.5926 69 -76.2937 70 -76.2937 71 -77.8313 72 -77.8313 73 -77.9377 74 -77.9377 75 -76.7049 76 -76.7049 77 -75.4855 78 -75.4855 79 -78.7401 80 -78.7401 81 -77.8586 82 -77.8586 83 -76.7099 84 -76.7099 85 -75.3908 86 -75.3908 87 -78.7100 88 -78.7100 89 -77.8778 90 -77.8778 91 -77.1362 92 -77.1362 93 -75.0214 94 -75.0214 95 -79.2930 96 -79.2930 97 -78.8204 98 -78.8204 99 -75.1853 100 -75.1853 101 -76.6661 102 -76.6661 103 -77.7528 104 -77.7528 105 -78.4661 106 -78.4661 107 -75.7745 108 -75.7745 109 -76.3547 110 -76.3547 111 -77.8924 112 -77.8924 113 -77.9414 114 -77.9414 115 -76.8531 116 -76.8531 117 -75.5116 118 -75.5116 119 -78.7978 120 -78.7978 121 -78.2121 122 -78.2121 123 -75.2471 124 -75.2471 125 -76.0630 126 -76.0630 127 -77.4856 128 -77.4856 129 -79.9755 130 -79.9755 131 -77.8221 132 -77.8221 133 -79.7788 134 -79.7788 135 -77.6179 136 -77.6179 137 -78.9142 138 -78.9142 139 -76.8169 140 -76.8169 141 -77.4910 142 -77.4910 143 -77.8401 144 -77.8401 145 -77.8758 146 -77.8758 147 -77.2102 148 -77.2102 149 -75.7061 150 -75.7061 151 -79.0544 152 -79.0544 153 -79.0876 154 -79.0876 155 -77.0093 156 -77.0093 157 -77.2957 158 -77.2957 159 -78.5186 160 -78.5186 161 -78.7900 162 -78.7900 163 -77.0865 164 -77.0865 165 -77.1435 166 -77.1435 167 -78.1442 168 -78.1442 169 -78.9657 170 -78.9657 171 -77.6566 172 -77.6566 173 -42.8923 174 -42.8923 175 -41.3727 176 -41.3727 177 -43.5227 178 -43.5227 179 -41.5024 180 -41.5024 181 -42.2405 182 -42.2405 183 -40.7328 184 -40.7328 185 -43.5899 186 -43.5899 187 -41.5169 188 -41.5169 189 -42.5694 190 -42.5694 191 -39.0657 192 -39.0657 193 -40.9092 194 -40.9092 195 -40.9231 196 -40.9231 197 -42.1369 198 -42.1369 199 -41.0323 200 -41.0323 201 -41.2856 202 -41.2856 203 -40.8662 204 -40.8662 205 -41.1501 206 -41.1501 207 -40.5919 208 -40.5919 209 -39.0906 210 -39.0906 211 -42.4593 212 -42.4593 213 -41.4959 214 -41.4959 215 -40.8033 216 -40.8033 217 -39.0259 218 -39.0259 219 -42.6794 220 -42.6794 221 -42.7187 222 -42.7187 223 -40.9509 224 -40.9509 225 -40.9034 226 -40.9034 227 -42.1407 228 -42.1407 229 -42.5096 230 -42.5096 231 -40.1163 232 -40.1163 233 -40.8021 234 -40.8021 235 -41.9707 236 -41.9707 237 -42.3462 238 -42.3462 239 -41.1671 240 -41.1671 241 -40.9464 242 -40.9464 243 -41.2380 244 -41.2380 245 -42.2956 246 -42.2956 247 -39.8541 248 -39.8541 249 -40.3899 250 -40.3899 251 -41.5560 252 -41.5560 253 -42.3011 254 -42.3011 255 -41.2038 256 -41.2038 257 -42.4623 258 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-0.001830 3.83094 18.89588 6.27106 0.119489 -0.229307 0.141744 7.88001 0.87101 6.27106 -0.119489 0.229307 0.141744 2.96378 8.98703 14.36883 -0.031848 0.212351 0.101367 8.74718 10.77987 14.36883 0.031848 -0.212351 0.101367 7.65254 9.21080 6.24604 0.056687 -0.267592 0.100666 4.05842 10.55610 6.24604 -0.056687 0.267592 0.100666 8.82932 19.06630 14.42404 0.028852 -0.033255 0.135039 2.88163 0.70059 14.42404 -0.028852 0.033255 0.135039 7.83560 15.51210 9.23189 0.038993 -0.120314 0.131989 3.87535 4.25480 9.23189 -0.038993 0.120314 0.131989 3.79597 4.24566 19.82311 0.319802 -0.380530 0.131069 7.91498 15.52123 19.82311 -0.319802 0.380530 0.131069 6.79457 5.60779 17.24317 -0.227108 0.066130 0.225360 4.91638 14.15911 17.24317 0.227108 -0.066130 0.225360 4.90830 14.09124 11.75339 -0.171878 -0.040914 0.447911 6.80265 5.67565 11.75339 0.171878 0.040914 0.447911 3.73458 19.05454 12.29344 0.019974 -0.102103 0.043334 7.97638 0.71236 12.29344 -0.019974 0.102103 0.043334 7.94785 0.66447 16.68387 0.016501 0.049534 -0.012077 3.76310 19.10243 16.68387 -0.016501 -0.049534 -0.012077 2.72860 9.18652 20.40316 0.142450 -0.076833 0.126675 8.98235 10.58038 20.40316 -0.142450 0.076833 0.126675 8.99350 10.53090 8.64448 -0.027620 0.167307 -0.029032 2.71745 9.23600 8.64448 0.027620 -0.167307 -0.029032 8.49326 19.23689 8.66644 0.139835 -0.223647 -0.079603 3.21769 0.53001 8.66644 -0.139835 0.223647 -0.079603 3.15523 0.55234 20.38651 0.501904 0.089098 -0.253260 8.55572 19.21456 20.38651 -0.501904 -0.089098 -0.253260 7.42558 9.36584 16.67345 -0.009772 -0.103336 0.087733 4.28537 10.40106 16.67345 0.009772 0.103336 0.087733 4.28181 10.52091 12.24285 0.125281 0.107299 0.029824 7.42914 9.24598 12.24285 -0.125281 -0.107299 0.029824 4.95338 15.85119 9.47752 0.096423 -0.032953 0.118334 6.75757 3.91570 9.47752 -0.096423 0.032953 0.118334 6.74706 3.80793 19.59107 0.003607 0.128758 0.282387 4.96389 15.95897 19.59107 -0.003607 -0.128758 0.282387 3.87601 5.97648 17.51754 0.069641 -0.013876 0.097615 7.83494 13.79042 17.51754 -0.069641 0.013876 0.097615 7.81123 13.76308 11.51846 0.207901 -0.117612 0.390233 3.89973 6.00382 11.51846 -0.207901 0.117612 0.390233 8.77061 6.85118 6.46508 -0.121483 -0.180249 0.011791 2.94034 12.91571 6.46508 0.121483 0.180249 0.011791 9.89359 16.63903 14.34287 -0.041088 0.107892 0.100631 1.81737 3.12787 14.34287 0.041088 -0.107892 0.100631 3.98320 17.91071 6.42694 -0.146283 0.377876 -0.185778 7.72775 1.85619 6.42694 0.146283 -0.377876 -0.185778 2.99630 8.02763 14.57518 0.013819 -0.102828 -0.069284 8.71465 11.73927 14.57518 -0.013819 0.102828 -0.069284 4.67603 19.31601 6.54953 -0.211466 -0.042739 -0.032974 7.03492 0.45089 6.54953 0.211466 0.042739 -0.032974 3.76719 9.35476 14.78869 -0.092045 0.020156 0.282518 7.94376 10.41214 14.78869 0.092045 -0.020156 0.282518 8.00245 8.24008 6.35239 -0.127834 0.333653 -0.120108 3.70850 11.52682 6.35239 0.127834 -0.333653 -0.120108 9.10481 18.10795 14.52557 0.045281 0.050665 -0.174267 2.60615 1.65895 14.52557 -0.045281 -0.050665 -0.174267 8.39014 9.73243 6.62778 -0.065278 -0.021792 0.031807 3.32081 10.03447 6.62778 0.065278 0.021792 0.031807 9.59786 19.56257 14.76522 -0.039495 -0.042214 0.260582 2.11309 0.20433 14.76522 0.039495 0.042214 0.260582 8.53569 14.87043 8.96909 0.078883 -0.024992 -0.032010 3.17526 4.89646 8.96909 -0.078883 0.024992 -0.032010 3.14032 4.96601 20.18366 -0.043582 0.121581 0.109193 8.57063 14.80089 20.18366 0.043582 -0.121581 0.109193 7.48450 4.96979 16.94387 0.296233 -0.211265 -0.167820 4.22645 14.79710 16.94387 -0.296233 0.211265 -0.167820 4.24283 14.80109 12.05919 0.184285 -0.111719 -0.142292 7.46812 4.96581 12.05919 -0.184285 0.111719 -0.142292 7.71820 16.11008 8.44037 0.098314 0.051964 -0.063597 3.99275 3.65682 8.44037 -0.098314 -0.051964 -0.063597 4.05915 3.71062 20.59309 -0.084725 0.176956 -0.125100 7.65180 16.05628 20.59309 0.084725 -0.176956 -0.125100 6.62761 6.22693 16.50553 0.002896 0.082448 -0.132729 5.08334 13.53997 16.50553 -0.002896 -0.082448 -0.132729 5.06778 13.55133 12.60217 -0.001749 0.118876 -0.303495 6.64317 6.21557 12.60217 0.001749 -0.118876 -0.303495 3.26725 18.17673 12.32899 0.029689 0.014338 -0.092481 8.44370 1.59016 12.32899 -0.029689 -0.014338 -0.092481 8.50727 1.47548 16.76384 0.046473 -0.076855 -0.053556 3.20368 18.29142 16.76384 -0.046473 0.076855 -0.053556 2.23275 8.33065 20.42170 -0.077841 -0.077875 -0.014387 9.47820 11.43625 20.42170 0.077841 0.077875 -0.014387 9.57471 11.32897 8.72229 -0.007745 -0.241740 -0.076879 2.13624 8.43793 8.72229 0.007745 0.241740 -0.076879 4.53507 18.89895 12.85230 -0.119172 0.180715 -0.095317 7.17588 0.86794 12.85230 0.119172 -0.180715 -0.095317 7.08353 1.00396 16.33856 -0.015251 0.101849 0.016724 4.62742 18.76293 16.33856 0.015251 -0.101849 0.016724 3.53656 8.96309 20.94221 -0.017865 0.133285 -0.153623 8.17440 10.80380 20.94221 0.017865 -0.133285 -0.153623 8.14517 10.91765 8.30395 0.150233 0.094128 0.005781 3.56578 8.84925 8.30395 -0.150233 -0.094128 0.005781 7.69044 18.67693 8.72553 0.060387 0.148061 -0.008119 4.02051 1.08997 8.72553 -0.060387 -0.148061 -0.008119 3.93238 1.14365 20.31628 -0.280966 -0.188266 0.031920 7.77858 18.62324 20.31628 0.280966 0.188266 0.031920 6.65728 8.78023 16.85469 0.106389 0.130256 0.003808 5.05367 10.98666 16.85469 -0.106389 -0.130256 0.003808 5.07565 11.05005 12.45483 0.035491 -0.031533 -0.057955 6.63531 8.71685 12.45483 -0.035491 0.031533 -0.057955 9.17675 18.66304 8.23007 -0.237010 0.084943 0.140285 2.53420 1.10386 8.23007 0.237010 -0.084943 0.140285 2.41896 1.00323 20.87241 -0.337640 0.154582 0.104023 9.29199 18.76367 20.87241 0.337640 -0.154582 0.104023 8.16238 8.81470 16.31116 -0.099926 -0.012521 0.051863 3.54857 10.95220 16.31116 0.099926 0.012521 0.051863 3.61089 10.83532 12.88746 -0.089567 -0.083609 -0.023402 8.10006 8.93158 12.88746 0.089567 0.083609 -0.023402 4.82729 15.81583 8.50095 -0.075169 0.056482 -0.113575 6.88366 3.95106 8.50095 0.075169 -0.056482 -0.113575 6.86402 4.03390 20.53288 -0.011834 -0.018564 -0.227128 4.84694 15.73300 20.53288 0.011834 0.018564 -0.227128 3.79407 5.94343 16.54372 -0.028296 -0.009706 -0.113765 7.91688 13.82347 16.54372 0.028296 0.009706 -0.113765 7.91449 13.87077 12.52036 -0.075775 -0.018809 -0.321974 3.79646 5.89613 12.52036 0.075775 0.018809 -0.321974 4.62524 16.73275 9.74931 -0.011873 0.078688 0.001360 7.08571 3.03415 9.74931 0.011873 -0.078688 0.001360 7.27637 2.95909 19.46574 -0.056110 -0.032418 0.067840 4.43459 16.80780 19.46574 0.056110 0.032418 0.067840 3.54994 6.87231 17.77100 0.039927 -0.012696 0.031193 8.16101 12.89458 17.77100 -0.039927 0.012696 0.031193 8.24211 12.88318 11.36189 -0.080243 0.114368 -0.049212 3.46884 6.88371 11.36189 0.080243 -0.114368 -0.049212 8.37803 5.93068 6.43145 0.041578 0.282632 -0.026301 3.33292 13.83622 6.43145 -0.041578 -0.282632 -0.026301 9.45114 15.78439 14.58220 -0.027398 0.008511 -0.001634 2.25981 3.98250 14.58220 0.027398 -0.008511 -0.001634 9.70038 6.75752 6.79949 -0.137188 0.127453 0.069888 2.01057 13.00937 6.79949 0.137188 -0.127453 0.069888 10.80210 16.60917 14.72925 0.053607 0.015859 0.115103 0.90886 3.15773 14.72925 -0.053607 -0.015859 0.115103 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000001 -0.109062 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.7304835718 eV energy without entropy= -1368.7304835718 energy(sigma->0) = -1368.73048357 d Force = 0.1301537E+00[ 0.446E-01, 0.216E+00] d Energy = 0.1316328E+00-0.148E-02 d Force = 0.7769143E+01[ 0.828E+01, 0.726E+01] d Ewald = 0.7771370E+01-0.223E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1091367E+00 (-0.2434628E+01) number of electron 1120.0000069 magnetization augmentation part 69.9191992 magnetization free energy = -0.134701091832E+04 energy without entropy= -0.134701091832E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5998567E-01 (-0.7273858E-01) number of electron 1120.0000069 magnetization augmentation part 69.9314077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9370 0.9370 free energy = -0.134707090399E+04 energy without entropy= -0.134707090399E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.5050680E-02 (-0.2438743E-02) number of electron 1120.0000069 magnetization augmentation part 69.9196067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4191 1.0583 1.7799 free energy = -0.134706585331E+04 energy without entropy= -0.134706585331E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1538348E-02 (-0.1364451E-02) number of electron 1120.0000069 magnetization augmentation part 69.9130328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 2.1528 0.9608 0.9608 free energy = -0.134706431496E+04 energy without entropy= -0.134706431496E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.6247086E-04 (-0.2710829E-03) number of electron 1120.0000069 magnetization augmentation part 69.9146735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3418 2.4647 1.0520 1.0520 0.7986 free energy = -0.134706425249E+04 energy without entropy= -0.134706425249E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.2047129E-04 (-0.6994146E-04) number of electron 1120.0000069 magnetization augmentation part 69.9146735 magnetization free energy = -0.134706427296E+04 energy without entropy= -0.134706427296E+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 -39.7972 2 -39.7972 3 -38.0865 4 -38.0865 5 -39.4709 6 -39.4709 7 -37.6600 8 -37.6600 9 -38.1459 10 -38.1459 11 -36.7570 12 -36.7570 13 -36.5040 14 -36.5040 15 -38.6470 16 -38.6470 17 -41.8652 18 -44.4269 19 -44.3231 20 -41.8363 21 -42.3871 22 -42.3871 23 -40.8257 24 -40.8257 25 -42.6394 26 -42.6394 27 -40.9072 28 -40.9072 29 -40.5234 30 -40.5234 31 -42.8199 32 -42.8199 33 -98.3671 34 -98.3671 35 -97.2255 36 -97.2255 37 -95.7562 38 -95.7562 39 -99.2888 40 -99.2888 41 -98.8705 42 -98.8705 43 -95.8416 44 -95.8416 45 -96.7267 46 -96.7267 47 -98.1740 48 -98.1740 49 -97.4328 50 -97.4328 51 -96.4461 52 -96.4461 53 -96.7126 54 -96.7126 55 -95.9321 56 -95.9321 57 -96.1261 58 -96.1261 59 -95.6418 60 -95.6418 61 -93.9781 62 -93.9781 63 -97.4687 64 -97.4687 65 -78.3964 66 -78.3964 67 -75.6255 68 -75.6255 69 -76.2340 70 -76.2340 71 -77.8201 72 -77.8201 73 -77.9426 74 -77.9426 75 -76.6858 76 -76.6858 77 -75.5029 78 -75.5029 79 -78.7445 80 -78.7445 81 -77.8753 82 -77.8753 83 -76.6736 84 -76.6736 85 -75.4328 86 -75.4328 87 -78.7397 88 -78.7397 89 -77.8960 90 -77.8960 91 -77.0653 92 -77.0653 93 -74.9761 94 -74.9761 95 -79.2488 96 -79.2488 97 -78.8438 98 -78.8438 99 -75.2247 100 -75.2247 101 -76.5969 102 -76.5969 103 -77.7613 104 -77.7613 105 -78.4824 106 -78.4824 107 -75.7902 108 -75.7902 109 -76.3384 110 -76.3384 111 -77.8996 112 -77.8996 113 -77.9548 114 -77.9548 115 -76.8117 116 -76.8117 117 -75.4980 118 -75.4980 119 -78.8578 120 -78.8578 121 -78.2016 122 -78.2016 123 -75.2411 124 -75.2411 125 -76.1039 126 -76.1039 127 -77.5094 128 -77.5094 129 -80.0157 130 -80.0157 131 -77.7997 132 -77.7997 133 -79.8032 134 -79.8032 135 -77.6020 136 -77.6020 137 -78.9293 138 -78.9293 139 -76.7876 140 -76.7876 141 -77.4566 142 -77.4566 143 -77.9035 144 -77.9035 145 -77.9015 146 -77.9015 147 -77.1994 148 -77.1994 149 -75.7134 150 -75.7134 151 -79.0487 152 -79.0487 153 -79.1042 154 -79.1042 155 -76.9496 156 -76.9496 157 -77.2688 158 -77.2688 159 -78.5432 160 -78.5432 161 -78.7997 162 -78.7997 163 -77.0514 164 -77.0514 165 -77.1217 166 -77.1217 167 -78.2031 168 -78.2031 169 -78.9678 170 -78.9678 171 -77.6415 172 -77.6415 173 -43.0320 174 -43.0320 175 -41.3159 176 -41.3159 177 -43.6076 178 -43.6076 179 -41.4587 180 -41.4587 181 -42.3175 182 -42.3175 183 -40.7307 184 -40.7307 185 -43.5916 186 -43.5916 187 -41.4906 188 -41.4906 189 -42.5852 190 -42.5852 191 -39.0066 192 -39.0066 193 -40.7808 194 -40.7808 195 -41.0108 196 -41.0108 197 -42.1058 198 -42.1058 199 -41.0633 200 -41.0633 201 -41.2061 202 -41.2061 203 -41.0117 204 -41.0117 205 -41.1883 206 -41.1883 207 -40.5901 208 -40.5901 209 -39.0756 210 -39.0756 211 -42.5067 212 -42.5067 213 -41.5619 214 -41.5619 215 -40.7730 216 -40.7730 217 -39.0812 218 -39.0812 219 -42.6924 220 -42.6924 221 -42.7565 222 -42.7565 223 -41.0143 224 -41.0143 225 -40.9155 226 -40.9155 227 -42.1913 228 -42.1913 229 -42.6112 230 -42.6112 231 -39.9351 232 -39.9351 233 -40.7891 234 -40.7891 235 -41.9938 236 -41.9938 237 -42.3150 238 -42.3150 239 -41.1991 240 -41.1991 241 -40.8794 242 -40.8794 243 -41.4012 244 -41.4012 245 -42.2789 246 -42.2789 247 -39.8102 248 -39.8102 249 -40.3672 250 -40.3672 251 -41.6311 252 -41.6311 253 -42.4066 254 -42.4066 255 -41.1861 256 -41.1861 257 -42.4275 258 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0.66610 16.68596 0.016252 0.015532 -0.030454 3.76526 19.10079 16.68596 -0.016252 -0.015532 -0.030454 2.73217 9.18501 20.40412 -0.096774 -0.066192 0.052569 8.97878 10.58189 20.40412 0.096774 0.066192 0.052569 8.99013 10.53416 8.64423 0.001567 -0.058310 -0.007321 2.72083 9.23274 8.64423 -0.001567 0.058310 -0.007321 8.49620 19.23387 8.66441 -0.013475 0.038668 0.079897 3.21476 0.53302 8.66441 0.013475 -0.038668 0.079897 3.15896 0.55652 20.38371 -0.257960 -0.046592 -0.004681 8.55200 19.21037 20.38371 0.257960 0.046592 -0.004681 7.42663 9.36240 16.67698 0.028835 0.066668 0.092836 4.28432 10.40450 16.67698 -0.028835 -0.066668 0.092836 4.28346 10.52538 12.23849 0.047328 0.048773 0.030370 7.42749 9.24152 12.23849 -0.047328 -0.048773 0.030370 4.95600 15.85131 9.47819 0.031496 0.057758 0.016220 6.75495 3.91558 9.47819 -0.031496 -0.057758 0.016220 6.74709 3.80757 19.59689 0.004543 0.033989 0.027684 4.96386 15.95932 19.59689 -0.004543 -0.033989 0.027684 3.87843 5.97529 17.51831 0.014954 0.033965 -0.035724 7.83252 13.79161 17.51831 -0.014954 -0.033965 -0.035724 7.81483 13.76140 11.52278 0.065730 0.012944 0.027351 3.89612 6.00550 11.52278 -0.065730 -0.012944 0.027351 8.76653 6.85246 6.46419 0.075829 0.101313 0.052066 2.94442 12.91444 6.46419 -0.075829 -0.101313 0.052066 9.89577 16.64033 14.34292 0.009372 0.087136 0.115393 1.81518 3.12657 14.34292 -0.009372 -0.087136 0.115393 3.97253 17.91916 6.41511 -0.046975 0.015866 -0.101426 7.73842 1.84774 6.41511 0.046975 -0.015866 -0.101426 2.99451 8.02739 14.57160 0.017516 0.047095 -0.095825 8.71644 11.73951 14.57160 -0.017516 -0.047095 -0.095825 4.66307 19.32076 6.54990 -0.022576 -0.000366 0.026081 7.04788 0.44613 6.54990 0.022576 0.000366 0.026081 3.76065 9.35756 14.80944 -0.127268 -0.000912 0.270187 7.95030 10.40934 14.80944 0.127268 0.000912 0.270187 7.99332 8.24516 6.33679 -0.057375 0.219950 -0.049323 3.71763 11.52173 6.33679 0.057375 -0.219950 -0.049323 9.10569 18.10833 14.51586 0.068236 0.013003 -0.143773 2.60526 1.65857 14.51586 -0.068236 -0.013003 -0.143773 8.38042 9.73694 6.63291 -0.088077 -0.092209 0.016371 3.33053 10.02996 6.63291 0.088077 0.092209 0.016371 9.59455 19.56154 14.78395 -0.053364 -0.064935 0.269501 2.11641 0.20536 14.78395 0.053364 0.064935 0.269501 8.54052 14.86812 8.96876 0.078107 -0.025714 -0.034027 3.17043 4.89878 8.96876 -0.078107 0.025714 -0.034027 3.14070 4.96642 20.18577 0.055535 0.023238 0.048977 8.57026 14.80048 20.18577 -0.055535 -0.023238 0.048977 7.49039 4.96636 16.93844 0.028070 0.017915 -0.035519 4.22056 14.80054 16.93844 -0.028070 -0.017915 -0.035519 4.24575 14.80096 12.05496 0.081194 -0.019523 -0.060146 7.46520 4.96594 12.05496 -0.081194 0.019523 -0.060146 7.72264 16.11141 8.44054 0.119497 -0.035643 0.048219 3.98831 3.65548 8.44054 -0.119497 0.035643 0.048219 4.05961 3.71270 20.59523 -0.005868 0.032190 0.062981 7.65134 16.05420 20.59523 0.005868 -0.032190 0.062981 6.62777 6.22836 16.50376 0.015767 -0.001544 -0.020517 5.08318 13.53854 16.50376 -0.015767 0.001544 -0.020517 5.06757 13.55228 12.59490 0.024811 -0.016037 -0.049381 6.64338 6.21462 12.59490 -0.024811 0.016037 -0.049381 3.27057 18.17490 12.32512 0.002606 -0.042226 -0.076610 8.44038 1.59200 12.32512 -0.002606 0.042226 -0.076610 8.51368 1.47097 16.76064 0.032418 -0.060799 -0.047789 3.19727 18.29593 16.76064 -0.032418 0.060799 -0.047789 2.23356 8.32872 20.42359 -0.026748 -0.027885 -0.001663 9.47739 11.43818 20.42359 0.026748 0.027885 -0.001663 9.58212 11.31904 8.71778 0.068037 -0.100755 -0.054917 2.12883 8.44785 8.71778 -0.068037 0.100755 -0.054917 4.52881 18.90706 12.85171 0.000723 0.156488 0.012066 7.18214 0.85984 12.85171 -0.000723 -0.156488 0.012066 7.08180 1.00921 16.34148 -0.014458 0.112710 0.024531 4.62915 18.75769 16.34148 0.014458 -0.112710 0.024531 3.53747 8.96731 20.94034 0.137695 0.060777 -0.036577 8.17348 10.79958 20.94034 -0.137695 -0.060777 -0.036577 8.14688 10.92541 8.30418 0.056914 0.156987 -0.028001 3.56407 8.84149 8.30418 -0.056914 -0.156987 -0.028001 7.68924 18.68372 8.72623 -0.003786 0.092574 -0.007019 4.02172 1.08317 8.72623 0.003786 -0.092574 -0.007019 3.92910 1.14119 20.31365 0.058233 0.117582 0.025244 7.78185 18.62571 20.31365 -0.058233 -0.117582 0.025244 6.65584 8.78555 16.85949 0.025401 0.030757 0.010002 5.05511 10.98134 16.85949 -0.025401 -0.030757 0.010002 5.07567 11.04962 12.45692 0.133685 0.030467 -0.027981 6.63528 8.71728 12.45692 -0.133685 -0.030467 -0.027981 9.17092 18.65858 8.23397 -0.038932 -0.096409 -0.002311 2.54003 1.10832 8.23397 0.038932 0.096409 -0.002311 2.40583 1.00379 20.87334 0.044905 -0.015766 -0.133042 9.30512 18.76311 20.87334 -0.044905 0.015766 -0.133042 8.16184 8.81234 16.31447 -0.058619 -0.072157 0.037070 3.54911 10.95456 16.31447 0.058619 0.072157 0.037070 3.61226 10.83083 12.88642 -0.096288 -0.080994 -0.003588 8.09869 8.93607 12.88642 0.096288 0.080994 -0.003588 4.82378 15.81801 8.49891 -0.056069 0.057191 0.011197 6.88717 3.94888 8.49891 0.056069 -0.057191 0.011197 6.86449 4.03813 20.53219 0.023045 0.025154 0.011725 4.84646 15.72877 20.53219 -0.023045 -0.025154 0.011725 3.79278 5.94444 16.54115 -0.010108 -0.012324 0.032341 7.91817 13.82245 16.54115 0.010108 0.012324 0.032341 7.91189 13.87092 12.51366 -0.025085 -0.011695 0.032182 3.79906 5.89598 12.51366 0.025085 0.011695 0.032182 4.62704 16.73461 9.75152 0.026240 -0.010426 -0.021427 7.08391 3.03228 9.75152 -0.026240 0.010426 -0.021427 7.27637 2.95682 19.47056 -0.093943 0.028532 0.087473 4.43458 16.81008 19.47056 0.093943 -0.028532 0.087473 3.55280 6.87188 17.77316 0.060636 -0.050729 0.020459 8.15815 12.89502 17.77316 -0.060636 0.050729 0.020459 8.24128 12.88430 11.36018 -0.013440 -0.011731 -0.042218 3.46967 6.88260 11.36018 0.013440 0.011731 -0.042218 8.37670 5.94022 6.42829 -0.052255 0.003119 -0.031761 3.33425 13.82668 6.42829 0.052255 -0.003119 -0.031761 9.44934 15.78729 14.58285 -0.015491 0.024291 0.001428 2.26161 3.97961 14.58285 0.015491 -0.024291 0.001428 9.69398 6.76358 6.81473 -0.228840 0.112609 0.009188 2.01697 13.00332 6.81473 0.228840 -0.112609 0.009188 10.80212 16.61127 14.74065 -0.024200 0.012948 0.077768 0.90883 3.15562 14.74065 0.024200 -0.012948 0.077768 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000001 0.126547 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.9048482517 eV energy without entropy= -1368.9048482517 energy(sigma->0) = -1368.90484825 d Force = 0.1737157E+00[ 0.901E-01, 0.257E+00] d Energy = 0.1743647E+00-0.649E-03 d Force = 0.2847283E+02[ 0.284E+02, 0.285E+02] d Ewald = 0.2847250E+02 0.326E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.174365 1 .order -0.173716 -0.257344 -0.090087 (g-gl).g = 0.526E+00 g.g = 0.635E+00 gl.gl = 0.668E+00 g(Force) = 0.635E+00 g(Stress)= 0.000E+00 ortho = 0.946E-01 gamma = 0.78745 trial = 0.36280 opt step = 0.55153 (harmonic = 0.55821) maximal distance =0.03155317 next E = -1368.928371 (d E = -0.19789) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4280490E-02 (-0.6595335E+00) number of electron 1120.0000083 magnetization augmentation part 69.9193575 magnetization free energy = -0.134706853298E+04 energy without entropy= -0.134706853298E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1629618E-01 (-0.1971647E-01) number of electron 1120.0000083 magnetization augmentation part 69.9254520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9571 0.9571 free energy = -0.134708482916E+04 energy without entropy= -0.134708482916E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1396623E-02 (-0.6591104E-03) number of electron 1120.0000083 magnetization augmentation part 69.9199240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4157 1.0595 1.7719 free energy = -0.134708343254E+04 energy without entropy= -0.134708343254E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3935650E-03 (-0.3417856E-03) number of electron 1120.0000083 magnetization augmentation part 69.9168492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3623 2.1549 0.9659 0.9659 free energy = -0.134708303897E+04 energy without entropy= -0.134708303897E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.4078320E-06 (-0.7232223E-04) number of electron 1120.0000083 magnetization augmentation part 69.9168492 magnetization free energy = -0.134708303938E+04 energy without entropy= -0.134708303938E+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 -39.7990 2 -39.7990 3 -38.0839 4 -38.0839 5 -39.4777 6 -39.4777 7 -37.6619 8 -37.6619 9 -38.1536 10 -38.1536 11 -36.7521 12 -36.7521 13 -36.4977 14 -36.4977 15 -38.6609 16 -38.6609 17 -41.8466 18 -44.4075 19 -44.3293 20 -41.8106 21 -42.4113 22 -42.4113 23 -40.8032 24 -40.8032 25 -42.6454 26 -42.6454 27 -40.8932 28 -40.8932 29 -40.5091 30 -40.5091 31 -42.8226 32 -42.8226 33 -98.3757 34 -98.3757 35 -97.2033 36 -97.2033 37 -95.7542 38 -95.7542 39 -99.2998 40 -99.2998 41 -98.8876 42 -98.8876 43 -95.8586 44 -95.8586 45 -96.7129 46 -96.7129 47 -98.1782 48 -98.1782 49 -97.4324 50 -97.4324 51 -96.4393 52 -96.4393 53 -96.7206 54 -96.7206 55 -95.9191 56 -95.9191 57 -96.1328 58 -96.1328 59 -95.6457 60 -95.6457 61 -93.9796 62 -93.9796 63 -97.4699 64 -97.4699 65 -78.4211 66 -78.4211 67 -75.6434 68 -75.6434 69 -76.1967 70 -76.1967 71 -77.8147 72 -77.8147 73 -77.9466 74 -77.9466 75 -76.6728 76 -76.6728 77 -75.5061 78 -75.5061 79 -78.7481 80 -78.7481 81 -77.8858 82 -77.8858 83 -76.6506 84 -76.6506 85 -75.4471 86 -75.4471 87 -78.7544 88 -78.7544 89 -77.9074 90 -77.9074 91 -77.0272 92 -77.0272 93 -74.9475 94 -74.9475 95 -79.2280 96 -79.2280 97 -78.8606 98 -78.8606 99 -75.2497 100 -75.2497 101 -76.5572 102 -76.5572 103 -77.7665 104 -77.7665 105 -78.4924 106 -78.4924 107 -75.7968 108 -75.7968 109 -76.3243 110 -76.3243 111 -77.9025 112 -77.9025 113 -77.9650 114 -77.9650 115 -76.7912 116 -76.7912 117 -75.4868 118 -75.4868 119 -78.8896 120 -78.8896 121 -78.1977 122 -78.1977 123 -75.2335 124 -75.2335 125 -76.1290 126 -76.1290 127 -77.5224 128 -77.5224 129 -80.0405 130 -80.0405 131 -77.7855 132 -77.7855 133 -79.8152 134 -79.8152 135 -77.5942 136 -77.5942 137 -78.9399 138 -78.9399 139 -76.7708 140 -76.7708 141 -77.4361 142 -77.4361 143 -77.9376 144 -77.9376 145 -77.9167 146 -77.9167 147 -77.1936 148 -77.1936 149 -75.7128 150 -75.7128 151 -79.0488 152 -79.0488 153 -79.1174 154 -79.1174 155 -76.9203 156 -76.9203 157 -77.2523 158 -77.2523 159 -78.5558 160 -78.5558 161 -78.8064 162 -78.8064 163 -77.0333 164 -77.0333 165 -77.1069 166 -77.1069 167 -78.2372 168 -78.2372 169 -78.9709 170 -78.9709 171 -77.6333 172 -77.6333 173 -43.1098 174 -43.1098 175 -41.2833 176 -41.2833 177 -43.6543 178 -43.6543 179 -41.4314 180 -41.4314 181 -42.3587 182 -42.3587 183 -40.7278 184 -40.7278 185 -43.5925 186 -43.5925 187 -41.4751 188 -41.4751 189 -42.5959 190 -42.5959 191 -38.9725 192 -38.9725 193 -40.7143 194 -40.7143 195 -41.0593 196 -41.0593 197 -42.0918 198 -42.0918 199 -41.0786 200 -41.0786 201 -41.1632 202 -41.1632 203 -41.0917 204 -41.0917 205 -41.2102 206 -41.2102 207 -40.5890 208 -40.5890 209 -39.0629 210 -39.0629 211 -42.5320 212 -42.5320 213 -41.5979 214 -41.5979 215 -40.7570 216 -40.7570 217 -39.1056 218 -39.1056 219 -42.7009 220 -42.7009 221 -42.7791 222 -42.7791 223 -41.0527 224 -41.0527 225 -40.9187 226 -40.9187 227 -42.2173 228 -42.2173 229 -42.6698 230 -42.6698 231 -39.8444 232 -39.8444 233 -40.7796 234 -40.7796 235 -42.0043 236 -42.0043 237 -42.3008 238 -42.3008 239 -41.2160 240 -41.2160 241 -40.8428 242 -40.8428 243 -41.4922 244 -41.4922 245 -42.2728 246 -42.2728 247 -39.7867 248 -39.7867 249 -40.3528 250 -40.3528 251 -41.6724 252 -41.6724 253 -42.4649 254 -42.4649 255 -41.1767 256 -41.1767 257 -42.4088 258 -42.4088 259 -41.0631 260 -41.0631 E-fermi : -1.1815 XC(G=0): -5.0864 alpha+bet : -4.2727 Fermi energy: -1.1814988252 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.5208 2.00000 2 -32.5208 2.00000 3 -32.2164 2.00000 4 -32.2164 2.00000 5 -31.3947 2.00000 6 -31.3947 2.00000 7 -30.8901 2.00000 8 -30.8901 2.00000 9 -30.8034 2.00000 10 -30.8034 2.00000 11 -30.4002 2.00000 12 -30.4002 2.00000 13 -29.4922 2.00000 14 -29.4922 2.00000 15 -29.2250 2.00000 16 -29.2250 2.00000 17 -27.7354 2.00000 18 -27.6847 2.00000 19 -27.2518 2.00000 20 -27.2056 2.00000 21 -26.8021 2.00000 22 -26.7372 2.00000 23 -26.5832 2.00000 24 -26.5278 2.00000 25 -25.6079 2.00000 26 -25.5462 2.00000 27 -25.0900 2.00000 28 -25.0321 2.00000 29 -24.6182 2.00000 30 -24.5975 2.00000 31 -24.4161 2.00000 32 -24.3901 2.00000 33 -24.2246 2.00000 34 -24.1809 2.00000 35 -24.0939 2.00000 36 -24.0407 2.00000 37 -23.8837 2.00000 38 -23.8648 2.00000 39 -23.8508 2.00000 40 -23.8187 2.00000 41 -23.6766 2.00000 42 -23.6582 2.00000 43 -23.5717 2.00000 44 -23.5555 2.00000 45 -23.5246 2.00000 46 -23.5088 2.00000 47 -23.4696 2.00000 48 -23.4679 2.00000 49 -23.4530 2.00000 50 -23.4506 2.00000 51 -23.3607 2.00000 52 -23.3179 2.00000 53 -23.2713 2.00000 54 -23.2477 2.00000 55 -23.1567 2.00000 56 -23.1552 2.00000 57 -23.0576 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19.23231 8.66336 -0.099356 0.167619 0.159804 3.21323 0.53459 8.66336 0.099356 -0.167619 0.159804 3.16089 0.55870 20.38225 -0.643757 -0.119421 0.112914 8.55006 19.20820 20.38225 0.643757 0.119421 0.112914 7.42718 9.36061 16.67882 0.048033 0.157946 0.090161 4.28377 10.40629 16.67882 -0.048033 -0.157946 0.090161 4.28432 10.52770 12.23623 0.013880 0.022527 0.025040 7.42664 9.23920 12.23623 -0.013880 -0.022527 0.025040 4.95736 15.85138 9.47854 -0.004181 0.100410 -0.042853 6.75359 3.91552 9.47854 0.004181 -0.100410 -0.042853 6.74711 3.80739 19.59992 0.003038 -0.028689 -0.100656 4.96385 15.95951 19.59992 -0.003038 0.028689 -0.100656 3.87969 5.97467 17.51870 -0.009550 0.055803 -0.105891 7.83127 13.79223 17.51870 0.009550 -0.055803 -0.105891 7.81670 13.76053 11.52503 -0.008280 0.077202 -0.170986 3.89425 6.00637 11.52503 0.008280 -0.077202 -0.170986 8.76441 6.85312 6.46373 0.192432 0.259250 0.074805 2.94654 12.91377 6.46373 -0.192432 -0.259250 0.074805 9.89691 16.64100 14.34294 0.043101 0.076844 0.128825 1.81404 3.12590 14.34294 -0.043101 -0.076844 0.128825 3.96699 17.92355 6.40895 0.006433 -0.184004 -0.059823 7.74397 1.84334 6.40895 -0.006433 0.184004 -0.059823 2.99358 8.02727 14.56974 0.020277 0.124866 -0.107765 8.71737 11.73963 14.56974 -0.020277 -0.124866 -0.107765 4.65633 19.32323 6.55010 0.076568 0.022067 0.056239 7.05462 0.44366 6.55010 -0.076568 -0.022067 0.056239 3.75725 9.35902 14.82024 -0.150938 -0.014545 0.259731 7.95371 10.40788 14.82024 0.150938 0.014545 0.259731 7.98857 8.24781 6.32868 -0.020045 0.160862 -0.013855 3.72238 11.51909 6.32868 0.020045 -0.160862 -0.013855 9.10615 18.10852 14.51081 0.079559 -0.001085 -0.127951 2.60481 1.65837 14.51081 -0.079559 0.001085 -0.127951 8.37537 9.73928 6.63557 -0.098263 -0.128408 0.008635 3.33559 10.02761 6.63557 0.098263 0.128408 0.008635 9.59282 19.56100 14.79369 -0.062460 -0.079008 0.273073 2.11813 0.20590 14.79369 0.062460 0.079008 0.273073 8.54304 14.86691 8.96858 0.077664 -0.026280 -0.034210 3.16791 4.89998 8.96858 -0.077664 0.026280 -0.034210 3.14089 4.96663 20.18687 0.105485 -0.025541 0.019418 8.57006 14.80027 20.18687 -0.105485 0.025541 0.019418 7.49346 4.96457 16.93561 -0.104269 0.128997 0.030950 4.21749 14.80233 16.93561 0.104269 -0.128997 0.030950 4.24727 14.80089 12.05275 0.026075 0.030114 -0.016865 7.46368 4.96601 12.05275 -0.026075 -0.030114 -0.016865 7.72496 16.11211 8.44063 0.130170 -0.080630 0.105070 3.98599 3.65479 8.44063 -0.130170 0.080630 0.105070 4.05985 3.71378 20.59634 0.034813 -0.043225 0.163375 7.65110 16.05312 20.59634 -0.034813 0.043225 0.163375 6.62786 6.22910 16.50284 0.021809 -0.043985 0.036871 5.08310 13.53780 16.50284 -0.021809 0.043985 0.036871 5.06746 13.55278 12.59112 0.040220 -0.093055 0.092738 6.64349 6.21412 12.59112 -0.040220 0.093055 0.092738 3.27230 18.17394 12.32311 -0.011016 -0.071503 -0.067567 8.43865 1.59296 12.32311 0.011016 0.071503 -0.067567 8.51701 1.46862 16.75898 0.023198 -0.054292 -0.044394 3.19394 18.29828 16.75898 -0.023198 0.054292 -0.044394 2.23398 8.32772 20.42457 -0.000468 -0.001841 0.005554 9.47697 11.43918 20.42457 0.000468 0.001841 0.005554 9.58597 11.31388 8.71543 0.106445 -0.032089 -0.043955 2.12498 8.45302 8.71543 -0.106445 0.032089 -0.043955 4.52556 18.91127 12.85140 0.062771 0.145154 0.069412 7.18539 0.85562 12.85140 -0.062771 -0.145154 0.069412 7.08090 1.01193 16.34300 -0.014665 0.118320 0.028717 4.63005 18.75497 16.34300 0.014665 -0.118320 0.028717 3.53795 8.96951 20.93937 0.220393 0.023280 0.025734 8.17300 10.79739 20.93937 -0.220393 -0.023280 0.025734 8.14778 10.92945 8.30430 0.010151 0.189814 -0.044855 3.56317 8.83745 8.30430 -0.010151 -0.189814 -0.044855 7.68861 18.68726 8.72659 -0.035178 0.065924 -0.005839 4.02234 1.07964 8.72659 0.035178 -0.065924 -0.005839 3.92740 1.13991 20.31228 0.243772 0.282664 0.020974 7.78355 18.62699 20.31228 -0.243772 -0.282664 0.020974 6.65509 8.78832 16.86198 -0.016920 -0.019615 0.014110 5.05586 10.97858 16.86198 0.016920 0.019615 0.014110 5.07569 11.04939 12.45800 0.184574 0.061927 -0.011023 6.63526 8.71751 12.45800 -0.184574 -0.061927 -0.011023 9.16789 18.65626 8.23600 0.066483 -0.195631 -0.077697 2.54306 1.11064 8.23600 -0.066483 0.195631 -0.077697 2.39901 1.00407 20.87382 0.232129 -0.093669 -0.245819 9.31195 18.76282 20.87382 -0.232129 0.093669 -0.245819 8.16156 8.81111 16.31620 -0.037172 -0.103288 0.030376 3.54939 10.95578 16.31620 0.037172 0.103288 0.030376 3.61297 10.82849 12.88588 -0.099176 -0.080760 0.006562 8.09798 8.93840 12.88588 0.099176 0.080760 0.006562 4.82196 15.81915 8.49784 -0.045761 0.057478 0.075186 6.88899 3.94775 8.49784 0.045761 -0.057478 0.075186 6.86474 4.04033 20.53183 0.041201 0.049426 0.137216 4.84621 15.72657 20.53183 -0.041201 -0.049426 0.137216 3.79211 5.94497 16.53982 -0.000110 -0.013653 0.105884 7.91885 13.82193 16.53982 0.000110 0.013653 0.105884 7.91054 13.87100 12.51017 0.001803 -0.005816 0.231099 3.80041 5.89590 12.51017 -0.001803 0.005816 0.231099 4.62797 16.73559 9.75267 0.045928 -0.056121 -0.032725 7.08298 3.03131 9.75267 -0.045928 0.056121 -0.032725 7.27637 2.95563 19.47307 -0.114244 0.060824 0.098309 4.43458 16.81126 19.47307 0.114244 -0.060824 0.098309 3.55430 6.87165 17.77428 0.071114 -0.068943 0.015753 8.15666 12.89525 17.77428 -0.071114 0.068943 0.015753 8.24085 12.88488 11.35929 0.021204 -0.077593 -0.038408 3.47011 6.88201 11.35929 -0.021204 0.077593 -0.038408 8.37601 5.94518 6.42665 -0.103960 -0.149975 -0.035147 3.33494 13.82172 6.42665 0.103960 0.149975 -0.035147 9.44841 15.78879 14.58319 -0.009290 0.032447 0.003530 2.26255 3.97810 14.58319 0.009290 -0.032447 0.003530 9.69066 6.76673 6.82265 -0.278720 0.104741 -0.024435 2.02030 13.00017 6.82265 0.278720 -0.104741 -0.024435 10.80214 16.61237 14.74657 -0.064666 0.011567 0.058124 0.90882 3.15453 14.74657 0.064666 -0.011567 0.058124 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000001 0.134539 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1368.9295740695 eV energy without entropy= -1368.9295740695 energy(sigma->0) = -1368.92957407 d Force = 0.2461190E-01[ 0.236E-02, 0.469E-01] d Energy = 0.2472582E-01-0.114E-03 d Force = 0.1477391E+02[ 0.148E+02, 0.148E+02] d Ewald = 0.1477387E+02 0.427E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6161269E-01 (-0.2477492E+01) number of electron 1120.0000098 magnetization augmentation part 69.9230638 magnetization free energy = -0.134714465166E+04 energy without entropy= -0.134714465166E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.6116967E-01 (-0.7041540E-01) number of electron 1120.0000098 magnetization augmentation part 69.9290877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8968 0.8968 free energy = -0.134720582132E+04 energy without entropy= -0.134720582132E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3657179E-02 (-0.1919524E-02) number of electron 1120.0000098 magnetization augmentation part 69.9233432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4012 1.0460 1.7565 free energy = -0.134720216414E+04 energy without entropy= -0.134720216414E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1186779E-02 (-0.1470856E-02) number of electron 1120.0000098 magnetization augmentation part 69.9182893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2708 1.9907 0.9989 0.8228 free energy = -0.134720097736E+04 energy without entropy= -0.134720097736E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.9081414E-04 (-0.2758393E-03) number of electron 1120.0000098 magnetization augmentation part 69.9189807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 2.3653 1.0069 1.0069 0.8057 free energy = -0.134720088655E+04 energy without entropy= -0.134720088655E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.8771036E-05 (-0.7033447E-04) number of electron 1120.0000098 magnetization augmentation part 69.9189807 magnetization free energy = -0.134720087778E+04 energy without entropy= -0.134720087778E+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 -39.8046 2 -39.8046 3 -38.0810 4 -38.0810 5 -39.4904 6 -39.4904 7 -37.6631 8 -37.6631 9 -38.1652 10 -38.1652 11 -36.7417 12 -36.7417 13 -36.4913 14 -36.4913 15 -38.6919 16 -38.6919 17 -41.8162 18 -44.3873 19 -44.2291 20 -41.7995 21 -42.4418 22 -42.4418 23 -40.7895 24 -40.7895 25 -42.6400 26 -42.6400 27 -40.8398 28 -40.8398 29 -40.4835 30 -40.4835 31 -42.8476 32 -42.8476 33 -98.3847 34 -98.3847 35 -97.1672 36 -97.1672 37 -95.7640 38 -95.7640 39 -99.3306 40 -99.3306 41 -98.8931 42 -98.8931 43 -95.8555 44 -95.8555 45 -96.6983 46 -96.6983 47 -98.1984 48 -98.1984 49 -97.4540 50 -97.4540 51 -96.4352 52 -96.4352 53 -96.7198 54 -96.7198 55 -95.9111 56 -95.9111 57 -96.1381 58 -96.1381 59 -95.6279 60 -95.6279 61 -93.9795 62 -93.9795 63 -97.4701 64 -97.4701 65 -78.4141 66 -78.4141 67 -75.6271 68 -75.6271 69 -76.1892 70 -76.1892 71 -77.8478 72 -77.8478 73 -77.9619 74 -77.9619 75 -76.6308 76 -76.6308 77 -75.5060 78 -75.5060 79 -78.7945 80 -78.7945 81 -77.8918 82 -77.8918 83 -76.6257 84 -76.6257 85 -75.4397 86 -75.4397 87 -78.8079 88 -78.8079 89 -77.9155 90 -77.9155 91 -76.9865 92 -76.9865 93 -74.9764 94 -74.9764 95 -79.2316 96 -79.2316 97 -78.8198 98 -78.8198 99 -75.2158 100 -75.2158 101 -76.5503 102 -76.5503 103 -77.7945 104 -77.7945 105 -78.5100 106 -78.5100 107 -75.7760 108 -75.7760 109 -76.3108 110 -76.3108 111 -77.9229 112 -77.9229 113 -77.9710 114 -77.9710 115 -76.7455 116 -76.7455 117 -75.5087 118 -75.5087 119 -78.8968 120 -78.8968 121 -78.2417 122 -78.2417 123 -75.2599 124 -75.2599 125 -76.0913 126 -76.0913 127 -77.5191 128 -77.5191 129 -80.0313 130 -80.0313 131 -77.7850 132 -77.7850 133 -79.8573 134 -79.8573 135 -77.5675 136 -77.5675 137 -78.9570 138 -78.9570 139 -76.7598 140 -76.7598 141 -77.4235 142 -77.4235 143 -77.9851 144 -77.9851 145 -77.9138 146 -77.9138 147 -77.1681 148 -77.1681 149 -75.7056 150 -75.7056 151 -79.0603 152 -79.0603 153 -79.1111 154 -79.1111 155 -76.8812 156 -76.8812 157 -77.2482 158 -77.2482 159 -78.5798 160 -78.5798 161 -78.8294 162 -78.8294 163 -77.0171 164 -77.0171 165 -77.0997 166 -77.0997 167 -78.2724 168 -78.2724 169 -78.9786 170 -78.9786 171 -77.6174 172 -77.6174 173 -43.1052 174 -43.1052 175 -41.2838 176 -41.2838 177 -43.6488 178 -43.6488 179 -41.4267 180 -41.4267 181 -42.4729 182 -42.4729 183 -40.7002 184 -40.7002 185 -43.6554 186 -43.6554 187 -41.4460 188 -41.4460 189 -42.5971 190 -42.5971 191 -38.9451 192 -38.9451 193 -40.7107 194 -40.7107 195 -41.1318 196 -41.1318 197 -42.1072 198 -42.1072 199 -41.0616 200 -41.0616 201 -41.1205 202 -41.1205 203 -41.1858 204 -41.1858 205 -41.2193 206 -41.2193 207 -40.5769 208 -40.5769 209 -39.0694 210 -39.0694 211 -42.5508 212 -42.5508 213 -41.5861 214 -41.5861 215 -40.7136 216 -40.7136 217 -39.0868 218 -39.0868 219 -42.6974 220 -42.6974 221 -42.7988 222 -42.7988 223 -40.9008 224 -40.9008 225 -40.9101 226 -40.9101 227 -42.2324 228 -42.2324 229 -42.6400 230 -42.6400 231 -39.8436 232 -39.8436 233 -40.7716 234 -40.7716 235 -42.0208 236 -42.0208 237 -42.3097 238 -42.3097 239 -41.1987 240 -41.1987 241 -40.8373 242 -40.8373 243 -41.5569 244 -41.5569 245 -42.3067 246 -42.3067 247 -39.7826 248 -39.7826 249 -40.3613 250 -40.3613 251 -41.7079 252 -41.7079 253 -42.4654 254 -42.4654 255 -41.1533 256 -41.1533 257 -42.4777 258 -42.4777 259 -41.0370 260 -41.0370 E-fermi : -1.1816 XC(G=0): -5.0864 alpha+bet : -4.2727 Fermi energy: -1.1815888396 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.5264 2.00000 2 -32.5264 2.00000 3 -32.2278 2.00000 4 -32.2278 2.00000 5 -31.4252 2.00000 6 -31.4252 2.00000 7 -30.9017 2.00000 8 -30.9017 2.00000 9 -30.7998 2.00000 10 -30.7998 2.00000 11 -30.4007 2.00000 12 -30.4007 2.00000 13 -29.4815 2.00000 14 -29.4815 2.00000 15 -29.2188 2.00000 16 -29.2188 2.00000 17 -27.7465 2.00000 18 -27.6940 2.00000 19 -27.2512 2.00000 20 -27.2049 2.00000 21 -26.8136 2.00000 22 -26.7485 2.00000 23 -26.6023 2.00000 24 -26.5459 2.00000 25 -25.5561 2.00000 26 -25.4930 2.00000 27 -25.0606 2.00000 28 -25.0010 2.00000 29 -24.6121 2.00000 30 -24.5905 2.00000 31 -24.4912 2.00000 32 -24.4652 2.00000 33 -24.1633 2.00000 34 -24.1194 2.00000 35 -24.1013 2.00000 36 -24.0487 2.00000 37 -23.8972 2.00000 38 -23.8714 2.00000 39 -23.8490 2.00000 40 -23.8160 2.00000 41 -23.6884 2.00000 42 -23.6683 2.00000 43 -23.5958 2.00000 44 -23.5944 2.00000 45 -23.5454 2.00000 46 -23.5437 2.00000 47 -23.4984 2.00000 48 -23.4959 2.00000 49 -23.4729 2.00000 50 -23.4695 2.00000 51 -23.3602 2.00000 52 -23.3159 2.00000 53 -23.2845 2.00000 54 -23.2621 2.00000 55 -23.1512 2.00000 56 -23.1368 2.00000 57 -23.1096 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8.49846 19.23282 8.66462 0.010176 0.169581 0.125955 3.21249 0.53408 8.66462 -0.010176 -0.169581 0.125955 3.15182 0.56018 20.38190 -0.065915 0.064410 -0.018066 8.55913 19.20672 20.38190 0.065915 -0.064410 -0.018066 7.42906 9.36055 16.68375 0.059191 0.149957 0.044205 4.28189 10.40634 16.68375 -0.059191 -0.149957 0.044205 4.28607 10.53217 12.23277 0.025500 0.036769 0.029763 7.42488 9.23472 12.23277 -0.025500 -0.036769 0.029763 4.95964 15.85343 9.47832 -0.008906 0.067207 -0.095723 6.75131 3.91347 9.47832 0.008906 -0.067207 -0.095723 6.74719 3.80651 19.60325 -0.029386 0.029924 -0.075150 4.96376 15.96039 19.60325 0.029386 -0.029924 -0.075150 3.88169 5.97468 17.51735 0.005545 0.015396 -0.051105 7.82926 13.79222 17.51735 -0.005545 -0.015396 -0.051105 7.81980 13.76050 11.52564 -0.053721 0.105673 -0.252155 3.89115 6.00640 11.52564 0.053721 -0.105673 -0.252155 8.76445 6.85929 6.46437 -0.095727 0.153830 -0.027763 2.94651 12.90761 6.46437 0.095727 -0.153830 -0.027763 9.89972 16.64366 14.34547 -0.001034 0.039916 0.116377 1.81123 3.12324 14.34547 0.001034 -0.039916 0.116377 3.95746 17.92764 6.39710 0.012081 -0.154614 -0.050050 7.75349 1.83926 6.39710 -0.012081 0.154614 -0.050050 2.99236 8.02947 14.56443 0.033511 0.131030 -0.097605 8.71859 11.73743 14.56443 -0.033511 -0.131030 -0.097605 4.64608 19.32796 6.55152 0.079539 0.014166 0.055421 7.06487 0.43894 6.55152 -0.079539 -0.014166 0.055421 3.74841 9.36127 14.84403 -0.109892 -0.009258 0.286170 7.96254 10.40563 14.84403 0.109892 0.009258 0.286170 7.97992 8.25552 6.31431 0.074893 -0.018720 0.044290 3.73103 11.51138 6.31431 -0.074893 0.018720 0.044290 9.10848 18.10884 14.49955 0.087059 0.014756 -0.100690 2.60247 1.65805 14.49955 -0.087059 -0.014756 -0.100690 8.36468 9.74088 6.64038 0.016985 -0.090920 0.060714 3.34628 10.02601 6.64038 -0.016985 0.090920 0.060714 9.58862 19.55854 14.81591 -0.026314 -0.066324 0.304630 2.12234 0.20836 14.81591 0.026314 0.066324 0.304630 8.54891 14.86431 8.96762 0.036565 0.000692 -0.018893 3.16204 4.90258 8.96762 -0.036565 -0.000692 -0.018893 3.14327 4.96650 20.18916 0.158043 -0.076131 -0.023936 8.56769 14.80039 20.18916 -0.158043 0.076131 -0.023936 7.49677 4.96395 16.93129 -0.097289 0.116113 0.030619 4.21418 14.80295 16.93129 0.097289 -0.116113 0.030619 4.25042 14.80135 12.04859 -0.066449 0.110383 0.055650 7.46053 4.96554 12.04859 0.066449 -0.110383 0.055650 7.73150 16.11176 8.44281 0.126051 -0.074256 0.103599 3.97946 3.65514 8.44281 -0.126051 0.074256 0.103599 4.06094 3.71483 20.60143 0.047863 -0.050648 0.150865 7.65001 16.05207 20.60143 -0.047863 0.050648 0.150865 6.62842 6.22954 16.50194 0.040808 -0.099258 0.093305 5.08253 13.53735 16.50194 -0.040808 0.099258 0.093305 5.06805 13.55184 12.58633 0.042747 -0.148639 0.223830 6.64290 6.21506 12.58633 -0.042747 0.148639 0.223830 3.27509 18.17090 12.31830 -0.022818 -0.108139 -0.047421 8.43586 1.59600 12.31830 0.022818 0.108139 -0.047421 8.52326 1.46349 16.75523 0.031371 -0.020627 -0.034115 3.18769 18.30341 16.75523 -0.031371 0.020627 -0.034115 2.23470 8.32594 20.42639 -0.010507 -0.066863 0.027637 9.47625 11.44096 20.42639 0.010507 0.066863 0.027637 9.59473 11.30429 8.71050 0.104908 -0.021296 -0.032117 2.11622 8.46261 8.71050 -0.104908 0.021296 -0.032117 4.52112 18.92141 12.85220 0.013504 0.144383 0.065566 7.18984 0.84549 12.85220 -0.013504 -0.144383 0.065566 7.07905 1.01896 16.34620 0.024785 0.110064 0.051651 4.63190 18.74794 16.34620 -0.024785 -0.110064 0.051651 3.54304 8.97378 20.93818 0.117185 0.007461 -0.014848 8.16791 10.79312 20.93818 -0.117185 -0.007461 -0.014848 8.14953 10.94014 8.30364 0.029122 0.173674 -0.034505 3.56143 8.82676 8.30364 -0.029122 -0.173674 -0.034505 7.68684 18.69467 8.72712 -0.110225 0.026467 0.005945 4.02411 1.07222 8.72712 0.110225 -0.026467 0.005945 3.92915 1.14314 20.31031 -0.163895 0.001058 0.068538 7.78180 18.62376 20.31031 0.163895 -0.001058 0.068538 6.65346 8.79276 16.86660 -0.012093 -0.022073 0.012310 5.05749 10.97414 16.86660 0.012093 0.022073 0.012310 5.07928 11.05020 12.45968 0.137189 0.046941 0.002790 6.63167 8.71670 12.45968 -0.137189 -0.046941 0.002790 9.16390 18.64844 8.23802 0.045530 -0.147214 -0.059551 2.54705 1.11846 8.23802 -0.045530 0.147214 -0.059551 2.39162 1.00277 20.86991 0.126314 0.011255 -0.151453 9.31933 18.76413 20.86991 -0.126314 -0.011255 -0.151453 8.16036 8.80698 16.31978 -0.059910 -0.091371 0.045989 3.55060 10.95991 16.31978 0.059910 0.091371 0.045989 3.61229 10.82287 12.88507 -0.060209 -0.077815 0.007774 8.09866 8.94403 12.88507 0.060209 0.077815 0.007774 4.81790 15.82223 8.49745 -0.032287 0.054333 0.107831 6.89305 3.94467 8.49745 0.032287 -0.054333 0.107831 6.86597 4.04511 20.53386 0.039724 0.037691 0.122828 4.84498 15.72179 20.53386 -0.039724 -0.037691 0.122828 3.79093 5.94562 16.53954 -0.002732 -0.012074 0.065940 7.92002 13.82127 16.53954 0.002732 0.012074 0.065940 7.90823 13.87103 12.50857 0.025775 -0.016438 0.318714 3.80272 5.89587 12.50857 -0.025775 0.016438 0.318714 4.63049 16.73619 9.75404 0.040803 -0.020099 -0.013188 7.08046 3.03071 9.75404 -0.040803 0.020099 -0.013188 7.27416 2.95475 19.47933 -0.092503 0.013648 0.083396 4.43679 16.81215 19.47933 0.092503 -0.013648 0.083396 3.55826 6.86992 17.77654 0.056626 -0.024701 0.018792 8.15269 12.89698 17.77654 -0.056626 0.024701 0.018792 8.24050 12.88439 11.35700 0.040868 -0.096693 -0.021170 3.47045 6.88250 11.35700 -0.040868 0.096693 -0.021170 8.37280 5.95091 6.42312 -0.042504 -0.069513 -0.024401 3.33815 13.81599 6.42312 0.042504 0.069513 -0.024401 9.44660 15.79204 14.58385 0.015859 0.073062 0.002671 2.26436 3.97486 14.58385 -0.015859 -0.073062 0.002671 9.67948 6.77423 6.83596 -0.055483 0.071550 0.034530 2.03147 12.99267 6.83596 0.055483 -0.071550 0.034530 10.80091 16.61449 14.75800 -0.042411 0.009602 0.066482 0.91004 3.15240 14.75800 0.042411 -0.009602 0.066482 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000001 0.145109 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.0598396404 eV energy without entropy= -1369.0598396404 energy(sigma->0) = -1369.05983964 d Force = 0.1302200E+00[ 0.912E-01, 0.169E+00] d Energy = 0.1302656E+00-0.455E-04 d Force = 0.1937269E+02[ 0.195E+02, 0.193E+02] d Ewald = 0.1937227E+02 0.418E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.130266 1 .order -0.130220 -0.169264 -0.091176 (g-gl).g = 0.520E+00 g.g = 0.412E+00 gl.gl = 0.635E+00 g(Force) = 0.412E+00 g(Stress)= 0.000E+00 ortho = 0.125E-01 gamma = 0.81929 trial = 0.40055 opt step = 0.86823 (harmonic = 0.86823) maximal distance =0.05157454 next E = -1369.113023 (d E = -0.18345) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3391629E-01 (-0.3379198E+01) number of electron 1120.0000119 magnetization augmentation part 69.9243647 magnetization free energy = -0.134716697026E+04 energy without entropy= -0.134716697026E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.8332578E-01 (-0.9590544E-01) number of electron 1120.0000119 magnetization augmentation part 69.9317262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8984 0.8984 free energy = -0.134725029604E+04 energy without entropy= -0.134725029604E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4978286E-02 (-0.2602555E-02) number of electron 1120.0000119 magnetization augmentation part 69.9245064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 1.0498 1.7464 free energy = -0.134724531775E+04 energy without entropy= -0.134724531775E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1713205E-02 (-0.1948680E-02) number of electron 1120.0000119 magnetization augmentation part 69.9182367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2720 1.9951 1.0011 0.8198 free energy = -0.134724360455E+04 energy without entropy= -0.134724360455E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1085687E-03 (-0.3622966E-03) number of electron 1120.0000119 magnetization augmentation part 69.9190625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2978 2.3662 1.0077 1.0077 0.8097 free energy = -0.134724349598E+04 energy without entropy= -0.134724349598E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1360096E-04 (-0.1001366E-03) number of electron 1120.0000119 magnetization augmentation part 69.9199549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2903 2.5517 0.9257 0.9257 1.0243 1.0243 free energy = -0.134724348238E+04 energy without entropy= -0.134724348238E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1730317E-04 (-0.9386070E-05) number of electron 1120.0000119 magnetization augmentation part 69.9199549 magnetization free energy = -0.134724349968E+04 energy without entropy= -0.134724349968E+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 -39.8128 2 -39.8128 3 -38.0764 4 -38.0764 5 -39.5028 6 -39.5028 7 -37.6632 8 -37.6632 9 -38.1781 10 -38.1781 11 -36.7265 12 -36.7265 13 -36.4855 14 -36.4855 15 -38.7311 16 -38.7311 17 -41.7781 18 -44.3673 19 -44.1006 20 -41.7890 21 -42.4783 22 -42.4783 23 -40.7764 24 -40.7764 25 -42.6292 26 -42.6292 27 -40.7712 28 -40.7712 29 -40.4558 30 -40.4558 31 -42.8815 32 -42.8815 33 -98.3935 34 -98.3935 35 -97.1214 36 -97.1214 37 -95.7813 38 -95.7813 39 -99.3701 40 -99.3701 41 -98.8966 42 -98.8966 43 -95.8462 44 -95.8462 45 -96.6823 46 -96.6823 47 -98.2250 48 -98.2250 49 -97.4781 50 -97.4781 51 -96.4299 52 -96.4299 53 -96.7162 54 -96.7162 55 -95.9026 56 -95.9026 57 -96.1436 58 -96.1436 59 -95.6047 60 -95.6047 61 -93.9808 62 -93.9808 63 -97.4719 64 -97.4719 65 -78.3998 66 -78.3998 67 -75.6004 68 -75.6004 69 -76.1782 70 -76.1782 71 -77.8903 72 -77.8903 73 -77.9761 74 -77.9761 75 -76.5757 76 -76.5757 77 -75.5071 78 -75.5071 79 -78.8538 80 -78.8538 81 -77.8979 82 -77.8979 83 -76.5889 84 -76.5889 85 -75.4313 86 -75.4313 87 -78.8725 88 -78.8725 89 -77.9244 90 -77.9244 91 -76.9346 92 -76.9346 93 -75.0194 94 -75.0194 95 -79.2378 96 -79.2378 97 -78.7685 98 -78.7685 99 -75.1756 100 -75.1756 101 -76.5393 102 -76.5393 103 -77.8324 104 -77.8324 105 -78.5286 106 -78.5286 107 -75.7435 108 -75.7435 109 -76.2934 110 -76.2934 111 -77.9480 112 -77.9480 113 -77.9792 114 -77.9792 115 -76.6941 116 -76.6941 117 -75.5393 118 -75.5393 119 -78.9101 120 -78.9101 121 -78.2900 122 -78.2900 123 -75.2823 124 -75.2823 125 -76.0527 126 -76.0527 127 -77.5190 128 -77.5190 129 -80.0115 130 -80.0115 131 -77.7850 132 -77.7850 133 -79.9099 134 -79.9099 135 -77.5313 136 -77.5313 137 -78.9780 138 -78.9780 139 -76.7485 140 -76.7485 141 -77.4085 142 -77.4085 143 -78.0415 144 -78.0415 145 -77.9049 146 -77.9049 147 -77.1321 148 -77.1321 149 -75.7003 150 -75.7003 151 -79.0780 152 -79.0780 153 -79.0989 154 -79.0989 155 -76.8318 156 -76.8318 157 -77.2450 158 -77.2450 159 -78.6122 160 -78.6122 161 -78.8569 162 -78.8569 163 -76.9980 164 -76.9980 165 -77.0900 166 -77.0900 167 -78.3169 168 -78.3169 169 -78.9918 170 -78.9918 171 -77.5947 172 -77.5947 173 -43.0873 174 -43.0873 175 -41.2830 176 -41.2830 177 -43.6309 178 -43.6309 179 -41.4163 180 -41.4163 181 -42.6117 182 -42.6117 183 -40.6582 184 -40.6582 185 -43.7323 186 -43.7323 187 -41.4020 188 -41.4020 189 -42.5992 190 -42.5992 191 -38.9154 192 -38.9154 193 -40.7062 194 -40.7062 195 -41.2176 196 -41.2176 197 -42.1236 198 -42.1236 199 -41.0441 200 -41.0441 201 -41.0708 202 -41.0708 203 -41.2978 204 -41.2978 205 -41.2258 206 -41.2258 207 -40.5551 208 -40.5551 209 -39.0809 210 -39.0809 211 -42.5726 212 -42.5726 213 -41.5640 214 -41.5640 215 -40.6569 216 -40.6569 217 -39.0676 218 -39.0676 219 -42.6956 220 -42.6956 221 -42.8158 222 -42.8158 223 -40.7274 224 -40.7274 225 -40.9026 226 -40.9026 227 -42.2539 228 -42.2539 229 -42.5982 230 -42.5982 231 -39.8419 232 -39.8419 233 -40.7638 234 -40.7638 235 -42.0420 236 -42.0420 237 -42.3208 238 -42.3208 239 -41.1792 240 -41.1792 241 -40.8318 242 -40.8318 243 -41.6330 244 -41.6330 245 -42.3467 246 -42.3467 247 -39.7766 248 -39.7766 249 -40.3720 250 -40.3720 251 -41.7509 252 -41.7509 253 -42.4672 254 -42.4672 255 -41.1223 256 -41.1223 257 -42.5621 258 -42.5621 259 -41.0023 260 -41.0023 E-fermi : -1.1773 XC(G=0): -5.0874 alpha+bet : -4.2727 Fermi energy: -1.1772928168 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.5345 2.00000 2 -32.5345 2.00000 3 -32.2389 2.00000 4 -32.2389 2.00000 5 -31.4639 2.00000 6 -31.4639 2.00000 7 -30.9146 2.00000 8 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-0.391170 -0.255883 8.83212 19.07063 14.45169 -0.007594 0.013979 -0.086843 2.87883 0.69626 14.45169 0.007594 -0.013979 -0.086843 7.84775 15.49638 9.23315 0.119269 -0.017906 -0.114379 3.86320 4.27052 9.23315 -0.119269 0.017906 -0.114379 3.81525 4.23647 19.83115 -0.184275 0.260179 0.073858 7.89570 15.53042 19.83115 0.184275 -0.260179 0.073858 6.79427 5.59647 17.23994 0.175814 -0.015738 -0.297906 4.91668 14.17042 17.23994 -0.175814 0.015738 -0.297906 4.90554 14.09131 11.76307 0.234842 -0.061972 -0.505590 6.80541 5.67559 11.76307 -0.234842 0.061972 -0.505590 3.72423 19.05137 12.28051 -0.014635 0.107836 0.006983 7.98673 0.71553 12.28051 0.014635 -0.107836 0.006983 7.94078 0.67037 16.68948 -0.099912 -0.060820 -0.116760 3.77018 19.09653 16.68948 0.099912 0.060820 -0.116760 2.73233 9.17837 20.40685 0.039500 0.107613 0.104625 8.97862 10.58853 20.40685 -0.039500 -0.107613 0.104625 8.98220 10.53503 8.64402 -0.035471 -0.168407 -0.040455 2.72875 9.23187 8.64402 0.035471 0.168407 -0.040455 8.49932 19.23341 8.66608 0.129642 0.165722 0.088673 3.21163 0.53348 8.66608 -0.129642 -0.165722 0.088673 3.14123 0.56191 20.38149 0.545144 0.251610 -0.157845 8.56972 19.20499 20.38149 -0.545144 -0.251610 -0.157845 7.43126 9.36049 16.68952 0.082266 0.136025 0.019139 4.27969 10.40641 16.68952 -0.082266 -0.136025 0.019139 4.28812 10.53740 12.22874 0.046216 0.063738 0.024370 7.42283 9.22950 12.22874 -0.046216 -0.063738 0.024370 4.96231 15.85582 9.47806 -0.011915 0.034455 -0.154513 6.74865 3.91108 9.47806 0.011915 -0.034455 -0.154513 6.74729 3.80548 19.60713 -0.070773 0.102009 -0.042379 4.96366 15.96141 19.60713 0.070773 -0.102009 -0.042379 3.88403 5.97468 17.51577 0.037315 -0.033119 0.009249 7.82693 13.79222 17.51577 -0.037315 0.033119 0.009249 7.82342 13.76047 11.52635 -0.108878 0.145213 -0.355560 3.88753 6.00643 11.52635 0.108878 -0.145213 -0.355560 8.76448 6.86648 6.46512 -0.415323 0.043944 -0.155081 2.94647 12.90041 6.46512 0.415323 -0.043944 -0.155081 9.90301 16.64676 14.34843 -0.069106 -0.014400 0.091351 1.80794 3.12014 14.34843 0.069106 0.014400 0.091351 3.94635 17.93241 6.38325 0.016663 -0.108270 -0.038002 7.76461 1.83448 6.38325 -0.016663 0.108270 -0.038002 2.99093 8.03204 14.55822 0.050826 0.144529 -0.084459 8.72002 11.73486 14.55822 -0.050826 -0.144529 -0.084459 4.63412 19.33347 6.55319 0.084708 0.006025 0.054724 7.07683 0.43342 6.55319 -0.084708 -0.006025 0.054724 3.73810 9.36390 14.87181 -0.083136 -0.014654 0.307309 7.97285 10.40300 14.87181 0.083136 0.014654 0.307309 7.96983 8.26452 6.29752 0.191003 -0.240013 0.103034 3.74112 11.50238 6.29752 -0.191003 0.240013 0.103034 9.11121 18.10922 14.48641 0.094642 0.051520 -0.065843 2.59974 1.65768 14.48641 -0.094642 -0.051520 -0.065843 8.35220 9.74275 6.64599 0.153099 -0.045906 0.122291 3.35876 10.02415 6.64599 -0.153099 0.045906 0.122291 9.58371 19.55567 14.84185 0.004537 -0.061591 0.337166 2.12725 0.21123 14.84185 -0.004537 0.061591 0.337166 8.55577 14.86127 8.96649 -0.011406 0.031682 -0.000812 3.15518 4.90562 8.96649 0.011406 -0.031682 -0.000812 3.14604 4.96636 20.19183 0.217772 -0.134384 -0.073742 8.56491 14.80054 20.19183 -0.217772 0.134384 -0.073742 7.50064 4.96323 16.92625 -0.088872 0.100518 0.030187 4.21031 14.80367 16.92625 0.088872 -0.100518 0.030187 4.25410 14.80190 12.04374 -0.177290 0.208736 0.140438 7.45685 4.96500 12.04374 0.177290 -0.208736 0.140438 7.73913 16.11135 8.44535 0.121801 -0.066655 0.102013 3.97182 3.65555 8.44535 -0.121801 0.066655 0.102013 4.06221 3.71605 20.60738 0.062192 -0.059289 0.134461 7.64874 16.05085 20.60738 -0.062192 0.059289 0.134461 6.62909 6.23006 16.50090 0.063169 -0.163726 0.157370 5.08187 13.53684 16.50090 -0.063169 0.163726 0.157370 5.06874 13.55075 12.58074 0.046980 -0.218317 0.381752 6.64221 6.21615 12.58074 -0.046980 0.218317 0.381752 3.27835 18.16734 12.31269 -0.034772 -0.146884 -0.023120 8.43260 1.59956 12.31269 0.034772 0.146884 -0.023120 8.53056 1.45750 16.75085 0.037806 0.013407 -0.022826 3.18040 18.30940 16.75085 -0.037806 -0.013407 -0.022826 2.23555 8.32386 20.42851 -0.022770 -0.144046 0.053159 9.47540 11.44304 20.42851 0.022770 0.144046 0.053159 9.60496 11.29308 8.70474 0.094653 -0.019401 -0.019609 2.10599 8.47382 8.70474 -0.094653 0.019401 -0.019609 4.51593 18.93324 12.85314 -0.048947 0.143292 0.058342 7.19502 0.83366 12.85314 0.048947 -0.143292 0.058342 7.07689 1.02716 16.34993 0.074077 0.098355 0.078159 4.63406 18.73973 16.34993 -0.074077 -0.098355 0.078159 3.54899 8.97876 20.93679 -0.006730 -0.011327 -0.062523 8.16197 10.78813 20.93679 0.006730 0.011327 -0.062523 8.15157 10.95262 8.30288 0.057863 0.151219 -0.019892 3.55938 8.81428 8.30288 -0.057863 -0.151219 -0.019892 7.68478 18.70334 8.72773 -0.196169 -0.016477 0.019309 4.02617 1.06356 8.72773 0.196169 0.016477 0.019309 3.93119 1.14691 20.30801 -0.608605 -0.298346 0.121629 7.77976 18.61998 20.30801 0.608605 0.298346 0.121629 6.65156 8.79793 16.87198 -0.004143 -0.023756 0.009040 5.05940 10.96897 16.87198 0.004143 0.023756 0.009040 5.08347 11.05114 12.46164 0.080280 0.028758 0.018408 6.62748 8.71576 12.46164 -0.080280 -0.028758 0.018408 9.15925 18.63932 8.24038 0.019043 -0.086318 -0.036755 2.55171 1.12758 8.24038 -0.019043 0.086318 -0.036755 2.38300 1.00124 20.86534 -0.002549 0.135631 -0.039789 9.32796 18.76566 20.86534 0.002549 -0.135631 -0.039789 8.15895 8.80216 16.32396 -0.086871 -0.077010 0.065078 3.55200 10.96474 16.32396 0.086871 0.077010 0.065078 3.61149 10.81631 12.88412 -0.011113 -0.076256 0.005895 8.09946 8.95059 12.88412 0.011113 0.076256 0.005895 4.81316 15.82583 8.49699 -0.015848 0.051092 0.147524 6.89779 3.94106 8.49699 0.015848 -0.051092 0.147524 6.86741 4.05069 20.53622 0.037993 0.021980 0.103950 4.84355 15.71620 20.53622 -0.037993 -0.021980 0.103950 3.78956 5.94639 16.53922 -0.006070 -0.010424 0.019300 7.92139 13.82051 16.53922 0.006070 0.010424 0.019300 7.90553 13.87106 12.50670 0.052440 -0.028392 0.423601 3.80542 5.89584 12.50670 -0.052440 0.028392 0.423601 4.63342 16.73690 9.75563 0.034465 0.023012 0.010065 7.07753 3.03000 9.75563 -0.034465 -0.023012 0.010065 7.27159 2.95372 19.48663 -0.065142 -0.044423 0.066530 4.43936 16.81318 19.48663 0.065142 0.044423 0.066530 3.56290 6.86790 17.77918 0.039604 0.026790 0.022601 8.14806 12.89899 17.77918 -0.039604 -0.026790 0.022601 8.24010 12.88382 11.35433 0.063063 -0.117582 -0.001371 3.47086 6.88307 11.35433 -0.063063 0.117582 -0.001371 8.36905 5.95760 6.41899 0.028900 0.022993 -0.009265 3.34190 13.80930 6.41899 -0.028900 -0.022993 -0.009265 9.44449 15.79583 14.58462 0.046127 0.120647 0.002129 2.26647 3.97107 14.58462 -0.046127 -0.120647 0.002129 9.66644 6.78298 6.85149 0.198722 0.033401 0.110945 2.04452 12.98391 6.85149 -0.198722 -0.033401 0.110945 10.79948 16.61698 14.77134 -0.020451 0.008008 0.074517 0.91147 3.14992 14.77134 0.020451 -0.008008 0.074517 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000001 0.132233 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.1161577636 eV energy without entropy= -1369.1161577636 energy(sigma->0) = -1369.11615776 d Force = 0.5609332E-01[ 0.573E-02, 0.106E+00] d Energy = 0.5631812E-01-0.225E-03 d Force = 0.2285560E+02[ 0.230E+02, 0.227E+02] d Ewald = 0.2285511E+02 0.492E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7756486E-01 (-0.1664373E+01) number of electron 1120.0000142 magnetization augmentation part 69.9349723 magnetization free energy = -0.134732104724E+04 energy without entropy= -0.134732104724E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4031730E-01 (-0.4638673E-01) number of electron 1120.0000142 magnetization augmentation part 69.9266681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8743 0.8743 free energy = -0.134736136453E+04 energy without entropy= -0.134736136453E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1897067E-02 (-0.1228308E-02) number of electron 1120.0000142 magnetization augmentation part 69.9301208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3231 1.1142 1.5320 free energy = -0.134735946747E+04 energy without entropy= -0.134735946747E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7481661E-03 (-0.7285491E-03) number of electron 1120.0000142 magnetization augmentation part 69.9323166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2708 1.9413 1.0446 0.8264 free energy = -0.134735871930E+04 energy without entropy= -0.134735871930E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1333549E-04 (-0.1342220E-03) number of electron 1120.0000142 magnetization augmentation part 69.9310781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3173 2.4313 1.0104 1.0104 0.8170 free energy = -0.134735873264E+04 energy without entropy= -0.134735873264E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.3438682E-04 (-0.3507444E-04) number of electron 1120.0000142 magnetization augmentation part 69.9310781 magnetization free energy = -0.134735876702E+04 energy without entropy= -0.134735876702E+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 -39.8255 2 -39.8255 3 -38.0813 4 -38.0813 5 -39.5166 6 -39.5166 7 -37.6689 8 -37.6689 9 -38.1909 10 -38.1909 11 -36.7199 12 -36.7199 13 -36.4864 14 -36.4864 15 -38.7484 16 -38.7484 17 -41.7603 18 -44.3413 19 -44.0367 20 -41.7723 21 -42.4934 22 -42.4934 23 -40.7838 24 -40.7838 25 -42.6252 26 -42.6252 27 -40.7479 28 -40.7479 29 -40.4520 30 -40.4520 31 -42.8742 32 -42.8742 33 -98.4010 34 -98.4010 35 -97.0990 36 -97.0990 37 -95.7833 38 -95.7833 39 -99.3686 40 -99.3686 41 -98.8918 42 -98.8918 43 -95.8279 44 -95.8279 45 -96.6734 46 -96.6734 47 -98.2315 48 -98.2315 49 -97.4932 50 -97.4932 51 -96.4377 52 -96.4377 53 -96.7171 54 -96.7171 55 -95.9049 56 -95.9049 57 -96.1603 58 -96.1603 59 -95.5942 60 -95.5942 61 -93.9690 62 -93.9690 63 -97.4829 64 -97.4829 65 -78.3987 66 -78.3987 67 -75.5814 68 -75.5814 69 -76.1759 70 -76.1759 71 -77.8915 72 -77.8915 73 -77.9919 74 -77.9919 75 -76.5431 76 -76.5431 77 -75.5270 78 -75.5270 79 -78.8316 80 -78.8316 81 -77.9021 82 -77.9021 83 -76.5657 84 -76.5657 85 -75.4503 86 -75.4503 87 -78.8525 88 -78.8525 89 -77.9206 90 -77.9206 91 -76.9227 92 -76.9227 93 -74.9883 94 -74.9883 95 -79.2618 96 -79.2618 97 -78.7804 98 -78.7804 99 -75.1745 100 -75.1745 101 -76.5386 102 -76.5386 103 -77.8226 104 -77.8226 105 -78.5281 106 -78.5281 107 -75.7252 108 -75.7252 109 -76.2882 110 -76.2882 111 -77.9507 112 -77.9507 113 -77.9922 114 -77.9922 115 -76.6736 116 -76.6736 117 -75.5526 118 -75.5526 119 -78.9264 120 -78.9264 121 -78.2757 122 -78.2757 123 -75.2639 124 -75.2639 125 -76.0289 126 -76.0289 127 -77.5482 128 -77.5482 129 -79.9990 130 -79.9990 131 -77.7823 132 -77.7823 133 -79.9150 134 -79.9150 135 -77.5099 136 -77.5099 137 -79.0008 138 -79.0008 139 -76.7612 140 -76.7612 141 -77.4182 142 -77.4182 143 -78.0414 144 -78.0414 145 -77.8916 146 -77.8916 147 -77.1271 148 -77.1271 149 -75.6780 150 -75.6780 151 -79.0843 152 -79.0843 153 -79.1016 154 -79.1016 155 -76.8172 156 -76.8172 157 -77.2642 158 -77.2642 159 -78.6029 160 -78.6029 161 -78.8752 162 -78.8752 163 -76.9959 164 -76.9959 165 -77.0954 166 -77.0954 167 -78.3211 168 -78.3211 169 -79.0115 170 -79.0115 171 -77.5895 172 -77.5895 173 -43.0433 174 -43.0433 175 -41.3050 176 -41.3050 177 -43.6010 178 -43.6010 179 -41.3949 180 -41.3949 181 -42.6047 182 -42.6047 183 -40.6333 184 -40.6333 185 -43.7316 186 -43.7316 187 -41.3541 188 -41.3541 189 -42.6256 190 -42.6256 191 -38.9570 192 -38.9570 193 -40.7591 194 -40.7591 195 -41.1832 196 -41.1832 197 -42.1631 198 -42.1631 199 -41.0124 200 -41.0124 201 -41.1032 202 -41.1032 203 -41.2568 204 -41.2568 205 -41.1990 206 -41.1990 207 -40.5363 208 -40.5363 209 -39.0432 210 -39.0432 211 -42.5581 212 -42.5581 213 -41.5416 214 -41.5416 215 -40.6557 216 -40.6557 217 -39.0412 218 -39.0412 219 -42.6867 220 -42.6867 221 -42.7907 222 -42.7907 223 -40.7769 224 -40.7769 225 -40.8977 226 -40.8977 227 -42.2414 228 -42.2414 229 -42.5700 230 -42.5700 231 -39.8187 232 -39.8187 233 -40.7775 234 -40.7775 235 -42.0307 236 -42.0307 237 -42.3616 238 -42.3616 239 -41.1573 240 -41.1573 241 -40.8398 242 -40.8398 243 -41.5796 244 -41.5796 245 -42.3695 246 -42.3695 247 -39.7705 248 -39.7705 249 -40.3821 250 -40.3821 251 -41.7315 252 -41.7315 253 -42.4955 254 -42.4955 255 -41.1329 256 -41.1329 257 -42.5446 258 -42.5446 259 -40.9816 260 -40.9816 E-fermi : -1.1774 XC(G=0): -5.0873 alpha+bet : -4.2727 Fermi energy: -1.1774421795 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.5470 2.00000 2 -32.5470 2.00000 3 -32.2516 2.00000 4 -32.2516 2.00000 5 -31.4810 2.00000 6 -31.4810 2.00000 7 -30.9271 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-0.292367 -0.266564 8.83284 19.07200 14.45652 0.036246 0.010447 -0.103512 2.87811 0.69490 14.45652 -0.036246 -0.010447 -0.103512 7.85145 15.49330 9.23187 0.108539 -0.048704 -0.051709 3.85950 4.27359 9.23187 -0.108539 0.048704 -0.051709 3.81706 4.23770 19.83311 -0.118945 0.152473 0.183615 7.89389 15.52920 19.83311 0.118945 -0.152473 0.183615 6.79733 5.59309 17.23510 0.067574 -0.002039 -0.132029 4.91362 14.17381 17.23510 -0.067574 0.002039 -0.132029 4.90737 14.09078 11.75923 0.197251 -0.107103 -0.300735 6.80358 5.67612 11.75923 -0.197251 0.107103 -0.300735 3.72118 19.05194 12.27775 -0.020194 0.061900 0.024480 7.98977 0.71495 12.27775 0.020194 -0.061900 0.024480 7.93846 0.67092 16.68913 -0.052699 -0.055665 -0.117266 3.77249 19.09597 16.68913 0.052699 0.055665 -0.117266 2.73215 9.17745 20.40868 0.044717 0.099696 0.085294 8.97880 10.58945 20.40868 -0.044717 -0.099696 0.085294 8.97973 10.53303 8.64358 0.002063 -0.053322 -0.078151 2.73122 9.23386 8.64358 -0.002063 0.053322 -0.078151 8.50118 19.23548 8.66792 0.099303 0.020061 0.041105 3.20977 0.53142 8.66792 -0.099303 -0.020061 0.041105 3.14003 0.56556 20.37963 0.299676 0.105770 -0.118304 8.57092 19.20133 20.37963 -0.299676 -0.105770 -0.118304 7.43350 9.36183 16.69338 0.019568 0.069707 0.015793 4.27745 10.40507 16.69338 -0.019568 -0.069707 0.015793 4.28990 10.54137 12.22642 0.043984 0.052910 0.023159 7.42105 9.22553 12.22642 -0.043984 -0.052910 0.023159 4.96388 15.85769 9.47633 0.014865 0.018013 -0.067125 6.74707 3.90920 9.47633 -0.014865 -0.018013 -0.067125 6.74663 3.80587 19.60917 -0.057179 0.113032 0.037091 4.96432 15.96103 19.60917 0.057179 -0.113032 0.037091 3.88589 5.97435 17.51485 0.051085 -0.037659 0.056004 7.82506 13.79255 17.51485 -0.051085 0.037659 0.056004 7.82461 13.76192 11.52318 -0.050040 0.085385 -0.097846 3.88634 6.00497 11.52318 0.050040 -0.085385 -0.097846 8.76029 6.87151 6.46402 -0.324237 0.024094 -0.119062 2.95067 12.89538 6.46402 0.324237 -0.024094 -0.119062 9.90440 16.64859 14.35124 -0.058314 0.012454 0.057196 1.80656 3.11831 14.35124 0.058314 -0.012454 0.057196 3.93944 17.93435 6.37405 -0.006302 0.026232 -0.044062 7.77152 1.83254 6.37405 0.006302 -0.026232 -0.044062 2.99054 8.03514 14.55341 0.061819 0.075417 -0.063199 8.72041 11.73176 14.55341 -0.061819 -0.075417 -0.063199 4.62736 19.33705 6.55480 0.017835 -0.023892 0.031144 7.08359 0.42985 6.55480 -0.017835 0.023892 0.031144 3.73069 9.36543 14.89263 -0.100014 -0.035185 0.293441 7.98026 10.40147 14.89263 0.100014 0.035185 0.293441 7.96534 8.26781 6.28788 0.160098 -0.175835 0.116184 3.74561 11.49908 6.28788 -0.160098 0.175835 0.116184 9.11391 18.10998 14.47737 0.088798 0.079169 -0.045328 2.59705 1.65692 14.47737 -0.088798 -0.079169 -0.045328 8.34580 9.74347 6.65081 0.144068 -0.048060 0.120633 3.36515 10.02342 6.65081 -0.144068 0.048060 0.120633 9.58063 19.55321 14.86180 -0.033558 -0.088639 0.326694 2.13033 0.21369 14.86180 0.033558 0.088639 0.326694 8.56002 14.85966 8.96576 0.004713 0.013322 -0.005679 3.15093 4.90724 8.96576 -0.004713 -0.013322 -0.005679 3.15002 4.96490 20.19278 0.181541 -0.091921 -0.057913 8.56093 14.80200 20.19278 -0.181541 0.091921 -0.057913 7.50220 4.96379 16.92335 0.013162 0.015064 -0.022158 4.20875 14.80310 16.92335 -0.013162 -0.015064 -0.022158 4.25464 14.80436 12.04207 -0.107943 0.133052 0.108598 7.45632 4.96254 12.04207 0.107943 -0.133052 0.108598 7.74523 16.11041 8.44801 0.112682 -0.022560 0.049120 3.96572 3.65649 8.44801 -0.112682 0.022560 0.049120 4.06365 3.71623 20.61253 0.028993 0.018890 0.007045 7.64730 16.05067 20.61253 -0.028993 -0.018890 0.007045 6.63015 6.22873 16.50184 0.057010 -0.098540 0.063099 5.08080 13.53817 16.50184 -0.057010 0.098540 0.063099 5.06965 13.54783 12.58106 0.018246 -0.121591 0.240254 6.64130 6.21907 12.58106 -0.018246 0.121591 0.240254 3.28007 18.16359 12.30888 0.004485 -0.084465 -0.011838 8.43088 1.60331 12.30888 -0.004485 0.084465 -0.011838 8.53559 1.45382 16.74783 0.006789 -0.015230 -0.020743 3.17537 18.31308 16.74783 -0.006789 0.015230 -0.020743 2.23586 8.32107 20.43040 0.019126 -0.107933 0.065839 9.47510 11.44583 20.43040 -0.019126 0.107933 0.065839 9.61244 11.28575 8.70087 0.035586 -0.094384 -0.014235 2.09852 8.48115 8.70087 -0.035586 0.094384 -0.014235 4.51213 18.94223 12.85434 -0.091234 0.142538 0.051658 7.19883 0.82467 12.85434 0.091234 -0.142538 0.051658 7.07627 1.03339 16.35310 0.054295 0.107540 0.071987 4.63469 18.73351 16.35310 -0.054295 -0.107540 0.071987 3.55270 8.98182 20.93527 -0.035294 -0.032873 -0.066605 8.15825 10.78508 20.93527 0.035294 0.032873 -0.066605 8.15346 10.96210 8.30219 0.098005 0.108734 0.003018 3.55749 8.80479 8.30219 -0.098005 -0.108734 0.003018 7.68147 18.70868 8.72831 -0.105186 0.053267 0.019252 4.02948 1.05821 8.72831 0.105186 -0.053267 0.019252 3.92631 1.14629 20.30778 -0.415555 -0.140699 0.109301 7.78465 18.62061 20.30778 0.415555 0.140699 0.109301 6.65030 8.80099 16.87550 0.050970 0.025602 -0.004662 5.06065 10.96591 16.87550 -0.050970 -0.025602 -0.004662 5.08696 11.05203 12.46307 0.033876 0.012014 0.021578 6.62399 8.71487 12.46307 -0.033876 -0.012014 0.021578 9.15648 18.63263 8.24151 -0.040776 -0.006102 0.002372 2.55448 1.13427 8.24151 0.040776 0.006102 0.002372 2.37748 1.00164 20.86202 0.041595 0.134733 -0.049039 9.33347 18.76525 20.86202 -0.041595 -0.134733 -0.049039 8.15717 8.79831 16.32729 -0.087478 -0.064676 0.069484 3.55378 10.96859 16.32729 0.087478 0.064676 0.069484 3.61087 10.81135 12.88357 0.022749 -0.072009 0.002955 8.10008 8.95554 12.88357 -0.022749 0.072009 0.002955 4.80998 15.82864 8.49820 -0.023815 0.049031 0.060339 6.90097 3.93825 8.49820 0.023815 -0.049031 0.060339 6.86871 4.05447 20.53878 0.025511 0.002664 0.026889 4.84225 15.71242 20.53878 -0.025511 -0.002664 0.026889 3.78863 5.94677 16.53921 -0.007894 -0.008996 -0.013203 7.92232 13.82013 16.53921 0.007894 0.008996 -0.013203 7.90434 13.87079 12.50982 0.038703 -0.053410 0.203189 3.80661 5.89611 12.50982 -0.038703 0.053410 0.203189 4.63564 16.73758 9.75675 0.027019 0.039880 0.017811 7.07531 3.02932 9.75675 -0.027019 -0.039880 0.017811 7.26929 2.95261 19.49196 -0.062376 -0.044373 0.053929 4.44167 16.81429 19.49196 0.062376 0.044373 0.053929 3.56625 6.86689 17.78109 0.033988 0.036343 0.020324 8.14470 12.90001 17.78109 -0.033988 -0.036343 0.020324 8.24048 12.88227 11.35262 0.029266 -0.049984 0.010140 3.47047 6.88463 11.35262 -0.029266 0.049984 0.010140 8.36695 5.96209 6.41627 0.027152 0.023430 -0.008498 3.34400 13.80480 6.41627 -0.027152 -0.023430 -0.008498 9.44361 15.79947 14.58513 0.032122 0.093302 0.019349 2.26734 3.96743 14.58513 -0.032122 -0.093302 0.019349 9.66015 6.78890 6.86251 0.108132 0.043487 0.054285 2.05080 12.97800 6.86251 -0.108132 -0.043487 0.054285 10.79836 16.61864 14.78060 -0.019213 0.007259 0.073274 0.91259 3.14826 14.78060 0.019213 -0.007259 0.073274 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000001 0.125884 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.2362181291 eV energy without entropy= -1369.2362181291 energy(sigma->0) = -1369.23621813 d Force = 0.1190785E+00[ 0.970E-01, 0.141E+00] d Energy = 0.1200604E+00-0.982E-03 d Force = 0.6817033E+01[ 0.691E+01, 0.673E+01] d Ewald = 0.6817385E+01-0.352E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.120060 1 .order -0.119078 -0.141144 -0.097013 (g-gl).g = 0.583E+00 g.g = 0.653E+00 gl.gl = 0.412E+00 g(Force) = 0.653E+00 g(Stress)= 0.000E+00 ortho = 0.122E-01 gamma = 1.41398 trial = 0.21063 opt step = 0.55342 (harmonic = 0.67365) maximal distance =0.05468793 next E = -1369.319393 (d E = -0.20324) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.6382656E-02 (-0.4404026E+01) number of electron 1120.0000159 magnetization augmentation part 69.9552400 magnetization free energy = -0.134735234998E+04 energy without entropy= -0.134735234998E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1068603E+00 (-0.1230712E+00) number of electron 1120.0000159 magnetization augmentation part 69.9426294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8793 0.8793 free energy = -0.134745921028E+04 energy without entropy= -0.134745921028E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.5144880E-02 (-0.3253298E-02) number of electron 1120.0000159 magnetization augmentation part 69.9463226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3290 1.1083 1.5497 free energy = -0.134745406540E+04 energy without entropy= -0.134745406540E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2085589E-02 (-0.1925577E-02) number of electron 1120.0000159 magnetization augmentation part 69.9486343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 1.9516 1.0383 0.8300 free energy = -0.134745197981E+04 energy without entropy= -0.134745197981E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3091786E-04 (-0.3489280E-03) number of electron 1120.0000159 magnetization augmentation part 69.9466541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 2.4347 1.0159 1.0159 0.8142 free energy = -0.134745194889E+04 energy without entropy= -0.134745194889E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3897444E-04 (-0.9395082E-04) number of electron 1120.0000159 magnetization augmentation part 69.9466541 magnetization free energy = -0.134745198787E+04 energy without entropy= -0.134745198787E+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 -39.8449 2 -39.8449 3 -38.0930 4 -38.0930 5 -39.5407 6 -39.5407 7 -37.6810 8 -37.6810 9 -38.2114 10 -38.2114 11 -36.7139 12 -36.7139 13 -36.4892 14 -36.4892 15 -38.7719 16 -38.7719 17 -41.7358 18 -44.2918 19 -43.9388 20 -41.7459 21 -42.5143 22 -42.5143 23 -40.7997 24 -40.7997 25 -42.6197 26 -42.6197 27 -40.7180 28 -40.7180 29 -40.4471 30 -40.4471 31 -42.8544 32 -42.8544 33 -98.4137 34 -98.4137 35 -97.0701 36 -97.0701 37 -95.7866 38 -95.7866 39 -99.3606 40 -99.3606 41 -98.8869 42 -98.8869 43 -95.8068 44 -95.8068 45 -96.6630 46 -96.6630 47 -98.2378 48 -98.2378 49 -97.5179 50 -97.5179 51 -96.4514 52 -96.4514 53 -96.7204 54 -96.7204 55 -95.9089 56 -95.9089 57 -96.1880 58 -96.1880 59 -95.5820 60 -95.5820 61 -93.9505 62 -93.9505 63 -97.4985 64 -97.4985 65 -78.3980 66 -78.3980 67 -75.5569 68 -75.5569 69 -76.1751 70 -76.1751 71 -77.8890 72 -77.8890 73 -78.0178 74 -78.0178 75 -76.4970 76 -76.4970 77 -75.5589 78 -75.5589 79 -78.7895 80 -78.7895 81 -77.9100 82 -77.9100 83 -76.5344 84 -76.5344 85 -75.4806 86 -75.4806 87 -78.8135 88 -78.8135 89 -77.9156 90 -77.9156 91 -76.9096 92 -76.9096 93 -74.9355 94 -74.9355 95 -79.2946 96 -79.2946 97 -78.8015 98 -78.8015 99 -75.1812 100 -75.1812 101 -76.5401 102 -76.5401 103 -77.8036 104 -77.8036 105 -78.5303 106 -78.5303 107 -75.7021 108 -75.7021 109 -76.2829 110 -76.2829 111 -77.9502 112 -77.9502 113 -78.0134 114 -78.0134 115 -76.6482 116 -76.6482 117 -75.5747 118 -75.5747 119 -78.9480 120 -78.9480 121 -78.2545 122 -78.2545 123 -75.2402 124 -75.2402 125 -75.9947 126 -75.9947 127 -77.5928 128 -77.5928 129 -79.9819 130 -79.9819 131 -77.7766 132 -77.7766 133 -79.9171 134 -79.9171 135 -77.4760 136 -77.4760 137 -79.0372 138 -79.0372 139 -76.7838 140 -76.7838 141 -77.4380 142 -77.4380 143 -78.0383 144 -78.0383 145 -77.8706 146 -77.8706 147 -77.1255 148 -77.1255 149 -75.6392 150 -75.6392 151 -79.0885 152 -79.0885 153 -79.1081 154 -79.1081 155 -76.8022 156 -76.8022 157 -77.2986 158 -77.2986 159 -78.5825 160 -78.5825 161 -78.9038 162 -78.9038 163 -76.9963 164 -76.9963 165 -77.1072 166 -77.1072 167 -78.3246 168 -78.3246 169 -79.0404 170 -79.0404 171 -77.5831 172 -77.5831 173 -42.9748 174 -42.9748 175 -41.3394 176 -41.3394 177 -43.5571 178 -43.5571 179 -41.3516 180 -41.3516 181 -42.5858 182 -42.5858 183 -40.5922 184 -40.5922 185 -43.7231 186 -43.7231 187 -41.2717 188 -41.2717 189 -42.6677 190 -42.6677 191 -39.0281 192 -39.0281 193 -40.8521 194 -40.8521 195 -41.1260 196 -41.1260 197 -42.2276 198 -42.2276 199 -40.9651 200 -40.9651 201 -41.1602 202 -41.1602 203 -41.1903 204 -41.1903 205 -41.1556 206 -41.1556 207 -40.5112 208 -40.5112 209 -38.9795 210 -38.9795 211 -42.5265 212 -42.5265 213 -41.5043 214 -41.5043 215 -40.6606 216 -40.6606 217 -38.9944 218 -38.9944 219 -42.6627 220 -42.6627 221 -42.7529 222 -42.7529 223 -40.8738 224 -40.8738 225 -40.8941 226 -40.8941 227 -42.2143 228 -42.2143 229 -42.5260 230 -42.5260 231 -39.7881 232 -39.7881 233 -40.8033 234 -40.8033 235 -42.0037 236 -42.0037 237 -42.4267 238 -42.4267 239 -41.1258 240 -41.1258 241 -40.8561 242 -40.8561 243 -41.4946 244 -41.4946 245 -42.4046 246 -42.4046 247 -39.7653 248 -39.7653 249 -40.4021 250 -40.4021 251 -41.6956 252 -41.6956 253 -42.5398 254 -42.5398 255 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-0.059093 0.84693 6.48010 11.78492 0.080548 -0.077761 -0.059093 3.77199 18.92564 6.28044 0.202052 -0.148315 -0.064040 7.93896 0.84125 6.28044 -0.202052 0.148315 -0.064040 2.97161 9.01161 14.39793 0.050767 0.204829 0.058249 8.73934 10.75529 14.39793 -0.050767 -0.204829 0.058249 7.60832 9.22640 6.26062 -0.029909 0.119277 -0.304479 4.10263 10.54050 6.26062 0.029909 -0.119277 -0.304479 8.83402 19.07422 14.46438 0.122281 0.017634 -0.113344 2.87693 0.69268 14.46438 -0.122281 -0.017634 -0.113344 7.85747 15.48830 9.22980 0.071150 -0.081726 0.048725 3.85348 4.27860 9.22980 -0.071150 0.081726 0.048725 3.82001 4.23969 19.83630 -0.007987 -0.038215 0.350209 7.89094 15.52720 19.83630 0.007987 0.038215 0.350209 6.80231 5.58758 17.22722 -0.100968 0.011570 0.115410 4.90864 14.17931 17.22722 0.100968 -0.011570 0.115410 4.91035 14.08992 11.75298 0.115080 -0.155575 0.031624 6.80061 5.67698 11.75298 -0.115080 0.155575 0.031624 3.71622 19.05288 12.27325 -0.010018 -0.023313 0.036380 7.99473 0.71402 12.27325 0.010018 0.023313 0.036380 7.93469 0.67183 16.68857 0.025500 -0.027326 -0.112694 3.77626 19.09507 16.68857 -0.025500 0.027326 -0.112694 2.73185 9.17596 20.41166 0.048590 0.085475 0.058653 8.97910 10.59093 20.41166 -0.048590 -0.085475 0.058653 8.97570 10.52979 8.64287 0.054698 0.131558 -0.145778 2.73525 9.23711 8.64287 -0.054698 -0.131558 -0.145778 8.50422 19.23884 8.67090 0.037088 -0.212615 -0.037374 3.20673 0.52806 8.67090 -0.037088 0.212615 -0.037374 3.13807 0.57152 20.37660 -0.092623 -0.157404 -0.046226 8.57288 19.19538 20.37660 0.092623 0.157404 -0.046226 7.43714 9.36401 16.69967 -0.088249 -0.039931 -0.009338 4.27382 10.40289 16.69967 0.088249 0.039931 -0.009338 4.29279 10.54784 12.22264 0.033616 0.055796 0.041321 7.41816 9.21906 12.22264 -0.033616 -0.055796 0.041321 4.96645 15.86074 9.47351 0.046764 -0.013088 0.070669 6.74450 3.90615 9.47351 -0.046764 0.013088 0.070669 6.74556 3.80649 19.61249 -0.046163 0.129943 0.170680 4.96539 15.96040 19.61249 0.046163 -0.129943 0.170680 3.88893 5.97380 17.51337 0.071546 -0.048379 0.137123 7.82202 13.79309 17.51337 -0.071546 0.048379 0.137123 7.82656 13.76429 11.51804 0.049600 -0.000669 0.284285 3.88439 6.00260 11.51804 -0.049600 0.000669 0.284285 8.75346 6.87970 6.46224 -0.152985 0.006067 -0.034190 2.95750 12.88720 6.46224 0.152985 -0.006067 -0.034190 9.90666 16.65157 14.35581 -0.041714 0.048602 0.015013 1.80430 3.11533 14.35581 0.041714 -0.048602 0.015013 3.92819 17.93751 6.35907 -0.044883 0.244143 -0.047920 7.78276 1.82939 6.35907 0.044883 -0.244143 -0.047920 2.98990 8.04019 14.54558 0.080972 -0.029832 -0.030525 8.72105 11.72671 14.54558 -0.080972 0.029832 -0.030525 4.61637 19.34286 6.55743 -0.092992 -0.071890 -0.007994 7.09458 0.42403 6.55743 0.092992 0.071890 -0.007994 3.71862 9.36791 14.92650 -0.150158 -0.083397 0.249424 7.99233 10.39899 14.92650 0.150158 0.083397 0.249424 7.95804 8.27317 6.27219 0.108347 -0.063898 0.141225 3.75292 11.49372 6.27219 -0.108347 0.063898 0.141225 9.11830 18.11122 14.46266 0.077895 0.140086 -0.008386 2.59266 1.65568 14.46266 -0.077895 -0.140086 -0.008386 8.33540 9.74465 6.65865 0.126773 -0.054339 0.117541 3.37555 10.02225 6.65865 -0.126773 0.054339 0.117541 9.57561 19.54922 14.89426 -0.109704 -0.145665 0.295540 2.13534 0.21768 14.89426 0.109704 0.145665 0.295540 8.56694 14.85704 8.96458 0.031292 -0.017094 -0.013188 3.14401 4.90986 8.96458 -0.031292 0.017094 -0.013188 3.15650 4.96252 20.19432 0.117625 -0.016356 -0.029216 8.55445 14.80437 20.19432 -0.117625 0.016356 -0.029216 7.50474 4.96471 16.91862 0.188298 -0.129821 -0.110764 4.20621 14.80219 16.91862 -0.188298 0.129821 -0.110764 4.25551 14.80837 12.03937 0.000692 0.012493 0.057531 7.45544 4.95852 12.03937 -0.000692 -0.012493 0.057531 7.75516 16.10888 8.45234 0.098359 0.049438 -0.035686 3.95580 3.65802 8.45234 -0.098359 -0.049438 -0.035686 4.06600 3.71652 20.62091 -0.021976 0.142575 -0.194397 7.64495 16.05038 20.62091 0.021976 -0.142575 -0.194397 6.63188 6.22655 16.50336 0.046066 0.009719 -0.090273 5.07907 13.54034 16.50336 -0.046066 -0.009719 -0.090273 5.07114 13.54309 12.58158 -0.025427 0.030320 0.017219 6.63981 6.22381 12.58158 0.025427 -0.030320 0.017219 3.28288 18.15747 12.30269 0.068069 0.018531 0.007465 8.42808 1.60942 12.30269 -0.068069 -0.018531 0.007465 8.54377 1.44783 16.74291 -0.047448 -0.064530 -0.018172 3.16718 18.31906 16.74291 0.047448 0.064530 -0.018172 2.23635 8.31654 20.43348 0.086108 -0.049532 0.086365 9.47460 11.45036 20.43348 -0.086108 0.049532 0.086365 9.62460 11.27382 8.69458 -0.071883 -0.220889 -0.004536 2.08635 8.49308 8.69458 0.071883 0.220889 -0.004536 4.50594 18.95687 12.85628 -0.165267 0.139145 0.035252 7.20501 0.81003 12.85628 0.165267 -0.139145 0.035252 7.07525 1.04352 16.35826 0.026392 0.122150 0.062873 4.63570 18.72338 16.35826 -0.026392 -0.122150 0.062873 3.55875 8.98680 20.93279 -0.083525 -0.068109 -0.073675 8.15220 10.78010 20.93279 0.083525 0.068109 -0.073675 8.15653 10.97754 8.30106 0.170149 0.032964 0.043803 3.55442 8.78936 8.30106 -0.170149 -0.032964 0.043803 7.67609 18.71739 8.72926 0.044304 0.162948 0.019987 4.03486 1.04951 8.72926 -0.044304 -0.162948 0.019987 3.91836 1.14526 20.30740 -0.083992 0.127546 0.089904 7.79259 18.62163 20.30740 0.083992 -0.127546 0.089904 6.64826 8.80596 16.88123 0.140209 0.104877 -0.027047 5.06269 10.96094 16.88123 -0.140209 -0.104877 -0.027047 5.09263 11.05348 12.46541 -0.043374 -0.016472 0.023981 6.61832 8.71342 12.46541 0.043374 0.016472 0.023981 9.15196 18.62174 8.24335 -0.139288 0.129901 0.068729 2.55899 1.14515 8.24335 0.139288 -0.129901 0.068729 2.36850 1.00230 20.85663 0.112852 0.134576 -0.062739 9.34245 18.76459 20.85663 -0.112852 -0.134576 -0.062739 8.15428 8.79204 16.33270 -0.091289 -0.042784 0.077941 3.55668 10.97486 16.33270 0.091289 0.042784 0.077941 3.60986 10.80329 12.88269 0.082325 -0.066905 -0.007166 8.10109 8.96361 12.88269 -0.082325 0.066905 -0.007166 4.80481 15.83322 8.50016 -0.039517 0.044886 -0.082619 6.90615 3.93368 8.50016 0.039517 -0.044886 -0.082619 6.87082 4.06062 20.54296 0.004854 -0.029687 -0.097270 4.84013 15.70628 20.54296 -0.004854 0.029687 -0.097270 3.78711 5.94738 16.53920 -0.011114 -0.006630 -0.066103 7.92384 13.81951 16.53920 0.011114 0.006630 -0.066103 7.90241 13.87035 12.51489 0.020591 -0.089959 -0.139914 3.80854 5.89655 12.51489 -0.020591 0.089959 -0.139914 4.63925 16.73869 9.75857 0.016055 0.065894 0.030590 7.07170 3.02820 9.75857 -0.016055 -0.065894 0.030590 7.26554 2.95081 19.50063 -0.059196 -0.041944 0.034012 4.44541 16.81609 19.50063 0.059196 0.041944 0.034012 3.57170 6.86524 17.78419 0.025978 0.051077 0.017335 8.13925 12.90165 17.78419 -0.025978 -0.051077 0.017335 8.24110 12.87973 11.34982 -0.024029 0.057163 0.027462 3.46985 6.88717 11.34982 0.024029 -0.057163 0.027462 8.36354 5.96941 6.41185 0.025280 0.025749 -0.007156 3.34741 13.79749 6.41185 -0.025280 -0.025749 -0.007156 9.44218 15.80539 14.58596 0.008993 0.048460 0.046706 2.26877 3.96151 14.58596 -0.008993 -0.048460 0.046706 9.64991 6.79853 6.88045 -0.043044 0.059289 -0.045439 2.06104 12.96837 6.88045 0.043044 -0.059289 -0.045439 10.79654 16.62134 14.79566 -0.019500 0.005633 0.068726 0.91441 3.14555 14.79566 0.019500 -0.005633 0.068726 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000002 0.093431 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.3363795725 eV energy without entropy= -1369.3363795725 energy(sigma->0) = -1369.33637957 d Force = 0.9814819E-01[ 0.384E-01, 0.158E+00] d Energy = 0.1001614E+00-0.201E-02 d Force = 0.1147184E+02[ 0.117E+02, 0.112E+02] d Ewald = 0.1147364E+02-0.180E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.5573417E-02 (-0.4565784E+00) number of electron 1120.0000164 magnetization augmentation part 69.9516214 magnetization free energy = -0.134744637548E+04 energy without entropy= -0.134744637548E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1114740E-01 (-0.1281048E-01) number of electron 1120.0000164 magnetization augmentation part 69.9473290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8824 0.8824 free energy = -0.134745752288E+04 energy without entropy= -0.134745752288E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4843031E-03 (-0.3368583E-03) number of electron 1120.0000164 magnetization augmentation part 69.9495557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 1.0983 1.5925 free energy = -0.134745703857E+04 energy without entropy= -0.134745703857E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1618970E-03 (-0.1981728E-03) number of electron 1120.0000164 magnetization augmentation part 69.9508382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 1.9901 1.0389 0.8322 free energy = -0.134745687668E+04 energy without entropy= -0.134745687668E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3050380E-04 (-0.3773249E-04) number of electron 1120.0000164 magnetization augmentation part 69.9508382 magnetization free energy = -0.134745690718E+04 energy without entropy= -0.134745690718E+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 -39.8534 2 -39.8534 3 -38.0967 4 -38.0967 5 -39.5495 6 -39.5495 7 -37.6847 8 -37.6847 9 -38.2196 10 -38.2196 11 -36.7110 12 -36.7110 13 -36.4902 14 -36.4902 15 -38.7807 16 -38.7807 17 -41.7257 18 -44.2743 19 -43.9067 20 -41.7364 21 -42.5225 22 -42.5225 23 -40.8050 24 -40.8050 25 -42.6179 26 -42.6179 27 -40.7060 28 -40.7060 29 -40.4453 30 -40.4453 31 -42.8463 32 -42.8463 33 -98.4182 34 -98.4182 35 -97.0591 36 -97.0591 37 -95.7889 38 -95.7889 39 -99.3579 40 -99.3579 41 -98.8868 42 -98.8868 43 -95.8002 44 -95.8002 45 -96.6600 46 -96.6600 47 -98.2393 48 -98.2393 49 -97.5276 50 -97.5276 51 -96.4557 52 -96.4557 53 -96.7227 54 -96.7227 55 -95.9099 56 -95.9099 57 -96.1972 58 -96.1972 59 -95.5774 60 -95.5774 61 -93.9437 62 -93.9437 63 -97.5049 64 -97.5049 65 -78.3978 66 -78.3978 67 -75.5456 68 -75.5456 69 -76.1745 70 -76.1745 71 -77.8876 72 -77.8876 73 -78.0256 74 -78.0256 75 -76.4788 76 -76.4788 77 -75.5674 78 -75.5674 79 -78.7767 80 -78.7767 81 -77.9139 82 -77.9139 83 -76.5191 84 -76.5191 85 -75.4899 86 -75.4899 87 -78.8000 88 -78.8000 89 -77.9153 90 -77.9153 91 -76.9031 92 -76.9031 93 -74.9191 94 -74.9191 95 -79.3029 96 -79.3029 97 -78.8072 98 -78.8072 99 -75.1873 100 -75.1873 101 -76.5380 102 -76.5380 103 -77.7988 104 -77.7988 105 -78.5353 106 -78.5353 107 -75.6933 108 -75.6933 109 -76.2799 110 -76.2799 111 -77.9474 112 -77.9474 113 -78.0218 114 -78.0218 115 -76.6426 116 -76.6426 117 -75.5839 118 -75.5839 119 -78.9562 120 -78.9562 121 -78.2492 122 -78.2492 123 -75.2309 124 -75.2309 125 -75.9862 126 -75.9862 127 -77.6086 128 -77.6086 129 -79.9734 130 -79.9734 131 -77.7746 132 -77.7746 133 -79.9150 134 -79.9150 135 -77.4642 136 -77.4642 137 -79.0523 138 -79.0523 139 -76.7903 140 -76.7903 141 -77.4473 142 -77.4473 143 -78.0358 144 -78.0358 145 -77.8614 146 -77.8614 147 -77.1220 148 -77.1220 149 -75.6249 150 -75.6249 151 -79.0885 152 -79.0885 153 -79.1093 154 -79.1093 155 -76.7976 156 -76.7976 157 -77.3086 158 -77.3086 159 -78.5744 160 -78.5744 161 -78.9154 162 -78.9154 163 -76.9959 164 -76.9959 165 -77.1107 166 -77.1107 167 -78.3258 168 -78.3258 169 -79.0512 170 -79.0512 171 -77.5800 172 -77.5800 173 -42.9495 174 -42.9495 175 -41.3483 176 -41.3483 177 -43.5393 178 -43.5393 179 -41.3359 180 -41.3359 181 -42.5771 182 -42.5771 183 -40.5753 184 -40.5753 185 -43.7174 186 -43.7174 187 -41.2415 188 -41.2415 189 -42.6846 190 -42.6846 191 -39.0506 192 -39.0506 193 -40.8842 194 -40.8842 195 -41.1079 196 -41.1079 197 -42.2503 198 -42.2503 199 -40.9504 200 -40.9504 201 -41.1796 202 -41.1796 203 -41.1689 204 -41.1689 205 -41.1406 206 -41.1406 207 -40.5000 208 -40.5000 209 -38.9578 210 -38.9578 211 -42.5141 212 -42.5141 213 -41.4891 214 -41.4891 215 -40.6597 216 -40.6597 217 -38.9774 218 -38.9774 219 -42.6535 220 -42.6535 221 -42.7403 222 -42.7403 223 -40.9051 224 -40.9051 225 -40.8932 226 -40.8932 227 -42.2038 228 -42.2038 229 -42.5117 230 -42.5117 231 -39.7766 232 -39.7766 233 -40.8117 234 -40.8117 235 -41.9916 236 -41.9916 237 -42.4504 238 -42.4504 239 -41.1161 240 -41.1161 241 -40.8624 242 -40.8624 243 -41.4679 244 -41.4679 245 -42.4177 246 -42.4177 247 -39.7627 248 -39.7627 249 -40.4086 250 -40.4086 251 -41.6846 252 -41.6846 253 -42.5550 254 -42.5550 255 -41.1588 256 -41.1588 257 -42.5009 258 -42.5009 259 -40.9392 260 -40.9392 E-fermi : -1.1879 XC(G=0): -5.0871 alpha+bet : -4.2727 Fermi energy: -1.1878943459 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.5744 2.00000 2 -32.5744 2.00000 3 -32.2826 2.00000 4 -32.2826 2.00000 5 -31.5127 2.00000 6 -31.5127 2.00000 7 -30.9554 2.00000 8 -30.9554 2.00000 9 -30.8132 2.00000 10 -30.8131 2.00000 11 -30.4201 2.00000 12 -30.4201 2.00000 13 -29.4496 2.00000 14 -29.4496 2.00000 15 -29.2176 2.00000 16 -29.2176 2.00000 17 -27.7892 2.00000 18 -27.7343 2.00000 19 -27.3203 2.00000 20 -27.2710 2.00000 21 -26.8521 2.00000 22 -26.7868 2.00000 23 -26.6471 2.00000 24 -26.5909 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0.024688 -0.099967 0.396752 7.88999 15.52656 19.83733 -0.024688 0.099967 0.396752 6.80391 5.58581 17.22469 -0.157385 0.019262 0.199269 4.90704 14.18108 17.22469 0.157385 -0.019262 0.199269 4.91130 14.08964 11.75097 0.100858 -0.176170 0.131202 6.79965 5.67726 11.75097 -0.100858 0.176170 0.131202 3.71463 19.05318 12.27180 -0.004830 -0.049774 0.046939 7.99632 0.71372 12.27180 0.004830 0.049774 0.046939 7.93348 0.67212 16.68838 0.044268 -0.019854 -0.111355 3.77747 19.09478 16.68838 -0.044268 0.019854 -0.111355 2.73176 9.17548 20.41262 0.052083 0.082849 0.051783 8.97919 10.59141 20.41262 -0.052083 -0.082849 0.051783 8.97440 10.52874 8.64264 0.070111 0.193406 -0.168531 2.73655 9.23815 8.64264 -0.070111 -0.193406 -0.168531 8.50519 19.23992 8.67186 0.019864 -0.288169 -0.059306 3.20576 0.52698 8.67186 -0.019864 0.288169 -0.059306 3.13744 0.57343 20.37562 -0.224079 -0.244200 -0.031028 8.57351 19.19347 20.37562 0.224079 0.244200 -0.031028 7.43830 9.36471 16.70170 -0.112988 -0.079538 -0.016243 4.27265 10.40219 16.70170 0.112988 0.079538 -0.016243 4.29372 10.54992 12.22143 0.025837 0.065991 0.049114 7.41723 9.21698 12.22143 -0.025837 -0.065991 0.049114 4.96727 15.86172 9.47260 0.062676 -0.018470 0.116070 6.74368 3.90517 9.47260 -0.062676 0.018470 0.116070 6.74522 3.80670 19.61355 -0.040717 0.135542 0.217973 4.96573 15.96020 19.61355 0.040717 -0.135542 0.217973 3.88991 5.97363 17.51289 0.080914 -0.052638 0.165357 7.82104 13.79327 17.51289 -0.080914 0.052638 0.165357 7.82719 13.76506 11.51638 0.086634 -0.031813 0.401832 3.88376 6.00184 11.51638 -0.086634 0.031813 0.401832 8.75126 6.88233 6.46166 -0.101667 0.001375 -0.001864 2.95969 12.88457 6.46166 0.101667 -0.001375 -0.001864 9.90738 16.65252 14.35728 -0.026795 0.062895 -0.000675 1.80357 3.11437 14.35728 0.026795 -0.062895 -0.000675 3.92457 17.93852 6.35426 -0.057615 0.314626 -0.047426 7.78638 1.82837 6.35426 0.057615 -0.314626 -0.047426 2.98969 8.04182 14.54306 0.087389 -0.060953 -0.020208 8.72126 11.72508 14.54306 -0.087389 0.060953 -0.020208 4.61283 19.34473 6.55827 -0.127455 -0.086443 -0.020166 7.09812 0.42216 6.55827 0.127455 0.086443 -0.020166 3.71475 9.36871 14.93739 -0.172227 -0.102745 0.229263 7.99621 10.39819 14.93739 0.172227 0.102745 0.229263 7.95569 8.27490 6.26715 0.090584 -0.025596 0.150679 3.75526 11.49200 6.26715 -0.090584 0.025596 0.150679 9.11971 18.11162 14.45793 0.073974 0.164076 0.005627 2.59124 1.65528 14.45793 -0.073974 -0.164076 0.005627 8.33206 9.74503 6.66117 0.121575 -0.056176 0.116898 3.37889 10.02187 6.66117 -0.121575 0.056176 0.116898 9.57400 19.54793 14.90470 -0.138334 -0.166853 0.282301 2.13695 0.21897 14.90470 0.138334 0.166853 0.282301 8.56917 14.85619 8.96420 0.039239 -0.026212 -0.014842 3.14178 4.91070 8.96420 -0.039239 0.026212 -0.014842 3.15858 4.96176 20.19482 0.095559 0.009157 -0.018736 8.55237 14.80514 20.19482 -0.095559 -0.009157 -0.018736 7.50555 4.96501 16.91711 0.246294 -0.177334 -0.139568 4.20540 14.80189 16.91711 -0.246294 0.177334 -0.139568 4.25580 14.80966 12.03849 0.033650 -0.024049 0.042321 7.45516 4.95723 12.03849 -0.033650 0.024049 0.042321 7.75835 16.10839 8.45373 0.093893 0.073339 -0.062799 3.95261 3.65851 8.45373 -0.093893 -0.073339 -0.062799 4.06675 3.71661 20.62361 -0.037735 0.180736 -0.256976 7.64420 16.05029 20.62361 0.037735 -0.180736 -0.256976 6.63244 6.22585 16.50385 0.042591 0.044322 -0.138789 5.07851 13.54104 16.50385 -0.042591 -0.044322 -0.138789 5.07162 13.54156 12.58175 -0.038481 0.076666 -0.051193 6.63933 6.22533 12.58175 0.038481 -0.076666 -0.051193 3.28378 18.15551 12.30069 0.088002 0.052408 0.014406 8.42718 1.61139 12.30069 -0.088002 -0.052408 0.014406 8.54640 1.44591 16.74133 -0.066222 -0.080450 -0.016555 3.16455 18.32099 16.74133 0.066222 0.080450 -0.016555 2.23651 8.31508 20.43447 0.107314 -0.030882 0.093469 9.47444 11.45182 20.43447 -0.107314 0.030882 0.093469 9.62851 11.26998 8.69255 -0.108379 -0.262772 -0.000507 2.08244 8.49692 8.69255 0.108379 0.262772 -0.000507 4.50395 18.96157 12.85690 -0.189906 0.137939 0.030063 7.20700 0.80533 12.85690 0.189906 -0.137939 0.030063 7.07493 1.04678 16.35992 0.018289 0.126750 0.060910 4.63603 18.72012 16.35992 -0.018289 -0.126750 0.060910 3.56069 8.98840 20.93199 -0.100085 -0.079125 -0.075559 8.15026 10.77850 20.93199 0.100085 0.079125 -0.075559 8.15752 10.98250 8.30070 0.195398 0.006517 0.058425 3.55343 8.78439 8.30070 -0.195398 -0.006517 0.058425 7.67436 18.72019 8.72957 0.091881 0.197275 0.020946 4.03660 1.04671 8.72957 -0.091881 -0.197275 0.020946 3.91580 1.14493 20.30728 0.026631 0.215976 0.083709 7.79515 18.62196 20.30728 -0.026631 -0.215976 0.083709 6.64760 8.80756 16.88307 0.167895 0.129420 -0.033350 5.06335 10.95934 16.88307 -0.167895 -0.129420 -0.033350 5.09446 11.05395 12.46616 -0.068404 -0.026593 0.024606 6.61649 8.71295 12.46616 0.068404 0.026593 0.024606 9.15051 18.61825 8.24394 -0.170388 0.174953 0.090843 2.56044 1.14865 8.24394 0.170388 -0.174953 0.090843 2.36561 1.00252 20.85490 0.137310 0.133874 -0.067445 9.34534 18.76438 20.85490 -0.137310 -0.133874 -0.067445 8.15335 8.79002 16.33444 -0.092207 -0.035750 0.081322 3.55761 10.97688 16.33444 0.092207 0.035750 0.081322 3.60954 10.80070 12.88240 0.102853 -0.065788 -0.011168 8.10141 8.96620 12.88240 -0.102853 0.065788 -0.011168 4.80314 15.83469 8.50079 -0.044776 0.043637 -0.127373 6.90781 3.93221 8.50079 0.044776 -0.043637 -0.127373 6.87150 4.06260 20.54430 -0.001673 -0.040711 -0.136315 4.83945 15.70430 20.54430 0.001673 0.040711 -0.136315 3.78662 5.94758 16.53919 -0.012217 -0.005742 -0.082415 7.92433 13.81931 16.53919 0.012217 0.005742 -0.082415 7.90179 13.87021 12.51652 0.015594 -0.100527 -0.243828 3.80916 5.89669 12.51652 -0.015594 0.100527 -0.243828 4.64042 16.73905 9.75915 0.012738 0.073907 0.035121 7.07054 3.02785 9.75915 -0.012738 -0.073907 0.035121 7.26434 2.95023 19.50342 -0.058170 -0.041450 0.027990 4.44662 16.81667 19.50342 0.058170 0.041450 0.027990 3.57346 6.86471 17.78519 0.022848 0.056233 0.016960 8.13749 12.90218 17.78519 -0.022848 -0.056233 0.016960 8.24130 12.87891 11.34893 -0.040701 0.090368 0.033102 3.46965 6.88798 11.34893 0.040701 -0.090368 0.033102 8.36245 5.97176 6.41042 0.024583 0.026695 -0.006121 3.34850 13.79514 6.41042 -0.024583 -0.026695 -0.006121 9.44173 15.80729 14.58622 0.001583 0.034456 0.055863 2.26923 3.95961 14.58622 -0.001583 -0.034456 0.055863 9.64662 6.80162 6.88622 -0.092890 0.064512 -0.079527 2.06433 12.96527 6.88622 0.092890 -0.064512 -0.079527 10.79595 16.62221 14.80050 -0.020388 0.005048 0.067382 0.91500 3.14468 14.80050 0.020388 -0.005048 0.067382 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000003 -0.027350 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.3433015836 eV energy without entropy= -1369.3433015836 energy(sigma->0) = -1369.34330158 d Force = 0.6546752E-02[ 0.744E-03, 0.123E-01] d Energy = 0.6922011E-02-0.375E-03 d Force = 0.3785458E+01[ 0.381E+01, 0.376E+01] d Ewald = 0.3785520E+01-0.620E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6068408E-01 (-0.2381346E+01) number of electron 1120.0000186 magnetization augmentation part 69.9955845 magnetization free energy = -0.134751756075E+04 energy without entropy= -0.134751756075E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5673362E-01 (-0.6538896E-01) number of electron 1120.0000186 magnetization augmentation part 69.9809821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9919 0.9919 free energy = -0.134757429437E+04 energy without entropy= -0.134757429437E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.3785023E-02 (-0.1821210E-02) number of electron 1120.0000186 magnetization augmentation part 69.9865582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4607 1.0416 1.8798 free energy = -0.134757050935E+04 energy without entropy= -0.134757050935E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.9173430E-03 (-0.1102905E-02) number of electron 1120.0000186 magnetization augmentation part 69.9925554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 2.1984 0.9585 0.9585 free energy = -0.134756959200E+04 energy without entropy= -0.134756959200E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2139094E-04 (-0.1899016E-03) number of electron 1120.0000186 magnetization augmentation part 69.9891837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3491 2.4612 1.0630 1.0630 0.8091 free energy = -0.134756957061E+04 energy without entropy= -0.134756957061E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3008559E-04 (-0.5194409E-04) number of electron 1120.0000186 magnetization augmentation part 69.9891837 magnetization free energy = -0.134756960070E+04 energy without entropy= -0.134756960070E+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 -39.8589 2 -39.8589 3 -38.1029 4 -38.1029 5 -39.5734 6 -39.5734 7 -37.6929 8 -37.6929 9 -38.2232 10 -38.2232 11 -36.7211 12 -36.7211 13 -36.4855 14 -36.4855 15 -38.7906 16 -38.7906 17 -41.7190 18 -44.2339 19 -43.9096 20 -41.7160 21 -42.5297 22 -42.5297 23 -40.8034 24 -40.8034 25 -42.5893 26 -42.5893 27 -40.7247 28 -40.7247 29 -40.4265 30 -40.4265 31 -42.8654 32 -42.8654 33 -98.4122 34 -98.4122 35 -97.0616 36 -97.0616 37 -95.7814 38 -95.7814 39 -99.3547 40 -99.3547 41 -98.8779 42 -98.8779 43 -95.7721 44 -95.7721 45 -96.6500 46 -96.6500 47 -98.2456 48 -98.2456 49 -97.5389 50 -97.5389 51 -96.4553 52 -96.4553 53 -96.7286 54 -96.7286 55 -95.9014 56 -95.9014 57 -96.2061 58 -96.2061 59 -95.5862 60 -95.5862 61 -93.9332 62 -93.9332 63 -97.5094 64 -97.5094 65 -78.3504 66 -78.3504 67 -75.5581 68 -75.5581 69 -76.1324 70 -76.1324 71 -77.8993 72 -77.8993 73 -78.0057 74 -78.0057 75 -76.5070 76 -76.5070 77 -75.5590 78 -75.5590 79 -78.7878 80 -78.7878 81 -77.9047 82 -77.9047 83 -76.5263 84 -76.5263 85 -75.4700 86 -75.4700 87 -78.8308 88 -78.8308 89 -77.9188 90 -77.9188 91 -76.9017 92 -76.9017 93 -74.9671 94 -74.9671 95 -79.3099 96 -79.3099 97 -78.8669 98 -78.8669 99 -75.1327 100 -75.1327 101 -76.5206 102 -76.5206 103 -77.8208 104 -77.8208 105 -78.4918 106 -78.4918 107 -75.6986 108 -75.6986 109 -76.2756 110 -76.2756 111 -77.9707 112 -77.9707 113 -78.0219 114 -78.0219 115 -76.6304 116 -76.6304 117 -75.5437 118 -75.5437 119 -78.9174 120 -78.9174 121 -78.2561 122 -78.2561 123 -75.1959 124 -75.1959 125 -76.0201 126 -76.0201 127 -77.5764 128 -77.5764 129 -79.9964 130 -79.9964 131 -77.7689 132 -77.7689 133 -79.9078 134 -79.9078 135 -77.4469 136 -77.4469 137 -79.0653 138 -79.0653 139 -76.8063 140 -76.8063 141 -77.4326 142 -77.4326 143 -78.0264 144 -78.0264 145 -77.8344 146 -77.8344 147 -77.1524 148 -77.1524 149 -75.6054 150 -75.6054 151 -79.1257 152 -79.1257 153 -79.1226 154 -79.1226 155 -76.8002 156 -76.8002 157 -77.3231 158 -77.3231 159 -78.5700 160 -78.5700 161 -78.9127 162 -78.9127 163 -76.9995 164 -76.9995 165 -77.1086 166 -77.1086 167 -78.3389 168 -78.3389 169 -79.0799 170 -79.0799 171 -77.5708 172 -77.5708 173 -43.0104 174 -43.0104 175 -41.3186 176 -41.3186 177 -43.5787 178 -43.5787 179 -41.3297 180 -41.3297 181 -42.5422 182 -42.5422 183 -40.5709 184 -40.5709 185 -43.6711 186 -43.6711 187 -41.2042 188 -41.2042 189 -42.7094 190 -42.7094 191 -39.1155 192 -39.1155 193 -40.8452 194 -40.8452 195 -41.0445 196 -41.0445 197 -42.2547 198 -42.2547 199 -41.0417 200 -41.0417 201 -41.1563 202 -41.1563 203 -41.1644 204 -41.1644 205 -41.1184 206 -41.1184 207 -40.5268 208 -40.5268 209 -38.9060 210 -38.9060 211 -42.5892 212 -42.5892 213 -41.4794 214 -41.4794 215 -40.6835 216 -40.6835 217 -38.9890 218 -38.9890 219 -42.6984 220 -42.6984 221 -42.7712 222 -42.7712 223 -40.9018 224 -40.9018 225 -40.9359 226 -40.9359 227 -42.2129 228 -42.2129 229 -42.5703 230 -42.5703 231 -39.7692 232 -39.7692 233 -40.8265 234 -40.8265 235 -42.0000 236 -42.0000 237 -42.4354 238 -42.4354 239 -41.1611 240 -41.1611 241 -40.8222 242 -40.8222 243 -41.5130 244 -41.5130 245 -42.4032 246 -42.4032 247 -39.7476 248 -39.7476 249 -40.4003 250 -40.4003 251 -41.6889 252 -41.6889 253 -42.6012 254 -42.6012 255 -41.1640 256 -41.1640 257 -42.4894 258 -42.4894 259 -40.9096 260 -40.9096 E-fermi : -1.1873 XC(G=0): -5.0857 alpha+bet : -4.2727 Fermi energy: -1.1873172646 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.5798 2.00000 2 -32.5798 2.00000 3 -32.3055 2.00000 4 -32.3055 2.00000 5 -31.5221 2.00000 6 -31.5221 2.00000 7 -30.9588 2.00000 8 -30.9588 2.00000 9 -30.8189 2.00000 10 -30.8188 2.00000 11 -30.4279 2.00000 12 -30.4279 2.00000 13 -29.4590 2.00000 14 -29.4590 2.00000 15 -29.2126 2.00000 16 -29.2126 2.00000 17 -27.8258 2.00000 18 -27.7691 2.00000 19 -27.3346 2.00000 20 -27.2857 2.00000 21 -26.8474 2.00000 22 -26.7820 2.00000 23 -26.6529 2.00000 24 -26.5951 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19.84525 0.022613 0.004428 0.057194 7.88764 15.52667 19.84525 -0.022613 -0.004428 0.057194 6.80498 5.58238 17.22227 -0.056211 -0.050543 0.151043 4.90597 14.18452 17.22227 0.056211 0.050543 0.151043 4.91477 14.08650 11.74867 -0.011380 -0.069895 0.209448 6.79618 5.68040 11.74867 0.011380 0.069895 0.209448 3.71122 19.05309 12.26945 -0.027685 -0.024121 -0.003497 7.99974 0.71381 12.26945 0.027685 0.024121 -0.003497 7.93159 0.67244 16.68638 0.045333 -0.032691 -0.086175 3.77937 19.09446 16.68638 -0.045333 0.032691 -0.086175 2.73232 9.17568 20.41538 -0.004965 0.029144 -0.003993 8.97863 10.59121 20.41538 0.004965 -0.029144 -0.003993 8.97270 10.52936 8.63971 0.042746 0.046575 -0.151262 2.73825 9.23753 8.63971 -0.042746 -0.046575 -0.151262 8.50753 19.23799 8.67301 -0.023858 -0.139464 -0.004895 3.20342 0.52890 8.67301 0.023858 0.139464 -0.004895 3.13286 0.57389 20.37312 -0.151486 -0.209132 -0.027635 8.57809 19.19300 20.37312 0.151486 0.209132 -0.027635 7.43912 9.36502 16.70570 -0.003473 -0.018122 -0.059781 4.27184 10.40187 16.70570 0.003473 0.018122 -0.059781 4.29605 10.55524 12.21959 0.004218 0.007403 -0.041941 7.41490 9.21166 12.21959 -0.004218 -0.007403 -0.041941 4.96992 15.86351 9.47239 0.040759 0.009240 0.056414 6.74104 3.90339 9.47239 -0.040759 -0.009240 0.056414 6.74391 3.80909 19.61896 -0.007139 -0.036412 0.013898 4.96705 15.95781 19.61896 0.007139 0.036412 0.013898 3.89314 5.97250 17.51429 0.039368 -0.013718 0.057716 7.81781 13.79440 17.51429 -0.039368 0.013718 0.057716 7.82976 13.76619 11.51875 0.073427 -0.078087 0.284292 3.88119 6.00070 11.51875 -0.073427 0.078087 0.284292 8.74517 6.88787 6.46043 0.014179 0.021664 0.066530 2.96578 12.87902 6.46043 -0.014179 -0.021664 0.066530 9.90852 16.65545 14.36036 0.008932 0.072566 0.002676 1.80243 3.11145 14.36036 -0.008932 -0.072566 0.002676 3.91615 17.94523 6.34346 -0.018804 0.177830 -0.023112 7.79480 1.82167 6.34346 0.018804 -0.177830 -0.023112 2.99053 8.04434 14.53748 0.090329 0.053624 -0.032980 8.72042 11.72256 14.53748 -0.090329 -0.053624 -0.032980 4.60356 19.34740 6.55975 -0.039576 -0.060059 0.002520 7.10739 0.41950 6.55975 0.039576 0.060059 0.002520 3.70411 9.36889 14.96358 -0.115202 -0.077748 0.257499 8.00685 10.39800 14.96358 0.115202 0.077748 0.257499 7.95208 8.27814 6.25876 0.022894 0.080998 0.149513 3.75887 11.48875 6.25876 -0.022894 -0.080998 0.149513 9.12374 18.11484 14.44809 0.080116 0.135815 0.025502 2.58721 1.65206 14.44809 -0.080116 -0.135815 0.025502 8.32681 9.74501 6.66816 0.001377 -0.111697 0.051547 3.38414 10.02189 6.66816 -0.001377 0.111697 0.051547 9.56861 19.54281 14.93070 -0.136264 -0.165467 0.278894 2.14234 0.22409 14.93070 0.136264 0.165467 0.278894 8.57441 14.85404 8.96319 0.070376 -0.062375 -0.022093 3.13655 4.91286 8.96319 -0.070376 0.062375 -0.022093 3.16434 4.96029 20.19559 0.028670 0.073129 0.037472 8.54661 14.80661 20.19559 -0.028670 -0.073129 0.037472 7.51085 4.96305 16.91189 0.153323 -0.102070 -0.094646 4.20011 14.80385 16.91189 -0.153323 0.102070 -0.094646 4.25688 14.81202 12.03728 0.130951 -0.135477 -0.005121 7.45407 4.95487 12.03728 -0.130951 0.135477 -0.005121 7.76641 16.10843 8.45574 0.089899 0.059281 -0.040636 3.94454 3.65847 8.45574 -0.089899 -0.059281 -0.040636 4.06779 3.71943 20.62553 0.039211 0.015102 0.009475 7.64316 16.04747 20.62553 -0.039211 -0.015102 0.009475 6.63423 6.22503 16.50286 0.042093 0.036797 -0.128943 5.07673 13.54186 16.50286 -0.042093 -0.036797 -0.128943 5.07207 13.53948 12.58136 -0.036871 0.092747 -0.080861 6.63889 6.22742 12.58136 0.036871 -0.092747 -0.080861 3.28695 18.15215 12.29672 0.100711 0.067468 0.026501 8.42401 1.61475 12.29672 -0.100711 -0.067468 0.026501 8.55096 1.44070 16.73777 -0.055203 -0.066967 -0.014112 3.15999 18.32620 16.73777 0.055203 0.066967 -0.014112 2.23841 8.31157 20.43791 0.153673 0.043405 0.093989 9.47254 11.45533 20.43791 -0.153673 -0.043405 0.093989 9.63514 11.25811 8.68830 -0.007659 -0.147160 0.013592 2.07581 8.50878 8.68830 0.007659 0.147160 0.013592 4.49701 18.97345 12.85864 -0.170911 0.125275 0.076024 7.21394 0.79345 12.85864 0.170911 -0.125275 0.076024 7.07451 1.05545 16.36429 0.005066 0.126010 0.046067 4.63644 18.71145 16.36429 -0.005066 -0.126010 0.046067 3.56332 8.99061 20.92923 -0.081131 -0.089242 -0.034418 8.14763 10.77629 20.92923 0.081131 0.089242 -0.034418 8.16243 10.99301 8.30079 0.130342 0.031933 0.025678 3.54852 8.77389 8.30079 -0.130342 -0.031933 0.025678 7.67206 18.72892 8.73052 0.037076 0.149652 0.026226 4.03889 1.03797 8.73052 -0.037076 -0.149652 0.026226 3.91083 1.14738 20.30824 0.008876 0.187142 0.078203 7.80012 18.61951 20.30824 -0.008876 -0.187142 0.078203 6.64867 8.81279 16.88645 0.045539 0.056848 -0.003162 5.06229 10.95410 16.88645 -0.045539 -0.056848 -0.003162 5.09729 11.05454 12.46809 -0.048709 -0.000306 0.050610 6.61366 8.71236 12.46809 0.048709 0.000306 0.050610 9.14500 18.61345 8.24651 -0.094283 0.084875 0.025762 2.56596 1.15345 8.24651 0.094283 -0.084875 0.025762 2.36155 1.00491 20.85028 0.083107 0.140357 -0.040292 9.34940 18.76199 20.85028 -0.083107 -0.140357 -0.040292 8.15005 8.78527 16.33928 -0.077464 -0.032266 0.077340 3.56090 10.98163 16.33928 0.077464 0.032266 0.077340 3.61035 10.79430 12.88164 0.101632 -0.046170 0.033407 8.10060 8.97259 12.88164 -0.101632 0.046170 0.033407 4.79900 15.83841 8.50026 -0.028203 0.039235 -0.072694 6.91195 3.92848 8.50026 0.028203 -0.039235 -0.072694 6.87290 4.06615 20.54513 0.017412 0.013484 0.037203 4.83805 15.70074 20.54513 -0.017412 -0.013484 0.037203 3.78542 5.94792 16.53799 0.007864 -0.007662 0.036893 7.92553 13.81898 16.53799 -0.007864 0.007662 0.036893 7.90071 13.86845 12.51640 0.027377 -0.095158 -0.157193 3.81024 5.89844 12.51640 -0.027377 0.095158 -0.157193 4.64304 16.74087 9.76089 0.019734 0.058823 0.036931 7.06791 3.02602 9.76089 -0.019734 -0.058823 0.036931 7.26096 2.94841 19.50968 -0.094811 0.047186 0.033379 4.44999 16.81849 19.50968 0.094811 -0.047186 0.033379 3.57747 6.86442 17.78754 0.041779 0.027079 0.015297 8.13348 12.90248 17.78754 -0.041779 -0.027079 0.015297 8.24113 12.87852 11.34753 -0.051058 0.131069 0.052182 3.46982 6.88838 11.34753 0.051058 -0.131069 0.052182 8.36051 5.97708 6.40735 -0.001183 -0.010967 -0.007894 3.35045 13.78982 6.40735 0.001183 0.010967 -0.007894 9.44079 15.81179 14.58760 -0.013503 0.015926 0.064787 2.27016 3.95511 14.58760 0.013503 -0.015926 0.064787 9.63837 6.80906 6.89716 -0.182804 0.073978 -0.146956 2.07258 12.95784 6.89716 0.182804 -0.073978 -0.146956 10.79443 16.62411 14.81164 -0.042458 0.008759 0.044484 0.91652 3.14278 14.81164 0.042458 -0.008759 0.044484 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000003 -0.103853 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.4567686845 eV energy without entropy= -1369.4567686845 energy(sigma->0) = -1369.45676868 d Force = 0.1132054E+00[ 0.736E-01, 0.153E+00] d Energy = 0.1134671E+00-0.262E-03 d Force = 0.1674302E+02[ 0.169E+02, 0.166E+02] d Ewald = 0.1674316E+02-0.141E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.113467 1 .order -0.113205 -0.152761 -0.073650 (g-gl).g = 0.501E+00 g.g = 0.502E+00 gl.gl = 0.653E+00 g(Force) = 0.502E+00 g(Stress)= 0.000E+00 ortho = 0.675E-02 gamma = 0.76763 trial = 0.30123 opt step = 0.58166 (harmonic = 0.58166) maximal distance =0.05055568 next E = -1369.490789 (d E = -0.14749) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1112545E-01 (-0.2065489E+01) number of electron 1120.0000208 magnetization augmentation part 70.0283208 magnetization free energy = -0.134755844516E+04 energy without entropy= -0.134755844516E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4933416E-01 (-0.5685297E-01) number of electron 1120.0000208 magnetization augmentation part 70.0152363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9914 0.9914 free energy = -0.134760777933E+04 energy without entropy= -0.134760777933E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.3317574E-02 (-0.1585678E-02) number of electron 1120.0000208 magnetization augmentation part 70.0206692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4711 1.0444 1.8979 free energy = -0.134760446175E+04 energy without entropy= -0.134760446175E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.8911461E-03 (-0.9430835E-03) number of electron 1120.0000208 magnetization augmentation part 70.0262292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 2.2341 0.9620 0.9620 free energy = -0.134760357061E+04 energy without entropy= -0.134760357061E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5538532E-05 (-0.1677150E-03) number of electron 1120.0000208 magnetization augmentation part 70.0231993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3526 2.4773 1.0643 1.0643 0.8048 free energy = -0.134760356507E+04 energy without entropy= -0.134760356507E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.3069744E-04 (-0.4567211E-04) number of electron 1120.0000208 magnetization augmentation part 70.0231993 magnetization free energy = -0.134760359576E+04 energy without entropy= -0.134760359576E+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 -39.8635 2 -39.8635 3 -38.1086 4 -38.1086 5 -39.5967 6 -39.5967 7 -37.7001 8 -37.7001 9 -38.2244 10 -38.2244 11 -36.7325 12 -36.7325 13 -36.4796 14 -36.4796 15 -38.7992 16 -38.7992 17 -41.7138 18 -44.1970 19 -43.9170 20 -41.6967 21 -42.5347 22 -42.5347 23 -40.8012 24 -40.8012 25 -42.5596 26 -42.5596 27 -40.7463 28 -40.7463 29 -40.4071 30 -40.4071 31 -42.8863 32 -42.8863 33 -98.4043 34 -98.4043 35 -97.0678 36 -97.0678 37 -95.7737 38 -95.7737 39 -99.3539 40 -99.3539 41 -98.8691 42 -98.8691 43 -95.7476 44 -95.7476 45 -96.6404 46 -96.6404 47 -98.2527 48 -98.2527 49 -97.5500 50 -97.5500 51 -96.4546 52 -96.4546 53 -96.7344 54 -96.7344 55 -95.8923 56 -95.8923 57 -96.2130 58 -96.2130 59 -95.5951 60 -95.5951 61 -93.9229 62 -93.9229 63 -97.5143 64 -97.5143 65 -78.3039 66 -78.3039 67 -75.5704 68 -75.5704 69 -76.0919 70 -76.0919 71 -77.9112 72 -77.9112 73 -77.9839 74 -77.9839 75 -76.5366 76 -76.5366 77 -75.5473 78 -75.5473 79 -78.8006 80 -78.8006 81 -77.8946 82 -77.8946 83 -76.5345 84 -76.5345 85 -75.4509 86 -75.4509 87 -78.8614 88 -78.8614 89 -77.9210 90 -77.9210 91 -76.9034 92 -76.9034 93 -75.0128 94 -75.0128 95 -79.3164 96 -79.3164 97 -78.9209 98 -78.9209 99 -75.0843 100 -75.0843 101 -76.5006 102 -76.5006 103 -77.8436 104 -77.8436 105 -78.4527 106 -78.4527 107 -75.7043 108 -75.7043 109 -76.2697 110 -76.2697 111 -77.9922 112 -77.9922 113 -78.0201 114 -78.0201 115 -76.6256 116 -76.6256 117 -75.5058 118 -75.5058 119 -78.8838 120 -78.8838 121 -78.2631 122 -78.2631 123 -75.1656 124 -75.1656 125 -76.0560 126 -76.0560 127 -77.5487 128 -77.5487 129 -80.0190 130 -80.0190 131 -77.7626 132 -77.7626 133 -79.8980 134 -79.8980 135 -77.4318 136 -77.4318 137 -79.0778 138 -79.0778 139 -76.8223 140 -76.8223 141 -77.4199 142 -77.4199 143 -78.0149 144 -78.0149 145 -77.8050 146 -77.8050 147 -77.1837 148 -77.1837 149 -75.5865 150 -75.5865 151 -79.1623 152 -79.1623 153 -79.1340 154 -79.1340 155 -76.8050 156 -76.8050 157 -77.3330 158 -77.3330 159 -78.5678 160 -78.5678 161 -78.9087 162 -78.9087 163 -77.0030 164 -77.0030 165 -77.1048 166 -77.1048 167 -78.3511 168 -78.3511 169 -79.1064 170 -79.1064 171 -77.5615 172 -77.5615 173 -43.0700 174 -43.0700 175 -41.2877 176 -41.2877 177 -43.6183 178 -43.6183 179 -41.3171 180 -41.3171 181 -42.5089 182 -42.5089 183 -40.5654 184 -40.5654 185 -43.6259 186 -43.6259 187 -41.1643 188 -41.1643 189 -42.7324 190 -42.7324 191 -39.1769 192 -39.1769 193 -40.8090 194 -40.8090 195 -40.9842 196 -40.9842 197 -42.2577 198 -42.2577 199 -41.1309 200 -41.1309 201 -41.1332 202 -41.1332 203 -41.1581 204 -41.1581 205 -41.0938 206 -41.0938 207 -40.5552 208 -40.5552 209 -38.8577 210 -38.8577 211 -42.6607 212 -42.6607 213 -41.4645 214 -41.4645 215 -40.7093 216 -40.7093 217 -38.9995 218 -38.9995 219 -42.7416 220 -42.7416 221 -42.7976 222 -42.7976 223 -40.9007 224 -40.9007 225 -40.9729 226 -40.9729 227 -42.2234 228 -42.2234 229 -42.6247 230 -42.6247 231 -39.7640 232 -39.7640 233 -40.8363 234 -40.8363 235 -42.0080 236 -42.0080 237 -42.4192 238 -42.4192 239 -41.2044 240 -41.2044 241 -40.7837 242 -40.7837 243 -41.5554 244 -41.5554 245 -42.3873 246 -42.3873 247 -39.7333 248 -39.7333 249 -40.3912 250 -40.3912 251 -41.6929 252 -41.6929 253 -42.6441 254 -42.6441 255 -41.1682 256 -41.1682 257 -42.4775 258 -42.4775 259 -40.8817 260 -40.8817 E-fermi : -1.1873 XC(G=0): -5.0835 alpha+bet : -4.2727 Fermi energy: -1.1873400458 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.5841 2.00000 2 -32.5841 2.00000 3 -32.3281 2.00000 4 -32.3281 2.00000 5 -31.5304 2.00000 6 -31.5304 2.00000 7 -30.9598 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-0.465406 0.081582 -0.198935 8.84037 19.07848 14.47412 0.138895 0.111756 -0.127500 2.87058 0.68842 14.47412 -0.138895 -0.111756 -0.127500 7.86890 15.47778 9.22840 0.014150 0.009737 0.017536 3.84205 4.28912 9.22840 -0.014150 -0.009737 0.017536 3.82549 4.24013 19.85262 0.024290 0.105739 -0.276773 7.88546 15.52677 19.85262 -0.024290 -0.105739 -0.276773 6.80598 5.57918 17.22002 0.044313 -0.122449 0.100101 4.90497 14.18771 17.22002 -0.044313 0.122449 0.100101 4.91801 14.08357 11.74652 -0.108851 0.009435 0.281742 6.79295 5.68333 11.74652 0.108851 -0.009435 0.281742 3.70804 19.05300 12.26726 -0.048857 -0.012458 -0.045012 8.00291 0.71390 12.26726 0.048857 0.012458 -0.045012 7.92982 0.67273 16.68452 0.054286 -0.044544 -0.065299 3.78113 19.09416 16.68452 -0.054286 0.044544 -0.065299 2.73284 9.17587 20.41795 -0.056419 -0.018640 -0.040158 8.97811 10.59103 20.41795 0.056419 0.018640 -0.040158 8.97112 10.52994 8.63698 0.004770 -0.083203 -0.140855 2.73983 9.23696 8.63698 -0.004770 0.083203 -0.140855 8.50970 19.23620 8.67409 -0.078784 -0.002623 0.055637 3.20125 0.53069 8.67409 0.078784 0.002623 0.055637 3.12860 0.57433 20.37080 -0.066560 -0.178901 -0.016997 8.58235 19.19257 20.37080 0.066560 0.178901 -0.016997 7.43987 9.36532 16.70944 0.096406 0.044066 -0.106112 4.27108 10.40158 16.70944 -0.096406 -0.044066 -0.106112 4.29821 10.56019 12.21789 -0.032834 -0.061382 -0.120328 7.41274 9.20670 12.21789 0.032834 0.061382 -0.120328 4.97237 15.86518 9.47218 0.015417 0.028326 0.001590 6.73858 3.90172 9.47218 -0.015417 -0.028326 0.001590 6.74268 3.81131 19.62399 0.016538 -0.194338 -0.153049 4.96827 15.95558 19.62399 -0.016538 0.194338 -0.153049 3.89614 5.97145 17.51559 0.010288 0.026716 -0.057657 7.81481 13.79545 17.51559 -0.010288 -0.026716 -0.057657 7.83216 13.76725 11.52095 0.073026 -0.122928 0.178927 3.87879 5.99965 11.52095 -0.073026 0.122928 0.178927 8.73951 6.89303 6.45928 0.141396 0.021735 0.134017 2.97144 12.87386 6.45928 -0.141396 -0.021735 0.134017 9.90957 16.65817 14.36322 0.031007 0.075753 -0.004832 1.80138 3.10873 14.36322 -0.031007 -0.075753 -0.004832 3.90831 17.95146 6.33342 0.017747 0.047820 -0.002096 7.80265 1.81543 6.33342 -0.017747 -0.047820 -0.002096 2.99131 8.04668 14.53229 0.094659 0.165507 -0.041352 8.71964 11.72021 14.53229 -0.094659 -0.165507 -0.041352 4.59493 19.34988 6.56113 0.043547 -0.035810 0.024044 7.11602 0.41701 6.56113 -0.043547 0.035810 0.024044 3.69420 9.36906 14.98795 -0.080743 -0.065142 0.271194 8.01675 10.39783 14.98795 0.080743 0.065142 0.271194 7.94872 8.28116 6.25094 -0.038638 0.177454 0.148834 3.76224 11.48573 6.25094 0.038638 -0.177454 0.148834 9.12750 18.11784 14.43893 0.085916 0.116849 0.044288 2.58345 1.64906 14.43893 -0.085916 -0.116849 0.044288 8.32192 9.74499 6.67466 -0.110540 -0.162523 -0.012868 3.38903 10.02191 6.67466 0.110540 0.162523 -0.012868 9.56359 19.53805 14.95490 -0.151287 -0.177355 0.260400 2.14736 0.22885 14.95490 0.151287 0.177355 0.260400 8.57928 14.85204 8.96224 0.099116 -0.095903 -0.029342 3.13167 4.91486 8.96224 -0.099116 0.095903 -0.029342 3.16970 4.95892 20.19631 -0.035868 0.136395 0.090679 8.54125 14.80797 20.19631 0.035868 -0.136395 0.090679 7.51577 4.96122 16.90703 0.066594 -0.032694 -0.052374 4.19518 14.80567 16.90703 -0.066594 0.032694 -0.052374 4.25788 14.81422 12.03615 0.215825 -0.233844 -0.046666 7.45307 4.95268 12.03615 -0.215825 0.233844 -0.046666 7.77391 16.10846 8.45761 0.085965 0.044942 -0.018347 3.93704 3.65844 8.45761 -0.085965 -0.044942 -0.018347 4.06875 3.72205 20.62732 0.114017 -0.146280 0.268177 7.64220 16.04484 20.62732 -0.114017 0.146280 0.268177 6.63589 6.22427 16.50194 0.041371 0.029857 -0.119479 5.07506 13.54263 16.50194 -0.041371 -0.029857 -0.119479 5.07248 13.53754 12.58099 -0.035330 0.107970 -0.108677 6.63847 6.22936 12.58099 0.035330 -0.107970 -0.108677 3.28990 18.14902 12.29302 0.113305 0.083243 0.037853 8.42106 1.61788 12.29302 -0.113305 -0.083243 0.037853 8.55521 1.43585 16.73446 -0.045814 -0.055458 -0.012316 3.15575 18.33105 16.73446 0.045814 0.055458 -0.012316 2.24017 8.30830 20.44111 0.195209 0.110642 0.094355 9.47078 11.45859 20.44111 -0.195209 -0.110642 0.094355 9.64132 11.24706 8.68434 0.084744 -0.046123 0.025300 2.06964 8.51983 8.68434 -0.084744 0.046123 0.025300 4.49056 18.98450 12.86027 -0.157818 0.113863 0.114624 7.22039 0.78240 12.86027 0.157818 -0.113863 0.114624 7.07412 1.06353 16.36836 -0.004282 0.124485 0.031997 4.63683 18.70337 16.36836 0.004282 -0.124485 0.031997 3.56576 8.99266 20.92665 -0.063810 -0.098459 0.003082 8.14519 10.77423 20.92665 0.063810 0.098459 0.003082 8.16701 11.00279 8.30088 0.074573 0.055733 -0.003049 3.54395 8.76411 8.30088 -0.074573 -0.055733 -0.003049 7.66992 18.73706 8.73140 -0.010598 0.109060 0.031343 4.04103 1.02984 8.73140 0.010598 -0.109060 0.031343 3.90620 1.14966 20.30914 -0.007074 0.160637 0.073479 7.80476 18.61723 20.30914 0.007074 -0.160637 0.073479 6.64965 8.81767 16.88960 -0.071259 -0.011436 0.025394 5.06130 10.94923 16.88960 0.071259 0.011436 0.025394 5.09993 11.05509 12.46989 -0.031493 0.023129 0.075780 6.61102 8.71181 12.46989 0.031493 -0.023129 0.075780 9.13986 18.60898 8.24889 -0.024036 -0.001647 -0.035219 2.57109 1.15792 8.24889 0.024036 0.001647 -0.035219 2.35777 1.00713 20.84598 0.032930 0.146107 -0.014664 9.35319 18.75976 20.84598 -0.032930 -0.146107 -0.014664 8.14699 8.78085 16.34378 -0.063888 -0.029229 0.073936 3.56397 10.98605 16.34378 0.063888 0.029229 0.073936 3.61111 10.78835 12.88094 0.103648 -0.029990 0.072430 8.09984 8.97855 12.88094 -0.103648 0.029990 0.072430 4.79515 15.84188 8.49977 -0.011676 0.034848 -0.019861 6.91581 3.92502 8.49977 0.011676 -0.034848 -0.019861 6.87421 4.06947 20.54590 0.036901 0.065603 0.201426 4.83674 15.69743 20.54590 -0.036901 -0.065603 0.201426 3.78430 5.94823 16.53686 0.027099 -0.009479 0.144818 7.92665 13.81867 16.53686 -0.027099 0.009479 0.144818 7.89971 13.86682 12.51628 0.037861 -0.090275 -0.074641 3.81124 5.90008 12.51628 -0.037861 0.090275 -0.074641 4.64548 16.74257 9.76251 0.026906 0.044503 0.038726 7.06547 3.02432 9.76251 -0.026906 -0.044503 0.038726 7.25782 2.94672 19.51550 -0.127459 0.130337 0.037937 4.45313 16.82018 19.51550 0.127459 -0.130337 0.037937 3.58121 6.86414 17.78972 0.059903 0.000983 0.014104 8.12975 12.90275 17.78972 -0.059903 -0.000983 0.014104 8.24098 12.87815 11.34622 -0.060859 0.170072 0.070462 3.46998 6.88875 11.34622 0.060859 -0.170072 0.070462 8.35870 5.98203 6.40448 -0.024711 -0.045808 -0.009829 3.35225 13.78486 6.40448 0.024711 0.045808 -0.009829 9.43991 15.81597 14.58887 -0.027557 -0.001321 0.072353 2.27104 3.95093 14.58887 0.027557 0.001321 0.072353 9.63069 6.81597 6.90735 -0.266175 0.081850 -0.212945 2.08027 12.95092 6.90735 0.266175 -0.081850 -0.212945 10.79301 16.62588 14.82200 -0.065060 0.012421 0.021272 0.91794 3.14102 14.82200 0.065060 -0.012421 0.021272 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000003 -0.160366 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.4912474190 eV energy without entropy= -1369.4912474190 energy(sigma->0) = -1369.49124742 d Force = 0.3428349E-01[ 0.248E-05, 0.686E-01] d Energy = 0.3447873E-01-0.195E-03 d Force = 0.1584866E+02[ 0.160E+02, 0.157E+02] d Ewald = 0.1584889E+02-0.230E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6598266E-01 (-0.2883510E+01) number of electron 1120.0000223 magnetization augmentation part 70.0336158 magnetization free energy = -0.134766954772E+04 energy without entropy= -0.134766954772E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.6505872E-01 (-0.7218645E-01) number of electron 1120.0000223 magnetization augmentation part 70.0375509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9642 0.9642 free energy = -0.134773460645E+04 energy without entropy= -0.134773460645E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3388541E-02 (-0.1855494E-02) number of electron 1120.0000223 magnetization augmentation part 70.0344527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4003 1.0513 1.7493 free energy = -0.134773121790E+04 energy without entropy= -0.134773121790E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.9419534E-03 (-0.1017344E-02) number of electron 1120.0000223 magnetization augmentation part 70.0334699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3481 2.1037 0.9703 0.9703 free energy = -0.134773027595E+04 energy without entropy= -0.134773027595E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.6244905E-04 (-0.1849611E-03) number of electron 1120.0000223 magnetization augmentation part 70.0335712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 2.4031 1.0753 1.0753 0.8109 free energy = -0.134773033840E+04 energy without entropy= -0.134773033840E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.5952622E-04 (-0.4632327E-04) number of electron 1120.0000223 magnetization augmentation part 70.0335712 magnetization free energy = -0.134773039793E+04 energy without entropy= -0.134773039793E+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 -39.8681 2 -39.8681 3 -38.1151 4 -38.1151 5 -39.5986 6 -39.5986 7 -37.6963 8 -37.6963 9 -38.2305 10 -38.2305 11 -36.7350 12 -36.7350 13 -36.4874 14 -36.4874 15 -38.8096 16 -38.8096 17 -41.7109 18 -44.1731 19 -43.9060 20 -41.6674 21 -42.5684 22 -42.5684 23 -40.8239 24 -40.8239 25 -42.5560 26 -42.5560 27 -40.7435 28 -40.7435 29 -40.4183 30 -40.4183 31 -42.8739 32 -42.8739 33 -98.3956 34 -98.3956 35 -97.0895 36 -97.0895 37 -95.7810 38 -95.7810 39 -99.3603 40 -99.3603 41 -98.8725 42 -98.8725 43 -95.7385 44 -95.7385 45 -96.6541 46 -96.6541 47 -98.2387 48 -98.2387 49 -97.5564 50 -97.5564 51 -96.4385 52 -96.4385 53 -96.7332 54 -96.7332 55 -95.8798 56 -95.8798 57 -96.2103 58 -96.2103 59 -95.5952 60 -95.5952 61 -93.9214 62 -93.9214 63 -97.4961 64 -97.4961 65 -78.3394 66 -78.3394 67 -75.5549 68 -75.5549 69 -76.1546 70 -76.1546 71 -77.8963 72 -77.8963 73 -77.9833 74 -77.9833 75 -76.5332 76 -76.5332 77 -75.5590 78 -75.5590 79 -78.7982 80 -78.7982 81 -77.8908 82 -77.8908 83 -76.5627 84 -76.5627 85 -75.4504 86 -75.4504 87 -78.8602 88 -78.8602 89 -77.9004 90 -77.9004 91 -76.9290 92 -76.9290 93 -74.9796 94 -74.9796 95 -79.3098 96 -79.3098 97 -78.9005 98 -78.9005 99 -75.1122 100 -75.1122 101 -76.5132 102 -76.5132 103 -77.8196 104 -77.8196 105 -78.4804 106 -78.4804 107 -75.6764 108 -75.6764 109 -76.2917 110 -76.2917 111 -77.9640 112 -77.9640 113 -78.0094 114 -78.0094 115 -76.6614 116 -76.6614 117 -75.5415 118 -75.5415 119 -78.9211 120 -78.9211 121 -78.2340 122 -78.2340 123 -75.1461 124 -75.1461 125 -76.0117 126 -76.0117 127 -77.5573 128 -77.5573 129 -80.0379 130 -80.0379 131 -77.7500 132 -77.7500 133 -79.8864 134 -79.8864 135 -77.4194 136 -77.4194 137 -79.0863 138 -79.0863 139 -76.8443 140 -76.8443 141 -77.4065 142 -77.4065 143 -78.0388 144 -78.0388 145 -77.7902 146 -77.7902 147 -77.2149 148 -77.2149 149 -75.5757 150 -75.5757 151 -79.1780 152 -79.1780 153 -79.1442 154 -79.1442 155 -76.8087 156 -76.8087 157 -77.3730 158 -77.3730 159 -78.5434 160 -78.5434 161 -78.9149 162 -78.9149 163 -77.0218 164 -77.0218 165 -77.1104 166 -77.1104 167 -78.3753 168 -78.3753 169 -79.1205 170 -79.1205 171 -77.5455 172 -77.5455 173 -43.1399 174 -43.1399 175 -41.2822 176 -41.2822 177 -43.6572 178 -43.6572 179 -41.2731 180 -41.2731 181 -42.5305 182 -42.5305 183 -40.5658 184 -40.5658 185 -43.6355 186 -43.6355 187 -41.1365 188 -41.1365 189 -42.7207 190 -42.7207 191 -39.2204 192 -39.2204 193 -40.7621 194 -40.7621 195 -41.0154 196 -41.0154 197 -42.2458 198 -42.2458 199 -41.1106 200 -41.1106 201 -41.0562 202 -41.0562 203 -41.2376 204 -41.2376 205 -41.1077 206 -41.1077 207 -40.5944 208 -40.5944 209 -38.8586 210 -38.8586 211 -42.6993 212 -42.6993 213 -41.4520 214 -41.4520 215 -40.7211 216 -40.7211 217 -38.9923 218 -38.9923 219 -42.7730 220 -42.7730 221 -42.8502 222 -42.8502 223 -40.8423 224 -40.8423 225 -41.0007 226 -41.0007 227 -42.1980 228 -42.1980 229 -42.6559 230 -42.6559 231 -39.7588 232 -39.7588 233 -40.9017 234 -40.9017 235 -41.9842 236 -41.9842 237 -42.4008 238 -42.4008 239 -41.1818 240 -41.1818 241 -40.7841 242 -40.7841 243 -41.6519 244 -41.6519 245 -42.3795 246 -42.3795 247 -39.7771 248 -39.7771 249 -40.3936 250 -40.3936 251 -41.7502 252 -41.7502 253 -42.6540 254 -42.6540 255 -41.1453 256 -41.1453 257 -42.5449 258 -42.5449 259 -40.8565 260 -40.8565 E-fermi : -1.1895 XC(G=0): -5.0845 alpha+bet : -4.2727 Fermi energy: -1.1895435488 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.5883 2.00000 2 -32.5883 2.00000 3 -32.3293 2.00000 4 -32.3293 2.00000 5 -31.5403 2.00000 6 -31.5403 2.00000 7 -30.9656 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-0.205572 8.84610 19.08239 14.47596 0.068795 0.138123 -0.155670 2.86485 0.68450 14.47596 -0.068795 -0.138123 -0.155670 7.87446 15.47296 9.22829 0.044237 0.019814 -0.044948 3.83649 4.29394 9.22829 -0.044237 -0.019814 -0.044948 3.82845 4.24183 19.85640 0.119024 -0.024991 -0.174229 7.88250 15.52506 19.85640 -0.119024 0.024991 -0.174229 6.80790 5.57336 17.21913 0.119908 -0.056257 -0.116257 4.90305 14.19354 17.21913 -0.119908 0.056257 -0.116257 4.91988 14.08034 11.74888 -0.067090 0.067273 0.084694 6.79107 5.68656 11.74888 0.067090 -0.067273 0.084694 3.70351 19.05268 12.26395 -0.039990 0.082151 -0.090596 8.00745 0.71421 12.26395 0.039990 -0.082151 -0.090596 7.92871 0.67231 16.68123 -0.043791 -0.046060 -0.082826 3.78225 19.09459 16.68123 0.043791 0.046060 -0.082826 2.73247 9.17577 20.42024 -0.054773 0.030530 -0.093553 8.97848 10.59113 20.42024 0.054773 -0.030530 -0.093553 8.96937 10.52918 8.63138 0.036687 -0.183603 -0.109698 2.74158 9.23772 8.63138 -0.036687 0.183603 -0.109698 8.51087 19.23408 8.67629 -0.023996 0.176782 0.083767 3.20008 0.53282 8.67629 0.023996 -0.176782 0.083767 3.12250 0.57175 20.36781 0.129969 0.047677 0.035341 8.58845 19.19515 20.36781 -0.129969 -0.047677 0.035341 7.44241 9.36641 16.71194 0.035837 0.081755 -0.085051 4.26854 10.40048 16.71194 -0.035837 -0.081755 -0.085051 4.30016 10.56489 12.21383 -0.016115 -0.045979 -0.123728 7.41079 9.20201 12.21383 0.016115 0.045979 -0.123728 4.97550 15.86760 9.47198 -0.035096 0.044891 -0.060327 6.73546 3.89930 9.47198 0.035096 -0.044891 -0.060327 6.74155 3.81055 19.62720 -0.025050 -0.053300 0.006161 4.96940 15.95635 19.62720 0.025050 0.053300 0.006161 3.89981 5.97069 17.51611 -0.004194 0.046121 -0.019546 7.81115 13.79621 17.51611 0.004194 -0.046121 -0.019546 7.83620 13.76636 11.52660 -0.059543 0.018909 -0.114303 3.87475 6.00054 11.52660 0.059543 -0.018909 -0.114303 8.73537 6.89940 6.46026 -0.061431 -0.032429 0.060624 2.97558 12.86750 6.46026 0.061431 0.032429 0.060624 9.91133 16.66263 14.36646 -0.003913 0.005482 -0.007154 1.79962 3.10426 14.36646 0.003913 -0.005482 -0.007154 3.89951 17.95953 6.32172 0.059468 -0.128468 0.015112 7.81144 1.80737 6.32172 -0.059468 0.128468 0.015112 2.99385 8.05226 14.52555 0.091474 0.157819 -0.042773 8.71710 11.71463 14.52555 -0.091474 -0.157819 -0.042773 4.58566 19.35215 6.56315 0.135346 -0.002378 0.046522 7.12529 0.41475 6.56315 -0.135346 0.002378 0.046522 3.68131 9.36814 15.02092 -0.108752 -0.075470 0.222555 8.02964 10.39876 15.02092 0.108752 0.075470 0.222555 7.94415 8.28773 6.24443 -0.021859 0.118528 0.135706 3.76680 11.47917 6.24443 0.021859 -0.118528 0.135706 9.13334 18.12333 14.42905 0.087779 0.076350 0.052938 2.57761 1.64356 14.42905 -0.087779 -0.076350 0.052938 8.31434 9.74216 6.68199 -0.011127 -0.085309 0.030665 3.39661 10.02474 6.68199 0.011127 0.085309 0.030665 9.55515 19.52946 14.98749 -0.102085 -0.135047 0.277877 2.15580 0.23744 14.98749 0.102085 0.135047 0.277877 8.58665 14.84806 8.96064 0.066222 -0.073760 -0.017338 3.12430 4.91884 8.96064 -0.066222 0.073760 -0.017338 3.17530 4.95969 20.19871 -0.081806 0.180648 0.110909 8.53565 14.80721 20.19871 0.081806 -0.180648 0.110909 7.52264 4.95854 16.90050 -0.027645 0.036064 0.006895 4.18831 14.80835 16.90050 0.027645 -0.036064 0.006895 4.26277 14.81273 12.03404 0.169818 -0.198321 -0.017782 7.44818 4.95416 12.03404 -0.169818 0.198321 -0.017782 7.78410 16.10927 8.45946 0.083042 0.011347 0.022625 3.92685 3.65763 8.45946 -0.083042 -0.011347 0.022625 4.07183 3.72258 20.63402 0.077550 -0.059364 0.141298 7.63912 16.04432 20.63402 -0.077550 0.059364 0.141298 6.63853 6.22390 16.49881 0.066115 -0.101781 0.030675 5.07242 13.54300 16.49881 -0.066115 0.101781 0.030675 5.07235 13.53714 12.57869 -0.007915 0.014416 0.037172 6.63860 6.22975 12.57869 0.007915 -0.014416 0.037172 3.29527 18.14682 12.28939 0.079357 0.007376 0.053111 8.41568 1.62008 12.28939 -0.079357 -0.007376 0.053111 8.55934 1.42927 16.73040 0.009378 -0.011555 -0.004228 3.15161 18.33763 16.73040 -0.009378 0.011555 -0.004228 2.24559 8.30642 20.44645 0.149080 0.070047 0.081949 9.46536 11.46048 20.44645 -0.149080 -0.070047 0.081949 9.64994 11.23344 8.68018 0.144770 0.012185 0.032841 2.06101 8.53345 8.68018 -0.144770 -0.012185 0.032841 4.48035 18.99930 12.86413 -0.139243 0.111846 0.155755 7.23061 0.76760 12.86413 0.139243 -0.111846 0.155755 7.07359 1.07505 16.37363 0.043200 0.087288 0.035630 4.63736 18.69185 16.37363 -0.043200 -0.087288 0.035630 3.56750 8.99335 20.92371 -0.003600 -0.092214 0.037077 8.14345 10.77355 20.92371 0.003600 0.092214 0.037077 8.17360 11.01511 8.30092 -0.002452 0.088557 -0.044832 3.53735 8.75179 8.30092 0.002452 -0.088557 -0.044832 7.66726 18.74838 8.73296 -0.139493 0.017550 0.039010 4.04369 1.01852 8.73296 0.139493 -0.017550 0.039010 3.90070 1.15508 20.31145 -0.169501 -0.009906 0.058652 7.81025 18.61182 20.31145 0.169501 0.009906 0.058652 6.64957 8.82313 16.89369 -0.091658 -0.003189 0.030673 5.06138 10.94377 16.89369 0.091658 0.003189 0.030673 5.10245 11.05613 12.47328 -0.058570 0.002888 0.065809 6.60850 8.71077 12.47328 0.058570 -0.002888 0.065809 9.13348 18.60376 8.25105 0.046770 -0.083470 -0.091659 2.57747 1.16313 8.25105 -0.046770 0.083470 -0.091659 2.35394 1.01224 20.84073 0.013208 0.092253 -0.016659 9.35701 18.75466 20.84073 -0.013208 -0.092253 -0.016659 8.14233 8.77521 16.35027 0.013541 -0.083774 0.019385 3.56862 10.99169 16.35027 -0.013541 0.083774 0.019385 3.61378 10.78092 12.88136 0.104455 -0.035294 0.079303 8.09717 8.98597 12.88136 -0.104455 0.035294 0.079303 4.79047 15.84650 8.49886 0.007270 0.032066 0.054236 6.92048 3.92040 8.49886 -0.007270 -0.032066 0.054236 6.87636 4.07444 20.55028 0.012260 0.023906 0.048556 4.83459 15.69246 20.55028 -0.012260 -0.023906 0.048556 3.78347 5.94842 16.53805 0.028062 -0.009673 0.125116 7.92748 13.81847 16.53805 -0.028062 0.009673 0.125116 7.89920 13.86337 12.51486 0.058788 -0.069563 0.188170 3.81175 5.90353 12.51486 -0.058788 0.069563 0.188170 4.64877 16.74531 9.76506 0.045721 0.000772 0.034674 7.06218 3.02159 9.76506 -0.045721 -0.000772 0.034674 7.25198 2.94700 19.52292 -0.050746 0.024070 0.011416 4.45897 16.81990 19.52292 0.050746 -0.024070 0.011416 3.58657 6.86384 17.79249 0.069201 -0.024779 0.008736 8.12438 12.90305 17.79249 -0.069201 0.024779 0.008736 8.23974 12.88065 11.34592 0.013303 0.021726 0.059004 3.47121 6.88625 11.34592 -0.013303 -0.021726 0.059004 8.35617 5.98700 6.40099 0.002643 -0.000088 -0.000055 3.35478 13.77990 6.40099 -0.002643 0.000088 -0.000055 9.43842 15.82081 14.59160 -0.013980 0.039120 0.056455 2.27253 3.94609 14.59160 0.013980 -0.039120 0.056455 9.61718 6.82542 6.91551 -0.084691 0.058323 -0.143796 2.09377 12.94148 6.91551 0.084691 -0.058323 -0.143796 10.79024 16.62814 14.83441 -0.048491 0.020626 0.010285 0.92071 3.13875 14.83441 0.048491 -0.020626 0.010285 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000003 -0.225773 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.6197880148 eV energy without entropy= -1369.6197880148 energy(sigma->0) = -1369.61978801 d Force = 0.1279883E+00[ 0.878E-01, 0.168E+00] d Energy = 0.1285406E+00-0.552E-03 d Force = 0.3882221E+02[ 0.392E+02, 0.384E+02] d Ewald = 0.3882176E+02 0.452E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.128541 1 .order -0.127988 -0.168222 -0.087755 (g-gl).g = 0.457E+00 g.g = 0.471E+00 gl.gl = 0.502E+00 g(Force) = 0.471E+00 g(Stress)= 0.000E+00 ortho = 0.883E-05 gamma = 0.91110 trial = 0.35731 opt step = 0.71723 (harmonic = 0.74698) maximal distance =0.06618121 next E = -1369.664550 (d E = -0.17330) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1541742E-01 (-0.2923256E+01) number of electron 1120.0000213 magnetization augmentation part 70.0426601 magnetization free energy = -0.134771492098E+04 energy without entropy= -0.134771492098E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6589294E-01 (-0.7313088E-01) number of electron 1120.0000213 magnetization augmentation part 70.0469953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9669 0.9669 free energy = -0.134778081393E+04 energy without entropy= -0.134778081393E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3489627E-02 (-0.1876646E-02) number of electron 1120.0000213 magnetization augmentation part 70.0439797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 1.0465 1.7634 free energy = -0.134777732430E+04 energy without entropy= -0.134777732430E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.9933521E-03 (-0.1035579E-02) number of electron 1120.0000213 magnetization augmentation part 70.0426419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3482 2.1075 0.9685 0.9685 free energy = -0.134777633095E+04 energy without entropy= -0.134777633095E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.6999180E-04 (-0.1898954E-03) number of electron 1120.0000213 magnetization augmentation part 70.0428970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 2.3944 1.0726 1.0726 0.8101 free energy = -0.134777640094E+04 energy without entropy= -0.134777640094E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.7352700E-04 (-0.4890496E-04) number of electron 1120.0000213 magnetization augmentation part 70.0428970 magnetization free energy = -0.134777647447E+04 energy without entropy= -0.134777647447E+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 -39.8712 2 -39.8712 3 -38.1215 4 -38.1215 5 -39.5972 6 -39.5972 7 -37.6912 8 -37.6912 9 -38.2367 10 -38.2367 11 -36.7381 12 -36.7381 13 -36.4995 14 -36.4995 15 -38.8189 16 -38.8189 17 -41.7075 18 -44.1470 19 -43.8935 20 -41.6371 21 -42.6030 22 -42.6030 23 -40.8502 24 -40.8502 25 -42.5541 26 -42.5541 27 -40.7413 28 -40.7413 29 -40.4349 30 -40.4349 31 -42.8571 32 -42.8571 33 -98.3877 34 -98.3877 35 -97.1118 36 -97.1118 37 -95.7905 38 -95.7905 39 -99.3639 40 -99.3639 41 -98.8754 42 -98.8754 43 -95.7303 44 -95.7303 45 -96.6708 46 -96.6708 47 -98.2216 48 -98.2216 49 -97.5610 50 -97.5610 51 -96.4224 52 -96.4224 53 -96.7300 54 -96.7300 55 -95.8680 56 -95.8680 57 -96.2086 58 -96.2086 59 -95.5951 60 -95.5951 61 -93.9238 62 -93.9238 63 -97.4750 64 -97.4750 65 -78.3745 66 -78.3745 67 -75.5404 68 -75.5404 69 -76.2226 70 -76.2226 71 -77.8775 72 -77.8775 73 -77.9834 74 -77.9834 75 -76.5307 76 -76.5307 77 -75.5743 78 -75.5743 79 -78.7932 80 -78.7932 81 -77.8881 82 -77.8881 83 -76.5920 84 -76.5920 85 -75.4546 86 -75.4546 87 -78.8567 88 -78.8567 89 -77.8806 90 -77.8806 91 -76.9551 92 -76.9551 93 -74.9467 94 -74.9467 95 -79.3006 96 -79.3006 97 -78.8812 98 -78.8812 99 -75.1421 100 -75.1421 101 -76.5281 102 -76.5281 103 -77.7929 104 -77.7929 105 -78.5071 106 -78.5071 107 -75.6500 108 -75.6500 109 -76.3178 110 -76.3178 111 -77.9330 112 -77.9330 113 -77.9997 114 -77.9997 115 -76.6984 116 -76.6984 117 -75.5805 118 -75.5805 119 -78.9564 120 -78.9564 121 -78.2042 122 -78.2042 123 -75.1287 124 -75.1287 125 -75.9684 126 -75.9684 127 -77.5638 128 -77.5638 129 -80.0543 130 -80.0543 131 -77.7348 132 -77.7348 133 -79.8712 134 -79.8712 135 -77.4044 136 -77.4044 137 -79.0935 138 -79.0935 139 -76.8693 140 -76.8693 141 -77.3941 142 -77.3941 143 -78.0637 144 -78.0637 145 -77.7760 146 -77.7760 147 -77.2460 148 -77.2460 149 -75.5685 150 -75.5685 151 -79.1887 152 -79.1887 153 -79.1541 154 -79.1541 155 -76.8142 156 -76.8142 157 -77.4167 158 -77.4167 159 -78.5161 160 -78.5161 161 -78.9211 162 -78.9211 163 -77.0433 164 -77.0433 165 -77.1182 166 -77.1182 167 -78.3993 168 -78.3993 169 -79.1323 170 -79.1323 171 -77.5280 172 -77.5280 173 -43.2086 174 -43.2086 175 -41.2722 176 -41.2722 177 -43.6933 178 -43.6933 179 -41.2164 180 -41.2164 181 -42.5493 182 -42.5493 183 -40.5626 184 -40.5626 185 -43.6379 186 -43.6379 187 -41.0917 188 -41.0917 189 -42.7075 190 -42.7075 191 -39.2687 192 -39.2687 193 -40.7162 194 -40.7162 195 -41.0483 196 -41.0483 197 -42.2321 198 -42.2321 199 -41.0944 200 -41.0944 201 -40.9812 202 -40.9812 203 -41.3215 204 -41.3215 205 -41.1225 206 -41.1225 207 -40.6327 208 -40.6327 209 -38.8632 210 -38.8632 211 -42.7298 212 -42.7298 213 -41.4365 214 -41.4365 215 -40.7301 216 -40.7301 217 -38.9885 218 -38.9885 219 -42.7971 220 -42.7971 221 -42.9020 222 -42.9020 223 -40.7866 224 -40.7866 225 -41.0329 226 -41.0329 227 -42.1684 228 -42.1684 229 -42.6866 230 -42.6866 231 -39.7559 232 -39.7559 233 -40.9716 234 -40.9716 235 -41.9547 236 -41.9547 237 -42.3821 238 -42.3821 239 -41.1625 240 -41.1625 241 -40.7863 242 -40.7863 243 -41.7528 244 -41.7528 245 -42.3728 246 -42.3728 247 -39.8259 248 -39.8259 249 -40.3988 250 -40.3988 251 -41.8075 252 -41.8075 253 -42.6605 254 -42.6605 255 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11.77882 0.080710 -0.062966 -0.082258 3.74207 18.94374 6.27298 -0.138259 0.295801 -0.190403 7.96888 0.82316 6.27298 0.138259 -0.295801 -0.190403 2.98197 9.04045 14.42669 0.124181 0.010520 0.121467 8.72898 10.72645 14.42669 -0.124181 -0.010520 0.121467 7.58850 9.25111 6.23459 0.218518 -0.046863 -0.229911 4.12245 10.51578 6.23459 -0.218518 0.046863 -0.229911 8.85188 19.08634 14.47781 0.036214 0.174600 -0.160805 2.85907 0.68056 14.47781 -0.036214 -0.174600 -0.160805 7.88006 15.46811 9.22817 0.078035 0.032416 -0.118933 3.83089 4.29879 9.22817 -0.078035 -0.032416 -0.118933 3.83143 4.24355 19.86022 0.197041 -0.152389 -0.094743 7.87953 15.52334 19.86022 -0.197041 0.152389 -0.094743 6.80984 5.56750 17.21823 0.200107 -0.003442 -0.324039 4.90111 14.19940 17.21823 -0.200107 0.003442 -0.324039 4.92177 14.07708 11.75126 -0.032675 0.160406 -0.139600 6.78918 5.68982 11.75126 0.032675 -0.160406 -0.139600 3.69894 19.05237 12.26061 -0.005134 0.172559 -0.132033 8.01201 0.71453 12.26061 0.005134 -0.172559 -0.132033 7.92758 0.67189 16.67792 -0.159894 -0.044266 -0.094977 3.78337 19.09501 16.67792 0.159894 0.044266 -0.094977 2.73210 9.17566 20.42255 -0.048052 0.083572 -0.143876 8.97885 10.59124 20.42255 0.048052 -0.083572 -0.143876 8.96760 10.52841 8.62575 0.059419 -0.268760 -0.075272 2.74335 9.23849 8.62575 -0.059419 0.268760 -0.075272 8.51205 19.23194 8.67851 0.033568 0.354742 0.123199 3.19891 0.53495 8.67851 -0.033568 -0.354742 0.123199 3.11636 0.56915 20.36479 0.332651 0.283182 0.084178 8.59459 19.19775 20.36479 -0.332651 -0.283182 0.084178 7.44497 9.36752 16.71446 -0.025381 0.119824 -0.058702 4.26598 10.39937 16.71446 0.025381 -0.119824 -0.058702 4.30212 10.56961 12.20974 0.006496 -0.035569 -0.117548 7.40883 9.19728 12.20974 -0.006496 0.035569 -0.117548 4.97864 15.87004 9.47177 -0.073298 0.071972 -0.134620 6.73231 3.89686 9.47177 0.073298 -0.071972 -0.134620 6.74041 3.80978 19.63043 -0.074348 0.090285 0.181654 4.97054 15.95712 19.63043 0.074348 -0.090285 0.181654 3.90350 5.96992 17.51664 -0.010597 0.075030 0.020506 7.80746 13.79698 17.51664 0.010597 -0.075030 0.020506 7.84027 13.76546 11.53228 -0.182065 0.161545 -0.405163 3.87068 6.00144 11.53228 0.182065 -0.161545 -0.405163 8.73120 6.90581 6.46124 -0.264094 -0.092253 -0.039249 2.97975 12.86109 6.46124 0.264094 0.092253 -0.039249 9.91311 16.66713 14.36973 -0.037492 -0.048861 -0.003047 1.79784 3.09977 14.36973 0.037492 0.048861 -0.003047 3.89065 17.96766 6.30993 0.101772 -0.310322 0.028760 7.82031 1.79924 6.30993 -0.101772 0.310322 0.028760 2.99640 8.05788 14.51877 0.090826 0.158743 -0.043864 8.71455 11.70901 14.51877 -0.090826 -0.158743 -0.043864 4.57633 19.35443 6.56517 0.227890 0.029888 0.068774 7.13462 0.41247 6.56517 -0.227890 -0.029888 0.068774 3.66832 9.36720 15.05413 -0.161349 -0.101468 0.141453 8.04263 10.39969 15.05413 0.161349 0.101468 0.141453 7.93955 8.29434 6.23788 -0.005073 0.057629 0.121206 3.77141 11.47256 6.23788 0.005073 -0.057629 0.121206 9.13923 18.12887 14.41911 0.090925 0.042982 0.062472 2.57172 1.63803 14.41911 -0.090925 -0.042982 0.062472 8.30670 9.73931 6.68937 0.077290 -0.016077 0.070843 3.40425 10.02758 6.68937 -0.077290 0.016077 0.070843 9.54666 19.52080 15.02031 -0.092217 -0.123067 0.263912 2.16430 0.24610 15.02031 0.092217 0.123067 0.263912 8.59408 14.84405 8.95903 0.033681 -0.052704 -0.006355 3.11688 4.92285 8.95903 -0.033681 0.052704 -0.006355 3.18095 4.96046 20.20112 -0.128542 0.226295 0.131129 8.53000 14.80644 20.20112 0.128542 -0.226295 0.131129 7.52956 4.95584 16.89391 -0.122216 0.103214 0.067164 4.18140 14.81105 16.89391 0.122216 -0.103214 0.067164 4.26770 14.81124 12.03191 0.124284 -0.162257 0.009883 7.44326 4.95566 12.03191 -0.124284 0.162257 0.009883 7.79437 16.11009 8.46132 0.079566 -0.023723 0.063495 3.91658 3.65681 8.46132 -0.079566 0.023723 0.063495 4.07494 3.72311 20.64077 0.042256 0.025131 0.016080 7.63601 16.04379 20.64077 -0.042256 -0.025131 0.016080 6.64120 6.22352 16.49566 0.088688 -0.229960 0.173480 5.06976 13.54338 16.49566 -0.088688 0.229960 0.173480 5.07222 13.53675 12.57638 0.020554 -0.085437 0.191370 6.63873 6.23015 12.57638 -0.020554 0.085437 0.191370 3.30069 18.14460 12.28572 0.048394 -0.068071 0.068591 8.41026 1.62229 12.28572 -0.048394 0.068071 0.068591 8.56351 1.42263 16.72631 0.064669 0.030239 0.001521 3.14744 18.34426 16.72631 -0.064669 -0.030239 0.001521 2.25104 8.30452 20.45182 0.104383 0.030812 0.069338 9.45991 11.46238 20.45182 -0.104383 -0.030812 0.069338 9.65863 11.21972 8.67599 0.199954 0.062552 0.039510 2.05232 8.54717 8.67599 -0.199954 -0.062552 0.039510 4.47006 19.01420 12.86802 -0.130104 0.110596 0.189605 7.24090 0.75269 12.86802 0.130104 -0.110596 0.189605 7.07306 1.08665 16.37894 0.097895 0.045723 0.039124 4.63789 18.68024 16.37894 -0.097895 -0.045723 0.039124 3.56925 8.99405 20.92075 0.057403 -0.085700 0.070431 8.14170 10.77285 20.92075 -0.057403 0.085700 0.070431 8.18024 11.02751 8.30097 -0.069395 0.118910 -0.083110 3.53071 8.73938 8.30097 0.069395 -0.118910 -0.083110 7.66458 18.75979 8.73454 -0.266385 -0.069346 0.044686 4.04638 1.00711 8.73454 0.266385 0.069346 0.044686 3.89516 1.16053 20.31377 -0.325480 -0.179596 0.040494 7.81579 18.60636 20.31377 0.325480 0.179596 0.040494 6.64949 8.82863 16.89781 -0.111923 0.005390 0.034559 5.06146 10.93827 16.89781 0.111923 -0.005390 0.034559 5.10499 11.05718 12.47670 -0.086880 -0.019241 0.053394 6.60596 8.70972 12.47670 0.086880 0.019241 0.053394 9.12705 18.59851 8.25323 0.116054 -0.167346 -0.150271 2.58390 1.16839 8.25323 -0.116054 0.167346 -0.150271 2.35009 1.01737 20.83545 -0.005621 0.037011 -0.020605 9.36086 18.74952 20.83545 0.005621 -0.037011 -0.020605 8.13763 8.76953 16.35682 0.088764 -0.139541 -0.035196 3.57332 10.99736 16.35682 -0.088764 0.139541 -0.035196 3.61647 10.77344 12.88179 0.108678 -0.041847 0.080431 8.09449 8.99346 12.88179 -0.108678 0.041847 0.080431 4.78576 15.85115 8.49794 0.027365 0.028596 0.127309 6.92519 3.91574 8.49794 -0.027365 -0.028596 0.127309 6.87853 4.07945 20.55468 -0.012875 -0.019427 -0.103905 4.83242 15.68745 20.55468 0.012875 0.019427 -0.103905 3.78263 5.94862 16.53925 0.029058 -0.010023 0.104222 7.92832 13.81828 16.53925 -0.029058 0.010023 0.104222 7.89868 13.85989 12.51343 0.079132 -0.048985 0.468005 3.81227 5.90701 12.51343 -0.079132 0.048985 0.468005 4.65210 16.74807 9.76762 0.064601 -0.042757 0.029825 7.05886 3.01883 9.76762 -0.064601 0.042757 0.029825 7.24610 2.94728 19.53039 0.026604 -0.086228 -0.015203 4.46485 16.81962 19.53039 -0.026604 0.086228 -0.015203 3.59198 6.86354 17.79529 0.079215 -0.051559 0.002599 8.11897 12.90336 17.79529 -0.079215 0.051559 0.002599 8.23850 12.88317 11.34562 0.088550 -0.130941 0.044610 3.47245 6.88373 11.34562 -0.088550 0.130941 0.044610 8.35363 5.99199 6.39747 0.030794 0.046249 0.010214 3.35732 13.77490 6.39747 -0.030794 -0.046249 0.010214 9.43692 15.82568 14.59435 0.000240 0.079534 0.039366 2.27403 3.94122 14.59435 -0.000240 -0.079534 0.039366 9.60357 6.83493 6.92372 0.099019 0.035584 -0.068691 2.10738 12.93197 6.92372 -0.099019 -0.035584 -0.068691 10.78745 16.63043 14.84690 -0.034700 0.028660 -0.002459 0.92350 3.13647 14.84690 0.034700 -0.028660 -0.002459 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000003 -0.115363 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.6675056780 eV energy without entropy= -1369.6675056780 energy(sigma->0) = -1369.66750568 d Force = 0.4704413E-01[ 0.569E-02, 0.884E-01] d Energy = 0.4771766E-01-0.674E-03 d Force = 0.3996453E+02[ 0.404E+02, 0.395E+02] d Ewald = 0.3996454E+02-0.190E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6610292E-01 (-0.3196389E+01) number of electron 1120.0000168 magnetization augmentation part 70.0050796 magnetization free energy = -0.134784250385E+04 energy without entropy= -0.134784250385E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.6635408E-01 (-0.7633754E-01) number of electron 1120.0000169 magnetization augmentation part 70.0236657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9759 0.9759 free energy = -0.134790885794E+04 energy without entropy= -0.134790885794E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4480136E-02 (-0.2068218E-02) number of electron 1120.0000169 magnetization augmentation part 70.0133724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4560 1.0484 1.8637 free energy = -0.134790437780E+04 energy without entropy= -0.134790437780E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1258295E-02 (-0.1228882E-02) number of electron 1120.0000169 magnetization augmentation part 70.0053612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 2.1866 0.9783 0.9783 free energy = -0.134790311950E+04 energy without entropy= -0.134790311950E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2549327E-04 (-0.2476473E-03) number of electron 1120.0000169 magnetization augmentation part 70.0080821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 2.4323 1.0957 1.0957 0.8059 free energy = -0.134790314500E+04 energy without entropy= -0.134790314500E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.2951885E-04 (-0.6469859E-04) number of electron 1120.0000169 magnetization augmentation part 70.0080821 magnetization free energy = -0.134790317452E+04 energy without entropy= -0.134790317452E+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 -39.8597 2 -39.8597 3 -38.1261 4 -38.1261 5 -39.5786 6 -39.5786 7 -37.6990 8 -37.6990 9 -38.2260 10 -38.2260 11 -36.7577 12 -36.7577 13 -36.5189 14 -36.5189 15 -38.8160 16 -38.8160 17 -41.7057 18 -44.1576 19 -43.8226 20 -41.6296 21 -42.6053 22 -42.6053 23 -40.8692 24 -40.8692 25 -42.5013 26 -42.5013 27 -40.7591 28 -40.7591 29 -40.4153 30 -40.4153 31 -42.8502 32 -42.8502 33 -98.3551 34 -98.3551 35 -97.1494 36 -97.1494 37 -95.8119 38 -95.8119 39 -99.3824 40 -99.3824 41 -98.8517 42 -98.8517 43 -95.7746 44 -95.7746 45 -96.6913 46 -96.6913 47 -98.2114 48 -98.2114 49 -97.5472 50 -97.5472 51 -96.4248 52 -96.4248 53 -96.7039 54 -96.7039 55 -95.8650 56 -95.8650 57 -96.1926 58 -96.1926 59 -95.6037 60 -95.6037 61 -93.9583 62 -93.9583 63 -97.4563 64 -97.4563 65 -78.3494 66 -78.3494 67 -75.5531 68 -75.5531 69 -76.1979 70 -76.1979 71 -77.8769 72 -77.8769 73 -77.9516 74 -77.9516 75 -76.5800 76 -76.5800 77 -75.5658 78 -75.5658 79 -78.8251 80 -78.8251 81 -77.8433 82 -77.8433 83 -76.6212 84 -76.6212 85 -75.4342 86 -75.4342 87 -78.8680 88 -78.8680 89 -77.8487 90 -77.8487 91 -76.9935 92 -76.9935 93 -75.0453 94 -75.0453 95 -79.3234 96 -79.3234 97 -78.7937 98 -78.7937 99 -75.1874 100 -75.1874 101 -76.5690 102 -76.5690 103 -77.7721 104 -77.7721 105 -78.4992 106 -78.4992 107 -75.6859 108 -75.6859 109 -76.3138 110 -76.3138 111 -77.9283 112 -77.9283 113 -77.9750 114 -77.9750 115 -76.7223 116 -76.7223 117 -75.5820 118 -75.5820 119 -78.9438 120 -78.9438 121 -78.2131 122 -78.2131 123 -75.1674 124 -75.1674 125 -76.0266 126 -76.0266 127 -77.5471 128 -77.5471 129 -80.0145 130 -80.0145 131 -77.7322 132 -77.7322 133 -79.8566 134 -79.8566 135 -77.3851 136 -77.3851 137 -79.0789 138 -79.0789 139 -76.8715 140 -76.8715 141 -77.4038 142 -77.4038 143 -78.0730 144 -78.0730 145 -77.7353 146 -77.7353 147 -77.2992 148 -77.2992 149 -75.5832 150 -75.5832 151 -79.1935 152 -79.1935 153 -79.1046 154 -79.1046 155 -76.8208 156 -76.8208 157 -77.4342 158 -77.4342 159 -78.5026 160 -78.5026 161 -78.9095 162 -78.9095 163 -77.0692 164 -77.0692 165 -77.1349 166 -77.1349 167 -78.3857 168 -78.3857 169 -79.1289 170 -79.1289 171 -77.5190 172 -77.5190 173 -43.1197 174 -43.1197 175 -41.3005 176 -41.3005 177 -43.6274 178 -43.6274 179 -41.1923 180 -41.1923 181 -42.5861 182 -42.5861 183 -40.5361 184 -40.5361 185 -43.6231 186 -43.6231 187 -41.0255 188 -41.0255 189 -42.6796 190 -42.6796 191 -39.2272 192 -39.2272 193 -40.7612 194 -40.7612 195 -41.1115 196 -41.1115 197 -42.2244 198 -42.2244 199 -41.0745 200 -41.0745 201 -41.0124 202 -41.0124 203 -41.3224 204 -41.3224 205 -41.0779 206 -41.0779 207 -40.6540 208 -40.6540 209 -38.8913 210 -38.8913 211 -42.6920 212 -42.6920 213 -41.3761 214 -41.3761 215 -40.7927 216 -40.7927 217 -38.9909 218 -38.9909 219 -42.7659 220 -42.7659 221 -42.8140 222 -42.8140 223 -40.8799 224 -40.8799 225 -41.0166 226 -41.0166 227 -42.1525 228 -42.1525 229 -42.5679 230 -42.5679 231 -39.7405 232 -39.7405 233 -40.9811 234 -40.9811 235 -41.9232 236 -41.9232 237 -42.3929 238 -42.3929 239 -41.2030 240 -41.2030 241 -40.8166 242 -40.8166 243 -41.6752 244 -41.6752 245 -42.3628 246 -42.3628 247 -39.8557 248 -39.8557 249 -40.4294 250 -40.4294 251 -41.7965 252 -41.7965 253 -42.6926 254 -42.6926 255 -41.1245 256 -41.1245 257 -42.6131 258 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3.73428 18.95202 6.26716 0.041857 0.093438 -0.152375 7.97667 0.81487 6.26716 -0.041857 -0.093438 -0.152375 2.98631 9.04727 14.43512 0.103185 0.081398 0.110761 8.72464 10.71963 14.43512 -0.103185 -0.081398 0.110761 7.59137 9.25537 6.22303 0.077421 0.087759 -0.198161 4.11958 10.51153 6.22303 -0.077421 -0.087759 -0.198161 8.85790 19.09269 14.47714 0.075023 0.164351 -0.102144 2.85305 0.67420 14.47714 -0.075023 -0.164351 -0.102144 7.88654 15.46400 9.22628 0.101767 -0.012001 -0.090239 3.82442 4.30290 9.22628 -0.101767 0.012001 -0.090239 3.83721 4.24289 19.86241 0.100060 -0.097726 0.062456 7.87375 15.52401 19.86241 -0.100060 0.097726 0.062456 6.81468 5.56189 17.21252 0.124587 -0.017391 -0.178961 4.89627 14.20501 17.21252 -0.124587 0.017391 -0.178961 4.92307 14.07640 11.75142 0.101581 0.005832 -0.156866 6.78788 5.69049 11.75142 -0.101581 -0.005832 -0.156866 3.69454 19.05466 12.25546 0.040091 0.110323 -0.071469 8.01641 0.71224 12.25546 -0.040091 -0.110323 -0.071469 7.92412 0.67082 16.67336 -0.070662 0.018953 -0.054360 3.78683 19.09608 16.67336 0.070662 -0.018953 -0.054360 2.73103 9.17682 20.42258 0.110004 0.071758 -0.061270 8.97993 10.59008 20.42258 -0.110004 -0.071758 -0.061270 8.96682 10.52364 8.61928 0.083865 -0.071014 -0.089594 2.74413 9.24326 8.61928 -0.083865 0.071014 -0.089594 8.51366 19.23525 8.68247 -0.035803 0.125869 0.011796 3.19729 0.53165 8.68247 0.035803 -0.125869 0.011796 3.11555 0.57094 20.36320 -0.001714 0.146142 0.141778 8.59541 19.19596 20.36320 0.001714 -0.146142 0.141778 7.44701 9.37037 16.71596 -0.061896 -0.004059 -0.085834 4.26394 10.39652 16.71596 0.061896 0.004059 -0.085834 4.30408 10.57356 12.20411 -0.014725 0.001133 -0.038177 7.40687 9.19334 12.20411 0.014725 -0.001133 -0.038177 4.98052 15.87343 9.46955 -0.044682 0.044658 -0.045130 6.73044 3.89347 9.46955 0.044682 -0.044658 -0.045130 6.73821 3.81040 19.63622 -0.076219 0.054044 0.127810 4.97274 15.95649 19.63622 0.076219 -0.054044 0.127810 3.90683 5.97032 17.51744 0.022883 -0.003437 0.062070 7.80412 13.79658 17.51744 -0.022883 0.003437 0.062070 7.84139 13.76704 11.53158 -0.153311 0.130182 -0.168353 3.86956 5.99986 11.53158 0.153311 -0.130182 -0.168353 8.72328 6.91049 6.46159 -0.229174 -0.011934 -0.027928 2.98767 12.85640 6.46159 0.229174 0.011934 -0.027928 9.91423 16.67065 14.37277 -0.031359 -0.043815 -0.000617 1.79673 3.09624 14.37277 0.031359 0.043815 -0.000617 3.88378 17.97069 6.29920 0.063583 -0.112835 0.021657 7.82717 1.79621 6.29920 -0.063583 0.112835 0.021657 3.00019 8.06559 14.51168 0.093874 0.070114 -0.037212 8.71076 11.70131 14.51168 -0.093874 -0.070114 -0.037212 4.57091 19.35704 6.56813 0.138261 0.002607 0.036873 7.14004 0.40986 6.56813 -0.138261 -0.002607 0.036873 3.65360 9.36480 15.08772 -0.131731 -0.089232 0.131162 8.05735 10.40210 15.08772 0.131731 0.089232 0.131162 7.93511 8.30147 6.23349 0.039546 -0.084843 0.093875 3.77584 11.46543 6.23349 -0.039546 0.084843 0.093875 9.14617 18.13476 14.41063 0.060265 0.072485 0.058264 2.56478 1.63214 14.41063 -0.060265 -0.072485 0.058264 8.30063 9.73637 6.69743 0.130507 0.023207 0.087499 3.41032 10.03052 6.69743 -0.130507 -0.023207 0.087499 9.53722 19.51076 15.05538 -0.133186 -0.121992 0.200815 2.17373 0.25614 15.05538 0.133186 0.121992 0.200815 8.60161 14.83946 8.95741 -0.000569 -0.026066 -0.001697 3.10934 4.92743 8.95741 0.000569 0.026066 -0.001697 3.18436 4.96459 20.20538 -0.043144 0.127650 0.067203 8.52659 14.80231 20.20538 0.043144 -0.127650 0.067203 7.53427 4.95484 16.88868 -0.046748 0.038854 0.029652 4.17668 14.81206 16.88868 0.046748 -0.038854 0.029652 4.27423 14.80739 12.03004 0.008332 -0.038186 0.054274 7.43672 4.95951 12.03004 -0.008332 0.038186 0.054274 7.80529 16.11051 8.46405 0.074728 -0.006141 0.033727 3.90566 3.65639 8.46405 -0.074728 0.006141 0.033727 4.07852 3.72399 20.64740 0.026763 0.078309 -0.076636 7.63243 16.04291 20.64740 -0.026763 -0.078309 -0.076636 6.64505 6.21971 16.49528 0.072983 -0.159420 0.089731 5.06590 13.54719 16.49528 -0.072983 0.159420 0.089731 5.07241 13.53509 12.57706 0.019336 -0.067270 0.159840 6.63854 6.23181 12.57706 -0.019336 0.067270 0.159840 3.30655 18.14148 12.28328 0.054691 -0.027291 0.064359 8.40440 1.62541 12.28328 -0.054691 0.027291 0.064359 8.56843 1.41681 16.72246 0.032956 -0.029972 -0.008257 3.14252 18.35009 16.72246 -0.032956 0.029972 -0.008257 2.25778 8.30319 20.45796 0.035461 -0.007205 0.036395 9.45318 11.46371 20.45796 -0.035461 0.007205 0.036395 9.66987 11.20766 8.67262 0.089704 -0.053591 0.028959 2.04108 8.55923 8.67262 -0.089704 0.053591 0.028959 4.45836 19.02999 12.87455 -0.178824 0.134517 0.162927 7.25260 0.73691 12.87455 0.178824 -0.134517 0.162927 7.07403 1.09834 16.38456 0.048539 0.053566 -0.002720 4.63692 18.66856 16.38456 -0.048539 -0.053566 -0.002720 3.57177 8.99341 20.91900 -0.030225 -0.022709 0.018791 8.13918 10.77348 20.91900 0.030225 0.022709 0.018791 8.18549 11.04105 8.29976 0.020750 0.040315 -0.055255 3.52546 8.72585 8.29976 -0.020750 -0.040315 -0.055255 7.65803 18.76955 8.73670 -0.103775 0.022169 0.041475 4.05292 0.99735 8.73670 0.103775 -0.022169 0.041475 3.88502 1.16300 20.31658 -0.032029 0.012114 0.006001 7.82593 18.60389 20.31658 0.032029 -0.012114 0.006001 6.64774 8.83392 16.90224 -0.050326 0.072802 0.023968 5.06322 10.93298 16.90224 0.050326 -0.072802 0.023968 5.10609 11.05788 12.48074 -0.088387 -0.034952 0.030795 6.60487 8.70902 12.48074 0.088387 0.034952 0.030795 9.12271 18.59102 8.25303 0.006206 -0.021959 -0.057403 2.58824 1.17588 8.25303 -0.006206 0.021959 -0.057403 2.34636 1.02280 20.83014 0.025170 -0.026950 -0.049032 9.36459 18.74410 20.83014 -0.025170 0.026950 -0.049032 8.13452 8.76206 16.36249 0.050143 -0.089260 -0.021463 3.57643 11.00484 16.36249 -0.050143 0.089260 -0.021463 3.62064 10.76572 12.88341 0.128064 -0.066965 0.039792 8.09031 9.00117 12.88341 -0.128064 0.066965 0.039792 4.78171 15.85599 8.49898 0.016118 0.031688 0.047002 6.92924 3.91090 8.49898 -0.016118 -0.031688 0.047002 6.88039 4.08391 20.55729 -0.009203 0.001304 -0.044501 4.83056 15.68299 20.55729 0.009203 -0.001304 -0.044501 3.78227 5.94866 16.54196 0.025891 -0.005080 0.040584 7.92868 13.81824 16.54196 -0.025891 0.005080 0.040584 7.89939 13.85586 12.51911 0.060236 -0.042423 0.248535 3.81157 5.91104 12.51911 -0.060236 0.042423 0.248535 4.65621 16.75004 9.77050 0.062112 -0.021037 0.031093 7.05474 3.01686 9.77050 -0.062112 0.021037 0.031093 7.24092 2.94625 19.53724 0.033327 -0.081194 -0.018535 4.47003 16.82064 19.53724 -0.033327 0.081194 -0.018535 3.59830 6.86248 17.79797 0.061497 0.022232 0.021309 8.11266 12.90442 17.79797 -0.061497 -0.022232 0.021309 8.23866 12.88359 11.34600 0.082298 -0.110097 0.028220 3.47230 6.88331 11.34600 -0.082298 0.110097 0.028220 8.35168 5.99742 6.39429 -0.001443 -0.042779 0.008384 3.35927 13.76948 6.39429 0.001443 0.042779 0.008384 9.43551 15.83149 14.59755 -0.016607 0.066755 0.034754 2.27545 3.93541 14.59755 0.016607 -0.066755 0.034754 9.59217 6.84447 6.93047 0.113149 0.020809 -0.078960 2.11878 12.92242 6.93047 -0.113149 -0.020809 -0.078960 10.78429 16.63302 14.85870 -0.025913 0.034440 -0.020815 0.92666 3.13388 14.85870 0.025913 -0.034440 -0.020815 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000003 0.081078 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.7949650384 eV energy without entropy= -1369.7949650384 energy(sigma->0) = -1369.79496504 d Force = 0.1271232E+00[ 0.815E-01, 0.173E+00] d Energy = 0.1274594E+00-0.336E-03 d Force = 0.7916016E+02[ 0.796E+02, 0.787E+02] d Ewald = 0.7916125E+02-0.109E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.127459 1 .order -0.127123 -0.172697 -0.081550 (g-gl).g = 0.515E+00 g.g = 0.537E+00 gl.gl = 0.471E+00 g(Force) = 0.537E+00 g(Stress)= 0.000E+00 ortho = 0.158E-01 gamma = 1.09449 trial = 0.31152 opt step = 0.59023 (harmonic = 0.59023) maximal distance =0.06643128 next E = -1369.831110 (d E = -0.16360) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1327836E-01 (-0.2555973E+01) number of electron 1120.0000127 magnetization augmentation part 69.9725987 magnetization free energy = -0.134788986664E+04 energy without entropy= -0.134788986664E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.5285574E-01 (-0.6098048E-01) number of electron 1120.0000128 magnetization augmentation part 69.9891877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9821 0.9821 free energy = -0.134794272238E+04 energy without entropy= -0.134794272238E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3673276E-02 (-0.1658172E-02) number of electron 1120.0000127 magnetization augmentation part 69.9802711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4579 1.0443 1.8716 free energy = -0.134793904911E+04 energy without entropy= -0.134793904911E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1132760E-02 (-0.9586917E-03) number of electron 1120.0000127 magnetization augmentation part 69.9732006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 2.1850 0.9748 0.9748 free energy = -0.134793791635E+04 energy without entropy= -0.134793791635E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1593750E-04 (-0.2071326E-03) number of electron 1120.0000127 magnetization augmentation part 69.9756273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 2.4102 1.0937 1.0937 0.8039 free energy = -0.134793793228E+04 energy without entropy= -0.134793793228E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1768902E-04 (-0.5191447E-04) number of electron 1120.0000127 magnetization augmentation part 69.9756273 magnetization free energy = -0.134793794997E+04 energy without entropy= -0.134793794997E+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 -39.8449 2 -39.8449 3 -38.1307 4 -38.1307 5 -39.5559 6 -39.5559 7 -37.7080 8 -37.7080 9 -38.2125 10 -38.2125 11 -36.7806 12 -36.7806 13 -36.5405 14 -36.5405 15 -38.8107 16 -38.8107 17 -41.7034 18 -44.1677 19 -43.7494 20 -41.6240 21 -42.6031 22 -42.6031 23 -40.8890 24 -40.8890 25 -42.4455 26 -42.4455 27 -40.7811 28 -40.7811 29 -40.3990 30 -40.3990 31 -42.8454 32 -42.8454 33 -98.3205 34 -98.3205 35 -97.1865 36 -97.1865 37 -95.8355 38 -95.8355 39 -99.3971 40 -99.3971 41 -98.8224 42 -98.8224 43 -95.8172 44 -95.8172 45 -96.7114 46 -96.7114 47 -98.2026 48 -98.2026 49 -97.5288 50 -97.5288 51 -96.4273 52 -96.4273 53 -96.6736 54 -96.6736 55 -95.8628 56 -95.8628 57 -96.1765 58 -96.1765 59 -95.6149 60 -95.6149 61 -93.9940 62 -93.9940 63 -97.4362 64 -97.4362 65 -78.3183 66 -78.3183 67 -75.5695 68 -75.5695 69 -76.1774 70 -76.1774 71 -77.8762 72 -77.8762 73 -77.9163 74 -77.9163 75 -76.6281 76 -76.6281 77 -75.5610 78 -75.5610 79 -78.8526 80 -78.8526 81 -77.7977 82 -77.7977 83 -76.6502 84 -76.6502 85 -75.4193 86 -75.4193 87 -78.8772 88 -78.8772 89 -77.8158 90 -77.8158 91 -77.0317 92 -77.0317 93 -75.1397 94 -75.1397 95 -79.3431 96 -79.3431 97 -78.7090 98 -78.7090 99 -75.2334 100 -75.2334 101 -76.6059 102 -76.6059 103 -77.7546 104 -77.7546 105 -78.4842 106 -78.4842 107 -75.7216 108 -75.7216 109 -76.3114 110 -76.3114 111 -77.9244 112 -77.9244 113 -77.9481 114 -77.9481 115 -76.7473 116 -76.7473 117 -75.5877 118 -75.5877 119 -78.9309 120 -78.9309 121 -78.2129 122 -78.2129 123 -75.2055 124 -75.2055 125 -76.0824 126 -76.0824 127 -77.5325 128 -77.5325 129 -79.9677 130 -79.9677 131 -77.7288 132 -77.7288 133 -79.8416 134 -79.8416 135 -77.3654 136 -77.3654 137 -79.0611 138 -79.0611 139 -76.8770 140 -76.8770 141 -77.4168 142 -77.4168 143 -78.0792 144 -78.0792 145 -77.6926 146 -77.6926 147 -77.3508 148 -77.3508 149 -75.6008 150 -75.6008 151 -79.1954 152 -79.1954 153 -79.0495 154 -79.0495 155 -76.8327 156 -76.8327 157 -77.4487 158 -77.4487 159 -78.4918 160 -78.4918 161 -78.8940 162 -78.8940 163 -77.0969 164 -77.0969 165 -77.1522 166 -77.1522 167 -78.3714 168 -78.3714 169 -79.1225 170 -79.1225 171 -77.5113 172 -77.5113 173 -43.0306 174 -43.0306 175 -41.3233 176 -41.3233 177 -43.5566 178 -43.5566 179 -41.1602 180 -41.1602 181 -42.6179 182 -42.6179 183 -40.5101 184 -40.5101 185 -43.6035 186 -43.6035 187 -40.9504 188 -40.9504 189 -42.6500 190 -42.6500 191 -39.1946 192 -39.1946 193 -40.8054 194 -40.8054 195 -41.1681 196 -41.1681 197 -42.2114 198 -42.2114 199 -41.0595 200 -41.0595 201 -41.0432 202 -41.0432 203 -41.3210 204 -41.3210 205 -41.0309 206 -41.0309 207 -40.6775 208 -40.6775 209 -38.9208 210 -38.9208 211 -42.6562 212 -42.6562 213 -41.3121 214 -41.3121 215 -40.8514 216 -40.8514 217 -38.9983 218 -38.9983 219 -42.7340 220 -42.7340 221 -42.7244 222 -42.7244 223 -40.9719 224 -40.9719 225 -41.0010 226 -41.0010 227 -42.1392 228 -42.1392 229 -42.4513 230 -42.4513 231 -39.7315 232 -39.7315 233 -40.9869 234 -40.9869 235 -41.8951 236 -41.8951 237 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4.92423 14.07580 11.75156 0.227238 -0.143458 -0.175561 6.78672 5.69110 11.75156 -0.227238 0.143458 -0.175561 3.69060 19.05671 12.25085 0.073277 0.056839 -0.012840 8.02035 0.71019 12.25085 -0.073277 -0.056839 -0.012840 7.92102 0.66986 16.66927 0.011399 0.080785 -0.017127 3.78994 19.09704 16.66927 -0.011399 -0.080785 -0.017127 2.73006 9.17785 20.42260 0.248038 0.054226 0.017475 8.98089 10.58905 20.42260 -0.248038 -0.054226 0.017475 8.96612 10.51938 8.61349 0.109164 0.105486 -0.127063 2.74483 9.24752 8.61349 -0.109164 -0.105486 -0.127063 8.51511 19.23821 8.68601 -0.097200 -0.083317 -0.093945 3.19584 0.52869 8.68601 0.097200 0.083317 -0.093945 3.11482 0.57254 20.36178 -0.301571 0.015812 0.185770 8.59614 19.19435 20.36178 0.301571 -0.015812 0.185770 7.44884 9.37292 16.71731 -0.089149 -0.117736 -0.109533 4.26211 10.39397 16.71731 0.089149 0.117736 -0.109533 4.30583 10.57708 12.19906 -0.042340 0.024936 0.044049 7.40512 9.18981 12.19906 0.042340 -0.024936 0.044049 4.98219 15.87646 9.46756 -0.012295 0.012185 0.029424 6.72876 3.89043 9.46756 0.012295 -0.012185 0.029424 6.73624 3.81096 19.64140 -0.066583 0.013839 0.057755 4.97471 15.95593 19.64140 0.066583 -0.013839 0.057755 3.90982 5.97068 17.51816 0.053578 -0.069902 0.102348 7.80113 13.79622 17.51816 -0.053578 0.069902 0.102348 7.84239 13.76845 11.53095 -0.129785 0.083917 0.034831 3.86856 5.99845 11.53095 0.129785 -0.083917 0.034831 8.71620 6.91469 6.46190 -0.199312 0.048064 -0.016192 2.99475 12.85221 6.46190 0.199312 -0.048064 -0.016192 9.91523 16.67381 14.37550 -0.017354 -0.038848 -0.000480 1.79573 3.09309 14.37550 0.017354 0.038848 -0.000480 3.87764 17.97340 6.28960 0.030140 0.059546 0.018309 7.83332 1.79349 6.28960 -0.030140 -0.059546 0.018309 3.00358 8.07249 14.50533 0.098615 0.000127 -0.031174 8.70737 11.69441 14.50533 -0.098615 -0.000127 -0.031174 4.56606 19.35938 6.57077 0.056070 -0.021972 0.007896 7.14489 0.40752 6.57077 -0.056070 0.021972 0.007896 3.64042 9.36264 15.11777 -0.130661 -0.092566 0.094528 8.07053 10.40426 15.11777 0.130661 0.092566 0.094528 7.93114 8.30785 6.22957 0.079058 -0.217913 0.070644 3.77981 11.45905 6.22957 -0.079058 0.217913 0.070644 9.15238 18.14003 14.40304 0.033707 0.102892 0.056335 2.55857 1.62687 14.40304 -0.033707 -0.102892 0.056335 8.29520 9.73375 6.70464 0.164413 0.049723 0.094530 3.41575 10.03315 6.70464 -0.164413 -0.049723 0.094530 9.52878 19.50177 15.08675 -0.205947 -0.145131 0.098942 2.18217 0.26513 15.08675 0.205947 0.145131 0.098942 8.60836 14.83536 8.95595 -0.029851 -0.001296 0.002890 3.10259 4.93154 8.95595 0.029851 0.001296 0.002890 3.18742 4.96828 20.20919 0.030439 0.042501 0.012349 8.52353 14.79862 20.20919 -0.030439 -0.042501 0.012349 7.53849 4.95394 16.88400 0.022016 -0.019211 -0.003540 4.17246 14.81296 16.88400 -0.022016 0.019211 -0.003540 4.28007 14.80394 12.02837 -0.100147 0.078562 0.096641 7.43088 4.96296 12.02837 0.100147 -0.078562 0.096641 7.81506 16.11089 8.46648 0.070503 0.009684 0.008332 3.89589 3.65601 8.46648 -0.070503 -0.009684 0.008332 4.08172 3.72478 20.65333 0.013345 0.124875 -0.158684 7.62923 16.04212 20.65333 -0.013345 -0.124875 -0.158684 6.64850 6.21630 16.49494 0.058471 -0.095469 0.016281 5.06245 13.55060 16.49494 -0.058471 0.095469 0.016281 5.07258 13.53360 12.57768 0.018119 -0.050446 0.131959 6.63837 6.23329 12.57768 -0.018119 0.050446 0.131959 3.31179 18.13869 12.28109 0.062746 0.014152 0.061097 8.39916 1.62821 12.28109 -0.062746 -0.014152 0.061097 8.57283 1.41159 16.71902 0.003138 -0.083077 -0.017775 3.13812 18.35531 16.71902 -0.003138 0.083077 -0.017775 2.26380 8.30199 20.46345 -0.024320 -0.039610 0.008292 9.44715 11.46490 20.46345 0.024320 0.039610 0.008292 9.67993 11.19688 8.66960 -0.013614 -0.156198 0.019172 2.03103 8.57002 8.66960 0.013614 0.156198 0.019172 4.44789 19.04411 12.88040 -0.230592 0.152662 0.130104 7.26307 0.72279 12.88040 0.230592 -0.152662 0.130104 7.07490 1.10879 16.38958 0.011979 0.057758 -0.037484 4.63605 18.65811 16.38958 -0.011979 -0.057758 -0.037484 3.57403 8.99285 20.91744 -0.107656 0.033764 -0.025567 8.13693 10.77405 20.91744 0.107656 -0.033764 -0.025567 8.19019 11.05317 8.29869 0.108147 -0.038844 -0.027111 3.52076 8.71373 8.29869 -0.108147 0.038844 -0.027111 7.65217 18.77828 8.73863 0.043079 0.101191 0.039980 4.05878 0.98861 8.73863 -0.043079 -0.101191 0.039980 3.87595 1.16521 20.31910 0.239270 0.193487 -0.021655 7.83500 18.60169 20.31910 -0.239270 -0.193487 -0.021655 6.64616 8.83865 16.90619 0.004910 0.132729 0.014151 5.06479 10.92825 16.90619 -0.004910 -0.132729 0.014151 5.10707 11.05851 12.48436 -0.092497 -0.050483 0.009398 6.60388 8.70839 12.48436 0.092497 0.050483 0.009398 9.11883 18.58431 8.25286 -0.086373 0.108594 0.025867 2.59213 1.18258 8.25286 0.086373 -0.108594 0.025867 2.34302 1.02765 20.82538 0.053579 -0.084681 -0.072543 9.36793 18.73924 20.82538 -0.053579 0.084681 -0.072543 8.13174 8.75537 16.36757 0.012575 -0.040736 -0.006914 3.57922 11.01153 16.36757 -0.012575 0.040736 -0.006914 3.62438 10.75882 12.88486 0.149587 -0.089403 -0.000648 8.08657 9.00808 12.88486 -0.149587 0.089403 -0.000648 4.77808 15.86033 8.49992 0.005127 0.034833 -0.023433 6.93287 3.90657 8.49992 -0.005127 -0.034833 -0.023433 6.88205 4.08789 20.55963 -0.005911 0.019925 0.007893 4.82890 15.67901 20.55963 0.005911 -0.019925 0.007893 3.78195 5.94869 16.54438 0.022612 -0.000749 -0.016179 7.92900 13.81820 16.54438 -0.022612 0.000749 -0.016179 7.90001 13.85225 12.52419 0.043710 -0.033869 0.058999 3.81094 5.91465 12.52419 -0.043710 0.033869 0.058999 4.65990 16.75180 9.77307 0.059952 -0.001782 0.033187 7.05106 3.01509 9.77307 -0.059952 0.001782 0.033187 7.23629 2.94533 19.54337 0.039050 -0.076452 -0.020326 4.47466 16.82156 19.54337 -0.039050 0.076452 -0.020326 3.60395 6.86153 17.80038 0.045812 0.089586 0.039206 8.10701 12.90537 17.80038 -0.045812 -0.089586 0.039206 8.23879 12.88397 11.34634 0.076499 -0.090582 0.014636 3.47216 6.88293 11.34634 -0.076499 0.090582 0.014636 8.34994 6.00228 6.39144 -0.030094 -0.125493 0.007124 3.36101 13.76462 6.39144 0.030094 0.125493 0.007124 9.43424 15.83668 14.60041 -0.031475 0.055722 0.031349 2.27671 3.93021 14.60041 0.031475 -0.055722 0.031349 9.58197 6.85302 6.93651 0.122245 0.008261 -0.089336 2.12898 12.91388 6.93651 -0.122245 -0.008261 -0.089336 10.78146 16.63534 14.86926 -0.022849 0.039596 -0.039945 0.92949 3.13156 14.86926 0.022849 -0.039596 -0.039945 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000003 -0.000862 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.8305695864 eV energy without entropy= -1369.8305695864 energy(sigma->0) = -1369.83056959 d Force = 0.3521763E-01[-0.253E-02, 0.730E-01] d Energy = 0.3560455E-01-0.387E-03 d Force = 0.7162367E+02[ 0.720E+02, 0.712E+02] d Ewald = 0.7162492E+02-0.125E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4301567E-01 (-0.2613222E+01) number of electron 1120.0000089 magnetization augmentation part 69.9642529 magnetization free energy = -0.134798094795E+04 energy without entropy= -0.134798094795E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5244345E-01 (-0.6033166E-01) number of electron 1120.0000089 magnetization augmentation part 69.9720963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0091 1.0091 free energy = -0.134803339141E+04 energy without entropy= -0.134803339141E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3891750E-02 (-0.1441674E-02) number of electron 1120.0000089 magnetization augmentation part 69.9682063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 1.0519 1.8537 free energy = -0.134802949966E+04 energy without entropy= -0.134802949966E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1161426E-02 (-0.9815440E-03) number of electron 1120.0000089 magnetization augmentation part 69.9653081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3604 2.1206 0.9804 0.9804 free energy = -0.134802833823E+04 energy without entropy= -0.134802833823E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1158037E-04 (-0.2175889E-03) number of electron 1120.0000089 magnetization augmentation part 69.9660869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3225 2.3596 1.0610 1.0610 0.8085 free energy = -0.134802832665E+04 energy without entropy= -0.134802832665E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.1813562E-04 (-0.4215345E-04) number of electron 1120.0000089 magnetization augmentation part 69.9660869 magnetization free energy = -0.134802834478E+04 energy without entropy= -0.134802834478E+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 -39.8253 2 -39.8253 3 -38.1407 4 -38.1407 5 -39.5364 6 -39.5364 7 -37.7124 8 -37.7124 9 -38.1960 10 -38.1960 11 -36.8126 12 -36.8126 13 -36.5811 14 -36.5811 15 -38.7891 16 -38.7891 17 -41.7282 18 -44.1476 19 -43.7443 20 -41.6307 21 -42.5821 22 -42.5821 23 -40.9188 24 -40.9188 25 -42.4122 26 -42.4122 27 -40.8223 28 -40.8223 29 -40.4470 30 -40.4470 31 -42.8399 32 -42.8399 33 -98.2997 34 -98.2997 35 -97.2311 36 -97.2311 37 -95.8584 38 -95.8584 39 -99.3842 40 -99.3842 41 -98.7946 42 -98.7946 43 -95.8518 44 -95.8518 45 -96.7468 46 -96.7468 47 -98.1960 48 -98.1960 49 -97.5078 50 -97.5078 51 -96.4370 52 -96.4370 53 -96.6505 54 -96.6505 55 -95.8664 56 -95.8664 57 -96.1719 58 -96.1719 59 -95.6329 60 -95.6329 61 -94.0389 62 -94.0389 63 -97.4057 64 -97.4057 65 -78.3098 66 -78.3098 67 -75.6182 68 -75.6182 69 -76.2451 70 -76.2451 71 -77.8714 72 -77.8714 73 -77.8879 74 -77.8879 75 -76.6742 76 -76.6742 77 -75.6164 78 -75.6164 79 -78.8288 80 -78.8288 81 -77.7928 82 -77.7928 83 -76.7072 84 -76.7072 85 -75.5035 86 -75.5035 87 -78.8823 88 -78.8823 89 -77.7962 90 -77.7962 91 -77.0701 92 -77.0701 93 -75.0862 94 -75.0862 95 -79.3114 96 -79.3114 97 -78.7111 98 -78.7111 99 -75.2368 100 -75.2368 101 -76.6153 102 -76.6153 103 -77.7635 104 -77.7635 105 -78.4382 106 -78.4382 107 -75.7574 108 -75.7574 109 -76.3680 110 -76.3680 111 -77.9247 112 -77.9247 113 -77.9145 114 -77.9145 115 -76.7887 116 -76.7887 117 -75.6001 118 -75.6001 119 -78.9242 120 -78.9242 121 -78.1493 122 -78.1493 123 -75.2438 124 -75.2438 125 -76.0962 126 -76.0962 127 -77.5045 128 -77.5045 129 -79.9451 130 -79.9451 131 -77.7396 132 -77.7396 133 -79.7866 134 -79.7866 135 -77.3772 136 -77.3772 137 -79.0391 138 -79.0391 139 -76.8834 140 -76.8834 141 -77.4457 142 -77.4457 143 -78.0510 144 -78.0510 145 -77.6722 146 -77.6722 147 -77.4142 148 -77.4142 149 -75.6337 150 -75.6337 151 -79.1880 152 -79.1880 153 -79.0255 154 -79.0255 155 -76.8519 156 -76.8519 157 -77.4900 158 -77.4900 159 -78.4926 160 -78.4926 161 -78.8655 162 -78.8655 163 -77.1245 164 -77.1245 165 -77.1834 166 -77.1834 167 -78.3366 168 -78.3366 169 -79.1151 170 -79.1151 171 -77.5200 172 -77.5200 173 -42.9907 174 -42.9907 175 -41.3215 176 -41.3215 177 -43.5164 178 -43.5164 179 -41.1842 180 -41.1842 181 -42.5349 182 -42.5349 183 -40.5085 184 -40.5085 185 -43.5121 186 -43.5121 187 -40.9514 188 -40.9514 189 -42.6499 190 -42.6499 191 -39.1696 192 -39.1696 193 -40.8669 194 -40.8669 195 -41.1197 196 -41.1197 197 -42.1992 198 -42.1992 199 -41.1281 200 -41.1281 201 -41.1131 202 -41.1131 203 -41.2619 204 -41.2619 205 -40.9937 206 -40.9937 207 -40.7424 208 -40.7424 209 -38.9262 210 -38.9262 211 -42.6662 212 -42.6662 213 -41.2942 214 -41.2942 215 -40.9166 216 -40.9166 217 -39.0529 218 -39.0529 219 -42.7041 220 -42.7041 221 -42.7048 222 -42.7048 223 -40.9432 224 -40.9432 225 -41.0598 226 -41.0598 227 -42.1504 228 -42.1504 229 -42.4125 230 -42.4125 231 -39.8002 232 -39.8002 233 -41.0118 234 -41.0118 235 -41.9163 236 -41.9163 237 -42.3786 238 -42.3786 239 -41.2901 240 -41.2901 241 -40.8616 242 -40.8616 243 -41.5224 244 -41.5224 245 -42.3246 246 -42.3246 247 -39.8933 248 -39.8933 249 -40.4830 250 -40.4830 251 -41.7113 252 -41.7113 253 -42.7138 254 -42.7138 255 -41.1595 256 -41.1595 257 -42.5519 258 -42.5519 259 -40.7945 260 -40.7945 E-fermi : -1.2735 XC(G=0): -5.0872 alpha+bet : -4.2727 Fermi energy: -1.2734876903 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.5443 2.00000 2 -32.5443 2.00000 3 -32.2651 2.00000 4 -32.2651 2.00000 5 -31.5189 2.00000 6 -31.5189 2.00000 7 -30.9303 2.00000 8 -30.9303 2.00000 9 -30.8547 2.00000 10 -30.8547 2.00000 11 -30.4459 2.00000 12 -30.4459 2.00000 13 -29.5492 2.00000 14 -29.5492 2.00000 15 -29.3072 2.00000 16 -29.3072 2.00000 17 -27.8348 2.00000 18 -27.7742 2.00000 19 -27.2134 2.00000 20 -27.1655 2.00000 21 -26.7199 2.00000 22 -26.6532 2.00000 23 -26.5979 2.00000 24 -26.5360 2.00000 25 -25.6487 2.00000 26 -25.5746 2.00000 27 -25.1625 2.00000 28 -25.0919 2.00000 29 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11.74858 0.163170 -0.145144 0.000021 6.78163 5.69419 11.74858 -0.163170 0.145144 0.000021 3.68830 19.05959 12.24641 -0.000070 -0.031252 -0.010257 8.02265 0.70730 12.24641 0.000070 0.031252 -0.010257 7.91838 0.67042 16.66523 0.016139 0.045143 0.020176 3.79257 19.09648 16.66523 -0.016139 -0.045143 0.020176 2.73358 9.17976 20.42293 0.053939 -0.041164 -0.035718 8.97737 10.58714 20.42293 -0.053939 0.041164 -0.035718 8.96742 10.51734 8.60595 0.038254 0.096530 -0.115239 2.74353 9.24955 8.60595 -0.038254 -0.096530 -0.115239 8.51471 19.23944 8.68758 -0.053072 -0.104577 -0.120539 3.19624 0.52746 8.68758 0.053072 0.104577 -0.120539 3.10880 0.57429 20.36377 0.030897 0.055803 0.062849 8.60215 19.19261 20.36377 -0.030897 -0.055803 0.062849 7.44893 9.37317 16.71660 0.000610 -0.112479 -0.098955 4.26202 10.39373 16.71660 -0.000610 0.112479 -0.098955 4.30668 10.58075 12.19523 -0.037482 -0.005747 -0.001183 7.40427 9.18615 12.19523 0.037482 0.005747 -0.001183 4.98351 15.87946 9.46627 0.028637 -0.029713 0.045659 6.72744 3.88744 9.46627 -0.028637 0.029713 0.045659 6.73326 3.81172 19.64716 -0.021278 -0.103542 -0.043362 4.97769 15.95518 19.64716 0.021278 0.103542 -0.043362 3.91350 5.96977 17.52063 0.031294 -0.025668 0.049987 7.79745 13.79713 17.52063 -0.031294 0.025668 0.049987 7.84100 13.77123 11.53099 0.000149 -0.125566 0.196304 3.86995 5.99567 11.53099 -0.000149 0.125566 0.196304 8.70619 6.91937 6.46189 -0.023676 0.059261 0.102583 3.00476 12.84753 6.46189 0.023676 -0.059261 0.102583 9.91583 16.67601 14.37798 -0.012515 0.004182 -0.011378 1.79512 3.09089 14.37798 0.012515 -0.004182 -0.011378 3.87255 17.97694 6.28115 0.026070 0.114778 0.018994 7.83840 1.78996 6.28115 -0.026070 -0.114778 0.018994 3.00842 8.07880 14.49898 0.097071 0.065059 -0.038488 8.70253 11.68810 14.49898 -0.097071 -0.065059 -0.038488 4.56262 19.36112 6.57333 0.012029 -0.041353 -0.012936 7.14833 0.40577 6.57333 -0.012029 0.041353 -0.012936 3.62606 9.35903 15.14692 -0.033180 -0.040630 0.156014 8.08489 10.40787 15.14692 0.033180 0.040630 0.156014 7.92892 8.30982 6.22723 0.028143 -0.108177 0.038049 3.78204 11.45708 6.22723 -0.028143 0.108177 0.038049 9.15866 18.14667 14.39710 0.005758 0.137410 0.047081 2.55229 1.62023 14.39710 -0.005758 -0.137410 0.047081 8.29315 9.73222 6.71291 0.075444 0.014967 0.022107 3.41780 10.03467 6.71291 -0.075444 -0.014967 0.022107 9.51741 19.49098 15.11718 -0.150761 -0.083559 0.099469 2.19354 0.27592 15.11718 0.150761 0.083559 0.099469 8.61400 14.83158 8.95468 0.039997 -0.053381 -0.032498 3.09696 4.93532 8.95468 -0.039997 0.053381 -0.032498 3.19075 4.97241 20.21289 0.094317 -0.041483 -0.023100 8.52020 14.79449 20.21289 -0.094317 0.041483 -0.023100 7.54274 4.95277 16.87966 0.112826 -0.091059 -0.048609 4.16821 14.81413 16.87966 -0.112826 0.091059 -0.048609 4.28364 14.80218 12.02855 -0.046095 0.026174 0.045136 7.42731 4.96472 12.02855 0.046095 -0.026174 0.045136 7.82525 16.11140 8.46886 0.072195 0.018067 -0.021906 3.88570 3.65550 8.46886 -0.072195 -0.018067 -0.021906 4.08488 3.72771 20.65595 0.073719 0.000890 0.036338 7.62607 16.03919 20.65595 -0.073719 -0.000890 0.036338 6.65269 6.21149 16.49492 0.031690 0.021267 -0.117694 5.05826 13.55541 16.49492 -0.031690 -0.021267 -0.117694 5.07305 13.53135 12.58057 0.021491 0.008098 0.009547 6.63790 6.23554 12.58057 -0.021491 -0.008098 0.009547 3.31770 18.13639 12.28018 0.079949 0.082404 0.047377 8.39325 1.63051 12.28018 -0.079949 -0.082404 0.047377 8.57691 1.40535 16.71556 0.028095 -0.063680 -0.025552 3.13404 18.36155 16.71556 -0.028095 0.063680 -0.025552 2.26888 8.30020 20.46862 -0.000648 0.055661 -0.018458 9.44207 11.46670 20.46862 0.000648 -0.055661 -0.018458 9.68888 11.18425 8.66718 0.021166 -0.118054 0.014602 2.02208 8.58265 8.66718 -0.021166 0.118054 0.014602 4.43423 19.05972 12.88805 -0.202543 0.174169 0.159415 7.27672 0.70718 12.88805 0.202543 -0.174169 0.159415 7.07591 1.11937 16.39351 -0.019372 0.068456 -0.065858 4.63505 18.64753 16.39351 0.019372 -0.068456 -0.065858 3.57418 8.99293 20.91556 0.059626 0.029089 0.051166 8.13677 10.77396 20.91556 -0.059626 -0.029089 0.051166 8.19640 11.06355 8.29722 0.132780 -0.064420 -0.019198 3.51455 8.70334 8.29722 -0.132780 0.064420 -0.019198 7.64758 18.78806 8.74111 0.040437 0.082769 0.036255 4.06337 0.97883 8.74111 -0.040437 -0.082769 0.036255 3.87190 1.17066 20.32101 0.090217 0.066934 -0.017997 7.83905 18.59624 20.32101 -0.090217 -0.066934 -0.017997 6.64481 8.84533 16.91006 -0.051498 0.095067 0.011211 5.06614 10.92157 16.91006 0.051498 -0.095067 0.011211 5.10633 11.05819 12.48783 -0.033862 -0.029443 0.001073 6.60462 8.70871 12.48783 0.033862 0.029443 0.001073 9.11374 18.58011 8.25315 -0.132840 0.143896 0.050798 2.59721 1.18679 8.25315 0.132840 -0.143896 0.050798 2.34092 1.03059 20.81975 -0.116532 0.001111 0.039906 9.37003 18.73631 20.81975 0.116532 -0.001111 0.039906 8.12941 8.74853 16.37208 -0.017479 -0.014715 -0.007227 3.58154 11.01837 16.37208 0.017479 0.014715 -0.007227 3.63045 10.75092 12.88617 0.077375 -0.088297 0.056591 8.08050 9.01597 12.88617 -0.077375 0.088297 0.056591 4.77486 15.86490 8.50036 -0.001885 0.039977 -0.047127 6.93609 3.90200 8.50036 0.001885 -0.039977 -0.047127 6.88347 4.09189 20.56190 0.003638 0.042219 0.084728 4.82748 15.67501 20.56190 -0.003638 -0.042219 0.084728 3.78206 5.94871 16.54630 0.030741 -0.002327 0.016799 7.92889 13.81819 16.54630 -0.030741 0.002327 0.016799 7.90136 13.84835 12.52988 0.017305 -0.011150 -0.125594 3.80959 5.91855 12.52988 -0.017305 0.011150 -0.125594 4.66433 16.75339 9.77601 0.042842 0.038429 0.039629 7.04663 3.01351 9.77601 -0.042842 -0.038429 0.039629 7.23275 2.94314 19.54861 0.004778 -0.002627 -0.006144 4.47820 16.82376 19.54861 -0.004778 0.002627 -0.006144 3.60992 6.86225 17.80327 0.062537 0.046776 0.033535 8.10103 12.90465 17.80327 -0.062537 -0.046776 0.033535 8.24027 12.88271 11.34692 -0.003746 0.083893 0.024740 3.47068 6.88419 11.34692 0.003746 -0.083893 0.024740 8.34782 6.00450 6.38897 -0.046984 -0.137203 0.004235 3.36314 13.76240 6.38897 0.046984 0.137203 0.004235 9.43252 15.84242 14.60358 -0.061314 0.005409 0.037536 2.27843 3.92447 14.60358 0.061314 -0.005409 0.037536 9.57481 6.86097 6.94045 -0.014493 0.016373 -0.175921 2.13614 12.90593 6.94045 0.014493 -0.016373 -0.175921 10.77847 16.63816 14.87820 -0.010496 0.036813 -0.050756 0.93249 3.12874 14.87820 0.010496 -0.036813 -0.050756 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000002 -0.055116 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.9197929506 eV energy without entropy= -1369.9197929506 energy(sigma->0) = -1369.91979295 d Force = 0.8892942E-01[ 0.538E-01, 0.124E+00] d Energy = 0.8922336E-01-0.294E-03 d Force = 0.6650424E+02[ 0.669E+02, 0.661E+02] d Ewald = 0.6650378E+02 0.452E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.089223 1 .order -0.088929 -0.124031 -0.053828 (g-gl).g = 0.373E+00 g.g = 0.344E+00 gl.gl = 0.537E+00 g(Force) = 0.344E+00 g(Stress)= 0.000E+00 ortho =-0.907E-02 gamma = 0.69385 trial = 0.36726 opt step = 0.64885 (harmonic = 0.64885) maximal distance =0.05376872 next E = -1369.940135 (d E = -0.10957) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.6127003E-02 (-0.1534854E+01) number of electron 1120.0000068 magnetization augmentation part 69.9547322 magnetization free energy = -0.134802219965E+04 energy without entropy= -0.134802219965E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3068572E-01 (-0.3543264E-01) number of electron 1120.0000068 magnetization augmentation part 69.9607616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0139 1.0139 free energy = -0.134805288536E+04 energy without entropy= -0.134805288536E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.2325845E-02 (-0.8519302E-03) number of electron 1120.0000068 magnetization augmentation part 69.9584281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4562 1.0499 1.8625 free energy = -0.134805055952E+04 energy without entropy= -0.134805055952E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.7140574E-03 (-0.5665632E-03) number of electron 1120.0000068 magnetization augmentation part 69.9563613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3659 2.1379 0.9800 0.9800 free energy = -0.134804984546E+04 energy without entropy= -0.134804984546E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.1134568E-04 (-0.1293151E-03) number of electron 1120.0000068 magnetization augmentation part 69.9570465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3228 2.3643 1.0635 1.0635 0.8001 free energy = -0.134804985680E+04 energy without entropy= -0.134804985680E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.3136866E-04 (-0.2459167E-04) number of electron 1120.0000068 magnetization augmentation part 69.9570465 magnetization free energy = -0.134804988817E+04 energy without entropy= -0.134804988817E+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 -39.8076 2 -39.8076 3 -38.1497 4 -38.1497 5 -39.5207 6 -39.5207 7 -37.7165 8 -37.7165 9 -38.1823 10 -38.1823 11 -36.8405 12 -36.8405 13 -36.6171 14 -36.6171 15 -38.7689 16 -38.7689 17 -41.7514 18 -44.1257 19 -43.7432 20 -41.6390 21 -42.5632 22 -42.5632 23 -40.9448 24 -40.9448 25 -42.3876 26 -42.3876 27 -40.8584 28 -40.8584 29 -40.4910 30 -40.4910 31 -42.8332 32 -42.8332 33 -98.2844 34 -98.2844 35 -97.2702 36 -97.2702 37 -95.8804 38 -95.8804 39 -99.3707 40 -99.3707 41 -98.7739 42 -98.7739 43 -95.8819 44 -95.8819 45 -96.7799 46 -96.7799 47 -98.1900 48 -98.1900 49 -97.4904 50 -97.4904 51 -96.4455 52 -96.4455 53 -96.6327 54 -96.6327 55 -95.8700 56 -95.8700 57 -96.1676 58 -96.1676 59 -95.6493 60 -95.6493 61 -94.0768 62 -94.0768 63 -97.3795 64 -97.3795 65 -78.3040 66 -78.3040 67 -75.6595 68 -75.6595 69 -76.3046 70 -76.3046 71 -77.8664 72 -77.8664 73 -77.8667 74 -77.8667 75 -76.7144 76 -76.7144 77 -75.6634 78 -75.6634 79 -78.8074 80 -78.8074 81 -77.7892 82 -77.7892 83 -76.7561 84 -76.7561 85 -75.5705 86 -75.5705 87 -78.8822 88 -78.8822 89 -77.7829 90 -77.7829 91 -77.1048 92 -77.1048 93 -75.0500 94 -75.0500 95 -79.2835 96 -79.2835 97 -78.7127 98 -78.7127 99 -75.2437 100 -75.2437 101 -76.6284 102 -76.6284 103 -77.7701 104 -77.7701 105 -78.4042 106 -78.4042 107 -75.7878 108 -75.7878 109 -76.4177 110 -76.4177 111 -77.9234 112 -77.9234 113 -77.8890 114 -77.8890 115 -76.8238 116 -76.8238 117 -75.6134 118 -75.6134 119 -78.9145 120 -78.9145 121 -78.0996 122 -78.0996 123 -75.2752 124 -75.2752 125 -76.1102 126 -76.1102 127 -77.4813 128 -77.4813 129 -79.9294 130 -79.9294 131 -77.7494 132 -77.7494 133 -79.7379 134 -79.7379 135 -77.3883 136 -77.3883 137 -79.0203 138 -79.0203 139 -76.8918 140 -76.8918 141 -77.4707 142 -77.4707 143 -78.0267 144 -78.0267 145 -77.6571 146 -77.6571 147 -77.4677 148 -77.4677 149 -75.6640 150 -75.6640 151 -79.1788 152 -79.1788 153 -79.0088 154 -79.0088 155 -76.8691 156 -76.8691 157 -77.5272 158 -77.5272 159 -78.4924 160 -78.4924 161 -78.8416 162 -78.8416 163 -77.1482 164 -77.1482 165 -77.2106 166 -77.2106 167 -78.3077 168 -78.3077 169 -79.1052 170 -79.1052 171 -77.5287 172 -77.5287 173 -42.9619 174 -42.9619 175 -41.3195 176 -41.3195 177 -43.4872 178 -43.4872 179 -41.2003 180 -41.2003 181 -42.4644 182 -42.4644 183 -40.5096 184 -40.5096 185 -43.4323 186 -43.4323 187 -40.9446 188 -40.9446 189 -42.6481 190 -42.6481 191 -39.1542 192 -39.1542 193 -40.9179 194 -40.9179 195 -41.0799 196 -41.0799 197 -42.1876 198 -42.1876 199 -41.1853 200 -41.1853 201 -41.1700 202 -41.1700 203 -41.2152 204 -41.2152 205 -40.9646 206 -40.9646 207 -40.7962 208 -40.7962 209 -38.9350 210 -38.9350 211 -42.6691 212 -42.6691 213 -41.2782 214 -41.2782 215 -40.9705 216 -40.9705 217 -39.1012 218 -39.1012 219 -42.6756 220 -42.6756 221 -42.6913 222 -42.6913 223 -40.9243 224 -40.9243 225 -41.1107 226 -41.1107 227 -42.1577 228 -42.1577 229 -42.3839 230 -42.3839 231 -39.8583 232 -39.8583 233 -41.0365 234 -41.0365 235 -41.9307 236 -41.9307 237 -42.3620 238 -42.3620 239 -41.3285 240 -41.3285 241 -40.8769 242 -40.8769 243 -41.4581 244 -41.4581 245 -42.3053 246 -42.3053 247 -39.9008 248 -39.9008 249 -40.5056 250 -40.5056 251 -41.6529 252 -41.6529 253 -42.7076 254 -42.7076 255 -41.1849 256 -41.1849 257 -42.5036 258 -42.5036 259 -40.7994 260 -40.7994 E-fermi : -1.2597 XC(G=0): -5.0831 alpha+bet : -4.2727 Fermi energy: -1.2597350973 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.5264 2.00000 2 -32.5264 2.00000 3 -32.2491 2.00000 4 -32.2491 2.00000 5 -31.4987 2.00000 6 -31.4987 2.00000 7 -30.9166 2.00000 8 -30.9166 2.00000 9 -30.8636 2.00000 10 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14.47555 -0.101169 -0.015920 0.047497 7.90570 15.45248 9.21935 -0.039788 0.018197 0.063035 3.80525 4.31441 9.21935 0.039788 -0.018197 0.063035 3.85106 4.23976 19.87355 -0.233137 0.327729 -0.129426 7.85989 15.52714 19.87355 0.233137 -0.327729 -0.129426 6.82775 5.54831 17.19688 -0.110676 -0.112292 0.303111 4.88320 14.21858 17.19688 0.110676 0.112292 0.303111 4.93323 14.07033 11.74629 0.092395 -0.127307 0.159558 6.77773 5.69656 11.74629 -0.092395 0.127307 0.159558 3.68653 19.06180 12.24301 -0.032579 -0.101899 0.006623 8.02442 0.70509 12.24301 0.032579 0.101899 0.006623 7.91636 0.67085 16.66214 0.020730 0.028706 0.048540 3.79459 19.09605 16.66214 -0.020730 -0.028706 0.048540 2.73628 9.18122 20.42318 -0.086609 -0.109182 -0.076741 8.97468 10.58568 20.42318 0.086609 0.109182 -0.076741 8.96841 10.51579 8.60016 -0.010040 0.093116 -0.106480 2.74254 9.25111 8.60016 0.010040 -0.093116 -0.106480 8.51441 19.24038 8.68878 -0.020710 -0.133167 -0.145004 3.19655 0.52652 8.68878 0.020710 0.133167 -0.145004 3.10419 0.57563 20.36530 0.291499 0.072894 -0.044949 8.60676 19.19127 20.36530 -0.291499 -0.072894 -0.044949 7.44900 9.37336 16.71606 0.072242 -0.112677 -0.092754 4.26195 10.39354 16.71606 -0.072242 0.112677 -0.092754 4.30733 10.58356 12.19229 -0.028133 -0.018730 -0.023420 7.40362 9.18333 12.19229 0.028133 0.018730 -0.023420 4.98452 15.88175 9.46528 0.056251 -0.064902 0.059253 6.72643 3.88515 9.46528 -0.056251 0.064902 0.059253 6.73098 3.81230 19.65157 0.011128 -0.196051 -0.116022 4.97997 15.95460 19.65157 -0.011128 0.196051 -0.116022 3.91632 5.96907 17.52253 0.008003 0.012177 0.010948 7.79463 13.79783 17.52253 -0.008003 -0.012177 0.010948 7.83994 13.77336 11.53102 0.098445 -0.283176 0.321402 3.87101 5.99354 11.53102 -0.098445 0.283176 0.321402 8.69852 6.92296 6.46189 0.097528 0.053339 0.162834 3.01243 12.84393 6.46189 -0.097528 -0.053339 0.162834 9.91630 16.67769 14.37989 -0.010628 0.053872 -0.025177 1.79466 3.08921 14.37989 0.010628 -0.053872 -0.025177 3.86866 17.97965 6.27466 0.023027 0.156662 0.019661 7.84229 1.78725 6.27466 -0.023027 -0.156662 0.019661 3.01214 8.08363 14.49411 0.097682 0.120448 -0.042236 8.69882 11.68326 14.49411 -0.097682 -0.120448 -0.042236 4.55999 19.36246 6.57529 -0.023945 -0.057576 -0.030224 7.15097 0.40444 6.57529 0.023945 0.057576 -0.030224 3.61505 9.35626 15.16927 0.023065 -0.013040 0.186860 8.09590 10.41063 15.16927 -0.023065 0.013040 0.186860 7.92721 8.31133 6.22544 -0.010139 -0.023697 0.010858 3.78374 11.45556 6.22544 0.010139 0.023697 0.010858 9.16347 18.15176 14.39254 -0.014027 0.165733 0.040517 2.54748 1.61514 14.39254 0.014027 -0.165733 0.040517 8.29157 9.73106 6.71925 0.000736 -0.014371 -0.043047 3.41938 10.03584 6.71925 -0.000736 0.014371 -0.043047 9.50870 19.48270 15.14051 -0.138453 -0.055738 0.067752 2.20226 0.28419 15.14051 0.138453 0.055738 0.067752 8.61832 14.82869 8.95370 0.094288 -0.093572 -0.059397 3.09263 4.93821 8.95370 -0.094288 0.093572 -0.059397 3.19331 4.97558 20.21573 0.141854 -0.105415 -0.048729 8.51764 14.79132 20.21573 -0.141854 0.105415 -0.048729 7.54600 4.95188 16.87633 0.185045 -0.147416 -0.083848 4.16496 14.81502 16.87633 -0.185045 0.147416 -0.083848 4.28638 14.80083 12.02869 -0.005533 -0.013372 0.005716 7.42457 4.96607 12.02869 0.005533 0.013372 0.005716 7.83306 16.11179 8.47068 0.073985 0.023111 -0.042710 3.87790 3.65510 8.47068 -0.073985 -0.023111 -0.042710 4.08731 3.72996 20.65795 0.121395 -0.096118 0.190826 7.62364 16.03694 20.65795 -0.121395 0.096118 0.190826 6.65591 6.20780 16.49491 0.010197 0.113901 -0.222812 5.05505 13.55910 16.49491 -0.010197 -0.113901 -0.222812 5.07342 13.52963 12.58279 0.024712 0.052302 -0.083908 6.63754 6.23727 12.58279 -0.024712 -0.052302 -0.083908 3.32223 18.13462 12.27948 0.093113 0.134934 0.037352 8.38873 1.63227 12.27948 -0.093113 -0.134934 0.037352 8.58004 1.40057 16.71290 0.045272 -0.050967 -0.031827 3.13091 18.36633 16.71290 -0.045272 0.050967 -0.031827 2.27277 8.29882 20.47258 0.016875 0.127372 -0.038712 9.43818 11.46807 20.47258 -0.016875 -0.127372 -0.038712 9.69574 11.17456 8.66532 0.043049 -0.093635 0.010489 2.01521 8.59234 8.66532 -0.043049 0.093635 0.010489 4.42376 19.07169 12.89392 -0.192371 0.190165 0.173787 7.28720 0.69520 12.89392 0.192371 -0.190165 0.173787 7.07668 1.12748 16.39653 -0.037828 0.073915 -0.086017 4.63428 18.63942 16.39653 0.037828 -0.073915 -0.086017 3.57430 8.99300 20.91412 0.190734 0.024661 0.111829 8.13665 10.77390 20.91412 -0.190734 -0.024661 0.111829 8.20116 11.07152 8.29610 0.155513 -0.087939 -0.011929 3.50979 8.69538 8.29610 -0.155513 0.087939 -0.011929 7.64406 18.79556 8.74301 0.041442 0.070056 0.033348 4.06689 0.97134 8.74301 -0.041442 -0.070056 0.033348 3.86879 1.17484 20.32248 -0.020417 -0.027708 -0.014429 7.84216 18.59206 20.32248 0.020417 0.027708 -0.014429 6.64378 8.85045 16.91303 -0.093424 0.067350 0.008978 5.06718 10.91644 16.91303 0.093424 -0.067350 0.008978 5.10576 11.05794 12.49050 0.009832 -0.014028 -0.006134 6.60519 8.70896 12.49050 -0.009832 0.014028 -0.006134 9.10985 18.57689 8.25338 -0.169151 0.172003 0.070436 2.60110 1.19001 8.25338 0.169151 -0.172003 0.070436 2.33931 1.03284 20.81543 -0.251507 0.070755 0.127227 9.37165 18.73405 20.81543 0.251507 -0.070755 0.127227 8.12763 8.74329 16.37555 -0.042453 0.006382 -0.007877 3.58332 11.02361 16.37555 0.042453 -0.006382 -0.007877 3.63510 10.74487 12.88717 0.024703 -0.089186 0.097480 8.07585 9.02203 12.88717 -0.024703 0.089186 0.097480 4.77239 15.86841 8.50069 -0.007385 0.043851 -0.064328 6.93856 3.89849 8.50069 0.007385 -0.043851 -0.064328 6.88456 4.09495 20.56365 0.011447 0.059810 0.143624 4.82639 15.67194 20.56365 -0.011447 -0.059810 0.143624 3.78215 5.94872 16.54778 0.037162 -0.003986 0.042256 7.92881 13.81817 16.54778 -0.037162 0.003986 0.042256 7.90240 13.84536 12.53424 -0.002926 0.007823 -0.263175 3.80856 5.92154 12.53424 0.002926 -0.007823 -0.263175 4.66772 16.75460 9.77827 0.030140 0.068282 0.044695 7.04323 3.01230 9.77827 -0.030140 -0.068282 0.044695 7.23004 2.94146 19.55263 -0.020774 0.053732 0.005128 4.48091 16.82544 19.55263 0.020774 -0.053732 0.005128 3.61450 6.86280 17.80549 0.075929 0.013280 0.029774 8.09645 12.90410 17.80549 -0.075929 -0.013280 0.029774 8.24141 12.88174 11.34735 -0.063900 0.213796 0.031568 3.46954 6.88516 11.34735 0.063900 -0.213796 0.031568 8.34619 6.00620 6.38707 -0.058654 -0.143712 0.002444 3.36477 13.76070 6.38707 0.058654 0.143712 0.002444 9.43120 15.84682 14.60601 -0.084752 -0.033091 0.042416 2.27975 3.92007 14.60601 0.084752 0.033091 0.042416 9.56932 6.86707 6.94347 -0.115583 0.021304 -0.240892 2.14164 12.89983 6.94347 0.115583 -0.021304 -0.240892 10.77617 16.64032 14.88506 -0.001940 0.034484 -0.058970 0.93478 3.12657 14.88506 0.001940 -0.034484 -0.058970 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000002 -0.169231 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1369.9406027444 eV energy without entropy= -1369.9406027444 energy(sigma->0) = -1369.94060274 d Force = 0.2072037E-01[ 0.169E-03, 0.413E-01] d Energy = 0.2080979E-01-0.894E-04 d Force = 0.5155255E+02[ 0.518E+02, 0.513E+02] d Ewald = 0.5155259E+02-0.335E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6412677E-01 (-0.2052647E+01) number of electron 1120.0000047 magnetization augmentation part 69.9737651 magnetization free energy = -0.134811398357E+04 energy without entropy= -0.134811398357E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4110736E-01 (-0.4652929E-01) number of electron 1120.0000047 magnetization augmentation part 69.9692073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9675 0.9675 free energy = -0.134815509093E+04 energy without entropy= -0.134815509093E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2859688E-02 (-0.1159841E-02) number of electron 1120.0000047 magnetization augmentation part 69.9723924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4455 1.0078 1.8832 free energy = -0.134815223124E+04 energy without entropy= -0.134815223124E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.5326036E-03 (-0.1010445E-02) number of electron 1120.0000047 magnetization augmentation part 69.9755692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 2.0939 0.9233 0.9233 free energy = -0.134815169864E+04 energy without entropy= -0.134815169864E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.8549917E-04 (-0.1915581E-03) number of electron 1120.0000047 magnetization augmentation part 69.9740643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3104 2.3287 0.8694 1.0217 1.0217 free energy = -0.134815161314E+04 energy without entropy= -0.134815161314E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1386518E-04 (-0.5462538E-04) number of electron 1120.0000047 magnetization augmentation part 69.9740643 magnetization free energy = -0.134815162700E+04 energy without entropy= -0.134815162700E+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 -39.7949 2 -39.7949 3 -38.1521 4 -38.1521 5 -39.5136 6 -39.5136 7 -37.7136 8 -37.7136 9 -38.1688 10 -38.1688 11 -36.8582 12 -36.8582 13 -36.6362 14 -36.6362 15 -38.7541 16 -38.7541 17 -41.7799 18 -44.1099 19 -43.7497 20 -41.6343 21 -42.5544 22 -42.5544 23 -40.9635 24 -40.9635 25 -42.3699 26 -42.3699 27 -40.8816 28 -40.8816 29 -40.4961 30 -40.4961 31 -42.8157 32 -42.8157 33 -98.2740 34 -98.2740 35 -97.2928 36 -97.2928 37 -95.9000 38 -95.9000 39 -99.3398 40 -99.3398 41 -98.7439 42 -98.7439 43 -95.8947 44 -95.8947 45 -96.7865 46 -96.7865 47 -98.1752 48 -98.1752 49 -97.4813 50 -97.4813 51 -96.4343 52 -96.4343 53 -96.6230 54 -96.6230 55 -95.8615 56 -95.8615 57 -96.1625 58 -96.1625 59 -95.6609 60 -95.6609 61 -94.0933 62 -94.0933 63 -97.3525 64 -97.3525 65 -78.2528 66 -78.2528 67 -75.6737 68 -75.6737 69 -76.3112 70 -76.3112 71 -77.8473 72 -77.8473 73 -77.8679 74 -77.8679 75 -76.7257 76 -76.7257 77 -75.6707 78 -75.6707 79 -78.7817 80 -78.7817 81 -77.7749 82 -77.7749 83 -76.7819 84 -76.7819 85 -75.5746 86 -75.5746 87 -78.8466 88 -78.8466 89 -77.7625 90 -77.7625 91 -77.1273 92 -77.1273 93 -75.1040 94 -75.1040 95 -79.2381 96 -79.2381 97 -78.7043 98 -78.7043 99 -75.2775 100 -75.2775 101 -76.6270 102 -76.6270 103 -77.7443 104 -77.7443 105 -78.3617 106 -78.3617 107 -75.7946 108 -75.7946 109 -76.4253 110 -76.4253 111 -77.9000 112 -77.9000 113 -77.8795 114 -77.8795 115 -76.8635 116 -76.8635 117 -75.6313 118 -75.6313 119 -78.9054 120 -78.9054 121 -78.0919 122 -78.0919 123 -75.2889 124 -75.2889 125 -76.1282 126 -76.1282 127 -77.4903 128 -77.4903 129 -79.9269 130 -79.9269 131 -77.7392 132 -77.7392 133 -79.6909 134 -79.6909 135 -77.4035 136 -77.4035 137 -79.0022 138 -79.0022 139 -76.9084 140 -76.9084 141 -77.4658 142 -77.4658 143 -78.0000 144 -78.0000 145 -77.6482 146 -77.6482 147 -77.5086 148 -77.5086 149 -75.6958 150 -75.6958 151 -79.1692 152 -79.1692 153 -79.0070 154 -79.0070 155 -76.8735 156 -76.8735 157 -77.5396 158 -77.5396 159 -78.4805 160 -78.4805 161 -78.8232 162 -78.8232 163 -77.1720 164 -77.1720 165 -77.2192 166 -77.2192 167 -78.2910 168 -78.2910 169 -79.1014 170 -79.1014 171 -77.5237 172 -77.5237 173 -42.9906 174 -42.9906 175 -41.3220 176 -41.3220 177 -43.4957 178 -43.4957 179 -41.1545 180 -41.1545 181 -42.3872 182 -42.3872 183 -40.5315 184 -40.5315 185 -43.3810 186 -43.3810 187 -40.9447 188 -40.9447 189 -42.6189 190 -42.6189 191 -39.1923 192 -39.1923 193 -40.8933 194 -40.8933 195 -41.0228 196 -41.0228 197 -42.1686 198 -42.1686 199 -41.1611 200 -41.1611 201 -41.1277 202 -41.1277 203 -41.1989 204 -41.1989 205 -40.9740 206 -40.9740 207 -40.8462 208 -40.8462 209 -38.9730 210 -38.9730 211 -42.6827 212 -42.6827 213 -41.2608 214 -41.2608 215 -40.9953 216 -40.9953 217 -39.1303 218 -39.1303 219 -42.6774 220 -42.6774 221 -42.7131 222 -42.7131 223 -40.9392 224 -40.9392 225 -41.1281 226 -41.1281 227 -42.1488 228 -42.1488 229 -42.4197 230 -42.4197 231 -39.8556 232 -39.8556 233 -41.0633 234 -41.0633 235 -41.9254 236 -41.9254 237 -42.3328 238 -42.3328 239 -41.3174 240 -41.3174 241 -40.8793 242 -40.8793 243 -41.4656 244 -41.4656 245 -42.2752 246 -42.2752 247 -39.9329 248 -39.9329 249 -40.5056 250 -40.5056 251 -41.6583 252 -41.6583 253 -42.6683 254 -42.6683 255 -41.1796 256 -41.1796 257 -42.5097 258 -42.5097 259 -40.7952 260 -40.7952 E-fermi : -1.2486 XC(G=0): -5.0803 alpha+bet : -4.2727 Fermi energy: -1.2485737967 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.5134 2.00000 2 -32.5134 2.00000 3 -32.2418 2.00000 4 -32.2418 2.00000 5 -31.4838 2.00000 6 -31.4838 2.00000 7 -30.9030 2.00000 8 -30.9030 2.00000 9 -30.8659 2.00000 10 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0.64687 14.47568 -0.035236 -0.016648 0.055084 7.91174 15.44888 9.21760 -0.029574 0.002958 0.074491 3.79922 4.31801 9.21760 0.029574 -0.002958 0.074491 3.85229 4.24277 19.87637 -0.128312 0.176336 -0.033015 7.85866 15.52413 19.87637 0.128312 -0.176336 -0.033015 6.83059 5.54267 17.19566 -0.067933 -0.067458 0.187293 4.88036 14.22423 17.19566 0.067933 0.067458 0.187293 4.93883 14.06600 11.74578 -0.001520 -0.020470 0.186649 6.77212 5.70089 11.74578 0.001520 0.020470 0.186649 3.68412 19.06298 12.23925 -0.001901 -0.067653 0.056061 8.02683 0.70392 12.23925 0.001901 0.067653 0.056061 7.91435 0.67170 16.65927 -0.028506 0.017776 0.060625 3.79660 19.09520 16.65927 0.028506 -0.017776 0.060625 2.73819 9.18145 20.42247 -0.043335 -0.116419 -0.017623 8.97276 10.58545 20.42247 0.043335 0.116419 -0.017623 8.96940 10.51524 8.59226 -0.005726 -0.026176 -0.039990 2.74155 9.25166 8.59226 0.005726 0.026176 -0.039990 8.51379 19.23971 8.68826 -0.041123 0.039260 -0.065775 3.19716 0.52719 8.68826 0.041123 -0.039260 -0.065775 3.10278 0.57809 20.36644 0.212903 0.073131 -0.028283 8.60817 19.18881 20.36644 -0.212903 -0.073131 -0.028283 7.45001 9.37211 16.71424 0.055769 -0.046597 -0.048037 4.26094 10.39479 16.71424 -0.055769 0.046597 -0.048037 4.30770 10.58649 12.18867 -0.000843 -0.016860 -0.032357 7.40325 9.18040 12.18867 0.000843 0.016860 -0.032357 4.98639 15.88349 9.46492 0.036908 -0.038381 0.018575 6.72456 3.88340 9.46492 -0.036908 0.038381 0.018575 6.72855 3.81041 19.65505 0.015241 -0.124595 0.018332 4.98240 15.95648 19.65505 -0.015241 0.124595 0.018332 3.91961 5.96844 17.52481 -0.003708 0.034483 -0.012823 7.79135 13.79846 17.52481 0.003708 -0.034483 -0.012823 7.84002 13.77208 11.53523 0.065332 -0.242851 0.210982 3.87093 5.99481 11.53523 -0.065332 0.242851 0.210982 8.69112 6.92771 6.46399 0.012361 -0.054854 0.131032 3.01983 12.83919 6.46399 -0.012361 0.054854 0.131032 9.91668 16.68029 14.38171 -0.023924 0.049433 -0.016727 1.79427 3.08661 14.38171 0.023924 -0.049433 -0.016727 3.86456 17.98475 6.26760 0.054110 0.053279 0.023793 7.84639 1.78215 6.26760 -0.054110 -0.053279 0.023793 3.01760 8.09065 14.48807 0.093045 0.093463 -0.044674 8.69336 11.67624 14.48807 -0.093045 -0.093463 -0.044674 4.55670 19.36323 6.57711 0.033958 -0.042968 -0.015993 7.15425 0.40367 6.57711 -0.033958 0.042968 -0.015993 3.60293 9.35297 15.19691 -0.008137 -0.019756 0.117038 8.10803 10.41393 15.19691 0.008137 0.019756 0.117038 7.92515 8.31273 6.22356 -0.044409 0.097922 -0.013837 3.78580 11.45417 6.22356 0.044409 -0.097922 -0.013837 9.16872 18.15966 14.38793 -0.012879 0.122843 0.024767 2.54223 1.60724 14.38793 0.012879 -0.122843 0.024767 8.28981 9.72955 6.72584 0.010903 0.008111 -0.047135 3.42115 10.03735 6.72584 -0.010903 -0.008111 -0.047135 9.49707 19.47264 15.16773 -0.097813 -0.011673 0.057640 2.21389 0.29425 15.16773 0.097813 0.011673 0.057640 8.62442 14.82420 8.95182 0.077475 -0.076750 -0.060288 3.08653 4.94269 8.95182 -0.077475 0.076750 -0.060288 3.19804 4.97779 20.21830 0.096894 -0.066385 -0.029059 8.51292 14.78911 20.21830 -0.096894 0.066385 -0.029059 7.55207 4.94896 16.87148 0.131414 -0.115811 -0.047673 4.15888 14.81794 16.87148 -0.131414 0.115811 -0.047673 4.28940 14.79913 12.02892 0.062704 -0.085827 -0.040677 7.42156 4.96776 12.02892 -0.062704 0.085827 -0.040677 7.84283 16.11254 8.47217 0.071687 0.009693 -0.041093 3.86812 3.65436 8.47217 -0.071687 -0.009693 -0.041093 4.09162 3.73125 20.66269 0.077725 -0.005456 0.056208 7.61933 16.03565 20.66269 -0.077725 0.005456 0.056208 6.65966 6.20512 16.49200 0.020670 0.035711 -0.130047 5.05129 13.56178 16.49200 -0.020670 -0.035711 -0.130047 5.07415 13.52836 12.58421 0.047173 0.028352 -0.074306 6.63680 6.23854 12.58421 -0.047173 -0.028352 -0.074306 3.32854 18.13438 12.27917 0.061358 0.081915 0.031079 8.38241 1.63251 12.27917 -0.061358 -0.081915 0.031079 8.58416 1.39451 16.70949 0.075915 -0.022657 -0.034825 3.12679 18.37239 16.70949 -0.075915 0.022657 -0.034825 2.27739 8.29892 20.47655 -0.018268 0.096676 -0.054476 9.43357 11.46797 20.47655 0.018268 -0.096676 -0.054476 9.70404 11.16242 8.66336 0.087971 -0.041434 0.006811 2.00691 8.60448 8.66336 -0.087971 0.041434 0.006811 4.40944 19.08767 12.90279 -0.192555 0.205475 0.181793 7.30151 0.67923 12.90279 0.192555 -0.205475 0.181793 7.07706 1.13759 16.39881 -0.010847 0.054218 -0.086352 4.63390 18.62931 16.39881 0.010847 -0.054218 -0.086352 3.57691 8.99339 20.91394 0.160132 0.050574 0.086755 8.13404 10.77351 20.91394 -0.160132 -0.050574 0.086755 8.20856 11.07936 8.29467 0.095595 -0.039835 -0.039366 3.50240 8.68754 8.29467 -0.095595 0.039835 -0.039366 7.64063 18.80493 8.74559 -0.018429 0.014331 0.025128 4.07032 0.96197 8.74559 0.018429 -0.014331 0.025128 3.86502 1.17919 20.32395 0.007195 -0.008688 -0.019115 7.84593 18.58771 20.32395 -0.007195 0.008688 -0.019115 6.64139 8.85711 16.91649 -0.098757 0.048742 0.000198 5.06956 10.90979 16.91649 0.098757 -0.048742 0.000198 5.10525 11.05748 12.49342 0.038932 -0.008324 -0.023659 6.60570 8.70942 12.49342 -0.038932 0.008324 -0.023659 9.10325 18.57548 8.25455 -0.097476 0.063085 0.005877 2.60770 1.19142 8.25455 0.097476 -0.063085 0.005877 2.33422 1.03630 20.81221 -0.207536 0.044913 0.106857 9.37673 18.73059 20.81221 0.207536 -0.044913 0.106857 8.12507 8.73746 16.37935 -0.015324 -0.038363 -0.033480 3.58588 11.02944 16.37935 0.015324 0.038363 -0.033480 3.64067 10.73688 12.88957 -0.021993 -0.096427 0.121570 8.07028 9.03002 12.88957 0.021993 0.096427 0.121570 4.76951 15.87294 8.50024 0.004608 0.042513 -0.019556 6.94145 3.89396 8.50024 -0.004608 -0.042513 -0.019556 6.88593 4.09919 20.56748 -0.007110 0.012414 0.008679 4.82502 15.66771 20.56748 0.007110 -0.012414 0.008679 3.78272 5.94869 16.54999 0.041977 -0.002597 0.055325 7.92823 13.81821 16.54999 -0.041977 0.002597 0.055325 7.90352 13.84209 12.53575 -0.004429 0.023887 -0.170556 3.80743 5.92481 12.53575 0.004429 -0.023887 -0.170556 4.67195 16.75685 9.78139 0.039736 0.038579 0.031052 7.03901 3.01005 9.78139 -0.039736 -0.038579 0.031052 7.22670 2.94025 19.55723 0.004207 0.022681 0.004982 4.48425 16.82664 19.55723 -0.004207 -0.022681 0.004982 3.62066 6.86359 17.80838 0.086899 -0.007793 0.024776 8.09029 12.90331 17.80838 -0.086899 0.007793 0.024776 8.24186 12.88342 11.34826 -0.042248 0.151349 0.017565 3.46909 6.88348 11.34826 0.042248 -0.151349 0.017565 8.34359 6.00625 6.38496 -0.019050 -0.026203 0.013375 3.36737 13.76065 6.38496 0.019050 0.026203 0.013375 9.42862 15.85136 14.60931 -0.078972 -0.026100 0.030832 2.28233 3.91554 14.60931 0.078972 0.026100 0.030832 9.56162 6.87423 6.94375 -0.072023 0.016642 -0.220165 2.14933 12.89267 6.94375 0.072023 -0.016642 -0.220165 10.77356 16.64321 14.89203 0.004576 0.030054 -0.069736 0.93740 3.12368 14.89203 -0.004576 -0.030054 -0.069736 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000001 -0.052286 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.0379006585 eV energy without entropy= -1370.0379006585 energy(sigma->0) = -1370.03790066 d Force = 0.9612700E-01[ 0.747E-01, 0.118E+00] d Energy = 0.9729791E-01-0.117E-02 d Force = 0.1648667E+02[ 0.168E+02, 0.161E+02] d Ewald = 0.1648652E+02 0.148E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.097298 1 .order -0.096127 -0.117526 -0.074728 (g-gl).g = 0.406E+00 g.g = 0.436E+00 gl.gl = 0.344E+00 g(Force) = 0.436E+00 g(Stress)= 0.000E+00 ortho = 0.599E-03 gamma = 1.18097 trial = 0.26907 opt step = 0.61126 (harmonic = 0.73887) maximal distance =0.06280524 next E = -1370.087827 (d E = -0.14722) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5556396E-02 (-0.3313758E+01) number of electron 1120.0000016 magnetization augmentation part 69.9910618 magnetization free energy = -0.134815716953E+04 energy without entropy= -0.134815716953E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.6654041E-01 (-0.7518237E-01) number of electron 1120.0000016 magnetization augmentation part 69.9861731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9716 0.9716 free energy = -0.134822370994E+04 energy without entropy= -0.134822370994E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4765973E-02 (-0.1851532E-02) number of electron 1120.0000016 magnetization augmentation part 69.9895368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4415 1.0105 1.8724 free energy = -0.134821894397E+04 energy without entropy= -0.134821894397E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.9548431E-03 (-0.1586235E-02) number of electron 1120.0000016 magnetization augmentation part 69.9931169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3215 2.0950 0.9347 0.9347 free energy = -0.134821798913E+04 energy without entropy= -0.134821798913E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1438290E-03 (-0.2961383E-03) number of electron 1120.0000016 magnetization augmentation part 69.9913567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3146 2.3286 0.8755 1.0271 1.0271 free energy = -0.134821784530E+04 energy without entropy= -0.134821784530E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.8490446E-05 (-0.8014634E-04) number of electron 1120.0000016 magnetization augmentation part 69.9913567 magnetization free energy = -0.134821785379E+04 energy without entropy= -0.134821785379E+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 -39.7804 2 -39.7804 3 -38.1531 4 -38.1531 5 -39.5068 6 -39.5068 7 -37.7069 8 -37.7069 9 -38.1520 10 -38.1520 11 -36.8758 12 -36.8758 13 -36.6547 14 -36.6547 15 -38.7362 16 -38.7362 17 -41.8137 18 -44.0903 19 -43.7595 20 -41.6224 21 -42.5447 22 -42.5447 23 -40.9840 24 -40.9840 25 -42.3482 26 -42.3482 27 -40.9057 28 -40.9057 29 -40.4961 30 -40.4961 31 -42.7912 32 -42.7912 33 -98.2616 34 -98.2616 35 -97.3176 36 -97.3176 37 -95.9222 38 -95.9222 39 -99.3007 40 -99.3007 41 -98.7080 42 -98.7080 43 -95.9087 44 -95.9087 45 -96.7887 46 -96.7887 47 -98.1547 48 -98.1547 49 -97.4717 50 -97.4717 51 -96.4175 52 -96.4175 53 -96.6126 54 -96.6126 55 -95.8479 56 -95.8479 57 -96.1559 58 -96.1559 59 -95.6720 60 -95.6720 61 -94.1105 62 -94.1105 63 -97.3196 64 -97.3196 65 -78.1898 66 -78.1898 67 -75.6879 68 -75.6879 69 -76.3136 70 -76.3136 71 -77.8214 72 -77.8214 73 -77.8706 74 -77.8706 75 -76.7358 76 -76.7358 77 -75.6760 78 -75.6760 79 -78.7485 80 -78.7485 81 -77.7574 82 -77.7574 83 -76.8109 84 -76.8109 85 -75.5749 86 -75.5749 87 -78.8010 88 -78.8010 89 -77.7376 90 -77.7376 91 -77.1526 92 -77.1526 93 -75.1729 94 -75.1729 95 -79.1802 96 -79.1802 97 -78.6952 98 -78.6952 99 -75.3190 100 -75.3190 101 -76.6195 102 -76.6195 103 -77.7095 104 -77.7095 105 -78.3090 106 -78.3090 107 -75.8002 108 -75.8002 109 -76.4286 110 -76.4286 111 -77.8679 112 -77.8679 113 -77.8678 114 -77.8678 115 -76.9095 116 -76.9095 117 -75.6514 118 -75.6514 119 -78.8937 120 -78.8937 121 -78.0838 122 -78.0838 123 -75.3023 124 -75.3023 125 -76.1438 126 -76.1438 127 -77.5006 128 -77.5006 129 -79.9258 130 -79.9258 131 -77.7182 132 -77.7182 133 -79.6317 134 -79.6317 135 -77.4180 136 -77.4180 137 -78.9803 138 -78.9803 139 -76.9257 140 -76.9257 141 -77.4548 142 -77.4548 143 -77.9655 144 -77.9655 145 -77.6355 146 -77.6355 147 -77.5559 148 -77.5559 149 -75.7325 150 -75.7325 151 -79.1557 152 -79.1557 153 -79.0065 154 -79.0065 155 -76.8754 156 -76.8754 157 -77.5489 158 -77.5489 159 -78.4626 160 -78.4626 161 -78.8009 162 -78.8009 163 -77.1988 164 -77.1988 165 -77.2252 166 -77.2252 167 -78.2697 168 -78.2697 169 -79.0985 170 -79.0985 171 -77.5145 172 -77.5145 173 -43.0304 174 -43.0304 175 -41.3155 176 -41.3155 177 -43.5074 178 -43.5074 179 -41.0781 180 -41.0781 181 -42.2910 182 -42.2910 183 -40.5555 184 -40.5555 185 -43.3116 186 -43.3116 187 -40.9193 188 -40.9193 189 -42.5833 190 -42.5833 191 -39.2388 192 -39.2388 193 -40.8572 194 -40.8572 195 -40.9513 196 -40.9513 197 -42.1458 198 -42.1458 199 -41.1278 200 -41.1278 201 -41.0703 202 -41.0703 203 -41.1777 204 -41.1777 205 -40.9848 206 -40.9848 207 -40.9035 208 -40.9035 209 -39.0174 210 -39.0174 211 -42.6955 212 -42.6955 213 -41.2285 214 -41.2285 215 -41.0192 216 -41.0192 217 -39.1636 218 -39.1636 219 -42.6766 220 -42.6766 221 -42.7412 222 -42.7412 223 -40.9547 224 -40.9547 225 -41.1416 226 -41.1416 227 -42.1340 228 -42.1340 229 -42.4683 230 -42.4683 231 -39.8472 232 -39.8472 233 -41.0893 234 -41.0893 235 -41.9132 236 -41.9132 237 -42.2972 238 -42.2972 239 -41.2999 240 -41.2999 241 -40.8777 242 -40.8777 243 -41.4759 244 -41.4759 245 -42.2382 246 -42.2382 247 -39.9709 248 -39.9709 249 -40.5001 250 -40.5001 251 -41.6653 252 -41.6653 253 -42.6202 254 -42.6202 255 -41.1698 256 -41.1698 257 -42.5199 258 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3.72273 18.97548 6.23481 0.028080 0.082075 -0.066086 7.98822 0.79141 6.23481 -0.028080 -0.082075 -0.066086 3.00677 9.08373 14.47653 0.018442 -0.001485 0.148732 8.70418 10.68317 14.47653 -0.018442 0.001485 0.148732 7.60489 9.29003 6.17231 0.206845 -0.238121 0.225295 4.10606 10.47686 6.17231 -0.206845 0.238121 0.225295 8.89535 19.12926 14.47584 0.023010 0.057488 0.140577 2.81560 0.63764 14.47584 -0.023010 -0.057488 0.140577 7.91941 15.44431 9.21538 -0.020625 -0.009958 0.073718 3.79154 4.32259 9.21538 0.020625 0.009958 0.073718 3.85385 4.24659 19.87995 0.000832 -0.014545 0.080301 7.85710 15.52030 19.87995 -0.000832 0.014545 0.080301 6.83421 5.53548 17.19411 -0.019175 0.011241 0.045763 4.87674 14.23141 17.19411 0.019175 -0.011241 0.045763 4.94595 14.06050 11.74513 -0.147036 0.111201 0.223370 6.76500 5.70640 11.74513 0.147036 -0.111201 0.223370 3.68105 19.06446 12.23448 0.041555 -0.025402 0.097881 8.02990 0.70243 12.23448 -0.041555 0.025402 0.097881 7.91180 0.67279 16.65563 -0.102323 0.014485 0.068865 3.79915 19.09411 16.65563 0.102323 -0.014485 0.068865 2.74063 9.18174 20.42157 0.019523 -0.121761 0.056635 8.97032 10.58515 20.42157 -0.019523 0.121761 0.056635 8.97066 10.51454 8.58220 0.003505 -0.151264 0.026711 2.74029 9.25236 8.58220 -0.003505 0.151264 0.026711 8.51301 19.23886 8.68759 -0.064200 0.261736 0.045932 3.19794 0.52803 8.68759 0.064200 -0.261736 0.045932 3.10097 0.58121 20.36789 0.108283 0.080080 -0.016361 8.60998 19.18568 20.36789 -0.108283 -0.080080 -0.016361 7.45131 9.37052 16.71193 0.024458 0.026468 0.004239 4.25965 10.39638 16.71193 -0.024458 -0.026468 0.004239 4.30817 10.59022 12.18407 0.024925 -0.008888 -0.028769 7.40278 9.17668 12.18407 -0.024925 0.008888 -0.028769 4.98877 15.88571 9.46448 0.006665 -0.007502 -0.024154 6.72218 3.88118 9.46448 -0.006665 0.007502 -0.024154 6.72545 3.80801 19.65947 0.015400 -0.026277 0.202903 4.98550 15.95889 19.65947 -0.015400 0.026277 0.202903 3.92379 5.96764 17.52771 -0.030036 0.049215 -0.039082 7.78716 13.79926 17.52771 0.030036 -0.049215 -0.039082 7.84013 13.77047 11.54058 0.036202 -0.167992 0.046375 3.87083 5.99643 11.54058 -0.036202 0.167992 0.046375 8.68172 6.93374 6.46668 -0.106976 -0.212616 0.077040 3.02923 12.83315 6.46668 0.106976 0.212616 0.077040 9.91717 16.68359 14.38402 -0.044896 0.057234 -0.000483 1.79378 3.08330 14.38402 0.044896 -0.057234 -0.000483 3.85935 17.99122 6.25863 0.092424 -0.080250 0.028817 7.85161 1.77567 6.25863 -0.092424 0.080250 0.028817 3.02454 8.09958 14.48038 0.089966 0.074542 -0.045758 8.68641 11.66731 14.48038 -0.089966 -0.074542 -0.045758 4.55252 19.36420 6.57943 0.103300 -0.026866 0.002123 7.15843 0.40270 6.57943 -0.103300 0.026866 0.002123 3.58751 9.34878 15.23207 -0.068206 -0.041019 -0.010472 8.12345 10.41811 15.23207 0.068206 0.041019 -0.010472 7.92253 8.31451 6.22117 -0.085176 0.250514 -0.048112 3.78842 11.45239 6.22117 0.085176 -0.250514 -0.048112 9.17540 18.16970 14.38206 -0.010082 0.071003 0.005371 2.53556 1.59720 14.38206 0.010082 -0.071003 0.005371 8.28756 9.72764 6.73422 0.009745 0.029110 -0.063008 3.42339 10.03926 6.73422 -0.009745 -0.029110 -0.063008 9.48227 19.45985 15.20233 -0.093429 0.015370 -0.017333 2.22868 0.30704 15.20233 0.093429 -0.015370 -0.017333 8.63218 14.81850 8.94944 0.057158 -0.057157 -0.061981 3.07877 4.94839 8.94944 -0.057158 0.057157 -0.061981 3.20405 4.98059 20.22156 0.038566 -0.014899 -0.002622 8.50691 14.78631 20.22156 -0.038566 0.014899 -0.002622 7.55980 4.94524 16.86532 0.062370 -0.076527 -0.000619 4.15115 14.82165 16.86532 -0.062370 0.076527 -0.000619 4.29323 14.79698 12.02922 0.145753 -0.174273 -0.097518 7.41772 4.96992 12.02922 -0.145753 0.174273 -0.097518 7.85525 16.11349 8.47408 0.068090 -0.008194 -0.037874 3.85570 3.65341 8.47408 -0.068090 0.008194 -0.037874 4.09710 3.73288 20.66872 0.022123 0.106327 -0.109756 7.61385 16.03401 20.66872 -0.022123 -0.106327 -0.109756 6.66444 6.20170 16.48830 0.033134 -0.061646 -0.014823 5.04651 13.56519 16.48830 -0.033134 0.061646 -0.014823 5.07508 13.52674 12.58601 0.075375 -0.001525 -0.061924 6.63587 6.24015 12.58601 -0.075375 0.001525 -0.061924 3.33658 18.13408 12.27878 0.024886 0.017521 0.024756 8.37437 1.63282 12.27878 -0.024886 -0.017521 0.024756 8.58940 1.38680 16.70516 0.111371 0.007695 -0.038952 3.12156 18.38010 16.70516 -0.111371 -0.007695 -0.038952 2.28325 8.29905 20.48159 -0.062890 0.058692 -0.074592 9.42770 11.46784 20.48159 0.062890 -0.058692 -0.074592 9.71460 11.14697 8.66087 0.137366 0.016182 0.003399 1.99635 8.61992 8.66087 -0.137366 -0.016182 0.003399 4.39124 19.10799 12.91408 -0.215277 0.221316 0.171781 7.31971 0.65890 12.91408 0.215277 -0.221316 0.171781 7.07754 1.15045 16.40172 0.030412 0.023228 -0.085543 4.63341 18.61645 16.40172 -0.030412 -0.023228 -0.085543 3.58023 8.99389 20.91372 0.121065 0.083471 0.055623 8.13073 10.77301 20.91372 -0.121065 -0.083471 0.055623 8.21796 11.08934 8.29286 0.025482 0.019056 -0.070250 3.49300 8.67756 8.29286 -0.025482 -0.019056 -0.070250 7.63626 18.81685 8.74887 -0.089846 -0.052650 0.014732 4.07469 0.95005 8.74887 0.089846 0.052650 0.014732 3.86022 1.18473 20.32582 0.041015 0.015451 -0.025023 7.85073 18.58217 20.32582 -0.041015 -0.015451 -0.025023 6.63836 8.86557 16.92090 -0.099938 0.029391 -0.012032 5.07259 10.90133 16.92090 0.099938 -0.029391 -0.012032 5.10460 11.05690 12.49714 0.073797 -0.001906 -0.047409 6.60636 8.71000 12.49714 -0.073797 0.001906 -0.047409 9.09487 18.57370 8.25604 -0.005180 -0.080482 -0.078857 2.61608 1.19320 8.25604 0.005180 0.080482 -0.078857 2.32775 1.04070 20.80811 -0.150049 0.010538 0.081026 9.38320 18.72619 20.80811 0.150049 -0.010538 0.081026 8.12181 8.73004 16.38419 0.016097 -0.093399 -0.064253 3.58914 11.03686 16.38419 -0.016097 0.093399 -0.064253 3.64776 10.72672 12.89262 -0.075123 -0.108248 0.145122 8.06319 9.04018 12.89262 0.075123 0.108248 0.145122 4.76584 15.87870 8.49966 0.021024 0.040688 0.038557 6.94511 3.88820 8.49966 -0.021024 -0.040688 0.038557 6.88768 4.10457 20.57235 -0.032206 -0.049846 -0.160579 4.82327 15.66232 20.57235 0.032206 0.049846 -0.160579 3.78345 5.94864 16.55281 0.048719 -0.000729 0.074387 7.92750 13.81826 16.55281 -0.048719 0.000729 0.074387 7.90496 13.83793 12.53767 -0.005359 0.044037 -0.048950 3.80599 5.92897 12.53767 0.005359 -0.044037 -0.048950 4.67732 16.75972 9.78537 0.052337 0.000160 0.012693 7.03363 3.00718 9.78537 -0.052337 -0.000160 0.012693 7.22247 2.93873 19.56308 0.035932 -0.017706 0.004718 4.48849 16.82817 19.56308 -0.035932 0.017706 0.004718 3.62849 6.86460 17.81205 0.100505 -0.034419 0.018158 8.08246 12.90230 17.81205 -0.100505 0.034419 0.018158 8.24244 12.88556 11.34941 -0.014043 0.071381 -0.000496 3.46851 6.88133 11.34941 0.014043 -0.071381 -0.000496 8.34028 6.00632 6.38228 0.029294 0.123577 0.029093 3.37067 13.76058 6.38228 -0.029294 -0.123577 0.029093 9.42533 15.85713 14.61349 -0.071449 -0.016959 0.016254 2.28562 3.90977 14.61349 0.071449 0.016959 0.016254 9.55183 6.88333 6.94411 -0.016448 0.012010 -0.193777 2.15912 12.88356 6.94411 0.016448 -0.012010 -0.193777 10.77023 16.64689 14.90090 0.012182 0.025055 -0.083414 0.94072 3.12001 14.90090 -0.012182 -0.025055 -0.083414 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000000 0.048439 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.0988734829 eV energy without entropy= -1370.0988734829 energy(sigma->0) = -1370.09887348 d Force = 0.6010164E-01[ 0.252E-01, 0.950E-01] d Energy = 0.6097282E-01-0.871E-03 d Force = 0.2199446E+02[ 0.226E+02, 0.214E+02] d Ewald = 0.2199516E+02-0.703E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1366912E-02 (-0.4300610E+00) number of electron 1120.0000006 magnetization augmentation part 69.9953628 magnetization free energy = -0.134821647839E+04 energy without entropy= -0.134821647839E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.8676917E-02 (-0.9781085E-02) number of electron 1120.0000006 magnetization augmentation part 69.9929062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9693 0.9693 free energy = -0.134822515531E+04 energy without entropy= -0.134822515531E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.5834419E-03 (-0.2422902E-03) number of electron 1120.0000006 magnetization augmentation part 69.9950131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4589 1.0114 1.9064 free energy = -0.134822457186E+04 energy without entropy= -0.134822457186E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1133155E-03 (-0.2031651E-03) number of electron 1120.0000006 magnetization augmentation part 69.9967042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 2.1366 0.9358 0.9358 free energy = -0.134822445855E+04 energy without entropy= -0.134822445855E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2789209E-05 (-0.4175567E-04) number of electron 1120.0000006 magnetization augmentation part 69.9967042 magnetization free energy = -0.134822446134E+04 energy without entropy= -0.134822446134E+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 -39.7718 2 -39.7718 3 -38.1533 4 -38.1533 5 -39.5015 6 -39.5015 7 -37.7033 8 -37.7033 9 -38.1434 10 -38.1434 11 -36.8847 12 -36.8847 13 -36.6644 14 -36.6644 15 -38.7263 16 -38.7263 17 -41.8271 18 -44.0762 19 -43.7598 20 -41.6165 21 -42.5381 22 -42.5381 23 -40.9942 24 -40.9942 25 -42.3371 26 -42.3371 27 -40.9177 28 -40.9177 29 -40.4986 30 -40.4986 31 -42.7783 32 -42.7783 33 -98.2550 34 -98.2550 35 -97.3295 36 -97.3295 37 -95.9339 38 -95.9339 39 -99.2822 40 -99.2822 41 -98.6920 42 -98.6920 43 -95.9170 44 -95.9170 45 -96.7904 46 -96.7904 47 -98.1446 48 -98.1446 49 -97.4655 50 -97.4655 51 -96.4104 52 -96.4104 53 -96.6060 54 -96.6060 55 -95.8412 56 -95.8412 57 -96.1513 58 -96.1513 59 -95.6769 60 -95.6769 61 -94.1204 62 -94.1204 63 -97.3038 64 -97.3038 65 -78.1635 66 -78.1635 67 -75.6959 68 -75.6959 69 -76.3185 70 -76.3185 71 -77.8068 72 -77.8068 73 -77.8675 74 -77.8675 75 -76.7428 76 -76.7428 77 -75.6787 78 -75.6787 79 -78.7330 80 -78.7330 81 -77.7491 82 -77.7491 83 -76.8228 84 -76.8228 85 -75.5755 86 -75.5755 87 -78.7795 88 -78.7795 89 -77.7289 90 -77.7289 91 -77.1677 92 -77.1677 93 -75.2070 94 -75.2070 95 -79.1553 96 -79.1553 97 -78.6902 98 -78.6902 99 -75.3415 100 -75.3415 101 -76.6165 102 -76.6165 103 -77.6962 104 -77.6962 105 -78.2883 106 -78.2883 107 -75.8042 108 -75.8042 109 -76.4303 110 -76.4303 111 -77.8512 112 -77.8512 113 -77.8620 114 -77.8620 115 -76.9286 116 -76.9286 117 -75.6647 118 -75.6647 119 -78.8841 120 -78.8841 121 -78.0759 122 -78.0759 123 -75.3090 124 -75.3090 125 -76.1491 126 -76.1491 127 -77.5030 128 -77.5030 129 -79.9220 130 -79.9220 131 -77.7100 132 -77.7100 133 -79.6013 134 -79.6013 135 -77.4242 136 -77.4242 137 -78.9706 138 -78.9706 139 -76.9360 140 -76.9360 141 -77.4531 142 -77.4531 143 -77.9485 144 -77.9485 145 -77.6259 146 -77.6259 147 -77.5750 148 -77.5750 149 -75.7511 150 -75.7511 151 -79.1448 152 -79.1448 153 -79.0037 154 -79.0037 155 -76.8807 156 -76.8807 157 -77.5508 158 -77.5508 159 -78.4524 160 -78.4524 161 -78.7898 162 -78.7898 163 -77.2121 164 -77.2121 165 -77.2279 166 -77.2279 167 -78.2601 168 -78.2601 169 -79.0932 170 -79.0932 171 -77.5113 172 -77.5113 173 -43.0418 174 -43.0418 175 -41.3093 176 -41.3093 177 -43.5082 178 -43.5082 179 -41.0472 180 -41.0472 181 -42.2490 182 -42.2490 183 -40.5640 184 -40.5640 185 -43.2779 186 -43.2779 187 -40.9065 188 -40.9065 189 -42.5682 190 -42.5682 191 -39.2597 192 -39.2597 193 -40.8457 194 -40.8457 195 -40.9221 196 -40.9221 197 -42.1343 198 -42.1343 199 -41.1196 200 -41.1196 201 -41.0497 202 -41.0497 203 -41.1675 204 -41.1675 205 -40.9851 206 -40.9851 207 -40.9265 208 -40.9265 209 -39.0377 210 -39.0377 211 -42.6941 212 -42.6941 213 -41.2111 214 -41.2111 215 -41.0306 216 -41.0306 217 -39.1806 218 -39.1806 219 -42.6708 220 -42.6708 221 -42.7482 222 -42.7482 223 -40.9630 224 -40.9630 225 -41.1460 226 -41.1460 227 -42.1251 228 -42.1251 229 -42.4834 230 -42.4834 231 -39.8472 232 -39.8472 233 -41.0985 234 -41.0985 235 -41.9044 236 -41.9044 237 -42.2812 238 -42.2812 239 -41.2971 240 -41.2971 241 -40.8776 242 -40.8776 243 -41.4783 244 -41.4783 245 -42.2217 246 -42.2217 247 -39.9880 248 -39.9880 249 -40.4995 250 -40.4995 251 -41.6653 252 -41.6653 253 -42.5987 254 -42.5987 255 -41.1658 256 -41.1658 257 -42.5188 258 -42.5188 259 -40.7836 260 -40.7836 E-fermi : -1.3811 XC(G=0): -5.0815 alpha+bet : -4.2727 Fermi energy: -1.3810987233 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.4897 2.00000 2 -32.4897 2.00000 3 -32.2292 2.00000 4 -32.2292 2.00000 5 -31.4559 2.00000 6 -31.4559 2.00000 7 -30.8775 2.00000 8 -30.8775 2.00000 9 -30.8669 2.00000 10 -30.8669 2.00000 11 -30.4366 2.00000 12 -30.4366 2.00000 13 -29.6211 2.00000 14 -29.6211 2.00000 15 -29.3903 2.00000 16 -29.3903 2.00000 17 -27.7648 2.00000 18 -27.7069 2.00000 19 -27.1467 2.00000 20 -27.1020 2.00000 21 -26.6670 2.00000 22 -26.6003 2.00000 23 -26.5552 2.00000 24 -26.4924 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15.51893 19.88124 -0.045659 0.077640 0.128169 6.83551 5.53290 17.19355 -0.002455 0.033356 -0.016675 4.87544 14.23400 17.19355 0.002455 -0.033356 -0.016675 4.94852 14.05851 11.74490 -0.193503 0.166430 0.239037 6.76243 5.70838 11.74490 0.193503 -0.166430 0.239037 3.67994 19.06500 12.23276 0.055646 -0.004279 0.118234 8.03101 0.70190 12.23276 -0.055646 0.004279 0.118234 7.91088 0.67318 16.65432 -0.129349 0.019015 0.082523 3.80008 19.09372 16.65432 0.129349 -0.019015 0.082523 2.74151 9.18185 20.42124 0.038736 -0.128922 0.087089 8.96944 10.58505 20.42124 -0.038736 0.128922 0.087089 8.97111 10.51429 8.57857 0.009103 -0.202156 0.045706 2.73984 9.25261 8.57857 -0.009103 0.202156 0.045706 8.51273 19.23856 8.68735 -0.082058 0.346751 0.092599 3.19822 0.52834 8.68735 0.082058 -0.346751 0.092599 3.10033 0.58234 20.36841 0.067602 0.080337 -0.006778 8.61063 19.18456 20.36841 -0.067602 -0.080337 -0.006778 7.45177 9.36994 16.71109 0.013084 0.051320 0.021770 4.25918 10.39695 16.71109 -0.013084 -0.051320 0.021770 4.30834 10.59156 12.18242 0.029187 -0.001973 -0.022766 7.40261 9.17533 12.18242 -0.029187 0.001973 -0.022766 4.98962 15.88651 9.46432 -0.000437 0.005139 -0.034303 6.72133 3.88038 9.46432 0.000437 -0.005139 -0.034303 6.72434 3.80714 19.66106 0.015294 0.004767 0.262027 4.98661 15.95975 19.66106 -0.015294 -0.004767 0.262027 3.92529 5.96735 17.52875 -0.031861 0.049705 -0.047651 7.78566 13.79955 17.52875 0.031861 -0.049705 -0.047651 7.84016 13.76988 11.54251 0.021572 -0.144050 -0.014666 3.87079 5.99701 11.54251 -0.021572 0.144050 -0.014666 8.67833 6.93592 6.46764 -0.150213 -0.272036 0.060652 3.03262 12.83098 6.46764 0.150213 0.272036 0.060652 9.91735 16.68478 14.38486 -0.049180 0.057686 0.009134 1.79360 3.08211 14.38486 0.049180 -0.057686 0.009134 3.85747 17.99356 6.25539 0.106012 -0.129392 0.031137 7.85348 1.77334 6.25539 -0.106012 0.129392 0.031137 3.02704 8.10280 14.47762 0.089706 0.072723 -0.045612 8.68391 11.66410 14.47762 -0.089706 -0.072723 -0.045612 4.55101 19.36455 6.58026 0.127373 -0.021775 0.009193 7.15994 0.40235 6.58026 -0.127373 0.021775 0.009193 3.58195 9.34727 15.24474 -0.094122 -0.051398 -0.067712 8.12900 10.41962 15.24474 0.094122 0.051398 -0.067712 7.92159 8.31515 6.22031 -0.099183 0.305080 -0.060940 3.78936 11.45175 6.22031 0.099183 -0.305080 -0.060940 9.17780 18.17332 14.37995 -0.008401 0.053672 -0.001681 2.53315 1.59358 14.37995 0.008401 -0.053672 -0.001681 8.28675 9.72695 6.73725 0.005814 0.034740 -0.071817 3.42420 10.03995 6.73725 -0.005814 -0.034740 -0.071817 9.47694 19.45524 15.21480 -0.103499 0.017968 -0.063312 2.23401 0.31165 15.21480 0.103499 -0.017968 -0.063312 8.63498 14.81645 8.94858 0.048911 -0.049657 -0.062496 3.07598 4.95045 8.94858 -0.048911 0.049657 -0.062496 3.20621 4.98160 20.22274 0.017437 0.003951 0.007161 8.50474 14.78530 20.22274 -0.017437 -0.003951 0.007161 7.56259 4.94391 16.86310 0.037219 -0.061882 0.016906 4.14837 14.82299 16.86310 -0.037219 0.061882 0.016906 4.29462 14.79620 12.02932 0.174344 -0.204352 -0.117312 7.41634 4.97070 12.02932 -0.174344 0.204352 -0.117312 7.85973 16.11383 8.47477 0.067179 -0.015735 -0.035114 3.85122 3.65307 8.47477 -0.067179 0.015735 -0.035114 4.09908 3.73348 20.67089 0.002338 0.145750 -0.167733 7.61187 16.03342 20.67089 -0.002338 -0.145750 -0.167733 6.66616 6.20048 16.48696 0.037273 -0.095926 0.025493 5.04479 13.56642 16.48696 -0.037273 0.095926 0.025493 5.07541 13.52616 12.58666 0.085170 -0.011949 -0.057643 6.63554 6.24073 12.58666 -0.085170 0.011949 -0.057643 3.33947 18.13397 12.27864 0.012574 -0.005284 0.023088 8.37148 1.63293 12.27864 -0.012574 0.005284 0.023088 8.59128 1.38402 16.70359 0.123599 0.017982 -0.040673 3.11967 18.38287 16.70359 -0.123599 -0.017982 -0.040673 2.28536 8.29910 20.48341 -0.078455 0.045552 -0.081724 9.42559 11.46780 20.48341 0.078455 -0.045552 -0.081724 9.71841 11.14141 8.65997 0.152958 0.033949 0.002112 1.99254 8.62549 8.65997 -0.152958 -0.033949 0.002112 4.38468 19.11531 12.91814 -0.228780 0.225379 0.162897 7.32627 0.65159 12.91814 0.228780 -0.225379 0.162897 7.07771 1.15508 16.40277 0.047640 0.010765 -0.085359 4.63324 18.61182 16.40277 -0.047640 -0.010765 -0.085359 3.58142 8.99406 20.91364 0.106249 0.095654 0.044064 8.12953 10.77283 20.91364 -0.106249 -0.095654 0.044064 8.22134 11.09293 8.29221 0.001574 0.040077 -0.080462 3.48961 8.67396 8.29221 -0.001574 -0.040077 -0.080462 7.63469 18.82114 8.75005 -0.114204 -0.075430 0.011373 4.07626 0.94576 8.75005 0.114204 0.075430 0.011373 3.85849 1.18672 20.32649 0.052359 0.023333 -0.026674 7.85246 18.58018 20.32649 -0.052359 -0.023333 -0.026674 6.63727 8.86862 16.92249 -0.099618 0.022678 -0.016483 5.07368 10.89828 16.92249 0.099618 -0.022678 -0.016483 5.10436 11.05669 12.49848 0.086089 0.000103 -0.056216 6.60659 8.71021 12.49848 -0.086089 -0.000103 -0.056216 9.09185 18.57305 8.25658 0.028295 -0.133499 -0.109400 2.61910 1.19385 8.25658 -0.028295 0.133499 -0.109400 2.32543 1.04229 20.80664 -0.127895 -0.002512 0.071709 9.38553 18.72461 20.80664 0.127895 0.002512 0.071709 8.12064 8.72737 16.38593 0.026354 -0.112974 -0.075275 3.59031 11.03953 16.38593 -0.026354 0.112974 -0.075275 3.65031 10.72306 12.89372 -0.092531 -0.113274 0.151936 8.06064 9.04384 12.89372 0.092531 0.113274 0.151936 4.76452 15.88077 8.49945 0.027106 0.040070 0.060397 6.94644 3.88612 8.49945 -0.027106 -0.040070 0.060397 6.88831 4.10651 20.57411 -0.041468 -0.072845 -0.220492 4.82264 15.66038 20.57411 0.041468 0.072845 -0.220492 3.78372 5.94862 16.55382 0.051047 0.000023 0.080465 7.92723 13.81827 16.55382 -0.051047 -0.000023 0.080465 7.90548 13.83643 12.53836 -0.005944 0.051166 -0.005239 3.80548 5.93047 12.53836 0.005944 -0.051166 -0.005239 4.67925 16.76075 9.78680 0.056832 -0.014263 0.006167 7.03170 3.00615 9.78680 -0.056832 0.014263 0.006167 7.22094 2.93818 19.56519 0.047934 -0.032608 0.004944 4.49001 16.82872 19.56519 -0.047934 0.032608 0.004944 3.63131 6.86496 17.81337 0.105320 -0.043934 0.015726 8.07964 12.90193 17.81337 -0.105320 0.043934 0.015726 8.24265 12.88633 11.34983 -0.003765 0.042292 -0.006964 3.46831 6.88056 11.34983 0.003765 -0.042292 -0.006964 8.33909 6.00634 6.38131 0.046198 0.177186 0.035506 3.37186 13.76055 6.38131 -0.046198 -0.177186 0.035506 9.42415 15.85921 14.61500 -0.068633 -0.013709 0.011059 2.28681 3.90769 14.61500 0.068633 0.013709 0.011059 9.54831 6.88661 6.94424 0.003614 0.010599 -0.183955 2.16264 12.88028 6.94424 -0.003614 -0.010599 -0.183955 10.76903 16.64821 14.90410 0.014296 0.023346 -0.089315 0.94192 3.11868 14.90410 -0.014296 -0.023346 -0.089315 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000000 -0.016958 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.1036941119 eV energy without entropy= -1370.1036941119 energy(sigma->0) = -1370.10369411 d Force = 0.4794305E-02[ 0.523E-03, 0.907E-02] d Energy = 0.4820629E-02-0.263E-04 d Force = 0.8203392E+01[ 0.828E+01, 0.813E+01] d Ewald = 0.8203462E+01-0.700E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3555938E-01 (-0.3312149E+01) number of electron 1119.9999982 magnetization augmentation part 70.0063085 magnetization free energy = -0.134826001793E+04 energy without entropy= -0.134826001793E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6712690E-01 (-0.7841538E-01) number of electron 1119.9999982 magnetization augmentation part 70.0088460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0326 1.0326 free energy = -0.134832714483E+04 energy without entropy= -0.134832714483E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.5317786E-02 (-0.2226082E-02) number of electron 1119.9999982 magnetization augmentation part 70.0100387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 1.0565 1.7077 free energy = -0.134832182704E+04 energy without entropy= -0.134832182704E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.9195317E-03 (-0.1225462E-02) number of electron 1119.9999982 magnetization augmentation part 70.0089535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 2.0657 1.0284 1.0284 free energy = -0.134832090751E+04 energy without entropy= -0.134832090751E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.8607577E-04 (-0.2616081E-03) number of electron 1119.9999982 magnetization augmentation part 70.0096717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3505 2.3973 1.0887 1.0887 0.8275 free energy = -0.134832082143E+04 energy without entropy= -0.134832082143E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.4353271E-04 (-0.4392112E-04) number of electron 1119.9999982 magnetization augmentation part 70.0096717 magnetization free energy = -0.134832086497E+04 energy without entropy= -0.134832086497E+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 -39.7625 2 -39.7625 3 -38.1593 4 -38.1593 5 -39.4787 6 -39.4787 7 -37.7085 8 -37.7085 9 -38.1317 10 -38.1317 11 -36.9061 12 -36.9061 13 -36.6896 14 -36.6896 15 -38.7062 16 -38.7062 17 -41.8732 18 -44.1326 19 -43.6985 20 -41.6621 21 -42.5343 22 -42.5343 23 -41.0141 24 -41.0141 25 -42.3461 26 -42.3461 27 -40.9577 28 -40.9577 29 -40.5141 30 -40.5141 31 -42.7926 32 -42.7926 33 -98.2562 34 -98.2562 35 -97.3569 36 -97.3569 37 -95.9580 38 -95.9580 39 -99.2737 40 -99.2737 41 -98.6624 42 -98.6624 43 -95.9317 44 -95.9317 45 -96.8088 46 -96.8088 47 -98.1554 48 -98.1554 49 -97.4372 50 -97.4372 51 -96.4047 52 -96.4047 53 -96.5963 54 -96.5963 55 -95.8422 56 -95.8422 57 -96.1342 58 -96.1342 59 -95.7021 60 -95.7021 61 -94.1235 62 -94.1235 63 -97.2884 64 -97.2884 65 -78.1689 66 -78.1689 67 -75.7199 68 -75.7199 69 -76.2997 70 -76.2997 71 -77.8314 72 -77.8314 73 -77.8678 74 -77.8678 75 -76.7999 76 -76.7999 77 -75.7243 78 -75.7243 79 -78.7231 80 -78.7231 81 -77.7499 82 -77.7499 83 -76.8477 84 -76.8477 85 -75.6396 86 -75.6396 87 -78.7818 88 -78.7818 89 -77.7349 90 -77.7349 91 -77.1882 92 -77.1882 93 -75.1373 94 -75.1373 95 -79.1766 96 -79.1766 97 -78.6057 98 -78.6057 99 -75.2885 100 -75.2885 101 -76.6681 102 -76.6681 103 -77.7167 104 -77.7167 105 -78.2859 106 -78.2859 107 -75.8648 108 -75.8648 109 -76.4319 110 -76.4319 111 -77.8848 112 -77.8848 113 -77.8620 114 -77.8620 115 -76.9345 116 -76.9345 117 -75.7171 118 -75.7171 119 -78.8397 120 -78.8397 121 -78.0511 122 -78.0511 123 -75.3573 124 -75.3573 125 -76.1801 126 -76.1801 127 -77.4642 128 -77.4642 129 -79.8817 130 -79.8817 131 -77.7270 132 -77.7270 133 -79.6146 134 -79.6146 135 -77.4547 136 -77.4547 137 -78.9435 138 -78.9435 139 -76.9411 140 -76.9411 141 -77.4534 142 -77.4534 143 -77.9462 144 -77.9462 145 -77.6355 146 -77.6355 147 -77.6217 148 -77.6217 149 -75.7572 150 -75.7572 151 -79.1640 152 -79.1640 153 -78.9878 154 -78.9878 155 -76.8628 156 -76.8628 157 -77.5751 158 -77.5751 159 -78.4604 160 -78.4604 161 -78.7722 162 -78.7722 163 -77.2462 164 -77.2462 165 -77.2455 166 -77.2455 167 -78.2534 168 -78.2534 169 -79.0812 170 -79.0812 171 -77.5120 172 -77.5120 173 -42.9942 174 -42.9942 175 -41.3415 176 -41.3415 177 -43.4674 178 -43.4674 179 -41.0499 180 -41.0499 181 -42.3105 182 -42.3105 183 -40.5955 184 -40.5955 185 -43.2963 186 -43.2963 187 -40.9211 188 -40.9211 189 -42.5095 190 -42.5095 191 -39.2878 192 -39.2878 193 -40.8074 194 -40.8074 195 -40.9749 196 -40.9749 197 -42.0952 198 -42.0952 199 -41.1555 200 -41.1555 201 -41.0360 202 -41.0360 203 -41.1908 204 -41.1908 205 -41.0062 206 -41.0062 207 -40.9506 208 -40.9506 209 -39.0796 210 -39.0796 211 -42.6772 212 -42.6772 213 -41.2169 214 -41.2169 215 -41.0737 216 -41.0737 217 -39.1636 218 -39.1636 219 -42.6709 220 -42.6709 221 -42.7168 222 -42.7168 223 -40.9761 224 -40.9761 225 -41.1548 226 -41.1548 227 -42.1260 228 -42.1260 229 -42.4105 230 -42.4105 231 -39.7762 232 -39.7762 233 -41.1116 234 -41.1116 235 -41.8768 236 -41.8768 237 -42.2657 238 -42.2657 239 -41.3871 240 -41.3871 241 -40.9147 242 -40.9147 243 -41.4969 244 -41.4969 245 -42.2001 246 -42.2001 247 -40.0319 248 -40.0319 249 -40.5243 250 -40.5243 251 -41.7280 252 -41.7280 253 -42.6373 254 -42.6373 255 -41.1515 256 -41.1515 257 -42.5274 258 -42.5274 259 -40.7864 260 -40.7864 E-fermi : -1.3853 XC(G=0): -5.0903 alpha+bet : -4.2727 Fermi energy: -1.3852746314 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.4799 2.00000 2 -32.4799 2.00000 3 -32.2065 2.00000 4 -32.2065 2.00000 5 -31.4360 2.00000 6 -31.4360 2.00000 7 -30.8729 2.00000 8 -30.8728 2.00000 9 -30.8658 2.00000 10 -30.8658 2.00000 11 -30.4418 2.00000 12 -30.4418 2.00000 13 -29.6423 2.00000 14 -29.6423 2.00000 15 -29.4154 2.00000 16 -29.4154 2.00000 17 -27.7606 2.00000 18 -27.7022 2.00000 19 -27.1327 2.00000 20 -27.0889 2.00000 21 -26.6764 2.00000 22 -26.6100 2.00000 23 -26.5610 2.00000 24 -26.4955 2.00000 25 -25.8191 2.00000 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14.24020 17.19180 -0.086236 -0.003583 -0.108939 4.95186 14.05622 11.74846 -0.079914 0.110015 0.090112 6.75909 5.71067 11.74846 0.079914 -0.110015 0.090112 3.67802 19.06633 12.23031 0.022015 0.057846 0.074847 8.03294 0.70056 12.23031 -0.022015 -0.057846 0.074847 7.90620 0.67454 16.65233 -0.043982 0.079396 0.131233 3.80475 19.09236 16.65233 0.043982 -0.079396 0.131233 2.74449 9.17988 20.42191 0.086183 -0.021122 0.099028 8.96646 10.58702 20.42191 -0.086183 0.021122 0.099028 8.97246 10.51010 8.56988 0.073200 -0.088626 0.047356 2.73849 9.25680 8.56988 -0.073200 0.088626 0.047356 8.51056 19.24382 8.68834 -0.045878 0.168277 0.026883 3.20039 0.52308 8.68834 0.045878 -0.168277 0.026883 3.09980 0.58669 20.36966 -0.109406 0.054843 0.010454 8.61115 19.18020 20.36966 0.109406 -0.054843 0.010454 7.45322 9.36934 16.70929 -0.010853 -0.007154 0.061645 4.25773 10.39756 16.70929 0.010853 0.007154 0.061645 4.30929 10.59505 12.17767 -0.043835 0.023262 0.103847 7.40166 9.17185 12.17767 0.043835 -0.023262 0.103847 4.99186 15.88870 9.46330 -0.014396 0.031335 -0.011522 6.71909 3.87820 9.46330 0.014396 -0.031335 -0.011522 6.72169 3.80496 19.66981 -0.034300 -0.094731 -0.008343 4.98927 15.96194 19.66981 0.034300 0.094731 -0.008343 3.92868 5.96746 17.53065 -0.002817 0.000573 0.012165 7.78227 13.79943 17.53065 0.002817 -0.000573 0.012165 7.84063 13.76584 11.54730 -0.088699 0.057501 -0.127670 3.87032 6.00106 11.54730 0.088699 -0.057501 -0.127670 8.66683 6.93686 6.47123 -0.099150 -0.095477 0.069291 3.04412 12.83003 6.47123 0.099150 0.095477 0.069291 9.91696 16.68891 14.38721 -0.097473 -0.002735 0.029471 1.79400 3.07798 14.38721 0.097473 0.002735 0.029471 3.85440 17.99741 6.24746 0.100435 -0.079112 0.027079 7.85655 1.76949 6.24746 -0.100435 0.079112 0.027079 3.03516 8.11250 14.46956 0.094865 0.029828 -0.035972 8.67579 11.65440 14.46956 -0.094865 -0.029828 -0.035972 4.54929 19.36508 6.58261 0.118121 -0.020849 0.000761 7.16166 0.40181 6.58261 -0.118121 0.020849 0.000761 3.56575 9.34242 15.27674 -0.048137 -0.034855 -0.059567 8.14520 10.42447 15.27674 0.048137 0.034855 -0.059567 7.91738 8.32216 6.21698 -0.031095 0.147430 -0.066233 3.79357 11.44474 6.21698 0.031095 -0.147430 -0.066233 9.18395 18.18374 14.37438 -0.002844 0.027407 -0.005202 2.52700 1.58316 14.37438 0.002844 -0.027407 -0.005202 8.28473 9.72575 6.74391 0.093827 0.073473 -0.018391 3.42622 10.04115 6.74391 -0.093827 -0.073473 -0.018391 9.46117 19.44348 15.24636 -0.050066 0.062326 -0.073624 2.24978 0.32342 15.24636 0.050066 -0.062326 -0.073624 8.64316 14.81020 8.94524 -0.032106 0.016335 -0.029788 3.06780 4.95669 8.94524 0.032106 -0.016335 -0.029788 3.21219 4.98432 20.22595 -0.033270 0.041474 0.037606 8.49876 14.78258 20.22595 0.033270 -0.041474 0.037606 7.57053 4.93932 16.85758 -0.063889 0.000582 0.076161 4.14042 14.82758 16.85758 0.063889 -0.000582 0.076161 4.30128 14.79059 12.02755 0.074480 -0.102328 -0.061606 7.40967 4.97631 12.02755 -0.074480 0.102328 -0.061606 7.87264 16.11445 8.47596 0.055109 -0.054176 0.002357 3.83832 3.65245 8.47596 -0.055109 0.054176 0.002357 4.10430 3.73757 20.67365 0.025660 0.084157 -0.062613 7.60665 16.02933 20.67365 -0.025660 -0.084157 -0.062613 6.67133 6.19558 16.48391 0.031249 -0.125399 0.069788 5.03962 13.57132 16.48391 -0.031249 0.125399 0.069788 5.07778 13.52443 12.58736 0.094364 -0.056330 0.024433 6.63317 6.24247 12.58736 -0.094364 0.056330 0.024433 3.34728 18.13359 12.27867 -0.005407 -0.066221 0.036713 8.36368 1.63331 12.27867 0.005407 0.066221 0.036713 8.59839 1.37706 16.69879 0.052470 -0.048029 -0.047432 3.11257 18.38984 16.69879 -0.052470 0.048029 -0.047432 2.28953 8.30002 20.48675 -0.121120 -0.046733 -0.075563 9.42142 11.46688 20.48675 0.121120 0.046733 -0.075563 9.73105 11.12742 8.65766 0.039343 -0.047108 -0.016867 1.97990 8.63947 8.65766 -0.039343 0.047108 -0.016867 4.36350 19.13843 12.93165 -0.206066 0.229607 0.200799 7.34745 0.62846 12.93165 0.206066 -0.229607 0.200799 7.07900 1.16741 16.40402 0.035433 0.013365 -0.096864 4.63195 18.59949 16.40402 -0.035433 -0.013365 -0.096864 3.58641 8.99621 20.91419 0.102088 0.078181 0.027445 8.12454 10.77069 20.91419 -0.102088 -0.078181 0.027445 8.23025 11.10305 8.28909 0.049962 0.004322 -0.058317 3.48071 8.66384 8.28909 -0.049962 -0.004322 -0.058317 7.62857 18.83107 8.75334 -0.046562 -0.042832 0.008081 4.08238 0.93582 8.75334 0.046562 0.042832 0.008081 3.85488 1.19235 20.32779 0.104300 0.076772 -0.023947 7.85607 18.57454 20.32779 -0.104300 -0.076772 -0.023947 6.63267 8.87700 16.92636 -0.026206 0.047660 -0.048911 5.07828 10.88990 16.92636 0.026206 -0.047660 -0.048911 5.10525 11.05614 12.50101 0.082685 -0.004963 -0.079054 6.60570 8.71076 12.50101 -0.082685 0.004963 -0.079054 9.08443 18.56903 8.25608 -0.043743 -0.018315 -0.045030 2.62652 1.19786 8.25608 0.043743 0.018315 -0.045030 2.31709 1.04640 20.80402 -0.042831 -0.042173 0.018930 9.39387 18.72050 20.80402 0.042831 0.042173 0.018930 8.11802 8.71839 16.38919 -0.030638 -0.079726 -0.057612 3.59293 11.04851 16.38919 0.030638 0.079726 -0.057612 3.65538 10.71148 12.89926 -0.014183 -0.136812 0.052512 8.05557 9.05541 12.89926 0.014183 0.136812 0.052512 4.76153 15.88691 8.49996 0.028155 0.032740 0.048114 6.94943 3.87999 8.49996 -0.028155 -0.032740 0.048114 6.88923 4.11032 20.57486 0.009975 -0.017071 0.008755 4.82172 15.65657 20.57486 -0.009975 0.017071 0.008755 3.78530 5.94858 16.55788 0.041344 0.005835 0.006755 7.92565 13.81832 16.55788 -0.041344 -0.005835 0.006755 7.90673 13.83340 12.54007 0.004194 0.056427 0.101073 3.80422 5.93350 12.54007 -0.004194 -0.056427 0.101073 4.68532 16.76321 9.79066 0.071051 -0.046171 -0.005316 7.02563 3.00369 9.79066 -0.071051 0.046171 -0.005316 7.21777 2.93616 19.57080 0.041920 -0.007774 0.027377 4.49318 16.83073 19.57080 -0.041920 0.007774 0.027377 3.64054 6.86515 17.81712 0.085863 0.000149 0.021462 8.07041 12.90175 17.81712 -0.085863 -0.000149 0.021462 8.24312 12.88910 11.35079 0.065822 -0.125869 -0.039969 3.46783 6.87780 11.35079 -0.065822 0.125869 -0.039969 8.33677 6.00950 6.37940 -0.004030 0.004954 0.027468 3.37418 13.75739 6.37940 0.004030 -0.004954 0.027468 9.41984 15.86442 14.61915 -0.034522 0.035810 -0.012662 2.29111 3.90248 14.61915 0.034522 -0.035810 -0.012662 9.53913 6.89539 6.94137 0.033957 -0.018527 -0.164579 2.17182 12.87150 6.94137 -0.033957 0.018527 -0.164579 10.76614 16.65209 14.91091 0.009114 0.018314 -0.104151 0.94481 3.11481 14.91091 -0.009114 -0.018314 -0.104151 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000000 -0.156956 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.1972932331 eV energy without entropy= -1370.1972932331 energy(sigma->0) = -1370.19729323 d Force = 0.9350027E-01[ 0.463E-01, 0.141E+00] d Energy = 0.9359912E-01-0.988E-04 d Force = 0.3363083E+02[ 0.342E+02, 0.331E+02] d Ewald = 0.3363020E+02 0.633E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.093599 1 .order -0.093500 -0.140676 -0.046325 (g-gl).g = 0.389E+00 g.g = 0.385E+00 gl.gl = 0.436E+00 g(Force) = 0.385E+00 g(Stress)= 0.000E+00 ortho = 0.425E-02 gamma = 0.89199 trial = 0.36216 opt step = 0.53997 (harmonic = 0.53997) maximal distance =0.04772397 next E = -1370.208567 (d E = -0.10487) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1209611E-02 (-0.7992653E+00) number of electron 1119.9999967 magnetization augmentation part 70.0128186 magnetization free energy = -0.134831961182E+04 energy without entropy= -0.134831961182E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1605479E-01 (-0.1885066E-01) number of electron 1119.9999967 magnetization augmentation part 70.0136110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0278 1.0278 free energy = -0.134833566661E+04 energy without entropy= -0.134833566661E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1268696E-02 (-0.5304341E-03) number of electron 1119.9999967 magnetization augmentation part 70.0153870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3949 1.0562 1.7336 free energy = -0.134833439792E+04 energy without entropy= -0.134833439792E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2371250E-03 (-0.2815142E-03) number of electron 1119.9999967 magnetization augmentation part 70.0150576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3903 2.1194 1.0258 1.0258 free energy = -0.134833416079E+04 energy without entropy= -0.134833416079E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1809269E-05 (-0.6039546E-04) number of electron 1119.9999967 magnetization augmentation part 70.0150576 magnetization free energy = -0.134833415898E+04 energy without entropy= -0.134833415898E+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 -39.7571 2 -39.7571 3 -38.1630 4 -38.1630 5 -39.4644 6 -39.4644 7 -37.7122 8 -37.7122 9 -38.1249 10 -38.1249 11 -36.9185 12 -36.9185 13 -36.7046 14 -36.7046 15 -38.6950 16 -38.6950 17 -41.8980 18 -44.1643 19 -43.6630 20 -41.6875 21 -42.5314 22 -42.5314 23 -41.0258 24 -41.0258 25 -42.3498 26 -42.3498 27 -40.9801 28 -40.9801 29 -40.5239 30 -40.5239 31 -42.8027 32 -42.8027 33 -98.2571 34 -98.2571 35 -97.3726 36 -97.3726 37 -95.9717 38 -95.9717 39 -99.2715 40 -99.2715 41 -98.6454 42 -98.6454 43 -95.9408 44 -95.9408 45 -96.8202 46 -96.8202 47 -98.1626 48 -98.1626 49 -97.4207 50 -97.4207 51 -96.4030 52 -96.4030 53 -96.5889 54 -96.5889 55 -95.8438 56 -95.8438 57 -96.1257 58 -96.1257 59 -95.7163 60 -95.7163 61 -94.1257 62 -94.1257 63 -97.2807 64 -97.2807 65 -78.1702 66 -78.1702 67 -75.7327 68 -75.7327 69 -76.2949 70 -76.2949 71 -77.8436 72 -77.8436 73 -77.8667 74 -77.8667 75 -76.8313 76 -76.8313 77 -75.7462 78 -75.7462 79 -78.7217 80 -78.7217 81 -77.7509 82 -77.7509 83 -76.8609 84 -76.8609 85 -75.6711 86 -75.6711 87 -78.7849 88 -78.7849 89 -77.7410 90 -77.7410 91 -77.2040 92 -77.2040 93 -75.1047 94 -75.1047 95 -79.1906 96 -79.1906 97 -78.5626 98 -78.5626 99 -75.2647 100 -75.2647 101 -76.6967 102 -76.6967 103 -77.7312 104 -77.7312 105 -78.2847 106 -78.2847 107 -75.8962 108 -75.8962 109 -76.4345 110 -76.4345 111 -77.9015 112 -77.9015 113 -77.8623 114 -77.8623 115 -76.9384 116 -76.9384 117 -75.7476 118 -75.7476 119 -78.8172 120 -78.8172 121 -78.0335 122 -78.0335 123 -75.3826 124 -75.3826 125 -76.1964 126 -76.1964 127 -77.4467 128 -77.4467 129 -79.8556 130 -79.8556 131 -77.7390 132 -77.7390 133 -79.6235 134 -79.6235 135 -77.4720 136 -77.4720 137 -78.9297 138 -78.9297 139 -76.9452 140 -76.9452 141 -77.4568 142 -77.4568 143 -77.9438 144 -77.9438 145 -77.6388 146 -77.6388 147 -77.6481 148 -77.6481 149 -75.7620 150 -75.7620 151 -79.1742 152 -79.1742 153 -78.9766 154 -78.9766 155 -76.8569 156 -76.8569 157 -77.5884 158 -77.5884 159 -78.4662 160 -78.4662 161 -78.7616 162 -78.7616 163 -77.2669 164 -77.2669 165 -77.2545 166 -77.2545 167 -78.2516 168 -78.2516 169 -79.0760 170 -79.0760 171 -77.5142 172 -77.5142 173 -42.9648 174 -42.9648 175 -41.3569 176 -41.3569 177 -43.4411 178 -43.4411 179 -41.0517 180 -41.0517 181 -42.3446 182 -42.3446 183 -40.6122 184 -40.6122 185 -43.3087 186 -43.3087 187 -40.9250 188 -40.9250 189 -42.4802 190 -42.4802 191 -39.3027 192 -39.3027 193 -40.7916 194 -40.7916 195 -41.0011 196 -41.0011 197 -42.0738 198 -42.0738 199 -41.1745 200 -41.1745 201 -41.0310 202 -41.0310 203 -41.2025 204 -41.2025 205 -41.0161 206 -41.0161 207 -40.9647 208 -40.9647 209 -39.1011 210 -39.1011 211 -42.6705 212 -42.6705 213 -41.2153 214 -41.2153 215 -41.0979 216 -41.0979 217 -39.1559 218 -39.1559 219 -42.6725 220 -42.6725 221 -42.6992 222 -42.6992 223 -40.9836 224 -40.9836 225 -41.1611 226 -41.1611 227 -42.1287 228 -42.1287 229 -42.3717 230 -42.3717 231 -39.7420 232 -39.7420 233 -41.1202 234 -41.1202 235 -41.8641 236 -41.8641 237 -42.2554 238 -42.2554 239 -41.4357 240 -41.4357 241 -40.9339 242 -40.9339 243 -41.5070 244 -41.5070 245 -42.1872 246 -42.1872 247 -40.0564 248 -40.0564 249 -40.5379 250 -40.5379 251 -41.7607 252 -41.7607 253 -42.6562 254 -42.6562 255 -41.1455 256 -41.1455 257 -42.5304 258 -42.5304 259 -40.7894 260 -40.7894 E-fermi : -1.3820 XC(G=0): -5.0871 alpha+bet : -4.2727 Fermi energy: -1.3820418865 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.4744 2.00000 2 -32.4744 2.00000 3 -32.1921 2.00000 4 -32.1921 2.00000 5 -31.4249 2.00000 6 -31.4249 2.00000 7 -30.8765 2.00000 8 -30.8765 2.00000 9 -30.8591 2.00000 10 -30.8591 2.00000 11 -30.4455 2.00000 12 -30.4455 2.00000 13 -29.6546 2.00000 14 -29.6546 2.00000 15 -29.4305 2.00000 16 -29.4305 2.00000 17 -27.7611 2.00000 18 -27.7025 2.00000 19 -27.1246 2.00000 20 -27.0813 2.00000 21 -26.6816 2.00000 22 -26.6153 2.00000 23 -26.5663 2.00000 24 -26.4995 2.00000 25 -25.8341 2.00000 26 -25.7610 2.00000 27 -25.2586 2.00000 28 -25.1899 2.00000 29 -24.4568 2.00000 30 -24.4295 2.00000 31 -24.3689 2.00000 32 -24.3589 2.00000 33 -24.3480 2.00000 34 -24.3224 2.00000 35 -24.3174 2.00000 36 -24.3136 2.00000 37 -23.9370 2.00000 38 -23.9149 2.00000 39 -23.7075 2.00000 40 -23.6588 2.00000 41 -23.6434 2.00000 42 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16.65135 0.001287 0.117933 0.161543 3.80704 19.09169 16.65135 -0.001287 -0.117933 0.161543 2.74596 9.17891 20.42224 0.106686 0.028017 0.111952 8.96500 10.58799 20.42224 -0.106686 -0.028017 0.111952 8.97312 10.50804 8.56561 0.093938 -0.024778 0.062554 2.73783 9.25885 8.56561 -0.093938 0.024778 0.062554 8.50949 19.24640 8.68883 -0.038474 0.092479 -0.004621 3.20146 0.52050 8.68883 0.038474 -0.092479 -0.004621 3.09955 0.58883 20.37027 -0.204907 0.046305 0.025383 8.61140 19.17806 20.37027 0.204907 -0.046305 0.025383 7.45393 9.36904 16.70841 -0.023968 -0.034845 0.080078 4.25702 10.39785 16.70841 0.023968 0.034845 0.080078 4.30976 10.59676 12.17534 -0.081378 0.033171 0.175341 7.40119 9.17014 12.17534 0.081378 -0.033171 0.175341 4.99296 15.88977 9.46279 -0.018596 0.043709 0.007238 6.71799 3.87713 9.46279 0.018596 -0.043709 0.007238 6.72038 3.80389 19.67411 -0.054369 -0.132506 -0.144134 4.99057 15.96301 19.67411 0.054369 0.132506 -0.144134 3.93035 5.96752 17.53159 0.013516 -0.031266 0.046698 7.78060 13.79938 17.53159 -0.013516 0.031266 0.046698 7.84087 13.76385 11.54966 -0.141559 0.139995 -0.180263 3.87008 6.00304 11.54966 0.141559 -0.139995 -0.180263 8.66119 6.93733 6.47300 -0.091651 0.008033 0.076516 3.04977 12.82957 6.47300 0.091651 -0.008033 0.076516 9.91676 16.69094 14.38836 -0.113920 -0.021110 0.035676 1.79419 3.07596 14.38836 0.113920 0.021110 0.035676 3.85289 17.99930 6.24357 0.097771 -0.054071 0.024894 7.85806 1.76759 6.24357 -0.097771 0.054071 0.024894 3.03915 8.11726 14.46561 0.098715 0.016870 -0.029823 8.67180 11.64963 14.46561 -0.098715 -0.016870 -0.029823 4.54845 19.36535 6.58376 0.111666 -0.021385 -0.004134 7.16250 0.40155 6.58376 -0.111666 0.021385 -0.004134 3.55779 9.34004 15.29246 -0.034164 -0.032561 -0.068749 8.15316 10.42686 15.29246 0.034164 0.032561 -0.068749 7.91532 8.32560 6.21535 0.003345 0.064131 -0.068035 3.79563 11.44130 6.21535 -0.003345 -0.064131 -0.068035 9.18698 18.18885 14.37165 -0.000045 0.016546 -0.006020 2.52398 1.57804 14.37165 0.000045 -0.016546 -0.006020 8.28374 9.72516 6.74718 0.134035 0.090585 0.006120 3.42721 10.04173 6.74718 -0.134035 -0.090585 0.006120 9.45343 19.43771 15.26186 -0.039862 0.074184 -0.103280 2.25753 0.32919 15.26186 0.039862 -0.074184 -0.103280 8.64717 14.80713 8.94360 -0.070771 0.048577 -0.013153 3.06378 4.95976 8.94360 0.070771 -0.048577 -0.013153 3.21512 4.98565 20.22753 -0.058612 0.060424 0.052784 8.49583 14.78124 20.22753 0.058612 -0.060424 0.052784 7.57443 4.93707 16.85487 -0.112836 0.030132 0.105226 4.13652 14.82983 16.85487 0.112836 -0.030132 0.105226 4.30456 14.78784 12.02668 0.023748 -0.049788 -0.033217 7.40640 4.97906 12.02668 -0.023748 0.049788 -0.033217 7.87897 16.11475 8.47654 0.049282 -0.073904 0.021013 3.83198 3.65214 8.47654 -0.049282 0.073904 0.021013 4.10686 3.73958 20.67501 0.037143 0.053723 -0.010736 7.60409 16.02732 20.67501 -0.037143 -0.053723 -0.010736 6.67386 6.19317 16.48242 0.028225 -0.140291 0.091342 5.03709 13.57372 16.48242 -0.028225 0.140291 0.091342 5.07894 13.52358 12.58770 0.098798 -0.078145 0.065015 6.63201 6.24332 12.58770 -0.098798 0.078145 0.065015 3.35111 18.13340 12.27869 -0.013112 -0.095582 0.043780 8.35984 1.63350 12.27869 0.013112 0.095582 0.043780 8.60187 1.37364 16.69643 0.014829 -0.081653 -0.050204 3.10908 18.39325 16.69643 -0.014829 0.081653 -0.050204 2.29158 8.30047 20.48838 -0.142268 -0.092615 -0.071928 9.41937 11.46643 20.48838 0.142268 0.092615 -0.071928 9.73726 11.12056 8.65652 -0.018843 -0.086565 -0.027393 1.97370 8.64634 8.65652 0.018843 0.086565 -0.027393 4.35310 19.14979 12.93828 -0.206751 0.229971 0.208699 7.35785 0.61711 12.93828 0.206751 -0.229971 0.208699 7.07963 1.17346 16.40463 0.032019 0.013058 -0.102152 4.63132 18.59343 16.40463 -0.032019 -0.013058 -0.102152 3.58886 8.99726 20.91447 0.098363 0.070105 0.018592 8.12209 10.76964 20.91447 -0.098363 -0.070105 0.018592 8.23462 11.10802 8.28757 0.075232 -0.014909 -0.046615 3.47634 8.65888 8.28757 -0.075232 0.014909 -0.046615 7.62557 18.83595 8.75496 -0.013236 -0.027723 0.005911 4.08539 0.93095 8.75496 0.013236 0.027723 0.005911 3.85310 1.19512 20.32843 0.128516 0.102438 -0.022163 7.85785 18.57178 20.32843 -0.128516 -0.102438 -0.022163 6.63041 8.88112 16.92826 0.010946 0.060010 -0.065410 5.08054 10.88578 16.92826 -0.010946 -0.060010 -0.065410 5.10568 11.05587 12.50225 0.080501 -0.007145 -0.090465 6.60527 8.71103 12.50225 -0.080501 0.007145 -0.090465 9.08078 18.56706 8.25583 -0.077321 0.037692 -0.014538 2.63017 1.19984 8.25583 0.077321 -0.037692 -0.014538 2.31299 1.04842 20.80274 -0.000543 -0.061581 -0.005766 9.39796 18.71848 20.80274 0.000543 0.061581 -0.005766 8.11674 8.71398 16.39079 -0.059576 -0.062696 -0.049012 3.59421 11.05292 16.39079 0.059576 0.062696 -0.049012 3.65787 10.70580 12.90198 0.026236 -0.147065 0.000049 8.05308 9.06109 12.90198 -0.026236 0.147065 0.000049 4.76006 15.88992 8.50020 0.028793 0.029308 0.042768 6.95089 3.87697 8.50020 -0.028793 -0.029308 0.042768 6.88969 4.11220 20.57523 0.036332 0.011766 0.121827 4.82126 15.65470 20.57523 -0.036332 -0.011766 0.121827 3.78608 5.94856 16.55988 0.036331 0.008580 -0.029989 7.92487 13.81834 16.55988 -0.036331 -0.008580 -0.029989 7.90734 13.83191 12.54092 0.009096 0.058979 0.153432 3.80361 5.93499 12.54092 -0.009096 -0.058979 0.153432 4.68830 16.76441 9.79255 0.078047 -0.062171 -0.011137 7.02266 3.00248 9.79255 -0.078047 0.062171 -0.011137 7.21622 2.93518 19.57356 0.039602 0.003765 0.038716 4.49473 16.83172 19.57356 -0.039602 -0.003765 0.038716 3.64507 6.86524 17.81895 0.076753 0.021269 0.024554 8.06588 12.90166 17.81895 -0.076753 -0.021269 0.024554 8.24336 12.89045 11.35127 0.101691 -0.209612 -0.056942 3.46760 6.87645 11.35127 -0.101691 0.209612 -0.056942 8.33564 6.01105 6.37846 -0.028344 -0.081961 0.022634 3.37532 13.75584 6.37846 0.028344 0.081961 0.022634 9.41773 15.86697 14.62119 -0.017389 0.060102 -0.024924 2.29322 3.89993 14.62119 0.017389 -0.060102 -0.024924 9.53463 6.89970 6.93995 0.048160 -0.032625 -0.155720 2.17633 12.86719 6.93995 -0.048160 0.032625 -0.155720 10.76472 16.65399 14.91425 0.005442 0.015855 -0.112071 0.94623 3.11290 14.91425 -0.005442 -0.015855 -0.112071 ----------------------------------------------------------------------------------- total drift: -0.000002 -0.000000 -0.262338 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.2092858711 eV energy without entropy= -1370.2092858711 energy(sigma->0) = -1370.20928587 d Force = 0.1193773E-01[ 0.113E-02, 0.227E-01] d Energy = 0.1199264E-01-0.549E-04 d Force = 0.1689775E+02[ 0.170E+02, 0.168E+02] d Ewald = 0.1689776E+02-0.628E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3841319E-01 (-0.2828025E+01) number of electron 1119.9999937 magnetization augmentation part 70.0010617 magnetization free energy = -0.134837257398E+04 energy without entropy= -0.134837257398E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5722509E-01 (-0.6416251E-01) number of electron 1119.9999937 magnetization augmentation part 70.0117443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9753 0.9753 free energy = -0.134842979907E+04 energy without entropy= -0.134842979907E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4332053E-02 (-0.1494896E-02) number of electron 1119.9999937 magnetization augmentation part 70.0059049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4569 1.0331 1.8807 free energy = -0.134842546702E+04 energy without entropy= -0.134842546702E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1083595E-02 (-0.1284682E-02) number of electron 1119.9999937 magnetization augmentation part 70.0019775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3697 2.1522 0.9785 0.9785 free energy = -0.134842438342E+04 energy without entropy= -0.134842438342E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.7561178E-04 (-0.2483807E-03) number of electron 1119.9999937 magnetization augmentation part 70.0032176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3339 2.3558 1.0545 1.0545 0.8707 free energy = -0.134842430781E+04 energy without entropy= -0.134842430781E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1346465E-04 (-0.5718486E-04) number of electron 1119.9999937 magnetization augmentation part 70.0032176 magnetization free energy = -0.134842429434E+04 energy without entropy= -0.134842429434E+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 -39.7542 2 -39.7542 3 -38.1466 4 -38.1466 5 -39.4485 6 -39.4485 7 -37.6930 8 -37.6930 9 -38.1051 10 -38.1051 11 -36.9106 12 -36.9106 13 -36.7105 14 -36.7105 15 -38.6786 16 -38.6786 17 -41.9048 18 -44.1729 19 -43.6369 20 -41.6792 21 -42.5178 22 -42.5178 23 -41.0080 24 -41.0080 25 -42.3381 26 -42.3381 27 -40.9746 28 -40.9746 29 -40.5610 30 -40.5610 31 -42.7885 32 -42.7885 33 -98.2458 34 -98.2458 35 -97.3633 36 -97.3633 37 -96.0123 38 -96.0123 39 -99.2572 40 -99.2572 41 -98.6310 42 -98.6310 43 -95.9595 44 -95.9595 45 -96.8316 46 -96.8316 47 -98.1548 48 -98.1548 49 -97.4028 50 -97.4028 51 -96.3909 52 -96.3909 53 -96.5902 54 -96.5902 55 -95.8236 56 -95.8236 57 -96.0962 58 -96.0962 59 -95.7002 60 -95.7002 61 -94.1508 62 -94.1508 63 -97.2637 64 -97.2637 65 -78.1290 66 -78.1290 67 -75.7530 68 -75.7530 69 -76.3439 70 -76.3439 71 -77.8286 72 -77.8286 73 -77.8542 74 -77.8542 75 -76.7972 76 -76.7972 77 -75.7760 78 -75.7760 79 -78.6812 80 -78.6812 81 -77.7523 82 -77.7523 83 -76.8612 84 -76.8612 85 -75.7063 86 -75.7063 87 -78.7560 88 -78.7560 89 -77.7234 90 -77.7234 91 -77.1882 92 -77.1882 93 -75.2037 94 -75.2037 95 -79.1714 96 -79.1714 97 -78.5519 98 -78.5519 99 -75.3189 100 -75.3189 101 -76.6750 102 -76.6750 103 -77.7072 104 -77.7072 105 -78.2598 106 -78.2598 107 -75.9006 108 -75.9006 109 -76.4619 110 -76.4619 111 -77.8933 112 -77.8933 113 -77.8472 114 -77.8472 115 -76.9368 116 -76.9368 117 -75.7355 118 -75.7355 119 -78.8394 120 -78.8394 121 -78.0358 122 -78.0358 123 -75.3649 124 -75.3649 125 -76.1806 126 -76.1806 127 -77.4635 128 -77.4635 129 -79.8280 130 -79.8280 131 -77.7298 132 -77.7298 133 -79.6287 134 -79.6287 135 -77.4849 136 -77.4849 137 -78.9144 138 -78.9144 139 -76.9285 140 -76.9285 141 -77.4441 142 -77.4441 143 -77.9276 144 -77.9276 145 -77.6104 146 -77.6104 147 -77.6425 148 -77.6425 149 -75.8032 150 -75.8032 151 -79.1806 152 -79.1806 153 -78.9725 154 -78.9725 155 -76.8555 156 -76.8555 157 -77.5937 158 -77.5937 159 -78.4495 160 -78.4495 161 -78.7492 162 -78.7492 163 -77.2546 164 -77.2546 165 -77.2550 166 -77.2550 167 -78.2119 168 -78.2119 169 -79.0532 170 -79.0532 171 -77.5056 172 -77.5056 173 -42.9043 174 -42.9043 175 -41.3478 176 -41.3478 177 -43.3916 178 -43.3916 179 -41.0605 180 -41.0605 181 -42.4146 182 -42.4146 183 -40.6098 184 -40.6098 185 -43.2982 186 -43.2982 187 -40.9383 188 -40.9383 189 -42.4713 190 -42.4713 191 -39.2713 192 -39.2713 193 -40.8033 194 -40.8033 195 -41.0602 196 -41.0602 197 -42.0542 198 -42.0542 199 -41.1922 200 -41.1922 201 -41.0609 202 -41.0609 203 -41.1728 204 -41.1728 205 -40.9621 206 -40.9621 207 -40.9724 208 -40.9724 209 -39.1203 210 -39.1203 211 -42.6747 212 -42.6747 213 -41.1805 214 -41.1805 215 -41.0926 216 -41.0926 217 -39.2075 218 -39.2075 219 -42.6476 220 -42.6476 221 -42.6724 222 -42.6724 223 -40.9275 224 -40.9275 225 -41.1753 226 -41.1753 227 -42.1025 228 -42.1025 229 -42.3237 230 -42.3237 231 -39.7569 232 -39.7569 233 -41.1024 234 -41.1024 235 -41.8607 236 -41.8607 237 -42.2544 238 -42.2544 239 -41.4053 240 -41.4053 241 -40.9361 242 -40.9361 243 -41.4263 244 -41.4263 245 -42.1924 246 -42.1924 247 -40.0633 248 -40.0633 249 -40.5461 250 -40.5461 251 -41.6963 252 -41.6963 253 -42.6627 254 -42.6627 255 -41.1519 256 -41.1519 257 -42.5211 258 -42.5211 259 -40.7731 260 -40.7731 E-fermi : -1.4025 XC(G=0): -5.0814 alpha+bet : -4.2727 Fermi energy: -1.4024609949 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.4712 2.00000 2 -32.4712 2.00000 3 -32.1766 2.00000 4 -32.1766 2.00000 5 -31.4084 2.00000 6 -31.4084 2.00000 7 -30.8602 2.00000 8 -30.8602 2.00000 9 -30.8394 2.00000 10 -30.8394 2.00000 11 -30.4264 2.00000 12 -30.4264 2.00000 13 -29.6470 2.00000 14 -29.6470 2.00000 15 -29.4368 2.00000 16 -29.4368 2.00000 17 -27.7306 2.00000 18 -27.6738 2.00000 19 -27.0783 2.00000 20 -27.0360 2.00000 21 -26.6767 2.00000 22 -26.6104 2.00000 23 -26.5589 2.00000 24 -26.4924 2.00000 25 -25.8002 2.00000 26 -25.7279 2.00000 27 -25.2542 2.00000 28 -25.1853 2.00000 29 -24.4101 2.00000 30 -24.3971 2.00000 31 -24.3826 2.00000 32 -24.3705 2.00000 33 -24.3626 2.00000 34 -24.3447 2.00000 35 -24.3404 2.00000 36 -24.3203 2.00000 37 -23.9228 2.00000 38 -23.9073 2.00000 39 -23.6819 2.00000 40 -23.6307 2.00000 41 -23.6302 2.00000 42 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0.014309 0.079644 0.173817 3.81085 19.08832 16.65281 -0.014309 -0.079644 0.173817 2.75044 9.17783 20.42494 0.036403 0.006215 0.086528 8.96051 10.58907 20.42494 -0.036403 -0.006215 0.086528 8.97603 10.50413 8.55968 0.026102 0.063613 0.037647 2.73492 9.26276 8.55968 -0.026102 -0.063613 0.037647 8.50697 19.25248 8.68955 -0.030806 -0.075025 -0.069618 3.20398 0.51441 8.68955 0.030806 0.075025 -0.069618 3.09519 0.59329 20.37178 -0.007991 0.136228 -0.019392 8.61576 19.17361 20.37178 0.007991 -0.136228 -0.019392 7.45466 9.36788 16.70847 0.044977 -0.069341 0.087034 4.25629 10.39902 16.70847 -0.044977 0.069341 0.087034 4.30898 10.60025 12.17482 -0.008747 0.032130 0.123110 7.40197 9.16665 12.17482 0.008747 -0.032130 0.123110 4.99444 15.89240 9.46210 0.013797 -0.048824 0.023474 6.71652 3.87450 9.46210 -0.013797 0.048824 0.023474 6.71717 3.79955 19.67852 -0.086853 -0.014145 -0.041569 4.99379 15.96734 19.67852 0.086853 0.014145 -0.041569 3.93339 5.96701 17.53405 0.011417 -0.049389 0.036271 7.77757 13.79989 17.53405 -0.011417 0.049389 0.036271 7.83854 13.76322 11.55013 -0.051150 0.022773 -0.073424 3.87241 6.00367 11.55013 0.051150 -0.022773 -0.073424 8.65000 6.93826 6.47741 -0.047043 0.084393 0.084406 3.06095 12.82864 6.47741 0.047043 -0.084393 0.084406 9.91425 16.69392 14.39097 -0.073182 0.029375 0.028099 1.79670 3.07298 14.39097 0.073182 -0.029375 0.028099 3.85225 18.00143 6.23754 0.069733 0.065528 0.013743 7.85870 1.76547 6.23754 -0.069733 -0.065528 0.013743 3.04770 8.12554 14.45844 0.098802 0.045257 -0.018561 8.66325 11.64136 14.45844 -0.098802 -0.045257 -0.018561 4.54918 19.36537 6.58560 0.032096 -0.038937 -0.040583 7.16177 0.40152 6.58560 -0.032096 0.038937 -0.040583 3.54386 9.33544 15.31738 0.037265 -0.000137 -0.000832 8.16710 10.43146 15.31738 -0.037265 0.000137 -0.000832 7.91194 8.33258 6.21132 0.074030 -0.133606 -0.052193 3.79901 11.43432 6.21132 -0.074030 0.133606 -0.052193 9.19202 18.19771 14.36697 -0.011485 0.051257 0.011067 2.51893 1.56919 14.36697 0.011485 -0.051257 0.011067 8.28465 9.72592 6.75275 0.137054 0.071666 0.006056 3.42630 10.04098 6.75275 -0.137054 -0.071666 0.006056 9.43973 19.42949 15.28575 0.024514 0.115489 -0.064183 2.27122 0.33741 15.28575 -0.024514 -0.115489 -0.064183 8.65252 14.80295 8.94060 -0.037990 0.015037 -0.016383 3.05843 4.96395 8.94060 0.037990 -0.015037 -0.016383 3.21890 4.98904 20.23117 -0.019915 0.002907 0.016109 8.49205 14.77786 20.23117 0.019915 -0.002907 0.016109 7.57878 4.93388 16.85237 -0.039626 -0.030048 0.066685 4.13217 14.83301 16.85237 0.039626 0.030048 0.066685 4.31048 14.78229 12.02459 -0.107964 0.091465 0.043498 7.40047 4.98461 12.02459 0.107964 -0.091465 0.043498 7.89049 16.11384 8.47791 0.033900 -0.091519 0.039531 3.82046 3.65305 8.47791 -0.033900 0.091519 0.039531 4.11185 3.74397 20.67706 0.075073 -0.016589 0.085382 7.59910 16.02293 20.67706 -0.075073 0.016589 0.085382 6.67864 6.18647 16.48167 0.007906 -0.044515 -0.010807 5.03232 13.58043 16.48167 -0.007906 0.044515 -0.010807 5.08277 13.52066 12.58952 0.084699 -0.059671 0.064856 6.62818 6.24623 12.58952 -0.084699 0.059671 0.064856 3.35725 18.13126 12.27956 0.026547 -0.008962 0.053005 8.35370 1.63564 12.27956 -0.026547 0.008962 0.053005 8.60798 1.36637 16.69153 0.009784 -0.063287 -0.040155 3.10297 18.40053 16.69153 -0.009784 0.063287 -0.040155 2.29226 8.29944 20.48974 -0.079282 -0.045242 -0.054522 9.41869 11.46745 20.48974 0.079282 0.045242 -0.054522 9.74726 11.10743 8.65410 -0.028233 -0.092047 -0.027261 1.96370 8.65946 8.65410 0.028233 0.092047 -0.027261 4.33177 19.17315 12.95335 -0.207264 0.220552 0.212286 7.37918 0.59375 12.95335 0.207264 -0.220552 0.212286 7.08130 1.18382 16.40370 0.029188 0.018606 -0.092073 4.62965 18.58308 16.40370 -0.029188 -0.018606 -0.092073 3.59484 9.00036 20.91528 0.074885 0.037748 0.026110 8.11611 10.76654 20.91528 -0.074885 -0.037748 0.026110 8.24336 11.11603 8.28412 0.139591 -0.080593 -0.013796 3.46759 8.65087 8.28412 -0.139591 0.080593 -0.013796 7.62030 18.84356 8.75777 0.056547 0.014142 0.005151 4.09066 0.92334 8.75777 -0.056547 -0.014142 0.005151 3.85261 1.20171 20.32907 -0.053647 -0.022415 -0.009145 7.85835 18.56519 20.32907 0.053647 0.022415 -0.009145 6.62685 8.88914 16.93017 0.001442 0.036569 -0.066702 5.08410 10.87775 16.93017 -0.001442 -0.036569 -0.066702 5.10796 11.05528 12.50259 0.032287 -0.022339 -0.099424 6.60299 8.71162 12.50259 -0.032287 0.022339 -0.099424 9.07322 18.56449 8.25514 -0.147402 0.152434 0.046611 2.63773 1.20241 8.25514 0.147402 -0.152434 0.046611 2.30615 1.05060 20.80049 0.009902 -0.028455 0.017253 9.40481 18.71629 20.80049 -0.009902 0.028455 0.017253 8.11345 8.70542 16.39251 -0.116362 -0.010414 -0.037413 3.59750 11.06148 16.39251 0.116362 0.010414 -0.037413 3.66253 10.69350 12.90651 -0.002200 -0.130169 0.051790 8.04842 9.07340 12.90651 0.002200 0.130169 0.051790 4.75816 15.89552 8.50144 0.021737 0.026703 0.005372 6.95279 3.87138 8.50144 -0.021737 -0.026703 0.005372 6.89114 4.11555 20.57818 0.025784 -0.025810 0.025759 4.81981 15.65135 20.57818 -0.025784 0.025810 0.025759 3.78807 5.94869 16.56263 0.034576 0.011681 -0.030852 7.92288 13.81821 16.56263 -0.034576 -0.011681 -0.030852 7.90854 13.83055 12.54527 -0.004234 0.058696 0.017026 3.80241 5.93634 12.54527 0.004234 -0.058696 0.017026 4.69476 16.76523 9.79550 0.051303 0.012637 0.015828 7.01619 3.00166 9.79550 -0.051303 -0.012637 0.015828 7.21439 2.93360 19.57890 0.069944 -0.045685 0.028448 4.49657 16.83330 19.57890 -0.069944 0.045685 0.028448 3.65411 6.86580 17.82249 0.075200 0.030623 0.022615 8.05684 12.90110 17.82249 -0.075200 -0.030623 0.022615 8.24570 12.88869 11.35096 0.036176 -0.093092 -0.034573 3.46525 6.87821 11.35096 -0.036176 0.093092 -0.034573 8.33319 6.01207 6.37732 -0.050603 -0.173521 0.013964 3.37776 13.75483 6.37732 0.050603 0.173521 0.013964 9.41387 15.87239 14.62411 -0.034070 0.022052 -0.017470 2.29708 3.89450 14.62411 0.034070 -0.022052 -0.017470 9.52803 6.90628 6.93461 0.056284 -0.052179 -0.144588 2.18292 12.86062 6.93461 -0.056284 0.052179 -0.144588 10.76246 16.65748 14.91769 -0.013726 0.007047 -0.126382 0.94849 3.10942 14.91769 0.013726 -0.007047 -0.126382 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000000 -0.060364 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.2964334459 eV energy without entropy= -1370.2964334459 energy(sigma->0) = -1370.29643345 d Force = 0.8746364E-01[ 0.526E-01, 0.122E+00] d Energy = 0.8714757E-01 0.316E-03 d Force = 0.4245363E+02[ 0.428E+02, 0.421E+02] d Ewald = 0.4245321E+02 0.424E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.087148 1 .order -0.087464 -0.122340 -0.052587 (g-gl).g = 0.287E+00 g.g = 0.303E+00 gl.gl = 0.385E+00 g(Force) = 0.303E+00 g(Stress)= 0.000E+00 ortho = 0.636E-02 gamma = 0.74639 trial = 0.39772 opt step = 0.69757 (harmonic = 0.69757) maximal distance =0.04370320 next E = -1370.316573 (d E = -0.10729) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.6686849E-02 (-0.1607429E+01) number of electron 1119.9999914 magnetization augmentation part 69.9910492 magnetization free energy = -0.134841762096E+04 energy without entropy= -0.134841762096E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3240502E-01 (-0.3641297E-01) number of electron 1119.9999915 magnetization augmentation part 69.9988995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9854 0.9854 free energy = -0.134845002598E+04 energy without entropy= -0.134845002598E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2522446E-02 (-0.8483012E-03) number of electron 1119.9999915 magnetization augmentation part 69.9951159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 1.0314 1.8770 free energy = -0.134844750353E+04 energy without entropy= -0.134844750353E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6985924E-03 (-0.7086020E-03) number of electron 1119.9999915 magnetization augmentation part 69.9924227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 2.1567 0.9751 0.9751 free energy = -0.134844680494E+04 energy without entropy= -0.134844680494E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.4008962E-04 (-0.1392892E-03) number of electron 1119.9999915 magnetization augmentation part 69.9932900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3286 2.3413 1.0511 1.0511 0.8709 free energy = -0.134844676485E+04 energy without entropy= -0.134844676485E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1129527E-04 (-0.3404176E-04) number of electron 1119.9999915 magnetization augmentation part 69.9932900 magnetization free energy = -0.134844675356E+04 energy without entropy= -0.134844675356E+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 -39.7503 2 -39.7503 3 -38.1297 4 -38.1297 5 -39.4350 6 -39.4350 7 -37.6744 8 -37.6744 9 -38.0874 10 -38.0874 11 -36.9018 12 -36.9018 13 -36.7152 14 -36.7152 15 -38.6634 16 -38.6634 17 -41.9056 18 -44.1746 19 -43.6162 20 -41.6696 21 -42.5045 22 -42.5045 23 -40.9921 24 -40.9921 25 -42.3263 26 -42.3263 27 -40.9675 28 -40.9675 29 -40.5948 30 -40.5948 31 -42.7729 32 -42.7729 33 -98.2349 34 -98.2349 35 -97.3518 36 -97.3518 37 -96.0479 38 -96.0479 39 -99.2418 40 -99.2418 41 -98.6169 42 -98.6169 43 -95.9715 44 -95.9715 45 -96.8410 46 -96.8410 47 -98.1451 48 -98.1451 49 -97.3871 50 -97.3871 51 -96.3784 52 -96.3784 53 -96.5898 54 -96.5898 55 -95.8047 56 -95.8047 57 -96.0703 58 -96.0703 59 -95.6841 60 -95.6841 61 -94.1726 62 -94.1726 63 -97.2486 64 -97.2486 65 -78.0963 66 -78.0963 67 -75.7658 68 -75.7658 69 -76.3843 70 -76.3843 71 -77.8123 72 -77.8123 73 -77.8424 74 -77.8424 75 -76.7677 76 -76.7677 77 -75.8017 78 -75.8017 79 -78.6470 80 -78.6470 81 -77.7504 82 -77.7504 83 -76.8572 84 -76.8572 85 -75.7391 86 -75.7391 87 -78.7302 88 -78.7302 89 -77.7093 90 -77.7093 91 -77.1733 92 -77.1733 93 -75.2854 94 -75.2854 95 -79.1532 96 -79.1532 97 -78.5409 98 -78.5409 99 -75.3591 100 -75.3591 101 -76.6589 102 -76.6589 103 -77.6871 104 -77.6871 105 -78.2397 106 -78.2397 107 -75.9020 108 -75.9020 109 -76.4839 110 -76.4839 111 -77.8818 112 -77.8818 113 -77.8328 114 -77.8328 115 -76.9300 116 -76.9300 117 -75.7309 118 -75.7309 119 -78.8505 120 -78.8505 121 -78.0331 122 -78.0331 123 -75.3499 124 -75.3499 125 -76.1661 126 -76.1661 127 -77.4728 128 -77.4728 129 -79.8047 130 -79.8047 131 -77.7202 132 -77.7202 133 -79.6291 134 -79.6291 135 -77.4901 136 -77.4901 137 -78.9012 138 -78.9012 139 -76.9155 140 -76.9155 141 -77.4321 142 -77.4321 143 -77.9112 144 -77.9112 145 -77.5839 146 -77.5839 147 -77.6344 148 -77.6344 149 -75.8431 150 -75.8431 151 -79.1799 152 -79.1799 153 -78.9667 154 -78.9667 155 -76.8544 156 -76.8544 157 -77.5976 158 -77.5976 159 -78.4322 160 -78.4322 161 -78.7374 162 -78.7374 163 -77.2431 164 -77.2431 165 -77.2538 166 -77.2538 167 -78.1786 168 -78.1786 169 -79.0336 170 -79.0336 171 -77.4961 172 -77.4961 173 -42.8570 174 -42.8570 175 -41.3331 176 -41.3331 177 -43.3521 178 -43.3521 179 -41.0613 180 -41.0613 181 -42.4659 182 -42.4659 183 -40.6027 184 -40.6027 185 -43.2861 186 -43.2861 187 -40.9384 188 -40.9384 189 -42.4638 190 -42.4638 191 -39.2487 192 -39.2487 193 -40.8090 194 -40.8090 195 -41.1033 196 -41.1033 197 -42.0376 198 -42.0376 199 -41.2049 200 -41.2049 201 -41.0797 202 -41.0797 203 -41.1467 204 -41.1467 205 -40.9162 206 -40.9162 207 -40.9716 208 -40.9716 209 -39.1432 210 -39.1432 211 -42.6721 212 -42.6721 213 -41.1414 214 -41.1414 215 -41.0834 216 -41.0834 217 -39.2569 218 -39.2569 219 -42.6227 220 -42.6227 221 -42.6511 222 -42.6511 223 -40.8859 224 -40.8859 225 -41.1860 226 -41.1860 227 -42.0775 228 -42.0775 229 -42.2854 230 -42.2854 231 -39.7689 232 -39.7689 233 -41.0886 234 -41.0886 235 -41.8513 236 -41.8513 237 -42.2512 238 -42.2512 239 -41.3775 240 -41.3775 241 -40.9358 242 -40.9358 243 -41.3624 244 -41.3624 245 -42.1943 246 -42.1943 247 -40.0653 248 -40.0653 249 -40.5517 250 -40.5517 251 -41.6440 252 -41.6440 253 -42.6646 254 -42.6646 255 -41.1536 256 -41.1536 257 -42.5097 258 -42.5097 259 -40.7568 260 -40.7568 E-fermi : -1.4017 XC(G=0): -5.0824 alpha+bet : -4.2727 Fermi energy: -1.4017157377 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.4670 2.00000 2 -32.4670 2.00000 3 -32.1633 2.00000 4 -32.1633 2.00000 5 -31.3934 2.00000 6 -31.3934 2.00000 7 -30.8433 2.00000 8 -30.8433 2.00000 9 -30.8218 2.00000 10 -30.8218 2.00000 11 -30.4078 2.00000 12 -30.4078 2.00000 13 -29.6383 2.00000 14 -29.6383 2.00000 15 -29.4418 2.00000 16 -29.4418 2.00000 17 -27.7038 2.00000 18 -27.6482 2.00000 19 -27.0408 2.00000 20 -26.9993 2.00000 21 -26.6705 2.00000 22 -26.6043 2.00000 23 -26.5498 2.00000 24 -26.4834 2.00000 25 -25.7704 2.00000 26 -25.6988 2.00000 27 -25.2528 2.00000 28 -25.1837 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11.75581 0.266304 -0.206223 -0.175171 6.75336 5.71241 11.75581 -0.266304 0.206223 -0.175171 3.67482 19.07199 12.22765 -0.046119 -0.045119 0.050684 8.03613 0.69491 12.22765 0.046119 0.045119 0.050684 7.89724 0.68113 16.65391 0.036926 0.052232 0.180901 3.81372 19.08577 16.65391 -0.036926 -0.052232 0.180901 2.75383 9.17701 20.42697 -0.013780 -0.012568 0.072943 8.95712 10.58989 20.42697 0.013780 0.012568 0.072943 8.97822 10.50118 8.55521 -0.022240 0.123053 0.029156 2.73273 9.26571 8.55521 0.022240 -0.123053 0.029156 8.50508 19.25707 8.69009 -0.031436 -0.196875 -0.120404 3.20588 0.50982 8.69009 0.031436 0.196875 -0.120404 3.09190 0.59665 20.37292 0.127298 0.207498 -0.040444 8.61905 19.17025 20.37292 -0.127298 -0.207498 -0.040444 7.45521 9.36700 16.70851 0.096431 -0.102738 0.099457 4.25575 10.39990 16.70851 -0.096431 0.102738 0.099457 4.30840 10.60288 12.17443 0.036866 0.031435 0.088960 7.40256 9.16402 12.17443 -0.036866 -0.031435 0.088960 4.99555 15.89438 9.46157 0.043942 -0.112970 0.028365 6.71540 3.87251 9.46157 -0.043942 0.112970 0.028365 6.71474 3.79629 19.68184 -0.104415 0.070960 0.039218 4.99621 15.97061 19.68184 0.104415 -0.070960 0.039218 3.93568 5.96663 17.53590 0.011451 -0.055149 0.026806 7.77528 13.80027 17.53590 -0.011451 0.055149 0.026806 7.83678 13.76275 11.55049 0.018195 -0.064879 0.014066 3.87417 6.00415 11.55049 -0.018195 0.064879 0.014066 8.64157 6.93896 6.48073 -0.016437 0.149050 0.074514 3.06938 12.82794 6.48073 0.016437 -0.149050 0.074514 9.91236 16.69616 14.39293 -0.040030 0.075769 0.016695 1.79859 3.07073 14.39293 0.040030 -0.075769 0.016695 3.85177 18.00303 6.23300 0.048995 0.152079 0.004741 7.85918 1.76387 6.23300 -0.048995 -0.152079 0.004741 3.05415 8.13178 14.45303 0.099356 0.079471 -0.006706 8.65680 11.63512 14.45303 -0.099356 -0.079471 -0.006706 4.54973 19.36540 6.58699 -0.028767 -0.052036 -0.069587 7.16122 0.40150 6.58699 0.028767 0.052036 -0.069587 3.53335 9.33197 15.33616 0.080039 0.016063 0.035740 8.17760 10.43493 15.33616 -0.080039 -0.016063 0.035740 7.90939 8.33784 6.20829 0.128281 -0.290403 -0.040401 3.80156 11.42906 6.20829 -0.128281 0.290403 -0.040401 9.19582 18.20439 14.36344 -0.020475 0.080650 0.025597 2.51513 1.56251 14.36344 0.020475 -0.080650 0.025597 8.28534 9.72649 6.75696 0.138246 0.057097 0.005461 3.42561 10.04041 6.75696 -0.138246 -0.057097 0.005461 9.42941 19.42329 15.30376 0.057967 0.136883 -0.056211 2.28155 0.34361 15.30376 -0.057967 -0.136883 -0.056211 8.65655 14.79979 8.93835 -0.012721 -0.011467 -0.018956 3.05440 4.96711 8.93835 0.012721 0.011467 -0.018956 3.22175 4.99159 20.23392 0.010383 -0.041931 -0.012244 8.48921 14.77530 20.23392 -0.010383 0.041931 -0.012244 7.58206 4.93149 16.85048 0.018058 -0.076705 0.036795 4.12889 14.83541 16.85048 -0.018058 0.076705 0.036795 4.31494 14.77810 12.02302 -0.213761 0.204801 0.103299 7.39601 4.98880 12.02302 0.213761 -0.204801 0.103299 7.89918 16.11316 8.47895 0.022860 -0.106100 0.054421 3.81177 3.65374 8.47895 -0.022860 0.106100 0.054421 4.11561 3.74727 20.67861 0.104577 -0.069751 0.157814 7.59534 16.01962 20.67861 -0.104577 0.069751 0.157814 6.68223 6.18141 16.48111 -0.008351 0.029080 -0.090359 5.02872 13.58548 16.48111 0.008351 -0.029080 -0.090359 5.08567 13.51846 12.59089 0.073760 -0.046041 0.064713 6.62529 6.24844 12.59089 -0.073760 0.046041 0.064713 3.36189 18.12964 12.28021 0.055650 0.057629 0.060985 8.34906 1.63726 12.28021 -0.055650 -0.057629 0.060985 8.61258 1.36089 16.68784 0.001156 -0.053649 -0.033597 3.09837 18.40601 16.68784 -0.001156 0.053649 -0.033597 2.29278 8.29867 20.49076 -0.032483 -0.012016 -0.041594 9.41817 11.46823 20.49076 0.032483 0.012016 -0.041594 9.75480 11.09754 8.65227 -0.038533 -0.098740 -0.027882 1.95616 8.66936 8.65227 0.038533 0.098740 -0.027882 4.31569 19.19077 12.96471 -0.224754 0.206824 0.192503 7.39526 0.57613 12.96471 0.224754 -0.206824 0.192503 7.08256 1.19163 16.40300 0.030221 0.020593 -0.084702 4.62839 18.57527 16.40300 -0.030221 -0.020593 -0.084702 3.59934 9.00269 20.91590 0.055438 0.013368 0.031157 8.11161 10.76420 20.91590 -0.055438 -0.013368 0.031157 8.24995 11.12207 8.28152 0.188587 -0.132797 0.010684 3.46101 8.64483 8.28152 -0.188587 0.132797 0.010684 7.61632 18.84929 8.75989 0.109090 0.044882 0.003937 4.09463 0.91760 8.75989 -0.109090 -0.044882 0.003937 3.85223 1.20667 20.32955 -0.187411 -0.113598 -0.000403 7.85872 18.56023 20.32955 0.187411 0.113598 -0.000403 6.62417 8.89519 16.93162 -0.002839 0.020295 -0.069679 5.08678 10.87171 16.93162 0.002839 -0.020295 -0.069679 5.10967 11.05484 12.50284 -0.003771 -0.033891 -0.106407 6.60128 8.71206 12.50284 0.003771 0.033891 -0.106407 9.06751 18.56255 8.25461 -0.198398 0.238903 0.091742 2.64344 1.20435 8.25461 0.198398 -0.238903 0.091742 2.30098 1.05225 20.79879 0.017775 -0.003475 0.033745 9.40997 18.71464 20.79879 -0.017775 0.003475 0.033745 8.11098 8.69897 16.39381 -0.160360 0.030224 -0.029379 3.59998 11.06793 16.39381 0.160360 -0.030224 -0.029379 3.66605 10.68422 12.90994 -0.018244 -0.119115 0.084854 8.04491 9.08268 12.90994 0.018244 0.119115 0.084854 4.75673 15.89973 8.50237 0.016362 0.024989 -0.022461 6.95422 3.86716 8.50237 -0.016362 -0.024989 -0.022461 6.89224 4.11807 20.58040 0.016980 -0.056353 -0.048439 4.81871 15.64883 20.58040 -0.016980 0.056353 -0.048439 3.78958 5.94878 16.56471 0.032993 0.013410 -0.032848 7.92137 13.81811 16.56471 -0.032993 -0.013410 -0.032848 7.90945 13.82953 12.54855 -0.014777 0.058410 -0.084155 3.80151 5.93737 12.54855 0.014777 -0.058410 -0.084155 4.69964 16.76585 9.79773 0.032493 0.068617 0.036461 7.01131 3.00104 9.79773 -0.032493 -0.068617 0.036461 7.21300 2.93241 19.58293 0.092803 -0.082399 0.020081 4.49795 16.83449 19.58293 -0.092803 0.082399 0.020081 3.66093 6.86622 17.82516 0.074653 0.035189 0.019681 8.05002 12.90067 17.82516 -0.074653 -0.035189 0.019681 8.24747 12.88737 11.35074 -0.013192 -0.007182 -0.018279 3.46349 6.87953 11.35074 0.013192 0.007182 -0.018279 8.33135 6.01284 6.37647 -0.066006 -0.240611 0.006579 3.37960 13.75406 6.37647 0.066006 0.240611 0.006579 9.41096 15.87648 14.62631 -0.046716 -0.006285 -0.012140 2.30000 3.89042 14.62631 0.046716 0.006285 -0.012140 9.52305 6.91123 6.93058 0.060608 -0.065472 -0.137427 2.18790 12.85567 6.93058 -0.060608 0.065472 -0.137427 10.76075 16.66010 14.92027 -0.027864 0.000180 -0.137197 0.95020 3.10680 14.92027 0.027864 -0.000180 -0.137197 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000000 0.142980 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.3165440448 eV energy without entropy= -1370.3165440448 energy(sigma->0) = -1370.31654404 d Force = 0.2010530E-01[ 0.564E-03, 0.396E-01] d Energy = 0.2011060E-01-0.530E-05 d Force = 0.3241805E+02[ 0.326E+02, 0.322E+02] d Ewald = 0.3241803E+02 0.164E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3905094E-01 (-0.2532342E+01) number of electron 1119.9999889 magnetization augmentation part 69.9815672 magnetization free energy = -0.134848581579E+04 energy without entropy= -0.134848581579E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5146255E-01 (-0.5704750E-01) number of electron 1119.9999889 magnetization augmentation part 69.9895478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9947 0.9947 free energy = -0.134853727834E+04 energy without entropy= -0.134853727834E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3242456E-02 (-0.1293665E-02) number of electron 1119.9999889 magnetization augmentation part 69.9847248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4552 1.0503 1.8601 free energy = -0.134853403589E+04 energy without entropy= -0.134853403589E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.7076453E-03 (-0.9155381E-03) number of electron 1119.9999889 magnetization augmentation part 69.9816872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3579 2.0890 0.9924 0.9924 free energy = -0.134853332824E+04 energy without entropy= -0.134853332824E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4925387E-05 (-0.1918792E-03) number of electron 1119.9999889 magnetization augmentation part 69.9826367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3560 2.4649 1.0638 1.0638 0.8314 free energy = -0.134853332332E+04 energy without entropy= -0.134853332332E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.1879309E-04 (-0.3292918E-04) number of electron 1119.9999889 magnetization augmentation part 69.9826367 magnetization free energy = -0.134853334211E+04 energy without entropy= -0.134853334211E+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 -39.7349 2 -39.7349 3 -38.1220 4 -38.1220 5 -39.4189 6 -39.4189 7 -37.6748 8 -37.6748 9 -38.0772 10 -38.0772 11 -36.9085 12 -36.9085 13 -36.7277 14 -36.7277 15 -38.6414 16 -38.6414 17 -41.9144 18 -44.1214 19 -43.6428 20 -41.6867 21 -42.4802 22 -42.4802 23 -40.9853 24 -40.9853 25 -42.3332 26 -42.3332 27 -40.9614 28 -40.9614 29 -40.6148 30 -40.6148 31 -42.7868 32 -42.7868 33 -98.2386 34 -98.2386 35 -97.3332 36 -97.3332 37 -96.0640 38 -96.0640 39 -99.2236 40 -99.2236 41 -98.6127 42 -98.6127 43 -95.9981 44 -95.9981 45 -96.8485 46 -96.8485 47 -98.1470 48 -98.1470 49 -97.3722 50 -97.3722 51 -96.3753 52 -96.3753 53 -96.5888 54 -96.5888 55 -95.8020 56 -95.8020 57 -96.0680 58 -96.0680 59 -95.6807 60 -95.6807 61 -94.1892 62 -94.1892 63 -97.2310 64 -97.2310 65 -78.0893 66 -78.0893 67 -75.7812 68 -75.7812 69 -76.3576 70 -76.3576 71 -77.8223 72 -77.8223 73 -77.8466 74 -77.8466 75 -76.7609 76 -76.7609 77 -75.8374 78 -75.8374 79 -78.6682 80 -78.6682 81 -77.7469 82 -77.7469 83 -76.8245 84 -76.8245 85 -75.7371 86 -75.7371 87 -78.7214 88 -78.7214 89 -77.7110 90 -77.7110 91 -77.1539 92 -77.1539 93 -75.2610 94 -75.2610 95 -79.0995 96 -79.0995 97 -78.5638 98 -78.5638 99 -75.3725 100 -75.3725 101 -76.6586 102 -76.6586 103 -77.7039 104 -77.7039 105 -78.2189 106 -78.2189 107 -75.9079 108 -75.9079 109 -76.4817 110 -76.4817 111 -77.8777 112 -77.8777 113 -77.8415 114 -77.8415 115 -76.9145 116 -76.9145 117 -75.7863 118 -75.7863 119 -78.8126 120 -78.8126 121 -78.0107 122 -78.0107 123 -75.4035 124 -75.4035 125 -76.2197 126 -76.2197 127 -77.4624 128 -77.4624 129 -79.8079 130 -79.8079 131 -77.7273 132 -77.7273 133 -79.5927 134 -79.5927 135 -77.5146 136 -77.5146 137 -78.8886 138 -78.8886 139 -76.9085 140 -76.9085 141 -77.4290 142 -77.4290 143 -77.8715 144 -77.8715 145 -77.5716 146 -77.5716 147 -77.6346 148 -77.6346 149 -75.8424 150 -75.8424 151 -79.2012 152 -79.2012 153 -78.9914 154 -78.9914 155 -76.8535 156 -76.8535 157 -77.6207 158 -77.6207 159 -78.4382 160 -78.4382 161 -78.7194 162 -78.7194 163 -77.2357 164 -77.2357 165 -77.2625 166 -77.2625 167 -78.1480 168 -78.1480 169 -79.0206 170 -79.0206 171 -77.4958 172 -77.4958 173 -42.8741 174 -42.8741 175 -41.3620 176 -41.3620 177 -43.3619 178 -43.3619 179 -41.0297 180 -41.0297 181 -42.3956 182 -42.3956 183 -40.6337 184 -40.6337 185 -43.2437 186 -43.2437 187 -40.9277 188 -40.9277 189 -42.4570 190 -42.4570 191 -39.2361 192 -39.2361 193 -40.8203 194 -40.8203 195 -41.0366 196 -41.0366 197 -42.0478 198 -42.0478 199 -41.1403 200 -41.1403 201 -41.0756 202 -41.0756 203 -41.0932 204 -41.0932 205 -40.9039 206 -40.9039 207 -40.9964 208 -40.9964 209 -39.1333 210 -39.1333 211 -42.7140 212 -42.7140 213 -41.0967 214 -41.0967 215 -41.0716 216 -41.0716 217 -39.2469 218 -39.2469 219 -42.6573 220 -42.6573 221 -42.6913 222 -42.6913 223 -40.9240 224 -40.9240 225 -41.2154 226 -41.2154 227 -42.0961 228 -42.0961 229 -42.3541 230 -42.3541 231 -39.7700 232 -39.7700 233 -41.1271 234 -41.1271 235 -41.8594 236 -41.8594 237 -42.2358 238 -42.2358 239 -41.3704 240 -41.3704 241 -40.9367 242 -40.9367 243 -41.3127 244 -41.3127 245 -42.1669 246 -42.1669 247 -40.0350 248 -40.0350 249 -40.5532 250 -40.5532 251 -41.6008 252 -41.6008 253 -42.5983 254 -42.5983 255 -41.1551 256 -41.1551 257 -42.5047 258 -42.5047 259 -40.7634 260 -40.7634 E-fermi : -1.3996 XC(G=0): -5.0795 alpha+bet : -4.2727 Fermi energy: -1.3995960638 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.4515 2.00000 2 -32.4515 2.00000 3 -32.1479 2.00000 4 -32.1479 2.00000 5 -31.3716 2.00000 6 -31.3716 2.00000 7 -30.8356 2.00000 8 -30.8356 2.00000 9 -30.8117 2.00000 10 -30.8117 2.00000 11 -30.4083 2.00000 12 -30.4083 2.00000 13 -29.6451 2.00000 14 -29.6451 2.00000 15 -29.4547 2.00000 16 -29.4547 2.00000 17 -27.6735 2.00000 18 -27.6179 2.00000 19 -27.0126 2.00000 20 -26.9716 2.00000 21 -26.6739 2.00000 22 -26.6081 2.00000 23 -26.5578 2.00000 24 -26.4903 2.00000 25 -25.7450 2.00000 26 -25.6743 2.00000 27 -25.2496 2.00000 28 -25.1833 2.00000 29 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11.75596 0.155138 -0.120931 -0.092325 6.74700 5.71600 11.75596 -0.155138 0.120931 -0.092325 3.67292 19.07389 12.22769 -0.004784 -0.028273 0.100733 8.03803 0.69301 12.22769 0.004784 0.028273 0.100733 7.89432 0.68506 16.65812 -0.034691 -0.001387 0.159864 3.81663 19.08184 16.65812 0.034691 0.001387 0.159864 2.75774 9.17582 20.43060 -0.071403 -0.026271 0.038939 8.95321 10.59108 20.43060 0.071403 0.026271 0.038939 8.98055 10.49954 8.55022 -0.024527 0.022281 0.056150 2.73041 9.26736 8.55022 0.024527 -0.022281 0.056150 8.50226 19.25955 8.68885 -0.043837 -0.059595 -0.041846 3.20869 0.50735 8.68885 0.043837 0.059595 -0.041846 3.08991 0.60404 20.37367 0.033703 0.063143 -0.055692 8.62104 19.16286 20.37367 -0.033703 -0.063143 -0.055692 7.45740 9.36430 16.71014 0.060775 -0.031507 0.126792 4.25355 10.40259 16.71014 -0.060775 0.031507 0.126792 4.30826 10.60659 12.17536 -0.001641 -0.025386 0.011811 7.40269 9.16031 12.17536 0.001641 0.025386 0.011811 4.99760 15.89501 9.46138 0.035099 -0.059980 0.040228 6.71335 3.87189 9.46138 -0.035099 0.059980 0.040228 6.71013 3.79343 19.68651 -0.049959 0.029638 0.065156 5.00083 15.97347 19.68651 0.049959 -0.029638 0.065156 3.93865 5.96529 17.53858 -0.015175 -0.022210 -0.013372 7.77230 13.80161 17.53858 0.015175 0.022210 -0.013372 7.83493 13.76114 11.55114 0.080690 -0.137317 0.067539 3.87602 6.00576 11.55114 -0.080690 0.137317 0.067539 8.63102 6.94217 6.48597 -0.079735 -0.011737 0.037376 3.07993 12.82473 6.48597 0.079735 0.011737 0.037376 9.90942 16.70010 14.39559 -0.029262 0.089076 -0.006293 1.80153 3.06679 14.39559 0.029262 -0.089076 -0.006293 3.85196 18.00738 6.22754 0.051562 0.088014 0.000968 7.85899 1.75951 6.22754 -0.051562 -0.088014 0.000968 3.06358 8.14064 14.44633 0.095953 0.007327 -0.004031 8.64737 11.62625 14.44633 -0.095953 -0.007327 -0.004031 4.54995 19.36460 6.58759 0.003135 -0.029481 -0.059152 7.16100 0.40230 6.58759 -0.003135 0.029481 -0.059152 3.52181 9.32800 15.35964 0.033537 0.002476 -0.060662 8.18915 10.43890 15.35964 -0.033537 -0.002476 -0.060662 7.90831 8.33965 6.20394 0.092950 -0.145336 -0.031700 3.80264 11.42725 6.20394 -0.092950 0.145336 -0.031700 9.20013 18.21381 14.35954 -0.014382 0.035057 0.040261 2.51082 1.55309 14.35954 0.014382 -0.035057 0.040261 8.28838 9.72809 6.76217 0.105722 0.042547 -0.006413 3.42258 10.03881 6.76217 -0.105722 -0.042547 -0.006413 9.41774 19.41791 15.32483 0.042459 0.129515 -0.115882 2.29322 0.34899 15.32483 -0.042459 -0.129515 -0.115882 8.66127 14.79575 8.93529 0.019814 -0.044015 -0.020418 3.04969 4.97114 8.93529 -0.019814 0.044015 -0.020418 3.22538 4.99404 20.23708 0.022013 -0.061001 -0.042525 8.48557 14.77285 20.23708 -0.022013 0.061001 -0.042525 7.58635 4.92735 16.84875 0.070289 -0.126783 0.013176 4.12461 14.83955 16.84875 -0.070289 0.126783 0.013176 4.31700 14.77624 12.02274 -0.124964 0.105631 0.071503 7.39395 4.99065 12.02274 0.124964 -0.105631 0.071503 7.91014 16.11064 8.48108 0.003087 -0.065179 0.017173 3.80081 3.65626 8.48108 -0.003087 0.065179 0.017173 4.12186 3.75020 20.68301 0.053608 0.041569 -0.038345 7.58910 16.01670 20.68301 -0.053608 -0.041569 -0.038345 6.68649 6.17571 16.47899 -0.005469 0.018125 -0.078890 5.02446 13.59119 16.47899 0.005469 -0.018125 -0.078890 5.09036 13.51505 12.59358 0.064750 -0.007737 0.015594 6.62059 6.25185 12.59358 -0.064750 0.007737 0.015594 3.36842 18.12858 12.28198 0.069796 0.074132 0.080200 8.34253 1.63832 12.28198 -0.069796 -0.074132 0.080200 8.61822 1.35335 16.68280 0.034717 -0.003628 -0.012945 3.09274 18.41355 16.68280 -0.034717 0.003628 -0.012945 2.29290 8.29754 20.49135 0.035318 0.042538 -0.018269 9.41805 11.46936 20.49135 -0.035318 -0.042538 -0.018269 9.76338 11.08391 8.64960 0.022128 -0.044022 -0.015424 1.94757 8.68299 8.64960 -0.022128 0.044022 -0.015424 4.29252 19.21552 12.98161 -0.272883 0.176383 0.124181 7.41843 0.55138 12.98161 0.272883 -0.176383 0.124181 7.08457 1.20147 16.40080 0.058608 0.003272 -0.057185 4.62638 18.56542 16.40080 -0.058608 -0.003272 -0.057185 3.60572 9.00576 20.91714 0.047043 -0.028940 0.034194 8.10524 10.76114 20.91714 -0.047043 0.028940 0.034194 8.26097 11.12733 8.27852 0.113132 -0.072846 -0.016483 3.44998 8.63957 8.27852 -0.113132 0.072846 -0.016483 7.61321 18.85700 8.76253 0.039373 0.008510 0.008320 4.09774 0.90990 8.76253 -0.039373 -0.008510 0.008320 3.84881 1.21092 20.33013 -0.091628 -0.009382 0.004494 7.86215 18.55597 20.33013 0.091628 0.009382 0.004494 6.62085 8.90289 16.93228 -0.008626 -0.000753 -0.064517 5.09010 10.86401 16.93228 0.008626 0.000753 -0.064517 5.11170 11.05376 12.50147 0.016979 -0.001854 -0.069602 6.59925 8.71314 12.50147 -0.016979 0.001854 -0.069602 9.05741 18.56397 8.25543 -0.111224 0.122455 0.013525 2.65354 1.20293 8.25543 0.111224 -0.122455 0.013525 2.29497 1.05421 20.79725 0.020754 0.036086 0.054317 9.41598 18.71269 20.79725 -0.020754 -0.036086 0.054317 8.10542 8.69157 16.39494 -0.122036 -0.014354 -0.049211 3.60554 11.07532 16.39494 0.122036 0.014354 -0.049211 3.67004 10.67102 12.91545 -0.004477 -0.103131 0.111359 8.04091 9.09588 12.91545 0.004477 0.103131 0.111359 4.75524 15.90527 8.50316 0.020955 0.012950 -0.019613 6.95571 3.86163 8.50316 -0.020955 -0.012950 -0.019613 6.89385 4.12026 20.58235 0.013477 -0.061922 -0.059998 4.81710 15.64664 20.58235 -0.013477 0.061922 -0.059998 3.79193 5.94911 16.56672 0.039554 0.013430 0.001694 7.91902 13.81778 16.56672 -0.039554 -0.013430 0.001694 7.91032 13.82921 12.55122 -0.020319 0.049902 -0.161136 3.80064 5.93769 12.55122 0.020319 -0.049902 -0.161136 4.70610 16.76769 9.80102 0.042868 0.029726 0.024220 7.00485 2.99920 9.80102 -0.042868 -0.029726 0.024220 7.21279 2.92965 19.58816 0.057344 -0.036217 0.014124 4.49817 16.83724 19.58816 -0.057344 0.036217 0.014124 3.67042 6.86729 17.82873 0.078041 0.010295 0.005814 8.04053 12.89960 17.82873 -0.078041 -0.010295 0.005814 8.24941 12.88563 11.35017 -0.050435 0.068302 0.005594 3.46154 6.88126 11.35017 0.050435 -0.068302 0.005594 8.32806 6.00996 6.37553 -0.023047 -0.079046 0.020853 3.38289 13.75693 6.37553 0.023047 0.079046 0.020853 9.40667 15.88136 14.62880 -0.042373 -0.007579 -0.012734 2.30429 3.88553 14.62880 0.042373 0.007579 -0.012734 9.51795 6.91623 6.92349 0.080450 -0.063249 -0.116853 2.19300 12.85066 6.92349 -0.080450 0.063249 -0.116853 10.75823 16.66330 14.92126 -0.019731 -0.007484 -0.127733 0.95272 3.10359 14.92126 0.019731 0.007484 -0.127733 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000000 -0.045120 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.3992121042 eV energy without entropy= -1370.3992121042 energy(sigma->0) = -1370.39921210 d Force = 0.8193971E-01[ 0.518E-01, 0.112E+00] d Energy = 0.8266806E-01-0.728E-03 d Force = 0.3824099E+02[ 0.385E+02, 0.380E+02] d Ewald = 0.3824119E+02-0.202E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.082668 1 .order -0.081940 -0.112087 -0.051793 (g-gl).g = 0.337E+00 g.g = 0.339E+00 gl.gl = 0.303E+00 g(Force) = 0.339E+00 g(Stress)= 0.000E+00 ortho = 0.188E-02 gamma = 1.11355 trial = 0.32834 opt step = 0.57845 (harmonic = 0.61039) maximal distance =0.04361207 next E = -1370.419260 (d E = -0.10272) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.2054501E-02 (-0.1469765E+01) number of electron 1119.9999867 magnetization augmentation part 69.9718849 magnetization free energy = -0.134853126882E+04 energy without entropy= -0.134853126882E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2987170E-01 (-0.3315485E-01) number of electron 1119.9999867 magnetization augmentation part 69.9776132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0049 1.0049 free energy = -0.134856114052E+04 energy without entropy= -0.134856114052E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1937756E-02 (-0.7488240E-03) number of electron 1119.9999867 magnetization augmentation part 69.9746499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4531 1.0460 1.8603 free energy = -0.134855920276E+04 energy without entropy= -0.134855920276E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4124745E-03 (-0.5115249E-03) number of electron 1119.9999867 magnetization augmentation part 69.9724135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 2.1039 1.0018 1.0018 free energy = -0.134855879029E+04 energy without entropy= -0.134855879029E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.5134061E-06 (-0.1081408E-03) number of electron 1119.9999867 magnetization augmentation part 69.9731914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 2.4574 1.0689 1.0689 0.8302 free energy = -0.134855878977E+04 energy without entropy= -0.134855878977E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.9887532E-05 (-0.1670579E-04) number of electron 1119.9999867 magnetization augmentation part 69.9731914 magnetization free energy = -0.134855879966E+04 energy without entropy= -0.134855879966E+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 -39.7212 2 -39.7212 3 -38.1171 4 -38.1171 5 -39.4072 6 -39.4072 7 -37.6775 8 -37.6775 9 -38.0703 10 -38.0703 11 -36.9159 12 -36.9159 13 -36.7384 14 -36.7384 15 -38.6237 16 -38.6237 17 -41.9218 18 -44.0771 19 -43.6669 20 -41.7021 21 -42.4606 22 -42.4606 23 -40.9809 24 -40.9809 25 -42.3408 26 -42.3408 27 -40.9575 28 -40.9575 29 -40.6277 30 -40.6277 31 -42.7987 32 -42.7987 33 -98.2430 34 -98.2430 35 -97.3198 36 -97.3198 37 -96.0741 38 -96.0741 39 -99.2085 40 -99.2085 41 -98.6112 42 -98.6112 43 -96.0190 44 -96.0190 45 -96.8550 46 -96.8550 47 -98.1503 48 -98.1503 49 -97.3610 50 -97.3610 51 -96.3744 52 -96.3744 53 -96.5891 54 -96.5891 55 -95.8019 56 -95.8019 57 -96.0670 58 -96.0670 59 -95.6803 60 -95.6803 61 -94.2013 62 -94.2013 63 -97.2172 64 -97.2172 65 -78.0857 66 -78.0857 67 -75.7938 68 -75.7938 69 -76.3369 70 -76.3369 71 -77.8311 72 -77.8311 73 -77.8521 74 -77.8521 75 -76.7561 76 -76.7561 77 -75.8627 78 -75.8627 79 -78.6836 80 -78.6836 81 -77.7457 82 -77.7457 83 -76.8004 84 -76.8004 85 -75.7340 86 -75.7340 87 -78.7136 88 -78.7136 89 -77.7147 90 -77.7147 91 -77.1397 92 -77.1397 93 -75.2380 94 -75.2380 95 -79.0568 96 -79.0568 97 -78.5835 98 -78.5835 99 -75.3834 100 -75.3834 101 -76.6596 102 -76.6596 103 -77.7191 104 -77.7191 105 -78.2052 106 -78.2052 107 -75.9134 108 -75.9134 109 -76.4808 110 -76.4808 111 -77.8759 112 -77.8759 113 -77.8491 114 -77.8491 115 -76.9033 116 -76.9033 117 -75.8277 118 -75.8277 119 -78.7824 120 -78.7824 121 -77.9949 122 -77.9949 123 -75.4470 124 -75.4470 125 -76.2629 126 -76.2629 127 -77.4561 128 -77.4561 129 -79.8137 130 -79.8137 131 -77.7339 132 -77.7339 133 -79.5621 134 -79.5621 135 -77.5337 136 -77.5337 137 -78.8788 138 -78.8788 139 -76.9032 140 -76.9032 141 -77.4282 142 -77.4282 143 -77.8409 144 -77.8409 145 -77.5625 146 -77.5625 147 -77.6357 148 -77.6357 149 -75.8376 150 -75.8376 151 -79.2170 152 -79.2170 153 -79.0132 154 -79.0132 155 -76.8541 156 -76.8541 157 -77.6386 158 -77.6386 159 -78.4450 160 -78.4450 161 -78.7053 162 -78.7053 163 -77.2319 164 -77.2319 165 -77.2696 166 -77.2696 167 -78.1251 168 -78.1251 169 -79.0088 170 -79.0088 171 -77.4973 172 -77.4973 173 -42.8902 174 -42.8902 175 -41.3829 176 -41.3829 177 -43.3729 178 -43.3729 179 -41.0053 180 -41.0053 181 -42.3381 182 -42.3381 183 -40.6577 184 -40.6577 185 -43.2088 186 -43.2088 187 -40.9164 188 -40.9164 189 -42.4516 190 -42.4516 191 -39.2270 192 -39.2270 193 -40.8321 194 -40.8321 195 -40.9853 196 -40.9853 197 -42.0551 198 -42.0551 199 -41.0927 200 -41.0927 201 -41.0738 202 -41.0738 203 -41.0534 204 -41.0534 205 -40.8952 206 -40.8952 207 -41.0144 208 -41.0144 209 -39.1216 210 -39.1216 211 -42.7446 212 -42.7446 213 -41.0547 214 -41.0547 215 -41.0624 216 -41.0624 217 -39.2342 218 -39.2342 219 -42.6825 220 -42.6825 221 -42.7251 222 -42.7251 223 -40.9541 224 -40.9541 225 -41.2369 226 -41.2369 227 -42.1136 228 -42.1136 229 -42.4098 230 -42.4098 231 -39.7713 232 -39.7713 233 -41.1569 234 -41.1569 235 -41.8662 236 -41.8662 237 -42.2231 238 -42.2231 239 -41.3668 240 -41.3668 241 -40.9379 242 -40.9379 243 -41.2756 244 -41.2756 245 -42.1454 246 -42.1454 247 -40.0137 248 -40.0137 249 -40.5544 250 -40.5544 251 -41.5685 252 -41.5685 253 -42.5463 254 -42.5463 255 -41.1581 256 -41.1581 257 -42.4975 258 -42.4975 259 -40.7702 260 -40.7702 E-fermi : -1.3999 XC(G=0): -5.0799 alpha+bet : -4.2727 Fermi energy: -1.3999231587 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.4377 2.00000 2 -32.4377 2.00000 3 -32.1366 2.00000 4 -32.1366 2.00000 5 -31.3539 2.00000 6 -31.3539 2.00000 7 -30.8308 2.00000 8 -30.8308 2.00000 9 -30.8049 2.00000 10 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0.120869 0.034745 0.068524 7.95624 15.42079 9.20926 -0.027599 0.011774 0.062014 3.75471 4.34611 9.20926 0.027599 -0.011774 0.062014 3.87102 4.25602 19.89292 0.037435 -0.050187 0.188182 7.83993 15.51088 19.89292 -0.037435 0.050187 0.188182 6.85879 5.50378 17.17938 -0.116720 0.062758 0.161027 4.85216 14.26311 17.17938 0.116720 -0.062758 0.161027 4.96879 14.04817 11.75608 0.088994 -0.071088 -0.029516 6.74216 5.71873 11.75608 -0.088994 0.071088 -0.029516 3.67146 19.07534 12.22771 0.035079 -0.000704 0.159842 8.03949 0.69155 12.22771 -0.035079 0.000704 0.159842 7.89210 0.68805 16.66133 -0.090042 -0.036876 0.148025 3.81885 19.07884 16.66133 0.090042 0.036876 0.148025 2.76072 9.17491 20.43337 -0.107983 -0.041965 0.013080 8.95024 10.59199 20.43337 0.107983 0.041965 0.013080 8.98231 10.49829 8.54642 -0.020795 -0.044602 0.083176 2.72864 9.26861 8.54642 0.020795 0.044602 0.083176 8.50012 19.26143 8.68790 -0.064743 0.053555 0.025889 3.21083 0.50546 8.68790 0.064743 -0.053555 0.025889 3.08840 0.60966 20.37424 -0.040283 -0.055967 -0.074958 8.62255 19.15724 20.37424 0.040283 0.055967 -0.074958 7.45908 9.36225 16.71138 0.034654 0.012970 0.141629 4.25188 10.40465 16.71138 -0.034654 -0.012970 0.141629 4.30816 10.60941 12.17606 -0.031667 -0.076207 -0.040254 7.40279 9.15748 12.17606 0.031667 0.076207 -0.040254 4.99917 15.89549 9.46123 0.031883 -0.019883 0.045999 6.71178 3.87141 9.46123 -0.031883 0.019883 0.045999 6.70661 3.79125 19.69007 -0.007412 -0.009305 0.073809 5.00434 15.97565 19.69007 0.007412 0.009305 0.073809 3.94092 5.96427 17.54063 -0.030571 0.004275 -0.044434 7.77004 13.80263 17.54063 0.030571 -0.004275 -0.044434 7.83352 13.75992 11.55164 0.125444 -0.193032 0.112949 3.87743 6.00698 11.55164 -0.125444 0.193032 0.112949 8.62299 6.94462 6.48996 -0.134656 -0.147163 0.011426 3.08796 12.82228 6.48996 0.134656 0.147163 0.011426 9.90718 16.70310 14.39762 -0.020991 0.091539 -0.017945 1.80377 3.06379 14.39762 0.020991 -0.091539 -0.017945 3.85210 18.01071 6.22338 0.053438 0.036861 -0.002547 7.85885 1.75619 6.22338 -0.053438 -0.036861 -0.002547 3.07077 8.14740 14.44122 0.094765 -0.036300 -0.000206 8.64018 11.61950 14.44122 -0.094765 0.036300 -0.000206 4.55012 19.36399 6.58804 0.025761 -0.013216 -0.052203 7.16083 0.40291 6.58804 -0.025761 0.013216 -0.052203 3.51301 9.32497 15.37752 -0.005708 -0.010333 -0.145805 8.19794 10.44193 15.37752 0.005708 0.010333 -0.145805 7.90749 8.34103 6.20063 0.067185 -0.037110 -0.024229 3.80346 11.42587 6.20063 -0.067185 0.037110 -0.024229 9.20342 18.22099 14.35657 -0.010772 0.003107 0.052826 2.50753 1.54591 14.35657 0.010772 -0.003107 0.052826 8.29069 9.72931 6.76615 0.078754 0.030932 -0.017518 3.42027 10.03759 6.76615 -0.078754 -0.030932 -0.017518 9.40885 19.41380 15.34088 0.025545 0.120404 -0.176007 2.30211 0.35310 15.34088 -0.025545 -0.120404 -0.176007 8.66486 14.79268 8.93297 0.044129 -0.069599 -0.022314 3.04610 4.97422 8.93297 -0.044129 0.069599 -0.022314 3.22815 4.99591 20.23948 0.030230 -0.074741 -0.065796 8.48280 14.77099 20.23948 -0.030230 0.074741 -0.065796 7.58961 4.92419 16.84744 0.110310 -0.165196 -0.005440 4.12134 14.84271 16.84744 -0.110310 0.165196 -0.005440 4.31857 14.77483 12.02252 -0.059316 0.032893 0.047708 7.39239 4.99207 12.02252 0.059316 -0.032893 0.047708 7.91848 16.10872 8.48270 -0.011553 -0.034623 -0.010894 3.79247 3.65817 8.48270 0.011553 0.034623 -0.010894 4.12661 3.75243 20.68635 0.015368 0.122314 -0.184563 7.58434 16.01446 20.68635 -0.015368 -0.122314 -0.184563 6.68973 6.17136 16.47738 -0.003308 0.010780 -0.070767 5.02122 13.59553 16.47738 0.003308 -0.010780 -0.070767 5.09393 13.51245 12.59564 0.058246 0.021540 -0.023018 6.61702 6.25445 12.59564 -0.058246 -0.021540 -0.023018 3.37339 18.12777 12.28332 0.080581 0.088482 0.095491 8.33756 1.63913 12.28332 -0.080581 -0.088482 0.095491 8.62251 1.34761 16.67896 0.055750 0.028705 0.001183 3.08844 18.41929 16.67896 -0.055750 -0.028705 0.001183 2.29299 8.29668 20.49179 0.087286 0.085857 -0.000856 9.41797 11.47022 20.49179 -0.087286 -0.085857 -0.000856 9.76992 11.07352 8.64757 0.065542 -0.004925 -0.007023 1.94104 8.69337 8.64757 -0.065542 0.004925 -0.007023 4.27487 19.23438 12.99449 -0.324203 0.142560 0.046495 7.43608 0.53252 12.99449 0.324203 -0.142560 0.046495 7.08611 1.20898 16.39912 0.082059 -0.011590 -0.036663 4.62485 18.55792 16.39912 -0.082059 0.011590 -0.036663 3.61057 9.00809 20.91809 0.040020 -0.060595 0.035915 8.10038 10.75881 20.91809 -0.040020 0.060595 0.035915 8.26937 11.13133 8.27623 0.058273 -0.026980 -0.037100 3.44159 8.63556 8.27623 -0.058273 0.026980 -0.037100 7.61083 18.86287 8.76455 -0.012442 -0.018575 0.011638 4.10012 0.90403 8.76455 0.012442 0.018575 0.011638 3.84620 1.21416 20.33057 -0.017462 0.070838 0.007611 7.86475 18.55273 20.33057 0.017462 -0.070838 0.007611 6.61832 8.90875 16.93278 -0.009200 -0.014298 -0.061540 5.09263 10.85814 16.93278 0.009200 0.014298 -0.061540 5.11325 11.05294 12.50042 0.033036 0.021764 -0.042516 6.59771 8.71396 12.50042 -0.033036 -0.021764 -0.042516 9.04972 18.56505 8.25605 -0.043681 0.029870 -0.048226 2.66123 1.20184 8.25605 0.043681 -0.029870 -0.048226 2.29039 1.05570 20.79608 0.024168 0.065285 0.069345 9.42056 18.71120 20.79608 -0.024168 -0.065285 0.069345 8.10118 8.68594 16.39579 -0.094591 -0.047677 -0.064593 3.60977 11.08095 16.39579 0.094591 0.047677 -0.064593 3.67309 10.66096 12.91965 0.012492 -0.092040 0.123452 8.03787 9.10593 12.91965 -0.012492 0.092040 0.123452 4.75411 15.90949 8.50375 0.024797 0.003376 -0.016714 6.95684 3.85741 8.50375 -0.024797 -0.003376 -0.016714 6.89507 4.12192 20.58383 0.010398 -0.066937 -0.071396 4.81588 15.64497 20.58383 -0.010398 0.066937 -0.071396 3.79373 5.94937 16.56826 0.044732 0.013267 0.027893 7.91722 13.81753 16.56826 -0.044732 -0.013267 0.027893 7.91098 13.82897 12.55325 -0.024507 0.043394 -0.218768 3.79997 5.93793 12.55325 0.024507 -0.043394 -0.218768 4.71102 16.76910 9.80352 0.050908 -0.001472 0.013650 6.99993 2.99780 9.80352 -0.050908 0.001472 0.013650 7.21262 2.92755 19.59214 0.030180 -0.002734 0.008573 4.49833 16.83934 19.59214 -0.030180 0.002734 0.008573 3.67765 6.86811 17.83144 0.081328 -0.008870 -0.005141 8.03330 12.89879 17.83144 -0.081328 0.008870 -0.005141 8.25089 12.88432 11.34974 -0.079337 0.125749 0.023008 3.46006 6.88258 11.34974 0.079337 -0.125749 0.023008 8.32556 6.00777 6.37482 0.006761 0.043289 0.032385 3.38539 13.75913 6.37482 -0.006761 -0.043289 0.032385 9.40340 15.88508 14.63070 -0.038818 -0.007944 -0.013586 2.30755 3.88181 14.63070 0.038818 0.007944 -0.013586 9.51406 6.92004 6.91809 0.091545 -0.061268 -0.104218 2.19689 12.84685 6.91809 -0.091545 0.061268 -0.104218 10.75631 16.66574 14.92201 -0.013796 -0.013509 -0.121277 0.95464 3.10115 14.92201 0.013796 0.013509 -0.121277 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000000 -0.079063 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.4214844680 eV energy without entropy= -1370.4214844680 energy(sigma->0) = -1370.42148447 d Force = 0.2213595E-01[ 0.482E-02, 0.395E-01] d Energy = 0.2227236E-01-0.136E-03 d Force = 0.2951372E+02[ 0.297E+02, 0.293E+02] d Ewald = 0.2951394E+02-0.224E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3873797E-01 (-0.1400664E+01) number of electron 1119.9999857 magnetization augmentation part 69.9894170 magnetization free energy = -0.134859752774E+04 energy without entropy= -0.134859752774E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2792784E-01 (-0.3155500E-01) number of electron 1119.9999857 magnetization augmentation part 69.9857663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0542 1.0542 free energy = -0.134862545558E+04 energy without entropy= -0.134862545558E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2439717E-02 (-0.8114499E-03) number of electron 1119.9999857 magnetization augmentation part 69.9878492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 1.0644 1.8422 free energy = -0.134862301586E+04 energy without entropy= -0.134862301586E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.5861842E-03 (-0.4667029E-03) number of electron 1119.9999857 magnetization augmentation part 69.9901330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 2.1970 1.0254 1.0254 free energy = -0.134862242968E+04 energy without entropy= -0.134862242968E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1790516E-04 (-0.9355906E-04) number of electron 1119.9999857 magnetization augmentation part 69.9901330 magnetization free energy = -0.134862241177E+04 energy without entropy= -0.134862241177E+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 -39.7223 2 -39.7223 3 -38.1058 4 -38.1058 5 -39.3963 6 -39.3963 7 -37.6661 8 -37.6661 9 -38.0733 10 -38.0733 11 -36.8985 12 -36.8985 13 -36.7228 14 -36.7228 15 -38.6163 16 -38.6163 17 -41.9258 18 -44.0727 19 -43.6816 20 -41.7151 21 -42.4577 22 -42.4577 23 -40.9567 24 -40.9567 25 -42.3621 26 -42.3621 27 -40.9598 28 -40.9598 29 -40.6375 30 -40.6375 31 -42.7944 32 -42.7944 33 -98.2490 34 -98.2490 35 -97.2956 36 -97.2956 37 -96.0679 38 -96.0679 39 -99.1968 40 -99.1968 41 -98.6038 42 -98.6038 43 -96.0180 44 -96.0180 45 -96.8437 46 -96.8437 47 -98.1442 48 -98.1442 49 -97.3521 50 -97.3521 51 -96.3552 52 -96.3552 53 -96.5945 54 -96.5945 55 -95.7967 56 -95.7967 57 -96.0790 58 -96.0790 59 -95.6781 60 -95.6781 61 -94.1887 62 -94.1887 63 -97.2262 64 -97.2262 65 -78.0993 66 -78.0993 67 -75.7975 68 -75.7975 69 -76.3619 70 -76.3619 71 -77.8351 72 -77.8351 73 -77.8537 74 -77.8537 75 -76.7454 76 -76.7454 77 -75.8386 78 -75.8386 79 -78.6288 80 -78.6288 81 -77.7520 82 -77.7520 83 -76.7893 84 -76.7893 85 -75.7110 86 -75.7110 87 -78.7061 88 -78.7061 89 -77.7233 90 -77.7233 91 -77.1185 92 -77.1185 93 -75.2865 94 -75.2865 95 -79.0788 96 -79.0788 97 -78.5465 98 -78.5465 99 -75.3963 100 -75.3963 101 -76.6811 102 -76.6811 103 -77.7043 104 -77.7043 105 -78.2206 106 -78.2206 107 -75.9274 108 -75.9274 109 -76.4661 110 -76.4661 111 -77.8760 112 -77.8760 113 -77.8570 114 -77.8570 115 -76.8597 116 -76.8597 117 -75.8158 118 -75.8158 119 -78.7744 120 -78.7744 121 -77.9942 122 -77.9942 123 -75.4199 124 -75.4199 125 -76.1979 126 -76.1979 127 -77.4375 128 -77.4375 129 -79.8257 130 -79.8257 131 -77.7407 132 -77.7407 133 -79.5573 134 -79.5573 135 -77.5545 136 -77.5545 137 -78.8777 138 -78.8777 139 -76.8920 140 -76.8920 141 -77.3936 142 -77.3936 143 -77.8135 144 -77.8135 145 -77.5788 146 -77.5788 147 -77.6364 148 -77.6364 149 -75.8434 150 -75.8434 151 -79.2443 152 -79.2443 153 -79.0280 154 -79.0280 155 -76.8636 156 -76.8636 157 -77.6467 158 -77.6467 159 -78.4319 160 -78.4319 161 -78.7043 162 -78.7043 163 -77.2128 164 -77.2128 165 -77.2506 166 -77.2506 167 -78.1258 168 -78.1258 169 -79.0168 170 -79.0168 171 -77.4984 172 -77.4984 173 -42.9304 174 -42.9304 175 -41.3767 176 -41.3767 177 -43.4031 178 -43.4031 179 -41.0056 180 -41.0056 181 -42.2839 182 -42.2839 183 -40.6799 184 -40.6799 185 -43.2035 186 -43.2035 187 -40.9280 188 -40.9280 189 -42.4298 190 -42.4298 191 -39.2265 192 -39.2265 193 -40.7431 194 -40.7431 195 -40.9105 196 -40.9105 197 -42.0638 198 -42.0638 199 -41.1342 200 -41.1342 201 -41.0238 202 -41.0238 203 -41.0272 204 -41.0272 205 -40.9264 206 -40.9264 207 -40.9951 208 -40.9951 209 -39.1530 210 -39.1530 211 -42.7635 212 -42.7635 213 -41.0837 214 -41.0837 215 -41.0685 216 -41.0685 217 -39.2141 218 -39.2141 219 -42.7278 220 -42.7278 221 -42.7541 222 -42.7541 223 -40.9630 224 -40.9630 225 -41.2383 226 -41.2383 227 -42.0911 228 -42.0911 229 -42.4373 230 -42.4373 231 -39.7671 232 -39.7671 233 -41.1755 234 -41.1755 235 -41.8327 236 -41.8327 237 -42.2089 238 -42.2089 239 -41.3819 240 -41.3819 241 -40.9336 242 -40.9336 243 -41.3166 244 -41.3166 245 -42.1397 246 -42.1397 247 -39.9831 248 -39.9831 249 -40.5377 250 -40.5377 251 -41.6214 252 -41.6214 253 -42.5593 254 -42.5593 255 -41.1357 256 -41.1357 257 -42.4748 258 -42.4748 259 -40.7849 260 -40.7849 E-fermi : -1.3999 XC(G=0): -5.0760 alpha+bet : -4.2727 Fermi energy: -1.3998911988 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.4388 2.00000 2 -32.4388 2.00000 3 -32.1265 2.00000 4 -32.1265 2.00000 5 -31.3465 2.00000 6 -31.3465 2.00000 7 -30.8197 2.00000 8 -30.8197 2.00000 9 -30.8078 2.00000 10 -30.8078 2.00000 11 -30.3995 2.00000 12 -30.3995 2.00000 13 -29.6354 2.00000 14 -29.6354 2.00000 15 -29.4504 2.00000 16 -29.4504 2.00000 17 -27.6406 2.00000 18 -27.5856 2.00000 19 -27.0145 2.00000 20 -26.9748 2.00000 21 -26.6855 2.00000 22 -26.6203 2.00000 23 -26.5563 2.00000 24 -26.4872 2.00000 25 -25.7175 2.00000 26 -25.6474 2.00000 27 -25.2505 2.00000 28 -25.1852 2.00000 29 -24.4615 2.00000 30 -24.4286 2.00000 31 -24.4064 2.00000 32 -24.4021 2.00000 33 -24.3731 2.00000 34 -24.3314 2.00000 35 -24.2870 2.00000 36 -24.2606 2.00000 37 -23.9516 2.00000 38 -23.9496 2.00000 39 -23.7751 2.00000 40 -23.7129 2.00000 41 -23.5644 2.00000 42 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-0.001425 0.122190 3.82239 19.07695 16.66678 -0.013292 0.001425 0.122190 2.76129 9.17337 20.43598 0.023899 0.054783 0.021373 8.94966 10.59353 20.43598 -0.023899 -0.054783 0.021373 8.98345 10.49640 8.54469 0.046175 -0.055378 0.074837 2.72751 9.27050 8.54469 -0.046175 0.055378 0.074837 8.49711 19.26402 8.68757 -0.037883 0.120829 0.049294 3.21385 0.50287 8.68757 0.037883 -0.120829 0.049294 3.08637 0.61345 20.37336 -0.073802 -0.060958 -0.037653 8.62459 19.15344 20.37336 0.073802 0.060958 -0.037653 7.46114 9.36073 16.71503 0.028752 0.014177 0.139657 4.24981 10.40617 16.71503 -0.028752 -0.014177 0.139657 4.30750 10.61044 12.17593 -0.037060 -0.075396 0.027319 7.40345 9.15646 12.17593 0.037060 0.075396 0.027319 5.00109 15.89554 9.46195 0.010131 0.016358 0.002686 6.70986 3.87136 9.46195 -0.010131 -0.016358 0.002686 6.70347 3.78921 19.69447 0.014811 -0.100411 -0.030230 5.00748 15.97768 19.69447 -0.014811 0.100411 -0.030230 3.94230 5.96347 17.54157 -0.021298 0.006794 -0.003339 7.76866 13.80343 17.54157 0.021298 -0.006794 -0.003339 7.83460 13.75535 11.55413 0.009002 0.007682 -0.025137 3.87635 6.01155 11.55413 -0.009002 -0.007682 -0.025137 8.61366 6.94403 6.49358 -0.020789 -0.075541 0.068623 3.09729 12.82287 6.49358 0.020789 0.075541 0.068623 9.90488 16.70734 14.39903 -0.077949 0.038839 -0.028551 1.80607 3.05956 14.39903 0.077949 -0.038839 -0.028551 3.85320 18.01422 6.21977 0.064585 -0.074355 -0.001445 7.85775 1.75268 6.21977 -0.064585 0.074355 -0.001445 3.07865 8.15251 14.43685 0.082901 -0.002482 0.004354 8.63230 11.61438 14.43685 -0.082901 0.002482 0.004354 4.55073 19.36323 6.58747 0.091789 0.018679 -0.022690 7.16022 0.40367 6.58747 -0.091789 -0.018679 -0.022690 3.50538 9.32219 15.39015 -0.001243 0.000272 -0.147024 8.20557 10.44471 15.39015 0.001243 -0.000272 -0.147024 7.90801 8.34153 6.19736 0.015882 0.125874 -0.014304 3.80294 11.42536 6.19736 -0.015882 -0.125874 -0.014304 9.20603 18.22718 14.35500 -0.009372 -0.031684 0.067634 2.50492 1.53972 14.35500 0.009372 0.031684 0.067634 8.29410 9.73091 6.76922 0.062505 0.031045 -0.011335 3.41685 10.03599 6.76922 -0.062505 -0.031045 -0.011335 9.40170 19.41249 15.35141 0.033858 0.120273 -0.166893 2.30925 0.35441 15.35141 -0.033858 -0.120273 -0.166893 8.66873 14.78878 8.93057 -0.003627 -0.032284 0.005358 3.04222 4.97812 8.93057 0.003627 0.032284 0.005358 3.23107 4.99614 20.24034 0.017615 -0.067579 -0.057422 8.47988 14.77076 20.24034 -0.017615 0.067579 -0.057422 7.59441 4.91848 16.84622 -0.039504 -0.055475 0.068661 4.11654 14.84842 16.84622 0.039504 0.055475 0.068661 4.31882 14.77421 12.02321 0.063069 -0.097695 -0.004603 7.39213 4.99268 12.02321 -0.063069 0.097695 -0.004603 7.92541 16.10645 8.48389 -0.027090 -0.010792 -0.025500 3.78554 3.66045 8.48389 0.027090 0.010792 -0.025500 4.13096 3.75657 20.68584 0.069833 0.017164 -0.016575 7.57999 16.01032 20.68584 -0.069833 -0.017164 -0.016575 6.69245 6.16784 16.47470 0.004043 -0.048031 0.002883 5.01851 13.59905 16.47470 -0.004043 0.048031 0.002883 5.09806 13.51062 12.59697 0.059596 0.021947 -0.030767 6.61290 6.25628 12.59697 -0.059596 -0.021947 -0.030767 3.37912 18.12870 12.28622 0.070126 0.037423 0.119855 8.33183 1.63820 12.28622 -0.070126 -0.037423 0.119855 8.62720 1.34322 16.67570 -0.015474 -0.024394 0.019565 3.08376 18.42367 16.67570 0.015474 0.024394 0.019565 2.29465 8.29750 20.49216 0.052115 -0.009955 0.020090 9.41630 11.46939 20.49216 -0.052115 0.009955 0.020090 9.77671 11.06455 8.64570 0.045662 -0.014844 -0.000310 1.93424 8.70235 8.64570 -0.045662 0.014844 -0.000310 4.25385 19.25311 13.00636 -0.243606 0.137117 0.123645 7.45710 0.51378 13.00636 0.243606 -0.137117 0.123645 7.08892 1.21518 16.39702 0.056104 -0.001231 -0.023246 4.62204 18.55171 16.39702 -0.056104 0.001231 -0.023246 3.61546 9.00898 20.91955 -0.073072 -0.058521 -0.020574 8.09550 10.75792 20.91955 0.073072 0.058521 -0.020574 8.27761 11.13427 8.27360 0.020900 0.011227 -0.040069 3.43334 8.63263 8.27360 -0.020900 -0.011227 -0.040069 7.60858 18.86755 8.76649 -0.075917 -0.041886 0.021304 4.10238 0.89934 8.76649 0.075917 0.041886 0.021304 3.84365 1.21823 20.33109 -0.008091 0.080268 0.007537 7.86731 18.54867 20.33109 0.008091 -0.080268 0.007537 6.61599 8.91351 16.93209 -0.012491 -0.017276 -0.045561 5.09496 10.85339 16.93209 0.012491 0.017276 -0.045561 5.11517 11.05264 12.49875 -0.019118 0.003093 -0.053550 6.59578 8.71426 12.49875 0.019118 -0.003093 -0.053550 9.04234 18.56652 8.25571 0.006225 -0.019466 -0.081226 2.66861 1.20037 8.25571 -0.006225 0.019466 -0.081226 2.28692 1.05816 20.79634 0.051207 0.055739 0.054576 9.42404 18.70873 20.79634 -0.051207 -0.055739 0.054576 8.09583 8.68026 16.39534 -0.088751 -0.052822 -0.070874 3.61512 11.08664 16.39534 0.088751 0.052822 -0.070874 3.67592 10.65068 12.92550 0.073998 -0.087755 0.062900 8.03503 9.11622 12.92550 -0.073998 0.087755 0.062900 4.75360 15.91316 8.50395 0.040483 -0.008244 0.027130 6.95735 3.85374 8.50395 -0.040483 0.008244 0.027130 6.89631 4.12213 20.58380 0.034719 -0.021317 0.039938 4.81464 15.64477 20.58380 -0.034719 0.021317 0.039938 3.79608 5.94982 16.57008 0.034058 0.013895 -0.010047 7.91487 13.81707 16.57008 -0.034058 -0.013895 -0.010047 7.91110 13.82955 12.55100 -0.003603 0.029542 -0.073534 3.79985 5.93735 12.55100 0.003603 -0.029542 -0.073534 4.71616 16.77027 9.80592 0.063309 -0.030873 0.007773 6.99479 2.99663 9.80592 -0.063309 0.030873 0.007773 7.21303 2.92571 19.59570 -0.002771 0.051501 0.004489 4.49792 16.84119 19.59570 0.002771 -0.051501 0.004489 3.68532 6.86865 17.83367 0.077406 -0.007294 -0.010098 8.02563 12.89825 17.83367 -0.077406 0.007294 -0.010098 8.25071 12.88548 11.34979 -0.000462 -0.050901 0.000274 3.46024 6.88141 11.34979 0.000462 0.050901 0.000274 8.32354 6.00669 6.37480 -0.022884 -0.012945 0.017615 3.38742 13.76021 6.37480 0.022884 0.012945 0.017615 9.39989 15.88812 14.63208 -0.007379 0.041048 -0.030918 2.31106 3.87877 14.63208 0.007379 -0.041048 -0.030918 9.51240 6.92219 6.91156 -0.004487 -0.059445 -0.139796 2.19855 12.84471 6.91156 0.004487 0.059445 -0.139796 10.75441 16.66759 14.92043 0.013820 -0.015073 -0.099774 0.95654 3.09931 14.92043 -0.013820 0.015073 -0.099774 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000000 0.019520 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.4800806887 eV energy without entropy= -1370.4800806887 energy(sigma->0) = -1370.48008069 d Force = 0.5887513E-01[ 0.327E-01, 0.851E-01] d Energy = 0.5859622E-01 0.279E-03 d Force =-0.2417260E+01[-0.229E+01,-0.254E+01] d Ewald =-0.2417636E+01 0.376E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.058596 1 .order -0.058875 -0.085089 -0.032661 (g-gl).g = 0.192E+00 g.g = 0.214E+00 gl.gl = 0.339E+00 g(Force) = 0.214E+00 g(Stress)= 0.000E+00 ortho = 0.193E-01 gamma = 0.56564 trial = 0.37836 opt step = 0.61407 (harmonic = 0.61407) maximal distance =0.03411352 next E = -1370.490533 (d E = -0.06905) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3401066E-02 (-0.5427847E+00) number of electron 1119.9999855 magnetization augmentation part 69.9975272 magnetization free energy = -0.134862583074E+04 energy without entropy= -0.134862583074E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1082625E-01 (-0.1228082E-01) number of electron 1119.9999855 magnetization augmentation part 69.9950605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0568 1.0568 free energy = -0.134863665699E+04 energy without entropy= -0.134863665699E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.9721880E-03 (-0.3122368E-03) number of electron 1119.9999855 magnetization augmentation part 69.9968451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 1.0573 1.8765 free energy = -0.134863568480E+04 energy without entropy= -0.134863568480E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2621679E-03 (-0.1885469E-03) number of electron 1119.9999855 magnetization augmentation part 69.9984261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4306 2.2306 1.0306 1.0306 free energy = -0.134863542263E+04 energy without entropy= -0.134863542263E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1334102E-04 (-0.4003523E-04) number of electron 1119.9999855 magnetization augmentation part 69.9984261 magnetization free energy = -0.134863540929E+04 energy without entropy= -0.134863540929E+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 -39.7247 2 -39.7247 3 -38.0962 4 -38.0962 5 -39.3898 6 -39.3898 7 -37.6561 8 -37.6561 9 -38.0761 10 -38.0761 11 -36.8811 12 -36.8811 13 -36.7068 14 -36.7068 15 -38.6119 16 -38.6119 17 -41.9286 18 -44.0731 19 -43.6912 20 -41.7225 21 -42.4561 22 -42.4561 23 -40.9350 24 -40.9350 25 -42.3785 26 -42.3785 27 -40.9595 28 -40.9595 29 -40.6429 30 -40.6429 31 -42.7908 32 -42.7908 33 -98.2542 34 -98.2542 35 -97.2783 36 -97.2783 37 -96.0635 38 -96.0635 39 -99.1902 40 -99.1902 41 -98.6019 42 -98.6019 43 -96.0154 44 -96.0154 45 -96.8353 46 -96.8353 47 -98.1394 48 -98.1394 49 -97.3478 50 -97.3478 51 -96.3413 52 -96.3413 53 -96.5987 54 -96.5987 55 -95.7907 56 -95.7907 57 -96.0859 58 -96.0859 59 -95.6738 60 -95.6738 61 -94.1771 62 -94.1771 63 -97.2335 64 -97.2335 65 -78.1093 66 -78.1093 67 -75.7978 68 -75.7978 69 -76.3737 70 -76.3737 71 -77.8373 72 -77.8373 73 -77.8561 74 -77.8561 75 -76.7359 76 -76.7359 77 -75.8230 78 -75.8230 79 -78.5955 80 -78.5955 81 -77.7579 82 -77.7579 83 -76.7797 84 -76.7797 85 -75.6950 86 -75.6950 87 -78.7017 88 -78.7017 89 -77.7295 90 -77.7295 91 -77.1029 92 -77.1029 93 -75.3158 94 -75.3158 95 -79.0936 96 -79.0936 97 -78.5257 98 -78.5257 99 -75.4030 100 -75.4030 101 -76.6917 102 -76.6917 103 -77.6935 104 -77.6935 105 -78.2314 106 -78.2314 107 -75.9337 108 -75.9337 109 -76.4545 110 -76.4545 111 -77.8757 112 -77.8757 113 -77.8633 114 -77.8633 115 -76.8303 116 -76.8303 117 -75.8054 118 -75.8054 119 -78.7699 120 -78.7699 121 -77.9958 122 -77.9958 123 -75.4000 124 -75.4000 125 -76.1570 126 -76.1570 127 -77.4254 128 -77.4254 129 -79.8337 130 -79.8337 131 -77.7425 132 -77.7425 133 -79.5583 134 -79.5583 135 -77.5684 136 -77.5684 137 -78.8780 138 -78.8780 139 -76.8800 140 -76.8800 141 -77.3683 142 -77.3683 143 -77.7979 144 -77.7979 145 -77.5905 146 -77.5905 147 -77.6356 148 -77.6356 149 -75.8456 150 -75.8456 151 -79.2633 152 -79.2633 153 -79.0379 154 -79.0379 155 -76.8667 156 -76.8667 157 -77.6503 158 -77.6503 159 -78.4216 160 -78.4216 161 -78.7043 162 -78.7043 163 -77.1965 164 -77.1965 165 -77.2344 166 -77.2344 167 -78.1246 168 -78.1246 169 -79.0249 170 -79.0249 171 -77.4973 172 -77.4973 173 -42.9562 174 -42.9562 175 -41.3705 176 -41.3705 177 -43.4226 178 -43.4226 179 -41.0047 180 -41.0047 181 -42.2545 182 -42.2545 183 -40.6946 184 -40.6946 185 -43.2048 186 -43.2048 187 -40.9361 188 -40.9361 189 -42.4181 190 -42.4181 191 -39.2205 192 -39.2205 193 -40.6832 194 -40.6832 195 -40.8643 196 -40.8643 197 -42.0702 198 -42.0702 199 -41.1551 200 -41.1551 201 -40.9872 202 -40.9872 203 -41.0101 204 -41.0101 205 -40.9489 206 -40.9489 207 -40.9808 208 -40.9808 209 -39.1719 210 -39.1719 211 -42.7776 212 -42.7776 213 -41.1017 214 -41.1017 215 -41.0707 216 -41.0707 217 -39.2021 218 -39.2021 219 -42.7584 220 -42.7584 221 -42.7733 222 -42.7733 223 -40.9675 224 -40.9675 225 -41.2379 226 -41.2379 227 -42.0743 228 -42.0743 229 -42.4550 230 -42.4550 231 -39.7640 232 -39.7640 233 -41.1852 234 -41.1852 235 -41.8086 236 -41.8086 237 -42.2007 238 -42.2007 239 -41.3853 240 -41.3853 241 -40.9254 242 -40.9254 243 -41.3406 244 -41.3406 245 -42.1373 246 -42.1373 247 -39.9589 248 -39.9589 249 -40.5216 250 -40.5216 251 -41.6541 252 -41.6541 253 -42.5711 254 -42.5711 255 -41.1207 256 -41.1207 257 -42.4630 258 -42.4630 259 -40.7926 260 -40.7926 E-fermi : -1.4004 XC(G=0): -5.0779 alpha+bet : -4.2727 Fermi energy: -1.4004288276 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.4412 2.00000 2 -32.4412 2.00000 3 -32.1204 2.00000 4 -32.1204 2.00000 5 -31.3420 2.00000 6 -31.3420 2.00000 7 -30.8109 2.00000 8 -30.8109 2.00000 9 -30.8099 2.00000 10 -30.8099 2.00000 11 -30.3896 2.00000 12 -30.3896 2.00000 13 -29.6181 2.00000 14 -29.6181 2.00000 15 -29.4346 2.00000 16 -29.4346 2.00000 17 -27.6360 2.00000 18 -27.5814 2.00000 19 -27.0298 2.00000 20 -26.9908 2.00000 21 -26.6915 2.00000 22 -26.6266 2.00000 23 -26.5495 2.00000 24 -26.4799 2.00000 25 -25.7094 2.00000 26 -25.6392 2.00000 27 -25.2502 2.00000 28 -25.1842 2.00000 29 -24.4702 2.00000 30 -24.4479 2.00000 31 -24.4217 2.00000 32 -24.4153 2.00000 33 -24.3787 2.00000 34 -24.3368 2.00000 35 -24.2815 2.00000 36 -24.2550 2.00000 37 -23.9650 2.00000 38 -23.9644 2.00000 39 -23.7930 2.00000 40 -23.7295 2.00000 41 -23.5605 2.00000 42 -23.5402 2.00000 43 -23.4976 2.00000 44 -23.4901 2.00000 45 -23.4653 2.00000 46 -23.4491 2.00000 47 -23.4194 2.00000 48 -23.4055 2.00000 49 -23.3472 2.00000 50 -23.3384 2.00000 51 -23.3050 2.00000 52 -23.2887 2.00000 53 -23.0718 2.00000 54 -23.0465 2.00000 55 -22.8921 2.00000 56 -22.8891 2.00000 57 -22.8742 2.00000 58 -22.8400 2.00000 59 -22.8286 2.00000 60 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0.61581 20.37281 -0.091299 -0.067423 -0.008444 8.62585 19.15108 20.37281 0.091299 0.067423 -0.008444 7.46243 9.35978 16.71730 0.022785 0.018026 0.138362 4.24853 10.40712 16.71730 -0.022785 -0.018026 0.138362 4.30708 10.61108 12.17585 -0.047573 -0.070673 0.068929 7.40387 9.15582 12.17585 0.047573 0.070673 0.068929 5.00228 15.89556 9.46239 -0.003777 0.041335 -0.022965 6.70867 3.87133 9.46239 0.003777 -0.041335 -0.022965 6.70151 3.78795 19.69720 0.022131 -0.158463 -0.097678 5.00944 15.97895 19.69720 -0.022131 0.158463 -0.097678 3.94316 5.96297 17.54215 -0.014507 0.015286 0.024844 7.76780 13.80392 17.54215 0.014507 -0.015286 0.024844 7.83528 13.75250 11.55568 -0.073779 0.145550 -0.109275 3.87567 6.01440 11.55568 0.073779 -0.145550 -0.109275 8.60785 6.94366 6.49584 0.066264 -0.025221 0.107123 3.10310 12.82324 6.49584 -0.066264 0.025221 0.107123 9.90345 16.70998 14.39991 -0.113546 0.004618 -0.033642 1.80751 3.05692 14.39991 0.113546 -0.004618 -0.033642 3.85389 18.01641 6.21752 0.071550 -0.145072 -0.000216 7.85706 1.75049 6.21752 -0.071550 0.145072 -0.000216 3.08356 8.15570 14.43413 0.075317 0.021539 0.009291 8.62739 11.61120 14.43413 -0.075317 -0.021539 0.009291 4.55111 19.36276 6.58712 0.133378 0.038580 -0.003397 7.15984 0.40414 6.58712 -0.133378 -0.038580 -0.003397 3.50063 9.32046 15.39803 -0.000127 0.005904 -0.149398 8.21032 10.44644 15.39803 0.000127 -0.005904 -0.149398 7.90834 8.34185 6.19532 -0.015161 0.223296 -0.006087 3.80261 11.42505 6.19532 0.015161 -0.223296 -0.006087 9.20766 18.23104 14.35402 -0.008708 -0.053492 0.078819 2.50329 1.53585 14.35402 0.008708 0.053492 0.078819 8.29623 9.73191 6.77114 0.051317 0.030667 -0.007376 3.41473 10.03498 6.77114 -0.051317 -0.030667 -0.007376 9.39726 19.41167 15.35796 0.037525 0.119780 -0.162293 2.31370 0.35523 15.35796 -0.037525 -0.119780 -0.162293 8.67115 14.78635 8.92908 -0.033081 -0.008967 0.023481 3.03980 4.98054 8.92908 0.033081 0.008967 0.023481 3.23289 4.99629 20.24087 0.010108 -0.063587 -0.051995 8.47806 14.77061 20.24087 -0.010108 0.063587 -0.051995 7.59741 4.91492 16.84546 -0.130419 0.010666 0.114520 4.11354 14.85198 16.84546 0.130419 -0.010666 0.114520 4.31898 14.77383 12.02363 0.137259 -0.176183 -0.035494 7.39197 4.99306 12.02363 -0.137259 0.176183 -0.035494 7.92973 16.10503 8.48463 -0.036404 0.005349 -0.034436 3.78122 3.66186 8.48463 0.036404 -0.005349 -0.034436 4.13367 3.75915 20.68553 0.104987 -0.049192 0.090898 7.57728 16.00774 20.68553 -0.104987 0.049192 0.090898 6.69414 6.16565 16.47304 0.008229 -0.084600 0.049961 5.01682 13.60125 16.47304 -0.008229 0.084600 0.049961 5.10063 13.50948 12.59780 0.060262 0.022472 -0.035638 6.61033 6.25742 12.59780 -0.060262 -0.022472 -0.035638 3.38269 18.12927 12.28802 0.064121 0.004884 0.136687 8.32826 1.63763 12.28802 -0.064121 -0.004884 0.136687 8.63012 1.34049 16.67367 -0.062172 -0.058328 0.032151 3.08083 18.42641 16.67367 0.062172 0.058328 0.032151 2.29569 8.29802 20.49239 0.029016 -0.072541 0.033498 9.41526 11.46888 20.49239 -0.029016 0.072541 0.033498 9.78094 11.05896 8.64454 0.031853 -0.021946 0.004527 1.93001 8.70794 8.64454 -0.031853 0.021946 0.004527 4.24076 19.26479 13.01375 -0.204267 0.130274 0.161151 7.47019 0.50211 13.01375 0.204267 -0.130274 0.161151 7.09067 1.21905 16.39571 0.041019 0.004048 -0.013754 4.62029 18.54785 16.39571 -0.041019 -0.004048 -0.013754 3.61850 9.00953 20.92046 -0.144104 -0.057693 -0.055026 8.09245 10.75736 20.92046 0.144104 0.057693 -0.055026 8.28275 11.13610 8.27196 -0.001730 0.035174 -0.040735 3.42820 8.63080 8.27196 0.001730 -0.035174 -0.040735 7.60717 18.87047 8.76770 -0.115483 -0.055901 0.028259 4.10378 0.89642 8.76770 0.115483 0.055901 0.028259 3.84206 1.22076 20.33141 -0.000930 0.087750 0.007697 7.86889 18.54614 20.33141 0.000930 -0.087750 0.007697 6.61454 8.91647 16.93166 -0.012736 -0.018565 -0.035109 5.09641 10.85042 16.93166 0.012736 0.018565 -0.035109 5.11637 11.05245 12.49771 -0.051319 -0.008397 -0.059718 6.59458 8.71445 12.49771 0.051319 0.008397 -0.059718 9.03774 18.56744 8.25549 0.037320 -0.050595 -0.101615 2.67321 1.19946 8.25549 -0.037320 0.050595 -0.101615 2.28475 1.05970 20.79651 0.066473 0.051130 0.046329 9.42620 18.70720 20.79651 -0.066473 -0.051130 0.046329 8.09249 8.67671 16.39506 -0.086147 -0.055535 -0.073367 3.61846 11.09018 16.39506 0.086147 0.055535 -0.073367 3.67768 10.64427 12.92915 0.114226 -0.084273 0.022624 8.03327 9.12263 12.92915 -0.114226 0.084273 0.022624 4.75328 15.91545 8.50408 0.050133 -0.015458 0.054845 6.95768 3.85145 8.50408 -0.050133 0.015458 0.054845 6.89708 4.12225 20.58378 0.050815 0.007449 0.109157 4.81387 15.64464 20.58378 -0.050815 -0.007449 0.109157 3.79755 5.95011 16.57121 0.027884 0.013944 -0.032260 7.91340 13.81679 16.57121 -0.027884 -0.013944 -0.032260 7.91117 13.82991 12.54959 0.009985 0.021442 0.021425 3.79978 5.93698 12.54959 -0.009985 -0.021442 0.021425 4.71937 16.77100 9.80741 0.071136 -0.049018 0.004717 6.99159 2.99590 9.80741 -0.071136 0.049018 0.004717 7.21329 2.92456 19.59793 -0.023726 0.086636 0.002233 4.49766 16.84234 19.59793 0.023726 -0.086636 0.002233 3.69010 6.86898 17.83506 0.075165 -0.008487 -0.013177 8.02085 12.89791 17.83506 -0.075165 0.008487 -0.013177 8.25060 12.88621 11.34982 0.050587 -0.164180 -0.014425 3.46035 6.88069 11.34982 -0.050587 0.164180 -0.014425 8.32228 6.00601 6.37478 -0.041370 -0.047443 0.008875 3.38867 13.76089 6.37478 0.041370 0.047443 0.008875 9.39771 15.89002 14.63294 0.011349 0.070918 -0.040743 2.31324 3.87688 14.63294 -0.011349 -0.070918 -0.040743 9.51137 6.92352 6.90750 -0.067033 -0.058540 -0.161221 2.19958 12.84337 6.90750 0.067033 0.058540 -0.161221 10.75323 16.66873 14.91945 0.031849 -0.016384 -0.084976 0.95772 3.09816 14.91945 -0.031849 0.016384 -0.084976 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000000 -0.055009 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.4898370886 eV energy without entropy= -1370.4898370886 energy(sigma->0) = -1370.48983709 d Force = 0.1012466E-01[-0.975E-04, 0.203E-01] d Energy = 0.9756400E-02 0.368E-03 d Force =-0.1378508E+01[-0.133E+01,-0.143E+01] d Ewald =-0.1378571E+01 0.624E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3472297E-01 (-0.1383434E+01) number of electron 1119.9999859 magnetization augmentation part 70.0080820 magnetization free energy = -0.134867014560E+04 energy without entropy= -0.134867014560E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2751799E-01 (-0.3016494E-01) number of electron 1119.9999859 magnetization augmentation part 70.0069792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9964 0.9964 free energy = -0.134869766359E+04 energy without entropy= -0.134869766359E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1705724E-02 (-0.6542531E-03) number of electron 1119.9999859 magnetization augmentation part 70.0085957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4921 1.0491 1.9352 free energy = -0.134869595787E+04 energy without entropy= -0.134869595787E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3936923E-03 (-0.4606557E-03) number of electron 1119.9999859 magnetization augmentation part 70.0099471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3823 2.1478 0.9996 0.9996 free energy = -0.134869556417E+04 energy without entropy= -0.134869556417E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.7433307E-05 (-0.9917582E-04) number of electron 1119.9999859 magnetization augmentation part 70.0099471 magnetization free energy = -0.134869555674E+04 energy without entropy= -0.134869555674E+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 -39.7220 2 -39.7220 3 -38.0944 4 -38.0944 5 -39.3774 6 -39.3774 7 -37.6610 8 -37.6610 9 -38.0840 10 -38.0840 11 -36.8765 12 -36.8765 13 -36.6985 14 -36.6985 15 -38.6073 16 -38.6073 17 -41.9346 18 -44.0770 19 -43.7098 20 -41.7278 21 -42.4576 22 -42.4576 23 -40.9290 24 -40.9290 25 -42.3913 26 -42.3913 27 -40.9473 28 -40.9473 29 -40.6471 30 -40.6471 31 -42.7952 32 -42.7952 33 -98.2583 34 -98.2583 35 -97.2647 36 -97.2647 37 -96.0510 38 -96.0510 39 -99.1912 40 -99.1912 41 -98.6000 42 -98.6000 43 -95.9977 44 -95.9977 45 -96.8293 46 -96.8293 47 -98.1393 48 -98.1393 49 -97.3408 50 -97.3408 51 -96.3407 52 -96.3407 53 -96.6107 54 -96.6107 55 -95.8008 56 -95.8008 57 -96.0886 58 -96.0886 59 -95.6763 60 -95.6763 61 -94.1631 62 -94.1631 63 -97.2336 64 -97.2336 65 -78.1111 66 -78.1111 67 -75.7788 68 -75.7788 69 -76.3498 70 -76.3498 71 -77.8169 72 -77.8169 73 -77.8611 74 -77.8611 75 -76.7033 76 -76.7033 77 -75.8252 78 -75.8252 79 -78.6291 80 -78.6291 81 -77.7664 82 -77.7664 83 -76.7643 84 -76.7643 85 -75.6967 86 -75.6967 87 -78.6911 88 -78.6911 89 -77.7309 90 -77.7309 91 -77.0958 92 -77.0958 93 -75.2725 94 -75.2725 95 -79.1014 96 -79.1014 97 -78.5163 98 -78.5163 99 -75.3915 100 -75.3915 101 -76.6774 102 -76.6774 103 -77.6942 104 -77.6942 105 -78.2448 106 -78.2448 107 -75.9185 108 -75.9185 109 -76.4495 110 -76.4495 111 -77.8736 112 -77.8736 113 -77.8648 114 -77.8648 115 -76.8340 116 -76.8340 117 -75.7975 118 -75.7975 119 -78.7523 120 -78.7523 121 -77.9911 122 -77.9911 123 -75.3889 124 -75.3889 125 -76.1808 126 -76.1808 127 -77.4438 128 -77.4438 129 -79.8385 130 -79.8385 131 -77.7605 132 -77.7605 133 -79.5716 134 -79.5716 135 -77.5982 136 -77.5982 137 -78.8743 138 -78.8743 139 -76.8819 140 -76.8819 141 -77.3658 142 -77.3658 143 -77.8088 144 -77.8088 145 -77.6015 146 -77.6015 147 -77.6384 148 -77.6384 149 -75.8312 150 -75.8312 151 -79.2860 152 -79.2860 153 -79.0405 154 -79.0405 155 -76.8682 156 -76.8682 157 -77.6609 158 -77.6609 159 -78.4349 160 -78.4349 161 -78.7097 162 -78.7097 163 -77.1862 164 -77.1862 165 -77.2368 166 -77.2368 167 -78.1341 168 -78.1341 169 -79.0133 170 -79.0133 171 -77.5110 172 -77.5110 173 -42.9462 174 -42.9462 175 -41.3840 176 -41.3840 177 -43.4186 178 -43.4186 179 -41.0278 180 -41.0278 181 -42.2853 182 -42.2853 183 -40.7128 184 -40.7128 185 -43.2076 186 -43.2076 187 -40.9625 188 -40.9625 189 -42.4179 190 -42.4179 191 -39.2475 192 -39.2475 193 -40.6725 194 -40.6725 195 -40.8957 196 -40.8957 197 -42.0520 198 -42.0520 199 -41.1463 200 -41.1463 201 -40.9862 202 -40.9862 203 -41.0079 204 -41.0079 205 -40.9620 206 -40.9620 207 -40.9914 208 -40.9914 209 -39.1481 210 -39.1481 211 -42.7956 212 -42.7956 213 -41.1070 214 -41.1070 215 -41.0711 216 -41.0711 217 -39.1946 218 -39.1946 219 -42.7714 220 -42.7714 221 -42.7580 222 -42.7580 223 -40.9364 224 -40.9364 225 -41.2430 226 -41.2430 227 -42.0799 228 -42.0799 229 -42.4265 230 -42.4265 231 -39.7608 232 -39.7608 233 -41.1885 234 -41.1885 235 -41.8197 236 -41.8197 237 -42.2090 238 -42.2090 239 -41.3500 240 -41.3500 241 -40.9282 242 -40.9282 243 -41.3707 244 -41.3707 245 -42.1542 246 -42.1542 247 -39.9691 248 -39.9691 249 -40.5321 250 -40.5321 251 -41.6573 252 -41.6573 253 -42.5585 254 -42.5585 255 -41.1356 256 -41.1356 257 -42.4695 258 -42.4695 259 -40.7979 260 -40.7979 E-fermi : -1.3966 XC(G=0): -5.0792 alpha+bet : -4.2727 Fermi energy: -1.3965897183 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.4387 2.00000 2 -32.4387 2.00000 3 -32.1089 2.00000 4 -32.1089 2.00000 5 -31.3374 2.00000 6 -31.3374 2.00000 7 -30.8184 2.00000 8 -30.8184 2.00000 9 -30.8085 2.00000 10 -30.8085 2.00000 11 -30.3944 2.00000 12 -30.3944 2.00000 13 -29.6136 2.00000 14 -29.6136 2.00000 15 -29.4266 2.00000 16 -29.4266 2.00000 17 -27.6535 2.00000 18 -27.5989 2.00000 19 -27.0436 2.00000 20 -27.0050 2.00000 21 -26.6956 2.00000 22 -26.6310 2.00000 23 -26.5455 2.00000 24 -26.4761 2.00000 25 -25.7031 2.00000 26 -25.6340 2.00000 27 -25.2525 2.00000 28 -25.1881 2.00000 29 -24.4639 2.00000 30 -24.4446 2.00000 31 -24.4185 2.00000 32 -24.4091 2.00000 33 -24.3879 2.00000 34 -24.3466 2.00000 35 -24.2958 2.00000 36 -24.2688 2.00000 37 -23.9770 2.00000 38 -23.9761 2.00000 39 -23.7795 2.00000 40 -23.7138 2.00000 41 -23.5540 2.00000 42 -23.5318 2.00000 43 -23.4988 2.00000 44 -23.4894 2.00000 45 -23.4676 2.00000 46 -23.4596 2.00000 47 -23.4339 2.00000 48 -23.4307 2.00000 49 -23.3530 2.00000 50 -23.3466 2.00000 51 -23.3121 2.00000 52 -23.3020 2.00000 53 -23.0808 2.00000 54 -23.0542 2.00000 55 -22.9022 2.00000 56 -22.9022 2.00000 57 -22.8785 2.00000 58 -22.8515 2.00000 59 -22.8431 2.00000 60 -22.8429 2.00000 61 -22.7020 2.00000 62 -22.6927 2.00000 63 -22.5936 2.00000 64 -22.5684 2.00000 65 -22.5299 2.00000 66 -22.5065 2.00000 67 -22.4942 2.00000 68 -22.4721 2.00000 69 -22.4517 2.00000 70 -22.4511 2.00000 71 -22.4181 2.00000 72 -22.3940 2.00000 73 -22.3821 2.00000 74 -22.3751 2.00000 75 -22.3597 2.00000 76 -22.3378 2.00000 77 -22.2882 2.00000 78 -22.2876 2.00000 79 -22.2662 2.00000 80 -22.2551 2.00000 81 -22.2450 2.00000 82 -22.2081 2.00000 83 -22.1998 2.00000 84 -22.1969 2.00000 85 -22.1806 2.00000 86 -22.1792 2.00000 87 -22.0188 2.00000 88 -22.0183 2.00000 89 -21.8958 2.00000 90 -21.8958 2.00000 91 -21.8866 2.00000 92 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16.67707 0.063411 0.028688 0.045066 3.82661 19.07361 16.67707 -0.063411 -0.028688 0.045066 2.76417 9.17304 20.44052 0.039402 0.089510 -0.019632 8.94678 10.59386 20.44052 -0.039402 -0.089510 -0.019632 8.98668 10.49240 8.54320 0.043967 -0.002738 0.033446 2.72427 9.27449 8.54320 -0.043967 0.002738 0.033446 8.49192 19.27090 8.68817 -0.012382 0.024169 0.012953 3.21903 0.49600 8.68817 0.012382 -0.024169 0.012953 3.08164 0.61827 20.37184 0.014994 0.035465 0.014024 8.62931 19.14863 20.37184 -0.014994 -0.035465 0.014024 7.46476 9.35864 16.72308 0.021855 -0.027182 0.107653 4.24619 10.40825 16.72308 -0.021855 0.027182 0.107653 4.30566 10.61086 12.17689 0.001643 -0.067670 0.054332 7.40530 9.15604 12.17689 -0.001643 0.067670 0.054332 5.00404 15.89630 9.46268 0.021409 0.010486 -0.020413 6.70691 3.87059 9.46268 -0.021409 -0.010486 -0.020413 6.69892 3.78336 19.69972 -0.001063 -0.028690 0.009125 5.01204 15.98354 19.69972 0.001063 0.028690 0.009125 3.94422 5.96248 17.54346 -0.000413 -0.021885 0.016919 7.76673 13.80442 17.54346 0.000413 0.021885 0.016919 7.83506 13.75062 11.55620 -0.069938 0.129720 -0.190284 3.87589 6.01627 11.55620 0.069938 -0.129720 -0.190284 8.60014 6.94268 6.50106 0.049101 -0.012308 0.088498 3.11081 12.82422 6.50106 -0.049101 0.012308 0.088498 9.89936 16.71407 14.40067 -0.066718 0.016790 -0.027602 1.81159 3.05283 14.40067 0.066718 -0.016790 -0.027602 3.85613 18.01730 6.21411 0.056021 -0.105063 -0.003018 7.85482 1.74960 6.21411 -0.056021 0.105063 -0.003018 3.09228 8.16090 14.43015 0.059214 0.029972 0.008761 8.61867 11.60600 14.43015 -0.059214 -0.029972 0.008761 4.55393 19.36269 6.58653 0.100730 0.034911 -0.014682 7.15702 0.40421 6.58653 -0.100730 -0.034911 -0.014682 3.49341 9.31793 15.40747 0.018186 0.027893 -0.111553 8.21754 10.44897 15.40747 -0.018186 -0.027893 -0.111553 7.90858 8.34608 6.19212 -0.003968 0.164975 0.016542 3.80237 11.42082 6.19212 0.003968 -0.164975 0.016542 9.20999 18.23600 14.35385 -0.023256 -0.055591 0.095815 2.50096 1.53089 14.35385 0.023256 0.055591 0.095815 8.30032 9.73395 6.77393 0.024386 0.007252 -0.013153 3.41063 10.03295 6.77393 -0.024386 -0.007252 -0.013153 9.39113 19.41244 15.36519 0.047003 0.120503 -0.135049 2.31982 0.35446 15.36519 -0.047003 -0.120503 -0.135049 8.67426 14.78251 8.92721 -0.019494 -0.026515 0.027443 3.03669 4.98438 8.92721 0.019494 0.026515 0.027443 3.23583 4.99544 20.24081 -0.031472 -0.012861 -0.024455 8.47513 14.77146 20.24081 0.031472 0.012861 -0.024455 7.59976 4.90969 16.84623 -0.137029 0.018386 0.112698 4.11119 14.85720 16.84623 0.137029 -0.018386 0.112698 4.32154 14.77029 12.02368 0.102973 -0.134013 -0.016310 7.38942 4.99660 12.02368 -0.102973 0.134013 -0.016310 7.93567 16.10297 8.48517 -0.043929 -0.036585 0.015661 3.77528 3.66392 8.48517 0.043929 0.036585 0.015661 4.13955 3.76224 20.68657 0.096437 -0.032710 0.069309 7.57140 16.00465 20.68657 -0.096437 0.032710 0.069309 6.69684 6.16090 16.47135 0.011934 -0.088686 0.055014 5.01411 13.60600 16.47135 -0.011934 0.088686 0.055014 5.10554 13.50812 12.59847 0.047220 0.039720 -0.052487 6.60541 6.25877 12.59847 -0.047220 -0.039720 -0.052487 3.38919 18.13023 12.29305 0.057592 -0.004104 0.146558 8.32177 1.63667 12.29305 -0.057592 0.004104 0.146558 8.63351 1.33536 16.67112 -0.047068 -0.044088 0.058160 3.07744 18.43154 16.67112 0.047068 0.044088 0.058160 2.29776 8.29759 20.49330 0.048410 -0.038669 0.037824 9.41319 11.46931 20.49330 -0.048410 0.038669 0.037824 9.78790 11.05010 8.64285 0.033488 -0.022928 0.019398 1.92306 8.71679 8.64285 -0.033488 0.022928 0.019398 4.21744 19.28470 13.02768 -0.166395 0.120607 0.160483 7.49351 0.48220 13.02768 0.166395 -0.120607 0.160483 7.09401 1.22499 16.39349 0.050414 -0.012182 0.018051 4.61694 18.54191 16.39349 -0.050414 0.012182 0.018051 3.62070 9.00940 20.92092 -0.085423 -0.069625 -0.029378 8.09026 10.75749 20.92092 0.085423 0.069625 -0.029378 8.29053 11.13946 8.26879 0.036454 -0.000114 -0.018403 3.42043 8.62743 8.26879 -0.036454 0.000114 -0.018403 7.60309 18.87396 8.77001 -0.062968 -0.018888 0.033943 4.10786 0.89293 8.77001 0.062968 0.018888 0.033943 3.83963 1.22608 20.33203 -0.087952 0.003977 0.006657 7.87132 18.54082 20.33203 0.087952 -0.003977 0.006657 6.61212 8.92066 16.93041 -0.007275 -0.004884 -0.019178 5.09883 10.84624 16.93041 0.007275 0.004884 -0.019178 5.11733 11.05202 12.49512 -0.091999 -0.020892 -0.059879 6.59362 8.71488 12.49512 0.091999 0.020892 -0.059879 9.03139 18.56798 8.25345 -0.016064 0.041073 -0.046271 2.67956 1.19892 8.25345 0.016064 -0.041073 -0.046271 2.28258 1.06289 20.79753 0.055261 0.041076 0.036393 9.42837 18.70400 20.79753 -0.055261 -0.041076 0.036393 8.08599 8.67040 16.39341 -0.086032 -0.022539 -0.059789 3.62497 11.09650 16.39341 0.086032 0.022539 -0.059789 3.68228 10.63313 12.93506 0.109725 -0.077090 0.033391 8.02867 9.13377 12.93506 -0.109725 0.077090 0.033391 4.75363 15.91866 8.50520 0.047880 -0.020115 0.043600 6.95732 3.84824 8.50520 -0.047880 0.020115 0.043600 6.89911 4.12257 20.58558 0.030342 -0.023385 0.015177 4.81185 15.64433 20.58558 -0.030342 0.023385 0.015177 3.80024 5.95078 16.57239 0.023358 0.016217 -0.033603 7.91071 13.81612 16.57239 -0.023358 -0.016217 -0.033603 7.91145 13.83083 12.54782 0.019075 0.016102 0.094443 3.79950 5.93607 12.54782 -0.019075 -0.016102 0.094443 4.72542 16.77129 9.80975 0.059931 -0.017909 0.016534 6.98553 2.99561 9.80975 -0.059931 0.017909 0.016534 7.21328 2.92427 19.60133 0.014039 0.006182 -0.018894 4.49767 16.84263 19.60133 -0.014039 -0.006182 -0.018894 3.69862 6.86935 17.83695 0.062064 0.027777 -0.004329 8.01233 12.89755 17.83695 -0.062064 -0.027777 -0.004329 8.25128 12.88455 11.34963 0.048317 -0.156829 -0.002809 3.45968 6.88234 11.34963 -0.048317 0.156829 -0.002809 8.31967 6.00419 6.37491 -0.043911 -0.052532 0.004287 3.39128 13.76271 6.37491 0.043911 0.052532 0.004287 9.39459 15.89408 14.63356 -0.003215 0.054308 -0.037494 2.31637 3.87282 14.63356 0.003215 -0.054308 -0.037494 9.50868 6.92457 6.89862 -0.035772 -0.064453 -0.132622 2.20228 12.84233 6.89862 0.035772 0.064453 -0.132622 10.75197 16.67020 14.91654 0.009068 -0.013480 -0.093178 0.95898 3.09670 14.91654 -0.009068 0.013480 -0.093178 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000000 0.000849 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.5463054889 eV energy without entropy= -1370.5463054889 energy(sigma->0) = -1370.54630549 d Force = 0.5676453E-01[ 0.421E-01, 0.714E-01] d Energy = 0.5646840E-01 0.296E-03 d Force =-0.1658897E+02[-0.164E+02,-0.168E+02] d Ewald =-0.1658925E+02 0.273E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.056468 1 .order -0.056765 -0.071425 -0.042104 (g-gl).g = 0.220E+00 g.g = 0.205E+00 gl.gl = 0.214E+00 g(Force) = 0.205E+00 g(Stress)= 0.000E+00 ortho =-0.413E-03 gamma = 1.02716 trial = 0.34841 opt step = 0.84872 (harmonic = 0.84872) maximal distance =0.05679321 next E = -1370.576832 (d E = -0.08699) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1807508E-01 (-0.2848940E+01) number of electron 1119.9999871 magnetization augmentation part 70.0223505 magnetization free energy = -0.134867748910E+04 energy without entropy= -0.134867748910E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5681493E-01 (-0.6224927E-01) number of electron 1119.9999871 magnetization augmentation part 70.0214856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9982 0.9982 free energy = -0.134873430402E+04 energy without entropy= -0.134873430402E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3532182E-02 (-0.1348518E-02) number of electron 1119.9999871 magnetization augmentation part 70.0228320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4949 1.0490 1.9408 free energy = -0.134873077184E+04 energy without entropy= -0.134873077184E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.8601983E-03 (-0.9520472E-03) number of electron 1119.9999871 magnetization augmentation part 70.0243167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3865 2.1545 1.0024 1.0024 free energy = -0.134872991164E+04 energy without entropy= -0.134872991164E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2244220E-04 (-0.2068433E-03) number of electron 1119.9999871 magnetization augmentation part 70.0231014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 2.4860 1.0912 1.0912 0.8020 free energy = -0.134872988920E+04 energy without entropy= -0.134872988920E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1068028E-04 (-0.3991244E-04) number of electron 1119.9999871 magnetization augmentation part 70.0231014 magnetization free energy = -0.134872989988E+04 energy without entropy= -0.134872989988E+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 -39.7174 2 -39.7174 3 -38.0954 4 -38.0954 5 -39.3584 6 -39.3584 7 -37.6729 8 -37.6729 9 -38.0973 10 -38.0973 11 -36.8735 12 -36.8735 13 -36.6874 14 -36.6874 15 -38.6005 16 -38.6005 17 -41.9445 18 -44.0848 19 -43.7382 20 -41.7371 21 -42.4615 22 -42.4615 23 -40.9237 24 -40.9237 25 -42.4099 26 -42.4099 27 -40.9265 28 -40.9265 29 -40.6503 30 -40.6503 31 -42.8046 32 -42.8046 33 -98.2652 34 -98.2652 35 -97.2459 36 -97.2459 37 -96.0290 38 -96.0290 39 -99.1963 40 -99.1963 41 -98.5975 42 -98.5975 43 -95.9726 44 -95.9726 45 -96.8224 46 -96.8224 47 -98.1414 48 -98.1414 49 -97.3300 50 -97.3300 51 -96.3438 52 -96.3438 53 -96.6273 54 -96.6273 55 -95.8198 56 -95.8198 57 -96.0949 58 -96.0949 59 -95.6836 60 -95.6836 61 -94.1427 62 -94.1427 63 -97.2333 64 -97.2333 65 -78.1124 66 -78.1124 67 -75.7522 68 -75.7522 69 -76.3169 70 -76.3169 71 -77.7929 72 -77.7929 73 -77.8673 74 -77.8673 75 -76.6574 76 -76.6574 77 -75.8263 78 -75.8263 79 -78.6768 80 -78.6768 81 -77.7815 82 -77.7815 83 -76.7453 84 -76.7453 85 -75.6949 86 -75.6949 87 -78.6799 88 -78.6799 89 -77.7338 90 -77.7338 91 -77.0844 92 -77.0844 93 -75.2088 94 -75.2088 95 -79.1163 96 -79.1163 97 -78.5009 98 -78.5009 99 -75.3724 100 -75.3724 101 -76.6569 102 -76.6569 103 -77.6939 104 -77.6939 105 -78.2626 106 -78.2626 107 -75.8996 108 -75.8996 109 -76.4430 110 -76.4430 111 -77.8777 112 -77.8777 113 -77.8689 114 -77.8689 115 -76.8407 116 -76.8407 117 -75.7817 118 -75.7817 119 -78.7296 120 -78.7296 121 -77.9858 122 -77.9858 123 -75.3713 124 -75.3713 125 -76.2163 126 -76.2163 127 -77.4694 128 -77.4694 129 -79.8467 130 -79.8467 131 -77.7875 132 -77.7875 133 -79.5896 134 -79.5896 135 -77.6432 136 -77.6432 137 -78.8694 138 -78.8694 139 -76.8859 140 -76.8859 141 -77.3637 142 -77.3637 143 -77.8285 144 -77.8285 145 -77.6145 146 -77.6145 147 -77.6431 148 -77.6431 149 -75.8048 150 -75.8048 151 -79.3214 152 -79.3214 153 -79.0470 154 -79.0470 155 -76.8669 156 -76.8669 157 -77.6768 158 -77.6768 159 -78.4573 160 -78.4573 161 -78.7161 162 -78.7161 163 -77.1727 164 -77.1727 165 -77.2437 166 -77.2437 167 -78.1516 168 -78.1516 169 -78.9964 170 -78.9964 171 -77.5332 172 -77.5332 173 -42.9322 174 -42.9322 175 -41.4036 176 -41.4036 177 -43.4142 178 -43.4142 179 -41.0623 180 -41.0623 181 -42.3301 182 -42.3301 183 -40.7416 184 -40.7416 185 -43.2125 186 -43.2125 187 -41.0014 188 -41.0014 189 -42.4174 190 -42.4174 191 -39.2884 192 -39.2884 193 -40.6627 194 -40.6627 195 -40.9462 196 -40.9462 197 -42.0256 198 -42.0256 199 -41.1359 200 -41.1359 201 -40.9909 202 -40.9909 203 -41.0097 204 -41.0097 205 -40.9792 206 -40.9792 207 -41.0037 208 -41.0037 209 -39.1080 210 -39.1080 211 -42.8210 212 -42.8210 213 -41.0977 214 -41.0977 215 -41.0691 216 -41.0691 217 -39.1770 218 -39.1770 219 -42.7896 220 -42.7896 221 -42.7372 222 -42.7372 223 -40.8904 224 -40.8904 225 -41.2490 226 -41.2490 227 -42.0949 228 -42.0949 229 -42.3867 230 -42.3867 231 -39.7536 232 -39.7536 233 -41.1914 234 -41.1914 235 -41.8393 236 -41.8393 237 -42.2206 238 -42.2206 239 -41.2997 240 -41.2997 241 -40.9374 242 -40.9374 243 -41.4189 244 -41.4189 245 -42.1782 246 -42.1782 247 -39.9838 248 -39.9838 249 -40.5497 250 -40.5497 251 -41.6656 252 -41.6656 253 -42.5369 254 -42.5369 255 -41.1626 256 -41.1626 257 -42.4726 258 -42.4726 259 -40.8097 260 -40.8097 E-fermi : -1.3904 XC(G=0): -5.0798 alpha+bet : -4.2727 Fermi energy: -1.3904172814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.4344 2.00000 2 -32.4344 2.00000 3 -32.0910 2.00000 4 -32.0910 2.00000 5 -31.3305 2.00000 6 -31.3305 2.00000 7 -30.8316 2.00000 8 -30.8316 2.00000 9 -30.8099 2.00000 10 -30.8099 2.00000 11 -30.4061 2.00000 12 -30.4061 2.00000 13 -29.6107 2.00000 14 -29.6107 2.00000 15 -29.4158 2.00000 16 -29.4158 2.00000 17 -27.6827 2.00000 18 -27.6280 2.00000 19 -27.0628 2.00000 20 -27.0249 2.00000 21 -26.7025 2.00000 22 -26.6383 2.00000 23 -26.5426 2.00000 24 -26.4733 2.00000 25 -25.6954 2.00000 26 -25.6279 2.00000 27 -25.2581 2.00000 28 -25.1961 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14.04129 11.75683 -0.067417 0.024586 0.064386 6.72606 5.72560 11.75683 0.067417 -0.024586 0.064386 3.66724 19.08436 12.23897 -0.055503 0.125026 0.006398 8.04372 0.68253 12.23897 0.055503 -0.125026 0.006398 7.88146 0.69641 16.68699 0.022692 0.025414 -0.039955 3.82949 19.07049 16.68699 -0.022692 -0.025414 -0.039955 2.76779 9.17395 20.44471 -0.075266 0.045737 -0.087046 8.94317 10.59295 20.44471 0.075266 -0.045737 -0.087046 8.99032 10.48836 8.54261 -0.022689 0.084452 -0.031652 2.72063 9.27854 8.54261 0.022689 -0.084452 -0.031652 8.48717 19.27845 8.68934 0.005392 -0.183945 -0.071298 3.22378 0.48845 8.68934 -0.005392 0.183945 -0.071298 3.07668 0.62179 20.37044 0.168539 0.177501 0.057120 8.63427 19.14511 20.37044 -0.168539 -0.177501 0.057120 7.46811 9.35701 16.73137 -0.005868 -0.092393 0.032564 4.24284 10.40989 16.73137 0.005868 0.092393 0.032564 4.30361 10.61055 12.17838 0.072895 -0.064474 0.040333 7.40735 9.15635 12.17838 -0.072895 0.064474 0.040333 5.00656 15.89736 9.46310 0.049218 -0.031082 -0.020367 6.70440 3.86953 9.46310 -0.049218 0.031082 -0.020367 6.69518 3.77677 19.70333 -0.044133 0.170808 0.172333 5.01577 15.99012 19.70333 0.044133 -0.170808 0.172333 3.94574 5.96177 17.54533 0.015447 -0.068347 -0.016213 7.76521 13.80513 17.54533 -0.015447 0.068347 -0.016213 7.83475 13.74793 11.55695 -0.076781 0.121810 -0.301391 3.87620 6.01897 11.55695 0.076781 -0.121810 -0.301391 8.58907 6.94127 6.50857 0.028192 0.001050 0.054847 3.12189 12.82563 6.50857 -0.028192 -0.001050 0.054847 9.89350 16.71993 14.40177 0.010952 0.027014 -0.022531 1.81746 3.04696 14.40177 -0.010952 -0.027014 -0.022531 3.85935 18.01857 6.20920 0.033594 -0.047828 -0.005996 7.85160 1.74833 6.20920 -0.033594 0.047828 -0.005996 3.10480 8.16837 14.42444 0.035582 0.055264 0.012615 8.60615 11.59853 14.42444 -0.035582 -0.055264 0.012615 4.55798 19.36258 6.58567 0.053019 0.029816 -0.030758 7.15297 0.40431 6.58567 -0.053019 -0.029816 -0.030758 3.48305 9.31429 15.42103 0.039931 0.057025 -0.058830 8.22790 10.45260 15.42103 -0.039931 -0.057025 -0.058830 7.90893 8.35215 6.18753 0.013141 0.080501 0.047951 3.80202 11.41474 6.18753 -0.013141 -0.080501 0.047951 9.21333 18.24313 14.35361 -0.046075 -0.055142 0.122865 2.49762 1.52377 14.35361 0.046075 0.055142 0.122865 8.30619 9.73687 6.77793 -0.013817 -0.025477 -0.019961 3.40476 10.03003 6.77793 0.013817 0.025477 -0.019961 9.38234 19.41355 15.37556 0.058482 0.120808 -0.097682 2.32861 0.35335 15.37556 -0.058482 -0.120808 -0.097682 8.67873 14.77700 8.92452 -0.000200 -0.050612 0.033643 3.03222 4.98990 8.92452 0.000200 0.050612 0.033643 3.24004 4.99422 20.24071 -0.095377 0.063983 0.017393 8.47092 14.77268 20.24071 0.095377 -0.063983 0.017393 7.60314 4.90219 16.84734 -0.145856 0.029516 0.110640 4.10781 14.86471 16.84734 0.145856 -0.029516 0.110640 4.32520 14.76521 12.02376 0.051804 -0.072035 0.012641 7.38575 5.00169 12.02376 -0.051804 0.072035 0.012641 7.94421 16.10002 8.48595 -0.054673 -0.095796 0.086922 3.76674 3.66688 8.48595 0.054673 0.095796 0.086922 4.14799 3.76668 20.68808 0.084657 -0.008670 0.039000 7.56296 16.00022 20.68808 -0.084657 0.008670 0.039000 6.70073 6.15407 16.46893 0.017670 -0.093389 0.062337 5.01023 13.61282 16.46893 -0.017670 0.093389 0.062337 5.11259 13.50618 12.59943 0.028267 0.065429 -0.076670 6.59836 6.26072 12.59943 -0.028267 -0.065429 -0.076670 3.39851 18.13160 12.30028 0.050847 -0.011851 0.163806 8.31244 1.63530 12.30028 -0.050847 0.011851 0.163806 8.63838 1.32799 16.66747 -0.033437 -0.032519 0.096784 3.07258 18.43891 16.66747 0.033437 0.032519 0.096784 2.30073 8.29696 20.49460 0.076347 0.011628 0.044997 9.41022 11.46994 20.49460 -0.076347 -0.011628 0.044997 9.79789 11.03738 8.64042 0.030342 -0.027670 0.040930 1.91306 8.72951 8.64042 -0.030342 0.027670 0.040930 4.18397 19.31330 13.04769 -0.145220 0.087135 0.107703 7.52699 0.45360 13.04769 0.145220 -0.087135 0.107703 7.09882 1.23351 16.39030 0.069363 -0.041199 0.066889 4.61213 18.53338 16.39030 -0.069363 0.041199 0.066889 3.62385 9.00922 20.92159 -0.000395 -0.086731 0.008374 8.08710 10.75768 20.92159 0.000395 0.086731 0.008374 8.30169 11.14430 8.26423 0.096558 -0.055751 0.016414 3.40927 8.62260 8.26423 -0.096558 0.055751 0.016414 7.59724 18.87898 8.77332 0.014623 0.035586 0.042206 4.11371 0.88792 8.77332 -0.014623 -0.035586 0.042206 3.83614 1.23372 20.33292 -0.208935 -0.113991 0.005102 7.87481 18.53318 20.33292 0.208935 0.113991 0.005102 6.60865 8.92667 16.92862 0.006941 0.019020 0.005326 5.10230 10.84022 16.92862 -0.006941 -0.019020 0.005326 5.11871 11.05140 12.49141 -0.150515 -0.039008 -0.058736 6.59224 8.71550 12.49141 0.150515 0.039008 -0.058736 9.02227 18.56876 8.25053 -0.089752 0.172698 0.033224 2.68868 1.19814 8.25053 0.089752 -0.172698 0.033224 2.27946 1.06748 20.79901 0.037995 0.026416 0.022903 9.43149 18.69942 20.79901 -0.037995 -0.026416 0.022903 8.07664 8.66133 16.39103 -0.089598 0.033124 -0.035128 3.63431 11.10556 16.39103 0.089598 -0.033124 -0.035128 3.68888 10.61713 12.94355 0.107765 -0.069186 0.042823 8.02207 9.14977 12.94355 -0.107765 0.069186 0.042823 4.75414 15.92327 8.50680 0.044551 -0.026832 0.028293 6.95681 3.84362 8.50680 -0.044551 0.026832 0.028293 6.90201 4.12303 20.58817 -0.001197 -0.068480 -0.116789 4.80894 15.64387 20.58817 0.001197 0.068480 -0.116789 3.80411 5.95173 16.57409 0.017176 0.019908 -0.034440 7.90684 13.81516 16.57409 -0.017176 -0.019908 -0.034440 7.91186 13.83214 12.54528 0.032476 0.009388 0.200929 3.79910 5.93476 12.54528 -0.032476 -0.009388 0.200929 4.73412 16.77170 9.81312 0.045082 0.027004 0.034486 6.97683 2.99520 9.81312 -0.045082 -0.027004 0.034486 7.21326 2.92385 19.60623 0.070961 -0.111108 -0.048574 4.49769 16.84304 19.60623 -0.070961 0.111108 -0.048574 3.71086 6.86987 17.83966 0.045519 0.077808 0.008823 8.00010 12.89702 17.83966 -0.045519 -0.077808 0.008823 8.25225 12.88218 11.34935 0.045205 -0.146136 0.014229 3.45870 6.88472 11.34935 -0.045205 0.146136 0.014229 8.31593 6.00157 6.37510 -0.047532 -0.054774 -0.000968 3.39502 13.76533 6.37510 0.047532 0.054774 -0.000968 9.39010 15.89992 14.63444 -0.024077 0.031875 -0.032306 2.32085 3.86698 14.63444 0.024077 -0.031875 -0.032306 9.50481 6.92606 6.88587 -0.003063 -0.071952 -0.097902 2.20614 12.84083 6.88587 0.003063 0.071952 -0.097902 10.75017 16.67231 14.91235 -0.024650 -0.009119 -0.103522 0.96078 3.09459 14.91235 0.024650 0.009119 -0.103522 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000001 -0.092808 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.5747151979 eV energy without entropy= -1370.5747151979 energy(sigma->0) = -1370.57471520 d Force = 0.2795411E-01[-0.455E-02, 0.605E-01] d Energy = 0.2840971E-01-0.456E-03 d Force =-0.2323703E+02[-0.229E+02,-0.236E+02] d Ewald =-0.2323729E+02 0.260E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2948329E-01 (-0.1260717E+01) number of electron 1119.9999890 magnetization augmentation part 70.0176158 magnetization free energy = -0.134875937249E+04 energy without entropy= -0.134875937249E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2588280E-01 (-0.2867257E-01) number of electron 1119.9999890 magnetization augmentation part 70.0245487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0042 1.0042 free energy = -0.134878525529E+04 energy without entropy= -0.134878525529E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1496454E-02 (-0.6764670E-03) number of electron 1119.9999890 magnetization augmentation part 70.0208469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 1.0547 1.8291 free energy = -0.134878375884E+04 energy without entropy= -0.134878375884E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3074771E-03 (-0.4215177E-03) number of electron 1119.9999890 magnetization augmentation part 70.0176977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3961 2.1612 1.0136 1.0136 free energy = -0.134878345136E+04 energy without entropy= -0.134878345136E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.1292877E-04 (-0.8579472E-04) number of electron 1119.9999890 magnetization augmentation part 70.0176977 magnetization free energy = -0.134878346429E+04 energy without entropy= -0.134878346429E+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 -39.7082 2 -39.7082 3 -38.0861 4 -38.0861 5 -39.3427 6 -39.3427 7 -37.6680 8 -37.6680 9 -38.0934 10 -38.0934 11 -36.8666 12 -36.8666 13 -36.6792 14 -36.6792 15 -38.5944 16 -38.5944 17 -41.9357 18 -44.0732 19 -43.7528 20 -41.7383 21 -42.4597 22 -42.4597 23 -40.9114 24 -40.9114 25 -42.4054 26 -42.4054 27 -40.9293 28 -40.9293 29 -40.6460 30 -40.6460 31 -42.8108 32 -42.8108 33 -98.2565 34 -98.2565 35 -97.2479 36 -97.2479 37 -96.0328 38 -96.0328 39 -99.2025 40 -99.2025 41 -98.5997 42 -98.5997 43 -95.9782 44 -95.9782 45 -96.8247 46 -96.8247 47 -98.1376 48 -98.1376 49 -97.3180 50 -97.3180 51 -96.3441 52 -96.3441 53 -96.6259 54 -96.6259 55 -95.8212 56 -95.8212 57 -96.0850 58 -96.0850 59 -95.6753 60 -95.6753 61 -94.1424 62 -94.1424 63 -97.2239 64 -97.2239 65 -78.1180 66 -78.1180 67 -75.7571 68 -75.7571 69 -76.3338 70 -76.3338 71 -77.8069 72 -77.8069 73 -77.8669 74 -77.8669 75 -76.6829 76 -76.6829 77 -75.8155 78 -75.8155 79 -78.6609 80 -78.6609 81 -77.7670 82 -77.7670 83 -76.7447 84 -76.7447 85 -75.6701 86 -75.6701 87 -78.7188 88 -78.7188 89 -77.7204 90 -77.7204 91 -77.0723 92 -77.0723 93 -75.2560 94 -75.2560 95 -79.0925 96 -79.0925 97 -78.5224 98 -78.5224 99 -75.3730 100 -75.3730 101 -76.6406 102 -76.6406 103 -77.7017 104 -77.7017 105 -78.2392 106 -78.2392 107 -75.9021 108 -75.9021 109 -76.4533 110 -76.4533 111 -77.8600 112 -77.8600 113 -77.8617 114 -77.8617 115 -76.8246 116 -76.8246 117 -75.7706 118 -75.7706 119 -78.7484 120 -78.7484 121 -77.9736 122 -77.9736 123 -75.3744 124 -75.3744 125 -76.2065 126 -76.2065 127 -77.4489 128 -77.4489 129 -79.8446 130 -79.8446 131 -77.8042 132 -77.8042 133 -79.5994 134 -79.5994 135 -77.6606 136 -77.6606 137 -78.8626 138 -78.8626 139 -76.8808 140 -76.8808 141 -77.3662 142 -77.3662 143 -77.8450 144 -77.8450 145 -77.6047 146 -77.6047 147 -77.6565 148 -77.6565 149 -75.8092 150 -75.8092 151 -79.3355 152 -79.3355 153 -79.0470 154 -79.0470 155 -76.8797 156 -76.8797 157 -77.6828 158 -77.6828 159 -78.4731 160 -78.4731 161 -78.7146 162 -78.7146 163 -77.1603 164 -77.1603 165 -77.2378 166 -77.2378 167 -78.1365 168 -78.1365 169 -78.9761 170 -78.9761 171 -77.5412 172 -77.5412 173 -42.9133 174 -42.9133 175 -41.4366 176 -41.4366 177 -43.4054 178 -43.4054 179 -41.0604 180 -41.0604 181 -42.3740 182 -42.3740 183 -40.7517 184 -40.7517 185 -43.2232 186 -43.2232 187 -41.0056 188 -41.0056 189 -42.4096 190 -42.4096 191 -39.2844 192 -39.2844 193 -40.6959 194 -40.6959 195 -40.9985 196 -40.9985 197 -42.0327 198 -42.0327 199 -41.1137 200 -41.1137 201 -41.0133 202 -41.0133 203 -41.0280 204 -41.0280 205 -40.9564 206 -40.9564 207 -41.0281 208 -41.0281 209 -39.1029 210 -39.1029 211 -42.8340 212 -42.8340 213 -41.0601 214 -41.0601 215 -41.0871 216 -41.0871 217 -39.1812 218 -39.1812 219 -42.8119 220 -42.8119 221 -42.7325 222 -42.7325 223 -40.9413 224 -40.9413 225 -41.2545 226 -41.2545 227 -42.1302 228 -42.1302 229 -42.4099 230 -42.4099 231 -39.7547 232 -39.7547 233 -41.2038 234 -41.2038 235 -41.8518 236 -41.8518 237 -42.2282 238 -42.2282 239 -41.3166 240 -41.3166 241 -40.9326 242 -40.9326 243 -41.3646 244 -41.3646 245 -42.1717 246 -42.1717 247 -39.9547 248 -39.9547 249 -40.5345 250 -40.5345 251 -41.6148 252 -41.6148 253 -42.5032 254 -42.5032 255 -41.1718 256 -41.1718 257 -42.4754 258 -42.4754 259 -40.8179 260 -40.8179 E-fermi : -1.3911 XC(G=0): -5.0789 alpha+bet : -4.2727 Fermi energy: -1.3911093158 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.4254 2.00000 2 -32.4254 2.00000 3 -32.0762 2.00000 4 -32.0761 2.00000 5 -31.3245 2.00000 6 -31.3245 2.00000 7 -30.8277 2.00000 8 -30.8277 2.00000 9 -30.8009 2.00000 10 -30.8009 2.00000 11 -30.4012 2.00000 12 -30.4012 2.00000 13 -29.6041 2.00000 14 -29.6041 2.00000 15 -29.4079 2.00000 16 -29.4079 2.00000 17 -27.6868 2.00000 18 -27.6324 2.00000 19 -27.0429 2.00000 20 -27.0049 2.00000 21 -26.6918 2.00000 22 -26.6280 2.00000 23 -26.5351 2.00000 24 -26.4646 2.00000 25 -25.6861 2.00000 26 -25.6181 2.00000 27 -25.2505 2.00000 28 -25.1885 2.00000 29 -24.4394 2.00000 30 -24.4298 2.00000 31 -24.4037 2.00000 32 -24.3953 2.00000 33 -24.3845 2.00000 34 -24.3549 2.00000 35 -24.3353 2.00000 36 -24.3079 2.00000 37 -24.0103 2.00000 38 -24.0059 2.00000 39 -23.7666 2.00000 40 -23.6954 2.00000 41 -23.5701 2.00000 42 -23.5355 2.00000 43 -23.5041 2.00000 44 -23.4975 2.00000 45 -23.4710 2.00000 46 -23.4693 2.00000 47 -23.4411 2.00000 48 -23.4374 2.00000 49 -23.3666 2.00000 50 -23.3613 2.00000 51 -23.3253 2.00000 52 -23.3131 2.00000 53 -23.1184 2.00000 54 -23.0901 2.00000 55 -22.8953 2.00000 56 -22.8878 2.00000 57 -22.8752 2.00000 58 -22.8545 2.00000 59 -22.8329 2.00000 60 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0.151015 -0.037802 3.07557 0.62628 20.37025 0.042944 0.087991 0.081633 8.63538 19.14062 20.37025 -0.042944 -0.087991 0.081633 7.47021 9.35480 16.73714 -0.021415 -0.079725 0.002808 4.24074 10.41209 16.73714 0.021415 0.079725 0.002808 4.30319 10.60954 12.17984 0.012461 -0.098808 -0.002428 7.40776 9.15735 12.17984 -0.012461 0.098808 -0.002428 5.00880 15.89766 9.46311 0.074079 -0.029016 0.016237 6.70216 3.86923 9.46311 -0.074079 0.029016 0.016237 6.69222 3.77464 19.70781 -0.031410 0.079921 0.073593 5.01873 15.99226 19.70781 0.031410 -0.079921 0.073593 3.94692 5.96046 17.54634 0.004943 -0.023369 -0.011885 7.76403 13.80644 17.54634 -0.004943 0.023369 -0.011885 7.83359 13.74770 11.55367 0.011193 0.008022 -0.131144 3.87736 6.01919 11.55367 -0.011193 -0.008022 -0.131144 8.58226 6.94037 6.51410 -0.031010 -0.033342 0.029057 3.12870 12.82653 6.51410 0.031010 0.033342 0.029057 9.88984 16.72407 14.40220 0.018184 0.036144 -0.042653 1.82111 3.04283 14.40220 -0.018184 -0.036144 -0.042653 3.86185 18.01879 6.20596 0.021423 0.001423 -0.003674 7.84910 1.74810 6.20596 -0.021423 -0.001423 -0.003674 3.11334 8.17389 14.42090 0.026374 -0.020039 -0.003049 8.59761 11.59301 14.42090 -0.026374 0.020039 -0.003049 4.56126 19.36289 6.58474 0.024180 0.022172 -0.038877 7.14969 0.40401 6.58474 -0.024180 -0.022172 -0.038877 3.47684 9.31265 15.42907 0.014113 0.060195 -0.102160 8.23411 10.45424 15.42907 -0.014113 -0.060195 -0.102160 7.90932 8.35709 6.18516 0.040732 -0.027607 0.063974 3.80164 11.40981 6.18516 -0.040732 0.027607 0.063974 9.21491 18.24705 14.35499 -0.058406 -0.068280 0.128758 2.49604 1.51985 14.35499 0.058406 0.068280 0.128758 8.30982 9.73844 6.78027 -0.007305 -0.029557 -0.002296 3.40113 10.02845 6.78027 0.007305 0.029557 -0.002296 9.37738 19.41577 15.38105 0.036341 0.107411 -0.129159 2.33357 0.35113 15.38105 -0.036341 -0.107411 -0.129159 8.68162 14.77280 8.92320 0.006754 -0.052679 0.034653 3.02933 4.99409 8.92320 -0.006754 0.052679 0.034653 3.24157 4.99423 20.24087 -0.085423 0.057352 0.012413 8.46938 14.77267 20.24087 0.085423 -0.057352 0.012413 7.60351 4.89770 16.84943 -0.057200 -0.030042 0.058938 4.10744 14.86919 16.84943 0.057200 0.030042 0.058938 4.32821 14.76103 12.02397 -0.025903 0.013883 0.049980 7.38274 5.00587 12.02397 0.025903 -0.013883 0.049980 7.94905 16.09691 8.48754 -0.057952 -0.071549 0.064241 3.76191 3.66999 8.48754 0.057952 0.071549 0.064241 4.15451 3.76944 20.68954 0.066689 0.029507 -0.019189 7.55644 15.99745 20.68954 -0.066689 -0.029507 -0.019189 6.70346 6.14850 16.46814 0.016376 -0.050084 0.011677 5.00749 13.61840 16.46814 -0.016376 0.050084 0.011677 5.11751 13.50574 12.59909 0.021222 0.052815 -0.046818 6.59345 6.26116 12.59909 -0.021222 -0.052815 -0.046818 3.40518 18.13234 12.30700 0.055232 0.036734 0.158816 8.30577 1.63456 12.30700 -0.055232 -0.036734 0.158816 8.64111 1.32282 16.66631 0.005691 0.001856 0.113805 3.06984 18.44408 16.66631 -0.005691 -0.001856 0.113805 2.30360 8.29670 20.49601 0.071438 0.027297 0.042370 9.40735 11.47020 20.49601 -0.071438 -0.027297 0.042370 9.80473 11.02881 8.63936 0.023374 -0.025746 0.050836 1.90622 8.73808 8.63936 -0.023374 0.025746 0.050836 4.16050 19.33288 13.06197 -0.146673 0.060312 0.021872 7.55045 0.43402 13.06197 0.146673 -0.060312 0.021872 7.10279 1.23852 16.38907 0.045170 -0.029796 0.074956 4.60816 18.52838 16.38907 -0.045170 0.029796 0.074956 3.62589 9.00802 20.92212 -0.021187 -0.063519 -0.006671 8.08507 10.75888 20.92212 0.021187 0.063519 -0.006671 8.31011 11.14673 8.26148 0.065255 -0.022615 0.017160 3.40084 8.62016 8.26148 -0.065255 0.022615 0.017160 7.59363 18.88266 8.77599 0.027547 0.039479 0.045144 4.11732 0.88424 8.77599 -0.027547 -0.039479 0.045144 3.83128 1.23724 20.33356 -0.072581 -0.008765 0.001538 7.87967 18.52966 20.33356 0.072581 0.008765 0.001538 6.60649 8.93080 16.92753 -0.009971 0.018593 0.029929 5.10446 10.83610 16.92753 0.009971 -0.018593 0.029929 5.11772 11.05052 12.48827 -0.083306 0.002009 -0.025748 6.59323 8.71638 12.48827 0.083306 -0.002009 -0.025748 9.01525 18.57141 8.24905 -0.063298 0.127709 0.009038 2.69570 1.19548 8.24905 0.063298 -0.127709 0.009038 2.27791 1.07077 20.80025 0.039641 0.014543 0.007675 9.43304 18.69613 20.80025 -0.039641 -0.014543 0.007675 8.06947 8.65588 16.38905 -0.062873 0.027147 -0.036877 3.64148 11.11101 16.38905 0.062873 -0.027147 -0.036877 3.69450 10.60591 12.94957 0.102718 -0.068182 0.048532 8.01645 9.16098 12.94957 -0.102718 0.068182 0.048532 4.75503 15.92592 8.50819 0.035852 -0.027027 -0.001044 6.95593 3.84097 8.50819 -0.035852 0.027027 -0.001044 6.90388 4.12247 20.58838 0.020359 -0.022644 -0.015705 4.80707 15.64443 20.58838 -0.020359 0.022644 -0.015705 3.80683 5.95260 16.57476 0.014133 0.018146 -0.026542 7.90413 13.81429 16.57476 -0.014133 -0.018146 -0.026542 7.91252 13.83310 12.54613 0.019340 0.001380 0.049752 3.79843 5.93380 12.54613 -0.019340 -0.001380 0.049752 4.74031 16.77230 9.81572 0.039646 0.024832 0.028730 6.97064 2.99460 9.81572 -0.039646 -0.024832 0.028730 7.21414 2.92220 19.60879 0.038950 -0.066981 -0.046650 4.49682 16.84470 19.60879 -0.038950 0.066981 -0.046650 3.71934 6.87118 17.84153 0.057106 0.041262 -0.002256 7.99162 12.89571 17.84153 -0.057106 -0.041262 -0.002256 8.25345 12.87882 11.34935 -0.002752 -0.046067 0.029162 3.45751 6.88808 11.34935 0.002752 0.046067 0.029162 8.31291 5.99919 6.37521 -0.037147 -0.017569 0.001935 3.39804 13.76770 6.37521 0.037147 0.017569 0.001935 9.38690 15.90409 14.63461 -0.033053 0.023141 -0.029441 2.32405 3.86280 14.63461 0.033053 -0.023141 -0.029441 9.50227 6.92614 6.87640 0.050958 -0.075345 -0.063086 2.20868 12.84076 6.87640 -0.050958 0.075345 -0.063086 10.74869 16.67356 14.90835 -0.019547 -0.007187 -0.093975 0.96226 3.09334 14.90835 0.019547 0.007187 -0.093975 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000001 -0.159554 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.6267744089 eV energy without entropy= -1370.6267744089 energy(sigma->0) = -1370.62677441 d Force = 0.5175499E-01[ 0.356E-01, 0.679E-01] d Energy = 0.5205921E-01-0.304E-03 d Force = 0.5750606E+01[ 0.590E+01, 0.560E+01] d Ewald = 0.5750540E+01 0.656E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.052059 1 .order -0.051755 -0.067884 -0.035626 (g-gl).g = 0.257E+00 g.g = 0.274E+00 gl.gl = 0.205E+00 g(Force) = 0.274E+00 g(Stress)= 0.000E+00 ortho =-0.910E-02 gamma = 1.25243 trial = 0.25837 opt step = 0.54372 (harmonic = 0.54372) maximal distance =0.04937690 next E = -1370.646144 (d E = -0.07143) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.8438638E-02 (-0.1533692E+01) number of electron 1119.9999899 magnetization augmentation part 70.0117925 magnetization free energy = -0.134877501272E+04 energy without entropy= -0.134877501272E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.3148265E-01 (-0.3486026E-01) number of electron 1119.9999899 magnetization augmentation part 70.0199125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0120 1.0120 free energy = -0.134880649538E+04 energy without entropy= -0.134880649538E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1874481E-02 (-0.8132704E-03) number of electron 1119.9999899 magnetization augmentation part 70.0157253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4501 1.0449 1.8554 free energy = -0.134880462090E+04 energy without entropy= -0.134880462090E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.3928987E-03 (-0.5204444E-03) number of electron 1119.9999899 magnetization augmentation part 70.0120648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4005 2.1739 1.0138 1.0138 free energy = -0.134880422800E+04 energy without entropy= -0.134880422800E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.5277834E-06 (-0.1070453E-03) number of electron 1119.9999899 magnetization augmentation part 70.0132625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 2.4103 1.0869 1.0869 0.8553 free energy = -0.134880422852E+04 energy without entropy= -0.134880422852E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.1721234E-04 (-0.2012491E-04) number of electron 1119.9999899 magnetization augmentation part 70.0132625 magnetization free energy = -0.134880424574E+04 energy without entropy= -0.134880424574E+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 -39.6934 2 -39.6934 3 -38.0727 4 -38.0727 5 -39.3210 6 -39.3210 7 -37.6596 8 -37.6596 9 -38.0845 10 -38.0845 11 -36.8598 12 -36.8598 13 -36.6724 14 -36.6724 15 -38.5860 16 -38.5860 17 -41.9243 18 -44.0551 19 -43.7671 20 -41.7400 21 -42.4542 22 -42.4542 23 -40.8988 24 -40.8988 25 -42.3956 26 -42.3956 27 -40.9379 28 -40.9379 29 -40.6455 30 -40.6455 31 -42.8163 32 -42.8163 33 -98.2428 34 -98.2428 35 -97.2509 36 -97.2509 37 -96.0398 38 -96.0398 39 -99.2061 40 -99.2061 41 -98.5959 42 -98.5959 43 -95.9859 44 -95.9859 45 -96.8274 46 -96.8274 47 -98.1314 48 -98.1314 49 -97.3009 50 -97.3009 51 -96.3412 52 -96.3412 53 -96.6204 54 -96.6204 55 -95.8213 56 -95.8213 57 -96.0713 58 -96.0713 59 -95.6669 60 -95.6669 61 -94.1470 62 -94.1470 63 -97.2097 64 -97.2097 65 -78.1172 66 -78.1172 67 -75.7662 68 -75.7662 69 -76.3514 70 -76.3514 71 -77.8212 72 -77.8212 73 -77.8603 74 -77.8603 75 -76.7100 76 -76.7100 77 -75.8096 78 -75.8096 79 -78.6394 80 -78.6394 81 -77.7499 82 -77.7499 83 -76.7495 84 -76.7495 85 -75.6501 86 -75.6501 87 -78.7585 88 -78.7585 89 -77.7019 90 -77.7019 91 -77.0594 92 -77.0594 93 -75.3113 94 -75.3113 95 -79.0656 96 -79.0656 97 -78.5406 98 -78.5406 99 -75.3771 100 -75.3771 101 -76.6209 102 -76.6209 103 -77.7042 104 -77.7042 105 -78.2085 106 -78.2085 107 -75.9120 108 -75.9120 109 -76.4659 110 -76.4659 111 -77.8440 112 -77.8440 113 -77.8505 114 -77.8505 115 -76.8116 116 -76.8116 117 -75.7607 118 -75.7607 119 -78.7658 120 -78.7658 121 -77.9577 122 -77.9577 123 -75.3796 124 -75.3796 125 -76.2001 126 -76.2001 127 -77.4240 128 -77.4240 129 -79.8392 130 -79.8392 131 -77.8200 132 -77.8200 133 -79.6035 134 -79.6035 135 -77.6816 136 -77.6816 137 -78.8509 138 -78.8509 139 -76.8795 140 -76.8795 141 -77.3666 142 -77.3666 143 -77.8620 144 -77.8620 145 -77.5878 146 -77.5878 147 -77.6737 148 -77.6737 149 -75.8198 150 -75.8198 151 -79.3502 152 -79.3502 153 -79.0443 154 -79.0443 155 -76.8943 156 -76.8943 157 -77.6908 158 -77.6908 159 -78.4870 160 -78.4870 161 -78.7084 162 -78.7084 163 -77.1494 164 -77.1494 165 -77.2329 166 -77.2329 167 -78.1180 168 -78.1180 169 -78.9508 170 -78.9508 171 -77.5475 172 -77.5475 173 -42.8894 174 -42.8894 175 -41.4716 176 -41.4716 177 -43.3928 178 -43.3928 179 -41.0567 180 -41.0567 181 -42.4183 182 -42.4183 183 -40.7621 184 -40.7621 185 -43.2302 186 -43.2302 187 -41.0096 188 -41.0096 189 -42.3961 190 -42.3961 191 -39.2829 192 -39.2829 193 -40.7317 194 -40.7317 195 -41.0552 196 -41.0552 197 -42.0365 198 -42.0365 199 -41.0915 200 -41.0915 201 -41.0374 202 -41.0374 203 -41.0467 204 -41.0467 205 -40.9244 206 -40.9244 207 -41.0563 208 -41.0563 209 -39.1050 210 -39.1050 211 -42.8451 212 -42.8451 213 -41.0046 214 -41.0046 215 -41.1091 216 -41.1091 217 -39.1938 218 -39.1938 219 -42.8346 220 -42.8346 221 -42.7235 222 -42.7235 223 -41.0046 224 -41.0046 225 -41.2604 226 -41.2604 227 -42.1684 228 -42.1684 229 -42.4322 230 -42.4322 231 -39.7615 232 -39.7615 233 -41.2158 234 -41.2158 235 -41.8623 236 -41.8623 237 -42.2332 238 -42.2332 239 -41.3375 240 -41.3375 241 -40.9270 242 -40.9270 243 -41.3014 244 -41.3014 245 -42.1611 246 -42.1611 247 -39.9242 248 -39.9242 249 -40.5172 250 -40.5172 251 -41.5555 252 -41.5555 253 -42.4609 254 -42.4609 255 -41.1799 256 -41.1799 257 -42.4715 258 -42.4715 259 -40.8251 260 -40.8251 E-fermi : -1.3894 XC(G=0): -5.0786 alpha+bet : -4.2727 Fermi energy: -1.3894033739 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.4109 2.00000 2 -32.4109 2.00000 3 -32.0553 2.00000 4 -32.0553 2.00000 5 -31.3162 2.00000 6 -31.3162 2.00000 7 -30.8186 2.00000 8 -30.8186 2.00000 9 -30.7878 2.00000 10 -30.7878 2.00000 11 -30.3928 2.00000 12 -30.3927 2.00000 13 -29.5976 2.00000 14 -29.5976 2.00000 15 -29.4015 2.00000 16 -29.4015 2.00000 17 -27.6897 2.00000 18 -27.6355 2.00000 19 -27.0164 2.00000 20 -26.9784 2.00000 21 -26.6759 2.00000 22 -26.6126 2.00000 23 -26.5255 2.00000 24 -26.4536 2.00000 25 -25.6785 2.00000 26 -25.6098 2.00000 27 -25.2432 2.00000 28 -25.1812 2.00000 29 -24.4305 2.00000 30 -24.4142 2.00000 31 -24.3935 2.00000 32 -24.3881 2.00000 33 -24.3753 2.00000 34 -24.3531 2.00000 35 -24.3515 2.00000 36 -24.3244 2.00000 37 -24.0237 2.00000 38 -24.0180 2.00000 39 -23.7691 2.00000 40 -23.6955 2.00000 41 -23.5911 2.00000 42 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-0.065904 -0.125820 3.83282 19.06557 16.69943 0.020329 0.065904 -0.125820 2.77073 9.17639 20.44813 -0.043404 -0.032741 -0.066587 8.94022 10.59051 20.44813 0.043404 0.032741 -0.066587 8.99468 10.48506 8.54098 0.054838 0.037502 -0.047454 2.71627 9.28184 8.54098 -0.054838 -0.037502 -0.047454 8.48085 19.28391 8.68906 -0.089580 -0.105513 -0.006759 3.23011 0.48299 8.68906 0.089580 0.105513 -0.006759 3.07434 0.63124 20.37003 -0.111347 -0.016020 0.107959 8.63661 19.13566 20.37003 0.111347 0.016020 0.107959 7.47253 9.35237 16.74352 -0.042928 -0.076271 -0.052492 4.23843 10.41453 16.74352 0.042928 0.076271 -0.052492 4.30273 10.60843 12.18146 -0.057805 -0.140787 -0.038719 7.40823 9.15847 12.18146 0.057805 0.140787 -0.038719 5.01127 15.89799 9.46313 0.097522 -0.026724 0.058329 6.69968 3.86891 9.46313 -0.097522 0.026724 0.058329 6.68894 3.77229 19.71276 -0.026271 -0.017784 -0.031991 5.02201 15.99461 19.71276 0.026271 0.017784 -0.031991 3.94822 5.95901 17.54745 -0.002590 0.034643 -0.013770 7.76273 13.80789 17.54745 0.002590 -0.034643 -0.013770 7.83231 13.74746 11.55005 0.108089 -0.107218 0.044717 3.87864 6.01944 11.55005 -0.108089 0.107218 0.044717 8.57473 6.93937 6.52022 -0.102923 -0.078513 0.014530 3.13622 12.82752 6.52022 0.102923 0.078513 0.014530 9.88580 16.72863 14.40268 0.024292 0.040485 -0.058387 1.82515 3.03827 14.40268 -0.024292 -0.040485 -0.058387 3.86461 18.01904 6.20237 0.007915 0.055145 -0.001175 7.84634 1.74785 6.20237 -0.007915 -0.055145 -0.001175 3.12277 8.17999 14.41699 0.017793 -0.097294 -0.020276 8.58818 11.58691 14.41699 -0.017793 0.097294 -0.020276 4.56489 19.36323 6.58371 -0.007692 0.013743 -0.048550 7.14606 0.40367 6.58371 0.007692 -0.013743 -0.048550 3.46999 9.31084 15.43794 -0.014414 0.062832 -0.153683 8.24096 10.45605 15.43794 0.014414 -0.062832 -0.153683 7.90974 8.36253 6.18254 0.071891 -0.150348 0.078543 3.80121 11.40436 6.18254 -0.071891 0.150348 0.078543 9.21667 18.25138 14.35651 -0.072770 -0.083205 0.134786 2.49429 1.51551 14.35651 0.072770 0.083205 0.134786 8.31383 9.74018 6.78286 0.001285 -0.033262 0.017088 3.39712 10.02672 6.78286 -0.001285 0.033262 0.017088 9.37191 19.41822 15.38712 0.010664 0.091580 -0.167603 2.33905 0.34867 15.38712 -0.010664 -0.091580 -0.167603 8.68481 14.76817 8.92174 0.014439 -0.054926 0.035136 3.02614 4.99873 8.92174 -0.014439 0.054926 0.035136 3.24327 4.99424 20.24105 -0.072889 0.048673 0.005097 8.46768 14.77266 20.24105 0.072889 -0.048673 0.005097 7.60391 4.89275 16.85174 0.042636 -0.098706 0.000413 4.10704 14.87415 16.85174 -0.042636 0.098706 0.000413 4.33154 14.75640 12.02419 -0.114762 0.111734 0.092479 7.37941 5.01049 12.02419 0.114762 -0.111734 0.092479 7.95439 16.09348 8.48930 -0.061139 -0.044870 0.038583 3.75656 3.67342 8.48930 0.061139 0.044870 0.038583 4.16171 3.77249 20.69115 0.046663 0.071701 -0.086004 7.54925 15.99440 20.69115 -0.046663 -0.071701 -0.086004 6.70648 6.14233 16.46727 0.014058 -0.000848 -0.047836 5.00448 13.62456 16.46727 -0.014058 0.000848 -0.047836 5.12293 13.50525 12.59871 0.013802 0.040413 -0.016228 6.58802 6.26165 12.59871 -0.013802 -0.040413 -0.016228 3.41254 18.13316 12.31442 0.059961 0.093555 0.153320 8.29841 1.63374 12.31442 -0.059961 -0.093555 0.153320 8.64412 1.31711 16.66503 0.045018 0.035907 0.130904 3.06683 18.44979 16.66503 -0.045018 -0.035907 0.130904 2.30677 8.29641 20.49756 0.065482 0.043401 0.038706 9.40418 11.47048 20.49756 -0.065482 -0.043401 0.038706 9.81229 11.01935 8.63819 0.011409 -0.025679 0.059894 1.89867 8.74755 8.63819 -0.011409 0.025679 0.059894 4.13459 19.35450 13.07775 -0.160384 0.013619 -0.108447 7.57636 0.41240 13.07775 0.160384 -0.013619 -0.108447 7.10718 1.24404 16.38771 0.021930 -0.019710 0.083705 4.60377 18.52286 16.38771 -0.021930 0.019710 0.083705 3.62814 9.00669 20.92271 -0.042875 -0.038274 -0.023567 8.08282 10.76020 20.92271 0.042875 0.038274 -0.023567 8.31941 11.14942 8.25845 0.033602 0.012118 0.017534 3.39154 8.61748 8.25845 -0.033602 -0.012118 0.017534 7.58965 18.88673 8.77894 0.042643 0.044315 0.047392 4.12130 0.88017 8.77894 -0.042643 -0.044315 0.047392 3.82591 1.24113 20.33427 0.083025 0.112777 -0.002691 7.88504 18.52577 20.33427 -0.083025 -0.112777 -0.002691 6.60410 8.93536 16.92633 -0.023476 0.020982 0.054527 5.10685 10.83154 16.92633 0.023476 -0.020982 0.054527 5.11663 11.04954 12.48481 -0.008196 0.047818 0.009708 6.59432 8.71736 12.48481 0.008196 -0.047818 0.009708 9.00750 18.57435 8.24742 -0.033397 0.076943 -0.019009 2.70345 1.19255 8.24742 0.033397 -0.076943 -0.019009 2.27621 1.07441 20.80162 0.039963 0.003048 -0.008708 9.43474 18.69249 20.80162 -0.039963 -0.003048 -0.008708 8.06156 8.64986 16.38687 -0.037021 0.026273 -0.037268 3.64939 11.11703 16.38687 0.037021 -0.026273 -0.037268 3.70070 10.59353 12.95623 0.102873 -0.067025 0.048450 8.01025 9.17337 12.95623 -0.102873 0.067025 0.048450 4.75600 15.92885 8.50972 0.025974 -0.026621 -0.034281 6.95495 3.83805 8.50972 -0.025974 0.026621 -0.034281 6.90594 4.12185 20.58862 0.045555 0.028826 0.095470 4.80501 15.64504 20.58862 -0.045555 -0.028826 0.095470 3.80983 5.95356 16.57549 0.011560 0.016115 -0.018751 7.90113 13.81334 16.57549 -0.011560 -0.016115 -0.018751 7.91326 13.83416 12.54708 0.004950 -0.006938 -0.111363 3.79770 5.93273 12.54708 -0.004950 0.006938 -0.111363 4.74715 16.77297 9.81860 0.034593 0.021287 0.021693 6.96381 2.99393 9.81860 -0.034593 -0.021287 0.021693 7.21510 2.92037 19.61162 0.003014 -0.017850 -0.045402 4.49585 16.84652 19.61162 -0.003014 0.017850 -0.045402 3.72870 6.87263 17.84358 0.069391 -0.002484 -0.016780 7.98225 12.89427 17.84358 -0.069391 0.002484 -0.016780 8.25477 12.87511 11.34934 -0.055493 0.062838 0.043134 3.45619 6.89179 11.34934 0.055493 -0.062838 0.043134 8.30959 5.99657 6.37533 -0.026084 0.026785 0.005902 3.40137 13.77033 6.37533 0.026084 -0.026785 0.005902 9.38336 15.90870 14.63480 -0.043228 0.013311 -0.027428 2.32759 3.85819 14.63480 0.043228 -0.013311 -0.027428 9.49946 6.92622 6.86594 0.101120 -0.079084 -0.031163 2.21149 12.84068 6.86594 -0.101120 0.079084 -0.031163 10.74706 16.67493 14.90393 -0.015213 -0.004983 -0.084881 0.96389 3.09196 14.90393 0.015213 0.004983 -0.084881 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000002 -0.045517 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.6454493265 eV energy without entropy= -1370.6454493265 energy(sigma->0) = -1370.64544933 d Force = 0.1879221E-01[-0.176E-02, 0.393E-01] d Energy = 0.1867492E-01 0.117E-03 d Force = 0.6702353E+01[ 0.689E+01, 0.652E+01] d Ewald = 0.6702432E+01-0.785E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2493650E-01 (-0.1024775E+01) number of electron 1119.9999901 magnetization augmentation part 70.0005670 magnetization free energy = -0.134882916502E+04 energy without entropy= -0.134882916502E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2076556E-01 (-0.2421753E-01) number of electron 1119.9999901 magnetization augmentation part 70.0119949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9602 0.9602 free energy = -0.134884993058E+04 energy without entropy= -0.134884993058E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1443884E-02 (-0.6257263E-03) number of electron 1119.9999901 magnetization augmentation part 70.0061984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4605 1.0201 1.9009 free energy = -0.134884848670E+04 energy without entropy= -0.134884848670E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2320222E-03 (-0.4786167E-03) number of electron 1119.9999901 magnetization augmentation part 70.0007944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3823 2.2198 0.9636 0.9636 free energy = -0.134884825467E+04 energy without entropy= -0.134884825467E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2999432E-04 (-0.9318127E-04) number of electron 1119.9999901 magnetization augmentation part 70.0007944 magnetization free energy = -0.134884822468E+04 energy without entropy= -0.134884822468E+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 -39.6833 2 -39.6833 3 -38.0771 4 -38.0771 5 -39.3072 6 -39.3072 7 -37.6666 8 -37.6666 9 -38.0922 10 -38.0922 11 -36.8630 12 -36.8630 13 -36.6755 14 -36.6755 15 -38.5877 16 -38.5877 17 -41.9290 18 -44.0413 19 -43.7476 20 -41.7495 21 -42.4552 22 -42.4552 23 -40.9029 24 -40.9029 25 -42.4007 26 -42.4007 27 -40.9396 28 -40.9396 29 -40.6444 30 -40.6444 31 -42.8185 32 -42.8185 33 -98.2397 34 -98.2397 35 -97.2675 36 -97.2675 37 -96.0413 38 -96.0413 39 -99.2203 40 -99.2203 41 -98.6034 42 -98.6034 43 -96.0005 44 -96.0005 45 -96.8377 46 -96.8377 47 -98.1303 48 -98.1303 49 -97.2862 50 -97.2862 51 -96.3500 52 -96.3500 53 -96.6093 54 -96.6093 55 -95.8312 56 -95.8312 57 -96.0843 58 -96.0843 59 -95.6747 60 -95.6747 61 -94.1499 62 -94.1499 63 -97.2091 64 -97.2091 65 -78.1170 66 -78.1170 67 -75.7778 68 -75.7778 69 -76.3629 70 -76.3629 71 -77.8207 72 -77.8207 73 -77.8590 74 -77.8590 75 -76.7057 76 -76.7057 77 -75.8111 78 -75.8111 79 -78.6619 80 -78.6619 81 -77.7419 82 -77.7419 83 -76.7729 84 -76.7729 85 -75.6752 86 -75.6752 87 -78.7566 88 -78.7566 89 -77.7012 90 -77.7012 91 -77.0711 92 -77.0711 93 -75.2625 94 -75.2625 95 -79.0721 96 -79.0721 97 -78.5293 98 -78.5293 99 -75.3840 100 -75.3840 101 -76.6444 102 -76.6444 103 -77.6849 104 -77.6849 105 -78.2094 106 -78.2094 107 -75.9148 108 -75.9148 109 -76.4609 110 -76.4609 111 -77.8429 112 -77.8429 113 -77.8484 114 -77.8484 115 -76.8321 116 -76.8321 117 -75.7795 118 -75.7795 119 -78.7743 120 -78.7743 121 -77.9794 122 -77.9794 123 -75.3927 124 -75.3927 125 -76.1963 126 -76.1963 127 -77.4391 128 -77.4391 129 -79.8289 130 -79.8289 131 -77.8421 132 -77.8421 133 -79.5934 134 -79.5934 135 -77.6964 136 -77.6964 137 -78.8509 138 -78.8509 139 -76.8720 140 -76.8720 141 -77.3769 142 -77.3769 143 -77.8717 144 -77.8717 145 -77.5936 146 -77.5936 147 -77.6910 148 -77.6910 149 -75.8142 150 -75.8142 151 -79.3616 152 -79.3616 153 -79.0387 154 -79.0387 155 -76.9001 156 -76.9001 157 -77.7027 158 -77.7027 159 -78.5010 160 -78.5010 161 -78.7116 162 -78.7116 163 -77.1424 164 -77.1424 165 -77.2339 166 -77.2339 167 -78.1257 168 -78.1257 169 -78.9402 170 -78.9402 171 -77.5642 172 -77.5642 173 -42.8956 174 -42.8956 175 -41.4819 176 -41.4819 177 -43.3970 178 -43.3970 179 -41.0789 180 -41.0789 181 -42.3924 182 -42.3924 183 -40.7711 184 -40.7711 185 -43.2313 186 -43.2313 187 -41.0313 188 -41.0313 189 -42.3886 190 -42.3886 191 -39.2459 192 -39.2459 193 -40.7292 194 -40.7292 195 -41.0415 196 -41.0415 197 -42.0590 198 -42.0590 199 -41.1140 200 -41.1140 201 -41.0475 202 -41.0475 203 -41.0703 204 -41.0703 205 -40.9272 206 -40.9272 207 -41.0637 208 -41.0637 209 -39.1161 210 -39.1161 211 -42.8647 212 -42.8647 213 -41.0328 214 -41.0328 215 -41.1448 216 -41.1448 217 -39.1731 218 -39.1731 219 -42.8613 220 -42.8613 221 -42.7455 222 -42.7455 223 -40.9986 224 -40.9986 225 -41.2784 226 -41.2784 227 -42.1757 228 -42.1757 229 -42.4591 230 -42.4591 231 -39.7860 232 -39.7860 233 -41.2470 234 -41.2470 235 -41.8746 236 -41.8746 237 -42.2243 238 -42.2243 239 -41.3260 240 -41.3260 241 -40.9280 242 -40.9280 243 -41.2995 244 -41.2995 245 -42.1547 246 -42.1547 247 -39.8996 248 -39.8996 249 -40.5149 250 -40.5149 251 -41.5698 252 -41.5698 253 -42.4556 254 -42.4556 255 -41.1858 256 -41.1858 257 -42.4432 258 -42.4432 259 -40.8489 260 -40.8489 E-fermi : -1.3852 XC(G=0): -5.0820 alpha+bet : -4.2727 Fermi energy: -1.3851651773 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.4011 2.00000 2 -32.4011 2.00000 3 -32.0420 2.00000 4 -32.0420 2.00000 5 -31.3179 2.00000 6 -31.3179 2.00000 7 -30.8262 2.00000 8 -30.8262 2.00000 9 -30.7924 2.00000 10 -30.7924 2.00000 11 -30.3996 2.00000 12 -30.3996 2.00000 13 -29.6010 2.00000 14 -29.6010 2.00000 15 -29.4048 2.00000 16 -29.4048 2.00000 17 -27.6820 2.00000 18 -27.6275 2.00000 19 -27.0004 2.00000 20 -26.9623 2.00000 21 -26.6723 2.00000 22 -26.6092 2.00000 23 -26.5238 2.00000 24 -26.4521 2.00000 25 -25.6770 2.00000 26 -25.6084 2.00000 27 -25.2365 2.00000 28 -25.1739 2.00000 29 -24.4176 2.00000 30 -24.4124 2.00000 31 -24.3866 2.00000 32 -24.3745 2.00000 33 -24.3626 2.00000 34 -24.3435 2.00000 35 -24.3339 2.00000 36 -24.3165 2.00000 37 -24.0344 2.00000 38 -24.0265 2.00000 39 -23.7837 2.00000 40 -23.7080 2.00000 41 -23.5910 2.00000 42 -23.5511 2.00000 43 -23.4955 2.00000 44 -23.4785 2.00000 45 -23.4510 2.00000 46 -23.4502 2.00000 47 -23.4421 2.00000 48 -23.4395 2.00000 49 -23.3613 2.00000 50 -23.3553 2.00000 51 -23.3166 2.00000 52 -23.2988 2.00000 53 -23.1515 2.00000 54 -23.1228 2.00000 55 -22.8854 2.00000 56 -22.8595 2.00000 57 -22.8323 2.00000 58 -22.8214 2.00000 59 -22.7995 2.00000 60 -22.7989 2.00000 61 -22.6900 2.00000 62 -22.6850 2.00000 63 -22.6458 2.00000 64 -22.6264 2.00000 65 -22.5948 2.00000 66 -22.5643 2.00000 67 -22.5100 2.00000 68 -22.4923 2.00000 69 -22.4836 2.00000 70 -22.4533 2.00000 71 -22.4375 2.00000 72 -22.4151 2.00000 73 -22.3923 2.00000 74 -22.3573 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10.41744 16.74730 0.053449 0.033491 -0.047519 4.30152 10.60549 12.18203 0.010923 -0.113034 -0.020923 7.40944 9.16141 12.18203 -0.010923 0.113034 -0.020923 5.01454 15.89782 9.46403 0.074658 0.008648 0.027081 6.69641 3.86907 9.46403 -0.074658 -0.008648 0.027081 6.68619 3.77032 19.71584 0.029858 -0.061797 -0.015947 5.02476 15.99657 19.71584 -0.029858 0.061797 -0.015947 3.94912 5.95849 17.54805 0.011105 0.030715 -0.013050 7.76183 13.80841 17.54805 -0.011105 -0.030715 -0.013050 7.83304 13.74565 11.54813 0.085722 -0.056974 0.107535 3.87791 6.02125 11.54813 -0.085722 0.056974 0.107535 8.56776 6.93746 6.52484 0.002119 -0.018975 0.023637 3.14319 12.82943 6.52484 -0.002119 0.018975 0.023637 9.88327 16.73253 14.40213 -0.010870 0.012012 -0.067865 1.82769 3.03437 14.40213 0.010870 -0.012012 -0.067865 3.86672 18.02006 6.19977 0.020545 0.005688 0.006643 7.84424 1.74683 6.19977 -0.020545 -0.005688 0.006643 3.12983 8.18289 14.41387 0.003510 -0.063023 -0.015751 8.58112 11.58401 14.41387 -0.003510 0.063023 -0.015751 4.56738 19.36368 6.58223 0.030593 0.021531 -0.028249 7.14358 0.40322 6.58223 -0.030593 -0.021531 -0.028249 3.46484 9.31050 15.44199 -0.004190 0.067059 -0.135603 8.24611 10.45640 15.44199 0.004190 -0.067059 -0.135603 7.91115 8.36416 6.18185 0.045360 -0.089647 0.084716 3.79981 11.40273 6.18185 -0.045360 0.089647 0.084716 9.21682 18.25323 14.35966 -0.076705 -0.085590 0.133913 2.49413 1.51367 14.35966 0.076705 0.085590 0.133913 8.31673 9.74092 6.78498 0.020678 -0.014878 0.042752 3.39422 10.02597 6.78498 -0.020678 0.014878 0.042752 9.36813 19.42138 15.38893 0.023050 0.091398 -0.149587 2.34282 0.34551 15.38893 -0.023050 -0.091398 -0.149587 8.68732 14.76400 8.92123 -0.000798 -0.032218 0.036815 3.02363 5.00290 8.92123 0.000798 0.032218 0.036815 3.24338 4.99498 20.24125 -0.014411 -0.015431 -0.023081 8.46757 14.77191 20.24125 0.014411 0.015431 -0.023081 7.60486 4.88768 16.85341 0.023176 -0.078121 0.008541 4.10610 14.87921 16.85341 -0.023176 0.078121 0.008541 4.33219 14.75478 12.02576 -0.064279 0.064467 0.065230 7.37876 5.01212 12.02576 0.064279 -0.064467 0.065230 7.95730 16.09033 8.49115 -0.059169 0.008005 -0.018228 3.75365 3.67657 8.49115 0.059169 -0.008005 -0.018228 4.16759 3.77578 20.69100 0.082026 0.011910 0.013760 7.54336 15.99112 20.69100 -0.082026 -0.011910 0.013760 6.70886 6.13789 16.46591 0.012734 0.004725 -0.049555 5.00209 13.62901 16.46591 -0.012734 -0.004725 -0.049555 5.12705 13.50551 12.59820 0.019557 0.012790 0.016585 6.58390 6.26139 12.59820 -0.019557 -0.012790 0.016585 3.41875 18.13517 12.32209 0.055908 0.116647 0.154348 8.29220 1.63173 12.32209 -0.055908 -0.116647 0.154348 8.64698 1.31355 16.66610 0.016778 0.015169 0.139461 3.06397 18.45335 16.66610 -0.016778 -0.015169 0.139461 2.31005 8.29687 20.49927 0.023742 0.005444 0.030225 9.40091 11.47003 20.49927 -0.023742 -0.005444 0.030225 9.81789 11.01215 8.63826 0.035168 -0.003057 0.067437 1.89306 8.75475 8.63826 -0.035168 0.003057 0.067437 4.11351 19.37026 13.08744 -0.070008 0.031776 -0.021080 7.59744 0.39663 13.08744 0.070008 -0.031776 -0.021080 7.11067 1.24772 16.38801 -0.020319 0.010301 0.075261 4.60028 18.51918 16.38801 0.020319 -0.010301 0.075261 3.62910 9.00516 20.92277 -0.034594 -0.021203 -0.038586 8.08185 10.76174 20.92277 0.034594 0.021203 -0.038586 8.32661 11.15154 8.25654 0.017495 0.042270 0.011291 3.38434 8.61536 8.25654 -0.017495 -0.042270 0.011291 7.58744 18.89033 8.78178 -0.050348 -0.008083 0.054683 4.12351 0.87656 8.78178 0.050348 0.008083 0.054683 3.82332 1.24564 20.33473 0.055589 0.087503 0.001165 7.88764 18.52126 20.33473 -0.055589 -0.087503 0.001165 6.60203 8.93895 16.92629 -0.050037 0.005776 0.067958 5.10892 10.82794 16.92629 0.050037 -0.005776 0.067958 5.11573 11.04956 12.48247 -0.034233 0.034781 -0.004917 6.59523 8.71733 12.48247 0.034233 -0.034781 -0.004917 9.00141 18.57763 8.24595 0.013484 -0.005392 -0.063447 2.70954 1.18927 8.24595 -0.013484 0.005392 -0.063447 2.27559 1.07707 20.80247 -0.013125 0.026721 0.014431 9.43536 18.68982 20.80247 0.013125 -0.026721 0.014431 8.05531 8.64593 16.38473 -0.008047 -0.010202 -0.048135 3.65564 11.12097 16.38473 0.008047 0.010202 -0.048135 3.70673 10.58360 12.96175 0.077997 -0.072909 0.056414 8.00423 9.18329 12.96175 -0.077997 0.072909 0.056414 4.75710 15.93055 8.51030 0.037522 -0.031296 0.001711 6.95385 3.83635 8.51030 -0.037522 0.031296 0.001711 6.90811 4.12185 20.59025 0.037150 0.021920 0.070847 4.80284 15.64505 20.59025 -0.037150 -0.021920 0.070847 3.81216 5.95450 16.57574 0.008681 0.017586 -0.009408 7.89879 13.81240 16.57574 -0.008681 -0.017586 -0.009408 7.91386 13.83482 12.54607 0.001839 -0.012933 -0.148625 3.79709 5.93207 12.54607 -0.001839 0.012933 -0.148625 4.75259 16.77377 9.82100 0.044937 -0.009802 0.008420 6.95836 2.99313 9.82100 -0.044937 0.009802 0.008420 7.21584 2.91879 19.61296 -0.027638 0.018294 -0.039982 4.49511 16.84811 19.61296 0.027638 -0.018294 -0.039982 3.73649 6.87363 17.84481 0.064932 -0.000725 -0.017959 7.97446 12.89327 17.84481 -0.064932 0.000725 -0.017959 8.25487 12.87340 11.35000 -0.037376 0.024830 0.031576 3.45608 6.89350 11.35000 0.037376 -0.024830 0.031576 8.30679 5.99509 6.37550 -0.045730 -0.013756 -0.005561 3.40416 13.77181 6.37550 0.045730 0.013756 -0.005561 9.38016 15.91222 14.63452 -0.029917 0.034865 -0.034367 2.33079 3.85468 14.63452 0.029917 -0.034865 -0.034367 9.49898 6.92507 6.85794 0.029174 -0.076110 -0.045248 2.21197 12.84183 6.85794 -0.029174 0.076110 -0.045248 10.74566 16.67585 14.89946 0.009060 -0.002048 -0.064529 0.96529 3.09105 14.89946 -0.009060 0.002048 -0.064529 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000002 -0.152667 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.6912323104 eV energy without entropy= -1370.6912323104 energy(sigma->0) = -1370.69123231 d Force = 0.4567752E-01[ 0.319E-01, 0.594E-01] d Energy = 0.4578298E-01-0.105E-03 d Force = 0.1875362E+02[ 0.189E+02, 0.186E+02] d Ewald = 0.1875332E+02 0.301E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.045783 1 .order -0.045678 -0.059441 -0.031914 (g-gl).g = 0.178E+00 g.g = 0.192E+00 gl.gl = 0.274E+00 g(Force) = 0.192E+00 g(Stress)= 0.000E+00 ortho =-0.618E-02 gamma = 0.65073 trial = 0.31544 opt step = 0.68116 (harmonic = 0.68116) maximal distance =0.04552392 next E = -1370.709628 (d E = -0.06418) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.8462818E-02 (-0.1375087E+01) number of electron 1119.9999908 magnetization augmentation part 69.9869943 magnetization free energy = -0.134883979186E+04 energy without entropy= -0.134883979186E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2803056E-01 (-0.3265117E-01) number of electron 1119.9999908 magnetization augmentation part 70.0006423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9642 0.9642 free energy = -0.134886782242E+04 energy without entropy= -0.134886782242E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1959090E-02 (-0.8380022E-03) number of electron 1119.9999908 magnetization augmentation part 69.9935924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 1.0132 1.9194 free energy = -0.134886586333E+04 energy without entropy= -0.134886586333E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3218752E-03 (-0.6494860E-03) number of electron 1119.9999908 magnetization augmentation part 69.9871265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3832 2.2237 0.9629 0.9629 free energy = -0.134886554146E+04 energy without entropy= -0.134886554146E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.5597407E-04 (-0.1283953E-03) number of electron 1119.9999908 magnetization augmentation part 69.9890989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3485 2.4435 1.0654 1.0654 0.8197 free energy = -0.134886548548E+04 energy without entropy= -0.134886548548E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.2108235E-04 (-0.3095919E-04) number of electron 1119.9999908 magnetization augmentation part 69.9890989 magnetization free energy = -0.134886550656E+04 energy without entropy= -0.134886550656E+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 -39.6722 2 -39.6722 3 -38.0872 4 -38.0872 5 -39.2918 6 -39.2918 7 -37.6788 8 -37.6788 9 -38.1061 10 -38.1061 11 -36.8695 12 -36.8695 13 -36.6813 14 -36.6813 15 -38.5926 16 -38.5926 17 -41.9372 18 -44.0250 19 -43.7228 20 -41.7632 21 -42.4595 22 -42.4595 23 -40.9096 24 -40.9096 25 -42.4093 26 -42.4093 27 -40.9428 28 -40.9428 29 -40.6419 30 -40.6419 31 -42.8218 32 -42.8218 33 -98.2387 34 -98.2387 35 -97.2879 36 -97.2879 37 -96.0392 38 -96.0392 39 -99.2358 40 -99.2358 41 -98.6121 42 -98.6121 43 -96.0151 44 -96.0151 45 -96.8490 46 -96.8490 47 -98.1312 48 -98.1312 49 -97.2706 50 -97.2706 51 -96.3634 52 -96.3634 53 -96.5972 54 -96.5972 55 -95.8458 56 -95.8458 57 -96.1021 58 -96.1021 59 -95.6882 60 -95.6882 61 -94.1528 62 -94.1528 63 -97.2096 64 -97.2096 65 -78.1145 66 -78.1145 67 -75.7921 68 -75.7921 69 -76.3736 70 -76.3736 71 -77.8241 72 -77.8241 73 -77.8572 74 -77.8572 75 -76.7010 76 -76.7010 77 -75.8141 78 -75.8141 79 -78.6846 80 -78.6846 81 -77.7376 82 -77.7376 83 -76.8048 84 -76.8048 85 -75.7056 86 -75.7056 87 -78.7553 88 -78.7553 89 -77.7041 90 -77.7041 91 -77.0866 92 -77.0866 93 -75.2018 94 -75.2018 95 -79.0822 96 -79.0822 97 -78.5219 98 -78.5219 99 -75.3904 100 -75.3904 101 -76.6690 102 -76.6690 103 -77.6622 104 -77.6622 105 -78.2097 106 -78.2097 107 -75.9235 108 -75.9235 109 -76.4598 110 -76.4598 111 -77.8483 112 -77.8483 113 -77.8495 114 -77.8495 115 -76.8593 116 -76.8593 117 -75.7966 118 -75.7966 119 -78.7876 120 -78.7876 121 -78.0077 122 -78.0077 123 -75.4103 124 -75.4103 125 -76.1980 126 -76.1980 127 -77.4570 128 -77.4570 129 -79.8153 130 -79.8153 131 -77.8683 132 -77.8683 133 -79.5795 134 -79.5795 135 -77.7197 136 -77.7197 137 -78.8530 138 -78.8530 139 -76.8648 140 -76.8648 141 -77.3908 142 -77.3908 143 -77.8877 144 -77.8877 145 -77.6031 146 -77.6031 147 -77.7146 148 -77.7146 149 -75.8060 150 -75.8060 151 -79.3770 152 -79.3770 153 -79.0320 154 -79.0320 155 -76.9043 156 -76.9043 157 -77.7168 158 -77.7168 159 -78.5179 160 -78.5179 161 -78.7175 162 -78.7175 163 -77.1362 164 -77.1362 165 -77.2380 166 -77.2380 167 -78.1379 168 -78.1379 169 -78.9302 170 -78.9302 171 -77.5884 172 -77.5884 173 -42.9012 174 -42.9012 175 -41.4958 176 -41.4958 177 -43.3996 178 -43.3996 179 -41.1065 180 -41.1065 181 -42.3602 182 -42.3602 183 -40.7849 184 -40.7849 185 -43.2318 186 -43.2318 187 -41.0592 188 -41.0592 189 -42.3820 190 -42.3820 191 -39.2023 192 -39.2023 193 -40.7304 194 -40.7304 195 -41.0295 196 -41.0295 197 -42.0870 198 -42.0870 199 -41.1411 200 -41.1411 201 -41.0628 202 -41.0628 203 -41.1022 204 -41.1022 205 -40.9324 206 -40.9324 207 -41.0747 208 -41.0747 209 -39.1259 210 -39.1259 211 -42.8878 212 -42.8878 213 -41.0641 214 -41.0641 215 -41.1891 216 -41.1891 217 -39.1449 218 -39.1449 219 -42.8926 220 -42.8926 221 -42.7707 222 -42.7707 223 -40.9904 224 -40.9904 225 -41.2993 226 -41.2993 227 -42.1847 228 -42.1847 229 -42.4898 230 -42.4898 231 -39.8154 232 -39.8154 233 -41.2837 234 -41.2837 235 -41.8890 236 -41.8890 237 -42.2159 238 -42.2159 239 -41.3135 240 -41.3135 241 -40.9318 242 -40.9318 243 -41.3015 244 -41.3015 245 -42.1498 246 -42.1498 247 -39.8725 248 -39.8725 249 -40.5134 250 -40.5134 251 -41.5901 252 -41.5901 253 -42.4506 254 -42.4506 255 -41.1976 256 -41.1976 257 -42.4080 258 -42.4080 259 -40.8812 260 -40.8812 E-fermi : -1.3803 XC(G=0): -5.0835 alpha+bet : -4.2727 Fermi energy: -1.3802795064 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3903 2.00000 2 -32.3903 2.00000 3 -32.0272 2.00000 4 -32.0272 2.00000 5 -31.3229 2.00000 6 -31.3229 2.00000 7 -30.8398 2.00000 8 -30.8398 2.00000 9 -30.8027 2.00000 10 -30.8027 2.00000 11 -30.4117 2.00000 12 -30.4117 2.00000 13 -29.6078 2.00000 14 -29.6078 2.00000 15 -29.4108 2.00000 16 -29.4108 2.00000 17 -27.6739 2.00000 18 -27.6190 2.00000 19 -26.9831 2.00000 20 -26.9450 2.00000 21 -26.6708 2.00000 22 -26.6080 2.00000 23 -26.5242 2.00000 24 -26.4527 2.00000 25 -25.6779 2.00000 26 -25.6095 2.00000 27 -25.2299 2.00000 28 -25.1667 2.00000 29 -24.4086 2.00000 30 -24.4014 2.00000 31 -24.3831 2.00000 32 -24.3529 2.00000 33 -24.3465 2.00000 34 -24.3343 2.00000 35 -24.3120 2.00000 36 -24.3076 2.00000 37 -24.0461 2.00000 38 -24.0356 2.00000 39 -23.8002 2.00000 40 -23.7221 2.00000 41 -23.5961 2.00000 42 -23.5531 2.00000 43 -23.5012 2.00000 44 -23.4883 2.00000 45 -23.4521 2.00000 46 -23.4461 2.00000 47 -23.4296 2.00000 48 -23.4258 2.00000 49 -23.3586 2.00000 50 -23.3538 2.00000 51 -23.3169 2.00000 52 -23.3022 2.00000 53 -23.1669 2.00000 54 -23.1372 2.00000 55 -22.8890 2.00000 56 -22.8523 2.00000 57 -22.8238 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0.48201 8.68861 -0.032575 -0.184699 0.118690 3.06878 0.63842 20.37325 0.089481 -0.025717 0.029549 8.64217 19.12848 20.37325 -0.089481 0.025717 0.029549 7.47471 9.34608 16.75169 -0.068137 0.007203 -0.071515 4.23624 10.42082 16.75169 0.068137 -0.007203 -0.071515 4.30011 10.60208 12.18270 0.068656 -0.101138 0.005483 7.41084 9.16482 12.18270 -0.068656 0.101138 0.005483 5.01832 15.89763 9.46507 0.035248 0.062813 -0.011314 6.69263 3.86927 9.46507 -0.035248 -0.062813 -0.011314 6.68300 3.76805 19.71940 0.077964 -0.098065 -0.006398 5.02796 15.99885 19.71940 -0.077964 0.098065 -0.006398 3.95016 5.95789 17.54873 0.016808 0.031158 -0.023738 7.76079 13.80900 17.54873 -0.016808 -0.031158 -0.023738 7.83388 13.74355 11.54590 0.068341 -0.010847 0.181939 3.87707 6.02335 11.54590 -0.068341 0.010847 0.181939 8.55967 6.93525 6.53020 0.119352 0.043606 0.058795 3.15128 12.83165 6.53020 -0.119352 -0.043606 0.058795 9.88033 16.73705 14.40150 -0.054324 -0.026149 -0.069527 1.83063 3.02985 14.40150 0.054324 0.026149 -0.069527 3.86916 18.02124 6.19676 0.035412 -0.050790 0.014890 7.84179 1.74565 6.19676 -0.035412 0.050790 0.014890 3.13801 8.18626 14.41026 -0.013493 -0.020692 -0.008831 8.57294 11.58064 14.41026 0.013493 0.020692 -0.008831 4.57026 19.36420 6.58051 0.075609 0.030569 -0.005332 7.14069 0.40270 6.58051 -0.075609 -0.030569 -0.005332 3.45887 9.31010 15.44668 0.007167 0.071166 -0.116864 8.25208 10.45680 15.44668 -0.007167 -0.071166 -0.116864 7.91277 8.36605 6.18105 0.015124 -0.019842 0.092298 3.79818 11.40084 6.18105 -0.015124 0.019842 0.092298 9.21700 18.25538 14.36331 -0.082475 -0.085833 0.132958 2.49396 1.51152 14.36331 0.082475 0.085833 0.132958 8.32009 9.74179 6.78744 0.044621 0.006859 0.073289 3.39086 10.02511 6.78744 -0.044621 -0.006859 0.073289 9.36375 19.42505 15.39103 0.035915 0.091493 -0.130644 2.34720 0.34185 15.39103 -0.035915 -0.091493 -0.130644 8.69024 14.75917 8.92064 -0.019537 -0.005061 0.038565 3.02071 5.00773 8.92064 0.019537 0.005061 0.038565 3.24351 4.99585 20.24148 0.051255 -0.086453 -0.054039 8.46745 14.77105 20.24148 -0.051255 0.086453 -0.054039 7.60595 4.88181 16.85535 0.000862 -0.053933 0.017767 4.10501 14.88509 16.85535 -0.000862 0.053933 0.017767 4.33295 14.75289 12.02759 -0.006666 0.011189 0.033676 7.37801 5.01400 12.02759 0.006666 -0.011189 0.033676 7.96068 16.08667 8.49329 -0.057495 0.071171 -0.086529 3.75027 3.68022 8.49329 0.057495 -0.071171 -0.086529 4.17442 3.77959 20.69083 0.124101 -0.056119 0.129403 7.53654 15.98731 20.69083 -0.124101 0.056119 0.129403 6.71163 6.13274 16.46434 0.011411 0.011473 -0.051869 4.99933 13.63416 16.46434 -0.011411 -0.011473 -0.051869 5.13182 13.50582 12.59760 0.026026 -0.018548 0.053744 6.57913 6.26108 12.59760 -0.026026 0.018548 0.053744 3.42595 18.13750 12.33098 0.052297 0.147669 0.156724 8.28500 1.62939 12.33098 -0.052297 -0.147669 0.156724 8.65029 1.30942 16.66735 -0.018138 -0.010720 0.150310 3.06066 18.45748 16.66735 0.018138 0.010720 0.150310 2.31385 8.29740 20.50124 -0.024411 -0.037846 0.020753 9.39711 11.46950 20.50124 0.024411 0.037846 0.020753 9.82440 11.00380 8.63834 0.058362 0.020508 0.075331 1.88656 8.76310 8.63834 -0.058362 -0.020508 0.075331 4.08906 19.38854 13.09869 0.018628 0.044985 0.057328 7.62189 0.37836 13.09869 -0.018628 -0.044985 0.057328 7.11472 1.25197 16.38836 -0.067213 0.044666 0.065781 4.59623 18.51492 16.38836 0.067213 -0.044666 0.065781 3.63022 9.00338 20.92285 -0.023920 -0.001384 -0.055885 8.08073 10.76352 20.92285 0.023920 0.001384 -0.055885 8.33496 11.15399 8.25432 -0.000123 0.076277 0.003918 3.37599 8.61291 8.25432 0.000123 -0.076277 0.003918 7.58487 18.89451 8.78508 -0.159635 -0.068579 0.063620 4.12608 0.87239 8.78508 0.159635 0.068579 0.063620 3.82030 1.25087 20.33527 0.024947 0.059910 0.005654 7.89065 18.51602 20.33527 -0.024947 -0.059910 0.005654 6.59963 8.94312 16.92625 -0.079049 -0.009980 0.082934 5.11133 10.82377 16.92625 0.079049 0.009980 0.082934 5.11467 11.04959 12.47976 -0.064824 0.019220 -0.021631 6.59628 8.71731 12.47976 0.064824 -0.019220 -0.021631 8.99436 18.58143 8.24426 0.068756 -0.103319 -0.117846 2.71659 1.18547 8.24426 -0.068756 0.103319 -0.117846 2.27488 1.08016 20.80346 -0.077536 0.056515 0.043134 9.43608 18.68674 20.80346 0.077536 -0.056515 0.043134 8.04806 8.64137 16.38225 0.024426 -0.050388 -0.060852 3.66289 11.12552 16.38225 -0.024426 0.050388 -0.060852 3.71371 10.57209 12.96816 0.053057 -0.079659 0.059153 7.99724 9.19481 12.96816 -0.053057 0.079659 0.059153 4.75837 15.93252 8.51097 0.051411 -0.036887 0.042677 6.95258 3.83438 8.51097 -0.051411 0.036887 0.042677 6.91064 4.12184 20.59213 0.027133 0.014144 0.041552 4.80032 15.64506 20.59213 -0.027133 -0.014144 0.041552 3.81487 5.95558 16.57602 0.005655 0.019791 0.002717 7.89609 13.81132 16.57602 -0.005655 -0.019791 0.002717 7.91456 13.83559 12.54490 -0.001788 -0.020319 -0.191538 3.79639 5.93131 12.54490 0.001788 0.020319 -0.191538 4.75890 16.77470 9.82378 0.057284 -0.046293 -0.008436 6.95205 2.99220 9.82378 -0.057284 0.046293 -0.008436 7.21670 2.91695 19.61452 -0.063127 0.057903 -0.033823 4.49425 16.84995 19.61452 0.063127 -0.057903 -0.033823 3.74553 6.87479 17.84623 0.061274 -0.001083 -0.020264 7.96542 12.89210 17.84623 -0.061274 0.001083 -0.020264 8.25499 12.87141 11.35075 -0.016362 -0.019259 0.017887 3.45596 6.89549 11.35075 0.016362 0.019259 0.017887 8.30356 5.99337 6.37571 -0.068354 -0.057808 -0.019261 3.40739 13.77352 6.37571 0.068354 0.057808 -0.019261 9.37645 15.91630 14.63420 -0.014058 0.060900 -0.043060 2.33450 3.85060 14.63420 0.014058 -0.060900 -0.043060 9.49843 6.92374 6.84867 -0.064129 -0.072129 -0.062581 2.21252 12.84316 6.84867 0.064129 0.072129 -0.062581 10.74403 16.67691 14.89428 0.036012 0.000887 -0.042339 0.96692 3.08999 14.89428 -0.036012 -0.000887 -0.042339 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000002 -0.207080 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.7103505051 eV energy without entropy= -1370.7103505051 energy(sigma->0) = -1370.71035051 d Force = 0.1901472E-01[ 0.103E-02, 0.370E-01] d Energy = 0.1911819E-01-0.103E-03 d Force = 0.2201051E+02[ 0.222E+02, 0.219E+02] d Ewald = 0.2201012E+02 0.390E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2448152E-01 (-0.1541887E+01) number of electron 1119.9999923 magnetization augmentation part 69.9931798 magnetization free energy = -0.134888996700E+04 energy without entropy= -0.134888996700E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3281349E-01 (-0.3714878E-01) number of electron 1119.9999923 magnetization augmentation part 69.9905512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0270 1.0270 free energy = -0.134892278049E+04 energy without entropy= -0.134892278049E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2067121E-02 (-0.9333708E-03) number of electron 1119.9999923 magnetization augmentation part 69.9937387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 1.0249 1.7541 free energy = -0.134892071337E+04 energy without entropy= -0.134892071337E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2827499E-03 (-0.5918221E-03) number of electron 1119.9999923 magnetization augmentation part 69.9942416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3419 2.0697 0.9780 0.9780 free energy = -0.134892043062E+04 energy without entropy= -0.134892043062E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.4376748E-04 (-0.1060131E-03) number of electron 1119.9999923 magnetization augmentation part 69.9934471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 2.3871 1.0730 1.0730 0.8413 free energy = -0.134892038685E+04 energy without entropy= -0.134892038685E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1814688E-04 (-0.2566061E-04) number of electron 1119.9999923 magnetization augmentation part 69.9934471 magnetization free energy = -0.134892040500E+04 energy without entropy= -0.134892040500E+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 -39.6623 2 -39.6623 3 -38.0907 4 -38.0907 5 -39.2774 6 -39.2774 7 -37.6854 8 -37.6854 9 -38.1044 10 -38.1044 11 -36.8795 12 -36.8795 13 -36.6831 14 -36.6831 15 -38.5818 16 -38.5818 17 -41.9449 18 -44.0181 19 -43.6845 20 -41.7710 21 -42.4561 22 -42.4561 23 -40.9149 24 -40.9149 25 -42.4145 26 -42.4145 27 -40.9555 28 -40.9555 29 -40.6286 30 -40.6286 31 -42.8133 32 -42.8133 33 -98.2315 34 -98.2315 35 -97.3080 36 -97.3080 37 -96.0384 38 -96.0384 39 -99.2341 40 -99.2341 41 -98.5983 42 -98.5983 43 -96.0228 44 -96.0228 45 -96.8448 46 -96.8448 47 -98.1252 48 -98.1252 49 -97.2573 50 -97.2573 51 -96.3554 52 -96.3554 53 -96.5956 54 -96.5956 55 -95.8565 56 -95.8565 57 -96.0980 58 -96.0980 59 -95.7005 60 -95.7005 61 -94.1572 62 -94.1572 63 -97.1976 64 -97.1976 65 -78.0983 66 -78.0983 67 -75.7843 68 -75.7843 69 -76.3392 70 -76.3392 71 -77.8075 72 -77.8075 73 -77.8502 74 -77.8502 75 -76.7389 76 -76.7389 77 -75.8117 78 -75.8117 79 -78.6697 80 -78.6697 81 -77.7355 82 -77.7355 83 -76.8130 84 -76.8130 85 -75.6890 86 -75.6890 87 -78.7458 88 -78.7458 89 -77.6936 90 -77.6936 91 -77.1079 92 -77.1079 93 -75.2549 94 -75.2549 95 -79.1016 96 -79.1016 97 -78.5026 98 -78.5026 99 -75.3925 100 -75.3925 101 -76.6600 102 -76.6600 103 -77.6671 104 -77.6671 105 -78.2154 106 -78.2154 107 -75.9309 108 -75.9309 109 -76.4630 110 -76.4630 111 -77.8550 112 -77.8550 113 -77.8402 114 -77.8402 115 -76.8803 116 -76.8803 117 -75.7674 118 -75.7674 119 -78.7825 120 -78.7825 121 -77.9907 122 -77.9907 123 -75.4398 124 -75.4398 125 -76.2239 126 -76.2239 127 -77.4409 128 -77.4409 129 -79.7960 130 -79.7960 131 -77.8901 132 -77.8901 133 -79.5579 134 -79.5579 135 -77.7366 136 -77.7366 137 -78.8459 138 -78.8459 139 -76.8776 140 -76.8776 141 -77.3966 142 -77.3966 143 -77.8849 144 -77.8849 145 -77.6050 146 -77.6050 147 -77.7356 148 -77.7356 149 -75.8211 150 -75.8211 151 -79.3826 152 -79.3826 153 -79.0102 154 -79.0102 155 -76.9069 156 -76.9069 157 -77.7060 158 -77.7060 159 -78.5234 160 -78.5234 161 -78.7246 162 -78.7246 163 -77.1512 164 -77.1512 165 -77.2373 166 -77.2373 167 -78.1476 168 -78.1476 169 -78.9154 170 -78.9154 171 -77.6016 172 -77.6016 173 -42.8933 174 -42.8933 175 -41.5113 176 -41.5113 177 -43.3790 178 -43.3790 179 -41.1293 180 -41.1293 181 -42.3254 182 -42.3254 183 -40.7944 184 -40.7944 185 -43.1870 186 -43.1870 187 -41.0881 188 -41.0881 189 -42.3883 190 -42.3883 191 -39.2224 192 -39.2224 193 -40.7079 194 -40.7079 195 -41.0051 196 -41.0051 197 -42.0502 198 -42.0502 199 -41.1028 200 -41.1028 201 -41.0403 202 -41.0403 203 -41.0848 204 -41.0848 205 -40.9771 206 -40.9771 207 -41.1053 208 -41.1053 209 -39.1346 210 -39.1346 211 -42.8821 212 -42.8821 213 -41.0509 214 -41.0509 215 -41.2010 216 -41.2010 217 -39.1757 218 -39.1757 219 -42.8983 220 -42.8983 221 -42.7216 222 -42.7216 223 -40.9833 224 -40.9833 225 -41.2880 226 -41.2880 227 -42.1953 228 -42.1953 229 -42.4359 230 -42.4359 231 -39.8088 232 -39.8088 233 -41.2742 234 -41.2742 235 -41.8825 236 -41.8825 237 -42.2208 238 -42.2208 239 -41.3016 240 -41.3016 241 -40.9333 242 -40.9333 243 -41.3715 244 -41.3715 245 -42.1669 246 -42.1669 247 -39.9042 248 -39.9042 249 -40.5177 250 -40.5177 251 -41.6038 252 -41.6038 253 -42.4094 254 -42.4094 255 -41.2152 256 -41.2152 257 -42.4084 258 -42.4084 259 -40.8847 260 -40.8847 E-fermi : -1.3720 XC(G=0): -5.0749 alpha+bet : -4.2727 Fermi energy: -1.3719880884 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3807 2.00000 2 -32.3807 2.00000 3 -32.0130 2.00000 4 -32.0130 2.00000 5 -31.3120 2.00000 6 -31.3119 2.00000 7 -30.8380 2.00000 8 -30.8380 2.00000 9 -30.8064 2.00000 10 -30.8064 2.00000 11 -30.4181 2.00000 12 -30.4181 2.00000 13 -29.6177 2.00000 14 -29.6177 2.00000 15 -29.4127 2.00000 16 -29.4127 2.00000 17 -27.6749 2.00000 18 -27.6199 2.00000 19 -26.9848 2.00000 20 -26.9463 2.00000 21 -26.6618 2.00000 22 -26.5991 2.00000 23 -26.5215 2.00000 24 -26.4491 2.00000 25 -25.7099 2.00000 26 -25.6414 2.00000 27 -25.2333 2.00000 28 -25.1711 2.00000 29 -24.4123 2.00000 30 -24.3883 2.00000 31 -24.3630 2.00000 32 -24.3612 2.00000 33 -24.3566 2.00000 34 -24.3208 2.00000 35 -24.3079 2.00000 36 -24.2815 2.00000 37 -24.0354 2.00000 38 -24.0234 2.00000 39 -23.7550 2.00000 40 -23.6745 2.00000 41 -23.5888 2.00000 42 -23.5453 2.00000 43 -23.4851 2.00000 44 -23.4807 2.00000 45 -23.4394 2.00000 46 -23.4314 2.00000 47 -23.4117 2.00000 48 -23.4079 2.00000 49 -23.3670 2.00000 50 -23.3643 2.00000 51 -23.3343 2.00000 52 -23.3253 2.00000 53 -23.1726 2.00000 54 -23.1421 2.00000 55 -22.8804 2.00000 56 -22.8421 2.00000 57 -22.8406 2.00000 58 -22.8400 2.00000 59 -22.8343 2.00000 60 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0.062322 3.06753 0.64171 20.37549 0.096817 0.027087 0.033075 8.64342 19.12519 20.37549 -0.096817 -0.027087 0.033075 7.47458 9.34290 16.75464 -0.060014 0.009865 -0.097076 4.23637 10.42399 16.75464 0.060014 -0.009865 -0.097076 4.30002 10.59685 12.18346 0.058770 -0.092211 0.056120 7.41093 9.17005 12.18346 -0.058770 0.092211 0.056120 5.02269 15.89861 9.46588 0.036106 0.026827 -0.038239 6.68827 3.86829 9.46588 -0.036106 -0.026827 -0.038239 6.68133 3.76398 19.72277 0.047518 0.009996 0.073883 5.02962 16.00292 19.72277 -0.047518 -0.009996 0.073883 3.95149 5.95789 17.54896 0.036104 0.005913 -0.009880 7.75946 13.80900 17.54896 -0.036104 -0.005913 -0.009880 7.83598 13.74129 11.54713 0.012737 0.023852 -0.019577 3.87497 6.02561 11.54713 -0.012737 -0.023852 -0.019577 8.55399 6.93390 6.53654 0.044040 -0.027010 0.015471 3.15696 12.83300 6.53654 -0.044040 0.027010 0.015471 9.87643 16.74098 14.39958 -0.016652 0.001498 -0.065729 1.83452 3.02592 14.39958 0.016652 -0.001498 -0.065729 3.87221 18.02145 6.19409 0.043941 -0.072858 0.023681 7.83874 1.74545 6.19409 -0.043941 0.072858 0.023681 3.14576 8.18916 14.40656 -0.021747 -0.013139 -0.004842 8.56519 11.57773 14.40656 0.021747 0.013139 -0.004842 4.57450 19.36529 6.57873 0.055089 0.012579 -0.009417 7.13645 0.40161 6.57873 -0.055089 -0.012579 -0.009417 3.45316 9.31104 15.44908 0.029267 0.072639 -0.090236 8.25779 10.45586 15.44908 -0.029267 -0.072639 -0.090236 7.91465 8.36753 6.18199 -0.009022 0.028879 0.089923 3.79631 11.39937 6.18199 0.009022 -0.028879 0.089923 9.21562 18.25587 14.36937 -0.071969 -0.106840 0.120224 2.49533 1.51103 14.36937 0.071969 0.106840 0.120224 8.32422 9.74276 6.79121 -0.023845 -0.022656 0.021543 3.38673 10.02414 6.79121 0.023845 0.022656 0.021543 9.36014 19.43034 15.39064 0.068231 0.093602 -0.095576 2.35081 0.33655 15.39064 -0.068231 -0.093602 -0.095576 8.69272 14.75434 8.92078 0.019419 -0.032352 0.019089 3.01823 5.01256 8.92078 -0.019419 0.032352 0.019089 3.24459 4.99508 20.24070 0.044784 -0.068944 -0.041590 8.46636 14.77182 20.24070 -0.044784 0.068944 -0.041590 7.60703 4.87506 16.85758 -0.069727 0.006631 0.053978 4.10392 14.89184 16.85758 0.069727 -0.006631 0.053978 4.33356 14.75126 12.03000 0.034837 -0.021970 -0.000152 7.37739 5.01564 12.03000 -0.034837 0.021970 -0.000152 7.96291 16.08443 8.49377 -0.045274 -0.006822 -0.013088 3.74804 3.68247 8.49377 0.045274 0.006822 -0.013088 4.18342 3.78226 20.69308 0.061211 0.048925 -0.029012 7.52753 15.98463 20.69308 -0.061211 -0.048925 -0.029012 6.71455 6.12791 16.46183 0.019113 -0.041806 0.023632 4.99641 13.63899 16.46183 -0.019113 0.041806 0.023632 5.13697 13.50577 12.59802 0.016114 0.011141 -0.009102 6.57398 6.26113 12.59802 -0.016114 -0.011141 -0.009102 3.43397 18.14255 12.34261 0.005821 0.013210 0.162930 8.27698 1.62435 12.34261 -0.005821 -0.013210 0.162930 8.65319 1.30518 16.67138 0.023165 0.019321 0.146444 3.05776 18.46172 16.67138 -0.023165 -0.019321 0.146444 2.31711 8.29720 20.50357 -0.049581 -0.038801 0.006479 9.39385 11.46969 20.50357 0.049581 0.038801 0.006479 9.83185 10.99602 8.63983 0.028635 0.008511 0.072630 1.87910 8.77088 8.63983 -0.028635 -0.008511 0.072630 4.06550 19.40726 13.11076 0.047868 0.031663 0.029706 7.64545 0.35963 13.11076 -0.047868 -0.031663 0.029706 7.11742 1.25698 16.38993 -0.013635 0.009792 0.079868 4.59353 18.50992 16.38993 0.013635 -0.009792 0.079868 3.63087 9.00161 20.92187 -0.012762 0.024466 -0.047032 8.08009 10.76529 20.92187 0.012762 -0.024466 -0.047032 8.34313 11.15782 8.25222 0.030260 0.062696 0.019511 3.36782 8.60908 8.25222 -0.030260 -0.062696 0.019511 7.57937 18.89731 8.78949 -0.056642 -0.026162 0.057232 4.13158 0.86959 8.78949 0.056642 0.026162 0.057232 3.81782 1.25711 20.33591 -0.010567 0.028856 0.009535 7.89313 18.50978 20.33591 0.010567 -0.028856 0.009535 6.59579 8.94702 16.92776 -0.065255 -0.015227 0.086565 5.11516 10.81988 16.92776 0.065255 0.015227 0.086565 5.11243 11.04998 12.47669 -0.044155 0.027674 -0.028529 6.59852 8.71692 12.47669 0.044155 -0.027674 -0.028529 8.98875 18.58321 8.24039 -0.004751 -0.003664 -0.045835 2.72221 1.18368 8.24039 0.004751 0.003664 -0.045835 2.27272 1.08424 20.80524 -0.059920 0.034272 0.016479 9.43823 18.68266 20.80524 0.059920 -0.034272 0.016479 8.04142 8.63597 16.37869 0.009641 -0.035170 -0.037592 3.66953 11.13092 16.37869 -0.009641 0.035170 -0.037592 3.72154 10.55934 12.97553 0.061359 -0.090216 0.022506 7.98941 9.20756 12.97553 -0.061359 0.090216 0.022506 4.76058 15.93376 8.51243 0.050664 -0.033972 0.045883 6.95037 3.83314 8.51243 -0.050664 0.033972 0.045883 6.91361 4.12210 20.59476 0.005211 -0.026133 -0.051749 4.79734 15.64480 20.59476 -0.005211 0.026133 -0.051749 3.81762 5.95701 16.57635 -0.000645 0.021356 -0.011474 7.89333 13.80989 16.57635 0.000645 -0.021356 -0.011474 7.91521 13.83596 12.54016 0.012995 -0.012283 -0.003230 3.79574 5.93094 12.54016 -0.012995 0.012283 -0.003230 4.76615 16.77474 9.82635 0.046205 -0.009848 0.002513 6.94481 2.99216 9.82635 -0.046205 0.009848 0.002513 7.21636 2.91623 19.61541 -0.029819 0.000345 -0.027424 4.49459 16.85066 19.61541 0.029819 -0.000345 -0.027424 3.75552 6.87591 17.84724 0.058097 0.020876 -0.013085 7.95543 12.89099 17.84724 -0.058097 -0.020876 -0.013085 8.25480 12.86911 11.35183 0.002858 -0.054790 0.015308 3.45615 6.89779 11.35183 -0.002858 0.054790 0.015308 8.29911 5.99061 6.37555 -0.055440 0.013288 -0.009539 3.41184 13.77628 6.37555 0.055440 -0.013288 -0.009539 9.37256 15.92143 14.63307 -0.031025 0.028607 -0.034413 2.33840 3.84547 14.63307 0.031025 -0.028607 -0.034413 9.49668 6.92109 6.83843 -0.012144 -0.065516 -0.029765 2.21427 12.84581 6.83843 0.012144 0.065516 -0.029765 10.74311 16.67797 14.88842 0.006023 0.006371 -0.050720 0.96784 3.08893 14.88842 -0.006023 -0.006371 -0.050720 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000002 -0.254162 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.7644282800 eV energy without entropy= -1370.7644282800 energy(sigma->0) = -1370.76442828 d Force = 0.5365635E-01[ 0.326E-01, 0.748E-01] d Energy = 0.5407777E-01-0.421E-03 d Force =-0.1024903E+02[-0.101E+02,-0.104E+02] d Ewald =-0.1024911E+02 0.771E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.054078 1 .order -0.053656 -0.074757 -0.032555 (g-gl).g = 0.177E+00 g.g = 0.190E+00 gl.gl = 0.192E+00 g(Force) = 0.190E+00 g(Stress)= 0.000E+00 ortho = 0.281E-02 gamma = 0.92172 trial = 0.38822 opt step = 0.66001 (harmonic = 0.68769) maximal distance =0.04006424 next E = -1370.775969 (d E = -0.06562) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1637487E-02 (-0.7555861E+00) number of electron 1119.9999928 magnetization augmentation part 69.9941144 magnetization free energy = -0.134891874937E+04 energy without entropy= -0.134891874937E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1609773E-01 (-0.1820114E-01) number of electron 1119.9999928 magnetization augmentation part 69.9922109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0284 1.0284 free energy = -0.134893484709E+04 energy without entropy= -0.134893484709E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1026180E-02 (-0.4540493E-03) number of electron 1119.9999928 magnetization augmentation part 69.9948782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 1.0269 1.7722 free energy = -0.134893382091E+04 energy without entropy= -0.134893382091E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1632669E-03 (-0.2863356E-03) number of electron 1119.9999928 magnetization augmentation part 69.9953627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3554 2.1041 0.9811 0.9811 free energy = -0.134893365764E+04 energy without entropy= -0.134893365764E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2040164E-04 (-0.5104968E-04) number of electron 1119.9999928 magnetization augmentation part 69.9953627 magnetization free energy = -0.134893363724E+04 energy without entropy= -0.134893363724E+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 -39.6546 2 -39.6546 3 -38.0925 4 -38.0925 5 -39.2663 6 -39.2663 7 -37.6889 8 -37.6889 9 -38.1013 10 -38.1013 11 -36.8868 12 -36.8868 13 -36.6848 14 -36.6848 15 -38.5722 16 -38.5722 17 -41.9503 18 -44.0120 19 -43.6566 20 -41.7752 21 -42.4524 22 -42.4524 23 -40.9198 24 -40.9198 25 -42.4163 26 -42.4163 27 -40.9651 28 -40.9651 29 -40.6197 30 -40.6197 31 -42.8061 32 -42.8061 33 -98.2254 34 -98.2254 35 -97.3229 36 -97.3229 37 -96.0394 38 -96.0394 39 -99.2321 40 -99.2321 41 -98.5874 42 -98.5874 43 -96.0293 44 -96.0293 45 -96.8417 46 -96.8417 47 -98.1197 48 -98.1197 49 -97.2468 50 -97.2468 51 -96.3489 52 -96.3489 53 -96.5936 54 -96.5936 55 -95.8628 56 -95.8628 57 -96.0937 58 -96.0937 59 -95.7085 60 -95.7085 61 -94.1615 62 -94.1615 63 -97.1880 64 -97.1880 65 -78.0879 66 -78.0879 67 -75.7783 68 -75.7783 69 -76.3152 70 -76.3152 71 -77.7939 72 -77.7939 73 -77.8457 74 -77.8457 75 -76.7684 76 -76.7684 77 -75.8099 78 -75.8099 79 -78.6593 80 -78.6593 81 -77.7324 82 -77.7324 83 -76.8181 84 -76.8181 85 -75.6762 86 -75.6762 87 -78.7383 88 -78.7383 89 -77.6850 90 -77.6850 91 -77.1222 92 -77.1222 93 -75.2994 94 -75.2994 95 -79.1134 96 -79.1134 97 -78.4858 98 -78.4858 99 -75.3957 100 -75.3957 101 -76.6533 102 -76.6533 103 -77.6709 104 -77.6709 105 -78.2178 106 -78.2178 107 -75.9365 108 -75.9365 109 -76.4637 110 -76.4637 111 -77.8566 112 -77.8566 113 -77.8323 114 -77.8323 115 -76.8965 116 -76.8965 117 -75.7486 118 -75.7486 119 -78.7770 120 -78.7770 121 -77.9773 122 -77.9773 123 -75.4619 124 -75.4619 125 -76.2430 126 -76.2430 127 -77.4288 128 -77.4288 129 -79.7818 130 -79.7818 131 -77.9040 132 -77.9040 133 -79.5414 134 -79.5414 135 -77.7463 136 -77.7463 137 -78.8398 138 -78.8398 139 -76.8879 140 -76.8879 141 -77.3998 142 -77.3998 143 -77.8809 144 -77.8809 145 -77.6038 146 -77.6038 147 -77.7506 148 -77.7506 149 -75.8337 150 -75.8337 151 -79.3835 152 -79.3835 153 -78.9926 154 -78.9926 155 -76.9113 156 -76.9113 157 -77.6983 158 -77.6983 159 -78.5256 160 -78.5256 161 -78.7282 162 -78.7282 163 -77.1635 164 -77.1635 165 -77.2363 166 -77.2363 167 -78.1536 168 -78.1536 169 -78.9029 170 -78.9029 171 -77.6087 172 -77.6087 173 -42.8868 174 -42.8868 175 -41.5205 176 -41.5205 177 -43.3636 178 -43.3636 179 -41.1433 180 -41.1433 181 -42.2999 182 -42.2999 183 -40.7996 184 -40.7996 185 -43.1538 186 -43.1538 187 -41.1071 188 -41.1071 189 -42.3920 190 -42.3920 191 -39.2387 192 -39.2387 193 -40.6917 194 -40.6917 195 -40.9865 196 -40.9865 197 -42.0232 198 -42.0232 199 -41.0773 200 -41.0773 201 -41.0236 202 -41.0236 203 -41.0706 204 -41.0706 205 -41.0062 206 -41.0062 207 -41.1265 208 -41.1265 209 -39.1424 210 -39.1424 211 -42.8755 212 -42.8755 213 -41.0358 214 -41.0358 215 -41.2086 216 -41.2086 217 -39.1993 218 -39.1993 219 -42.8995 220 -42.8995 221 -42.6862 222 -42.6862 223 -40.9795 224 -40.9795 225 -41.2787 226 -41.2787 227 -42.2008 228 -42.2008 229 -42.3969 230 -42.3969 231 -39.8048 232 -39.8048 233 -41.2656 234 -41.2656 235 -41.8750 236 -41.8750 237 -42.2227 238 -42.2227 239 -41.2947 240 -41.2947 241 -40.9341 242 -40.9341 243 -41.4211 244 -41.4211 245 -42.1773 246 -42.1773 247 -39.9281 248 -39.9281 249 -40.5203 250 -40.5203 251 -41.6123 252 -41.6123 253 -42.3785 254 -42.3785 255 -41.2264 256 -41.2264 257 -42.4057 258 -42.4057 259 -40.8854 260 -40.8854 E-fermi : -1.3676 XC(G=0): -5.0731 alpha+bet : -4.2727 Fermi energy: -1.3675883074 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3732 2.00000 2 -32.3732 2.00000 3 -32.0020 2.00000 4 -32.0020 2.00000 5 -31.3023 2.00000 6 -31.3023 2.00000 7 -30.8348 2.00000 8 -30.8348 2.00000 9 -30.8084 2.00000 10 -30.8084 2.00000 11 -30.4215 2.00000 12 -30.4215 2.00000 13 -29.6251 2.00000 14 -29.6251 2.00000 15 -29.4144 2.00000 16 -29.4144 2.00000 17 -27.6745 2.00000 18 -27.6195 2.00000 19 -26.9850 2.00000 20 -26.9461 2.00000 21 -26.6545 2.00000 22 -26.5919 2.00000 23 -26.5185 2.00000 24 -26.4455 2.00000 25 -25.7334 2.00000 26 -25.6647 2.00000 27 -25.2358 2.00000 28 -25.1742 2.00000 29 -24.4241 2.00000 30 -24.3732 2.00000 31 -24.3681 2.00000 32 -24.3678 2.00000 33 -24.3480 2.00000 34 -24.3279 2.00000 35 -24.2885 2.00000 36 -24.2624 2.00000 37 -24.0245 2.00000 38 -24.0114 2.00000 39 -23.7215 2.00000 40 -23.6394 2.00000 41 -23.5827 2.00000 42 -23.5387 2.00000 43 -23.4772 2.00000 44 -23.4736 2.00000 45 -23.4296 2.00000 46 -23.4211 2.00000 47 -23.3971 2.00000 48 -23.3930 2.00000 49 -23.3719 2.00000 50 -23.3694 2.00000 51 -23.3423 2.00000 52 -23.3367 2.00000 53 -23.1743 2.00000 54 -23.1433 2.00000 55 -22.8741 2.00000 56 -22.8613 2.00000 57 -22.8608 2.00000 58 -22.8425 2.00000 59 -22.8322 2.00000 60 -22.8203 2.00000 61 -22.7046 2.00000 62 -22.6889 2.00000 63 -22.6682 2.00000 64 -22.6533 2.00000 65 -22.6291 2.00000 66 -22.6010 2.00000 67 -22.4973 2.00000 68 -22.4764 2.00000 69 -22.4691 2.00000 70 -22.4551 2.00000 71 -22.4175 2.00000 72 -22.4086 2.00000 73 -22.3883 2.00000 74 -22.3620 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-0.011085 -0.115384 4.29996 10.59319 12.18398 0.042303 -0.094072 0.097261 7.41099 9.17371 12.18398 -0.042303 0.094072 0.097261 5.02574 15.89930 9.46645 0.030527 -0.000286 -0.063244 6.68521 3.86760 9.46645 -0.030527 0.000286 -0.063244 6.68016 3.76114 19.72513 0.023933 0.086685 0.131487 5.03079 16.00576 19.72513 -0.023933 -0.086685 0.131487 3.95243 5.95789 17.54912 0.044360 -0.011745 0.001385 7.75853 13.80901 17.54912 -0.044360 0.011745 0.001385 7.83745 13.73971 11.54799 -0.027849 0.038942 -0.153996 3.87350 6.02718 11.54799 0.027849 -0.038942 -0.153996 8.55001 6.93295 6.54098 -0.004972 -0.074765 -0.002433 3.16094 12.83394 6.54098 0.004972 0.074765 -0.002433 9.87371 16.74374 14.39823 0.023920 0.001879 -0.054045 1.83725 3.02316 14.39823 -0.023920 -0.001879 -0.054045 3.87435 18.02159 6.19223 0.049385 -0.087706 0.029646 7.83660 1.74530 6.19223 -0.049385 0.087706 0.029646 3.15119 8.19120 14.40396 -0.027576 -0.006031 -0.001812 8.55976 11.57570 14.40396 0.027576 0.006031 -0.001812 4.57747 19.36605 6.57749 0.039040 -0.000800 -0.013358 7.13348 0.40085 6.57749 -0.039040 0.000800 -0.013358 3.44917 9.31169 15.45076 0.044305 0.073249 -0.072939 8.26179 10.45520 15.45076 -0.044305 -0.073249 -0.072939 7.91596 8.36857 6.18265 -0.025825 0.062254 0.088098 3.79500 11.39833 6.18265 0.025825 -0.062254 0.088098 9.21466 18.25621 14.37361 -0.064584 -0.120440 0.111214 2.49629 1.51069 14.37361 0.064584 0.120440 0.111214 8.32711 9.74344 6.79386 -0.070500 -0.042559 -0.014201 3.38384 10.02346 6.79386 0.070500 0.042559 -0.014201 9.35761 19.43405 15.39037 0.090450 0.094909 -0.071751 2.35334 0.33285 15.39037 -0.090450 -0.094909 -0.071751 8.69446 14.75096 8.92087 0.046928 -0.051971 0.005064 3.01649 5.01593 8.92087 -0.046928 0.051971 0.005064 3.24535 4.99454 20.24015 0.040243 -0.056433 -0.032868 8.46560 14.77236 20.24015 -0.040243 0.056433 -0.032868 7.60779 4.87033 16.85913 -0.117744 0.048368 0.078400 4.10316 14.89657 16.85913 0.117744 -0.048368 0.078400 4.33399 14.75012 12.03169 0.063794 -0.045254 -0.024266 7.37697 5.01678 12.03169 -0.063794 0.045254 -0.024266 7.96447 16.08286 8.49410 -0.036812 -0.059954 0.036337 3.74648 3.68404 8.49410 0.036812 0.059954 0.036337 4.18972 3.78414 20.69466 0.016582 0.119446 -0.138136 7.52123 15.98276 20.69466 -0.016582 -0.119446 -0.138136 6.71659 6.12453 16.46007 0.024013 -0.078230 0.076083 4.99436 13.64237 16.46007 -0.024013 0.078230 0.076083 5.14058 13.50573 12.59832 0.009162 0.031576 -0.053336 6.57037 6.26116 12.59832 -0.009162 -0.031576 -0.053336 3.43959 18.14609 12.35076 -0.023930 -0.079368 0.168373 8.27136 1.62081 12.35076 0.023930 0.079368 0.168373 8.65522 1.30221 16.67420 0.051217 0.039470 0.143965 3.05573 18.46469 16.67420 -0.051217 -0.039470 0.143965 2.31939 8.29707 20.50520 -0.067172 -0.039625 -0.003704 9.39156 11.46983 20.50520 0.067172 0.039625 -0.003704 9.83707 10.99057 8.64087 0.006941 -0.000227 0.070016 1.87388 8.77633 8.64087 -0.006941 0.000227 0.070016 4.04900 19.42037 13.11921 0.062777 0.014993 -0.003966 7.66195 0.34652 13.11921 -0.062777 -0.014993 -0.003966 7.11931 1.26048 16.39102 0.024176 -0.014648 0.089228 4.59164 18.50641 16.39102 -0.024176 0.014648 0.089228 3.63132 9.00037 20.92119 -0.005251 0.042586 -0.041333 8.07963 10.76653 20.92119 0.005251 -0.042586 -0.041333 8.34885 11.16050 8.25076 0.052071 0.052587 0.030110 3.36210 8.60639 8.25076 -0.052071 -0.052587 0.030110 7.57552 18.89927 8.79258 0.013604 0.001959 0.052245 4.13543 0.86762 8.79258 -0.013604 -0.001959 0.052245 3.81609 1.26148 20.33635 -0.036544 0.005631 0.011852 7.89486 18.50541 20.33635 0.036544 -0.005631 0.011852 6.59311 8.94974 16.92881 -0.053053 -0.018061 0.088018 5.11784 10.81715 16.92881 0.053053 0.018061 0.088018 5.11086 11.05025 12.47455 -0.031372 0.033177 -0.033950 6.60009 8.71665 12.47455 0.031372 -0.033177 -0.033950 8.98481 18.58447 8.23768 -0.054599 0.064430 0.003951 2.72614 1.18243 8.23768 0.054599 -0.064430 0.003951 2.27121 1.08710 20.80648 -0.046811 0.018082 -0.002267 9.43974 18.67980 20.80648 0.046811 -0.018082 -0.002267 8.03678 8.63219 16.37620 -0.002925 -0.021296 -0.019631 3.67418 11.13471 16.37620 0.002925 0.021296 -0.019631 3.72702 10.55041 12.98069 0.068504 -0.097410 -0.005985 7.98393 9.21649 12.98069 -0.068504 0.097410 -0.005985 4.76213 15.93462 8.51345 0.050042 -0.031977 0.048136 6.94882 3.83228 8.51345 -0.050042 0.031977 0.048136 6.91570 4.12228 20.59659 -0.010743 -0.054786 -0.117216 4.79526 15.64461 20.59659 0.010743 0.054786 -0.117216 3.81955 5.95801 16.57658 -0.004893 0.022717 -0.021913 7.89141 13.80888 16.57658 0.004893 -0.022717 -0.021913 7.91567 13.83622 12.53684 0.023501 -0.005394 0.133136 3.79528 5.93068 12.53684 -0.023501 0.005394 0.133136 4.77122 16.77477 9.82814 0.038470 0.015200 0.009968 6.93973 2.99213 9.82814 -0.038470 -0.015200 0.009968 7.21612 2.91573 19.61604 -0.006000 -0.039984 -0.023578 4.49483 16.85116 19.61604 0.006000 0.039984 -0.023578 3.76251 6.87669 17.84795 0.055895 0.034955 -0.008992 7.94844 12.89021 17.84795 -0.055895 -0.034955 -0.008992 8.25467 12.86749 11.35258 0.016210 -0.079030 0.013262 3.45628 6.89940 11.35258 -0.016210 0.079030 0.013262 8.29600 5.98868 6.37544 -0.047201 0.062985 -0.002354 3.41495 13.77822 6.37544 0.047201 -0.062985 -0.002354 9.36983 15.92502 14.63228 -0.043147 0.005748 -0.028176 2.34112 3.84187 14.63228 0.043147 -0.005748 -0.028176 9.49546 6.91923 6.83126 0.017705 -0.060627 -0.010220 2.21549 12.84766 6.83126 -0.017705 0.060627 -0.010220 10.74247 16.67871 14.88432 -0.015513 0.010360 -0.057502 0.96848 3.08819 14.88432 0.015513 -0.010360 -0.057502 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000002 -0.209288 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.7769305573 eV energy without entropy= -1370.7769305573 energy(sigma->0) = -1370.77693056 d Force = 0.1261384E-01[ 0.244E-02, 0.228E-01] d Energy = 0.1250228E-01 0.112E-03 d Force =-0.7000060E+01[-0.693E+01,-0.707E+01] d Ewald =-0.7000059E+01-0.640E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1753689E-01 (-0.1890935E+01) number of electron 1119.9999933 magnetization augmentation part 70.0192298 magnetization free energy = -0.134895119454E+04 energy without entropy= -0.134895119454E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3954814E-01 (-0.4518501E-01) number of electron 1119.9999933 magnetization augmentation part 70.0107424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9926 0.9926 free energy = -0.134899074267E+04 energy without entropy= -0.134899074267E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2627811E-02 (-0.1138563E-02) number of electron 1119.9999933 magnetization augmentation part 70.0177679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4414 1.0377 1.8451 free energy = -0.134898811486E+04 energy without entropy= -0.134898811486E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6456357E-03 (-0.7191353E-03) number of electron 1119.9999933 magnetization augmentation part 70.0219263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 2.2235 0.9701 0.9701 free energy = -0.134898746923E+04 energy without entropy= -0.134898746923E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.8479554E-04 (-0.1524048E-03) number of electron 1119.9999933 magnetization augmentation part 70.0198191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 2.5390 1.0723 1.0723 0.8078 free energy = -0.134898738443E+04 energy without entropy= -0.134898738443E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.8352101E-05 (-0.3829361E-04) number of electron 1119.9999933 magnetization augmentation part 70.0198191 magnetization free energy = -0.134898737608E+04 energy without entropy= -0.134898737608E+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 -39.6420 2 -39.6420 3 -38.1026 4 -38.1026 5 -39.2561 6 -39.2561 7 -37.6940 8 -37.6940 9 -38.0952 10 -38.0952 11 -36.9027 12 -36.9027 13 -36.7036 14 -36.7036 15 -38.5723 16 -38.5723 17 -41.9620 18 -44.0008 19 -43.6264 20 -41.7809 21 -42.4537 22 -42.4537 23 -40.9594 24 -40.9594 25 -42.3912 26 -42.3912 27 -41.0109 28 -41.0109 29 -40.6497 30 -40.6497 31 -42.8147 32 -42.8147 33 -98.2096 34 -98.2096 35 -97.3536 36 -97.3536 37 -96.0481 38 -96.0481 39 -99.2200 40 -99.2200 41 -98.5518 42 -98.5518 43 -96.0417 44 -96.0417 45 -96.8501 46 -96.8501 47 -98.1268 48 -98.1268 49 -97.2283 50 -97.2283 51 -96.3546 52 -96.3546 53 -96.5839 54 -96.5839 55 -95.8752 56 -95.8752 57 -96.0829 58 -96.0829 59 -95.7173 60 -95.7173 61 -94.1638 62 -94.1638 63 -97.1794 64 -97.1794 65 -78.0369 66 -78.0369 67 -75.8162 68 -75.8162 69 -76.3599 70 -76.3599 71 -77.8184 72 -77.8184 73 -77.8280 74 -77.8280 75 -76.7986 76 -76.7986 77 -75.8594 78 -75.8594 79 -78.6424 80 -78.6424 81 -77.7051 82 -77.7051 83 -76.8638 84 -76.8638 85 -75.7163 86 -75.7163 87 -78.7454 88 -78.7454 89 -77.6732 90 -77.6732 91 -77.1575 92 -77.1575 93 -75.2162 94 -75.2162 95 -79.0910 96 -79.0910 97 -78.4864 98 -78.4864 99 -75.4026 100 -75.4026 101 -76.6516 102 -76.6516 103 -77.6638 104 -77.6638 105 -78.1628 106 -78.1628 107 -75.9691 108 -75.9691 109 -76.4889 110 -76.4889 111 -77.8635 112 -77.8635 113 -77.8272 114 -77.8272 115 -76.9223 116 -76.9223 117 -75.7875 118 -75.7875 119 -78.7807 120 -78.7807 121 -77.9559 122 -77.9559 123 -75.4601 124 -75.4601 125 -76.2204 126 -76.2204 127 -77.4348 128 -77.4348 129 -79.7573 130 -79.7573 131 -77.9301 132 -77.9301 133 -79.5220 134 -79.5220 135 -77.7538 136 -77.7538 137 -78.8345 138 -78.8345 139 -76.9190 140 -76.9190 141 -77.4366 142 -77.4366 143 -77.8953 144 -77.8953 145 -77.5720 146 -77.5720 147 -77.7888 148 -77.7888 149 -75.8367 150 -75.8367 151 -79.3907 152 -79.3907 153 -78.9632 154 -78.9632 155 -76.9208 156 -76.9208 157 -77.7150 158 -77.7150 159 -78.5373 160 -78.5373 161 -78.7325 162 -78.7325 163 -77.1942 164 -77.1942 165 -77.2542 166 -77.2542 167 -78.1540 168 -78.1540 169 -78.8815 170 -78.8815 171 -77.6250 172 -77.6250 173 -42.8396 174 -42.8396 175 -41.5561 176 -41.5561 177 -43.3366 178 -43.3366 179 -41.1561 180 -41.1561 181 -42.3020 182 -42.3020 183 -40.7896 184 -40.7896 185 -43.1292 186 -43.1292 187 -41.1136 188 -41.1136 189 -42.3699 190 -42.3699 191 -39.2946 192 -39.2946 193 -40.7444 194 -40.7444 195 -41.0168 196 -41.0168 197 -42.0089 198 -42.0089 199 -41.1293 200 -41.1293 201 -41.0574 202 -41.0574 203 -41.0786 204 -41.0786 205 -40.9696 206 -40.9696 207 -41.1500 208 -41.1500 209 -39.1365 210 -39.1365 211 -42.8751 212 -42.8751 213 -40.9828 214 -40.9828 215 -41.2532 216 -41.2532 217 -39.2097 218 -39.2097 219 -42.8991 220 -42.8991 221 -42.6322 222 -42.6322 223 -41.0145 224 -41.0145 225 -41.2835 226 -41.2835 227 -42.2257 228 -42.2257 229 -42.3728 230 -42.3728 231 -39.7910 232 -39.7910 233 -41.2739 234 -41.2739 235 -41.8901 236 -41.8901 237 -42.2496 238 -42.2496 239 -41.3645 240 -41.3645 241 -40.9441 242 -40.9441 243 -41.4309 244 -41.4309 245 -42.1762 246 -42.1762 247 -39.9555 248 -39.9555 249 -40.5357 250 -40.5357 251 -41.5993 252 -41.5993 253 -42.3572 254 -42.3572 255 -41.2400 256 -41.2400 257 -42.3937 258 -42.3937 259 -40.8960 260 -40.8960 E-fermi : -1.4843 XC(G=0): -5.0781 alpha+bet : -4.2727 Fermi energy: -1.4843446342 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3608 2.00000 2 -32.3608 2.00000 3 -31.9917 2.00000 4 -31.9917 2.00000 5 -31.3020 2.00000 6 -31.3020 2.00000 7 -30.8285 2.00000 8 -30.8284 2.00000 9 -30.8186 2.00000 10 -30.8185 2.00000 11 -30.4264 2.00000 12 -30.4264 2.00000 13 -29.6409 2.00000 14 -29.6409 2.00000 15 -29.4332 2.00000 16 -29.4332 2.00000 17 -27.6988 2.00000 18 -27.6444 2.00000 19 -26.9807 2.00000 20 -26.9420 2.00000 21 -26.6386 2.00000 22 -26.5764 2.00000 23 -26.5249 2.00000 24 -26.4514 2.00000 25 -25.7918 2.00000 26 -25.7228 2.00000 27 -25.2657 2.00000 28 -25.2030 2.00000 29 -24.4428 2.00000 30 -24.4193 2.00000 31 -24.3868 2.00000 32 -24.3789 2.00000 33 -24.3360 2.00000 34 -24.3106 2.00000 35 -24.2789 2.00000 36 -24.2534 2.00000 37 -24.0194 2.00000 38 -24.0050 2.00000 39 -23.6806 2.00000 40 -23.6000 2.00000 41 -23.5962 2.00000 42 -23.5533 2.00000 43 -23.4772 2.00000 44 -23.4664 2.00000 45 -23.4338 2.00000 46 -23.4193 2.00000 47 -23.3969 2.00000 48 -23.3776 2.00000 49 -23.3719 2.00000 50 -23.3705 2.00000 51 -23.3470 2.00000 52 -23.3389 2.00000 53 -23.1936 2.00000 54 -23.1623 2.00000 55 -22.8621 2.00000 56 -22.8616 2.00000 57 -22.8538 2.00000 58 -22.8137 2.00000 59 -22.8009 2.00000 60 -22.7938 2.00000 61 -22.7223 2.00000 62 -22.7083 2.00000 63 -22.6683 2.00000 64 -22.6673 2.00000 65 -22.6465 2.00000 66 -22.6192 2.00000 67 -22.4977 2.00000 68 -22.4905 2.00000 69 -22.4710 2.00000 70 -22.4387 2.00000 71 -22.4157 2.00000 72 -22.4052 2.00000 73 -22.3928 2.00000 74 -22.3740 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0.080977 0.016184 -0.110674 4.30070 10.58606 12.18665 0.031646 -0.117887 0.067374 7.41025 9.18084 12.18665 -0.031646 0.117887 0.067374 5.03075 15.90029 9.46602 0.064849 -0.016684 0.010330 6.68020 3.86661 9.46602 -0.064849 0.016684 0.010330 6.67895 3.75872 19.73110 -0.045730 0.025309 -0.046167 5.03200 16.00817 19.73110 0.045730 -0.025309 -0.046167 3.95464 5.95766 17.54938 0.059521 0.011428 0.003906 7.75631 13.80924 17.54938 -0.059521 -0.011428 0.003906 7.83903 13.73819 11.54622 -0.026610 0.010441 -0.153160 3.87192 6.02870 11.54622 0.026610 -0.010441 -0.153160 8.54418 6.93013 6.54734 -0.007664 -0.063248 -0.005032 3.16678 12.83677 6.54734 0.007664 0.063248 -0.005032 9.87024 16.74775 14.39523 0.033516 -0.000821 -0.050960 1.84071 3.01915 14.39523 -0.033516 0.000821 -0.050960 3.87840 18.02008 6.19011 0.038820 0.000019 0.039888 7.83255 1.74681 6.19011 -0.038820 -0.000019 0.039888 3.15849 8.19402 14.40018 -0.027222 -0.051147 -0.007626 8.55247 11.57288 14.40018 0.027222 0.051147 -0.007626 4.58252 19.36713 6.57542 0.012805 -0.014903 -0.016629 7.12843 0.39977 6.57542 -0.012805 0.014903 -0.016629 3.44426 9.31408 15.45176 0.038740 0.056093 -0.119416 8.26669 10.45282 15.45176 -0.038740 -0.056093 -0.119416 7.91735 8.37128 6.18533 -0.015549 0.003549 0.075266 3.79361 11.39562 6.18533 0.015549 -0.003549 0.075266 9.21201 18.25435 14.38191 -0.052683 -0.106397 0.088046 2.49894 1.51255 14.38191 0.052683 0.106397 0.088046 8.32990 9.74359 6.79740 -0.075396 -0.041563 -0.024385 3.38105 10.02331 6.79740 0.075396 0.041563 -0.024385 9.35573 19.44126 15.38857 0.098902 0.085823 -0.102908 2.35522 0.32563 15.38857 -0.098902 -0.085823 -0.102908 8.69790 14.74507 8.92111 0.006521 -0.006570 0.016069 3.01306 5.02183 8.92111 -0.006521 0.006570 0.016069 3.24724 4.99266 20.23872 -0.002888 -0.006414 0.013896 8.46372 14.77424 20.23872 0.002888 0.006414 0.013896 7.60658 4.86444 16.86292 -0.055504 0.009533 0.048824 4.10437 14.90245 16.86292 0.055504 -0.009533 0.048824 4.33585 14.74758 12.03365 0.015143 0.012518 -0.012532 7.37510 5.01932 12.03365 -0.015143 -0.012518 -0.012532 7.96600 16.07942 8.49530 -0.027205 -0.077949 0.052154 3.74495 3.68748 8.49530 0.027205 0.077949 0.052154 4.19915 3.78918 20.69423 0.034377 0.076200 -0.041318 7.51181 15.97772 20.69423 -0.034377 -0.076200 -0.041318 6.72001 6.11812 16.45903 0.019987 -0.058251 0.058744 4.99094 13.64878 16.45903 -0.019987 0.058251 0.058744 5.14597 13.50630 12.59770 -0.004838 0.048743 -0.084924 6.56498 6.26059 12.59770 0.004838 -0.048743 -0.084924 3.44723 18.14963 12.36582 -0.030529 -0.026547 0.139176 8.26372 1.61726 12.36582 0.030529 0.026547 0.139176 8.65915 1.29869 16.68110 0.023825 0.026666 0.124460 3.05180 18.46820 16.68110 -0.023825 -0.026666 0.124460 2.32137 8.29610 20.50747 -0.061060 -0.013449 -0.012878 9.38958 11.47080 20.50747 0.061060 0.013449 -0.012878 9.84474 10.98269 8.64375 -0.020708 -0.011669 0.058706 1.86621 8.78420 8.64375 0.020708 0.011669 0.058706 4.02641 19.43959 13.13134 0.078508 0.005122 -0.071575 7.68454 0.32730 13.13134 -0.078508 -0.005122 -0.071575 7.12252 1.26525 16.39436 0.032617 -0.006999 0.074651 4.58844 18.50164 16.39436 -0.032617 0.006999 0.074651 3.63187 8.99942 20.91940 0.106932 0.028067 0.008545 8.07908 10.76748 20.91940 -0.106932 -0.028067 0.008545 8.35813 11.16540 8.24923 0.070080 0.039114 0.039805 3.35282 8.60149 8.24923 -0.070080 -0.039114 0.039805 7.57022 18.90214 8.79807 0.111721 0.033893 0.040902 4.14073 0.86475 8.79807 -0.111721 -0.033893 0.040902 3.81287 1.26790 20.33723 0.034945 0.067112 0.011591 7.89809 18.49899 20.33723 -0.034945 -0.067112 0.011591 6.58820 8.95333 16.93207 0.002323 -0.010808 0.068482 5.12275 10.81357 16.93207 -0.002323 0.010808 0.068482 5.10798 11.05129 12.47079 0.010825 0.054809 -0.025683 6.60297 8.71560 12.47079 -0.010825 -0.054809 -0.025683 8.97807 18.58753 8.23385 -0.077452 0.077817 0.028881 2.73288 1.17936 8.23385 0.077452 -0.077817 0.028881 2.26812 1.09158 20.80823 0.012269 -0.017954 -0.042656 9.44283 18.67532 20.80823 -0.012269 0.017954 -0.042656 8.03001 8.62631 16.37221 -0.032197 0.001274 0.002465 3.68094 11.14059 16.37221 0.032197 -0.001274 0.002465 3.73628 10.53561 12.98803 0.036327 -0.109428 0.022862 7.97467 9.23129 12.98803 -0.036327 0.109428 0.022862 4.76534 15.93525 8.51587 0.023450 -0.017241 -0.033524 6.94561 3.83165 8.51587 -0.023450 0.017241 -0.033524 6.91849 4.12147 20.59695 0.038765 -0.001366 0.034720 4.79246 15.64543 20.59695 -0.038765 0.001366 0.034720 3.82223 5.95990 16.57648 -0.007614 0.019637 -0.014581 7.88872 13.80699 16.57648 0.007614 -0.019637 -0.014581 7.91679 13.83648 12.53466 0.019498 -0.002038 0.136707 3.79417 5.93041 12.53466 -0.019498 0.002038 0.136707 4.77930 16.77511 9.83093 0.026713 0.030394 0.001081 6.93165 2.99178 9.83093 -0.026713 -0.030394 0.001081 7.21566 2.91423 19.61648 -0.004865 -0.027234 -0.001187 4.49530 16.85267 19.61648 0.004865 0.027234 -0.001187 3.77370 6.87850 17.84879 0.051593 0.015011 -0.013391 7.93725 12.88839 17.84879 -0.051593 -0.015011 -0.013391 8.25480 12.86362 11.35393 0.006018 -0.057741 0.009673 3.45615 6.90328 11.35393 -0.006018 0.057741 0.009673 8.29058 5.98712 6.37523 -0.050735 0.050009 -0.004344 3.42037 13.77978 6.37523 0.050735 -0.050009 -0.004344 9.36505 15.93032 14.63059 -0.038741 -0.000662 -0.026536 2.34591 3.83657 14.63059 0.038741 0.000662 -0.026536 9.49405 6.91537 6.82070 0.032158 -0.059085 0.007216 2.21691 12.85153 6.82070 -0.032158 0.059085 0.007216 10.74124 16.67998 14.87727 -0.022539 0.012870 -0.053668 0.96971 3.08692 14.87727 0.022539 -0.012870 -0.053668 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000002 -0.093406 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.8308965700 eV energy without entropy= -1370.8308965700 energy(sigma->0) = -1370.83089657 d Force = 0.5401623E-01[ 0.301E-01, 0.779E-01] d Energy = 0.5396601E-01 0.502E-04 d Force =-0.1335628E+02[-0.132E+02,-0.135E+02] d Ewald =-0.1335644E+02 0.158E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.053966 1 .order -0.054016 -0.077922 -0.030110 (g-gl).g = 0.184E+00 g.g = 0.183E+00 gl.gl = 0.190E+00 g(Force) = 0.183E+00 g(Stress)= 0.000E+00 ortho = 0.896E-02 gamma = 0.96694 trial = 0.40586 opt step = 0.66146 (harmonic = 0.66146) maximal distance =0.03682168 next E = -1370.840428 (d E = -0.06350) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.4862220E-02 (-0.7510875E+00) number of electron 1119.9999927 magnetization augmentation part 70.0331922 magnetization free energy = -0.134898252221E+04 energy without entropy= -0.134898252221E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1560221E-01 (-0.1792493E-01) number of electron 1119.9999927 magnetization augmentation part 70.0275869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9839 0.9839 free energy = -0.134899812442E+04 energy without entropy= -0.134899812442E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1047654E-02 (-0.4489637E-03) number of electron 1119.9999927 magnetization augmentation part 70.0325636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4512 1.0405 1.8618 free energy = -0.134899707676E+04 energy without entropy= -0.134899707676E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3043757E-03 (-0.2817571E-03) number of electron 1119.9999927 magnetization augmentation part 70.0354545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3982 2.2521 0.9712 0.9712 free energy = -0.134899677239E+04 energy without entropy= -0.134899677239E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2378668E-04 (-0.6550356E-04) number of electron 1119.9999927 magnetization augmentation part 70.0354545 magnetization free energy = -0.134899674860E+04 energy without entropy= -0.134899674860E+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 -39.6337 2 -39.6337 3 -38.1099 4 -38.1099 5 -39.2495 6 -39.2495 7 -37.6980 8 -37.6980 9 -38.0908 10 -38.0908 11 -36.9146 12 -36.9146 13 -36.7176 14 -36.7176 15 -38.5730 16 -38.5730 17 -41.9700 18 -43.9932 19 -43.6076 20 -41.7857 21 -42.4545 22 -42.4545 23 -40.9866 24 -40.9866 25 -42.3728 26 -42.3728 27 -41.0425 28 -41.0425 29 -40.6706 30 -40.6706 31 -42.8211 32 -42.8211 33 -98.1989 34 -98.1989 35 -97.3747 36 -97.3747 37 -96.0546 38 -96.0546 39 -99.2131 40 -99.2131 41 -98.5283 42 -98.5283 43 -96.0523 44 -96.0523 45 -96.8572 46 -96.8572 47 -98.1323 48 -98.1323 49 -97.2162 50 -97.2162 51 -96.3589 52 -96.3589 53 -96.5773 54 -96.5773 55 -95.8842 56 -95.8842 57 -96.0752 58 -96.0752 59 -95.7240 60 -95.7240 61 -94.1655 62 -94.1655 63 -97.1743 64 -97.1743 65 -78.0066 66 -78.0066 67 -75.8415 68 -75.8415 69 -76.3944 70 -76.3944 71 -77.8336 72 -77.8336 73 -77.8189 74 -77.8189 75 -76.8235 76 -76.8235 77 -75.8912 78 -75.8912 79 -78.6347 80 -78.6347 81 -77.6847 82 -77.6847 83 -76.8927 84 -76.8927 85 -75.7406 86 -75.7406 87 -78.7516 88 -78.7516 89 -77.6642 90 -77.6642 91 -77.1797 92 -77.1797 93 -75.1650 94 -75.1650 95 -79.0762 96 -79.0762 97 -78.4827 98 -78.4827 99 -75.4126 100 -75.4126 101 -76.6522 102 -76.6522 103 -77.6624 104 -77.6624 105 -78.1249 106 -78.1249 107 -75.9909 108 -75.9909 109 -76.5040 110 -76.5040 111 -77.8653 112 -77.8653 113 -77.8223 114 -77.8223 115 -76.9422 116 -76.9422 117 -75.8142 118 -75.8142 119 -78.7821 120 -78.7821 121 -77.9420 122 -77.9420 123 -75.4618 124 -75.4618 125 -76.2090 126 -76.2090 127 -77.4411 128 -77.4411 129 -79.7416 130 -79.7416 131 -77.9467 132 -77.9467 133 -79.5105 134 -79.5105 135 -77.7560 136 -77.7560 137 -78.8308 138 -78.8308 139 -76.9415 140 -76.9415 141 -77.4621 142 -77.4621 143 -77.9045 144 -77.9045 145 -77.5479 146 -77.5479 147 -77.8154 148 -77.8154 149 -75.8392 150 -75.8392 151 -79.3935 152 -79.3935 153 -78.9419 154 -78.9419 155 -76.9330 156 -76.9330 157 -77.7296 158 -77.7296 159 -78.5455 160 -78.5455 161 -78.7343 162 -78.7343 163 -77.2182 164 -77.2182 165 -77.2675 166 -77.2675 167 -78.1554 168 -78.1554 169 -78.8670 170 -78.8670 171 -77.6330 172 -77.6330 173 -42.8095 174 -42.8095 175 -41.5793 176 -41.5793 177 -43.3193 178 -43.3193 179 -41.1645 180 -41.1645 181 -42.3032 182 -42.3032 183 -40.7821 184 -40.7821 185 -43.1136 186 -43.1136 187 -41.1172 188 -41.1172 189 -42.3561 190 -42.3561 191 -39.3314 192 -39.3314 193 -40.7798 194 -40.7798 195 -41.0361 196 -41.0361 197 -41.9996 198 -41.9996 199 -41.1636 200 -41.1636 201 -41.0802 202 -41.0802 203 -41.0839 204 -41.0839 205 -40.9422 206 -40.9422 207 -41.1660 208 -41.1660 209 -39.1329 210 -39.1329 211 -42.8745 212 -42.8745 213 -40.9455 214 -40.9455 215 -41.2828 216 -41.2828 217 -39.2169 218 -39.2169 219 -42.8980 220 -42.8980 221 -42.5966 222 -42.5966 223 -41.0402 224 -41.0402 225 -41.2892 226 -41.2892 227 -42.2411 228 -42.2411 229 -42.3554 230 -42.3554 231 -39.7852 232 -39.7852 233 -41.2817 234 -41.2817 235 -41.8994 236 -41.8994 237 -42.2659 238 -42.2659 239 -41.4121 240 -41.4121 241 -40.9523 242 -40.9523 243 -41.4376 244 -41.4376 245 -42.1741 246 -42.1741 247 -39.9757 248 -39.9757 249 -40.5470 250 -40.5470 251 -41.5921 252 -41.5921 253 -42.3435 254 -42.3435 255 -41.2484 256 -41.2484 257 -42.3839 258 -42.3839 259 -40.9023 260 -40.9023 E-fermi : -1.3637 XC(G=0): -5.0764 alpha+bet : -4.2727 Fermi energy: -1.3637249968 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3527 2.00000 2 -32.3527 2.00000 3 -31.9851 2.00000 4 -31.9851 2.00000 5 -31.3025 2.00000 6 -31.3025 2.00000 7 -30.8261 2.00000 8 -30.8261 2.00000 9 -30.8238 2.00000 10 -30.8238 2.00000 11 -30.4302 2.00000 12 -30.4302 2.00000 13 -29.6527 2.00000 14 -29.6527 2.00000 15 -29.4471 2.00000 16 -29.4470 2.00000 17 -27.7149 2.00000 18 -27.6609 2.00000 19 -26.9770 2.00000 20 -26.9384 2.00000 21 -26.6276 2.00000 22 -26.5657 2.00000 23 -26.5300 2.00000 24 -26.4562 2.00000 25 -25.8309 2.00000 26 -25.7617 2.00000 27 -25.2876 2.00000 28 -25.2243 2.00000 29 -24.4578 2.00000 30 -24.4546 2.00000 31 -24.4141 2.00000 32 -24.4021 2.00000 33 -24.3122 2.00000 34 -24.2867 2.00000 35 -24.2728 2.00000 36 -24.2475 2.00000 37 -24.0152 2.00000 38 -24.0001 2.00000 39 -23.6526 2.00000 40 -23.6124 2.00000 41 -23.5679 2.00000 42 -23.5639 2.00000 43 -23.4846 2.00000 44 -23.4607 2.00000 45 -23.4335 2.00000 46 -23.4267 2.00000 47 -23.3927 2.00000 48 -23.3702 2.00000 49 -23.3676 2.00000 50 -23.3667 2.00000 51 -23.3458 2.00000 52 -23.3375 2.00000 53 -23.2057 2.00000 54 -23.1744 2.00000 55 -22.8633 2.00000 56 -22.8625 2.00000 57 -22.8407 2.00000 58 -22.8007 2.00000 59 -22.7843 2.00000 60 -22.7783 2.00000 61 -22.7339 2.00000 62 -22.7211 2.00000 63 -22.6692 2.00000 64 -22.6588 2.00000 65 -22.6570 2.00000 66 -22.6318 2.00000 67 -22.5046 2.00000 68 -22.5007 2.00000 69 -22.4666 2.00000 70 -22.4340 2.00000 71 -22.4217 2.00000 72 -22.3983 2.00000 73 -22.3978 2.00000 74 -22.3724 2.00000 75 -22.3594 2.00000 76 -22.3280 2.00000 77 -22.3271 2.00000 78 -22.3064 2.00000 79 -22.3040 2.00000 80 -22.2994 2.00000 81 -22.2834 2.00000 82 -22.2579 2.00000 83 -22.2307 2.00000 84 -22.1778 2.00000 85 -22.1726 2.00000 86 -22.1481 2.00000 87 -22.1115 2.00000 88 -22.1108 2.00000 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16.70103 0.030404 -0.025303 -0.102655 3.83304 19.06615 16.70103 -0.030404 0.025303 -0.102655 2.77739 9.17825 20.44918 -0.156877 -0.069325 -0.054001 8.93356 10.58864 20.44918 0.156877 0.069325 -0.054001 9.01142 10.47868 8.52983 0.052755 0.036516 -0.018941 2.69953 9.28822 8.52983 -0.052755 -0.036516 -0.018941 8.46170 19.29545 8.69577 -0.087867 -0.166940 0.008736 3.24925 0.47145 8.69577 0.087867 0.166940 0.008736 3.06779 0.65176 20.38181 -0.139970 0.007684 0.039070 8.64316 19.11514 20.38181 0.139970 -0.007684 0.039070 7.47258 9.33582 16.75790 -0.092106 -0.026612 -0.103587 4.23837 10.43108 16.75790 0.092106 0.026612 -0.103587 4.30116 10.58157 12.18833 0.023500 -0.135233 0.045834 7.40979 9.18533 12.18833 -0.023500 0.135233 0.045834 5.03391 15.90091 9.46576 0.078276 -0.032506 0.067847 6.67705 3.86599 9.46576 -0.078276 0.032506 0.067847 6.67818 3.75721 19.73487 -0.077106 -0.007009 -0.164890 5.03277 16.00969 19.73487 0.077106 0.007009 -0.164890 3.95604 5.95752 17.54954 0.068145 0.027333 0.004643 7.75491 13.80938 17.54954 -0.068145 -0.027333 0.004643 7.84003 13.73724 11.54510 -0.022245 -0.003172 -0.150212 3.87092 6.02966 11.54510 0.022245 0.003172 -0.150212 8.54050 6.92835 6.55135 -0.020764 -0.040982 -0.016541 3.17045 12.83855 6.55135 0.020764 0.040982 -0.016541 9.86805 16.75027 14.39334 0.033549 0.001617 -0.045755 1.84290 3.01662 14.39334 -0.033549 -0.001617 -0.045755 3.88096 18.01913 6.18878 0.031772 0.055038 0.046658 7.83000 1.74777 6.18878 -0.031772 -0.055038 0.046658 3.16308 8.19580 14.39780 -0.026669 -0.079310 -0.011155 8.54787 11.57110 14.39780 0.026669 0.079310 -0.011155 4.58570 19.36781 6.57413 -0.005125 -0.024032 -0.018549 7.12525 0.39909 6.57413 0.005125 0.024032 -0.018549 3.44118 9.31558 15.45239 0.035302 0.044739 -0.149574 8.26977 10.45132 15.45239 -0.035302 -0.044739 -0.149574 7.91822 8.37299 6.18702 -0.009471 -0.033523 0.067359 3.79273 11.39391 6.18702 0.009471 0.033523 0.067359 9.21034 18.25317 14.38714 -0.045402 -0.094590 0.073139 2.50061 1.51372 14.38714 0.045402 0.094590 0.073139 8.33166 9.74368 6.79963 -0.079135 -0.041461 -0.031348 3.37929 10.02322 6.79963 0.079135 0.041461 -0.031348 9.35455 19.44581 15.38744 0.103617 0.079110 -0.123990 2.35641 0.32109 15.38744 -0.103617 -0.079110 -0.123990 8.70006 14.74136 8.92127 -0.018305 0.021892 0.022137 3.01089 5.02554 8.92127 0.018305 -0.021892 0.022137 3.24842 4.99147 20.23782 -0.030838 0.026335 0.043692 8.46253 14.77543 20.23782 0.030838 -0.026335 0.043692 7.60582 4.86074 16.86531 -0.015855 -0.015469 0.029865 4.10514 14.90616 16.86531 0.015855 0.015469 0.029865 4.33703 14.74598 12.03489 -0.016254 0.049781 -0.004580 7.37392 5.02092 12.03489 0.016254 -0.049781 -0.004580 7.96696 16.07726 8.49605 -0.021055 -0.089636 0.062696 3.74399 3.68964 8.49605 0.021055 0.089636 0.062696 4.20508 3.79236 20.69396 0.045215 0.050983 0.017472 7.50587 15.97454 20.69396 -0.045215 -0.050983 0.017472 6.72217 6.11408 16.45837 0.017382 -0.046750 0.048173 4.98879 13.65281 16.45837 -0.017382 0.046750 0.048173 5.14937 13.50666 12.59731 -0.013829 0.059894 -0.105712 6.56158 6.26023 12.59731 0.013829 -0.059894 -0.105712 3.45204 18.15187 12.37530 -0.033524 0.012590 0.119648 8.25891 1.61503 12.37530 0.033524 -0.012590 0.119648 8.66163 1.29648 16.68544 0.004777 0.017215 0.112144 3.04932 18.47042 16.68544 -0.004777 -0.017215 0.112144 2.32262 8.29548 20.50891 -0.057218 0.003406 -0.018702 9.38833 11.47141 20.50891 0.057218 -0.003406 -0.018702 9.84958 10.97773 8.64556 -0.039636 -0.018809 0.051381 1.86138 8.78916 8.64556 0.039636 0.018809 0.051381 4.01218 19.45170 13.13898 0.086870 -0.007695 -0.123243 7.69877 0.31520 13.13898 -0.086870 0.007695 -0.123243 7.12453 1.26826 16.39646 0.039069 -0.003058 0.065757 4.58642 18.49864 16.39646 -0.039069 0.003058 0.065757 3.63222 8.99882 20.91827 0.177803 0.018875 0.040210 8.07873 10.76808 20.91827 -0.177803 -0.018875 0.040210 8.36397 11.16849 8.24826 0.081089 0.030807 0.045452 3.34698 8.59841 8.24826 -0.081089 -0.030807 0.045452 7.56689 18.90395 8.80152 0.172738 0.053079 0.033051 4.14406 0.86294 8.80152 -0.172738 -0.053079 0.033051 3.81084 1.27195 20.33778 0.076866 0.103897 0.011798 7.90012 18.49495 20.33778 -0.076866 -0.103897 0.011798 6.58510 8.95558 16.93411 0.040021 -0.005939 0.055414 5.12585 10.81131 16.93411 -0.040021 0.005939 0.055414 5.10616 11.05195 12.46842 0.034689 0.067487 -0.021071 6.60479 8.71495 12.46842 -0.034689 -0.067487 -0.021071 8.97382 18.58946 8.23144 -0.091506 0.086233 0.044835 2.73713 1.17743 8.23144 0.091506 -0.086233 0.044835 2.26617 1.09440 20.80933 0.050725 -0.041084 -0.068457 9.44478 18.67250 20.80933 -0.050725 0.041084 -0.068457 8.02575 8.62261 16.36970 -0.052104 0.018277 0.016998 3.68520 11.14429 16.36970 0.052104 -0.018277 0.016998 3.74211 10.52629 12.99265 0.018072 -0.116918 0.037999 7.96884 9.24061 12.99265 -0.018072 0.116918 0.037999 4.76737 15.93564 8.51739 0.006125 -0.008206 -0.085820 6.94359 3.83126 8.51739 -0.006125 0.008206 -0.085820 6.92026 4.12096 20.59717 0.070680 0.032907 0.129769 4.79070 15.64594 20.59717 -0.070680 -0.032907 0.129769 3.82393 5.96109 16.57642 -0.009604 0.017660 -0.009839 7.88703 13.80580 16.57642 0.009604 -0.017660 -0.009839 7.91749 13.83665 12.53329 0.016934 0.000186 0.138108 3.79346 5.93024 12.53329 -0.016934 -0.000186 0.138108 4.78439 16.77533 9.83269 0.019011 0.039599 -0.004881 6.92657 2.99157 9.83269 -0.019011 -0.039599 -0.004881 7.21536 2.91328 19.61675 -0.004415 -0.018443 0.012834 4.49559 16.85362 19.61675 0.004415 0.018443 0.012834 3.78075 6.87965 17.84932 0.048838 0.002243 -0.015859 7.93020 12.88725 17.84932 -0.048838 -0.002243 -0.015859 8.25488 12.86118 11.35478 -0.000543 -0.043844 0.007602 3.45607 6.90572 11.35478 0.000543 0.043844 0.007602 8.28717 5.98614 6.37509 -0.052782 0.042257 -0.005916 3.42378 13.78076 6.37509 0.052782 -0.042257 -0.005916 9.36203 15.93366 14.62953 -0.036617 -0.006516 -0.024836 2.34892 3.83323 14.62953 0.036617 0.006516 -0.024836 9.49315 6.91293 6.81406 0.036442 -0.057478 0.017150 2.21780 12.85397 6.81406 -0.036442 0.057478 0.017150 10.74046 16.68078 14.87282 -0.026257 0.014138 -0.050969 0.97049 3.08612 14.87282 0.026257 -0.014138 -0.050969 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000002 -0.010276 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.8403093434 eV energy without entropy= -1370.8403093434 energy(sigma->0) = -1370.84030934 d Force = 0.9477936E-02[-0.678E-05, 0.190E-01] d Energy = 0.9412773E-02 0.652E-04 d Force =-0.8226051E+01[-0.815E+01,-0.830E+01] d Ewald =-0.8226070E+01 0.192E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1129367E-01 (-0.1698508E+01) number of electron 1119.9999918 magnetization augmentation part 70.0415446 magnetization free energy = -0.134900806605E+04 energy without entropy= -0.134900806605E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3565015E-01 (-0.3871301E-01) number of electron 1119.9999918 magnetization augmentation part 70.0396560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9653 0.9653 free energy = -0.134904371620E+04 energy without entropy= -0.134904371620E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1934994E-02 (-0.7771212E-03) number of electron 1119.9999918 magnetization augmentation part 70.0409928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4008 1.0547 1.7470 free energy = -0.134904178121E+04 energy without entropy= -0.134904178121E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.5273876E-03 (-0.5437713E-03) number of electron 1119.9999918 magnetization augmentation part 70.0418952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3457 2.0786 0.9792 0.9792 free energy = -0.134904125382E+04 energy without entropy= -0.134904125382E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1369743E-04 (-0.1083071E-03) number of electron 1119.9999918 magnetization augmentation part 70.0409184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 2.3881 1.0681 1.0681 0.8186 free energy = -0.134904124012E+04 energy without entropy= -0.134904124012E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.1710752E-05 (-0.2739437E-04) number of electron 1119.9999918 magnetization augmentation part 70.0409184 magnetization free energy = -0.134904123841E+04 energy without entropy= -0.134904123841E+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 -39.6209 2 -39.6209 3 -38.1142 4 -38.1142 5 -39.2375 6 -39.2375 7 -37.7054 8 -37.7054 9 -38.0825 10 -38.0825 11 -36.9314 12 -36.9314 13 -36.7286 14 -36.7286 15 -38.5665 16 -38.5665 17 -41.9707 18 -43.9902 19 -43.5904 20 -41.7948 21 -42.4459 22 -42.4459 23 -41.0078 24 -41.0078 25 -42.3566 26 -42.3566 27 -41.0676 28 -41.0676 29 -40.6624 30 -40.6624 31 -42.8201 32 -42.8201 33 -98.1843 34 -98.1843 35 -97.3973 36 -97.3973 37 -96.0751 38 -96.0751 39 -99.2037 40 -99.2037 41 -98.5057 42 -98.5057 43 -96.0680 44 -96.0680 45 -96.8589 46 -96.8589 47 -98.1363 48 -98.1363 49 -97.1982 50 -97.1982 51 -96.3696 52 -96.3696 53 -96.5607 54 -96.5607 55 -95.8790 56 -95.8790 57 -96.0656 58 -96.0656 59 -95.7254 60 -95.7254 61 -94.1729 62 -94.1729 63 -97.1634 64 -97.1634 65 -77.9825 66 -77.9825 67 -75.8696 68 -75.8696 69 -76.3773 70 -76.3773 71 -77.8410 72 -77.8410 73 -77.8065 74 -77.8065 75 -76.8334 76 -76.8334 77 -75.8851 78 -75.8851 79 -78.6382 80 -78.6382 81 -77.6749 82 -77.6749 83 -76.9140 84 -76.9140 85 -75.7351 86 -75.7351 87 -78.7293 88 -78.7293 89 -77.6475 90 -77.6475 91 -77.2087 92 -77.2087 93 -75.2458 94 -75.2458 95 -79.0646 96 -79.0646 97 -78.4775 98 -78.4775 99 -75.4220 100 -75.4220 101 -76.6711 102 -76.6711 103 -77.6599 104 -77.6599 105 -78.1075 106 -78.1075 107 -76.0070 108 -76.0070 109 -76.4891 110 -76.4891 111 -77.8705 112 -77.8705 113 -77.8046 114 -77.8046 115 -76.9703 116 -76.9703 117 -75.8263 118 -75.8263 119 -78.7762 120 -78.7762 121 -77.8953 122 -77.8953 123 -75.4793 124 -75.4793 125 -76.2225 126 -76.2225 127 -77.4499 128 -77.4499 129 -79.7293 130 -79.7293 131 -77.9655 132 -77.9655 133 -79.4945 134 -79.4945 135 -77.7455 136 -77.7455 137 -78.8273 138 -78.8273 139 -76.9619 140 -76.9619 141 -77.4837 142 -77.4837 143 -77.9103 144 -77.9103 145 -77.5178 146 -77.5178 147 -77.8337 148 -77.8337 149 -75.8468 150 -75.8468 151 -79.3952 152 -79.3952 153 -78.9237 154 -78.9237 155 -76.9411 156 -76.9411 157 -77.7168 158 -77.7168 159 -78.5413 160 -78.5413 161 -78.7319 162 -78.7319 163 -77.2382 164 -77.2382 165 -77.2700 166 -77.2700 167 -78.1437 168 -78.1437 169 -78.8463 170 -78.8463 171 -77.6443 172 -77.6443 173 -42.7924 174 -42.7924 175 -41.5834 176 -41.5834 177 -43.3075 178 -43.3075 179 -41.1826 180 -41.1826 181 -42.3036 182 -42.3036 183 -40.7525 184 -40.7525 185 -43.1142 186 -43.1142 187 -41.1151 188 -41.1151 189 -42.3418 190 -42.3418 191 -39.3587 192 -39.3587 193 -40.8206 194 -40.8206 195 -41.0463 196 -41.0463 197 -42.0145 198 -42.0145 199 -41.2035 200 -41.2035 201 -41.1096 202 -41.1096 203 -41.1198 204 -41.1198 205 -40.8918 206 -40.8918 207 -41.1715 208 -41.1715 209 -39.1463 210 -39.1463 211 -42.8845 212 -42.8845 213 -40.9164 214 -40.9164 215 -41.3171 216 -41.3171 217 -39.2090 218 -39.2090 219 -42.9014 220 -42.9014 221 -42.6097 222 -42.6097 223 -41.0288 224 -41.0288 225 -41.2810 226 -41.2810 227 -42.2323 228 -42.2323 229 -42.3702 230 -42.3702 231 -39.8057 232 -39.8057 233 -41.2819 234 -41.2819 235 -41.8982 236 -41.8982 237 -42.2559 238 -42.2559 239 -41.4131 240 -41.4131 241 -40.9492 242 -40.9492 243 -41.3918 244 -41.3918 245 -42.1611 246 -42.1611 247 -39.9872 248 -39.9872 249 -40.5446 250 -40.5446 251 -41.5704 252 -41.5704 253 -42.3351 254 -42.3351 255 -41.2499 256 -41.2499 257 -42.3554 258 -42.3554 259 -40.9150 260 -40.9150 E-fermi : -1.4986 XC(G=0): -5.0709 alpha+bet : -4.2727 Fermi energy: -1.4985816303 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3400 2.00000 2 -32.3400 2.00000 3 -31.9730 2.00000 4 -31.9730 2.00000 5 -31.2957 2.00000 6 -31.2957 2.00000 7 -30.8304 2.00000 8 -30.8304 2.00000 9 -30.8154 2.00000 10 -30.8154 2.00000 11 -30.4373 2.00000 12 -30.4373 2.00000 13 -29.6693 2.00000 14 -29.6693 2.00000 15 -29.4581 2.00000 16 -29.4581 2.00000 17 -27.7145 2.00000 18 -27.6611 2.00000 19 -26.9568 2.00000 20 -26.9175 2.00000 21 -26.6129 2.00000 22 -26.5510 2.00000 23 -26.5346 2.00000 24 -26.4606 2.00000 25 -25.8590 2.00000 26 -25.7897 2.00000 27 -25.2859 2.00000 28 -25.2227 2.00000 29 -24.4863 2.00000 30 -24.4769 2.00000 31 -24.4458 2.00000 32 -24.4212 2.00000 33 -24.2967 2.00000 34 -24.2714 2.00000 35 -24.2713 2.00000 36 -24.2459 2.00000 37 -24.0158 2.00000 38 -23.9987 2.00000 39 -23.6548 2.00000 40 -23.6111 2.00000 41 -23.5674 2.00000 42 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-0.014980 -0.041539 3.83187 19.06758 16.69686 -0.069276 0.014980 -0.041539 2.77689 9.17710 20.44868 -0.024794 -0.049030 0.013179 8.93407 10.58980 20.44868 0.024794 0.049030 0.013179 9.01546 10.47799 8.52701 0.005429 0.031514 -0.011987 2.69550 9.28890 8.52701 -0.005429 -0.031514 -0.011987 8.45781 19.29504 8.69792 -0.027851 -0.044523 0.046386 3.25314 0.47185 8.69792 0.027851 0.044523 0.046386 3.06635 0.65602 20.38493 -0.044573 0.023204 -0.020789 8.64460 19.11087 20.38493 0.044573 -0.023204 -0.020789 7.47021 9.33281 16.75702 -0.061334 0.005583 -0.102070 4.24074 10.43408 16.75702 0.061334 -0.005583 -0.102070 4.30216 10.57335 12.19133 0.069719 -0.115953 0.023788 7.40880 9.19355 12.19133 -0.069719 0.115953 0.023788 5.03943 15.90130 9.46639 0.061059 -0.007782 0.042404 6.67152 3.86560 9.46639 -0.061059 0.007782 0.042404 6.67599 3.75500 19.73768 -0.048043 0.005191 -0.112439 5.03496 16.01190 19.73768 0.048043 -0.005191 -0.112439 3.95897 5.95771 17.54983 0.071173 0.026497 -0.024580 7.75198 13.80918 17.54983 -0.071173 -0.026497 -0.024580 7.84108 13.73586 11.54135 -0.005600 -0.027139 0.008228 3.86987 6.03103 11.54135 0.005600 0.027139 0.008228 8.53509 6.92527 6.55667 0.030591 0.004172 -0.000910 3.17586 12.84162 6.55667 -0.030591 -0.004172 -0.000910 9.86552 16.75381 14.39005 -0.004321 -0.018789 -0.049676 1.84544 3.01309 14.39005 0.004321 0.018789 -0.049676 3.88497 18.01862 6.18761 0.029031 0.063386 0.053889 7.82599 1.74828 6.18761 -0.029031 -0.063386 0.053889 3.16907 8.19710 14.39434 -0.036208 -0.027615 0.001637 8.54188 11.56980 14.39434 0.036208 0.027615 0.001637 4.59004 19.36840 6.57205 -0.017080 -0.029727 -0.017813 7.12091 0.39850 6.57205 0.017080 0.029727 -0.017813 3.43741 9.31832 15.45107 0.061641 0.039179 -0.128417 8.27354 10.44858 15.45107 -0.061641 -0.039179 -0.128417 7.91929 8.37487 6.19035 0.003374 -0.084222 0.056913 3.79166 11.39203 6.19035 -0.003374 0.084222 0.056913 9.20736 18.25016 14.39547 -0.033784 -0.052909 0.057117 2.50359 1.51674 14.39547 0.033784 0.052909 0.057117 8.33294 9.74320 6.80226 -0.020682 -0.007126 0.012116 3.37801 10.02369 6.80226 0.020682 0.007126 0.012116 9.35442 19.45327 15.38405 0.126099 0.075125 -0.119029 2.35653 0.31363 15.38405 -0.126099 -0.075125 -0.119029 8.70279 14.73652 8.92180 -0.040459 0.054553 0.024963 3.00816 5.03037 8.92180 0.040459 -0.054553 0.024963 3.24962 4.99021 20.23720 -0.041166 0.038403 0.061644 8.46133 14.77669 20.23720 0.041166 -0.038403 0.061644 7.60453 4.85537 16.86905 0.036891 -0.049795 0.003271 4.10643 14.91153 16.86905 -0.036891 0.049795 0.003271 4.33842 14.74449 12.03654 -0.038109 0.074443 0.003333 7.37253 5.02240 12.03654 0.038109 -0.074443 0.003333 7.96799 16.07293 8.49801 -0.012986 -0.042910 0.013714 3.74296 3.69396 8.49801 0.012986 0.042910 0.013714 4.21398 3.79751 20.69385 0.065449 0.012653 0.095618 7.49697 15.96938 20.69385 -0.065449 -0.012653 0.095618 6.72541 6.10779 16.45816 0.005688 0.001315 0.002129 4.98554 13.65910 16.45816 -0.005688 -0.001315 0.002129 5.15388 13.50804 12.59522 -0.010345 0.018645 -0.040492 6.55707 6.25886 12.59522 0.010345 -0.018645 -0.040492 3.45823 18.15516 12.39022 -0.029275 0.111594 0.090102 8.25272 1.61174 12.39022 0.029275 -0.111594 0.090102 8.66514 1.29366 16.69311 -0.024804 -0.000738 0.090658 3.04581 18.47324 16.69311 0.024804 0.000738 0.090658 2.32351 8.29469 20.51062 -0.074858 -0.026959 -0.022948 9.38744 11.47221 20.51062 0.074858 0.026959 -0.022948 9.85570 10.97058 8.64883 -0.010034 0.000624 0.047863 1.85525 8.79632 8.64883 0.010034 -0.000624 0.047863 3.99370 19.46839 13.14777 0.129476 0.008475 -0.102303 7.71725 0.29851 13.14777 -0.129476 -0.008475 -0.102303 7.12791 1.27239 16.40034 0.035720 0.012200 0.045920 4.58305 18.49451 16.40034 -0.035720 -0.012200 0.045920 3.63531 8.99826 20.91729 0.059596 0.042073 -0.010047 8.07565 10.76864 20.91729 -0.059596 -0.042073 -0.010047 8.37327 11.17323 8.24759 0.087155 0.029291 0.044859 3.33768 8.59367 8.24759 -0.087155 -0.029291 0.044859 7.56479 18.90724 8.80681 0.068058 -0.007333 0.038731 4.14616 0.85966 8.80681 -0.068058 0.007333 0.038731 3.80915 1.27908 20.33871 0.007888 0.051575 0.017408 7.90181 18.48782 20.33871 -0.007888 -0.051575 0.017408 6.58140 8.95863 16.93777 0.029623 -0.029880 0.051937 5.12956 10.80827 16.93777 -0.029623 0.029880 0.051937 5.10415 11.05385 12.46483 0.008266 0.052541 -0.025610 6.60680 8.71305 12.46483 -0.008266 -0.052541 -0.025610 8.96659 18.59341 8.22874 -0.055903 0.009051 0.012549 2.74437 1.17349 8.22874 0.055903 -0.009051 0.012549 2.26421 1.09771 20.80986 0.025101 -0.023182 -0.049983 9.44674 18.66919 20.80986 -0.025101 0.023182 -0.049983 8.01907 8.61774 16.36646 -0.073621 0.016236 0.029658 3.69188 11.14916 16.36646 0.073621 -0.016236 0.029658 3.75047 10.51164 12.99962 0.000729 -0.126498 0.062635 7.96049 9.25526 12.99962 -0.000729 0.126498 0.062635 4.77026 15.93607 8.51825 0.010247 -0.004004 -0.061284 6.94069 3.83083 8.51825 -0.010247 0.004004 -0.061284 6.92374 4.12074 20.59939 0.049676 0.003548 0.054888 4.78722 15.64616 20.59939 -0.049676 -0.003548 0.054888 3.82614 5.96301 16.57619 -0.005853 0.014923 0.017011 7.88482 13.80389 16.57619 0.005853 -0.014923 0.017011 7.91872 13.83689 12.53341 0.000095 -0.005983 -0.008631 3.79223 5.93001 12.53341 -0.000095 0.005983 -0.008631 4.79173 16.77621 9.83505 0.023010 0.016475 -0.019394 6.91922 2.99069 9.83505 -0.023010 -0.016475 -0.019394 7.21489 2.91170 19.61732 -0.012161 -0.009236 0.018965 4.49606 16.85520 19.61732 0.012161 0.009236 0.018965 3.79125 6.88126 17.84983 0.047826 0.010070 -0.010376 7.91970 12.88563 17.84983 -0.047826 -0.010070 -0.010376 8.25498 12.85715 11.35607 -0.013830 -0.016022 -0.001292 3.45597 6.90975 11.35607 0.013830 0.016022 -0.001292 8.28166 5.98540 6.37483 -0.064625 -0.005743 -0.014015 3.42930 13.78150 6.37483 0.064625 0.005743 -0.014015 9.35732 15.93820 14.62769 -0.014291 0.011806 -0.029186 2.35363 3.82870 14.62769 0.014291 -0.011806 -0.029186 9.49245 6.90871 6.80508 -0.002001 -0.054723 0.019672 2.21850 12.85819 6.80508 0.002001 0.054723 0.019672 10.73900 16.68209 14.86591 -0.005748 0.014204 -0.030656 0.97195 3.08480 14.86591 0.005748 -0.014204 -0.030656 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000001 -0.064523 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.8854619346 eV energy without entropy= -1370.8854619346 energy(sigma->0) = -1370.88546193 d Force = 0.4517060E-01[ 0.305E-01, 0.599E-01] d Energy = 0.4515259E-01 0.180E-04 d Force =-0.2676439E+01[-0.253E+01,-0.282E+01] d Ewald =-0.2676407E+01-0.311E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.045153 1 .order -0.045171 -0.059868 -0.030473 (g-gl).g = 0.214E+00 g.g = 0.197E+00 gl.gl = 0.183E+00 g(Force) = 0.197E+00 g(Stress)= 0.000E+00 ortho =-0.265E-04 gamma = 1.16804 trial = 0.30377 opt step = 0.61870 (harmonic = 0.61870) maximal distance =0.03763584 next E = -1370.901276 (d E = -0.06097) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.2063747E-01 (-0.1826503E+01) number of electron 1119.9999907 magnetization augmentation part 70.0476947 magnetization free energy = -0.134902060265E+04 energy without entropy= -0.134902060265E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3818892E-01 (-0.4157452E-01) number of electron 1119.9999907 magnetization augmentation part 70.0461808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9689 0.9689 free energy = -0.134905879157E+04 energy without entropy= -0.134905879157E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2144486E-02 (-0.8405389E-03) number of electron 1119.9999907 magnetization augmentation part 70.0474989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 1.0554 1.7518 free energy = -0.134905664709E+04 energy without entropy= -0.134905664709E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.6444012E-03 (-0.5729121E-03) number of electron 1119.9999907 magnetization augmentation part 70.0482701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3506 2.0979 0.9770 0.9770 free energy = -0.134905600269E+04 energy without entropy= -0.134905600269E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1470774E-04 (-0.1155062E-03) number of electron 1119.9999907 magnetization augmentation part 70.0472988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3376 2.3970 1.0677 1.0677 0.8181 free energy = -0.134905598798E+04 energy without entropy= -0.134905598798E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.1907669E-05 (-0.2927880E-04) number of electron 1119.9999907 magnetization augmentation part 70.0472988 magnetization free energy = -0.134905598607E+04 energy without entropy= -0.134905598607E+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 -39.6064 2 -39.6064 3 -38.1173 4 -38.1173 5 -39.2240 6 -39.2240 7 -37.7128 8 -37.7128 9 -38.0739 10 -38.0739 11 -36.9483 12 -36.9483 13 -36.7396 14 -36.7396 15 -38.5581 16 -38.5581 17 -41.9695 18 -43.9864 19 -43.5738 20 -41.8033 21 -42.4358 22 -42.4358 23 -41.0285 24 -41.0285 25 -42.3404 26 -42.3404 27 -41.0906 28 -41.0906 29 -40.6522 30 -40.6522 31 -42.8178 32 -42.8178 33 -98.1690 34 -98.1690 35 -97.4172 36 -97.4172 37 -96.0974 38 -96.0974 39 -99.1916 40 -99.1916 41 -98.4815 42 -98.4815 43 -96.0817 44 -96.0817 45 -96.8580 46 -96.8580 47 -98.1401 48 -98.1401 49 -97.1785 50 -97.1785 51 -96.3796 52 -96.3796 53 -96.5428 54 -96.5428 55 -95.8719 56 -95.8719 57 -96.0545 58 -96.0545 59 -95.7251 60 -95.7251 61 -94.1808 62 -94.1808 63 -97.1513 64 -97.1513 65 -77.9578 66 -77.9578 67 -75.8962 68 -75.8962 69 -76.3600 70 -76.3600 71 -77.8477 72 -77.8477 73 -77.7954 74 -77.7954 75 -76.8425 76 -76.8425 77 -75.8792 78 -75.8792 79 -78.6410 80 -78.6410 81 -77.6628 82 -77.6628 83 -76.9320 84 -76.9320 85 -75.7288 86 -75.7288 87 -78.7056 88 -78.7056 89 -77.6296 90 -77.6296 91 -77.2349 92 -77.2349 93 -75.3325 94 -75.3325 95 -79.0501 96 -79.0501 97 -78.4717 98 -78.4717 99 -75.4312 100 -75.4312 101 -76.6884 102 -76.6884 103 -77.6576 104 -77.6576 105 -78.0873 106 -78.0873 107 -76.0207 108 -76.0207 109 -76.4694 110 -76.4694 111 -77.8731 112 -77.8731 113 -77.7855 114 -77.7855 115 -76.9978 116 -76.9978 117 -75.8405 118 -75.8405 119 -78.7681 120 -78.7681 121 -77.8477 122 -77.8477 123 -75.4966 124 -75.4966 125 -76.2356 126 -76.2356 127 -77.4596 128 -77.4596 129 -79.7170 130 -79.7170 131 -77.9822 132 -77.9822 133 -79.4778 134 -79.4778 135 -77.7304 136 -77.7304 137 -78.8225 138 -78.8225 139 -76.9833 140 -76.9833 141 -77.5049 142 -77.5049 143 -77.9153 144 -77.9153 145 -77.4839 146 -77.4839 147 -77.8505 148 -77.8505 149 -75.8559 150 -75.8559 151 -79.3945 152 -79.3945 153 -78.9045 154 -78.9045 155 -76.9494 156 -76.9494 157 -77.7025 158 -77.7025 159 -78.5346 160 -78.5346 161 -78.7280 162 -78.7280 163 -77.2586 164 -77.2586 165 -77.2716 166 -77.2716 167 -78.1310 168 -78.1310 169 -78.8231 170 -78.8231 171 -77.6530 172 -77.6530 173 -42.7749 174 -42.7749 175 -41.5857 176 -41.5857 177 -43.2952 178 -43.2952 179 -41.1985 180 -41.1985 181 -42.3032 182 -42.3032 183 -40.7175 184 -40.7175 185 -43.1141 186 -43.1141 187 -41.1095 188 -41.1095 189 -42.3256 190 -42.3256 191 -39.3868 192 -39.3868 193 -40.8606 194 -40.8606 195 -41.0556 196 -41.0556 197 -42.0291 198 -42.0291 199 -41.2431 200 -41.2431 201 -41.1380 202 -41.1380 203 -41.1557 204 -41.1557 205 -40.8370 206 -40.8370 207 -41.1725 208 -41.1725 209 -39.1621 210 -39.1621 211 -42.8923 212 -42.8923 213 -40.8831 214 -40.8831 215 -41.3481 216 -41.3481 217 -39.2031 218 -39.2031 219 -42.9021 220 -42.9021 221 -42.6239 222 -42.6239 223 -41.0150 224 -41.0150 225 -41.2685 226 -41.2685 227 -42.2188 228 -42.2188 229 -42.3858 230 -42.3858 231 -39.8253 232 -39.8253 233 -41.2778 234 -41.2778 235 -41.8932 236 -41.8932 237 -42.2443 238 -42.2443 239 -41.4122 240 -41.4122 241 -40.9443 242 -40.9443 243 -41.3446 244 -41.3446 245 -42.1468 246 -42.1468 247 -39.9975 248 -39.9975 249 -40.5398 250 -40.5398 251 -41.5470 252 -41.5470 253 -42.3249 254 -42.3249 255 -41.2499 256 -41.2499 257 -42.3219 258 -42.3219 259 -40.9266 260 -40.9266 E-fermi : -1.5069 XC(G=0): -5.0697 alpha+bet : -4.2727 Fermi energy: -1.5069365624 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3257 2.00000 2 -32.3257 2.00000 3 -31.9594 2.00000 4 -31.9594 2.00000 5 -31.2871 2.00000 6 -31.2871 2.00000 7 -30.8335 2.00000 8 -30.8335 2.00000 9 -30.8066 2.00000 10 -30.8066 2.00000 11 -30.4445 2.00000 12 -30.4445 2.00000 13 -29.6859 2.00000 14 -29.6859 2.00000 15 -29.4690 2.00000 16 -29.4690 2.00000 17 -27.7124 2.00000 18 -27.6596 2.00000 19 -26.9360 2.00000 20 -26.8959 2.00000 21 -26.5974 2.00000 22 -26.5389 2.00000 23 -26.5356 2.00000 24 -26.4647 2.00000 25 -25.8851 2.00000 26 -25.8157 2.00000 27 -25.2824 2.00000 28 -25.2193 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14.03134 11.75425 0.059528 -0.035304 -0.089332 6.71432 5.73556 11.75425 -0.059528 0.035304 -0.089332 3.62970 19.13539 12.29592 -0.126718 -0.218497 0.035753 8.08125 0.63150 12.29592 0.126718 0.218497 0.035753 7.88029 0.69783 16.69254 0.113655 -0.005465 0.012510 3.83066 19.06907 16.69254 -0.113655 0.005465 0.012510 2.77636 9.17590 20.44816 0.117581 -0.029697 0.085018 8.93459 10.59100 20.44816 -0.117581 0.029697 0.085018 9.01964 10.47728 8.52408 -0.026465 0.007306 0.005666 2.69131 9.28962 8.52408 0.026465 -0.007306 0.005666 8.45378 19.29462 8.70016 0.040633 0.099365 0.083137 3.25717 0.47227 8.70016 -0.040633 -0.099365 0.083137 3.06486 0.66045 20.38816 0.056489 0.042715 -0.069228 8.64610 19.10645 20.38816 -0.056489 -0.042715 -0.069228 7.46775 9.32970 16.75610 -0.042731 0.035888 -0.083221 4.24320 10.43720 16.75610 0.042731 -0.035888 -0.083221 4.30318 10.56484 12.19445 0.108421 -0.082492 0.003608 7.40777 9.20206 12.19445 -0.108421 0.082492 0.003608 5.04516 15.90170 9.46703 0.022797 0.024916 0.010142 6.66579 3.86519 9.46703 -0.022797 -0.024916 0.010142 6.67372 3.75270 19.74059 -0.012811 0.006553 -0.034017 5.03723 16.01419 19.74059 0.012811 -0.006553 -0.034017 3.96202 5.95792 17.55014 0.075362 0.023738 -0.053216 7.74894 13.80898 17.55014 -0.075362 -0.023738 -0.053216 7.84218 13.73444 11.53746 0.020040 -0.044758 0.178245 3.86877 6.03246 11.53746 -0.020040 0.044758 0.178245 8.52948 6.92209 6.56219 0.096804 0.052859 0.007740 3.18147 12.84481 6.56219 -0.096804 -0.052859 0.007740 9.86288 16.75747 14.38663 -0.038381 -0.052334 -0.037009 1.84807 3.00943 14.38663 0.038381 0.052334 -0.037009 3.88912 18.01809 6.18640 0.025899 0.072583 0.061005 7.82183 1.74881 6.18640 -0.025899 -0.072583 0.061005 3.17528 8.19845 14.39074 -0.046255 0.025636 0.014650 8.53567 11.56844 14.39074 0.046255 -0.025636 0.014650 4.59454 19.36902 6.56990 -0.031347 -0.036334 -0.017954 7.11641 0.39788 6.56990 0.031347 0.036334 -0.017954 3.43350 9.32116 15.44971 0.088375 0.033332 -0.107916 8.27745 10.44573 15.44971 -0.088375 -0.033332 -0.107916 7.92041 8.37682 6.19381 0.016028 -0.136180 0.046042 3.79054 11.39008 6.19381 -0.016028 0.136180 0.046042 9.20427 18.24703 14.40410 -0.022726 -0.001541 0.039183 2.50668 1.51986 14.40410 0.022726 0.001541 0.039183 8.33427 9.74271 6.80500 0.038126 0.027966 0.056446 3.37668 10.02419 6.80500 -0.038126 -0.027966 0.056446 9.35429 19.46101 15.38053 0.148014 0.070793 -0.115521 2.35666 0.30589 15.38053 -0.148014 -0.070793 -0.115521 8.70562 14.73151 8.92235 -0.062753 0.087566 0.026683 3.00533 5.03538 8.92235 0.062753 -0.087566 0.026683 3.25086 4.98890 20.23657 -0.050640 0.049982 0.079451 8.46009 14.77800 20.23657 0.050640 -0.049982 0.079451 7.60319 4.84980 16.87294 0.091021 -0.085564 -0.024466 4.10776 14.91710 16.87294 -0.091021 0.085564 -0.024466 4.33987 14.74295 12.03825 -0.060334 0.099510 0.011337 7.37108 5.02395 12.03825 0.060334 -0.099510 0.011337 7.96906 16.06845 8.50005 -0.005095 0.005536 -0.038398 3.74189 3.69844 8.50005 0.005095 -0.005536 -0.038398 4.22321 3.80286 20.69373 0.085573 -0.024458 0.173077 7.48774 15.96404 20.69373 -0.085573 0.024458 0.173077 6.72878 6.10127 16.45794 -0.007300 0.050853 -0.045870 4.98218 13.66562 16.45794 0.007300 -0.050853 -0.045870 5.15855 13.50946 12.59306 -0.005680 -0.025111 0.028140 6.55240 6.25743 12.59306 0.005680 0.025111 0.028140 3.46465 18.15856 12.40569 -0.025938 0.220149 0.058007 8.24630 1.60833 12.40569 0.025938 -0.220149 0.058007 8.66878 1.29074 16.70106 -0.061048 -0.023815 0.066503 3.04218 18.47616 16.70106 0.061048 0.023815 0.066503 2.32444 8.29386 20.51240 -0.093291 -0.058721 -0.028027 9.38652 11.47304 20.51240 0.093291 0.058721 -0.028027 9.86205 10.96316 8.65222 0.017747 0.018895 0.043447 1.84890 8.80374 8.65222 -0.017747 -0.018895 0.043447 3.97454 19.48569 13.15689 0.170209 0.019846 -0.089809 7.73641 0.28120 13.15689 -0.170209 -0.019846 -0.089809 7.13140 1.27667 16.40436 0.033692 0.025789 0.026927 4.57955 18.49023 16.40436 -0.033692 -0.025789 0.026927 3.63851 8.99768 20.91628 -0.061474 0.065255 -0.061293 8.07245 10.76922 20.91628 0.061474 -0.065255 -0.061293 8.38291 11.17814 8.24689 0.092737 0.027700 0.043995 3.32804 8.58876 8.24689 -0.092737 -0.027700 0.043995 7.56262 18.91065 8.81228 -0.041559 -0.070936 0.045061 4.14834 0.85625 8.81228 0.041559 0.070936 0.045061 3.80739 1.28648 20.33968 -0.063976 -0.004214 0.023353 7.90356 18.48042 20.33968 0.063976 0.004214 0.023353 6.57755 8.96178 16.94156 0.022718 -0.053122 0.047184 5.13340 10.80511 16.94156 -0.022718 0.053122 0.047184 5.10207 11.05582 12.46110 -0.026130 0.032050 -0.031416 6.60889 8.71108 12.46110 0.026130 -0.032050 -0.031416 8.95908 18.59750 8.22595 -0.018937 -0.070808 -0.023506 2.75187 1.16940 8.22595 0.018937 0.070808 -0.023506 2.26218 1.10114 20.81041 -0.000743 -0.004717 -0.032076 9.44877 18.66575 20.81041 0.000743 0.004717 -0.032076 8.01215 8.61269 16.36310 -0.096732 0.015652 0.042388 3.69881 11.15421 16.36310 0.096732 -0.015652 0.042388 3.75913 10.49645 13.00685 -0.014929 -0.136370 0.085734 7.95182 9.27045 13.00685 0.014929 0.136370 0.085734 4.77327 15.93651 8.51913 0.014233 0.000011 -0.036568 6.93768 3.83039 8.51913 -0.014233 -0.000011 -0.036568 6.92735 4.12050 20.60168 0.026081 -0.027945 -0.024559 4.78361 15.64640 20.60168 -0.026081 0.027945 -0.024559 3.82842 5.96499 16.57595 -0.001808 0.012267 0.045407 7.88253 13.80191 16.57595 0.001808 -0.012267 0.045407 7.91999 13.83713 12.53353 -0.017077 -0.012448 -0.156704 3.79096 5.92976 12.53353 0.017077 0.012448 -0.156704 4.79934 16.77712 9.83751 0.027030 -0.007012 -0.034638 6.91161 2.98978 9.83751 -0.027030 0.007012 -0.034638 7.21441 2.91005 19.61792 -0.019943 -0.000056 0.024735 4.49655 16.85685 19.61792 0.019943 0.000056 0.024735 3.80213 6.88294 17.85036 0.047161 0.015628 -0.006948 7.90882 12.88396 17.85036 -0.047161 -0.015628 -0.006948 8.25509 12.85297 11.35741 -0.028157 0.014701 -0.011059 3.45586 6.91393 11.35741 0.028157 -0.014701 -0.011059 8.27594 5.98463 6.37455 -0.077388 -0.054546 -0.023533 3.43501 13.78227 6.37455 0.077388 0.054546 -0.023533 9.35243 15.94290 14.62578 0.008430 0.029718 -0.034421 2.35853 3.82399 14.62578 -0.008430 -0.029718 -0.034421 9.49172 6.90433 6.79578 -0.050587 -0.051756 0.021368 2.21923 12.86257 6.79578 0.050587 0.051756 0.021368 10.73748 16.68346 14.85875 0.015407 0.014364 -0.010304 0.97347 3.08344 14.85875 -0.015407 -0.014364 -0.010304 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000001 0.017308 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.9007745933 eV energy without entropy= -1370.9007745933 energy(sigma->0) = -1370.90077459 d Force = 0.1489257E-01[-0.181E-02, 0.316E-01] d Energy = 0.1531266E-01-0.420E-03 d Force =-0.2464866E+01[-0.231E+01,-0.262E+01] d Ewald =-0.2464783E+01-0.830E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9740288E-03 (-0.2201510E+01) number of electron 1119.9999914 magnetization augmentation part 70.0218895 magnetization free energy = -0.134905696201E+04 energy without entropy= -0.134905696201E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4578663E-01 (-0.5052076E-01) number of electron 1119.9999914 magnetization augmentation part 70.0342861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9348 0.9348 free energy = -0.134910274864E+04 energy without entropy= -0.134910274864E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2594414E-02 (-0.1063211E-02) number of electron 1119.9999914 magnetization augmentation part 70.0285973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5055 1.0438 1.9672 free energy = -0.134910015423E+04 energy without entropy= -0.134910015423E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6923396E-03 (-0.8666778E-03) number of electron 1119.9999914 magnetization augmentation part 70.0210088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 2.2647 0.9636 0.9636 free energy = -0.134909946189E+04 energy without entropy= -0.134909946189E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1165524E-04 (-0.1839652E-03) number of electron 1119.9999914 magnetization augmentation part 70.0234555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 2.5157 1.0790 1.0790 0.8011 free energy = -0.134909945023E+04 energy without entropy= -0.134909945023E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2454675E-05 (-0.5224940E-04) number of electron 1119.9999914 magnetization augmentation part 70.0234555 magnetization free energy = -0.134909945269E+04 energy without entropy= -0.134909945269E+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 -39.5920 2 -39.5920 3 -38.1137 4 -38.1137 5 -39.2049 6 -39.2049 7 -37.7152 8 -37.7152 9 -38.0656 10 -38.0656 11 -36.9586 12 -36.9586 13 -36.7580 14 -36.7580 15 -38.5485 16 -38.5485 17 -41.9598 18 -43.9876 19 -43.5257 20 -41.8154 21 -42.4202 22 -42.4202 23 -41.0340 24 -41.0340 25 -42.3201 26 -42.3201 27 -41.1016 28 -41.1016 29 -40.6698 30 -40.6698 31 -42.8110 32 -42.8110 33 -98.1558 34 -98.1558 35 -97.4343 36 -97.4343 37 -96.1267 38 -96.1267 39 -99.1903 40 -99.1903 41 -98.4610 42 -98.4610 43 -96.1189 44 -96.1189 45 -96.8674 46 -96.8674 47 -98.1434 48 -98.1434 49 -97.1595 50 -97.1595 51 -96.3718 52 -96.3718 53 -96.5232 54 -96.5232 55 -95.8659 56 -95.8659 57 -96.0405 58 -96.0405 59 -95.7208 60 -95.7208 61 -94.1978 62 -94.1978 63 -97.1344 64 -97.1344 65 -77.9465 66 -77.9465 67 -75.9034 68 -75.9034 69 -76.3636 70 -76.3636 71 -77.8410 72 -77.8410 73 -77.7750 74 -77.7750 75 -76.8780 76 -76.8780 77 -75.9097 78 -75.9097 79 -78.6243 80 -78.6243 81 -77.6531 82 -77.6531 83 -76.9369 84 -76.9369 85 -75.7763 86 -75.7763 87 -78.6993 88 -78.6993 89 -77.6197 90 -77.6197 91 -77.2431 92 -77.2431 93 -75.3343 94 -75.3343 95 -79.0620 96 -79.0620 97 -78.3973 98 -78.3973 99 -75.4838 100 -75.4838 101 -76.6984 102 -76.6984 103 -77.6765 104 -77.6765 105 -78.0810 106 -78.0810 107 -76.0498 108 -76.0498 109 -76.4803 110 -76.4803 111 -77.8872 112 -77.8872 113 -77.7719 114 -77.7719 115 -77.0019 116 -77.0019 117 -75.8654 118 -75.8654 119 -78.7472 120 -78.7472 121 -77.8353 122 -77.8353 123 -75.5349 124 -75.5349 125 -76.2367 126 -76.2367 127 -77.4508 128 -77.4508 129 -79.6990 130 -79.6990 131 -78.0077 132 -78.0077 133 -79.4561 134 -79.4561 135 -77.7133 136 -77.7133 137 -78.8189 138 -78.8189 139 -76.9972 140 -76.9972 141 -77.5114 142 -77.5114 143 -77.9037 144 -77.9037 145 -77.4639 146 -77.4639 147 -77.8546 148 -77.8546 149 -75.8553 150 -75.8553 151 -79.3992 152 -79.3992 153 -78.8668 154 -78.8668 155 -76.9667 156 -76.9667 157 -77.7093 158 -77.7093 159 -78.5178 160 -78.5178 161 -78.7209 162 -78.7209 163 -77.2790 164 -77.2790 165 -77.2748 166 -77.2748 167 -78.1226 168 -78.1226 169 -78.8100 170 -78.8100 171 -77.6515 172 -77.6515 173 -42.7807 174 -42.7807 175 -41.6045 176 -41.6045 177 -43.2894 178 -43.2894 179 -41.2240 180 -41.2240 181 -42.2637 182 -42.2637 183 -40.6961 184 -40.6961 185 -43.0775 186 -43.0775 187 -41.1061 188 -41.1061 189 -42.3534 190 -42.3534 191 -39.3806 192 -39.3806 193 -40.8524 194 -40.8524 195 -41.0149 196 -41.0149 197 -42.0220 198 -42.0220 199 -41.1971 200 -41.1971 201 -41.1193 202 -41.1193 203 -41.1671 204 -41.1671 205 -40.8744 206 -40.8744 207 -41.1883 208 -41.1883 209 -39.1517 210 -39.1517 211 -42.8918 212 -42.8918 213 -40.8415 214 -40.8415 215 -41.3516 216 -41.3516 217 -39.2146 218 -39.2146 219 -42.9217 220 -42.9217 221 -42.5935 222 -42.5935 223 -41.0358 224 -41.0358 225 -41.2763 226 -41.2763 227 -42.2069 228 -42.2069 229 -42.3502 230 -42.3502 231 -39.8518 232 -39.8518 233 -41.3011 234 -41.3011 235 -41.8527 236 -41.8527 237 -42.2209 238 -42.2209 239 -41.4111 240 -41.4111 241 -40.9553 242 -40.9553 243 -41.3578 244 -41.3578 245 -42.1387 246 -42.1387 247 -40.0115 248 -40.0115 249 -40.5412 250 -40.5412 251 -41.5342 252 -41.5342 253 -42.2913 254 -42.2913 255 -41.2572 256 -41.2572 257 -42.3183 258 -42.3183 259 -40.9197 260 -40.9197 E-fermi : -1.5251 XC(G=0): -5.0747 alpha+bet : -4.2727 Fermi energy: -1.5251272608 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3115 2.00000 2 -32.3115 2.00000 3 -31.9400 2.00000 4 -31.9400 2.00000 5 -31.2770 2.00000 6 -31.2770 2.00000 7 -30.8300 2.00000 8 -30.8300 2.00000 9 -30.7982 2.00000 10 -30.7982 2.00000 11 -30.4466 2.00000 12 -30.4466 2.00000 13 -29.6960 2.00000 14 -29.6960 2.00000 15 -29.4873 2.00000 16 -29.4873 2.00000 17 -27.6733 2.00000 18 -27.6206 2.00000 19 -26.8870 2.00000 20 -26.8466 2.00000 21 -26.5823 2.00000 22 -26.5476 2.00000 23 -26.5206 2.00000 24 -26.4725 2.00000 25 -25.8806 2.00000 26 -25.8099 2.00000 27 -25.2750 2.00000 28 -25.2112 2.00000 29 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14.02943 11.75308 0.011420 0.037329 -0.090224 6.71373 5.73747 11.75308 -0.011420 -0.037329 -0.090224 3.62109 19.13932 12.30482 -0.061389 -0.013716 0.013201 8.08986 0.62758 12.30482 0.061389 0.013716 0.013201 7.88354 0.69622 16.68835 0.035466 -0.007104 0.050815 3.82742 19.07068 16.68835 -0.035466 0.007104 0.050815 2.77791 9.17415 20.44913 0.039533 -0.025826 0.028051 8.93304 10.59275 20.44913 -0.039533 0.025826 0.028051 9.02343 10.47668 8.52120 -0.004880 -0.030959 0.033503 2.68752 9.29022 8.52120 0.004880 0.030959 0.033503 8.45039 19.29595 8.70391 0.065700 0.098854 0.067899 3.26056 0.47094 8.70391 -0.065700 -0.098854 0.067899 3.06433 0.66571 20.39023 0.049436 0.016745 -0.078628 8.64662 19.10118 20.39023 -0.049436 -0.016745 -0.078628 7.46449 9.32716 16.75370 -0.055035 0.082500 -0.043065 4.24646 10.43973 16.75370 0.055035 -0.082500 -0.043065 4.30615 10.55470 12.19769 0.057367 -0.084223 0.061986 7.40481 9.21220 12.19769 -0.057367 0.084223 0.061986 5.05140 15.90255 9.46788 -0.015639 0.028661 -0.055730 6.65955 3.86434 9.46788 0.015639 -0.028661 -0.055730 6.67118 3.75048 19.74296 0.031870 0.024653 0.056637 5.03977 16.01641 19.74296 -0.031870 -0.024653 0.056637 3.96645 5.95855 17.54951 0.083104 0.044590 -0.008555 7.74450 13.80835 17.54951 -0.083104 -0.044590 -0.008555 7.84365 13.73220 11.53664 0.014257 -0.061699 0.136099 3.86730 6.03470 11.53664 -0.014257 0.061699 0.136099 8.52548 6.91977 6.56795 0.031192 0.006826 -0.023970 3.18547 12.84712 6.56795 -0.031192 -0.006826 -0.023970 9.85952 16.76027 14.38249 -0.020364 -0.022835 -0.043668 1.85143 3.00662 14.38249 0.020364 0.022835 -0.043668 3.89382 18.01883 6.18625 0.033606 -0.008806 0.064485 7.81713 1.74807 6.18625 -0.033606 0.008806 0.064485 3.18079 8.20028 14.38734 -0.046822 0.029392 0.017000 8.53016 11.56661 14.38734 0.046822 -0.029392 0.017000 4.59857 19.36900 6.56740 -0.001173 -0.021753 0.002175 7.11238 0.39790 6.56740 0.001173 0.021753 0.002175 3.43108 9.32465 15.44640 0.110007 0.030042 -0.094346 8.27987 10.44225 15.44640 -0.110007 -0.030042 -0.094346 7.92183 8.37640 6.19814 -0.001704 -0.082947 0.033483 3.78912 11.39050 6.19814 0.001704 0.082947 0.033483 9.20071 18.24382 14.41360 0.005117 -0.005873 0.022200 2.51024 1.52308 14.41360 -0.005117 0.005873 0.022200 8.33630 9.74270 6.80878 0.003271 0.020076 0.023398 3.37465 10.02420 6.80878 -0.003271 -0.020076 0.023398 9.35678 19.47015 15.37491 0.175736 0.065362 -0.080678 2.35418 0.29675 15.37491 -0.175736 -0.065362 -0.080678 8.70740 14.72796 8.92339 0.019257 0.016883 -0.013504 3.00355 5.03894 8.92339 -0.019257 -0.016883 -0.013504 3.25123 4.98845 20.23732 -0.017528 0.017812 0.049958 8.45972 14.77845 20.23732 0.017528 -0.017812 0.049958 7.60344 4.84261 16.87647 0.057696 -0.052715 -0.006086 4.10752 14.92428 16.87647 -0.057696 0.052715 -0.006086 4.34027 14.74314 12.04019 -0.014912 0.051918 -0.015217 7.37068 5.02376 12.04019 0.014912 -0.051918 -0.015217 7.97006 16.06399 8.50144 0.006667 0.006389 -0.041519 3.74089 3.70291 8.50144 -0.006667 -0.006389 -0.041519 4.23413 3.80787 20.69667 0.008398 0.082048 -0.023199 7.47682 15.95902 20.69667 -0.008398 -0.082048 -0.023199 6.73208 6.09553 16.45691 -0.002910 0.014369 0.007510 4.97888 13.67137 16.45691 0.002910 -0.014369 0.007510 5.16322 13.51047 12.59135 -0.004715 -0.043121 0.051333 6.54773 6.25642 12.59135 0.004715 0.043121 0.051333 3.47073 18.16593 12.42248 -0.063538 0.054404 0.067540 8.24022 1.60096 12.42248 0.063538 -0.054404 0.067540 8.67140 1.28734 16.71034 -0.004533 0.009766 0.048201 3.03955 18.47956 16.71034 0.004533 -0.009766 0.048201 2.32373 8.29197 20.51372 -0.052833 -0.017313 -0.026826 9.38722 11.47492 20.51372 0.052833 0.017313 -0.026826 9.86884 10.95593 8.65644 0.015734 0.013633 0.034877 1.84211 8.81097 8.65644 -0.015734 -0.013633 0.034877 3.95803 19.50368 13.16460 0.177624 -0.002638 -0.121761 7.75292 0.26321 13.16460 -0.177624 0.002638 -0.121761 7.13556 1.28148 16.40893 0.069581 0.000178 0.022191 4.57539 18.48541 16.40893 -0.069581 -0.000178 0.022191 3.64068 8.99825 20.91416 -0.020226 0.033939 -0.023663 8.07027 10.76865 20.91416 0.020226 -0.033939 -0.023663 8.39437 11.18363 8.24696 0.067367 0.059395 0.031340 3.31658 8.58326 8.24696 -0.067367 -0.059395 0.031340 7.55966 18.91287 8.81866 -0.061964 -0.078496 0.048199 4.15129 0.85403 8.81866 0.061964 0.078496 0.048199 3.80448 1.29394 20.34109 -0.053759 0.009467 0.024305 7.90648 18.47295 20.34109 0.053759 -0.009467 0.024305 6.57403 8.96406 16.94625 0.011144 -0.069007 0.035456 5.13692 10.80284 16.94625 -0.011144 0.069007 0.035456 5.09948 11.05839 12.45674 -0.026990 0.030012 -0.021354 6.61147 8.70850 12.45674 0.026990 -0.030012 -0.021354 8.95110 18.60041 8.22269 -0.010934 -0.070991 -0.010883 2.75985 1.16648 8.22269 0.010934 0.070991 -0.010883 2.26009 1.10456 20.81040 0.000913 0.000212 -0.022525 9.45086 18.66234 20.81040 -0.000913 -0.000212 -0.022525 8.00338 8.60782 16.36043 -0.081404 -0.021163 0.029813 3.70758 11.15908 16.36043 0.081404 0.021163 0.029813 3.76770 10.47855 13.01573 0.042739 -0.136796 0.015789 7.94326 9.28835 13.01573 -0.042739 0.136796 0.015789 4.77658 15.93696 8.51939 0.030102 0.002914 0.020978 6.93437 3.82994 8.51939 -0.030102 -0.002914 0.020978 6.93149 4.11977 20.60359 -0.003856 -0.057167 -0.107337 4.77947 15.64713 20.60359 0.003856 0.057167 -0.107337 3.83073 5.96723 16.57651 -0.006034 0.007894 0.005244 7.88023 13.79967 16.57651 0.006034 -0.007894 0.005244 7.92098 13.83716 12.53088 -0.015858 -0.008406 -0.108800 3.78997 5.92973 12.53088 0.015858 0.008406 -0.108800 4.80758 16.77792 9.83939 0.026756 0.002558 -0.033954 6.90338 2.98898 9.83939 -0.026756 -0.002558 -0.033954 7.21356 2.90837 19.61896 -0.031761 0.005756 0.020538 4.49740 16.85852 19.61896 0.031761 -0.005756 0.020538 3.81406 6.88493 17.85077 0.047844 0.000319 -0.009178 7.89689 12.88197 17.85077 -0.047844 -0.000319 -0.009178 8.25470 12.84897 11.35858 -0.033731 0.030765 -0.011927 3.45625 6.91793 11.35858 0.033731 -0.030765 -0.011927 8.26875 5.98288 6.37385 -0.062840 -0.005067 -0.010561 3.44220 13.78402 6.37385 0.062840 0.005067 -0.010561 9.34759 15.94823 14.62322 0.001513 -0.005616 -0.020984 2.36336 3.81867 14.62322 -0.001513 0.005616 -0.020984 9.49008 6.89895 6.78667 -0.008725 -0.045801 0.042898 2.22087 12.86795 6.78667 0.008725 0.045801 0.042898 10.73621 16.68511 14.85126 0.000649 0.012232 -0.006281 0.97474 3.08179 14.85126 -0.000649 -0.012232 -0.006281 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000001 -0.148848 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.9486818326 eV energy without entropy= -1370.9486818326 energy(sigma->0) = -1370.94868183 d Force = 0.4734863E-01[ 0.269E-01, 0.678E-01] d Energy = 0.4790724E-01-0.559E-03 d Force = 0.2085542E+02[ 0.210E+02, 0.207E+02] d Ewald = 0.2085548E+02-0.625E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.047907 1 .order -0.047349 -0.067786 -0.026912 (g-gl).g = 0.173E+00 g.g = 0.190E+00 gl.gl = 0.197E+00 g(Force) = 0.190E+00 g(Stress)= 0.000E+00 ortho =-0.574E-02 gamma = 0.87524 trial = 0.36676 opt step = 0.58049 (harmonic = 0.60823) maximal distance =0.02847261 next E = -1370.956634 (d E = -0.05586) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.7636992E-02 (-0.7479547E+00) number of electron 1119.9999930 magnetization augmentation part 70.0090501 magnetization free energy = -0.134909181324E+04 energy without entropy= -0.134909181324E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1557884E-01 (-0.1717819E-01) number of electron 1119.9999930 magnetization augmentation part 70.0159000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9531 0.9531 free energy = -0.134910739208E+04 energy without entropy= -0.134910739208E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.8704436E-03 (-0.3598349E-03) number of electron 1119.9999930 magnetization augmentation part 70.0131334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 1.0417 1.9716 free energy = -0.134910652163E+04 energy without entropy= -0.134910652163E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2305657E-03 (-0.2765390E-03) number of electron 1119.9999930 magnetization augmentation part 70.0090583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 2.2730 0.9652 0.9652 free energy = -0.134910629107E+04 energy without entropy= -0.134910629107E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4603571E-05 (-0.6130258E-04) number of electron 1119.9999930 magnetization augmentation part 70.0090583 magnetization free energy = -0.134910629567E+04 energy without entropy= -0.134910629567E+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 -39.5830 2 -39.5830 3 -38.1107 4 -38.1107 5 -39.1925 6 -39.1925 7 -37.7162 8 -37.7162 9 -38.0604 10 -38.0604 11 -36.9650 12 -36.9650 13 -36.7702 14 -36.7702 15 -38.5423 16 -38.5423 17 -41.9536 18 -43.9881 19 -43.4963 20 -41.8231 21 -42.4106 22 -42.4106 23 -41.0375 24 -41.0375 25 -42.3076 26 -42.3076 27 -41.1090 28 -41.1090 29 -40.6814 30 -40.6814 31 -42.8065 32 -42.8065 33 -98.1478 34 -98.1478 35 -97.4440 36 -97.4440 37 -96.1443 38 -96.1443 39 -99.1886 40 -99.1886 41 -98.4482 42 -98.4482 43 -96.1419 44 -96.1419 45 -96.8740 46 -96.8740 47 -98.1452 48 -98.1452 49 -97.1476 50 -97.1476 51 -96.3674 52 -96.3674 53 -96.5106 54 -96.5106 55 -95.8623 56 -95.8623 57 -96.0322 58 -96.0322 59 -95.7181 60 -95.7181 61 -94.2089 62 -94.2089 63 -97.1244 64 -97.1244 65 -77.9365 66 -77.9365 67 -75.9074 68 -75.9074 69 -76.3668 70 -76.3668 71 -77.8370 72 -77.8370 73 -77.7653 74 -77.7653 75 -76.9015 76 -76.9015 77 -75.9298 78 -75.9298 79 -78.6146 80 -78.6146 81 -77.6453 82 -77.6453 83 -76.9363 84 -76.9363 85 -75.8054 86 -75.8054 87 -78.6952 88 -78.6952 89 -77.6133 90 -77.6133 91 -77.2451 92 -77.2451 93 -75.3314 94 -75.3314 95 -79.0673 96 -79.0673 97 -78.3551 98 -78.3551 99 -75.5168 100 -75.5168 101 -76.7058 102 -76.7058 103 -77.6884 104 -77.6884 105 -78.0726 106 -78.0726 107 -76.0643 108 -76.0643 109 -76.4853 110 -76.4853 111 -77.8932 112 -77.8932 113 -77.7630 114 -77.7630 115 -77.0055 116 -77.0055 117 -75.8808 118 -75.8808 119 -78.7342 120 -78.7342 121 -77.8306 122 -77.8306 123 -75.5622 124 -75.5622 125 -76.2408 126 -76.2408 127 -77.4469 128 -77.4469 129 -79.6881 130 -79.6881 131 -78.0214 132 -78.0214 133 -79.4438 134 -79.4438 135 -77.7015 136 -77.7015 137 -78.8158 138 -78.8158 139 -77.0039 140 -77.0039 141 -77.5144 142 -77.5144 143 -77.8966 144 -77.8966 145 -77.4507 146 -77.4507 147 -77.8559 148 -77.8559 149 -75.8564 150 -75.8564 151 -79.4000 152 -79.4000 153 -78.8426 154 -78.8426 155 -76.9813 156 -76.9813 157 -77.7169 158 -77.7169 159 -78.5068 160 -78.5068 161 -78.7152 162 -78.7152 163 -77.2926 164 -77.2926 165 -77.2769 166 -77.2769 167 -78.1178 168 -78.1178 169 -78.8014 170 -78.8014 171 -77.6475 172 -77.6475 173 -42.7830 174 -42.7830 175 -41.6156 176 -41.6156 177 -43.2844 178 -43.2844 179 -41.2391 180 -41.2391 181 -42.2402 182 -42.2402 183 -40.6822 184 -40.6822 185 -43.0559 186 -43.0559 187 -41.1031 188 -41.1031 189 -42.3700 190 -42.3700 191 -39.3776 192 -39.3776 193 -40.8474 194 -40.8474 195 -40.9905 196 -40.9905 197 -42.0166 198 -42.0166 199 -41.1706 200 -41.1706 201 -41.1075 202 -41.1075 203 -41.1730 204 -41.1730 205 -40.8960 206 -40.8960 207 -41.1964 208 -41.1964 209 -39.1466 210 -39.1466 211 -42.8904 212 -42.8904 213 -40.8160 214 -40.8160 215 -41.3519 216 -41.3519 217 -39.2222 218 -39.2222 219 -42.9317 220 -42.9317 221 -42.5744 222 -42.5744 223 -41.0507 224 -41.0507 225 -41.2825 226 -41.2825 227 -42.1976 228 -42.1976 229 -42.3274 230 -42.3274 231 -39.8699 232 -39.8699 233 -41.3164 234 -41.3164 235 -41.8276 236 -41.8276 237 -42.2062 238 -42.2062 239 -41.4118 240 -41.4118 241 -40.9618 242 -40.9618 243 -41.3653 244 -41.3653 245 -42.1332 246 -42.1332 247 -40.0213 248 -40.0213 249 -40.5420 250 -40.5420 251 -41.5263 252 -41.5263 253 -42.2709 254 -42.2709 255 -41.2604 256 -41.2604 257 -42.3148 258 -42.3148 259 -40.9142 260 -40.9142 E-fermi : -1.5261 XC(G=0): -5.0750 alpha+bet : -4.2727 Fermi energy: -1.5260641667 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3025 2.00000 2 -32.3025 2.00000 3 -31.9276 2.00000 4 -31.9276 2.00000 5 -31.2707 2.00000 6 -31.2707 2.00000 7 -30.8271 2.00000 8 -30.8271 2.00000 9 -30.7929 2.00000 10 -30.7929 2.00000 11 -30.4475 2.00000 12 -30.4475 2.00000 13 -29.7023 2.00000 14 -29.7023 2.00000 15 -29.4995 2.00000 16 -29.4995 2.00000 17 -27.6499 2.00000 18 -27.5972 2.00000 19 -26.8576 2.00000 20 -26.8171 2.00000 21 -26.5730 2.00000 22 -26.5526 2.00000 23 -26.5115 2.00000 24 -26.4771 2.00000 25 -25.8776 2.00000 26 -25.8063 2.00000 27 -25.2719 2.00000 28 -25.2078 2.00000 29 -24.5189 2.00000 30 -24.5127 2.00000 31 -24.4783 2.00000 32 -24.4564 2.00000 33 -24.2699 2.00000 34 -24.2451 2.00000 35 -24.2441 2.00000 36 -24.2184 2.00000 37 -23.9992 2.00000 38 -23.9773 2.00000 39 -23.6009 2.00000 40 -23.5487 2.00000 41 -23.5101 2.00000 42 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-0.002355 0.084642 3.82552 19.07162 16.68591 0.012798 0.002355 0.084642 2.77881 9.17313 20.44970 -0.002415 -0.029593 0.002704 8.93214 10.59376 20.44970 0.002415 0.029593 0.002704 9.02565 10.47633 8.51951 0.021083 -0.055303 0.053914 2.68531 9.29057 8.51951 -0.021083 0.055303 0.053914 8.44842 19.29673 8.70609 0.069607 0.105968 0.073017 3.26254 0.47017 8.70609 -0.069607 -0.105968 0.073017 3.06402 0.66878 20.39144 0.037425 0.004374 -0.083731 8.64693 19.09812 20.39144 -0.037425 -0.004374 -0.083731 7.46259 9.32568 16.75230 -0.059190 0.108837 -0.013950 4.24836 10.44121 16.75230 0.059190 -0.108837 -0.013950 4.30787 10.54879 12.19957 0.019596 -0.078654 0.079739 7.40308 9.21811 12.19957 -0.019596 0.078654 0.079739 5.05504 15.90305 9.46837 -0.025688 0.031178 -0.091188 6.65591 3.86385 9.46837 0.025688 -0.031178 -0.091188 6.66970 3.74919 19.74434 0.054263 0.028509 0.114310 5.04126 16.01771 19.74434 -0.054263 -0.028509 0.114310 3.96904 5.95892 17.54914 0.077794 0.052121 0.017653 7.74191 13.80798 17.54914 -0.077794 -0.052121 0.017653 7.84450 13.73089 11.53617 0.008606 -0.071793 0.109798 3.86645 6.03601 11.53617 -0.008606 0.071793 0.109798 8.52315 6.91843 6.57131 -0.005352 -0.028014 -0.038324 3.18780 12.84847 6.57131 0.005352 0.028014 -0.038324 9.85756 16.76191 14.38008 -0.010026 -0.006477 -0.054429 1.85339 3.00499 14.38008 0.010026 0.006477 -0.054429 3.89655 18.01926 6.18616 0.038237 -0.055795 0.065564 7.81440 1.74764 6.18616 -0.038237 0.055795 0.065564 3.18400 8.20135 14.38535 -0.047156 0.030723 0.017614 8.52695 11.56555 14.38535 0.047156 -0.030723 0.017614 4.60092 19.36899 6.56593 0.014527 -0.013533 0.012604 7.11003 0.39791 6.56593 -0.014527 0.013533 0.012604 3.42968 9.32668 15.44448 0.122326 0.027537 -0.086522 8.28128 10.44022 15.44448 -0.122326 -0.027537 -0.086522 7.92266 8.37615 6.20067 -0.012102 -0.052169 0.025273 3.78830 11.39075 6.20067 0.012102 0.052169 0.025273 9.19864 18.24195 14.41913 0.020477 -0.004788 0.012098 2.51231 1.52495 14.41913 -0.020477 0.004788 0.012098 8.33748 9.74269 6.81098 -0.016998 0.015652 0.003665 3.37347 10.02420 6.81098 0.016998 -0.015652 0.003665 9.35823 19.47548 15.37163 0.191401 0.061798 -0.061610 2.35273 0.29142 15.37163 -0.191401 -0.061798 -0.061610 8.70844 14.72588 8.92400 0.067390 -0.025196 -0.038321 3.00252 5.04101 8.92400 -0.067390 0.025196 -0.038321 3.25144 4.98819 20.23776 0.001220 -0.000277 0.032429 8.45951 14.77871 20.23776 -0.001220 0.000277 0.032429 7.60358 4.83842 16.87852 0.038288 -0.033729 0.003875 4.10737 14.92847 16.87852 -0.038288 0.033729 0.003875 4.34051 14.74325 12.04132 0.011020 0.024539 -0.031444 7.37044 5.02365 12.04132 -0.011020 -0.024539 -0.031444 7.97064 16.06138 8.50226 0.013443 0.007365 -0.044224 3.74031 3.70551 8.50226 -0.013443 -0.007365 -0.044224 4.24050 3.81080 20.69838 -0.037066 0.140936 -0.136078 7.47046 15.95610 20.69838 0.037066 -0.140936 -0.136078 6.73400 6.09218 16.45630 -0.000637 -0.006046 0.037954 4.97695 13.67472 16.45630 0.000637 0.006046 0.037954 5.16594 13.51106 12.59035 -0.004083 -0.054140 0.064913 6.54502 6.25584 12.59035 0.004083 0.054140 0.064913 3.47427 18.17023 12.43226 -0.082820 -0.040243 0.074050 8.23668 1.59667 12.43226 0.082820 0.040243 0.074050 8.67294 1.28535 16.71575 0.025739 0.027383 0.037617 3.03802 18.48154 16.71575 -0.025739 -0.027383 0.037617 2.32332 8.29088 20.51449 -0.029051 0.007131 -0.026634 9.38763 11.47602 20.51449 0.029051 -0.007131 -0.026634 9.87280 10.95171 8.65890 0.013018 0.010348 0.028269 1.83815 8.81519 8.65890 -0.013018 -0.010348 0.028269 3.94840 19.51417 13.16909 0.181006 -0.018768 -0.144766 7.76255 0.25273 13.16909 -0.181006 0.018768 -0.144766 7.13799 1.28429 16.41160 0.091335 -0.016076 0.018919 4.57296 18.48261 16.41160 -0.091335 0.016076 0.018919 3.64195 8.99858 20.91292 0.003916 0.015768 -0.002811 8.06900 10.76832 20.91292 -0.003916 -0.015768 -0.002811 8.40106 11.18684 8.24700 0.052915 0.077700 0.023670 3.30990 8.58006 8.24700 -0.052915 -0.077700 0.023670 7.55794 18.91416 8.82238 -0.073605 -0.083322 0.049105 4.15301 0.85274 8.82238 0.073605 0.083322 0.049105 3.80278 1.29829 20.34191 -0.049786 0.015671 0.023651 7.90818 18.46860 20.34191 0.049786 -0.015671 0.023651 6.57198 8.96539 16.94899 0.006584 -0.077280 0.027819 5.13897 10.80151 16.94899 -0.006584 0.077280 0.027819 5.09797 11.05989 12.45421 -0.033215 0.025587 -0.017440 6.61298 8.70700 12.45421 0.033215 -0.025587 -0.017440 8.94645 18.60211 8.22079 -0.006764 -0.070310 -0.003832 2.76451 1.16478 8.22079 0.006764 0.070310 -0.003832 2.25888 1.10655 20.81039 0.002624 0.002530 -0.018122 9.45207 18.66034 20.81039 -0.002624 -0.002530 -0.018122 7.99827 8.60498 16.35888 -0.073600 -0.041761 0.022062 3.71269 11.16192 16.35888 0.073600 0.041761 0.022062 3.77269 10.46812 13.02091 0.075812 -0.135441 -0.026031 7.93826 9.29878 13.02091 -0.075812 0.135441 -0.026031 4.77851 15.93722 8.51954 0.039420 0.004608 0.053023 6.93244 3.82968 8.51954 -0.039420 -0.004608 0.053023 6.93390 4.11934 20.60470 -0.022049 -0.074680 -0.156845 4.77705 15.64756 20.60470 0.022049 0.074680 -0.156845 3.83207 5.96853 16.57684 -0.008727 0.005200 -0.018782 7.87888 13.79837 16.57684 0.008727 -0.005200 -0.018782 7.92156 13.83718 12.52934 -0.015397 -0.006067 -0.081602 3.78939 5.92972 12.52934 0.015397 0.006067 -0.081602 4.81238 16.77839 9.84049 0.025838 0.008571 -0.033953 6.89858 2.98851 9.84049 -0.025838 -0.008571 -0.033953 7.21306 2.90740 19.61957 -0.038576 0.008712 0.017096 4.49789 16.85950 19.61957 0.038576 -0.008712 0.017096 3.82102 6.88609 17.85101 0.048183 -0.009802 -0.011792 7.88994 12.88081 17.85101 -0.048183 0.009802 -0.011792 8.25447 12.84664 11.35926 -0.037543 0.041620 -0.012675 3.45648 6.92026 11.35926 0.037543 -0.041620 -0.012675 8.26456 5.98186 6.37344 -0.054383 0.023635 -0.003676 3.44639 13.78504 6.37344 0.054383 -0.023635 -0.003676 9.34477 15.95133 14.62174 -0.003137 -0.027128 -0.013314 2.36618 3.81557 14.62174 0.003137 0.027128 -0.013314 9.48912 6.89582 6.78136 0.011242 -0.042195 0.053280 2.22183 12.87108 6.78136 -0.011242 0.042195 0.053280 10.73547 16.68607 14.84690 -0.007484 0.010830 -0.004209 0.97548 3.08083 14.84690 0.007484 -0.010830 -0.004209 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.060811 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.9580427718 eV energy without entropy= -1370.9580427718 energy(sigma->0) = -1370.95804277 d Force = 0.9140422E-02[ 0.260E-02, 0.157E-01] d Energy = 0.9360939E-02-0.221E-03 d Force = 0.1225774E+02[ 0.123E+02, 0.122E+02] d Ewald = 0.1225776E+02-0.220E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1421607E-01 (-0.8308580E+00) number of electron 1119.9999951 magnetization augmentation part 70.0076785 magnetization free energy = -0.134912050713E+04 energy without entropy= -0.134912050713E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1779801E-01 (-0.2006660E-01) number of electron 1119.9999951 magnetization augmentation part 70.0108311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0103 1.0103 free energy = -0.134913830515E+04 energy without entropy= -0.134913830515E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1231444E-02 (-0.4848243E-03) number of electron 1119.9999951 magnetization augmentation part 70.0095399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 1.0816 1.7376 free energy = -0.134913707370E+04 energy without entropy= -0.134913707370E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3105284E-03 (-0.2605620E-03) number of electron 1119.9999951 magnetization augmentation part 70.0082933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 2.1301 1.0169 1.0169 free energy = -0.134913676317E+04 energy without entropy= -0.134913676317E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.4968097E-05 (-0.5214880E-04) number of electron 1119.9999951 magnetization augmentation part 70.0082933 magnetization free energy = -0.134913676814E+04 energy without entropy= -0.134913676814E+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 -39.5793 2 -39.5793 3 -38.1043 4 -38.1043 5 -39.1911 6 -39.1911 7 -37.7090 8 -37.7090 9 -38.0590 10 -38.0590 11 -36.9704 12 -36.9704 13 -36.7735 14 -36.7735 15 -38.5465 16 -38.5465 17 -41.9320 18 -43.9698 19 -43.4933 20 -41.8010 21 -42.4100 22 -42.4100 23 -41.0392 24 -41.0392 25 -42.2976 26 -42.2976 27 -41.1094 28 -41.1094 29 -40.6943 30 -40.6943 31 -42.8113 32 -42.8113 33 -98.1457 34 -98.1457 35 -97.4320 36 -97.4320 37 -96.1540 38 -96.1540 39 -99.1820 40 -99.1820 41 -98.4368 42 -98.4368 43 -96.1561 44 -96.1561 45 -96.8671 46 -96.8671 47 -98.1438 48 -98.1438 49 -97.1411 50 -97.1411 51 -96.3550 52 -96.3550 53 -96.5119 54 -96.5119 55 -95.8611 56 -95.8611 57 -96.0296 58 -96.0296 59 -95.7133 60 -95.7133 61 -94.2205 62 -94.2205 63 -97.1279 64 -97.1279 65 -77.9472 66 -77.9472 67 -75.9342 68 -75.9342 69 -76.3982 70 -76.3982 71 -77.8520 72 -77.8520 73 -77.7745 74 -77.7745 75 -76.8637 76 -76.8637 77 -75.9425 78 -75.9425 79 -78.6197 80 -78.6197 81 -77.6331 82 -77.6331 83 -76.9513 84 -76.9513 85 -75.7928 86 -75.7928 87 -78.6990 88 -78.6990 89 -77.6049 90 -77.6049 91 -77.2205 92 -77.2205 93 -75.3690 94 -75.3690 95 -79.0301 96 -79.0301 97 -78.3399 98 -78.3399 99 -75.5239 100 -75.5239 101 -76.6682 102 -76.6682 103 -77.6615 104 -77.6615 105 -78.0507 106 -78.0507 107 -76.0849 108 -76.0849 109 -76.4856 110 -76.4856 111 -77.8864 112 -77.8864 113 -77.7677 114 -77.7677 115 -77.0008 116 -77.0008 117 -75.8891 118 -75.8891 119 -78.7367 120 -78.7367 121 -77.8078 122 -77.8078 123 -75.5552 124 -75.5552 125 -76.2219 126 -76.2219 127 -77.4629 128 -77.4629 129 -79.6856 130 -79.6856 131 -78.0198 132 -78.0198 133 -79.4318 134 -79.4318 135 -77.6820 136 -77.6820 137 -78.8147 138 -78.8147 139 -77.0043 140 -77.0043 141 -77.5108 142 -77.5108 143 -77.8924 144 -77.8924 145 -77.4446 146 -77.4446 147 -77.8564 148 -77.8564 149 -75.8641 150 -75.8641 151 -79.4043 152 -79.4043 153 -78.8254 154 -78.8254 155 -76.9823 156 -76.9823 157 -77.7175 158 -77.7175 159 -78.4975 160 -78.4975 161 -78.7151 162 -78.7151 163 -77.2956 164 -77.2956 165 -77.2809 166 -77.2809 167 -78.1282 168 -78.1282 169 -78.8040 170 -78.8040 171 -77.6394 172 -77.6394 173 -42.7734 174 -42.7734 175 -41.6259 176 -41.6259 177 -43.2811 178 -43.2811 179 -41.2307 180 -41.2307 181 -42.2145 182 -42.2145 183 -40.6728 184 -40.6728 185 -43.0296 186 -43.0296 187 -41.0777 188 -41.0777 189 -42.3529 190 -42.3529 191 -39.3534 192 -39.3534 193 -40.8354 194 -40.8354 195 -40.9775 196 -40.9775 197 -42.0002 198 -42.0002 199 -41.2276 200 -41.2276 201 -41.0951 202 -41.0951 203 -41.1389 204 -41.1389 205 -40.8830 206 -40.8830 207 -41.1918 208 -41.1918 209 -39.1519 210 -39.1519 211 -42.8887 212 -42.8887 213 -40.8192 214 -40.8192 215 -41.3584 216 -41.3584 217 -39.2418 218 -39.2418 219 -42.9182 220 -42.9182 221 -42.5151 222 -42.5151 223 -41.0684 224 -41.0684 225 -41.2787 226 -41.2787 227 -42.1921 228 -42.1921 229 -42.2852 230 -42.2852 231 -39.8646 232 -39.8646 233 -41.3029 234 -41.3029 235 -41.8241 236 -41.8241 237 -42.2309 238 -42.2309 239 -41.4750 240 -41.4750 241 -40.9559 242 -40.9559 243 -41.4190 244 -41.4190 245 -42.1337 246 -42.1337 247 -40.0268 248 -40.0268 249 -40.5575 250 -40.5575 251 -41.5485 252 -41.5485 253 -42.2708 254 -42.2708 255 -41.2514 256 -41.2514 257 -42.3127 258 -42.3127 259 -40.8993 260 -40.8993 E-fermi : -1.5262 XC(G=0): -5.0752 alpha+bet : -4.2727 Fermi energy: -1.5261716248 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2988 2.00000 2 -32.2988 2.00000 3 -31.9259 2.00000 4 -31.9259 2.00000 5 -31.2746 2.00000 6 -31.2746 2.00000 7 -30.8207 2.00000 8 -30.8207 2.00000 9 -30.7915 2.00000 10 -30.7915 2.00000 11 -30.4401 2.00000 12 -30.4401 2.00000 13 -29.7073 2.00000 14 -29.7073 2.00000 15 -29.5029 2.00000 16 -29.5029 2.00000 17 -27.6391 2.00000 18 -27.5869 2.00000 19 -26.8386 2.00000 20 -26.7977 2.00000 21 -26.5725 2.00000 22 -26.5565 2.00000 23 -26.5115 2.00000 24 -26.4814 2.00000 25 -25.8606 2.00000 26 -25.7893 2.00000 27 -25.2692 2.00000 28 -25.2044 2.00000 29 -24.5276 2.00000 30 -24.5136 2.00000 31 -24.4722 2.00000 32 -24.4716 2.00000 33 -24.2656 2.00000 34 -24.2409 2.00000 35 -24.2320 2.00000 36 -24.2059 2.00000 37 -23.9885 2.00000 38 -23.9652 2.00000 39 -23.5603 2.00000 40 -23.5509 2.00000 41 -23.5119 2.00000 42 -23.4658 2.00000 43 -23.4444 2.00000 44 -23.4362 2.00000 45 -23.3984 2.00000 46 -23.3751 2.00000 47 -23.3531 2.00000 48 -23.3397 2.00000 49 -23.3257 2.00000 50 -23.3041 2.00000 51 -23.2890 2.00000 52 -23.2884 2.00000 53 -23.1482 2.00000 54 -23.1126 2.00000 55 -22.8390 2.00000 56 -22.8380 2.00000 57 -22.7390 2.00000 58 -22.7311 2.00000 59 -22.7079 2.00000 60 -22.7035 2.00000 61 -22.7000 2.00000 62 -22.6738 2.00000 63 -22.6641 2.00000 64 -22.6479 2.00000 65 -22.5426 2.00000 66 -22.5275 2.00000 67 -22.4882 2.00000 68 -22.4863 2.00000 69 -22.4407 2.00000 70 -22.4327 2.00000 71 -22.4124 2.00000 72 -22.3912 2.00000 73 -22.3445 2.00000 74 -22.3427 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-0.043886 -0.026694 4.30984 10.54182 12.20287 0.034874 -0.077485 -0.008857 7.40111 9.22507 12.20287 -0.034874 0.077485 -0.008857 5.05786 15.90412 9.46701 0.004710 0.007147 -0.000555 6.65309 3.86278 9.46701 -0.004710 -0.007147 -0.000555 6.66941 3.74857 19.74786 -0.014573 -0.057436 -0.095351 5.04154 16.01833 19.74786 0.014573 0.057436 -0.095351 3.97294 5.96028 17.54915 0.070255 0.008433 -0.009075 7.73801 13.80662 17.54915 -0.070255 -0.008433 -0.009075 7.84546 13.72827 11.53791 -0.048380 -0.006012 -0.054400 3.86549 6.03862 11.53791 0.048380 0.006012 -0.054400 8.52091 6.91664 6.57362 0.014689 -0.027874 -0.038846 3.19004 12.85026 6.57362 -0.014689 0.027874 -0.038846 9.85557 16.76328 14.37680 0.001295 -0.016298 -0.049875 1.85538 3.00362 14.37680 -0.001295 0.016298 -0.049875 3.89981 18.01855 6.18737 0.028669 -0.045881 0.064607 7.81114 1.74834 6.18737 -0.028669 0.045881 0.064607 3.18600 8.20294 14.38388 -0.043152 -0.012342 0.005365 8.52495 11.56396 14.38388 0.043152 0.012342 0.005365 4.60336 19.36871 6.56484 0.008263 -0.007822 0.015715 7.10759 0.39818 6.56484 -0.008263 0.007822 0.015715 3.43080 9.32908 15.44101 0.110762 0.026587 -0.113831 8.28015 10.43781 15.44101 -0.110762 -0.026587 -0.113831 7.92317 8.37489 6.20348 -0.027975 -0.003975 0.018625 3.78778 11.39200 6.20348 0.027975 0.003975 0.018625 9.19715 18.24014 14.42443 0.036356 -0.039906 0.002413 2.51380 1.52676 14.42443 -0.036356 0.039906 0.002413 8.33823 9.74300 6.81307 -0.060823 -0.000239 -0.032032 3.37273 10.02390 6.81307 0.060823 0.000239 -0.032032 9.36333 19.48157 15.36741 0.169285 0.043525 -0.084589 2.34762 0.28532 15.36741 -0.169285 -0.043525 -0.084589 8.71071 14.72349 8.92379 0.023105 0.010743 -0.015835 3.00024 5.04341 8.92379 -0.023105 -0.010743 -0.015835 3.25166 4.98795 20.23881 0.043281 -0.052512 0.003912 8.45929 14.77895 20.23881 -0.043281 0.052512 0.003912 7.60447 4.83393 16.88048 0.018546 -0.012573 0.010911 4.10648 14.93297 16.88048 -0.018546 0.012573 0.010911 4.34094 14.74383 12.04174 0.021045 0.016168 -0.042634 7.37001 5.02307 12.04174 -0.021045 -0.016168 -0.042634 7.97144 16.05915 8.50213 0.011075 -0.016716 -0.009001 3.73951 3.70775 8.50213 -0.011075 0.016716 -0.009001 4.24559 3.81626 20.69726 0.044866 0.026221 0.053948 7.46536 15.95064 20.69726 -0.044866 -0.026221 0.053948 6.73575 6.08899 16.45650 0.004851 -0.023736 0.058815 4.97521 13.67790 16.45650 -0.004851 0.023736 0.058815 5.16834 13.51053 12.59072 -0.027759 0.007088 -0.031776 6.54261 6.25637 12.59072 0.027759 -0.007088 -0.031776 3.47588 18.17336 12.44268 -0.081339 -0.003134 0.057455 8.23507 1.59354 12.44268 0.081339 0.003134 0.057455 8.67485 1.28408 16.72145 0.020645 0.014739 0.028475 3.03611 18.48282 16.72145 -0.020645 -0.014739 0.028475 2.32237 8.29001 20.51466 -0.007423 0.014002 -0.020027 9.38859 11.47688 20.51466 0.007423 -0.014002 -0.020027 9.87667 10.94806 8.66171 -0.000255 -0.012143 0.024005 1.83428 8.81884 8.66171 0.000255 0.012143 0.024005 3.94317 19.52339 13.17034 0.205735 0.002881 -0.089066 7.76778 0.24351 13.17034 -0.205735 -0.002881 -0.089066 7.14201 1.28654 16.41441 0.057623 -0.001449 0.011034 4.56894 18.48036 16.41441 -0.057623 0.001449 0.011034 3.64319 8.99919 20.91174 0.010444 -0.001490 0.016707 8.06777 10.76771 20.91174 -0.010444 0.001490 0.016707 8.40822 11.19130 8.24751 0.062315 0.036414 0.031283 3.30274 8.57560 8.24751 -0.062315 -0.036414 0.031283 7.55491 18.91370 8.82675 0.075032 -0.005253 0.036665 4.15604 0.85320 8.82675 -0.075032 0.005253 0.036665 3.80024 1.30258 20.34312 0.011030 0.058771 0.014341 7.91072 18.46431 20.34312 -0.011030 -0.058771 0.014341 6.57024 8.96508 16.95204 0.002711 -0.063683 0.028129 5.14071 10.80182 16.95204 -0.002711 0.063683 0.028129 5.09593 11.06177 12.45154 -0.036672 0.022296 -0.003512 6.61502 8.70513 12.45154 0.036672 -0.022296 -0.003512 8.94206 18.60228 8.21898 -0.045485 0.010252 0.052079 2.76890 1.16462 8.21898 0.045485 -0.010252 0.052079 2.25782 1.10842 20.81003 0.020088 -0.011825 -0.025029 9.45313 18.65847 20.81003 -0.020088 0.011825 -0.025029 7.99214 8.60156 16.35789 -0.083864 0.004266 0.037730 3.71882 11.16534 16.35789 0.083864 -0.004266 0.037730 3.77875 10.45590 13.02513 0.051200 -0.140437 0.022713 7.93220 9.31099 13.02513 -0.051200 0.140437 0.022713 4.78106 15.93755 8.52073 0.011480 0.016264 -0.034544 6.92989 3.82935 8.52073 -0.011480 -0.016264 -0.034544 6.93567 4.11747 20.60261 0.044582 0.016783 0.055856 4.77528 15.64942 20.60261 -0.044582 -0.016783 0.055856 3.83312 5.96983 16.57677 -0.006127 0.002181 -0.002179 7.87783 13.79707 16.57677 0.006127 -0.002181 -0.002179 7.92179 13.83708 12.52631 -0.000156 -0.000732 0.074052 3.78916 5.92982 12.52631 0.000156 0.000732 0.074052 4.81728 16.77899 9.84083 0.016912 0.020509 -0.036972 6.89367 2.98791 9.84083 -0.016912 -0.020509 -0.036972 7.21185 2.90668 19.62046 -0.044215 0.014007 0.016347 4.49911 16.86022 19.62046 0.044215 -0.014007 0.016347 3.82833 6.88695 17.85099 0.041854 0.030330 0.001872 7.88262 12.87995 17.85099 -0.041854 -0.030330 0.001872 8.25353 12.84533 11.35963 -0.004726 -0.022027 -0.013364 3.45743 6.92157 11.35963 0.004726 0.022027 -0.013364 8.25965 5.98139 6.37299 -0.051052 0.019212 -0.003257 3.45130 13.78551 6.37299 0.051052 -0.019212 -0.003257 9.34213 15.95363 14.62011 -0.000025 -0.032661 -0.012541 2.36882 3.81327 14.62011 0.000025 0.032661 -0.012541 9.48847 6.89211 6.77756 -0.001791 -0.040827 0.053810 2.22248 12.87478 6.77756 0.001791 0.040827 0.053810 10.73465 16.68716 14.84282 -0.030877 0.009831 -0.012386 0.97631 3.07974 14.84282 0.030877 -0.009831 -0.012386 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.128483 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.9908447545 eV energy without entropy= -1370.9908447545 energy(sigma->0) = -1370.99084475 d Force = 0.3297691E-01[ 0.185E-01, 0.475E-01] d Energy = 0.3280198E-01 0.175E-03 d Force = 0.2249287E+01[ 0.228E+01, 0.222E+01] d Ewald = 0.2249290E+01-0.317E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.032802 1 .order -0.032977 -0.047473 -0.018481 (g-gl).g = 0.907E-01 g.g = 0.110E+00 gl.gl = 0.190E+00 g(Force) = 0.110E+00 g(Stress)= 0.000E+00 ortho = 0.122E-01 gamma = 0.47753 trial = 0.40951 opt step = 0.67054 (harmonic = 0.67054) maximal distance =0.02000554 next E = -1370.996910 (d E = -0.03887) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.2087934E-02 (-0.3373539E+00) number of electron 1119.9999967 magnetization augmentation part 70.0059339 magnetization free energy = -0.134913467524E+04 energy without entropy= -0.134913467524E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.7203394E-02 (-0.8120845E-02) number of electron 1119.9999967 magnetization augmentation part 70.0076692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0224 1.0224 free energy = -0.134914187863E+04 energy without entropy= -0.134914187863E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4965216E-03 (-0.1937849E-03) number of electron 1119.9999967 magnetization augmentation part 70.0070730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 1.0737 1.7688 free energy = -0.134914138211E+04 energy without entropy= -0.134914138211E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1263858E-03 (-0.1031294E-03) number of electron 1119.9999967 magnetization augmentation part 70.0063523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 2.1591 1.0163 1.0163 free energy = -0.134914125573E+04 energy without entropy= -0.134914125573E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3452296E-05 (-0.2065656E-04) number of electron 1119.9999967 magnetization augmentation part 70.0063523 magnetization free energy = -0.134914125918E+04 energy without entropy= -0.134914125918E+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 -39.5779 2 -39.5779 3 -38.0986 4 -38.0986 5 -39.1921 6 -39.1921 7 -37.7025 8 -37.7025 9 -38.0586 10 -38.0586 11 -36.9726 12 -36.9726 13 -36.7746 14 -36.7746 15 -38.5507 16 -38.5507 17 -41.9147 18 -43.9568 19 -43.4930 20 -41.7827 21 -42.4106 22 -42.4106 23 -41.0386 24 -41.0386 25 -42.2914 26 -42.2914 27 -41.1068 28 -41.1068 29 -40.7029 30 -40.7029 31 -42.8147 32 -42.8147 33 -98.1443 34 -98.1443 35 -97.4217 36 -97.4217 37 -96.1619 38 -96.1619 39 -99.1786 40 -99.1786 41 -98.4306 42 -98.4306 43 -96.1634 44 -96.1634 45 -96.8617 46 -96.8617 47 -98.1427 48 -98.1427 49 -97.1383 50 -97.1383 51 -96.3461 52 -96.3461 53 -96.5138 54 -96.5138 55 -95.8589 56 -95.8589 57 -96.0275 58 -96.0275 59 -95.7087 60 -95.7087 61 -94.2276 62 -94.2276 63 -97.1311 64 -97.1311 65 -77.9541 66 -77.9541 67 -75.9483 68 -75.9483 69 -76.4163 70 -76.4163 71 -77.8611 72 -77.8611 73 -77.7803 74 -77.7803 75 -76.8375 76 -76.8375 77 -75.9513 78 -75.9513 79 -78.6230 80 -78.6230 81 -77.6251 82 -77.6251 83 -76.9568 84 -76.9568 85 -75.7864 86 -75.7864 87 -78.7017 88 -78.7017 89 -77.5990 90 -77.5990 91 -77.2020 92 -77.2020 93 -75.3936 94 -75.3936 95 -79.0070 96 -79.0070 97 -78.3305 98 -78.3305 99 -75.5269 100 -75.5269 101 -76.6436 102 -76.6436 103 -77.6443 104 -77.6443 105 -78.0371 106 -78.0371 107 -76.0952 108 -76.0952 109 -76.4842 110 -76.4842 111 -77.8817 112 -77.8817 113 -77.7704 114 -77.7704 115 -76.9947 116 -76.9947 117 -75.8946 118 -75.8946 119 -78.7385 120 -78.7385 121 -77.7949 122 -77.7949 123 -75.5504 124 -75.5504 125 -76.2091 126 -76.2091 127 -77.4728 128 -77.4728 129 -79.6854 130 -79.6854 131 -78.0168 132 -78.0168 133 -79.4241 134 -79.4241 135 -77.6672 136 -77.6672 137 -78.8154 138 -78.8154 139 -77.0024 140 -77.0024 141 -77.5072 142 -77.5072 143 -77.8903 144 -77.8903 145 -77.4401 146 -77.4401 147 -77.8542 148 -77.8542 149 -75.8701 150 -75.8701 151 -79.4075 152 -79.4075 153 -78.8157 154 -78.8157 155 -76.9800 156 -76.9800 157 -77.7168 158 -77.7168 159 -78.4902 160 -78.4902 161 -78.7153 162 -78.7153 163 -77.2948 164 -77.2948 165 -77.2822 166 -77.2822 167 -78.1343 168 -78.1343 169 -78.8063 170 -78.8063 171 -77.6327 172 -77.6327 173 -42.7687 174 -42.7687 175 -41.6293 176 -41.6293 177 -43.2807 178 -43.2807 179 -41.2224 180 -41.2224 181 -42.1981 182 -42.1981 183 -40.6641 184 -40.6641 185 -43.0124 186 -43.0124 187 -41.0583 188 -41.0583 189 -42.3436 190 -42.3436 191 -39.3366 192 -39.3366 193 -40.8266 194 -40.8266 195 -40.9701 196 -40.9701 197 -41.9917 198 -41.9917 199 -41.2627 200 -41.2627 201 -41.0859 202 -41.0859 203 -41.1177 204 -41.1177 205 -40.8737 206 -40.8737 207 -41.1866 208 -41.1866 209 -39.1568 210 -39.1568 211 -42.8882 212 -42.8882 213 -40.8204 214 -40.8204 215 -41.3602 216 -41.3602 217 -39.2563 218 -39.2563 219 -42.9099 220 -42.9099 221 -42.4789 222 -42.4789 223 -41.0760 224 -41.0760 225 -41.2749 226 -41.2749 227 -42.1866 228 -42.1866 229 -42.2594 230 -42.2594 231 -39.8578 232 -39.8578 233 -41.2923 234 -41.2923 235 -41.8203 236 -41.8203 237 -42.2479 238 -42.2479 239 -41.5134 240 -41.5134 241 -40.9509 242 -40.9509 243 -41.4541 244 -41.4541 245 -42.1345 246 -42.1345 247 -40.0276 248 -40.0276 249 -40.5666 250 -40.5666 251 -41.5631 252 -41.5631 253 -42.2718 254 -42.2718 255 -41.2439 256 -41.2439 257 -42.3123 258 -42.3123 259 -40.8881 260 -40.8881 E-fermi : -1.5264 XC(G=0): -5.0755 alpha+bet : -4.2727 Fermi energy: -1.5263673145 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2973 2.00000 2 -32.2973 2.00000 3 -31.9268 2.00000 4 -31.9268 2.00000 5 -31.2786 2.00000 6 -31.2786 2.00000 7 -30.8151 2.00000 8 -30.8150 2.00000 9 -30.7910 2.00000 10 -30.7910 2.00000 11 -30.4335 2.00000 12 -30.4335 2.00000 13 -29.7094 2.00000 14 -29.7094 2.00000 15 -29.5040 2.00000 16 -29.5040 2.00000 17 -27.6329 2.00000 18 -27.5810 2.00000 19 -26.8271 2.00000 20 -26.7861 2.00000 21 -26.5722 2.00000 22 -26.5589 2.00000 23 -26.5114 2.00000 24 -26.4841 2.00000 25 -25.8468 2.00000 26 -25.7756 2.00000 27 -25.2667 2.00000 28 -25.2014 2.00000 29 -24.5385 2.00000 30 -24.5086 2.00000 31 -24.4827 2.00000 32 -24.4667 2.00000 33 -24.2644 2.00000 34 -24.2397 2.00000 35 -24.2248 2.00000 36 -24.1985 2.00000 37 -23.9815 2.00000 38 -23.9574 2.00000 39 -23.5546 2.00000 40 -23.5342 2.00000 41 -23.5143 2.00000 42 -23.4496 2.00000 43 -23.4405 2.00000 44 -23.4323 2.00000 45 -23.3964 2.00000 46 -23.3791 2.00000 47 -23.3494 2.00000 48 -23.3401 2.00000 49 -23.3220 2.00000 50 -23.3033 2.00000 51 -23.2771 2.00000 52 -23.2660 2.00000 53 -23.1426 2.00000 54 -23.1069 2.00000 55 -22.8560 2.00000 56 -22.8551 2.00000 57 -22.7333 2.00000 58 -22.7262 2.00000 59 -22.7100 2.00000 60 -22.7067 2.00000 61 -22.6966 2.00000 62 -22.6706 2.00000 63 -22.6457 2.00000 64 -22.6279 2.00000 65 -22.5280 2.00000 66 -22.5129 2.00000 67 -22.4778 2.00000 68 -22.4758 2.00000 69 -22.4366 2.00000 70 -22.4275 2.00000 71 -22.4048 2.00000 72 -22.3894 2.00000 73 -22.3419 2.00000 74 -22.3375 2.00000 75 -22.3337 2.00000 76 -22.3252 2.00000 77 -22.3177 2.00000 78 -22.3054 2.00000 79 -22.2938 2.00000 80 -22.2917 2.00000 81 -22.2623 2.00000 82 -22.2599 2.00000 83 -22.2510 2.00000 84 -22.2101 2.00000 85 -22.1527 2.00000 86 -22.1520 2.00000 87 -22.1195 2.00000 88 -22.0941 2.00000 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0.69379 16.68499 0.054706 -0.008375 0.109497 3.82310 19.07310 16.68499 -0.054706 0.008375 0.109497 2.78009 9.17065 20.45063 -0.053361 0.001792 -0.063135 8.93086 10.59625 20.45063 0.053361 -0.001792 -0.063135 9.02964 10.47402 8.51874 0.012408 0.059222 0.037072 2.68131 9.29288 8.51874 -0.012408 -0.059222 0.037072 8.44771 19.30132 8.71172 -0.128099 -0.154662 -0.016724 3.26324 0.46558 8.71172 0.128099 0.154662 -0.016724 3.06478 0.67352 20.39053 -0.101077 -0.029890 -0.047552 8.64618 19.09338 20.39053 0.101077 0.029890 -0.047552 7.45782 9.32699 16.74975 -0.012668 0.005451 -0.031305 4.25313 10.43991 16.74975 0.012668 -0.005451 -0.031305 4.31110 10.53739 12.20498 0.054711 -0.081381 -0.049976 7.39986 9.22951 12.20498 -0.054711 0.081381 -0.049976 5.05966 15.90480 9.46615 0.035992 -0.001294 0.058732 6.65129 3.86209 9.46615 -0.035992 0.001294 0.058732 6.66923 3.74817 19.75011 -0.061937 -0.117460 -0.234868 5.04172 16.01872 19.75011 0.061937 0.117460 -0.234868 3.97543 5.96115 17.54916 0.068046 -0.012217 -0.032720 7.73553 13.80574 17.54916 -0.068046 0.012217 -0.032720 7.84607 13.72661 11.53901 -0.097194 0.040151 -0.164114 3.86489 6.04029 11.53901 0.097194 -0.040151 -0.164114 8.51948 6.91550 6.57509 0.024272 -0.023203 -0.035118 3.19147 12.85139 6.57509 -0.024272 0.023203 -0.035118 9.85430 16.76415 14.37471 0.017606 -0.019445 -0.050150 1.85665 3.00275 14.37471 -0.017606 0.019445 -0.050150 3.90189 18.01810 6.18815 0.022664 -0.039683 0.064280 7.80906 1.74880 6.18815 -0.022664 0.039683 0.064280 3.18728 8.20394 14.38295 -0.040665 -0.039310 -0.002016 8.52367 11.56295 14.38295 0.040665 0.039310 -0.002016 4.60491 19.36854 6.56415 0.004519 -0.004079 0.017811 7.10604 0.39836 6.56415 -0.004519 0.004079 0.017811 3.43152 9.33061 15.43880 0.103029 0.025884 -0.131617 8.27943 10.43628 15.43880 -0.103029 -0.025884 -0.131617 7.92350 8.37409 6.20527 -0.038292 0.026848 0.014666 3.78745 11.39280 6.20527 0.038292 -0.026848 0.014666 9.19620 18.23899 14.42781 0.046112 -0.061506 -0.002809 2.51475 1.52791 14.42781 -0.046112 0.061506 -0.002809 8.33870 9.74319 6.81441 -0.088857 -0.010194 -0.054857 3.37225 10.02371 6.81441 0.088857 0.010194 -0.054857 9.36659 19.48546 15.36472 0.154337 0.031101 -0.099586 2.34436 0.28144 15.36472 -0.154337 -0.031101 -0.099586 8.71217 14.72196 8.92366 -0.004875 0.033079 -0.001183 2.99879 5.04494 8.92366 0.004875 -0.033079 -0.001183 3.25180 4.98779 20.23947 0.069936 -0.085950 -0.013732 8.45915 14.77911 20.23947 -0.069936 0.085950 -0.013732 7.60503 4.83106 16.88173 0.006005 0.000984 0.015699 4.10592 14.93584 16.88173 -0.006005 -0.000984 0.015699 4.34122 14.74420 12.04200 0.027435 0.010917 -0.049597 7.36973 5.02269 12.04200 -0.027435 -0.010917 -0.049597 7.97195 16.05772 8.50204 0.009647 -0.032118 0.013856 3.73900 3.70918 8.50204 -0.009647 0.032118 0.013856 4.24883 3.81974 20.69654 0.099492 -0.046741 0.178041 7.46212 15.94716 20.69654 -0.099492 0.046741 0.178041 6.73686 6.08696 16.45663 0.008159 -0.034880 0.072137 4.97409 13.67993 16.45663 -0.008159 0.034880 0.072137 5.16988 13.51019 12.59096 -0.043129 0.044910 -0.090604 6.54107 6.25671 12.59096 0.043129 -0.044910 -0.090604 3.47690 18.17536 12.44932 -0.080354 0.021711 0.046758 8.23405 1.59154 12.44932 0.080354 -0.021711 0.046758 8.67606 1.28327 16.72507 0.016926 0.006660 0.022870 3.03489 18.48363 16.72507 -0.016926 -0.006660 0.022870 2.32176 8.28946 20.51477 0.006096 0.017216 -0.015522 9.38919 11.47743 20.51477 -0.006096 -0.017216 -0.015522 9.87915 10.94573 8.66350 -0.008745 -0.026701 0.021547 1.83181 8.82116 8.66350 0.008745 0.026701 0.021547 3.93984 19.52927 13.17114 0.221212 0.016746 -0.054190 7.77111 0.23763 13.17114 -0.221212 -0.016746 -0.054190 7.14458 1.28798 16.41620 0.035968 0.007930 0.006407 4.56638 18.47892 16.41620 -0.035968 -0.007930 0.006407 3.64397 8.99958 20.91098 0.014293 -0.012528 0.029192 8.06698 10.76732 20.91098 -0.014293 0.012528 0.029192 8.41278 11.19415 8.24783 0.069824 0.009143 0.036606 3.29817 8.57275 8.24783 -0.069824 -0.009143 0.036606 7.55298 18.91340 8.82953 0.168612 0.044343 0.028802 4.15797 0.85349 8.82953 -0.168612 -0.044343 0.028802 3.79862 1.30532 20.34390 0.049912 0.086324 0.008468 7.91234 18.46158 20.34390 -0.049912 -0.086324 0.008468 6.56913 8.96488 16.95399 0.000985 -0.054477 0.027868 5.14182 10.80202 16.95399 -0.000985 0.054477 0.027868 5.09464 11.06297 12.44984 -0.041834 0.017998 0.005275 6.61632 8.70393 12.44984 0.041834 -0.017998 0.005275 8.93926 18.60239 8.21782 -0.069406 0.061946 0.088823 2.77169 1.16451 8.21782 0.069406 -0.061946 0.088823 2.25714 1.10962 20.80979 0.031788 -0.021083 -0.029325 9.45381 18.65728 20.80979 -0.031788 0.021083 -0.029325 7.98823 8.59938 16.35726 -0.090573 0.034389 0.047644 3.72272 11.16752 16.35726 0.090573 -0.034389 0.047644 3.78262 10.44812 13.02782 0.035988 -0.143867 0.054040 7.92833 9.31878 13.02782 -0.035988 0.143867 0.054040 4.78268 15.93776 8.52148 -0.006661 0.023258 -0.091463 6.92827 3.82914 8.52148 0.006661 -0.023258 -0.091463 6.93680 4.11628 20.60128 0.089130 0.076453 0.194574 4.77415 15.65061 20.60128 -0.089130 -0.076453 0.194574 3.83380 5.97065 16.57672 -0.004300 0.000364 0.008777 7.87716 13.79624 16.57672 0.004300 -0.000364 0.008777 7.92193 13.83701 12.52439 0.010012 0.003419 0.178851 3.78902 5.92989 12.52439 -0.010012 -0.003419 0.178851 4.82040 16.77937 9.84104 0.011018 0.028649 -0.038564 6.89055 2.98753 9.84104 -0.011018 -0.028649 -0.038564 7.21107 2.90622 19.62103 -0.047955 0.017276 0.016076 4.49988 16.86068 19.62103 0.047955 -0.017276 0.016076 3.83299 6.88750 17.85099 0.037364 0.055907 0.010677 7.87796 12.87939 17.85099 -0.037364 -0.055907 0.010677 8.25292 12.84449 11.35987 0.016513 -0.063470 -0.013482 3.45803 6.92241 11.35987 -0.016513 0.063470 -0.013482 8.25652 5.98109 6.37271 -0.048737 0.016808 -0.002716 3.45443 13.78581 6.37271 0.048737 -0.016808 -0.002716 9.34045 15.95510 14.61907 0.002423 -0.035868 -0.011898 2.37050 3.81180 14.61907 -0.002423 0.035868 -0.011898 9.48805 6.88976 6.77513 -0.011224 -0.039988 0.053905 2.22290 12.87714 6.77513 0.011224 0.039988 0.053905 10.73412 16.68785 14.84023 -0.046348 0.009236 -0.017263 0.97683 3.07904 14.84023 0.046348 -0.009236 -0.017263 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.215422 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1370.9967666157 eV energy without entropy= -1370.9967666157 energy(sigma->0) = -1370.99676662 d Force = 0.5937981E-02[ 0.957E-04, 0.118E-01] d Energy = 0.5921861E-02 0.161E-04 d Force = 0.1460820E+01[ 0.147E+01, 0.145E+01] d Ewald = 0.1460820E+01-0.297E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1743182E-01 (-0.3830121E+00) number of electron 1119.9999978 magnetization augmentation part 70.0095671 magnetization free energy = -0.134915868755E+04 energy without entropy= -0.134915868755E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.8153314E-02 (-0.8764639E-02) number of electron 1119.9999978 magnetization augmentation part 70.0080536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9240 0.9240 free energy = -0.134916684086E+04 energy without entropy= -0.134916684086E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3634691E-03 (-0.1680732E-03) number of electron 1119.9999978 magnetization augmentation part 70.0090530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 1.0434 1.8208 free energy = -0.134916647739E+04 energy without entropy= -0.134916647739E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.9757244E-04 (-0.1279753E-03) number of electron 1119.9999978 magnetization augmentation part 70.0098198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 2.0967 0.9550 0.9550 free energy = -0.134916637982E+04 energy without entropy= -0.134916637982E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3316221E-05 (-0.2537932E-04) number of electron 1119.9999978 magnetization augmentation part 70.0098198 magnetization free energy = -0.134916638314E+04 energy without entropy= -0.134916638314E+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 -39.5798 2 -39.5798 3 -38.0925 4 -38.0925 5 -39.1977 6 -39.1977 7 -37.7017 8 -37.7017 9 -38.0559 10 -38.0559 11 -36.9729 12 -36.9729 13 -36.7742 14 -36.7742 15 -38.5540 16 -38.5540 17 -41.9016 18 -43.9607 19 -43.5026 20 -41.7879 21 -42.4055 22 -42.4055 23 -41.0362 24 -41.0362 25 -42.2852 26 -42.2852 27 -41.0963 28 -41.0963 29 -40.7028 30 -40.7028 31 -42.8162 32 -42.8162 33 -98.1445 34 -98.1445 35 -97.4051 36 -97.4051 37 -96.1648 38 -96.1648 39 -99.1729 40 -99.1729 41 -98.4224 42 -98.4224 43 -96.1596 44 -96.1596 45 -96.8536 46 -96.8536 47 -98.1465 48 -98.1465 49 -97.1407 50 -97.1407 51 -96.3447 52 -96.3447 53 -96.5154 54 -96.5154 55 -95.8555 56 -95.8555 57 -96.0233 58 -96.0233 59 -95.7023 60 -95.7023 61 -94.2233 62 -94.2233 63 -97.1357 64 -97.1357 65 -77.9404 66 -77.9404 67 -75.9417 68 -75.9417 69 -76.3961 70 -76.3961 71 -77.8649 72 -77.8649 73 -77.7818 74 -77.7818 75 -76.8292 76 -76.8292 77 -75.9564 78 -75.9564 79 -78.6198 80 -78.6198 81 -77.6282 82 -77.6282 83 -76.9344 84 -76.9344 85 -75.7904 86 -75.7904 87 -78.6967 88 -78.6967 89 -77.6028 90 -77.6028 91 -77.1846 92 -77.1846 93 -75.3954 94 -75.3954 95 -78.9987 96 -78.9987 97 -78.3305 98 -78.3305 99 -75.5252 100 -75.5252 101 -76.6405 102 -76.6405 103 -77.6588 104 -77.6588 105 -78.0257 106 -78.0257 107 -76.0899 108 -76.0899 109 -76.4737 110 -76.4737 111 -77.8831 112 -77.8831 113 -77.7648 114 -77.7648 115 -76.9778 116 -76.9778 117 -75.9003 118 -75.9003 119 -78.7345 120 -78.7345 121 -77.7879 122 -77.7879 123 -75.5510 124 -75.5510 125 -76.2110 126 -76.2110 127 -77.4693 128 -77.4693 129 -79.6898 130 -79.6898 131 -78.0263 132 -78.0263 133 -79.4298 134 -79.4298 135 -77.6545 136 -77.6545 137 -78.8143 138 -78.8143 139 -77.0032 140 -77.0032 141 -77.5043 142 -77.5043 143 -77.8892 144 -77.8892 145 -77.4355 146 -77.4355 147 -77.8481 148 -77.8481 149 -75.8637 150 -75.8637 151 -79.4126 152 -79.4126 153 -78.8105 154 -78.8105 155 -76.9801 156 -76.9801 157 -77.7186 158 -77.7186 159 -78.4842 160 -78.4842 161 -78.7120 162 -78.7120 163 -77.2965 164 -77.2965 165 -77.2827 166 -77.2827 167 -78.1325 168 -78.1325 169 -78.8109 170 -78.8109 171 -77.6283 172 -77.6283 173 -42.7646 174 -42.7646 175 -41.6326 176 -41.6326 177 -43.2831 178 -43.2831 179 -41.2328 180 -41.2328 181 -42.2024 182 -42.2024 183 -40.6475 184 -40.6475 185 -43.0192 186 -43.0192 187 -41.0445 188 -41.0445 189 -42.3372 190 -42.3372 191 -39.3434 192 -39.3434 193 -40.8273 194 -40.8273 195 -40.9643 196 -40.9643 197 -41.9876 198 -41.9876 199 -41.2492 200 -41.2492 201 -41.0855 202 -41.0855 203 -41.1154 204 -41.1154 205 -40.8649 206 -40.8649 207 -41.1790 208 -41.1790 209 -39.1542 210 -39.1542 211 -42.8948 212 -42.8948 213 -40.8116 214 -40.8116 215 -41.3568 216 -41.3568 217 -39.2480 218 -39.2480 219 -42.9125 220 -42.9125 221 -42.4792 222 -42.4792 223 -41.0658 224 -41.0658 225 -41.2697 226 -41.2697 227 -42.1822 228 -42.1822 229 -42.2548 230 -42.2548 231 -39.8602 232 -39.8602 233 -41.2948 234 -41.2948 235 -41.8103 236 -41.8103 237 -42.2485 238 -42.2485 239 -41.5003 240 -41.5003 241 -40.9498 242 -40.9498 243 -41.4532 244 -41.4532 245 -42.1333 246 -42.1333 247 -40.0404 248 -40.0404 249 -40.5655 250 -40.5655 251 -41.5629 252 -41.5629 253 -42.2783 254 -42.2783 255 -41.2361 256 -41.2361 257 -42.3156 258 -42.3156 259 -40.8825 260 -40.8825 E-fermi : -1.5238 XC(G=0): -5.0737 alpha+bet : -4.2727 Fermi energy: -1.5238372308 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2992 2.00000 2 -32.2992 2.00000 3 -31.9322 2.00000 4 -31.9322 2.00000 5 -31.2816 2.00000 6 -31.2816 2.00000 7 -30.8090 2.00000 8 -30.8090 2.00000 9 -30.7883 2.00000 10 -30.7883 2.00000 11 -30.4326 2.00000 12 -30.4326 2.00000 13 -29.7093 2.00000 14 -29.7093 2.00000 15 -29.5035 2.00000 16 -29.5035 2.00000 17 -27.6305 2.00000 18 -27.5789 2.00000 19 -26.8212 2.00000 20 -26.7800 2.00000 21 -26.5757 2.00000 22 -26.5642 2.00000 23 -26.5149 2.00000 24 -26.4891 2.00000 25 -25.8329 2.00000 26 -25.7616 2.00000 27 -25.2596 2.00000 28 -25.1943 2.00000 29 -24.5481 2.00000 30 -24.5085 2.00000 31 -24.4925 2.00000 32 -24.4664 2.00000 33 -24.2661 2.00000 34 -24.2414 2.00000 35 -24.2305 2.00000 36 -24.2036 2.00000 37 -23.9880 2.00000 38 -23.9633 2.00000 39 -23.5517 2.00000 40 -23.5315 2.00000 41 -23.5117 2.00000 42 -23.4483 2.00000 43 -23.4369 2.00000 44 -23.4292 2.00000 45 -23.3924 2.00000 46 -23.3772 2.00000 47 -23.3462 2.00000 48 -23.3372 2.00000 49 -23.3233 2.00000 50 -23.3082 2.00000 51 -23.2742 2.00000 52 -23.2598 2.00000 53 -23.1361 2.00000 54 -23.0999 2.00000 55 -22.8560 2.00000 56 -22.8552 2.00000 57 -22.7249 2.00000 58 -22.7172 2.00000 59 -22.7039 2.00000 60 -22.6994 2.00000 61 -22.6941 2.00000 62 -22.6776 2.00000 63 -22.6379 2.00000 64 -22.6202 2.00000 65 -22.5262 2.00000 66 -22.5139 2.00000 67 -22.4747 2.00000 68 -22.4724 2.00000 69 -22.4335 2.00000 70 -22.4222 2.00000 71 -22.4170 2.00000 72 -22.3891 2.00000 73 -22.3446 2.00000 74 -22.3396 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0.016101 -0.029079 4.31289 10.53203 12.20674 0.045791 -0.075363 -0.053810 7.39806 9.23487 12.20674 -0.045791 0.075363 -0.053810 5.06186 15.90550 9.46577 0.045686 -0.015530 0.062129 6.64909 3.86139 9.46577 -0.045686 0.015530 0.062129 6.66850 3.74672 19.75038 -0.073619 -0.061181 -0.172761 5.04246 16.02018 19.75038 0.073619 0.061181 -0.172761 3.97863 5.96196 17.54888 0.057901 -0.017605 -0.039693 7.73232 13.80494 17.54888 -0.057901 0.017605 -0.039693 7.84584 13.72522 11.53872 -0.092113 0.057625 -0.155140 3.86511 6.04168 11.53872 0.092113 -0.057625 -0.155140 8.51820 6.91411 6.57633 0.027076 -0.015611 -0.027037 3.19275 12.85279 6.57633 -0.027076 0.015611 -0.027037 9.85313 16.76489 14.37208 0.023401 -0.022250 -0.036402 1.85783 3.00201 14.37208 -0.023401 0.022250 -0.036402 3.90426 18.01728 6.18952 0.015305 -0.024223 0.061472 7.80669 1.74962 6.18952 -0.015305 0.024223 0.061472 3.18826 8.20465 14.38195 -0.041784 -0.028705 -0.004441 8.52269 11.56224 14.38195 0.041784 0.028705 -0.004441 4.60658 19.36832 6.56358 -0.001688 -0.000727 0.016736 7.10437 0.39858 6.56358 0.001688 0.000727 0.016736 3.43318 9.33244 15.43532 0.109603 0.033726 -0.109603 8.27777 10.43445 15.43532 -0.109603 -0.033726 -0.109603 7.92351 8.37349 6.20727 -0.034023 0.022523 0.013055 3.78744 11.39340 6.20727 0.034023 -0.022523 0.013055 9.19562 18.23724 14.43132 0.047588 -0.055977 -0.004232 2.51534 1.52966 14.43132 -0.047588 0.055977 -0.004232 8.33841 9.74330 6.81532 -0.078236 -0.005125 -0.045815 3.37254 10.02359 6.81532 0.078236 0.005125 -0.045815 9.37136 19.48980 15.36103 0.140064 0.023131 -0.093477 2.33960 0.27710 15.36103 -0.140064 -0.023131 -0.093477 8.71364 14.72066 8.92352 -0.024582 0.046820 0.009306 2.99731 5.04624 8.92352 0.024582 -0.046820 0.009306 3.25257 4.98687 20.24005 0.052644 -0.068967 -0.013249 8.45838 14.78003 20.24005 -0.052644 0.068967 -0.013249 7.60568 4.82807 16.88317 0.015247 -0.004053 0.005594 4.10527 14.93883 16.88317 -0.015247 0.004053 0.005594 4.34175 14.74469 12.04184 0.028773 0.008324 -0.051502 7.36920 5.02221 12.04184 -0.028773 -0.008324 -0.051502 7.97257 16.05594 8.50208 0.006621 -0.035374 0.023653 3.73838 3.71095 8.50208 -0.006621 0.035374 0.023653 4.25311 3.82296 20.69737 0.082141 -0.026904 0.132076 7.45785 15.94393 20.69737 -0.082141 0.026904 0.132076 6.73810 6.08453 16.45740 0.010017 -0.030121 0.060482 4.97285 13.68236 16.45740 -0.010017 0.030121 0.060482 5.17110 13.51023 12.59041 -0.049255 0.055739 -0.104973 6.53985 6.25666 12.59041 0.049255 -0.055739 -0.104973 3.47727 18.17764 12.45668 -0.079256 0.042917 0.031334 8.23369 1.58926 12.45668 0.079256 -0.042917 0.031334 8.67749 1.28248 16.72907 0.022848 0.001847 0.020905 3.03347 18.48442 16.72907 -0.022848 -0.001847 0.020905 2.32118 8.28904 20.51476 0.012154 0.011626 -0.014041 9.38977 11.47786 20.51476 -0.012154 -0.011626 -0.014041 9.88165 10.94306 8.66556 0.002681 -0.030246 0.022443 1.82930 8.82383 8.66556 -0.002681 0.030246 0.022443 3.93830 19.53556 13.17149 0.219811 0.015502 -0.054054 7.77265 0.23133 13.17149 -0.219811 -0.015502 -0.054054 7.14758 1.28955 16.41814 0.029566 0.002837 0.005583 4.56338 18.47735 16.41814 -0.029566 -0.002837 0.005583 3.64493 8.99988 20.91045 -0.006074 -0.019389 0.022291 8.06603 10.76702 20.91045 0.006074 0.019389 0.022291 8.41817 11.19721 8.24849 0.067064 -0.002028 0.036065 3.29278 8.56969 8.24849 -0.067064 0.002028 0.036065 7.55245 18.91349 8.83270 0.142774 0.039968 0.032946 4.15850 0.85341 8.83270 -0.142774 -0.039968 0.032946 3.79736 1.30894 20.34478 0.026988 0.059867 0.004096 7.91359 18.45796 20.34478 -0.026988 -0.059867 0.004096 6.56797 8.96419 16.95627 0.004413 -0.038989 0.024592 5.14298 10.80271 16.95627 -0.004413 0.038989 0.024592 5.09291 11.06438 12.44811 -0.043545 0.015468 0.012100 6.61804 8.70252 12.44811 0.043545 -0.015468 0.012100 8.93572 18.60304 8.21739 -0.068535 0.069307 0.095380 2.77523 1.16385 8.21739 0.068535 -0.069307 0.095380 2.25672 1.11068 20.80929 0.021775 -0.021371 -0.024500 9.45424 18.65622 20.80929 -0.021775 0.021371 -0.024500 7.98334 8.59740 16.35702 -0.079130 0.040992 0.045577 3.72761 11.16950 16.35702 0.079130 -0.040992 0.045577 3.78698 10.43870 13.03112 0.044148 -0.145482 0.050681 7.92397 9.32820 13.03112 -0.044148 0.145482 0.050681 4.78432 15.93819 8.52146 -0.007683 0.025691 -0.097077 6.92663 3.82871 8.52146 0.007683 -0.025691 -0.097077 6.93877 4.11571 20.60161 0.072030 0.057647 0.142867 4.77218 15.65118 20.60161 -0.072030 -0.057647 0.142867 3.83446 5.97152 16.57675 -0.001923 -0.001482 0.010175 7.87649 13.79538 16.57675 0.001923 0.001482 0.010175 7.92217 13.83697 12.52395 0.011294 0.001140 0.175917 3.78878 5.92993 12.52395 -0.011294 -0.001140 0.175917 4.82377 16.78002 9.84093 0.007168 0.037955 -0.035730 6.88718 2.98688 9.84093 -0.007168 -0.037955 -0.035730 7.20984 2.90589 19.62177 -0.027996 -0.020115 0.001701 4.50111 16.86101 19.62177 0.027996 0.020115 0.001701 3.83820 6.88857 17.85107 0.037600 0.056114 0.010394 7.87276 12.87832 17.85107 -0.037600 -0.056114 0.010394 8.25243 12.84306 11.35999 0.021196 -0.069484 -0.014001 3.45852 6.92384 11.35999 -0.021196 0.069484 -0.014001 8.25281 5.98093 6.37238 -0.044629 0.007791 -0.003909 3.45814 13.78597 6.37238 0.044629 -0.007791 -0.003909 9.33871 15.95631 14.61789 0.009579 -0.028681 -0.015360 2.37224 3.81058 14.61789 -0.009579 0.028681 -0.015360 9.48752 6.88693 6.77307 -0.015959 -0.040652 0.052975 2.22343 12.87996 6.77307 0.015959 0.040652 0.052975 10.73316 16.68866 14.83736 -0.047445 0.008142 -0.016415 0.97779 3.07823 14.83736 0.047445 -0.008142 -0.016415 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000001 -0.026993 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.0230135531 eV energy without entropy= -1371.0230135531 energy(sigma->0) = -1371.02301355 d Force = 0.2611738E-01[ 0.236E-01, 0.286E-01] d Energy = 0.2624694E-01-0.130E-03 d Force =-0.1517295E+02[-0.151E+02,-0.152E+02] d Ewald =-0.1517293E+02-0.157E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026247 1 .order -0.026117 -0.028624 -0.023611 (g-gl).g = 0.164E+00 g.g = 0.156E+00 gl.gl = 0.110E+00 g(Force) = 0.156E+00 g(Stress)= 0.000E+00 ortho = 0.367E-03 gamma = 1.49297 trial = 0.18294 opt step = 0.73177 (harmonic = 1.04458) maximal distance =0.03767415 next E = -1371.078486 (d E = -0.08172) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2477739E-01 (-0.3446171E+01) number of electron 1119.9999987 magnetization augmentation part 70.0192653 magnetization free energy = -0.134914160243E+04 energy without entropy= -0.134914160243E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.7355275E-01 (-0.7919826E-01) number of electron 1119.9999988 magnetization augmentation part 70.0163965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9232 0.9232 free energy = -0.134921515518E+04 energy without entropy= -0.134921515518E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3424844E-02 (-0.1526563E-02) number of electron 1119.9999988 magnetization augmentation part 70.0169056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4206 1.0473 1.7939 free energy = -0.134921173034E+04 energy without entropy= -0.134921173034E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1026963E-02 (-0.1162856E-02) number of electron 1119.9999988 magnetization augmentation part 70.0179147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3314 2.0896 0.9522 0.9522 free energy = -0.134921070337E+04 energy without entropy= -0.134921070337E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.9548428E-05 (-0.2297433E-03) number of electron 1119.9999988 magnetization augmentation part 70.0167127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 2.3917 1.0515 1.0515 0.8159 free energy = -0.134921071292E+04 energy without entropy= -0.134921071292E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5168040E-05 (-0.5976267E-04) number of electron 1119.9999988 magnetization augmentation part 70.0167127 magnetization free energy = -0.134921071809E+04 energy without entropy= -0.134921071809E+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 -39.5886 2 -39.5886 3 -38.0755 4 -38.0755 5 -39.2173 6 -39.2173 7 -37.7033 8 -37.7033 9 -38.0479 10 -38.0479 11 -36.9716 12 -36.9716 13 -36.7690 14 -36.7690 15 -38.5632 16 -38.5632 17 -41.8652 18 -43.9803 19 -43.5371 20 -41.8116 21 -42.3892 22 -42.3892 23 -41.0275 24 -41.0275 25 -42.2688 26 -42.2688 27 -41.0612 28 -41.0612 29 -40.6965 30 -40.6965 31 -42.8214 32 -42.8214 33 -98.1473 34 -98.1473 35 -97.3564 36 -97.3564 37 -96.1682 38 -96.1682 39 -99.1584 40 -99.1584 41 -98.4010 42 -98.4010 43 -96.1475 44 -96.1475 45 -96.8291 46 -96.8291 47 -98.1598 48 -98.1598 49 -97.1502 50 -97.1502 51 -96.3409 52 -96.3409 53 -96.5225 54 -96.5225 55 -95.8468 56 -95.8468 57 -96.0111 58 -96.0111 59 -95.6833 60 -95.6833 61 -94.2054 62 -94.2054 63 -97.1513 64 -97.1513 65 -77.9052 66 -77.9052 67 -75.9224 68 -75.9224 69 -76.3367 70 -76.3367 71 -77.8769 72 -77.8769 73 -77.7845 74 -77.7845 75 -76.8020 76 -76.8020 77 -75.9649 78 -75.9649 79 -78.6111 80 -78.6111 81 -77.6393 82 -77.6393 83 -76.8725 84 -76.8725 85 -75.7974 86 -75.7974 87 -78.6822 88 -78.6822 89 -77.6174 90 -77.6174 91 -77.1334 92 -77.1334 93 -75.3959 94 -75.3959 95 -78.9758 96 -78.9758 97 -78.3321 98 -78.3321 99 -75.5175 100 -75.5175 101 -76.6284 102 -76.6284 103 -77.7035 104 -77.7035 105 -77.9936 106 -77.9936 107 -76.0773 108 -76.0773 109 -76.4465 110 -76.4465 111 -77.8885 112 -77.8885 113 -77.7510 114 -77.7510 115 -76.9252 116 -76.9252 117 -75.9106 118 -75.9106 119 -78.7241 120 -78.7241 121 -77.7650 122 -77.7650 123 -75.5448 124 -75.5448 125 -76.2098 126 -76.2098 127 -77.4622 128 -77.4622 129 -79.7050 130 -79.7050 131 -78.0618 132 -78.0618 133 -79.4496 134 -79.4496 135 -77.6145 136 -77.6145 137 -78.8118 138 -78.8118 139 -77.0059 140 -77.0059 141 -77.4942 142 -77.4942 143 -77.8863 144 -77.8863 145 -77.4240 146 -77.4240 147 -77.8308 148 -77.8308 149 -75.8350 150 -75.8350 151 -79.4302 152 -79.4302 153 -78.7954 154 -78.7954 155 -76.9778 156 -76.9778 157 -77.7217 158 -77.7217 159 -78.4665 160 -78.4665 161 -78.7035 162 -78.7035 163 -77.3012 164 -77.3012 165 -77.2828 166 -77.2828 167 -78.1283 168 -78.1283 169 -78.8284 170 -78.8284 171 -77.6212 172 -77.6212 173 -42.7557 174 -42.7557 175 -41.6498 176 -41.6498 177 -43.2935 178 -43.2935 179 -41.2715 180 -41.2715 181 -42.2216 182 -42.2216 183 -40.5990 184 -40.5990 185 -43.0453 186 -43.0453 187 -41.0003 188 -41.0003 189 -42.3179 190 -42.3179 191 -39.3616 192 -39.3616 193 -40.8289 194 -40.8289 195 -40.9466 196 -40.9466 197 -41.9756 198 -41.9756 199 -41.2054 200 -41.2054 201 -41.0849 202 -41.0849 203 -41.1084 204 -41.1084 205 -40.8383 206 -40.8383 207 -41.1536 208 -41.1536 209 -39.1364 210 -39.1364 211 -42.9153 212 -42.9153 213 -40.7847 214 -40.7847 215 -41.3444 216 -41.3444 217 -39.2126 218 -39.2126 219 -42.9202 220 -42.9202 221 -42.4822 222 -42.4822 223 -41.0349 224 -41.0349 225 -41.2518 226 -41.2518 227 -42.1651 228 -42.1651 229 -42.2427 230 -42.2427 231 -39.8668 232 -39.8668 233 -41.3011 234 -41.3011 235 -41.7783 236 -41.7783 237 -42.2512 238 -42.2512 239 -41.4615 240 -41.4615 241 -40.9457 242 -40.9457 243 -41.4502 244 -41.4502 245 -42.1304 246 -42.1304 247 -40.0783 248 -40.0783 249 -40.5601 250 -40.5601 251 -41.5619 252 -41.5619 253 -42.3006 254 -42.3006 255 -41.2160 256 -41.2160 257 -42.3282 258 -42.3282 259 -40.8686 260 -40.8686 E-fermi : -1.5195 XC(G=0): -5.0765 alpha+bet : -4.2727 Fermi energy: -1.5195027317 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3077 2.00000 2 -32.3077 2.00000 3 -31.9511 2.00000 4 -31.9511 2.00000 5 -31.2902 2.00000 6 -31.2902 2.00000 7 -30.7920 2.00000 8 -30.7920 2.00000 9 -30.7803 2.00000 10 -30.7803 2.00000 11 -30.4337 2.00000 12 -30.4337 2.00000 13 -29.7071 2.00000 14 -29.7071 2.00000 15 -29.4981 2.00000 16 -29.4981 2.00000 17 -27.6245 2.00000 18 -27.5739 2.00000 19 -26.8061 2.00000 20 -26.7645 2.00000 21 -26.5879 2.00000 22 -26.5830 2.00000 23 -26.5272 2.00000 24 -26.5065 2.00000 25 -25.7922 2.00000 26 -25.7204 2.00000 27 -25.2384 2.00000 28 -25.1732 2.00000 29 -24.5710 2.00000 30 -24.5164 2.00000 31 -24.5058 2.00000 32 -24.4634 2.00000 33 -24.2738 2.00000 34 -24.2502 2.00000 35 -24.2491 2.00000 36 -24.2217 2.00000 37 -24.0104 2.00000 38 -23.9838 2.00000 39 -23.5440 2.00000 40 -23.5248 2.00000 41 -23.5046 2.00000 42 -23.4451 2.00000 43 -23.4275 2.00000 44 -23.4214 2.00000 45 -23.3810 2.00000 46 -23.3716 2.00000 47 -23.3416 2.00000 48 -23.3313 2.00000 49 -23.3298 2.00000 50 -23.3259 2.00000 51 -23.2619 2.00000 52 -23.2426 2.00000 53 -23.1155 2.00000 54 -23.0781 2.00000 55 -22.8560 2.00000 56 -22.8559 2.00000 57 -22.7307 2.00000 58 -22.7042 2.00000 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3.26892 0.46356 8.72031 0.032690 0.180543 -0.085519 3.06243 0.68018 20.38739 0.047902 0.077961 -0.016632 8.64852 19.08671 20.38739 -0.047902 -0.077961 -0.016632 7.44962 9.32931 16.74449 -0.107106 -0.094383 -0.006631 4.26134 10.43759 16.74449 0.107106 0.094383 -0.006631 4.31828 10.51594 12.21202 0.018416 -0.049772 -0.078457 7.39267 9.25095 12.21202 -0.018416 0.049772 -0.078457 5.06846 15.90761 9.46462 0.057535 -0.047193 0.076110 6.64249 3.85929 9.46462 -0.057535 0.047193 0.076110 6.66629 3.74237 19.75121 -0.081889 0.135118 0.028190 5.04466 16.02453 19.75121 0.081889 -0.135118 0.028190 3.98824 5.96436 17.54803 0.030394 0.004724 -0.062917 7.72271 13.80253 17.54803 -0.030394 -0.004724 -0.062917 7.84518 13.72105 11.53785 -0.098762 0.088361 -0.113190 3.86577 6.04585 11.53785 0.098762 -0.088361 -0.113190 8.51436 6.90992 6.58003 0.036473 0.008709 -0.019618 3.19659 12.85698 6.58003 -0.036473 -0.008709 -0.019618 9.84961 16.76711 14.36419 0.006319 -0.046121 -0.039803 1.86134 2.99978 14.36419 -0.006319 0.046121 -0.039803 3.91138 18.01481 6.19366 -0.006694 0.023183 0.055115 7.79957 1.75208 6.19366 0.006694 -0.023183 0.055115 3.19120 8.20678 14.37896 -0.045264 0.005830 -0.008860 8.51975 11.56012 14.37896 0.045264 -0.005830 -0.008860 4.61157 19.36766 6.56188 -0.019318 0.009356 0.015820 7.09938 0.39924 6.56188 0.019318 -0.009356 0.015820 3.43817 9.33794 15.42489 0.130338 0.057194 -0.041825 8.27279 10.42896 15.42489 -0.130338 -0.057194 -0.041825 7.92353 8.37169 6.21329 -0.021014 0.008600 0.010994 3.78742 11.39521 6.21329 0.021014 -0.008600 0.010994 9.19385 18.23200 14.44186 0.052177 -0.035576 -0.006320 2.51710 1.53490 14.44186 -0.052177 0.035576 -0.006320 8.33755 9.74364 6.81805 -0.045606 0.010827 -0.014043 3.37340 10.02325 6.81805 0.045606 -0.010827 -0.014043 9.38566 19.50282 15.34996 0.092929 -0.007257 -0.083851 2.32529 0.26408 15.34996 -0.092929 0.007257 -0.083851 8.71807 14.71674 8.92308 -0.083601 0.087364 0.043342 2.99288 5.05016 8.92308 0.083601 -0.087364 0.043342 3.25486 4.98410 20.24178 -0.001530 -0.015666 -0.008433 8.45609 14.78279 20.24178 0.001530 0.015666 -0.008433 7.60762 4.81909 16.88750 0.041679 -0.017224 -0.021721 4.10334 14.94781 16.88750 -0.041679 0.017224 -0.021721 4.34335 14.74615 12.04136 0.033099 0.000249 -0.054583 7.36760 5.02075 12.04136 -0.033099 -0.000249 -0.054583 7.97442 16.05062 8.50218 -0.002071 -0.044589 0.056505 3.73653 3.71628 8.50218 0.002071 0.044589 0.056505 4.26593 3.83265 20.69984 0.023366 0.034475 -0.011535 7.44503 15.93425 20.69984 -0.023366 -0.034475 -0.011535 6.74181 6.07724 16.45971 0.015679 -0.016835 0.030203 4.96914 13.68966 16.45971 -0.015679 0.016835 0.030203 5.17478 13.51036 12.58875 -0.067784 0.088905 -0.147561 6.53618 6.25654 12.58875 0.067784 -0.088905 -0.147561 3.47835 18.18449 12.47876 -0.076344 0.115066 -0.016365 8.23260 1.58241 12.47876 0.076344 -0.115066 -0.016365 8.68176 1.28011 16.74107 0.036932 -0.015390 0.018161 3.02920 18.48679 16.74107 -0.036932 0.015390 0.018161 2.31944 8.28777 20.51470 0.030229 -0.004471 -0.006944 9.39151 11.47913 20.51470 -0.030229 0.004471 -0.006944 9.88918 10.93505 8.67175 0.033800 -0.041610 0.027880 1.82177 8.83184 8.67175 -0.033800 0.041610 0.027880 3.93370 19.55446 13.17255 0.213879 0.010516 -0.052983 7.77726 0.21244 13.17255 -0.213879 -0.010516 -0.052983 7.15658 1.29426 16.42393 0.013709 -0.014273 0.006600 4.55437 18.47264 16.42393 -0.013709 0.014273 0.006600 3.64778 9.00078 20.90885 -0.067752 -0.039763 0.004847 8.06317 10.76612 20.90885 0.067752 0.039763 0.004847 8.43434 11.20638 8.25047 0.062902 -0.037190 0.039236 3.27661 8.56051 8.25047 -0.062902 0.037190 0.039236 7.55086 18.91373 8.84221 0.064886 0.026198 0.048921 4.16009 0.85316 8.84221 -0.064886 -0.026198 0.048921 3.79360 1.31981 20.34744 -0.041270 -0.018905 -0.006690 7.91735 18.44709 20.34744 0.041270 0.018905 -0.006690 6.56451 8.96212 16.96312 0.015638 0.009373 0.017732 5.14645 10.80478 16.96312 -0.015638 -0.009373 0.017732 5.08773 11.06862 12.44291 -0.066191 -0.003837 0.032422 6.62322 8.69828 12.44291 0.066191 0.003837 0.032422 8.92510 18.60501 8.21611 -0.067563 0.091949 0.118623 2.78586 1.16188 8.21611 0.067563 -0.091949 0.118623 2.25544 1.11387 20.80779 -0.009681 -0.021234 -0.006819 9.45552 18.65303 20.80779 0.009681 0.021234 -0.006819 7.96868 8.59146 16.35631 -0.046403 0.062023 0.042744 3.74227 11.17544 16.35631 0.046403 -0.062023 0.042744 3.80007 10.41044 13.04100 0.070599 -0.147429 0.040138 7.91088 9.35646 13.04100 -0.070599 0.147429 0.040138 4.78924 15.93946 8.52141 -0.010534 0.032965 -0.110582 6.92171 3.82743 8.52141 0.010534 -0.032965 -0.110582 6.94468 4.11400 20.60259 0.019549 0.001327 -0.007635 4.76628 15.65290 20.60259 -0.019549 -0.001327 -0.007635 3.83646 5.97412 16.57684 0.006187 -0.006624 0.019696 7.87449 13.79277 16.57684 -0.006187 0.006624 0.019696 7.92289 13.83685 12.52263 0.014908 -0.005679 0.168437 3.78807 5.93005 12.52263 -0.014908 0.005679 0.168437 4.83387 16.78198 9.84058 -0.002514 0.065733 -0.024722 6.87708 2.98492 9.84058 0.002514 -0.065733 -0.024722 7.20614 2.90490 19.62398 0.033620 -0.134826 -0.039426 4.50481 16.86200 19.62398 -0.033620 0.134826 -0.039426 3.85382 6.89179 17.85133 0.039860 0.056681 0.012218 7.85713 12.87511 17.85133 -0.039860 -0.056681 0.012218 8.25097 12.83876 11.36038 0.034527 -0.085791 -0.013563 3.45998 6.92814 11.36038 -0.034527 0.085791 -0.013563 8.24170 5.98044 6.37142 -0.031430 -0.016350 -0.003475 3.46925 13.78646 6.37142 0.031430 0.016350 -0.003475 9.33349 15.95997 14.61432 0.032010 -0.004695 -0.024308 2.37746 3.80693 14.61432 -0.032010 0.004695 -0.024308 9.48592 6.87847 6.76689 -0.031929 -0.041902 0.053597 2.22503 12.88843 6.76689 0.031929 0.041902 0.053597 10.73028 16.69109 14.82875 -0.053258 0.005487 -0.012321 0.98067 3.07580 14.82875 0.053258 -0.005487 -0.012321 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000002 -0.157744 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.0704110409 eV energy without entropy= -1371.0704110409 energy(sigma->0) = -1371.07041104 d Force = 0.4689799E-01[ 0.230E-01, 0.708E-01] d Energy = 0.4739749E-01-0.499E-03 d Force =-0.4520739E+02[-0.450E+02,-0.454E+02] d Ewald =-0.4520693E+02-0.461E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1106678E-01 (-0.7947223E+00) number of electron 1119.9999980 magnetization augmentation part 70.0194417 magnetization free energy = -0.134919964614E+04 energy without entropy= -0.134919964614E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1699372E-01 (-0.1828948E-01) number of electron 1119.9999980 magnetization augmentation part 70.0175464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9299 0.9299 free energy = -0.134921663986E+04 energy without entropy= -0.134921663986E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.7583567E-03 (-0.3499827E-03) number of electron 1119.9999980 magnetization augmentation part 70.0187483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4359 1.0435 1.8282 free energy = -0.134921588150E+04 energy without entropy= -0.134921588150E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2301689E-03 (-0.2567714E-03) number of electron 1119.9999980 magnetization augmentation part 70.0196524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 2.1332 0.9548 0.9548 free energy = -0.134921565134E+04 energy without entropy= -0.134921565134E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1598576E-04 (-0.5411389E-04) number of electron 1119.9999980 magnetization augmentation part 70.0196524 magnetization free energy = -0.134921566732E+04 energy without entropy= -0.134921566732E+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 -39.5935 2 -39.5935 3 -38.0656 4 -38.0656 5 -39.2280 6 -39.2280 7 -37.7034 8 -37.7034 9 -38.0434 10 -38.0434 11 -36.9686 12 -36.9686 13 -36.7653 14 -36.7653 15 -38.5676 16 -38.5676 17 -41.8452 18 -43.9914 19 -43.5545 20 -41.8232 21 -42.3811 22 -42.3811 23 -41.0219 24 -41.0219 25 -42.2600 26 -42.2600 27 -41.0413 28 -41.0413 29 -40.6916 30 -40.6916 31 -42.8240 32 -42.8240 33 -98.1475 34 -98.1475 35 -97.3299 36 -97.3299 37 -96.1685 38 -96.1685 39 -99.1518 40 -99.1518 41 -98.3906 42 -98.3906 43 -96.1400 44 -96.1400 45 -96.8161 46 -96.8161 47 -98.1668 48 -98.1668 49 -97.1561 50 -97.1561 51 -96.3386 52 -96.3386 53 -96.5268 54 -96.5268 55 -95.8420 56 -95.8420 57 -96.0046 58 -96.0046 59 -95.6726 60 -95.6726 61 -94.1949 62 -94.1949 63 -97.1602 64 -97.1602 65 -77.8857 66 -77.8857 67 -75.9098 68 -75.9098 69 -76.3066 70 -76.3066 71 -77.8850 72 -77.8850 73 -77.7887 74 -77.7887 75 -76.7869 76 -76.7869 77 -75.9702 78 -75.9702 79 -78.6079 80 -78.6079 81 -77.6430 82 -77.6430 83 -76.8357 84 -76.8357 85 -75.7980 86 -75.7980 87 -78.6773 88 -78.6773 89 -77.6216 90 -77.6216 91 -77.1044 92 -77.1044 93 -75.3940 94 -75.3940 95 -78.9651 96 -78.9651 97 -78.3342 98 -78.3342 99 -75.5123 100 -75.5123 101 -76.6234 102 -76.6234 103 -77.7270 104 -77.7270 105 -77.9778 106 -77.9778 107 -76.0650 108 -76.0650 109 -76.4265 110 -76.4265 111 -77.8917 112 -77.8917 113 -77.7426 114 -77.7426 115 -76.8997 116 -76.8997 117 -75.9168 118 -75.9168 119 -78.7190 120 -78.7190 121 -77.7570 122 -77.7570 123 -75.5439 124 -75.5439 125 -76.2133 126 -76.2133 127 -77.4587 128 -77.4587 129 -79.7145 130 -79.7145 131 -78.0760 132 -78.0760 133 -79.4627 134 -79.4627 135 -77.5941 136 -77.5941 137 -78.8105 138 -78.8105 139 -77.0035 140 -77.0035 141 -77.4888 142 -77.4888 143 -77.8837 144 -77.8837 145 -77.4150 146 -77.4150 147 -77.8170 148 -77.8170 149 -75.8200 150 -75.8200 151 -79.4380 152 -79.4380 153 -78.7877 154 -78.7877 155 -76.9760 156 -76.9760 157 -77.7232 158 -77.7232 159 -78.4564 160 -78.4564 161 -78.6992 162 -78.6992 163 -77.3022 164 -77.3022 165 -77.2811 166 -77.2811 167 -78.1266 168 -78.1266 169 -78.8382 170 -78.8382 171 -77.6113 172 -77.6113 173 -42.7531 174 -42.7531 175 -41.6574 176 -41.6574 177 -43.3004 178 -43.3004 179 -41.2893 180 -41.2893 181 -42.2328 182 -42.2328 183 -40.5735 184 -40.5735 185 -43.0599 186 -43.0599 187 -40.9740 188 -40.9740 189 -42.3095 190 -42.3095 191 -39.3686 192 -39.3686 193 -40.8292 194 -40.8292 195 -40.9371 196 -40.9371 197 -41.9698 198 -41.9698 199 -41.1812 200 -41.1812 201 -41.0827 202 -41.0827 203 -41.1039 204 -41.1039 205 -40.8221 206 -40.8221 207 -41.1376 208 -41.1376 209 -39.1258 210 -39.1258 211 -42.9259 212 -42.9259 213 -40.7699 214 -40.7699 215 -41.3334 216 -41.3334 217 -39.1932 218 -39.1932 219 -42.9228 220 -42.9228 221 -42.4841 222 -42.4841 223 -41.0177 224 -41.0177 225 -41.2423 226 -41.2423 227 -42.1529 228 -42.1529 229 -42.2352 230 -42.2352 231 -39.8679 232 -39.8679 233 -41.3019 234 -41.3019 235 -41.7616 236 -41.7616 237 -42.2523 238 -42.2523 239 -41.4415 240 -41.4415 241 -40.9421 242 -40.9421 243 -41.4482 244 -41.4482 245 -42.1285 246 -42.1285 247 -40.0960 248 -40.0960 249 -40.5557 250 -40.5557 251 -41.5619 252 -41.5619 253 -42.3130 254 -42.3130 255 -41.2040 256 -41.2040 257 -42.3349 258 -42.3349 259 -40.8590 260 -40.8590 E-fermi : -1.5153 XC(G=0): -5.0784 alpha+bet : -4.2727 Fermi energy: -1.5152987029 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3126 2.00000 2 -32.3126 2.00000 3 -31.9616 2.00000 4 -31.9616 2.00000 5 -31.2943 2.00000 6 -31.2943 2.00000 7 -30.7821 2.00000 8 -30.7821 2.00000 9 -30.7758 2.00000 10 -30.7758 2.00000 11 -30.4337 2.00000 12 -30.4337 2.00000 13 -29.7037 2.00000 14 -29.7037 2.00000 15 -29.4944 2.00000 16 -29.4944 2.00000 17 -27.6219 2.00000 18 -27.5718 2.00000 19 -26.7988 2.00000 20 -26.7571 2.00000 21 -26.5933 2.00000 22 -26.5929 2.00000 23 -26.5323 2.00000 24 -26.5161 2.00000 25 -25.7695 2.00000 26 -25.6975 2.00000 27 -25.2275 2.00000 28 -25.1624 2.00000 29 -24.5812 2.00000 30 -24.5270 2.00000 31 -24.5025 2.00000 32 -24.4600 2.00000 33 -24.2794 2.00000 34 -24.2608 2.00000 35 -24.2547 2.00000 36 -24.2315 2.00000 37 -24.0222 2.00000 38 -23.9947 2.00000 39 -23.5402 2.00000 40 -23.5210 2.00000 41 -23.5012 2.00000 42 -23.4443 2.00000 43 -23.4224 2.00000 44 -23.4183 2.00000 45 -23.3758 2.00000 46 -23.3693 2.00000 47 -23.3467 2.00000 48 -23.3359 2.00000 49 -23.3303 2.00000 50 -23.3260 2.00000 51 -23.2545 2.00000 52 -23.2342 2.00000 53 -23.1035 2.00000 54 -23.0655 2.00000 55 -22.8567 2.00000 56 -22.8564 2.00000 57 -22.7419 2.00000 58 -22.7151 2.00000 59 -22.6835 2.00000 60 -22.6739 2.00000 61 -22.6623 2.00000 62 -22.6438 2.00000 63 -22.6077 2.00000 64 -22.5897 2.00000 65 -22.5172 2.00000 66 -22.5127 2.00000 67 -22.4906 2.00000 68 -22.4573 2.00000 69 -22.4528 2.00000 70 -22.4319 2.00000 71 -22.4027 2.00000 72 -22.3840 2.00000 73 -22.3789 2.00000 74 -22.3583 2.00000 75 -22.3537 2.00000 76 -22.3470 2.00000 77 -22.3314 2.00000 78 -22.3072 2.00000 79 -22.3063 2.00000 80 -22.2905 2.00000 81 -22.2797 2.00000 82 -22.2637 2.00000 83 -22.2526 2.00000 84 -22.2050 2.00000 85 -22.1453 2.00000 86 -22.1447 2.00000 87 -22.0854 2.00000 88 -22.0584 2.00000 89 -21.9618 2.00000 90 -21.9612 2.00000 91 -21.9454 2.00000 92 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16.68821 -0.041590 -0.056789 0.071156 2.78035 9.16524 20.44968 0.046821 0.092923 -0.096006 8.93061 10.60166 20.44968 -0.046821 -0.092923 -0.096006 9.03909 10.47174 8.51880 -0.031068 0.146618 0.032889 2.67186 9.29515 8.51880 0.031068 -0.146618 0.032889 8.43999 19.30406 8.72340 0.004964 -0.182229 -0.112219 3.27096 0.46284 8.72340 -0.004964 0.182229 -0.112219 3.06159 0.68258 20.38625 0.098641 0.125295 -0.009512 8.64936 19.08432 20.38625 -0.098641 -0.125295 -0.009512 7.44666 9.33014 16.74259 -0.145119 -0.134017 0.006882 4.26429 10.43675 16.74259 0.145119 0.134017 0.006882 4.32086 10.50823 12.21456 0.016803 -0.034990 -0.088574 7.39009 9.25867 12.21456 -0.016803 0.034990 -0.088574 5.07162 15.90862 9.46406 0.066060 -0.064199 0.074251 6.63933 3.85828 9.46406 -0.066060 0.064199 0.074251 6.66523 3.74028 19.75161 -0.089585 0.238427 0.117068 5.04572 16.02661 19.75161 0.089585 -0.238427 0.117068 3.99285 5.96552 17.54763 0.024818 0.015063 -0.063920 7.71810 13.80138 17.54763 -0.024818 -0.015063 -0.063920 7.84486 13.71905 11.53744 -0.102029 0.100638 -0.099902 3.86609 6.04785 11.53744 0.102029 -0.100638 -0.099902 8.51252 6.90791 6.58180 0.036387 0.023953 -0.008477 3.19843 12.85899 6.58180 -0.036387 -0.023953 -0.008477 9.84792 16.76818 14.36040 -0.005475 -0.062539 -0.033693 1.86303 2.99872 14.36040 0.005475 0.062539 -0.033693 3.91480 18.01363 6.19564 -0.017256 0.046169 0.051671 7.79615 1.75326 6.19564 0.017256 -0.046169 0.051671 3.19261 8.20780 14.37753 -0.046567 0.020289 -0.011209 8.51834 11.55910 14.37753 0.046567 -0.020289 -0.011209 4.61397 19.36734 6.56106 -0.028168 0.013863 0.015286 7.09698 0.39956 6.56106 0.028168 -0.013863 0.015286 3.44056 9.34057 15.41989 0.140722 0.068996 -0.008178 8.27040 10.42632 15.41989 -0.140722 -0.068996 -0.008178 7.92354 8.37083 6.21617 -0.014899 0.002783 0.010090 3.78741 11.39607 6.21617 0.014899 -0.002783 0.010090 9.19301 18.22948 14.44691 0.054405 -0.024214 -0.006930 2.51794 1.53742 14.44691 -0.054405 0.024214 -0.006930 8.33714 9.74380 6.81935 -0.030756 0.018432 0.000711 3.37381 10.02309 6.81935 0.030756 -0.018432 0.000711 9.39252 19.50906 15.34464 0.066216 -0.025119 -0.085273 2.31843 0.25784 15.34464 -0.066216 0.025119 -0.085273 8.72020 14.71486 8.92286 -0.111620 0.106737 0.059654 2.99075 5.05203 8.92286 0.111620 -0.106737 0.059654 3.25596 4.98278 20.24260 -0.028527 0.010662 -0.006100 8.45499 14.78412 20.24260 0.028527 -0.010662 -0.006100 7.60854 4.81478 16.88958 0.053594 -0.023526 -0.035014 4.10241 14.95211 16.88958 -0.053594 0.023526 -0.035014 4.34411 14.74685 12.04113 0.034970 -0.003236 -0.056273 7.36684 5.02005 12.04113 -0.034970 0.003236 -0.056273 7.97531 16.04806 8.50224 -0.006179 -0.049558 0.072862 3.73564 3.71883 8.50224 0.006179 0.049558 0.072862 4.27208 3.83730 20.70102 -0.008118 0.063333 -0.083967 7.43888 15.92960 20.70102 0.008118 -0.063333 -0.083967 6.74359 6.07374 16.46082 0.018199 -0.010424 0.015474 4.96736 13.69316 16.46082 -0.018199 0.010424 0.015474 5.17654 13.51042 12.58795 -0.076615 0.104756 -0.168480 6.53441 6.25648 12.58795 0.076615 -0.104756 -0.168480 3.47887 18.18777 12.48935 -0.075016 0.154222 -0.039779 8.23208 1.57913 12.48935 0.075016 -0.154222 -0.039779 8.68380 1.27897 16.74682 0.043340 -0.024865 0.016249 3.02715 18.48792 16.74682 -0.043340 0.024865 0.016249 2.31860 8.28716 20.51467 0.039530 -0.010845 -0.003744 9.39235 11.47974 20.51467 -0.039530 0.010845 -0.003744 9.89279 10.93121 8.67473 0.047386 -0.047331 0.029949 1.81816 8.83569 8.67473 -0.047386 0.047331 0.029949 3.93149 19.56352 13.17307 0.210203 0.006352 -0.055084 7.77947 0.20338 13.17307 -0.210203 -0.006352 -0.055084 7.16090 1.29652 16.42672 0.005143 -0.022161 0.006376 4.55006 18.47038 16.42672 -0.005143 0.022161 0.006376 3.64915 9.00120 20.90808 -0.098228 -0.049679 -0.004207 8.06180 10.76569 20.90808 0.098228 0.049679 -0.004207 8.44210 11.21078 8.25141 0.061019 -0.055798 0.040635 3.26885 8.55611 8.25141 -0.061019 0.055798 0.040635 7.55009 18.91385 8.84677 0.027364 0.019352 0.056289 4.16086 0.85305 8.84677 -0.027364 -0.019352 0.056289 3.79180 1.32502 20.34871 -0.074809 -0.057848 -0.013111 7.91915 18.44187 20.34871 0.074809 0.057848 -0.013111 6.56284 8.96113 16.96641 0.023377 0.034074 0.012692 5.14811 10.80577 16.96641 -0.023377 -0.034074 0.012692 5.08524 11.07065 12.44042 -0.085655 -0.019781 0.040642 6.62571 8.69625 12.44042 0.085655 0.019781 0.040642 8.92000 18.60596 8.21550 -0.067412 0.103117 0.130045 2.79095 1.16094 8.21550 0.067412 -0.103117 0.130045 2.25482 1.11540 20.80707 -0.024476 -0.021450 0.000752 9.45613 18.65150 20.80707 0.024476 0.021450 0.000752 7.96164 8.58861 16.35596 -0.031605 0.074353 0.041631 3.74931 11.17828 16.35596 0.031605 -0.074353 0.041631 3.80635 10.39689 13.04574 0.084390 -0.146280 0.031556 7.90460 9.37001 13.04574 -0.084390 0.146280 0.031556 4.79160 15.94008 8.52139 -0.011912 0.036505 -0.116892 6.91935 3.82682 8.52139 0.011912 -0.036505 -0.116892 6.94751 4.11318 20.60307 -0.006068 -0.025681 -0.079127 4.76344 15.65372 20.60307 0.006068 0.025681 -0.079127 3.83742 5.97537 16.57688 0.010337 -0.008940 0.025054 7.87354 13.79152 16.57688 -0.010337 0.008940 0.025054 7.92323 13.83679 12.52200 0.016638 -0.009055 0.164673 3.78772 5.93010 12.52200 -0.016638 0.009055 0.164673 4.83871 16.78292 9.84041 -0.007556 0.079243 -0.019673 6.87224 2.98398 9.84041 0.007556 -0.079243 -0.019673 7.20436 2.90443 19.62504 0.064311 -0.191934 -0.059582 4.50659 16.86247 19.62504 -0.064311 0.191934 -0.059582 3.86131 6.89333 17.85145 0.040296 0.056570 0.012269 7.84964 12.87357 17.85145 -0.040296 -0.056570 0.012269 8.25027 12.83669 11.36057 0.040760 -0.093362 -0.013406 3.46068 6.93021 11.36057 -0.040760 0.093362 -0.013406 8.23637 5.98021 6.37096 -0.024511 -0.026698 -0.003391 3.47458 13.78669 6.37096 0.024511 0.026698 -0.003391 9.33099 15.96172 14.61261 0.041219 0.004472 -0.027525 2.37996 3.80517 14.61261 -0.041219 -0.004472 -0.027525 9.48515 6.87441 6.76392 -0.041667 -0.042320 0.053352 2.22580 12.89249 6.76392 0.041667 0.042320 0.053352 10.72890 16.69226 14.82461 -0.053596 0.003848 -0.009116 0.98206 3.07464 14.82461 0.053596 -0.003848 -0.009116 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000002 -0.133122 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.0766630773 eV energy without entropy= -1371.0766630773 energy(sigma->0) = -1371.07666308 d Force = 0.5985426E-02[ 0.955E-03, 0.110E-01] d Energy = 0.6252036E-02-0.267E-03 d Force =-0.2152162E+02[-0.215E+02,-0.216E+02] d Ewald =-0.2152155E+02-0.629E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1302805E-01 (-0.1023545E+01) number of electron 1119.9999969 magnetization augmentation part 70.0317719 magnetization free energy = -0.134922867939E+04 energy without entropy= -0.134922867939E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2245875E-01 (-0.2490427E-01) number of electron 1119.9999969 magnetization augmentation part 70.0289771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9985 0.9985 free energy = -0.134925113814E+04 energy without entropy= -0.134925113814E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1239133E-02 (-0.5474398E-03) number of electron 1119.9999969 magnetization augmentation part 70.0292150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 1.0840 1.7478 free energy = -0.134924989900E+04 energy without entropy= -0.134924989900E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3076128E-03 (-0.3087916E-03) number of electron 1119.9999969 magnetization augmentation part 70.0301895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 2.1033 1.0141 1.0141 free energy = -0.134924959139E+04 energy without entropy= -0.134924959139E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.3765177E-05 (-0.6347058E-04) number of electron 1119.9999969 magnetization augmentation part 70.0301895 magnetization free energy = -0.134924959516E+04 energy without entropy= -0.134924959516E+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 -39.6004 2 -39.6004 3 -38.0562 4 -38.0562 5 -39.2360 6 -39.2360 7 -37.6957 8 -37.6957 9 -38.0488 10 -38.0488 11 -36.9627 12 -36.9627 13 -36.7585 14 -36.7585 15 -38.5780 16 -38.5780 17 -41.8267 18 -44.0248 19 -43.5548 20 -41.8164 21 -42.3758 22 -42.3758 23 -41.0039 24 -41.0039 25 -42.2691 26 -42.2691 27 -41.0239 28 -41.0239 29 -40.6985 30 -40.6985 31 -42.8193 32 -42.8193 33 -98.1579 34 -98.1579 35 -97.3078 36 -97.3078 37 -96.1743 38 -96.1743 39 -99.1490 40 -99.1490 41 -98.3882 42 -98.3882 43 -96.1274 44 -96.1274 45 -96.8077 46 -96.8077 47 -98.1706 48 -98.1706 49 -97.1629 50 -97.1629 51 -96.3371 52 -96.3371 53 -96.5227 54 -96.5227 55 -95.8239 56 -95.8239 57 -95.9995 58 -95.9995 59 -95.6599 60 -95.6599 61 -94.1855 62 -94.1855 63 -97.1659 64 -97.1659 65 -77.8989 66 -77.8989 67 -75.8966 68 -75.8966 69 -76.3228 70 -76.3228 71 -77.8803 72 -77.8803 73 -77.7938 74 -77.7938 75 -76.7531 76 -76.7531 77 -75.9704 78 -75.9704 79 -78.5858 80 -78.5858 81 -77.6551 82 -77.6551 83 -76.8220 84 -76.8220 85 -75.8260 86 -75.8260 87 -78.6698 88 -78.6698 89 -77.6241 90 -77.6241 91 -77.0839 92 -77.0839 93 -75.3978 94 -75.3978 95 -78.9951 96 -78.9951 97 -78.3098 98 -78.3098 99 -75.5119 100 -75.5119 101 -76.6176 102 -76.6176 103 -77.7015 104 -77.7015 105 -77.9817 106 -77.9817 107 -76.0563 108 -76.0563 109 -76.4264 110 -76.4264 111 -77.9035 112 -77.9035 113 -77.7613 114 -77.7613 115 -76.8749 116 -76.8749 117 -75.9024 118 -75.9024 119 -78.7010 120 -78.7010 121 -77.7558 122 -77.7558 123 -75.5295 124 -75.5295 125 -76.1650 126 -76.1650 127 -77.4896 128 -77.4896 129 -79.7169 130 -79.7169 131 -78.0875 132 -78.0875 133 -79.4854 134 -79.4854 135 -77.5841 136 -77.5841 137 -78.8180 138 -78.8180 139 -76.9917 140 -76.9917 141 -77.4734 142 -77.4734 143 -77.8900 144 -77.8900 145 -77.4242 146 -77.4242 147 -77.8076 148 -77.8076 149 -75.8169 150 -75.8169 151 -79.4526 152 -79.4526 153 -78.7888 154 -78.7888 155 -76.9715 156 -76.9715 157 -77.7302 158 -77.7302 159 -78.4351 160 -78.4351 161 -78.6954 162 -78.6954 163 -77.2831 164 -77.2831 165 -77.2739 166 -77.2739 167 -78.1170 168 -78.1170 169 -78.8482 170 -78.8482 171 -77.6170 172 -77.6170 173 -42.7700 174 -42.7700 175 -41.6681 176 -41.6681 177 -43.3066 178 -43.3066 179 -41.2850 180 -41.2850 181 -42.2640 182 -42.2640 183 -40.5443 184 -40.5443 185 -43.0804 186 -43.0804 187 -40.9727 188 -40.9727 189 -42.3498 190 -42.3498 191 -39.3651 192 -39.3651 193 -40.8141 194 -40.8141 195 -40.9369 196 -40.9369 197 -41.9934 198 -41.9934 199 -41.1819 200 -41.1819 201 -41.0687 202 -41.0687 203 -41.1622 204 -41.1622 205 -40.8612 206 -40.8612 207 -41.1306 208 -41.1306 209 -39.1110 210 -39.1110 211 -42.9430 212 -42.9430 213 -40.7557 214 -40.7557 215 -41.3264 216 -41.3264 217 -39.1914 218 -39.1914 219 -42.9636 220 -42.9636 221 -42.5052 222 -42.5052 223 -41.0344 224 -41.0344 225 -41.2647 226 -41.2647 227 -42.1354 228 -42.1354 229 -42.2818 230 -42.2818 231 -39.8658 232 -39.8658 233 -41.3228 234 -41.3228 235 -41.7202 236 -41.7202 237 -42.2245 238 -42.2245 239 -41.4428 240 -41.4428 241 -40.9466 242 -40.9466 243 -41.4057 244 -41.4057 245 -42.1144 246 -42.1144 247 -40.0407 248 -40.0407 249 -40.5383 250 -40.5383 251 -41.5290 252 -41.5290 253 -42.3167 254 -42.3167 255 -41.2106 256 -41.2106 257 -42.3503 258 -42.3503 259 -40.8626 260 -40.8626 E-fermi : -1.5116 XC(G=0): -5.0796 alpha+bet : -4.2727 Fermi energy: -1.5115688349 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3194 2.00000 2 -32.3194 2.00000 3 -31.9693 2.00000 4 -31.9693 2.00000 5 -31.3042 2.00000 6 -31.3042 2.00000 7 -30.7811 2.00000 8 -30.7811 2.00000 9 -30.7727 2.00000 10 -30.7727 2.00000 11 -30.4258 2.00000 12 -30.4258 2.00000 13 -29.6974 2.00000 14 -29.6974 2.00000 15 -29.4875 2.00000 16 -29.4875 2.00000 17 -27.6148 2.00000 18 -27.5646 2.00000 19 -26.8017 2.00000 20 -26.7597 2.00000 21 -26.6011 2.00000 22 -26.5947 2.00000 23 -26.5410 2.00000 24 -26.5186 2.00000 25 -25.7464 2.00000 26 -25.6742 2.00000 27 -25.2149 2.00000 28 -25.1479 2.00000 29 -24.5809 2.00000 30 -24.5264 2.00000 31 -24.5115 2.00000 32 -24.4688 2.00000 33 -24.2881 2.00000 34 -24.2851 2.00000 35 -24.2637 2.00000 36 -24.2553 2.00000 37 -24.0481 2.00000 38 -24.0199 2.00000 39 -23.5473 2.00000 40 -23.5180 2.00000 41 -23.4879 2.00000 42 -23.4470 2.00000 43 -23.4249 2.00000 44 -23.4206 2.00000 45 -23.3807 2.00000 46 -23.3683 2.00000 47 -23.3537 2.00000 48 -23.3469 2.00000 49 -23.3232 2.00000 50 -23.3179 2.00000 51 -23.2799 2.00000 52 -23.2666 2.00000 53 -23.0813 2.00000 54 -23.0419 2.00000 55 -22.8325 2.00000 56 -22.8325 2.00000 57 -22.7456 2.00000 58 -22.7194 2.00000 59 -22.6774 2.00000 60 -22.6699 2.00000 61 -22.6662 2.00000 62 -22.6549 2.00000 63 -22.6145 2.00000 64 -22.5981 2.00000 65 -22.5035 2.00000 66 -22.4959 2.00000 67 -22.4842 2.00000 68 -22.4783 2.00000 69 -22.4538 2.00000 70 -22.4300 2.00000 71 -22.4061 2.00000 72 -22.3833 2.00000 73 -22.3771 2.00000 74 -22.3583 2.00000 75 -22.3563 2.00000 76 -22.3486 2.00000 77 -22.3363 2.00000 78 -22.3233 2.00000 79 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-0.011101 -0.002093 6.63511 3.85800 9.46440 -0.009292 0.011101 -0.002093 6.66297 3.74103 19.75350 -0.013786 0.082844 0.044333 5.04798 16.02587 19.75350 0.013786 -0.082844 0.044333 3.99810 5.96695 17.54640 0.009477 0.063143 -0.014812 7.71285 13.79995 17.54640 -0.009477 -0.063143 -0.014812 7.84324 13.71816 11.53574 -0.013725 0.021079 0.026701 3.86771 6.04873 11.53574 0.013725 -0.021079 0.026701 8.51100 6.90605 6.58360 0.002692 0.001692 -0.017149 3.19995 12.86084 6.58360 -0.002692 -0.001692 -0.017149 9.84604 16.76854 14.35592 -0.004395 -0.038014 -0.042939 1.86491 2.99836 14.35592 0.004395 0.038014 -0.042939 3.91825 18.01294 6.19841 -0.008293 -0.008071 0.045827 7.79271 1.75396 6.19841 0.008293 0.008071 0.045827 3.19354 8.20915 14.37585 -0.044874 0.012368 -0.017995 8.51742 11.55775 14.37585 0.044874 -0.012368 -0.017995 4.61619 19.36717 6.56037 -0.020184 0.016717 0.016886 7.09476 0.39972 6.56037 0.020184 -0.016717 0.016886 3.44488 9.34426 15.41442 0.117293 0.065377 -0.052292 8.26607 10.42264 15.41442 -0.117293 -0.065377 -0.052292 7.92337 8.36993 6.21939 0.007492 -0.048120 0.012119 3.78758 11.39696 6.21939 -0.007492 0.048120 0.012119 9.19278 18.22648 14.45225 0.043524 0.026955 -0.006325 2.51817 1.54042 14.45225 -0.043524 -0.026955 -0.006325 8.33631 9.74421 6.82077 -0.019847 0.014150 0.007353 3.37464 10.02269 6.82077 0.019847 -0.014150 0.007353 9.40071 19.51545 15.33788 0.057368 -0.024182 -0.041972 2.31024 0.25145 15.33788 -0.057368 0.024182 -0.041972 8.72108 14.71418 8.92339 -0.037256 0.035217 0.022871 2.98987 5.05271 8.92339 0.037256 -0.035217 0.022871 3.25678 4.98149 20.24342 -0.043381 0.023661 -0.001716 8.45417 14.78541 20.24342 0.043381 -0.023661 -0.001716 7.61021 4.80987 16.89137 0.049509 -0.015029 -0.036816 4.10074 14.95703 16.89137 -0.049509 0.015029 -0.036816 4.34537 14.74756 12.04018 0.029298 -0.008034 -0.042245 7.36558 5.01934 12.04018 -0.029298 0.008034 -0.042245 7.97618 16.04470 8.50320 -0.005821 -0.004806 0.024494 3.73477 3.72219 8.50320 0.005821 0.004806 0.024494 4.27857 3.84307 20.70124 0.009742 0.037017 -0.043324 7.43238 15.92383 20.70124 -0.009742 -0.037017 -0.043324 6.74573 6.06986 16.46220 0.021916 -0.011380 0.011849 4.96522 13.69704 16.46220 -0.021916 0.011380 0.011849 5.17747 13.51180 12.58499 -0.052279 0.023135 -0.027238 6.53348 6.25510 12.58499 0.052279 -0.023135 -0.027238 3.47849 18.19322 12.50021 -0.084918 0.048719 -0.032249 8.23246 1.57367 12.50021 0.084918 -0.048719 -0.032249 8.68654 1.27744 16.75320 0.065185 -0.016256 0.018186 3.02441 18.48945 16.75320 -0.065185 0.016256 0.018186 2.31820 8.28637 20.51459 0.059993 0.019486 -0.008858 9.39275 11.48053 20.51459 -0.059993 -0.019486 -0.008858 9.89725 10.92649 8.67829 0.063441 -0.041752 0.032816 1.81370 8.84040 8.67829 -0.063441 0.041752 0.032816 3.93175 19.57332 13.17292 0.188227 -0.025260 -0.083556 7.77920 0.19358 13.17292 -0.188227 0.025260 -0.083556 7.16559 1.29867 16.42978 0.001178 -0.025485 0.007630 4.54536 18.46823 16.42978 -0.001178 0.025485 0.007630 3.64939 9.00104 20.90721 -0.097056 -0.051852 -0.004155 8.06157 10.76585 20.90721 0.097056 0.051852 -0.004155 8.45119 11.21481 8.25294 0.014487 0.010233 0.019877 3.25976 8.55209 8.25294 -0.014487 -0.010233 0.019877 7.54961 18.91422 8.85237 -0.044298 -0.011900 0.062634 4.16134 0.85268 8.85237 0.044298 0.011900 0.062634 3.78893 1.32989 20.34991 -0.000220 0.004451 -0.020971 7.92202 18.43700 20.34991 0.000220 -0.004451 -0.020971 6.56135 8.96049 16.97009 -0.069187 0.008735 0.029152 5.14960 10.80640 16.97009 0.069187 -0.008735 0.029152 5.08150 11.07258 12.43825 -0.087341 -0.025579 0.044922 6.62945 8.69432 12.43825 0.087341 0.025579 0.044922 8.91369 18.60827 8.21647 0.020000 -0.024015 0.039894 2.79726 1.15863 8.21647 -0.020000 0.024015 0.039894 2.25386 1.11677 20.80630 -0.013893 -0.024778 -0.000241 9.45709 18.65013 20.80630 0.013893 0.024778 -0.000241 7.95370 8.58649 16.35612 0.002755 0.033289 0.013964 3.75725 11.18041 16.35612 -0.002755 -0.033289 0.013964 3.81414 10.38052 13.05121 0.107695 -0.143250 -0.017828 7.89681 9.38638 13.05121 -0.107695 0.143250 -0.017828 4.79398 15.94119 8.51990 0.020086 0.026819 -0.026630 6.91697 3.82570 8.51990 -0.020086 -0.026819 -0.026630 6.95047 4.11198 20.60258 0.008151 0.009181 -0.021671 4.76048 15.65492 20.60258 -0.008151 -0.009181 -0.021671 3.83857 5.97660 16.57724 0.006551 -0.006716 -0.009641 7.87238 13.79030 16.57724 -0.006551 0.006716 -0.009641 7.92381 13.83662 12.52339 0.005502 -0.017463 0.050872 3.78714 5.93028 12.52339 -0.005502 0.017463 0.050872 4.84382 16.78491 9.83998 0.006260 0.038910 -0.028364 6.86714 2.98198 9.83998 -0.006260 -0.038910 -0.028364 7.20326 2.90151 19.62543 -0.006978 -0.087249 -0.051477 4.50769 16.86538 19.62543 0.006978 0.087249 -0.051477 3.86985 6.89569 17.85174 0.047912 0.022895 -0.000519 7.84110 12.87121 17.85174 -0.047912 -0.022895 -0.000519 8.25003 12.83331 11.36060 -0.003318 -0.007787 -0.003163 3.46092 6.93359 11.36060 0.003318 0.007787 -0.003163 8.23034 5.97962 6.37042 -0.008402 -0.008830 0.004334 3.48061 13.78728 6.37042 0.008402 0.008830 0.004334 9.32882 15.96366 14.61043 0.030004 -0.016120 -0.022384 2.38213 3.80324 14.61043 -0.030004 0.016120 -0.022384 9.48380 6.86952 6.76141 -0.019966 -0.041874 0.057186 2.22715 12.89737 6.76141 0.019966 0.041874 0.057186 10.72674 16.69356 14.82007 -0.037738 -0.000605 0.001864 0.98421 3.07334 14.82007 0.037738 0.000605 0.001864 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000003 -0.154198 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1131581072 eV energy without entropy= -1371.1131581071 energy(sigma->0) = -1371.11315811 d Force = 0.3680701E-01[ 0.234E-01, 0.502E-01] d Energy = 0.3649503E-01 0.312E-03 d Force =-0.1481366E+02[-0.148E+02,-0.149E+02] d Ewald =-0.1481372E+02 0.610E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.036495 1 .order -0.036807 -0.050176 -0.023438 (g-gl).g = 0.170E+00 g.g = 0.189E+00 gl.gl = 0.156E+00 g(Force) = 0.189E+00 g(Stress)= 0.000E+00 ortho = 0.363E-02 gamma = 1.08813 trial = 0.25952 opt step = 0.48701 (harmonic = 0.48701) maximal distance =0.03071952 next E = -1371.123743 (d E = -0.04708) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.8094381E-02 (-0.7860042E+00) number of electron 1119.9999959 magnetization augmentation part 70.0402011 magnetization free energy = -0.134924149701E+04 energy without entropy= -0.134924149701E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1718820E-01 (-0.1906205E-01) number of electron 1119.9999959 magnetization augmentation part 70.0378217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0058 1.0058 free energy = -0.134925868521E+04 energy without entropy= -0.134925868521E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.9550724E-03 (-0.4154997E-03) number of electron 1119.9999959 magnetization augmentation part 70.0381949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4274 1.0771 1.7777 free energy = -0.134925773014E+04 energy without entropy= -0.134925773014E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2543243E-03 (-0.2328343E-03) number of electron 1119.9999959 magnetization augmentation part 70.0390459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 2.1277 1.0103 1.0103 free energy = -0.134925747581E+04 energy without entropy= -0.134925747581E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1173757E-05 (-0.4942678E-04) number of electron 1119.9999959 magnetization augmentation part 70.0390459 magnetization free energy = -0.134925747699E+04 energy without entropy= -0.134925747699E+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 -39.6067 2 -39.6067 3 -38.0477 4 -38.0477 5 -39.2423 6 -39.2423 7 -37.6873 8 -37.6873 9 -38.0558 10 -38.0558 11 -36.9560 12 -36.9560 13 -36.7518 14 -36.7518 15 -38.5880 16 -38.5880 17 -41.8119 18 -44.0580 19 -43.5534 20 -41.8087 21 -42.3720 22 -42.3720 23 -40.9856 24 -40.9856 25 -42.2800 26 -42.2800 27 -41.0077 28 -41.0077 29 -40.7071 30 -40.7071 31 -42.8140 32 -42.8140 33 -98.1685 34 -98.1685 35 -97.2872 36 -97.2872 37 -96.1792 38 -96.1792 39 -99.1468 40 -99.1468 41 -98.3873 42 -98.3873 43 -96.1158 44 -96.1158 45 -96.8004 46 -96.8004 47 -98.1730 48 -98.1730 49 -97.1687 50 -97.1687 51 -96.3354 52 -96.3354 53 -96.5188 54 -96.5188 55 -95.8073 56 -95.8073 57 -95.9962 58 -95.9962 59 -95.6481 60 -95.6481 61 -94.1771 62 -94.1771 63 -97.1719 64 -97.1719 65 -77.9109 66 -77.9109 67 -75.8837 68 -75.8837 69 -76.3364 70 -76.3364 71 -77.8760 72 -77.8760 73 -77.8007 74 -77.8007 75 -76.7232 76 -76.7232 77 -75.9721 78 -75.9721 79 -78.5670 80 -78.5670 81 -77.6673 82 -77.6673 83 -76.8082 84 -76.8082 85 -75.8505 86 -75.8505 87 -78.6637 88 -78.6637 89 -77.6276 90 -77.6276 91 -77.0657 92 -77.0657 93 -75.4018 94 -75.4018 95 -79.0222 96 -79.0222 97 -78.2901 98 -78.2901 99 -75.5109 100 -75.5109 101 -76.6132 102 -76.6132 103 -77.6787 104 -77.6787 105 -77.9860 106 -77.9860 107 -76.0468 108 -76.0468 109 -76.4254 110 -76.4254 111 -77.9131 112 -77.9131 113 -77.7787 114 -77.7787 115 -76.8523 116 -76.8523 117 -75.8907 118 -75.8907 119 -78.6857 120 -78.6857 121 -77.7566 122 -77.7566 123 -75.5170 124 -75.5170 125 -76.1250 126 -76.1250 127 -77.5155 128 -77.5155 129 -79.7178 130 -79.7178 131 -78.0970 132 -78.0970 133 -79.5076 134 -79.5076 135 -77.5767 136 -77.5767 137 -78.8243 138 -78.8243 139 -76.9793 140 -76.9793 141 -77.4588 142 -77.4588 143 -77.8953 144 -77.8953 145 -77.4338 146 -77.4338 147 -77.7990 148 -77.7990 149 -75.8167 150 -75.8167 151 -79.4655 152 -79.4655 153 -78.7895 154 -78.7895 155 -76.9659 156 -76.9659 157 -77.7357 158 -77.7357 159 -78.4143 160 -78.4143 161 -78.6934 162 -78.6934 163 -77.2645 164 -77.2645 165 -77.2665 166 -77.2665 167 -78.1089 168 -78.1089 169 -78.8581 170 -78.8581 171 -77.6219 172 -77.6219 173 -42.7834 174 -42.7834 175 -41.6764 176 -41.6764 177 -43.3101 178 -43.3101 179 -41.2807 180 -41.2807 181 -42.2944 182 -42.2944 183 -40.5204 184 -40.5204 185 -43.1008 186 -43.1008 187 -40.9716 188 -40.9716 189 -42.3862 190 -42.3862 191 -39.3603 192 -39.3603 193 -40.7991 194 -40.7991 195 -40.9368 196 -40.9368 197 -42.0142 198 -42.0142 199 -41.1788 200 -41.1788 201 -41.0542 202 -41.0542 203 -41.2146 204 -41.2146 205 -40.8984 206 -40.8984 207 -41.1238 208 -41.1238 209 -39.1005 210 -39.1005 211 -42.9582 212 -42.9582 213 -40.7455 214 -40.7455 215 -41.3200 216 -41.3200 217 -39.1930 218 -39.1930 219 -42.9998 220 -42.9998 221 -42.5238 222 -42.5238 223 -41.0476 224 -41.0476 225 -41.2849 226 -41.2849 227 -42.1150 228 -42.1150 229 -42.3241 230 -42.3241 231 -39.8625 232 -39.8625 233 -41.3411 234 -41.3411 235 -41.6797 236 -41.6797 237 -42.2012 238 -42.2012 239 -41.4402 240 -41.4402 241 -40.9495 242 -40.9495 243 -41.3688 244 -41.3688 245 -42.1033 246 -42.1033 247 -39.9897 248 -39.9897 249 -40.5222 250 -40.5222 251 -41.5002 252 -41.5002 253 -42.3204 254 -42.3204 255 -41.2172 256 -41.2172 257 -42.3646 258 -42.3646 259 -40.8666 260 -40.8666 E-fermi : -1.5085 XC(G=0): -5.0824 alpha+bet : -4.2727 Fermi energy: -1.5085040012 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3257 2.00000 2 -32.3257 2.00000 3 -31.9753 2.00000 4 -31.9753 2.00000 5 -31.3138 2.00000 6 -31.3138 2.00000 7 -30.7880 2.00000 8 -30.7880 2.00000 9 -30.7643 2.00000 10 -30.7643 2.00000 11 -30.4174 2.00000 12 -30.4174 2.00000 13 -29.6904 2.00000 14 -29.6904 2.00000 15 -29.4808 2.00000 16 -29.4808 2.00000 17 -27.6094 2.00000 18 -27.5592 2.00000 19 -26.8060 2.00000 20 -26.7637 2.00000 21 -26.6101 2.00000 22 -26.5956 2.00000 23 -26.5505 2.00000 24 -26.5206 2.00000 25 -25.7254 2.00000 26 -25.6530 2.00000 27 -25.2050 2.00000 28 -25.1365 2.00000 29 -24.5816 2.00000 30 -24.5267 2.00000 31 -24.5185 2.00000 32 -24.4757 2.00000 33 -24.3078 2.00000 34 -24.2941 2.00000 35 -24.2775 2.00000 36 -24.2700 2.00000 37 -24.0721 2.00000 38 -24.0433 2.00000 39 -23.5698 2.00000 40 -23.5072 2.00000 41 -23.4888 2.00000 42 -23.4681 2.00000 43 -23.4248 2.00000 44 -23.4047 2.00000 45 -23.3811 2.00000 46 -23.3789 2.00000 47 -23.3570 2.00000 48 -23.3507 2.00000 49 -23.3211 2.00000 50 -23.3205 2.00000 51 -23.2900 2.00000 52 -23.2825 2.00000 53 -23.0584 2.00000 54 -23.0182 2.00000 55 -22.8124 2.00000 56 -22.8119 2.00000 57 -22.7477 2.00000 58 -22.7217 2.00000 59 -22.6806 2.00000 60 -22.6801 2.00000 61 -22.6654 2.00000 62 -22.6541 2.00000 63 -22.6245 2.00000 64 -22.6065 2.00000 65 -22.5029 2.00000 66 -22.4984 2.00000 67 -22.4875 2.00000 68 -22.4750 2.00000 69 -22.4375 2.00000 70 -22.4295 2.00000 71 -22.4108 2.00000 72 -22.3920 2.00000 73 -22.3895 2.00000 74 -22.3625 2.00000 75 -22.3534 2.00000 76 -22.3493 2.00000 77 -22.3464 2.00000 78 -22.3422 2.00000 79 -22.3367 2.00000 80 -22.3167 2.00000 81 -22.3072 2.00000 82 -22.2902 2.00000 83 -22.2648 2.00000 84 -22.2535 2.00000 85 -22.1162 2.00000 86 -22.1155 2.00000 87 -22.1073 2.00000 88 -22.0762 2.00000 89 -21.9360 2.00000 90 -21.9356 2.00000 91 -21.9115 2.00000 92 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0.039374 0.048785 3.80989 19.07742 16.69160 -0.011894 -0.039374 0.048785 2.78158 9.16453 20.44691 0.004966 0.031499 -0.089775 8.92937 10.60236 20.44691 -0.004966 -0.031499 -0.089775 9.04339 10.47397 8.51961 0.042727 0.002683 0.071430 2.66756 9.29292 8.51961 -0.042727 -0.002683 0.071430 8.43599 19.30124 8.72699 -0.005420 0.125443 0.067833 3.27496 0.46566 8.72699 0.005420 -0.125443 0.067833 3.06221 0.69035 20.38375 -0.078876 0.018337 0.046881 8.64874 19.07655 20.38375 0.078876 -0.018337 0.046881 7.43731 9.32867 16.73895 0.000635 -0.006911 0.043397 4.27364 10.43822 16.73895 -0.000635 0.006911 0.043397 4.32646 10.49188 12.21758 -0.016744 -0.022061 -0.020356 7.38449 9.27502 12.21758 0.016744 0.022061 -0.020356 5.07955 15.90915 9.46469 -0.023136 0.031568 -0.069811 6.63140 3.85775 9.46469 0.023136 -0.031568 -0.069811 6.66099 3.74168 19.75516 0.048506 -0.061024 -0.007359 5.04996 16.02521 19.75516 -0.048506 0.061024 -0.007359 4.00271 5.96820 17.54531 0.002684 0.102850 0.024938 7.70824 13.79870 17.54531 -0.002684 -0.102850 0.024938 7.84182 13.71739 11.53425 0.052426 -0.049005 0.141257 3.86913 6.04951 11.53425 -0.052426 0.049005 0.141257 8.50967 6.90443 6.58518 -0.028311 -0.019125 -0.018858 3.20128 12.86247 6.58518 0.028311 0.019125 -0.018858 9.84439 16.76886 14.35199 -0.007499 -0.019512 -0.049453 1.86656 2.99804 14.35199 0.007499 0.019512 -0.049453 3.92127 18.01234 6.20084 -0.000393 -0.055373 0.041370 7.78968 1.75456 6.20084 0.000393 0.055373 0.041370 3.19435 8.21033 14.37438 -0.043443 0.006331 -0.023738 8.51660 11.55656 14.37438 0.043443 -0.006331 -0.023738 4.61813 19.36703 6.55977 -0.013469 0.019193 0.017701 7.09282 0.39987 6.55977 0.013469 -0.019193 0.017701 3.44867 9.34750 15.40963 0.096714 0.061876 -0.090692 8.26228 10.41940 15.40963 -0.096714 -0.061876 -0.090692 7.92322 8.36915 6.22221 0.027277 -0.093641 0.014273 3.78774 11.39775 6.22221 -0.027277 0.093641 0.014273 9.19259 18.22385 14.45692 0.034408 0.071216 -0.006109 2.51837 1.54305 14.45692 -0.034408 -0.071216 -0.006109 8.33559 9.74456 6.82201 -0.010175 0.010499 0.013639 3.37537 10.02233 6.82201 0.010175 -0.010499 0.013639 9.40789 19.52104 15.33195 0.047980 -0.025136 -0.007968 2.30306 0.24586 15.33195 -0.047980 0.025136 -0.007968 8.72185 14.71359 8.92384 0.029505 -0.029137 -0.010105 2.98910 5.05331 8.92384 -0.029505 0.029137 -0.010105 3.25750 4.98036 20.24413 -0.055613 0.034193 0.001943 8.45345 14.78654 20.24413 0.055613 -0.034193 0.001943 7.61167 4.80556 16.89294 0.045608 -0.007497 -0.038037 4.09928 14.96133 16.89294 -0.045608 0.007497 -0.038037 4.34647 14.74818 12.03934 0.024492 -0.012963 -0.029787 7.36448 5.01872 12.03934 -0.024492 0.012963 -0.029787 7.97695 16.04176 8.50405 -0.005518 0.035596 -0.019204 3.73400 3.72514 8.50405 0.005518 -0.035596 -0.019204 4.28426 3.84814 20.70144 0.024912 0.015318 -0.009580 7.42669 15.91876 20.70144 -0.024912 -0.015318 -0.009580 6.74760 6.06645 16.46341 0.025042 -0.012724 0.009094 4.96335 13.70044 16.46341 -0.025042 0.012724 0.009094 5.17829 13.51300 12.58240 -0.029317 -0.052017 0.102219 6.53267 6.25390 12.58240 0.029317 0.052017 0.102219 3.47816 18.19800 12.50973 -0.092662 -0.043576 -0.024044 8.23279 1.56889 12.50973 0.092662 0.043576 -0.024044 8.68894 1.27610 16.75879 0.083956 -0.009275 0.020053 3.02201 18.49080 16.75879 -0.083956 0.009275 0.020053 2.31785 8.28567 20.51453 0.077728 0.045294 -0.013339 9.39310 11.48122 20.51453 -0.077728 -0.045294 -0.013339 9.90117 10.92236 8.68141 0.076060 -0.037784 0.035437 1.80978 8.84454 8.68141 -0.076060 0.037784 0.035437 3.93198 19.58191 13.17280 0.168167 -0.054567 -0.109216 7.77898 0.18499 13.17280 -0.168167 0.054567 -0.109216 7.16971 1.30055 16.43246 -0.001892 -0.028932 0.008981 4.54124 18.46634 16.43246 0.001892 0.028932 0.008981 3.64960 9.00090 20.90644 -0.095787 -0.053937 -0.004190 8.06136 10.76600 20.90644 0.095787 0.053937 -0.004190 8.45915 11.21833 8.25428 -0.025041 0.068493 0.002165 3.25180 8.54856 8.25428 0.025041 -0.068493 0.002165 7.54920 18.91455 8.85727 -0.108550 -0.039393 0.068543 4.16176 0.85235 8.85727 0.108550 0.039393 0.068543 3.78641 1.33416 20.35097 0.065885 0.061063 -0.027206 7.92454 18.43274 20.35097 -0.065885 -0.061063 -0.027206 6.56005 8.95993 16.97332 -0.149063 -0.013028 0.043975 5.15091 10.80696 16.97332 0.149063 0.013028 0.043975 5.07823 11.07427 12.43636 -0.094332 -0.035989 0.048457 6.63273 8.69263 12.43636 0.094332 0.035989 0.048457 8.90816 18.61029 8.21732 0.097934 -0.138019 -0.041845 2.80279 1.15661 8.21732 -0.097934 0.138019 -0.041845 2.25301 1.11797 20.80563 -0.004163 -0.027601 -0.001189 9.45794 18.64893 20.80563 0.004163 0.027601 -0.001189 7.94674 8.58463 16.35625 0.033397 -0.003773 -0.011099 3.76421 11.18227 16.35625 -0.033397 0.003773 -0.011099 3.82097 10.36617 13.05602 0.128786 -0.139080 -0.062593 7.88998 9.40073 13.05602 -0.128786 0.139080 -0.062593 4.79607 15.94217 8.51859 0.048107 0.018284 0.050865 6.91488 3.82473 8.51859 -0.048107 -0.018284 0.050865 6.95307 4.11093 20.60216 0.020835 0.038744 0.027192 4.75788 15.65597 20.60216 -0.020835 -0.038744 0.027192 3.83959 5.97768 16.57756 0.003214 -0.004963 -0.039271 7.87136 13.78922 16.57756 -0.003214 0.004963 -0.039271 7.92431 13.83647 12.52460 -0.004450 -0.024759 -0.046005 3.78664 5.93043 12.52460 0.004450 0.024759 -0.046005 4.84829 16.78667 9.83961 0.018518 0.003032 -0.036354 6.86266 2.98023 9.83961 -0.018518 -0.003032 -0.036354 7.20230 2.89896 19.62578 -0.067493 0.002271 -0.044659 4.50865 16.86793 19.62578 0.067493 -0.002271 -0.044659 3.87734 6.89776 17.85199 0.053989 -0.007264 -0.011847 7.83361 12.86914 17.85199 -0.053989 0.007264 -0.011847 8.24982 12.83034 11.36063 -0.041504 0.066476 0.005866 3.46114 6.93655 11.36063 0.041504 -0.066476 0.005866 8.22506 5.97911 6.36995 0.005822 0.006136 0.011427 3.48589 13.78779 6.36995 -0.005822 -0.006136 0.011427 9.32692 15.96536 14.60852 0.019748 -0.034736 -0.017488 2.38404 3.80154 14.60852 -0.019748 0.034736 -0.017488 9.48262 6.86524 6.75921 -0.001636 -0.041354 0.060367 2.22833 12.90166 6.75921 0.001636 0.041354 0.060367 10.72486 16.69469 14.81609 -0.023577 -0.004368 0.011362 0.98610 3.07220 14.81609 0.023577 0.004368 0.011362 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000003 -0.183906 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1232039786 eV energy without entropy= -1371.1232039786 energy(sigma->0) = -1371.12320398 d Force = 0.1047705E-01[ 0.407E-03, 0.205E-01] d Energy = 0.1004587E-01 0.431E-03 d Force =-0.1291553E+02[-0.129E+02,-0.129E+02] d Ewald =-0.1291556E+02 0.308E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1399758E-01 (-0.7319208E+00) number of electron 1119.9999952 magnetization augmentation part 70.0380743 magnetization free energy = -0.134927147339E+04 energy without entropy= -0.134927147339E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1551490E-01 (-0.1715115E-01) number of electron 1119.9999952 magnetization augmentation part 70.0397287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9654 0.9654 free energy = -0.134928698829E+04 energy without entropy= -0.134928698829E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.7914405E-03 (-0.3699444E-03) number of electron 1119.9999952 magnetization augmentation part 70.0391554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4223 1.0424 1.8023 free energy = -0.134928619685E+04 energy without entropy= -0.134928619685E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1505698E-03 (-0.2706555E-03) number of electron 1119.9999952 magnetization augmentation part 70.0381671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3427 2.1137 0.9572 0.9572 free energy = -0.134928604628E+04 energy without entropy= -0.134928604628E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.4688744E-05 (-0.4758342E-04) number of electron 1119.9999952 magnetization augmentation part 70.0381671 magnetization free energy = -0.134928605097E+04 energy without entropy= -0.134928605097E+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 -39.6087 2 -39.6087 3 -38.0462 4 -38.0462 5 -39.2500 6 -39.2500 7 -37.6870 8 -37.6870 9 -38.0577 10 -38.0577 11 -36.9626 12 -36.9626 13 -36.7503 14 -36.7503 15 -38.5961 16 -38.5961 17 -41.8076 18 -44.0504 19 -43.5540 20 -41.8088 21 -42.3748 22 -42.3748 23 -40.9810 24 -40.9810 25 -42.2838 26 -42.2838 27 -41.0045 28 -41.0045 29 -40.6957 30 -40.6957 31 -42.8154 32 -42.8154 33 -98.1756 34 -98.1756 35 -97.2869 36 -97.2869 37 -96.1818 38 -96.1818 39 -99.1489 40 -99.1489 41 -98.3946 42 -98.3946 43 -96.1080 44 -96.1080 45 -96.7961 46 -96.7961 47 -98.1757 48 -98.1757 49 -97.1720 50 -97.1720 51 -96.3361 52 -96.3361 53 -96.5170 54 -96.5170 55 -95.8054 56 -95.8054 57 -95.9950 58 -95.9950 59 -95.6493 60 -95.6493 61 -94.1761 62 -94.1761 63 -97.1776 64 -97.1776 65 -77.9092 66 -77.9092 67 -75.8917 68 -75.8917 69 -76.3213 70 -76.3213 71 -77.8832 72 -77.8832 73 -77.8055 74 -77.8055 75 -76.7216 76 -76.7216 77 -75.9735 78 -75.9735 79 -78.5825 80 -78.5825 81 -77.6644 82 -77.6644 83 -76.8091 84 -76.8091 85 -75.8330 86 -75.8330 87 -78.6580 88 -78.6580 89 -77.6392 90 -77.6392 91 -77.0578 92 -77.0578 93 -75.4049 94 -75.4049 95 -79.0103 96 -79.0103 97 -78.2938 98 -78.2938 99 -75.4835 100 -75.4835 101 -76.5977 102 -76.5977 103 -77.6925 104 -77.6925 105 -77.9897 106 -77.9897 107 -76.0409 108 -76.0409 109 -76.4106 110 -76.4106 111 -77.9179 112 -77.9179 113 -77.7896 114 -77.7896 115 -76.8539 116 -76.8539 117 -75.9037 118 -75.9037 119 -78.6922 120 -78.6922 121 -77.7743 122 -77.7743 123 -75.5134 124 -75.5134 125 -76.1472 126 -76.1472 127 -77.4997 128 -77.4997 129 -79.7114 130 -79.7114 131 -78.1108 132 -78.1108 133 -79.5063 134 -79.5063 135 -77.5773 136 -77.5773 137 -78.8267 138 -78.8267 139 -76.9687 140 -76.9687 141 -77.4567 142 -77.4567 143 -77.9044 144 -77.9044 145 -77.4412 146 -77.4412 147 -77.8059 148 -77.8059 149 -75.8214 150 -75.8214 151 -79.4684 152 -79.4684 153 -78.7794 154 -78.7794 155 -76.9574 156 -76.9574 157 -77.7274 158 -77.7274 159 -78.4152 160 -78.4152 161 -78.6961 162 -78.6961 163 -77.2571 164 -77.2571 165 -77.2675 166 -77.2675 167 -78.1109 168 -78.1109 169 -78.8680 170 -78.8680 171 -77.6271 172 -77.6271 173 -42.7817 174 -42.7817 175 -41.6882 176 -41.6882 177 -43.3114 178 -43.3114 179 -41.2878 180 -41.2878 181 -42.2904 182 -42.2904 183 -40.5193 184 -40.5193 185 -43.0975 186 -43.0975 187 -40.9752 188 -40.9752 189 -42.3998 190 -42.3998 191 -39.3444 192 -39.3444 193 -40.7916 194 -40.7916 195 -40.9529 196 -40.9529 197 -42.0294 198 -42.0294 199 -41.1872 200 -41.1872 201 -41.0442 202 -41.0442 203 -41.2318 204 -41.2318 205 -40.9060 206 -40.9060 207 -41.1263 208 -41.1263 209 -39.1037 210 -39.1037 211 -42.9647 212 -42.9647 213 -40.7667 214 -40.7667 215 -41.3301 216 -41.3301 217 -39.2044 218 -39.2044 219 -43.0030 220 -43.0030 221 -42.5038 222 -42.5038 223 -41.0327 224 -41.0327 225 -41.2692 226 -41.2692 227 -42.1210 228 -42.1210 229 -42.3050 230 -42.3050 231 -39.8643 232 -39.8643 233 -41.3427 234 -41.3427 235 -41.6741 236 -41.6741 237 -42.2063 238 -42.2063 239 -41.4337 240 -41.4337 241 -40.9471 242 -40.9471 243 -41.3709 244 -41.3709 245 -42.1005 246 -42.1005 247 -39.9684 248 -39.9684 249 -40.5324 250 -40.5324 251 -41.4989 252 -41.4989 253 -42.3306 254 -42.3306 255 -41.2243 256 -41.2243 257 -42.3708 258 -42.3708 259 -40.8726 260 -40.8726 E-fermi : -1.3895 XC(G=0): -5.0851 alpha+bet : -4.2727 Fermi energy: -1.3895105011 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3276 2.00000 2 -32.3276 2.00000 3 -31.9827 2.00000 4 -31.9827 2.00000 5 -31.3217 2.00000 6 -31.3217 2.00000 7 -30.7900 2.00000 8 -30.7900 2.00000 9 -30.7630 2.00000 10 -30.7630 2.00000 11 -30.4170 2.00000 12 -30.4170 2.00000 13 -29.6965 2.00000 14 -29.6965 2.00000 15 -29.4792 2.00000 16 -29.4792 2.00000 17 -27.6091 2.00000 18 -27.5589 2.00000 19 -26.8086 2.00000 20 -26.7661 2.00000 21 -26.6137 2.00000 22 -26.5949 2.00000 23 -26.5544 2.00000 24 -26.5193 2.00000 25 -25.7190 2.00000 26 -25.6466 2.00000 27 -25.1943 2.00000 28 -25.1261 2.00000 29 -24.5676 2.00000 30 -24.5156 2.00000 31 -24.5129 2.00000 32 -24.4725 2.00000 33 -24.3065 2.00000 34 -24.2909 2.00000 35 -24.2755 2.00000 36 -24.2670 2.00000 37 -24.0730 2.00000 38 -24.0435 2.00000 39 -23.5528 2.00000 40 -23.5152 2.00000 41 -23.4967 2.00000 42 -23.4504 2.00000 43 -23.4352 2.00000 44 -23.4188 2.00000 45 -23.3839 2.00000 46 -23.3832 2.00000 47 -23.3649 2.00000 48 -23.3566 2.00000 49 -23.3165 2.00000 50 -23.3150 2.00000 51 -23.2852 2.00000 52 -23.2772 2.00000 53 -23.0645 2.00000 54 -23.0237 2.00000 55 -22.8160 2.00000 56 -22.8157 2.00000 57 -22.7548 2.00000 58 -22.7286 2.00000 59 -22.6815 2.00000 60 -22.6794 2.00000 61 -22.6687 2.00000 62 -22.6571 2.00000 63 -22.6362 2.00000 64 -22.6190 2.00000 65 -22.5168 2.00000 66 -22.5130 2.00000 67 -22.4905 2.00000 68 -22.4780 2.00000 69 -22.4494 2.00000 70 -22.4382 2.00000 71 -22.4127 2.00000 72 -22.3971 2.00000 73 -22.3891 2.00000 74 -22.3649 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0.003751 0.060279 4.32850 10.48486 12.21851 -0.018582 -0.025705 -0.015590 7.38245 9.28203 12.21851 0.018582 0.025705 -0.015590 5.08245 15.90983 9.46393 -0.029743 0.051825 -0.055866 6.62850 3.85707 9.46393 0.029743 -0.051825 -0.055866 6.65997 3.74136 19.75650 0.063414 -0.109942 -0.021508 5.05098 16.02554 19.75650 -0.063414 0.109942 -0.021508 4.00678 5.97081 17.54473 -0.003273 0.050173 -0.004134 7.70417 13.79609 17.54473 0.003273 -0.050173 -0.004134 7.84135 13.71599 11.53502 0.050893 -0.049769 0.125221 3.86960 6.05091 11.53502 -0.050893 0.049769 0.125221 8.50809 6.90272 6.58628 -0.026243 -0.021432 -0.009118 3.20287 12.86418 6.58628 0.026243 0.021432 -0.009118 9.84284 16.76885 14.34782 -0.005449 -0.001211 -0.048750 1.86811 2.99805 14.34782 0.005449 0.001211 -0.048750 3.92391 18.01099 6.20358 0.009849 -0.070513 0.037234 7.78704 1.75591 6.20358 -0.009849 0.070513 0.037234 3.19442 8.21146 14.37274 -0.039242 0.003661 -0.022672 8.51653 11.55544 14.37274 0.039242 -0.003661 -0.022672 4.61964 19.36718 6.55950 0.012470 0.023235 0.025249 7.09132 0.39971 6.55950 -0.012470 -0.023235 0.025249 3.45342 9.35124 15.40410 0.090726 0.061842 -0.086729 8.25753 10.41566 15.40410 -0.090726 -0.061842 -0.086729 7.92348 8.36709 6.22489 0.027183 -0.077514 0.014807 3.78747 11.39981 6.22489 -0.027183 0.077514 0.014807 9.19292 18.22259 14.46093 0.031442 0.067633 -0.012350 2.51803 1.54431 14.46093 -0.031442 -0.067633 -0.012350 8.33480 9.74503 6.82329 -0.021897 -0.002093 0.000842 3.37615 10.02187 6.82329 0.021897 0.002093 0.000842 9.41489 19.52557 15.32663 0.029189 -0.029744 0.003879 2.29606 0.24132 15.32663 -0.029189 0.029744 0.003879 8.72297 14.71264 8.92409 0.046744 -0.045745 -0.022806 2.98799 5.05426 8.92409 -0.046744 0.045745 -0.022806 3.25732 4.97987 20.24478 -0.046541 0.021429 -0.000401 8.45364 14.78703 20.24478 0.046541 -0.021429 -0.000401 7.61362 4.80168 16.89376 0.034925 0.001323 -0.031357 4.09733 14.96522 16.89376 -0.034925 -0.001323 -0.031357 4.34780 14.74854 12.03817 -0.001911 0.008890 -0.012831 7.36315 5.01836 12.03817 0.001911 -0.008890 -0.012831 7.97754 16.03970 8.50451 -0.006303 0.070007 -0.058010 3.73341 3.72720 8.50451 0.006303 -0.070007 -0.058010 4.28962 3.85280 20.70146 0.052635 -0.019161 0.056876 7.42133 15.91410 20.70146 -0.052635 0.019161 0.056876 6.74961 6.06328 16.46460 0.028549 -0.028392 0.029468 4.96134 13.70361 16.46460 -0.028549 0.028392 0.029468 5.17857 13.51329 12.58163 -0.028047 -0.062075 0.127360 6.53238 6.25360 12.58163 0.028047 0.062075 0.127360 3.47650 18.20155 12.51772 -0.087273 -0.035509 -0.028163 8.23445 1.56535 12.51772 0.087273 0.035509 -0.028163 8.69228 1.27479 16.76398 0.078584 -0.009114 0.020180 3.01867 18.49211 16.76398 -0.078584 0.009114 0.020180 2.31869 8.28573 20.51427 0.068849 0.052240 -0.023119 9.39227 11.48116 20.51427 -0.068849 -0.052240 -0.023119 9.90572 10.91818 8.68466 0.076770 -0.033441 0.037186 1.80524 8.84871 8.68466 -0.076770 0.033441 0.037186 3.93465 19.58864 13.17108 0.181869 -0.040310 -0.044460 7.77630 0.17826 13.17108 -0.181869 0.040310 -0.044460 7.17329 1.30178 16.43495 -0.009934 -0.017076 0.003301 4.53766 18.46512 16.43495 0.009934 0.017076 0.003301 3.64837 8.99998 20.90571 -0.071372 -0.041675 0.001131 8.06258 10.76691 20.90571 0.071372 0.041675 0.001131 8.46576 11.22243 8.25548 -0.017727 0.067420 0.001596 3.24519 8.54447 8.25548 0.017727 -0.067420 0.001596 7.54723 18.91425 8.86258 -0.067754 -0.020387 0.062142 4.16372 0.85265 8.86258 0.067754 0.020387 0.062142 3.78518 1.33880 20.35149 0.041910 0.045322 -0.024565 7.92578 18.42810 20.35149 -0.041910 -0.045322 -0.024565 6.55671 8.95925 16.97679 -0.130618 -0.002656 0.039284 5.15424 10.80764 16.97679 0.130618 0.002656 0.039284 5.07397 11.07522 12.43541 -0.073318 -0.023565 0.053391 6.63698 8.69167 12.43541 0.073318 0.023565 0.053391 8.90476 18.61003 8.21745 0.073373 -0.104662 -0.017565 2.80620 1.15687 8.21745 -0.073373 0.104662 -0.017565 2.25221 1.11862 20.80503 -0.043365 -0.000818 0.021066 9.45874 18.64828 20.80503 0.043365 0.000818 0.021066 7.94114 8.58294 16.35620 0.044083 -0.018940 -0.018084 3.76982 11.18396 16.35620 -0.044083 0.018940 -0.018084 3.82885 10.35155 13.05930 0.109599 -0.147496 -0.051772 7.88210 9.41535 13.05930 -0.109599 0.147496 -0.051772 4.79861 15.94329 8.51819 0.048999 0.015374 0.040112 6.91235 3.82360 8.51819 -0.048999 -0.015374 0.040112 6.95565 4.11057 20.60218 0.023089 0.038409 0.029384 4.75530 15.65632 20.60218 -0.023089 -0.038409 0.029384 3.84052 5.97855 16.57726 0.006240 0.003695 -0.025172 7.87043 13.78835 16.57726 -0.006240 -0.003695 -0.025172 7.92469 13.83597 12.52499 -0.001493 -0.026151 -0.037897 3.78626 5.93093 12.52499 0.001493 0.026151 -0.037897 4.85248 16.78825 9.83875 0.024421 -0.015263 -0.039120 6.85847 2.97865 9.83875 -0.024421 0.015263 -0.039120 7.20046 2.89676 19.62542 -0.085350 0.038449 -0.033377 4.51049 16.87014 19.62542 0.085350 -0.038449 -0.033377 3.88470 6.89946 17.85203 0.046596 0.041675 -0.005212 7.82626 12.86743 17.85203 -0.046596 -0.041675 -0.005212 8.24902 12.82872 11.36074 -0.038914 0.073168 0.012125 3.46193 6.93817 11.36074 0.038914 -0.073168 0.012125 8.22052 5.97875 6.36970 0.008042 -0.000149 0.010812 3.49043 13.78815 6.36970 -0.008042 0.000149 0.010812 9.32554 15.96633 14.60659 0.010130 -0.047662 -0.016570 2.38541 3.80056 14.60659 -0.010130 0.047662 -0.016570 9.48157 6.86088 6.75817 -0.008958 -0.037016 0.057753 2.22939 12.90602 6.75817 0.008958 0.037016 0.057753 10.72286 16.69563 14.81276 -0.018536 -0.006359 0.012272 0.98810 3.07127 14.81276 0.018536 0.006359 0.012272 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000003 -0.236125 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1543311653 eV energy without entropy= -1371.1543311653 energy(sigma->0) = -1371.15433117 d Force = 0.3132780E-01[ 0.256E-01, 0.370E-01] d Energy = 0.3112719E-01 0.201E-03 d Force =-0.2375732E+01[-0.232E+01,-0.244E+01] d Ewald =-0.2375761E+01 0.293E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031127 1 .order -0.031328 -0.037009 -0.025647 (g-gl).g = 0.124E+00 g.g = 0.120E+00 gl.gl = 0.189E+00 g(Force) = 0.120E+00 g(Stress)= 0.000E+00 ortho = 0.179E-02 gamma = 0.65347 trial = 0.30502 opt step = 0.99350 (harmonic = 0.99350) maximal distance =0.04761744 next E = -1371.183477 (d E = -0.06027) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5007068E-01 (-0.3728692E+01) number of electron 1119.9999954 magnetization augmentation part 70.0378985 magnetization free energy = -0.134923597560E+04 energy without entropy= -0.134923597560E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.7912908E-01 (-0.8759519E-01) number of electron 1119.9999954 magnetization augmentation part 70.0435046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9626 0.9626 free energy = -0.134931510468E+04 energy without entropy= -0.134931510468E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4265288E-02 (-0.1893040E-02) number of electron 1119.9999954 magnetization augmentation part 70.0397335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4178 1.0428 1.7927 free energy = -0.134931083939E+04 energy without entropy= -0.134931083939E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.9877637E-03 (-0.1397577E-02) number of electron 1119.9999954 magnetization augmentation part 70.0363881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 2.1234 0.9579 0.9579 free energy = -0.134930985163E+04 energy without entropy= -0.134930985163E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3445733E-04 (-0.2475389E-03) number of electron 1119.9999954 magnetization augmentation part 70.0365863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 2.3774 1.0711 1.0711 0.8230 free energy = -0.134930981717E+04 energy without entropy= -0.134930981717E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3558258E-04 (-0.6749364E-04) number of electron 1119.9999954 magnetization augmentation part 70.0365863 magnetization free energy = -0.134930985275E+04 energy without entropy= -0.134930985275E+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 -39.6106 2 -39.6106 3 -38.0485 4 -38.0485 5 -39.2681 6 -39.2681 7 -37.6909 8 -37.6909 9 -38.0597 10 -38.0597 11 -36.9874 12 -36.9874 13 -36.7513 14 -36.7513 15 -38.6142 16 -38.6142 17 -41.8032 18 -44.0208 19 -43.5567 20 -41.8108 21 -42.3820 22 -42.3820 23 -40.9790 24 -40.9790 25 -42.2897 26 -42.2897 27 -41.0068 28 -41.0068 29 -40.6652 30 -40.6652 31 -42.8202 32 -42.8202 33 -98.1904 34 -98.1904 35 -97.2948 36 -97.2948 37 -96.1852 38 -96.1852 39 -99.1525 40 -99.1525 41 -98.4097 42 -98.4097 43 -96.0947 44 -96.0947 45 -96.7870 46 -96.7870 47 -98.1832 48 -98.1832 49 -97.1787 50 -97.1787 51 -96.3417 52 -96.3417 53 -96.5124 54 -96.5124 55 -95.8054 56 -95.8054 57 -95.9938 58 -95.9938 59 -95.6581 60 -95.6581 61 -94.1778 62 -94.1778 63 -97.1879 64 -97.1879 65 -77.9024 66 -77.9024 67 -75.9170 68 -75.9170 69 -76.2874 70 -76.2874 71 -77.9006 72 -77.9006 73 -77.8108 74 -77.8108 75 -76.7284 76 -76.7284 77 -75.9774 78 -75.9774 79 -78.6165 80 -78.6165 81 -77.6560 82 -77.6560 83 -76.8168 84 -76.8168 85 -75.7957 86 -75.7957 87 -78.6424 88 -78.6424 89 -77.6660 90 -77.6660 91 -77.0526 92 -77.0526 93 -75.4087 94 -75.4087 95 -78.9829 96 -78.9829 97 -78.3036 98 -78.3036 99 -75.4254 100 -75.4254 101 -76.5686 102 -76.5686 103 -77.7241 104 -77.7241 105 -77.9988 106 -77.9988 107 -76.0359 108 -76.0359 109 -76.3848 110 -76.3848 111 -77.9308 112 -77.9308 113 -77.8172 114 -77.8172 115 -76.8664 116 -76.8664 117 -75.9354 118 -75.9354 119 -78.7068 120 -78.7068 121 -77.8124 122 -77.8124 123 -75.5091 124 -75.5091 125 -76.1897 126 -76.1897 127 -77.4673 128 -77.4673 129 -79.6954 130 -79.6954 131 -78.1469 132 -78.1469 133 -79.4941 134 -79.4941 135 -77.5808 136 -77.5808 137 -78.8309 138 -78.8309 139 -76.9504 140 -76.9504 141 -77.4588 142 -77.4588 143 -77.9276 144 -77.9276 145 -77.4570 146 -77.4570 147 -77.8279 148 -77.8279 149 -75.8326 150 -75.8326 151 -79.4697 152 -79.4697 153 -78.7578 154 -78.7578 155 -76.9418 156 -76.9418 157 -77.7076 158 -77.7076 159 -78.4216 160 -78.4216 161 -78.7012 162 -78.7012 163 -77.2472 164 -77.2472 165 -77.2720 166 -77.2720 167 -78.1144 168 -78.1144 169 -78.8863 170 -78.8863 171 -77.6468 172 -77.6468 173 -42.7757 174 -42.7757 175 -41.7177 176 -41.7177 177 -43.3127 178 -43.3127 179 -41.3064 180 -41.3064 181 -42.2698 182 -42.2698 183 -40.5202 184 -40.5202 185 -43.0784 186 -43.0784 187 -40.9839 188 -40.9839 189 -42.4289 190 -42.4289 191 -39.3143 192 -39.3143 193 -40.7832 194 -40.7832 195 -40.9919 196 -40.9919 197 -42.0641 198 -42.0641 199 -41.2107 200 -41.2107 201 -41.0303 202 -41.0303 203 -41.2742 204 -41.2742 205 -40.9204 206 -40.9204 207 -41.1404 208 -41.1404 209 -39.1108 210 -39.1108 211 -42.9731 212 -42.9731 213 -40.8120 214 -40.8120 215 -41.3633 216 -41.3633 217 -39.2290 218 -39.2290 219 -43.0045 220 -43.0045 221 -42.4576 222 -42.4576 223 -41.0035 224 -41.0035 225 -41.2289 226 -41.2289 227 -42.1373 228 -42.1373 229 -42.2610 230 -42.2610 231 -39.8727 232 -39.8727 233 -41.3434 234 -41.3434 235 -41.6626 236 -41.6626 237 -42.2181 238 -42.2181 239 -41.4263 240 -41.4263 241 -40.9461 242 -40.9461 243 -41.3789 244 -41.3789 245 -42.0940 246 -42.0940 247 -39.9289 248 -39.9289 249 -40.5592 250 -40.5592 251 -41.4977 252 -41.4977 253 -42.3493 254 -42.3493 255 -41.2437 256 -41.2437 257 -42.3804 258 -42.3804 259 -40.8912 260 -40.8912 E-fermi : -1.3985 XC(G=0): -5.0870 alpha+bet : -4.2727 Fermi energy: -1.3984521295 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3294 2.00000 2 -32.3294 2.00000 3 -32.0001 2.00000 4 -32.0001 2.00000 5 -31.3392 2.00000 6 -31.3392 2.00000 7 -30.7922 2.00000 8 -30.7922 2.00000 9 -30.7655 2.00000 10 -30.7655 2.00000 11 -30.4208 2.00000 12 -30.4208 2.00000 13 -29.7204 2.00000 14 -29.7204 2.00000 15 -29.4800 2.00000 16 -29.4800 2.00000 17 -27.6079 2.00000 18 -27.5578 2.00000 19 -26.8139 2.00000 20 -26.7711 2.00000 21 -26.6204 2.00000 22 -26.5960 2.00000 23 -26.5620 2.00000 24 -26.5189 2.00000 25 -25.7147 2.00000 26 -25.6421 2.00000 27 -25.1726 2.00000 28 -25.1054 2.00000 29 -24.5360 2.00000 30 -24.5145 2.00000 31 -24.4818 2.00000 32 -24.4707 2.00000 33 -24.2961 2.00000 34 -24.2815 2.00000 35 -24.2632 2.00000 36 -24.2583 2.00000 37 -24.0666 2.00000 38 -24.0356 2.00000 39 -23.5379 2.00000 40 -23.5164 2.00000 41 -23.5113 2.00000 42 -23.4612 2.00000 43 -23.4535 2.00000 44 -23.4099 2.00000 45 -23.3933 2.00000 46 -23.3839 2.00000 47 -23.3772 2.00000 48 -23.3653 2.00000 49 -23.3123 2.00000 50 -23.3086 2.00000 51 -23.2607 2.00000 52 -23.2515 2.00000 53 -23.0805 2.00000 54 -23.0385 2.00000 55 -22.8255 2.00000 56 -22.8253 2.00000 57 -22.7743 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0.031346 3.28054 0.46341 8.73501 0.053544 0.039958 0.031346 3.05926 0.70159 20.38266 0.121130 -0.018559 -0.039058 8.65169 19.06531 20.38266 -0.121130 0.018559 -0.039058 7.42487 9.32638 16.73616 -0.097999 0.004071 0.089347 4.28608 10.44051 16.73616 0.097999 -0.004071 0.089347 4.33312 10.46903 12.22063 -0.017172 -0.007572 0.002910 7.37784 9.29787 12.22063 0.017172 0.007572 0.002910 5.08900 15.91136 9.46219 -0.051010 0.092667 -0.023063 6.62195 3.85554 9.46219 0.051010 -0.092667 -0.023063 6.65767 3.74062 19.75953 0.120464 -0.201321 -0.047494 5.05328 16.02627 19.75953 -0.120464 0.201321 -0.047494 4.01598 5.97670 17.54342 -0.005953 -0.079348 -0.065303 7.69497 13.79020 17.54342 0.005953 0.079348 -0.065303 7.84028 13.71282 11.53677 0.048215 -0.048942 0.093752 3.87067 6.05407 11.53677 -0.048215 0.048942 0.093752 8.50451 6.89887 6.58877 -0.001807 -0.028206 -0.005338 3.20644 12.86803 6.58877 0.001807 0.028206 -0.005338 9.83933 16.76882 14.33841 0.022430 0.008628 -0.036359 1.87162 2.99807 14.33841 -0.022430 -0.008628 -0.036359 3.92988 18.00796 6.20976 0.032099 -0.100828 0.026921 7.78108 1.75894 6.20976 -0.032099 0.100828 0.026921 3.19459 8.21401 14.36904 -0.030068 0.000785 -0.019864 8.51636 11.55289 14.36904 0.030068 -0.000785 -0.019864 4.62303 19.36753 6.55890 0.071350 0.032896 0.041274 7.08792 0.39936 6.55890 -0.071350 -0.032896 0.041274 3.46413 9.35969 15.39160 0.077317 0.061993 -0.078018 8.24682 10.40720 15.39160 -0.077317 -0.061993 -0.078018 7.92408 8.36243 6.23095 0.025221 -0.038638 0.014620 3.78687 11.40447 6.23095 -0.025221 0.038638 0.014620 9.19367 18.21975 14.46997 0.024895 0.061553 -0.028583 2.51728 1.54715 14.46997 -0.024895 -0.061553 -0.028583 8.33303 9.74608 6.82620 -0.049462 -0.031109 -0.030586 3.37792 10.02082 6.82620 0.049462 0.031109 -0.030586 9.43068 19.53581 15.31464 -0.021703 -0.048171 0.011405 2.28027 0.23109 15.31464 0.021703 0.048171 0.011405 8.72548 14.71050 8.92466 0.086930 -0.084625 -0.053116 2.98548 5.05640 8.92466 -0.086930 0.084625 -0.053116 3.25689 4.97877 20.24625 -0.027377 -0.005684 -0.005761 8.45406 14.78813 20.24625 0.027377 0.005684 -0.005761 7.61803 4.79291 16.89560 0.010484 0.022157 -0.016575 4.09292 14.97398 16.89560 -0.010484 -0.022157 -0.016575 4.35080 14.74934 12.03553 -0.063267 0.060218 0.024390 7.36016 5.01756 12.03553 0.063267 -0.060218 0.024390 7.97888 16.03505 8.50555 -0.008772 0.149191 -0.147287 3.73207 3.73184 8.50555 0.008772 -0.149191 -0.147287 4.30171 3.86332 20.70153 0.115639 -0.089719 0.201467 7.40925 15.90358 20.70153 -0.115639 0.089719 0.201467 6.75415 6.05613 16.46730 0.036147 -0.062028 0.073752 4.95680 13.71077 16.46730 -0.036147 0.062028 0.073752 5.17921 13.51395 12.57989 -0.025107 -0.084632 0.182771 6.53174 6.25295 12.57989 0.025107 0.084632 0.182771 3.47277 18.20956 12.53575 -0.074735 -0.014095 -0.038289 8.23818 1.55734 12.53575 0.074735 0.014095 -0.038289 8.69982 1.27183 16.77570 0.065018 -0.010689 0.018767 3.01113 18.49507 16.77570 -0.065018 0.010689 0.018767 2.32057 8.28587 20.51369 0.050091 0.071619 -0.047042 9.39038 11.48103 20.51369 -0.050091 -0.071619 -0.047042 9.91598 10.90876 8.69201 0.073417 -0.025881 0.039004 1.79497 8.85814 8.69201 -0.073417 0.025881 0.039004 3.94069 19.60381 13.16721 0.211139 -0.011566 0.090083 7.77026 0.16308 13.16721 -0.211139 0.011566 0.090083 7.18137 1.30454 16.44056 -0.027027 0.009093 -0.012043 4.52959 18.46236 16.44056 0.027027 -0.009093 -0.012043 3.64560 8.99791 20.90405 -0.016926 -0.013573 0.011293 8.06535 10.76898 20.90405 0.016926 0.013573 0.011293 8.48068 11.23168 8.25820 0.002011 0.063697 0.000046 3.23027 8.53522 8.25820 -0.002011 -0.063697 0.000046 7.54280 18.91358 8.87456 0.025019 0.022425 0.046917 4.16815 0.85331 8.87456 -0.025019 -0.022425 0.046917 3.78239 1.34927 20.35267 -0.011145 0.011756 -0.018391 7.92856 18.41763 20.35267 0.011145 -0.011756 -0.018391 6.54917 8.95772 16.98464 -0.088690 0.021525 0.027957 5.16178 10.80918 16.98464 0.088690 -0.021525 0.027957 5.06435 11.07738 12.43326 -0.044705 -0.007775 0.061374 6.64660 8.68952 12.43326 0.044705 0.007775 0.061374 8.89707 18.60944 8.21774 0.016408 -0.027459 0.037948 2.81388 1.15746 8.21774 -0.016408 0.027459 0.037948 2.25040 1.12008 20.80366 -0.135780 0.060622 0.072829 9.46055 18.64682 20.80366 0.135780 -0.060622 0.072829 7.92848 8.57913 16.35610 0.069130 -0.053092 -0.033896 3.78247 11.18776 16.35610 -0.069130 0.053092 -0.033896 3.84664 10.31855 13.06672 0.076848 -0.163236 -0.042665 7.86432 9.44835 13.06672 -0.076848 0.163236 -0.042665 4.80433 15.94583 8.51730 0.050728 0.008251 0.014788 6.90662 3.82106 8.51730 -0.050728 -0.008251 0.014788 6.96148 4.10978 20.60225 0.027108 0.036528 0.031094 4.74947 15.65712 20.60225 -0.027108 -0.036528 0.031094 3.84264 5.98051 16.57658 0.013418 0.024648 0.005689 7.86832 13.78639 16.57658 -0.013418 -0.024648 0.005689 7.92554 13.83485 12.52586 0.005602 -0.029191 -0.021903 3.78541 5.93205 12.52586 -0.005602 0.029191 -0.021903 4.86194 16.79181 9.83680 0.039035 -0.054710 -0.046438 6.84901 2.97509 9.83680 -0.039035 0.054710 -0.046438 7.19632 2.89179 19.62462 -0.123796 0.119391 -0.007857 4.51464 16.87511 19.62462 0.123796 -0.119391 -0.007857 3.90130 6.90331 17.85213 0.030992 0.153018 0.008588 7.80965 12.86358 17.85213 -0.030992 -0.153018 0.008588 8.24722 12.82507 11.36099 -0.031810 0.088409 0.025252 3.46373 6.94183 11.36099 0.031810 -0.088409 0.025252 8.21027 5.97794 6.36915 0.013621 -0.012409 0.009041 3.50068 13.78896 6.36915 -0.013621 0.012409 0.009041 9.32244 15.96854 14.60223 -0.009852 -0.075015 -0.017153 2.38852 3.79836 14.60223 0.009852 0.075015 -0.017153 9.47918 6.85104 6.75581 -0.027743 -0.026453 0.049857 2.23177 12.91586 6.75581 0.027743 0.026453 0.049857 10.71834 16.69773 14.80526 -0.009482 -0.011120 0.010680 0.99261 3.06916 14.80526 0.009482 0.011120 0.010680 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000002 -0.077228 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.1835466761 eV energy without entropy= -1371.1835466761 energy(sigma->0) = -1371.18354668 d Force = 0.2881380E-01[-0.263E-03, 0.579E-01] d Energy = 0.2921551E-01-0.402E-03 d Force =-0.4922596E+01[-0.462E+01,-0.523E+01] d Ewald =-0.4922828E+01 0.232E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1591750E-01 (-0.5000573E+00) number of electron 1119.9999954 magnetization augmentation part 70.0331092 magnetization free energy = -0.134932573467E+04 energy without entropy= -0.134932573467E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1077888E-01 (-0.1178806E-01) number of electron 1119.9999954 magnetization augmentation part 70.0328455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9799 0.9799 free energy = -0.134933651355E+04 energy without entropy= -0.134933651355E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4904966E-03 (-0.2529363E-03) number of electron 1119.9999954 magnetization augmentation part 70.0336787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3896 1.0550 1.7243 free energy = -0.134933602305E+04 energy without entropy= -0.134933602305E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6925700E-04 (-0.1532265E-03) number of electron 1119.9999954 magnetization augmentation part 70.0334482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3516 2.0669 0.9940 0.9940 free energy = -0.134933595379E+04 energy without entropy= -0.134933595379E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.1705461E-04 (-0.2752986E-04) number of electron 1119.9999954 magnetization augmentation part 70.0334482 magnetization free energy = -0.134933597085E+04 energy without entropy= -0.134933597085E+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 -39.6136 2 -39.6136 3 -38.0449 4 -38.0449 5 -39.2789 6 -39.2789 7 -37.6867 8 -37.6867 9 -38.0591 10 -38.0591 11 -36.9853 12 -36.9853 13 -36.7505 14 -36.7505 15 -38.6213 16 -38.6213 17 -41.8042 18 -44.0143 19 -43.5716 20 -41.8094 21 -42.3783 22 -42.3783 23 -40.9766 24 -40.9766 25 -42.2918 26 -42.2918 27 -40.9965 28 -40.9965 29 -40.6688 30 -40.6688 31 -42.8134 32 -42.8134 33 -98.1887 34 -98.1887 35 -97.2942 36 -97.2942 37 -96.1826 38 -96.1826 39 -99.1515 40 -99.1515 41 -98.4173 42 -98.4173 43 -96.0900 44 -96.0900 45 -96.7854 46 -96.7854 47 -98.1780 48 -98.1780 49 -97.1857 50 -97.1857 51 -96.3381 52 -96.3381 53 -96.5193 54 -96.5193 55 -95.8061 56 -95.8061 57 -95.9919 58 -95.9919 59 -95.6547 60 -95.6547 61 -94.1738 62 -94.1738 63 -97.1946 64 -97.1946 65 -77.9062 66 -77.9062 67 -75.9016 68 -75.9016 69 -76.2942 70 -76.2942 71 -77.8961 72 -77.8961 73 -77.8094 74 -77.8094 75 -76.7328 76 -76.7328 77 -75.9828 78 -75.9828 79 -78.6059 80 -78.6059 81 -77.6674 82 -77.6674 83 -76.8072 84 -76.8072 85 -75.8058 86 -75.8058 87 -78.6481 88 -78.6481 89 -77.6603 90 -77.6603 91 -77.0548 92 -77.0548 93 -75.3893 94 -75.3893 95 -78.9800 96 -78.9800 97 -78.3262 98 -78.3262 99 -75.4354 100 -75.4354 101 -76.5687 102 -76.5687 103 -77.7101 104 -77.7101 105 -78.0022 106 -78.0022 107 -76.0196 108 -76.0196 109 -76.3916 110 -76.3916 111 -77.9208 112 -77.9208 113 -77.8090 114 -77.8090 115 -76.8669 116 -76.8669 117 -75.9314 118 -75.9314 119 -78.7085 120 -78.7085 121 -77.8117 122 -77.8117 123 -75.5029 124 -75.5029 125 -76.1695 126 -76.1695 127 -77.4757 128 -77.4757 129 -79.6939 130 -79.6939 131 -78.1573 132 -78.1573 133 -79.4925 134 -79.4925 135 -77.5864 136 -77.5864 137 -78.8251 138 -78.8251 139 -76.9410 140 -76.9410 141 -77.4588 142 -77.4588 143 -77.9242 144 -77.9242 145 -77.4556 146 -77.4556 147 -77.8276 148 -77.8276 149 -75.8420 150 -75.8420 151 -79.4644 152 -79.4644 153 -78.7550 154 -78.7550 155 -76.9315 156 -76.9315 157 -77.7062 158 -77.7062 159 -78.4160 160 -78.4160 161 -78.7020 162 -78.7020 163 -77.2466 164 -77.2466 165 -77.2681 166 -77.2681 167 -78.1131 168 -78.1131 169 -78.8968 170 -78.8968 171 -77.6446 172 -77.6446 173 -42.7604 174 -42.7604 175 -41.7255 176 -41.7255 177 -43.3032 178 -43.3032 179 -41.3195 180 -41.3195 181 -42.2618 182 -42.2618 183 -40.5246 184 -40.5246 185 -43.0794 186 -43.0794 187 -40.9881 188 -40.9881 189 -42.4137 190 -42.4137 191 -39.3038 192 -39.3038 193 -40.7828 194 -40.7828 195 -40.9843 196 -40.9843 197 -42.0419 198 -42.0419 199 -41.1728 200 -41.1728 201 -41.0359 202 -41.0359 203 -41.2507 204 -41.2507 205 -40.9137 206 -40.9137 207 -41.1355 208 -41.1355 209 -39.1310 210 -39.1310 211 -42.9663 212 -42.9663 213 -40.8057 214 -40.8057 215 -41.3643 216 -41.3643 217 -39.2347 218 -39.2347 219 -42.9925 220 -42.9925 221 -42.4532 222 -42.4532 223 -40.9945 224 -40.9945 225 -41.2206 226 -41.2206 227 -42.1360 228 -42.1360 229 -42.2489 230 -42.2489 231 -39.8548 232 -39.8548 233 -41.3307 234 -41.3307 235 -41.6564 236 -41.6564 237 -42.2281 238 -42.2281 239 -41.4139 240 -41.4139 241 -40.9458 242 -40.9458 243 -41.3870 244 -41.3870 245 -42.1030 246 -42.1030 247 -39.9428 248 -39.9428 249 -40.5469 250 -40.5469 251 -41.5045 252 -41.5045 253 -42.3622 254 -42.3622 255 -41.2372 256 -41.2372 257 -42.3879 258 -42.3879 259 -40.8918 260 -40.8918 E-fermi : -1.3987 XC(G=0): -5.0831 alpha+bet : -4.2727 Fermi energy: -1.3986628569 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3323 2.00000 2 -32.3323 2.00000 3 -32.0108 2.00000 4 -32.0108 2.00000 5 -31.3462 2.00000 6 -31.3462 2.00000 7 -30.7916 2.00000 8 -30.7916 2.00000 9 -30.7620 2.00000 10 -30.7620 2.00000 11 -30.4166 2.00000 12 -30.4166 2.00000 13 -29.7182 2.00000 14 -29.7182 2.00000 15 -29.4792 2.00000 16 -29.4792 2.00000 17 -27.6066 2.00000 18 -27.5565 2.00000 19 -26.8184 2.00000 20 -26.7752 2.00000 21 -26.6213 2.00000 22 -26.5905 2.00000 23 -26.5630 2.00000 24 -26.5143 2.00000 25 -25.7145 2.00000 26 -25.6418 2.00000 27 -25.1706 2.00000 28 -25.1022 2.00000 29 -24.5341 2.00000 30 -24.5009 2.00000 31 -24.4798 2.00000 32 -24.4570 2.00000 33 -24.2884 2.00000 34 -24.2713 2.00000 35 -24.2551 2.00000 36 -24.2483 2.00000 37 -24.0615 2.00000 38 -24.0300 2.00000 39 -23.5326 2.00000 40 -23.5077 2.00000 41 -23.5039 2.00000 42 -23.4485 2.00000 43 -23.4414 2.00000 44 -23.4036 2.00000 45 -23.3995 2.00000 46 -23.3861 2.00000 47 -23.3836 2.00000 48 -23.3648 2.00000 49 -23.3190 2.00000 50 -23.3144 2.00000 51 -23.2625 2.00000 52 -23.2515 2.00000 53 -23.0814 2.00000 54 -23.0389 2.00000 55 -22.8278 2.00000 56 -22.8278 2.00000 57 -22.7797 2.00000 58 -22.7534 2.00000 59 -22.6927 2.00000 60 -22.6826 2.00000 61 -22.6813 2.00000 62 -22.6667 2.00000 63 -22.6562 2.00000 64 -22.6423 2.00000 65 -22.5411 2.00000 66 -22.5374 2.00000 67 -22.5085 2.00000 68 -22.5014 2.00000 69 -22.4698 2.00000 70 -22.4558 2.00000 71 -22.4276 2.00000 72 -22.4149 2.00000 73 -22.3791 2.00000 74 -22.3747 2.00000 75 -22.3721 2.00000 76 -22.3677 2.00000 77 -22.3656 2.00000 78 -22.3429 2.00000 79 -22.3172 2.00000 80 -22.3120 2.00000 81 -22.3022 2.00000 82 -22.2949 2.00000 83 -22.2670 2.00000 84 -22.2126 2.00000 85 -22.1421 2.00000 86 -22.1083 2.00000 87 -22.1062 2.00000 88 -22.1046 2.00000 89 -21.9343 2.00000 90 -21.9338 2.00000 91 -21.8834 2.00000 92 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-0.055914 -0.042776 7.69165 13.78864 17.54246 0.002548 0.055914 -0.042776 7.84025 13.71130 11.53811 0.019011 -0.004051 0.044892 3.87070 6.05559 11.53811 -0.019011 0.004051 0.044892 8.50319 6.89725 6.58964 0.001555 -0.006196 -0.005750 3.20776 12.86964 6.58964 -0.001555 0.006196 -0.005750 9.83822 16.76888 14.33470 0.018926 -0.003066 -0.033179 1.87273 2.99802 14.33470 -0.018926 0.003066 -0.033179 3.93229 18.00609 6.21221 0.027454 -0.056913 0.021801 7.77866 1.76080 6.21221 -0.027454 0.056913 0.021801 3.19443 8.21495 14.36754 -0.025676 0.000279 -0.016024 8.51653 11.55195 14.36754 0.025676 -0.000279 -0.016024 4.62481 19.36791 6.55899 0.041604 0.018510 0.027194 7.08615 0.39899 6.55899 -0.041604 -0.018510 0.027194 3.46862 9.36324 15.38646 0.080998 0.060570 -0.061049 8.24233 10.40365 15.38646 -0.080998 -0.060570 -0.061049 7.92449 8.36044 6.23327 0.022584 -0.014983 0.014236 3.78646 11.40645 6.23327 -0.022584 0.014983 0.014236 9.19413 18.21917 14.47306 0.025190 0.046804 -0.035031 2.51682 1.54773 14.47306 -0.025190 -0.046804 -0.035031 8.33201 9.74623 6.82703 -0.039074 -0.029974 -0.024409 3.37894 10.02066 6.82703 0.039074 0.029974 -0.024409 9.43628 19.53918 15.31035 -0.035162 -0.051949 0.018402 2.27467 0.22771 15.31035 0.035162 0.051949 0.018402 8.72704 14.70908 8.92447 0.048060 -0.053139 -0.036672 2.98391 5.05781 8.92447 -0.048060 0.053139 -0.036672 3.25654 4.97833 20.24675 -0.026798 -0.004881 -0.007688 8.45442 14.78857 20.24675 0.026798 0.004881 -0.007688 7.61972 4.78988 16.89615 0.013792 0.020839 -0.016514 4.09124 14.97702 16.89615 -0.013792 -0.020839 -0.016514 4.35142 14.75008 12.03475 -0.057199 0.052779 0.018731 7.35953 5.01682 12.03475 0.057199 -0.052779 0.018731 7.97930 16.03447 8.50483 -0.007258 0.111373 -0.105235 3.73165 3.73243 8.50483 0.007258 -0.111373 -0.105235 4.30698 3.86649 20.70306 0.064833 -0.042965 0.103549 7.40397 15.90041 20.70306 -0.064833 0.042965 0.103549 6.75608 6.05305 16.46884 0.032388 -0.049972 0.060921 4.95488 13.71384 16.46884 -0.032388 0.049972 0.060921 5.17926 13.51356 12.58062 -0.037513 -0.046287 0.121093 6.53170 6.25334 12.58062 0.037513 0.046287 0.121093 3.47085 18.21237 12.54205 -0.066450 0.012968 -0.047995 8.24011 1.55452 12.54205 0.066450 -0.012968 -0.047995 8.70306 1.27067 16.78012 0.054792 -0.014194 0.020948 3.00789 18.49623 16.78012 -0.054792 0.014194 0.020948 2.32164 8.28645 20.51313 0.018246 0.032256 -0.050660 9.38932 11.48044 20.51313 -0.018246 -0.032256 -0.050660 9.92028 10.90512 8.69499 0.051552 -0.032613 0.038144 1.79067 8.86178 8.69499 -0.051552 0.032613 0.038144 3.94447 19.60927 13.16647 0.199245 -0.025645 0.086882 7.76648 0.15763 13.16647 -0.199245 0.025645 0.086882 7.18411 1.30562 16.44252 -0.010627 0.004900 -0.011064 4.52684 18.46128 16.44252 0.010627 -0.004900 -0.011064 3.64446 8.99706 20.90353 0.004745 -0.006365 0.011816 8.06649 10.76984 20.90353 -0.004745 0.006365 0.011816 8.48615 11.23553 8.25919 0.028959 0.037377 0.011778 3.22481 8.53136 8.25919 -0.028959 -0.037377 0.011778 7.54136 18.91351 8.87929 0.030261 0.023447 0.044700 4.16959 0.85339 8.87929 -0.030261 -0.023447 0.044700 3.78129 1.35318 20.35297 -0.009920 0.018761 -0.017004 7.92967 18.41372 20.35297 0.009920 -0.018761 -0.017004 6.54576 8.95731 16.98771 -0.078358 0.023535 0.024305 5.16519 10.80958 16.98771 0.078358 -0.023535 0.024305 5.06051 11.07810 12.43294 -0.036476 -0.003608 0.062697 6.65044 8.68879 12.43294 0.036476 0.003608 0.062697 8.89439 18.60902 8.21813 -0.012847 0.005091 0.063231 2.81656 1.15788 8.21813 0.012847 -0.005091 0.063231 2.24873 1.12107 20.80371 -0.097929 0.045241 0.053420 9.46223 18.64583 20.80371 0.097929 -0.045241 0.053420 7.92437 8.57735 16.35581 0.041851 -0.021332 -0.015374 3.78658 11.18955 16.35581 -0.041851 0.021332 -0.015374 3.85370 10.30528 13.06911 0.053989 -0.168166 -0.027065 7.85725 9.46161 13.06911 -0.053989 0.168166 -0.027065 4.80680 15.94682 8.51708 0.044000 0.009508 -0.010015 6.90415 3.82007 8.51708 -0.044000 -0.009508 -0.010015 6.96381 4.10976 20.60250 0.016111 0.011413 -0.012654 4.74714 15.65714 20.60250 -0.016111 -0.011413 -0.012654 3.84351 5.98141 16.57637 0.010946 0.030255 -0.005169 7.86744 13.78549 16.57637 -0.010946 -0.030255 -0.005169 7.92590 13.83422 12.52601 0.010503 -0.027915 0.013474 3.78506 5.93268 12.52601 -0.010503 0.027915 0.013474 4.86569 16.79270 9.83574 0.030771 -0.022698 -0.030519 6.84527 2.97419 9.83574 -0.030771 0.022698 -0.030519 7.19388 2.89087 19.62427 -0.083068 0.068621 -0.006748 4.51707 16.87603 19.62427 0.083068 -0.068621 -0.006748 3.90759 6.90586 17.85223 0.036998 0.115340 -0.008179 7.80336 12.86103 17.85223 -0.036998 -0.115340 -0.008179 8.24633 12.82439 11.36127 -0.014868 0.054491 0.024100 3.46462 6.94250 11.36127 0.014868 -0.054491 0.024100 8.20663 5.97755 6.36901 0.013283 -0.021890 0.007266 3.50433 13.78935 6.36901 -0.013283 0.021890 0.007266 9.32123 15.96878 14.60051 -0.004841 -0.064822 -0.023692 2.38972 3.79812 14.60051 0.004841 0.064822 -0.023692 9.47810 6.84725 6.75533 -0.029319 -0.021919 0.047788 2.23285 12.91965 6.75533 0.029319 0.021919 0.047788 10.71662 16.69842 14.80260 -0.002625 -0.012943 0.012172 0.99433 3.06848 14.80260 0.002625 0.012943 0.012172 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000002 -0.120876 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2100139335 eV energy without entropy= -1371.2100139335 energy(sigma->0) = -1371.21001393 d Force = 0.2623069E-01[ 0.220E-01, 0.305E-01] d Energy = 0.2646726E-01-0.237E-03 d Force =-0.1043571E+02[-0.104E+02,-0.105E+02] d Ewald =-0.1043569E+02-0.183E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026467 1 .order -0.026231 -0.030482 -0.021979 (g-gl).g = 0.195E+00 g.g = 0.198E+00 gl.gl = 0.120E+00 g(Force) = 0.198E+00 g(Stress)= 0.000E+00 ortho =-0.382E-03 gamma = 1.62462 trial = 0.15474 opt step = 0.55471 (harmonic = 0.55471) maximal distance =0.04756143 next E = -1371.238182 (d E = -0.05464) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4163898E-01 (-0.3331703E+01) number of electron 1119.9999930 magnetization augmentation part 70.0236405 magnetization free energy = -0.134929431481E+04 energy without entropy= -0.134929431481E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.7150383E-01 (-0.7875585E-01) number of electron 1119.9999930 magnetization augmentation part 70.0243985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9728 0.9728 free energy = -0.134936581864E+04 energy without entropy= -0.134936581864E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3696191E-02 (-0.1711288E-02) number of electron 1119.9999930 magnetization augmentation part 70.0243122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3774 1.0602 1.6946 free energy = -0.134936212245E+04 energy without entropy= -0.134936212245E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.8296853E-03 (-0.1082606E-02) number of electron 1119.9999930 magnetization augmentation part 70.0228758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 2.0492 0.9899 0.9899 free energy = -0.134936129277E+04 energy without entropy= -0.134936129277E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.2311266E-05 (-0.2007103E-03) number of electron 1119.9999930 magnetization augmentation part 70.0224182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 2.3672 1.0689 1.0689 0.8182 free energy = -0.134936129508E+04 energy without entropy= -0.134936129508E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.3589861E-04 (-0.3991900E-04) number of electron 1119.9999930 magnetization augmentation part 70.0224182 magnetization free energy = -0.134936133098E+04 energy without entropy= -0.134936133098E+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 -39.6224 2 -39.6224 3 -38.0317 4 -38.0317 5 -39.3068 6 -39.3068 7 -37.6727 8 -37.6727 9 -38.0547 10 -38.0547 11 -36.9735 12 -36.9735 13 -36.7478 14 -36.7478 15 -38.6366 16 -38.6366 17 -41.8048 18 -43.9984 19 -43.6154 20 -41.8060 21 -42.3645 22 -42.3645 23 -40.9694 24 -40.9694 25 -42.2972 26 -42.2972 27 -40.9688 28 -40.9688 29 -40.6848 30 -40.6848 31 -42.7904 32 -42.7904 33 -98.1835 34 -98.1835 35 -97.2917 36 -97.2917 37 -96.1790 38 -96.1790 39 -99.1467 40 -99.1467 41 -98.4381 42 -98.4381 43 -96.0765 44 -96.0765 45 -96.7840 46 -96.7840 47 -98.1608 48 -98.1608 49 -97.2032 50 -97.2032 51 -96.3255 52 -96.3255 53 -96.5378 54 -96.5378 55 -95.8053 56 -95.8053 57 -95.9825 58 -95.9825 59 -95.6407 60 -95.6407 61 -94.1635 62 -94.1635 63 -97.2100 64 -97.2100 65 -77.9107 66 -77.9107 67 -75.8664 68 -75.8664 69 -76.3080 70 -76.3080 71 -77.8814 72 -77.8814 73 -77.7958 74 -77.7958 75 -76.7458 76 -76.7458 77 -76.0018 78 -76.0018 79 -78.5757 80 -78.5757 81 -77.6920 82 -77.6920 83 -76.7754 84 -76.7754 85 -75.8343 86 -75.8343 87 -78.6548 88 -78.6548 89 -77.6470 90 -77.6470 91 -77.0642 92 -77.0642 93 -75.3372 94 -75.3372 95 -78.9734 96 -78.9734 97 -78.3875 98 -78.3875 99 -75.4594 100 -75.4594 101 -76.5777 102 -76.5777 103 -77.6679 104 -77.6679 105 -78.0134 106 -78.0134 107 -75.9843 108 -75.9843 109 -76.4204 110 -76.4204 111 -77.8923 112 -77.8923 113 -77.7938 114 -77.7938 115 -76.8648 116 -76.8648 117 -75.9290 118 -75.9290 119 -78.7126 120 -78.7126 121 -77.8082 122 -77.8082 123 -75.4860 124 -75.4860 125 -76.1123 126 -76.1123 127 -77.4931 128 -77.4931 129 -79.6927 130 -79.6927 131 -78.1909 132 -78.1909 133 -79.4857 134 -79.4857 135 -77.5936 136 -77.5936 137 -78.8079 138 -78.8079 139 -76.9185 140 -76.9185 141 -77.4563 142 -77.4563 143 -77.9136 144 -77.9136 145 -77.4480 146 -77.4480 147 -77.8237 148 -77.8237 149 -75.8667 150 -75.8667 151 -79.4468 152 -79.4468 153 -78.7513 154 -78.7513 155 -76.9051 156 -76.9051 157 -77.7024 158 -77.7024 159 -78.3985 160 -78.3985 161 -78.7006 162 -78.7006 163 -77.2468 164 -77.2468 165 -77.2535 166 -77.2535 167 -78.1020 168 -78.1020 169 -78.9244 170 -78.9244 171 -77.6424 172 -77.6424 173 -42.7222 174 -42.7222 175 -41.7469 176 -41.7469 177 -43.2819 178 -43.2819 179 -41.3573 180 -41.3573 181 -42.2409 182 -42.2409 183 -40.5308 184 -40.5308 185 -43.0823 186 -43.0823 187 -40.9920 188 -40.9920 189 -42.3718 190 -42.3718 191 -39.2769 192 -39.2769 193 -40.7754 194 -40.7754 195 -40.9600 196 -40.9600 197 -41.9851 198 -41.9851 199 -41.0748 200 -41.0748 201 -41.0503 202 -41.0503 203 -41.1882 204 -41.1882 205 -40.8942 206 -40.8942 207 -41.1155 208 -41.1155 209 -39.1855 210 -39.1855 211 -42.9417 212 -42.9417 213 -40.7810 214 -40.7810 215 -41.3633 216 -41.3633 217 -39.2513 218 -39.2513 219 -42.9577 220 -42.9577 221 -42.4441 222 -42.4441 223 -40.9750 224 -40.9750 225 -41.2027 226 -41.2027 227 -42.1241 228 -42.1241 229 -42.2233 230 -42.2233 231 -39.8138 232 -39.8138 233 -41.3057 234 -41.3057 235 -41.6284 236 -41.6284 237 -42.2511 238 -42.2511 239 -41.3827 240 -41.3827 241 -40.9423 242 -40.9423 243 -41.4024 244 -41.4024 245 -42.1239 246 -42.1239 247 -39.9815 248 -39.9815 249 -40.5122 250 -40.5122 251 -41.5153 252 -41.5153 253 -42.3943 254 -42.3943 255 -41.2156 256 -41.2156 257 -42.4083 258 -42.4083 259 -40.8905 260 -40.8905 E-fermi : -1.3992 XC(G=0): -5.0815 alpha+bet : -4.2727 Fermi energy: -1.3992213837 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3410 2.00000 2 -32.3410 2.00000 3 -32.0381 2.00000 4 -32.0381 2.00000 5 -31.3610 2.00000 6 -31.3610 2.00000 7 -30.7872 2.00000 8 -30.7872 2.00000 9 -30.7491 2.00000 10 -30.7491 2.00000 11 -30.4027 2.00000 12 -30.4027 2.00000 13 -29.7060 2.00000 14 -29.7060 2.00000 15 -29.4763 2.00000 16 -29.4763 2.00000 17 -27.6011 2.00000 18 -27.5510 2.00000 19 -26.8304 2.00000 20 -26.7861 2.00000 21 -26.6221 2.00000 22 -26.5728 2.00000 23 -26.5642 2.00000 24 -26.4985 2.00000 25 -25.7129 2.00000 26 -25.6398 2.00000 27 -25.1699 2.00000 28 -25.0985 2.00000 29 -24.5328 2.00000 30 -24.4783 2.00000 31 -24.4679 2.00000 32 -24.4238 2.00000 33 -24.2664 2.00000 34 -24.2473 2.00000 35 -24.2325 2.00000 36 -24.2246 2.00000 37 -24.0446 2.00000 38 -24.0118 2.00000 39 -23.5239 2.00000 40 -23.4922 2.00000 41 -23.4880 2.00000 42 -23.4255 2.00000 43 -23.4164 2.00000 44 -23.4082 2.00000 45 -23.4006 2.00000 46 -23.3890 2.00000 47 -23.3751 2.00000 48 -23.3510 2.00000 49 -23.3302 2.00000 50 -23.3225 2.00000 51 -23.2653 2.00000 52 -23.2500 2.00000 53 -23.0784 2.00000 54 -23.0351 2.00000 55 -22.8289 2.00000 56 -22.8285 2.00000 57 -22.7960 2.00000 58 -22.7696 2.00000 59 -22.7020 2.00000 60 -22.6912 2.00000 61 -22.6780 2.00000 62 -22.6633 2.00000 63 -22.6609 2.00000 64 -22.6359 2.00000 65 -22.5425 2.00000 66 -22.5383 2.00000 67 -22.5071 2.00000 68 -22.5045 2.00000 69 -22.4466 2.00000 70 -22.4339 2.00000 71 -22.4306 2.00000 72 -22.4121 2.00000 73 -22.3906 2.00000 74 -22.3626 2.00000 75 -22.3597 2.00000 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-0.039205 -0.040349 0.009883 5.09621 15.91585 9.45930 0.012041 -0.043492 0.032367 6.61474 3.85105 9.45930 -0.012041 0.043492 0.032367 6.65788 3.73428 19.76223 0.005864 0.088259 0.116022 5.05307 16.03262 19.76223 -0.005864 -0.088259 0.116022 4.02786 5.98229 17.53996 -0.002460 0.025592 0.043892 7.68309 13.78461 17.53996 0.002460 -0.025592 0.043892 7.84018 13.70738 11.54156 -0.031716 0.090940 -0.061237 3.87078 6.05952 11.54156 0.031716 -0.090940 -0.061237 8.49978 6.89307 6.59189 0.020684 0.006690 0.012878 3.21117 12.87382 6.59189 -0.020684 -0.006690 0.012878 9.83535 16.76902 14.32511 -0.013405 -0.037427 -0.006696 1.87561 2.99787 14.32511 0.013405 0.037427 -0.006696 3.93854 18.00128 6.21857 0.014996 0.056377 0.005500 7.77241 1.76561 6.21857 -0.014996 -0.056377 0.005500 3.19400 8.21737 14.36367 -0.015311 0.005545 -0.006311 8.51695 11.54953 14.36367 0.015311 -0.005545 -0.006311 4.62939 19.36887 6.55921 -0.032968 -0.017906 -0.010423 7.08156 0.39803 6.55921 0.032968 0.017906 -0.010423 3.48022 9.37242 15.37316 0.089693 0.055244 -0.024307 8.23073 10.39448 15.37316 -0.089693 -0.055244 -0.024307 7.92555 8.35530 6.23927 0.015269 0.044327 0.012608 3.78540 11.41160 6.23927 -0.015269 -0.044327 0.012608 9.19532 18.21768 14.48104 0.026045 0.010380 -0.052365 2.51563 1.54922 14.48104 -0.026045 -0.010380 -0.052365 8.32938 9.74662 6.82918 -0.011946 -0.026724 -0.007691 3.38157 10.02027 6.82918 0.011946 0.026724 -0.007691 9.45077 19.54791 15.29925 -0.074667 -0.066736 0.027539 2.26018 0.21899 15.29925 0.074667 0.066736 0.027539 8.73109 14.70543 8.92398 -0.048190 0.024956 0.005143 2.97987 5.06147 8.92398 0.048190 -0.024956 0.005143 3.25561 4.97718 20.24802 -0.025461 -0.002479 -0.013267 8.45534 14.78972 20.24802 0.025461 0.002479 -0.013267 7.62408 4.78203 16.89756 0.023510 0.015596 -0.017404 4.08688 14.98486 16.89756 -0.023510 -0.015596 -0.017404 4.35302 14.75200 12.03273 -0.041052 0.033209 0.002999 7.35793 5.01490 12.03273 0.041052 -0.033209 0.002999 7.98039 16.03297 8.50297 -0.003461 0.015689 0.001761 3.73056 3.73393 8.50297 0.003461 -0.015689 0.001761 4.32062 3.87469 20.70700 -0.071298 0.072804 -0.149487 7.39033 15.89221 20.70700 0.071298 -0.072804 -0.149487 6.76106 6.04510 16.47280 0.022757 -0.020258 0.027186 4.94990 13.72179 16.47280 -0.022757 0.020258 0.027186 5.17938 13.51255 12.58250 -0.067996 0.050389 -0.036658 6.53158 6.25435 12.58250 0.067996 -0.050389 -0.036658 3.46588 18.21966 12.55833 -0.044560 0.085028 -0.075047 8.24508 1.54724 12.55833 0.044560 -0.085028 -0.075047 8.71143 1.26766 16.79154 0.026653 -0.024821 0.024289 2.99953 18.49923 16.79154 -0.026653 0.024821 0.024289 2.32438 8.28796 20.51168 -0.063390 -0.069413 -0.059156 9.38657 11.47894 20.51168 0.063390 0.069413 -0.059156 9.93139 10.89572 8.70268 -0.005507 -0.049375 0.036587 1.77956 8.87117 8.70268 0.005507 0.049375 0.036587 3.95424 19.62337 13.16455 0.164070 -0.065437 0.074207 7.75671 0.14352 13.16455 -0.164070 0.065437 0.074207 7.19122 1.30840 16.44758 0.034789 -0.006986 -0.008748 4.51973 18.45850 16.44758 -0.034789 0.006986 -0.008748 3.64152 8.99484 20.90219 0.059506 0.012246 0.012223 8.06943 10.77206 20.90219 -0.059506 -0.012246 0.012223 8.50027 11.24549 8.26176 0.100541 -0.033594 0.043172 3.21069 8.52141 8.26176 -0.100541 0.033594 0.043172 7.53766 18.91331 8.89150 0.045125 0.026877 0.038768 4.17329 0.85359 8.89150 -0.045125 -0.026877 0.038768 3.77844 1.36328 20.35373 -0.003934 0.039407 -0.014962 7.93251 18.40361 20.35373 0.003934 -0.039407 -0.014962 6.53694 8.95628 16.99565 -0.054506 0.026843 0.014116 5.17401 10.81062 16.99565 0.054506 -0.026843 0.014116 5.05057 11.07999 12.43210 -0.029700 -0.005375 0.064725 6.66038 8.68691 12.43210 0.029700 0.005375 0.064725 8.88745 18.60794 8.21914 -0.087643 0.087396 0.128433 2.82350 1.15896 8.21914 0.087643 -0.087396 0.128433 2.24440 1.12361 20.80382 -0.002276 0.008645 0.003750 9.46656 18.64328 20.80382 0.002276 -0.008645 0.003750 7.91376 8.57273 16.35506 -0.027997 0.057400 0.030199 3.79719 11.19417 16.35506 0.027997 -0.057400 0.030199 3.87197 10.27099 13.07529 0.004506 -0.177066 -0.002529 7.83898 9.49591 13.07529 -0.004506 0.177066 -0.002529 4.81319 15.94938 8.51653 0.026060 0.012724 -0.073935 6.89777 3.81752 8.51653 -0.026060 -0.012724 -0.073935 6.96983 4.10971 20.60316 -0.012967 -0.053952 -0.125745 4.74112 15.65719 20.60316 0.012967 0.053952 -0.125745 3.84576 5.98374 16.57584 0.004279 0.044151 -0.034814 7.86519 13.78316 16.57584 -0.004279 -0.044151 -0.034814 7.92681 13.83259 12.52641 0.023181 -0.024517 0.106381 3.78414 5.93430 12.52641 -0.023181 0.024517 0.106381 4.87537 16.79501 9.83301 0.010371 0.061604 0.011223 6.83558 2.97188 9.83301 -0.010371 -0.061604 0.011223 7.18757 2.88848 19.62336 0.022920 -0.065127 -0.006076 4.52338 16.87842 19.62336 -0.022920 0.065127 -0.006076 3.92386 6.91245 17.85250 0.051273 0.018674 -0.051757 7.78709 12.85445 17.85250 -0.051273 -0.018674 -0.051757 8.24402 12.82265 11.36199 0.029765 -0.036115 0.019868 3.46693 6.94425 11.36199 -0.029765 0.036115 0.019868 8.19721 5.97654 6.36866 0.014290 -0.043028 0.002649 3.51374 13.79035 6.36866 -0.014290 0.043028 0.002649 9.31811 15.96941 14.59606 0.010295 -0.034979 -0.043593 2.39284 3.79748 14.59606 -0.010295 0.034979 -0.043593 9.47531 6.83745 6.75407 -0.035979 -0.010043 0.041902 2.23564 12.92945 6.75407 0.035979 0.010043 0.041902 10.71218 16.70019 14.79573 0.011259 -0.016523 0.012447 0.99878 3.06671 14.79573 -0.011259 0.016523 0.012447 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000000 -0.073145 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2359211109 eV energy without entropy= -1371.2359211109 energy(sigma->0) = -1371.23592111 d Force = 0.2563646E-01[-0.554E-02, 0.568E-01] d Energy = 0.2590718E-01-0.271E-03 d Force =-0.2659976E+02[-0.263E+02,-0.269E+02] d Ewald =-0.2659937E+02-0.392E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1346807E-01 (-0.7206638E+00) number of electron 1119.9999916 magnetization augmentation part 70.0307314 magnetization free energy = -0.134937476315E+04 energy without entropy= -0.134937476315E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1556248E-01 (-0.1694244E-01) number of electron 1119.9999916 magnetization augmentation part 70.0264536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9409 0.9409 free energy = -0.134939032563E+04 energy without entropy= -0.134939032563E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.6666062E-03 (-0.3558681E-03) number of electron 1119.9999916 magnetization augmentation part 70.0286064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 1.0394 1.8797 free energy = -0.134938965903E+04 energy without entropy= -0.134938965903E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1211467E-03 (-0.2742815E-03) number of electron 1119.9999916 magnetization augmentation part 70.0307578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3552 2.1772 0.9442 0.9442 free energy = -0.134938953788E+04 energy without entropy= -0.134938953788E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2514935E-05 (-0.4964972E-04) number of electron 1119.9999916 magnetization augmentation part 70.0307578 magnetization free energy = -0.134938953537E+04 energy without entropy= -0.134938953537E+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 -39.6239 2 -39.6239 3 -38.0283 4 -38.0283 5 -39.3149 6 -39.3149 7 -37.6697 8 -37.6697 9 -38.0501 10 -38.0501 11 -36.9771 12 -36.9771 13 -36.7494 14 -36.7494 15 -38.6382 16 -38.6382 17 -41.8168 18 -44.0028 19 -43.6313 20 -41.8147 21 -42.3577 22 -42.3577 23 -40.9672 24 -40.9672 25 -42.2934 26 -42.2934 27 -40.9665 28 -40.9665 29 -40.6858 30 -40.6858 31 -42.7829 32 -42.7829 33 -98.1773 34 -98.1773 35 -97.2950 36 -97.2950 37 -96.1710 38 -96.1710 39 -99.1424 40 -99.1424 41 -98.4397 42 -98.4397 43 -96.0754 44 -96.0754 45 -96.7815 46 -96.7815 47 -98.1543 48 -98.1543 49 -97.2104 50 -97.2104 51 -96.3256 52 -96.3256 53 -96.5422 54 -96.5422 55 -95.8019 56 -95.8019 57 -95.9813 58 -95.9813 59 -95.6397 60 -95.6397 61 -94.1655 62 -94.1655 63 -97.2138 64 -97.2138 65 -77.9138 66 -77.9138 67 -75.8595 68 -75.8595 69 -76.3053 70 -76.3053 71 -77.8704 72 -77.8704 73 -77.7900 74 -77.7900 75 -76.7400 76 -76.7400 77 -75.9937 78 -75.9937 79 -78.5781 80 -78.5781 81 -77.6799 82 -77.6799 83 -76.7917 84 -76.7917 85 -75.8328 86 -75.8328 87 -78.6460 88 -78.6460 89 -77.6434 90 -77.6434 91 -77.0719 92 -77.0719 93 -75.3540 94 -75.3540 95 -78.9844 96 -78.9844 97 -78.3881 98 -78.3881 99 -75.4445 100 -75.4445 101 -76.5839 102 -76.5839 103 -77.6635 104 -77.6635 105 -78.0153 106 -78.0153 107 -75.9825 108 -75.9825 109 -76.4068 110 -76.4068 111 -77.8959 112 -77.8959 113 -77.7933 114 -77.7933 115 -76.8677 116 -76.8677 117 -75.9074 118 -75.9074 119 -78.6932 120 -78.6932 121 -77.8134 122 -77.8134 123 -75.4942 124 -75.4942 125 -76.1186 126 -76.1186 127 -77.4809 128 -77.4809 129 -79.6928 130 -79.6928 131 -78.2099 132 -78.2099 133 -79.4889 134 -79.4889 135 -77.6087 136 -77.6087 137 -78.7981 138 -78.7981 139 -76.9070 140 -76.9070 141 -77.4575 142 -77.4575 143 -77.9029 144 -77.9029 145 -77.4413 146 -77.4413 147 -77.8261 148 -77.8261 149 -75.8803 150 -75.8803 151 -79.4443 152 -79.4443 153 -78.7509 154 -78.7509 155 -76.8900 156 -76.8900 157 -77.7021 158 -77.7021 159 -78.3879 160 -78.3879 161 -78.6977 162 -78.6977 163 -77.2464 164 -77.2464 165 -77.2458 166 -77.2458 167 -78.0939 168 -78.0939 169 -78.9317 170 -78.9317 171 -77.6429 172 -77.6429 173 -42.7115 174 -42.7115 175 -41.7610 176 -41.7610 177 -43.2753 178 -43.2753 179 -41.3720 180 -41.3720 181 -42.2457 182 -42.2457 183 -40.5332 184 -40.5332 185 -43.0877 186 -43.0877 187 -41.0130 188 -41.0130 189 -42.3623 190 -42.3623 191 -39.2568 192 -39.2568 193 -40.7788 194 -40.7788 195 -40.9288 196 -40.9288 197 -41.9571 198 -41.9571 199 -41.0828 200 -41.0828 201 -41.0616 202 -41.0616 203 -41.1799 204 -41.1799 205 -40.8947 206 -40.8947 207 -41.1131 208 -41.1131 209 -39.1993 210 -39.1993 211 -42.9390 212 -42.9390 213 -40.7521 214 -40.7521 215 -41.3702 216 -41.3702 217 -39.2601 218 -39.2601 219 -42.9647 220 -42.9647 221 -42.4513 222 -42.4513 223 -40.9579 224 -40.9579 225 -41.1949 226 -41.1949 227 -42.1239 228 -42.1239 229 -42.2497 230 -42.2497 231 -39.7866 232 -39.7866 233 -41.3149 234 -41.3149 235 -41.6083 236 -41.6083 237 -42.2464 238 -42.2464 239 -41.4049 240 -41.4049 241 -40.9300 242 -40.9300 243 -41.3877 244 -41.3877 245 -42.1202 246 -42.1202 247 -39.9859 248 -39.9859 249 -40.4955 250 -40.4955 251 -41.5063 252 -41.5063 253 -42.3991 254 -42.3991 255 -41.2129 256 -41.2129 257 -42.4200 258 -42.4200 259 -40.8898 260 -40.8898 E-fermi : -1.3976 XC(G=0): -5.0773 alpha+bet : -4.2727 Fermi energy: -1.3976055219 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3426 2.00000 2 -32.3426 2.00000 3 -32.0462 2.00000 4 -32.0462 2.00000 5 -31.3625 2.00000 6 -31.3625 2.00000 7 -30.7828 2.00000 8 -30.7828 2.00000 9 -30.7458 2.00000 10 -30.7458 2.00000 11 -30.3996 2.00000 12 -30.3996 2.00000 13 -29.7093 2.00000 14 -29.7093 2.00000 15 -29.4778 2.00000 16 -29.4778 2.00000 17 -27.6024 2.00000 18 -27.5519 2.00000 19 -26.8408 2.00000 20 -26.7964 2.00000 21 -26.6194 2.00000 22 -26.5676 2.00000 23 -26.5622 2.00000 24 -26.4935 2.00000 25 -25.7272 2.00000 26 -25.6541 2.00000 27 -25.1779 2.00000 28 -25.1063 2.00000 29 -24.5458 2.00000 30 -24.4911 2.00000 31 -24.4525 2.00000 32 -24.4084 2.00000 33 -24.2671 2.00000 34 -24.2408 2.00000 35 -24.2330 2.00000 36 -24.2181 2.00000 37 -24.0476 2.00000 38 -24.0140 2.00000 39 -23.5111 2.00000 40 -23.4987 2.00000 41 -23.4777 2.00000 42 -23.4334 2.00000 43 -23.4217 2.00000 44 -23.4035 2.00000 45 -23.4024 2.00000 46 -23.3940 2.00000 47 -23.3627 2.00000 48 -23.3444 2.00000 49 -23.3233 2.00000 50 -23.3187 2.00000 51 -23.2737 2.00000 52 -23.2626 2.00000 53 -23.0765 2.00000 54 -23.0331 2.00000 55 -22.8196 2.00000 56 -22.8191 2.00000 57 -22.8041 2.00000 58 -22.7770 2.00000 59 -22.7078 2.00000 60 -22.6960 2.00000 61 -22.6824 2.00000 62 -22.6693 2.00000 63 -22.6677 2.00000 64 -22.6441 2.00000 65 -22.5496 2.00000 66 -22.5441 2.00000 67 -22.4918 2.00000 68 -22.4881 2.00000 69 -22.4446 2.00000 70 -22.4303 2.00000 71 -22.4233 2.00000 72 -22.4118 2.00000 73 -22.3864 2.00000 74 -22.3630 2.00000 75 -22.3546 2.00000 76 -22.3479 2.00000 77 -22.3296 2.00000 78 -22.3150 2.00000 79 -22.3131 2.00000 80 -22.3020 2.00000 81 -22.3005 2.00000 82 -22.2943 2.00000 83 -22.2446 2.00000 84 -22.2190 2.00000 85 -22.1238 2.00000 86 -22.1116 2.00000 87 -22.1115 2.00000 88 -22.0927 2.00000 89 -21.9053 2.00000 90 -21.9049 2.00000 91 -21.8882 2.00000 92 -21.8875 2.00000 93 -21.8535 2.00000 94 -21.8246 2.00000 95 -21.5975 2.00000 96 -21.5626 2.00000 97 -21.5018 2.00000 98 -21.4897 2.00000 99 -21.4794 2.00000 100 -21.4766 2.00000 101 -21.4415 2.00000 102 -21.4414 2.00000 103 -21.4098 2.00000 104 -21.3669 2.00000 105 -21.0493 2.00000 106 -21.0362 2.00000 107 -20.9837 2.00000 108 -20.9526 2.00000 109 -20.8493 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0.000527 3.05969 0.71466 20.38023 -0.039131 0.035491 0.026348 8.65126 19.05223 20.38023 0.039131 -0.035491 0.026348 7.40637 9.32243 16.73639 -0.009144 -0.090652 0.037460 4.30458 10.44447 16.73639 0.009144 0.090652 0.037460 4.34098 10.44164 12.22452 0.013931 0.008995 0.018132 7.36997 9.32525 12.22452 -0.013931 -0.008995 0.018132 5.09872 15.91684 9.45872 -0.011856 -0.062995 0.012969 6.61223 3.85006 9.45872 0.011856 0.062995 0.012969 6.65802 3.73318 19.76444 -0.042128 0.074761 0.027153 5.05294 16.03372 19.76444 0.042128 -0.074761 0.027153 4.03176 5.98442 17.53931 0.002408 0.046196 0.028129 7.67920 13.78247 17.53931 -0.002408 -0.046196 0.028129 7.83978 13.70661 11.54245 -0.017158 0.071056 -0.040222 3.87117 6.06029 11.54245 0.017158 -0.071056 -0.040222 8.49846 6.89124 6.59306 0.005380 -0.009743 0.004808 3.21249 12.87566 6.59306 -0.005380 0.009743 0.004808 9.83388 16.76867 14.32065 -0.002686 -0.030569 0.015257 1.87707 2.99823 14.32065 0.002686 0.030569 0.015257 3.94157 17.99972 6.22153 0.007345 0.086727 -0.003059 7.76938 1.76718 6.22153 -0.007345 -0.086727 -0.003059 3.19363 8.21854 14.36182 -0.009407 0.007284 0.001403 8.51732 11.54836 14.36182 0.009407 -0.007284 0.001403 4.63111 19.36911 6.55920 -0.059526 -0.026123 -0.023788 7.07984 0.39779 6.55920 0.059526 0.026123 -0.023788 3.48654 9.37724 15.36681 0.085082 0.046971 -0.019137 8.22441 10.38966 15.36681 -0.085082 -0.046971 -0.019137 7.92620 8.35345 6.24215 0.020056 0.031753 0.012227 3.78475 11.41345 6.24215 -0.020056 -0.031753 0.012227 9.19616 18.21711 14.48410 0.021427 0.019429 -0.062809 2.51479 1.54978 14.48410 -0.021427 -0.019429 -0.062809 8.32805 9.74650 6.83007 0.000140 -0.026924 -0.001622 3.38291 10.02040 6.83007 -0.000140 0.026924 -0.001622 9.45655 19.55115 15.29448 -0.068450 -0.055823 0.058447 2.25440 0.21575 15.29448 0.068450 0.055823 0.058447 8.73239 14.70404 8.92381 -0.065400 0.036889 0.012262 2.97856 5.06286 8.92381 0.065400 -0.036889 0.012262 3.25490 4.97663 20.24846 -0.002634 -0.024463 -0.019077 8.45605 14.79027 20.24846 0.002634 0.024463 -0.019077 7.62634 4.77862 16.89802 0.033178 0.006977 -0.020056 4.08462 14.98828 16.89802 -0.033178 -0.006977 -0.020056 4.35329 14.75325 12.03184 -0.000282 -0.015706 -0.018286 7.35766 5.01365 12.03184 0.000282 0.015706 -0.018286 7.98085 16.03246 8.50214 0.001135 -0.026341 0.047061 3.73010 3.73444 8.50214 -0.001135 0.026341 0.047061 4.32605 3.87927 20.70712 -0.043943 0.042867 -0.082231 7.38490 15.88763 20.70712 0.043943 -0.042867 -0.082231 6.76359 6.04124 16.47493 0.014430 0.003042 0.002538 4.94736 13.72566 16.47493 -0.014430 -0.003042 0.002538 5.17866 13.51266 12.58295 -0.063037 0.048649 -0.039875 6.53229 6.25424 12.58295 0.063037 -0.048649 -0.039875 3.46310 18.22395 12.56493 -0.037643 0.081970 -0.081502 8.24785 1.54294 12.56493 0.037643 -0.081970 -0.081502 8.71556 1.26601 16.79704 0.016028 -0.026350 0.023936 2.99540 18.50089 16.79704 -0.016028 0.026350 0.023936 2.32492 8.28787 20.51035 -0.075868 -0.079094 -0.063192 9.38603 11.47903 20.51035 0.075868 0.079094 -0.063192 9.93641 10.89086 8.70661 -0.015846 -0.046758 0.038386 1.77455 8.87603 8.70661 0.015846 0.046758 0.038386 3.96057 19.62908 13.16451 0.127294 -0.103356 0.023506 7.75038 0.13781 13.16451 -0.127294 0.103356 0.023506 7.19486 1.30959 16.44979 0.038525 0.004650 -0.012271 4.51609 18.45730 16.44979 -0.038525 -0.004650 -0.012271 3.64085 8.99396 20.90171 0.043485 0.025328 -0.001287 8.07010 10.77293 20.90171 -0.043485 -0.025328 -0.001287 8.50786 11.24967 8.26342 0.099250 -0.012533 0.039242 3.20309 8.51723 8.26342 -0.099250 0.012533 0.039242 7.53648 18.91352 8.89752 0.022780 0.010430 0.039468 4.17447 0.85337 8.89752 -0.022780 -0.010430 0.039468 3.77709 1.36835 20.35390 -0.016755 0.033810 -0.011847 7.93386 18.39854 20.35390 0.016755 -0.033810 -0.011847 6.53228 8.95611 16.99945 -0.042118 0.018099 0.011331 5.17867 10.81079 16.99945 0.042118 -0.018099 0.011331 5.04569 11.08079 12.43245 -0.008370 0.013759 0.076436 6.66526 8.68611 12.43245 0.008370 -0.013759 0.076436 8.88329 18.60843 8.22105 -0.049851 0.015543 0.078550 2.82767 1.15847 8.22105 0.049851 -0.015543 0.078550 2.24239 1.12488 20.80392 0.016470 0.002703 -0.011206 9.46856 18.64202 20.80392 -0.016470 -0.002703 -0.011206 7.90859 8.57127 16.35506 -0.031320 0.034516 0.027205 3.80236 11.19563 16.35506 0.031320 -0.034516 0.027205 3.88038 10.25330 13.07809 0.000826 -0.169198 -0.013485 7.83057 9.51360 13.07809 -0.000826 0.169198 -0.013485 4.81640 15.95069 8.51543 0.031173 0.009963 -0.060066 6.89455 3.81620 8.51543 -0.031173 -0.009963 -0.060066 6.97244 4.10908 20.60204 0.020255 -0.024837 -0.046753 4.73851 15.65782 20.60204 -0.020255 0.024837 -0.046753 3.84684 5.98530 16.57520 0.009389 0.047414 -0.008653 7.86411 13.78160 16.57520 -0.009389 -0.047414 -0.008653 7.92749 13.83157 12.52780 0.020225 -0.023320 0.085699 3.78346 5.93532 12.52780 -0.020225 0.023320 0.085699 4.87992 16.79677 9.83189 0.011601 0.063304 0.015745 6.83104 2.97013 9.83189 -0.011601 -0.063304 0.015745 7.18495 2.88665 19.62288 0.037107 -0.075140 0.005061 4.52600 16.88025 19.62288 -0.037107 0.075140 0.005061 3.93188 6.91568 17.85203 0.056688 -0.003404 -0.059160 7.77907 12.85122 17.85203 -0.056688 0.003404 -0.059160 8.24330 12.82144 11.36254 0.025672 -0.018750 0.021675 3.46765 6.94546 11.36254 -0.025672 0.018750 0.021675 8.19307 5.97560 6.36853 0.020890 -0.031386 0.007057 3.51788 13.79130 6.36853 -0.020890 0.031386 0.007057 9.31680 15.96931 14.59353 0.010703 -0.031384 -0.047981 2.39415 3.79759 14.59353 -0.010703 0.031384 -0.047981 9.47363 6.83285 6.75397 -0.016641 -0.005404 0.042431 2.23733 12.93405 6.75397 0.016641 0.005404 0.042431 10.71027 16.70081 14.79273 0.008539 -0.018343 0.008067 1.00068 3.06608 14.79273 -0.008539 0.018343 0.008067 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000000 -0.142030 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2624660515 eV energy without entropy= -1371.2624660515 energy(sigma->0) = -1371.26246605 d Force = 0.2625154E-01[ 0.213E-01, 0.312E-01] d Energy = 0.2654494E-01-0.293E-03 d Force =-0.1864714E+02[-0.186E+02,-0.187E+02] d Ewald =-0.1864715E+02 0.936E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026545 1 .order -0.026252 -0.031215 -0.021288 (g-gl).g = 0.154E+00 g.g = 0.144E+00 gl.gl = 0.198E+00 g(Force) = 0.144E+00 g(Stress)= 0.000E+00 ortho =-0.138E-01 gamma = 0.77946 trial = 0.23474 opt step = 0.73813 (harmonic = 0.73813) maximal distance =0.05563541 next E = -1371.284998 (d E = -0.04908) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4303685E-01 (-0.3305524E+01) number of electron 1119.9999885 magnetization augmentation part 70.0471454 magnetization free energy = -0.134934650103E+04 energy without entropy= -0.134934650103E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7140085E-01 (-0.7786010E-01) number of electron 1119.9999885 magnetization augmentation part 70.0389828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9432 0.9432 free energy = -0.134941790188E+04 energy without entropy= -0.134941790188E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3267920E-02 (-0.1643292E-02) number of electron 1119.9999885 magnetization augmentation part 70.0416588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4568 1.0378 1.8759 free energy = -0.134941463397E+04 energy without entropy= -0.134941463397E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.7099545E-03 (-0.1293731E-02) number of electron 1119.9999885 magnetization augmentation part 70.0454213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3496 2.1623 0.9433 0.9433 free energy = -0.134941392401E+04 energy without entropy= -0.134941392401E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.6690851E-04 (-0.2324423E-03) number of electron 1119.9999885 magnetization augmentation part 70.0433558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 2.5009 1.0430 1.0430 0.8176 free energy = -0.134941385710E+04 energy without entropy= -0.134941385710E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.2148010E-04 (-0.7364000E-04) number of electron 1119.9999885 magnetization augmentation part 70.0433558 magnetization free energy = -0.134941387858E+04 energy without entropy= -0.134941387858E+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 -39.6232 2 -39.6232 3 -38.0247 4 -38.0247 5 -39.3246 6 -39.3246 7 -37.6673 8 -37.6673 9 -38.0393 10 -38.0393 11 -36.9933 12 -36.9933 13 -36.7557 14 -36.7557 15 -38.6384 16 -38.6384 17 -41.8471 18 -44.0151 19 -43.6581 20 -41.8363 21 -42.3423 22 -42.3423 23 -40.9657 24 -40.9657 25 -42.2806 26 -42.2806 27 -40.9686 28 -40.9686 29 -40.6851 30 -40.6851 31 -42.7694 32 -42.7694 33 -98.1629 34 -98.1629 35 -97.3100 36 -97.3100 37 -96.1588 38 -96.1588 39 -99.1350 40 -99.1350 41 -98.4391 42 -98.4391 43 -96.0760 44 -96.0760 45 -96.7785 46 -96.7785 47 -98.1431 48 -98.1431 49 -97.2199 50 -97.2199 51 -96.3281 52 -96.3281 53 -96.5459 54 -96.5459 55 -95.7969 56 -95.7969 57 -95.9787 58 -95.9787 59 -95.6420 60 -95.6420 61 -94.1737 62 -94.1737 63 -97.2187 64 -97.2187 65 -77.9166 66 -77.9166 67 -75.8528 68 -75.8528 69 -76.2921 70 -76.2921 71 -77.8519 72 -77.8519 73 -77.7685 74 -77.7685 75 -76.7384 76 -76.7384 77 -75.9789 78 -75.9789 79 -78.5832 80 -78.5832 81 -77.6492 82 -77.6492 83 -76.8274 84 -76.8274 85 -75.8283 86 -75.8283 87 -78.6272 88 -78.6272 89 -77.6389 90 -77.6389 91 -77.0945 92 -77.0945 93 -75.3880 94 -75.3880 95 -79.0113 96 -79.0113 97 -78.3795 98 -78.3795 99 -75.4126 100 -75.4126 101 -76.6060 102 -76.6060 103 -77.6552 104 -77.6552 105 -78.0198 106 -78.0198 107 -75.9929 108 -75.9929 109 -76.3876 110 -76.3876 111 -77.9023 112 -77.9023 113 -77.7984 114 -77.7984 115 -76.8800 116 -76.8800 117 -75.8683 118 -75.8683 119 -78.6514 120 -78.6514 121 -77.8149 122 -77.8149 123 -75.5137 124 -75.5137 125 -76.1259 126 -76.1259 127 -77.4597 128 -77.4597 129 -79.6863 130 -79.6863 131 -78.2585 132 -78.2585 133 -79.4921 134 -79.4921 135 -77.6415 136 -77.6415 137 -78.7739 138 -78.7739 139 -76.8872 140 -76.8872 141 -77.4639 142 -77.4639 143 -77.8838 144 -77.8838 145 -77.4251 146 -77.4251 147 -77.8367 148 -77.8367 149 -75.9056 150 -75.9056 151 -79.4367 152 -79.4367 153 -78.7427 154 -78.7427 155 -76.8566 156 -76.8566 157 -77.6931 158 -77.6931 159 -78.3691 160 -78.3691 161 -78.6876 162 -78.6876 163 -77.2497 164 -77.2497 165 -77.2269 166 -77.2269 167 -78.0750 168 -78.0750 169 -78.9451 170 -78.9451 171 -77.6565 172 -77.6565 173 -42.6806 174 -42.6806 175 -41.7949 176 -41.7949 177 -43.2539 178 -43.2539 179 -41.4065 180 -41.4065 181 -42.2551 182 -42.2551 183 -40.5419 184 -40.5419 185 -43.0996 186 -43.0996 187 -41.0607 188 -41.0607 189 -42.3379 190 -42.3379 191 -39.2175 192 -39.2175 193 -40.7881 194 -40.7881 195 -40.8631 196 -40.8631 197 -41.8944 198 -41.8944 199 -41.1029 200 -41.1029 201 -41.0896 202 -41.0896 203 -41.1635 204 -41.1635 205 -40.8947 206 -40.8947 207 -41.1119 208 -41.1119 209 -39.2299 210 -39.2299 211 -42.9311 212 -42.9311 213 -40.6876 214 -40.6876 215 -41.3925 216 -41.3925 217 -39.2802 218 -39.2802 219 -42.9792 220 -42.9792 221 -42.4583 222 -42.4583 223 -40.9230 224 -40.9230 225 -41.1715 226 -41.1715 227 -42.1225 228 -42.1225 229 -42.3026 230 -42.3026 231 -39.7317 232 -39.7317 233 -41.3317 234 -41.3317 235 -41.5595 236 -41.5595 237 -42.2324 238 -42.2324 239 -41.4563 240 -41.4563 241 -40.9047 242 -40.9047 243 -41.3579 244 -41.3579 245 -42.1082 246 -42.1082 247 -39.9976 248 -39.9976 249 -40.4594 250 -40.4594 251 -41.4888 252 -41.4888 253 -42.4037 254 -42.4037 255 -41.2123 256 -41.2123 257 -42.4413 258 -42.4413 259 -40.8946 260 -40.8946 E-fermi : -1.3951 XC(G=0): -5.0764 alpha+bet : -4.2727 Fermi energy: -1.3951381147 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3418 2.00000 2 -32.3418 2.00000 3 -32.0556 2.00000 4 -32.0556 2.00000 5 -31.3621 2.00000 6 -31.3621 2.00000 7 -30.7721 2.00000 8 -30.7721 2.00000 9 -30.7426 2.00000 10 -30.7426 2.00000 11 -30.3974 2.00000 12 -30.3974 2.00000 13 -29.7248 2.00000 14 -29.7248 2.00000 15 -29.4838 2.00000 16 -29.4838 2.00000 17 -27.6070 2.00000 18 -27.5557 2.00000 19 -26.8575 2.00000 20 -26.8131 2.00000 21 -26.6126 2.00000 22 -26.5596 2.00000 23 -26.5568 2.00000 24 -26.4859 2.00000 25 -25.7653 2.00000 26 -25.6922 2.00000 27 -25.1965 2.00000 28 -25.1245 2.00000 29 -24.5771 2.00000 30 -24.5221 2.00000 31 -24.4250 2.00000 32 -24.3810 2.00000 33 -24.2673 2.00000 34 -24.2329 2.00000 35 -24.2194 2.00000 36 -24.1971 2.00000 37 -24.0515 2.00000 38 -24.0161 2.00000 39 -23.5180 2.00000 40 -23.4891 2.00000 41 -23.4531 2.00000 42 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16.70914 0.053616 0.007589 -0.072994 3.78524 19.07472 16.70914 -0.053616 -0.007589 -0.072994 2.78355 9.16313 20.42434 0.072666 -0.004677 0.093441 8.92740 10.60377 20.42434 -0.072666 0.004677 0.093441 9.06547 10.48365 8.53714 0.020666 -0.021826 0.037591 2.64549 9.28324 8.53714 -0.020666 0.021826 0.037591 8.41800 19.30013 8.74947 -0.017817 0.137060 0.115680 3.29295 0.46676 8.74947 0.017817 -0.137060 0.115680 3.05940 0.72191 20.37938 -0.065482 0.032560 0.034781 8.65155 19.04499 20.37938 0.065482 -0.032560 0.034781 7.39652 9.31817 16.73717 -0.017750 -0.009508 0.042145 4.31444 10.44873 16.73717 0.017750 0.009508 0.042145 4.34588 10.42782 12.22677 -0.029421 -0.004837 0.068681 7.36508 9.33908 12.22677 0.029421 0.004837 0.068681 5.10412 15.91896 9.45746 -0.005245 -0.068752 -0.009145 6.60684 3.84794 9.45746 0.005245 0.068752 -0.009145 6.65831 3.73083 19.76917 -0.143647 0.031845 -0.164940 5.05265 16.03606 19.76917 0.143647 -0.031845 -0.164940 4.04010 5.98900 17.53793 -0.008502 0.073162 0.002491 7.67085 13.77790 17.53793 0.008502 -0.073162 0.002491 7.83894 13.70496 11.54436 0.007296 0.036017 -0.002004 3.87202 6.06193 11.54436 -0.007296 -0.036017 -0.002004 8.49562 6.88730 6.59558 -0.038284 -0.052761 -0.009208 3.21534 12.87960 6.59558 0.038284 0.052761 -0.009208 9.83073 16.76790 14.31109 -0.000335 -0.022424 0.054422 1.88022 2.99900 14.31109 0.000335 0.022424 0.054422 3.94806 17.99637 6.22790 -0.009837 0.153657 -0.023016 7.76289 1.77053 6.22790 0.009837 -0.153657 -0.023016 3.19285 8.22105 14.35787 0.002776 0.018032 0.019420 8.51810 11.54585 14.35787 -0.002776 -0.018032 0.019420 4.63481 19.36962 6.55917 -0.115026 -0.043755 -0.053462 7.07614 0.39728 6.55917 0.115026 0.043755 -0.053462 3.50010 9.38758 15.35317 0.073033 0.027955 -0.014119 8.21085 10.37932 15.35317 -0.073033 -0.027955 -0.014119 7.92761 8.34949 6.24834 0.030977 0.001977 0.011110 3.78334 11.41741 6.24834 -0.030977 -0.001977 0.011110 9.19796 18.21590 14.49066 0.011559 0.040513 -0.086422 2.51299 1.55099 14.49066 -0.011559 -0.040513 -0.086422 8.32518 9.74623 6.83199 0.027078 -0.027002 0.011379 3.38577 10.02066 6.83199 -0.027078 0.027002 0.011379 9.46895 19.55809 15.28426 -0.056378 -0.034817 0.118579 2.24201 0.20881 15.28426 0.056378 0.034817 0.118579 8.73519 14.70106 8.92346 -0.102224 0.062197 0.026486 2.97576 5.06584 8.92346 0.102224 -0.062197 0.026486 3.25337 4.97544 20.24939 0.046030 -0.070000 -0.031313 8.45758 14.79146 20.24939 -0.046030 0.070000 -0.031313 7.63118 4.77130 16.89898 0.052600 -0.010170 -0.025910 4.07977 14.99559 16.89898 -0.052600 0.010170 -0.025910 4.35387 14.75594 12.02993 0.083551 -0.117615 -0.063488 7.35708 5.01096 12.02993 -0.083551 0.117615 -0.063488 7.98184 16.03136 8.50035 0.011295 -0.113053 0.139434 3.72912 3.73554 8.50035 -0.011295 0.113053 0.139434 4.33770 3.88908 20.70736 0.013419 -0.016841 0.056147 7.37325 15.87782 20.70736 -0.013419 0.016841 0.056147 6.76903 6.03295 16.47948 -0.002415 0.053894 -0.050051 4.94192 13.73395 16.47948 0.002415 -0.053894 -0.050051 5.17713 13.51289 12.58391 -0.052966 0.046420 -0.049944 6.53383 6.25401 12.58391 0.052966 -0.046420 -0.049944 3.45714 18.23316 12.57908 -0.022279 0.080533 -0.095205 8.25381 1.53373 12.57908 0.022279 -0.080533 -0.095205 8.72441 1.26246 16.80884 -0.008917 -0.031735 0.021648 2.98654 18.50443 16.80884 0.008917 0.031735 0.021648 2.32608 8.28766 20.50749 -0.103231 -0.099876 -0.072393 9.38487 11.47924 20.50749 0.103231 0.099876 -0.072393 9.94717 10.88045 8.71504 -0.043514 -0.041383 0.040374 1.76378 8.88645 8.71504 0.043514 0.041383 0.040374 3.97414 19.64133 13.16443 0.044527 -0.187579 -0.086257 7.73681 0.12557 13.16443 -0.044527 0.187579 -0.086257 7.20267 1.31215 16.45454 0.050439 0.027827 -0.018688 4.50828 18.45474 16.45454 -0.050439 -0.027827 -0.018688 3.63942 8.99209 20.90069 0.010213 0.053221 -0.030925 8.07154 10.77481 20.90069 -0.010213 -0.053221 -0.030925 8.52416 11.25862 8.26699 0.100497 0.031524 0.031092 3.18679 8.50828 8.26699 -0.100497 -0.031524 0.031092 7.53394 18.91398 8.91044 -0.024432 -0.024093 0.040079 4.17701 0.85291 8.91044 0.024432 0.024093 0.040079 3.77420 1.37922 20.35429 -0.041339 0.024306 -0.005601 7.93675 18.38767 20.35429 0.041339 -0.024306 -0.005601 6.52231 8.95575 17.00758 -0.016329 -0.000717 0.004848 5.18865 10.81115 17.00758 0.016329 0.000717 0.004848 5.03522 11.08250 12.43320 0.021182 0.042998 0.100049 6.67573 8.68440 12.43320 -0.021182 -0.042998 0.100049 8.87435 18.60949 8.22516 0.034025 -0.142885 -0.034045 2.83660 1.15741 8.22516 -0.034025 0.142885 -0.034045 2.23809 1.12759 20.80413 0.054766 -0.008504 -0.042847 9.47286 18.63931 20.80413 -0.054766 0.008504 -0.042847 7.89750 8.56813 16.35505 -0.036404 -0.017889 0.019011 3.81345 11.19877 16.35505 0.036404 0.017889 0.019011 3.89841 10.21535 13.08409 0.002794 -0.145287 -0.055022 7.81254 9.55154 13.08409 -0.002794 0.145287 -0.055022 4.82330 15.95351 8.51309 0.041416 0.004851 -0.031941 6.88766 3.81339 8.51309 -0.041416 -0.004851 -0.031941 6.97804 4.10772 20.59963 0.094045 0.039043 0.121425 4.73291 15.65917 20.59963 -0.094045 -0.039043 0.121425 3.84915 5.98866 16.57383 0.021096 0.055659 0.045196 7.86180 13.77824 16.57383 -0.021096 -0.055659 0.045196 7.92895 13.82938 12.53078 0.013690 -0.020449 0.041979 3.78200 5.93751 12.53078 -0.013690 0.020449 0.041979 4.88967 16.80053 9.82948 0.014533 0.065818 0.023641 6.82129 2.96637 9.82948 -0.014533 -0.065818 0.023641 7.17932 2.88272 19.62184 0.064938 -0.093810 0.029020 4.53163 16.88417 19.62184 -0.064938 0.093810 0.029020 3.94908 6.92259 17.85103 0.067234 -0.049885 -0.075489 7.76187 12.84430 17.85103 -0.067234 0.049885 -0.075489 8.24175 12.81885 11.36374 0.017373 0.017236 0.024141 3.46920 6.94804 11.36374 -0.017373 -0.017236 0.024141 8.18418 5.97357 6.36825 0.036400 -0.005389 0.016918 3.52677 13.79333 6.36825 -0.036400 0.005389 0.016918 9.31399 15.96908 14.58811 0.013858 -0.021067 -0.060188 2.39697 3.79782 14.58811 -0.013858 0.021067 -0.060188 9.47002 6.82299 6.75375 0.022658 0.004049 0.042754 2.24093 12.94390 6.75375 -0.022658 -0.004049 0.042754 10.70618 16.70215 14.78629 -0.001554 -0.022154 -0.005462 1.00477 3.06475 14.78629 0.001554 0.022154 -0.005462 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000001 -0.100993 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.2829189974 eV energy without entropy= -1371.2829189974 energy(sigma->0) = -1371.28291900 d Force = 0.2027428E-01[-0.510E-02, 0.457E-01] d Energy = 0.2045295E-01-0.179E-03 d Force =-0.3960537E+02[-0.393E+02,-0.399E+02] d Ewald =-0.3960537E+02 0.150E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1206394E-01 (-0.1186730E+01) number of electron 1119.9999873 magnetization augmentation part 70.0464011 magnetization free energy = -0.134942592104E+04 energy without entropy= -0.134942592104E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2509400E-01 (-0.2748809E-01) number of electron 1119.9999873 magnetization augmentation part 70.0453796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9529 0.9529 free energy = -0.134945101504E+04 energy without entropy= -0.134945101504E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1094840E-02 (-0.5907538E-03) number of electron 1119.9999873 magnetization augmentation part 70.0456365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 1.0362 1.7753 free energy = -0.134944992020E+04 energy without entropy= -0.134944992020E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2435244E-03 (-0.4033716E-03) number of electron 1119.9999873 magnetization augmentation part 70.0463536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3499 2.1513 0.9493 0.9493 free energy = -0.134944967667E+04 energy without entropy= -0.134944967667E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1949273E-04 (-0.6966840E-04) number of electron 1119.9999873 magnetization augmentation part 70.0463536 magnetization free energy = -0.134944969616E+04 energy without entropy= -0.134944969616E+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 -39.6196 2 -39.6196 3 -38.0216 4 -38.0216 5 -39.3216 6 -39.3216 7 -37.6636 8 -37.6636 9 -38.0334 10 -38.0334 11 -37.0030 12 -37.0030 13 -36.7613 14 -36.7613 15 -38.6401 16 -38.6401 17 -41.8556 18 -43.9967 19 -43.6673 20 -41.8398 21 -42.3458 22 -42.3458 23 -40.9785 24 -40.9785 25 -42.2792 26 -42.2792 27 -40.9870 28 -40.9870 29 -40.6858 30 -40.6858 31 -42.7564 32 -42.7564 33 -98.1581 34 -98.1581 35 -97.3286 36 -97.3286 37 -96.1594 38 -96.1594 39 -99.1272 40 -99.1272 41 -98.4394 42 -98.4394 43 -96.0815 44 -96.0815 45 -96.7821 46 -96.7821 47 -98.1368 48 -98.1368 49 -97.2177 50 -97.2177 51 -96.3290 52 -96.3290 53 -96.5422 54 -96.5422 55 -95.7953 56 -95.7953 57 -95.9708 58 -95.9708 59 -95.6432 60 -95.6432 61 -94.1775 62 -94.1775 63 -97.2168 64 -97.2168 65 -77.9309 66 -77.9309 67 -75.8671 68 -75.8671 69 -76.3027 70 -76.3027 71 -77.8490 72 -77.8490 73 -77.7772 74 -77.7772 75 -76.7691 76 -76.7691 77 -75.9896 78 -75.9896 79 -78.5723 80 -78.5723 81 -77.6413 82 -77.6413 83 -76.8462 84 -76.8462 85 -75.8143 86 -75.8143 87 -78.6218 88 -78.6218 89 -77.6282 90 -77.6282 91 -77.0998 92 -77.0998 93 -75.3572 94 -75.3572 95 -78.9886 96 -78.9886 97 -78.3578 98 -78.3578 99 -75.4319 100 -75.4319 101 -76.5934 102 -76.5934 103 -77.6581 104 -77.6581 105 -78.0324 106 -78.0324 107 -75.9996 108 -75.9996 109 -76.3871 110 -76.3871 111 -77.8880 112 -77.8880 113 -77.7847 114 -77.7847 115 -76.9020 116 -76.9020 117 -75.8964 118 -75.8964 119 -78.6599 120 -78.6599 121 -77.8140 122 -77.8140 123 -75.5008 124 -75.5008 125 -76.1402 126 -76.1402 127 -77.4465 128 -77.4465 129 -79.6882 130 -79.6882 131 -78.2783 132 -78.2783 133 -79.4839 134 -79.4839 135 -77.6498 136 -77.6498 137 -78.7755 138 -78.7755 139 -76.8936 140 -76.8936 141 -77.4697 142 -77.4697 143 -77.8860 144 -77.8860 145 -77.4230 146 -77.4230 147 -77.8473 148 -77.8473 149 -75.9032 150 -75.9032 151 -79.4283 152 -79.4283 153 -78.7355 154 -78.7355 155 -76.8664 156 -76.8664 157 -77.6950 158 -77.6950 159 -78.3500 160 -78.3500 161 -78.6850 162 -78.6850 163 -77.2565 164 -77.2565 165 -77.2308 166 -77.2308 167 -78.0650 168 -78.0650 169 -78.9460 170 -78.9460 171 -77.6570 172 -77.6570 173 -42.6943 174 -42.6943 175 -41.8107 176 -41.8107 177 -43.2694 178 -43.2694 179 -41.4187 180 -41.4187 181 -42.2509 182 -42.2509 183 -40.5424 184 -40.5424 185 -43.0900 186 -43.0900 187 -41.0686 188 -41.0686 189 -42.3594 190 -42.3594 191 -39.2239 192 -39.2239 193 -40.7914 194 -40.7914 195 -40.8716 196 -40.8716 197 -41.9156 198 -41.9156 199 -41.1114 200 -41.1114 201 -41.0824 202 -41.0824 203 -41.1833 204 -41.1833 205 -40.8983 206 -40.8983 207 -41.1259 208 -41.1259 209 -39.2134 210 -39.2134 211 -42.9323 212 -42.9323 213 -40.6981 214 -40.6981 215 -41.4070 216 -41.4070 217 -39.2818 218 -39.2818 219 -42.9767 220 -42.9767 221 -42.4526 222 -42.4526 223 -40.9242 224 -40.9242 225 -41.1664 226 -41.1664 227 -42.1026 228 -42.1026 229 -42.2828 230 -42.2828 231 -39.7464 232 -39.7464 233 -41.3408 234 -41.3408 235 -41.5351 236 -41.5351 237 -42.2233 238 -42.2233 239 -41.4402 240 -41.4402 241 -40.9051 242 -40.9051 243 -41.3347 244 -41.3347 245 -42.0864 246 -42.0864 247 -39.9850 248 -39.9850 249 -40.4711 250 -40.4711 251 -41.4712 252 -41.4712 253 -42.4105 254 -42.4105 255 -41.2161 256 -41.2161 257 -42.4382 258 -42.4382 259 -40.8992 260 -40.8992 E-fermi : -1.3949 XC(G=0): -5.0809 alpha+bet : -4.2727 Fermi energy: -1.3949183300 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3382 2.00000 2 -32.3382 2.00000 3 -32.0526 2.00000 4 -32.0526 2.00000 5 -31.3636 2.00000 6 -31.3636 2.00000 7 -30.7664 2.00000 8 -30.7664 2.00000 9 -30.7397 2.00000 10 -30.7397 2.00000 11 -30.3938 2.00000 12 -30.3938 2.00000 13 -29.7344 2.00000 14 -29.7344 2.00000 15 -29.4894 2.00000 16 -29.4894 2.00000 17 -27.6058 2.00000 18 -27.5548 2.00000 19 -26.8668 2.00000 20 -26.8222 2.00000 21 -26.6010 2.00000 22 -26.5504 2.00000 23 -26.5456 2.00000 24 -26.4767 2.00000 25 -25.7899 2.00000 26 -25.7169 2.00000 27 -25.2013 2.00000 28 -25.1290 2.00000 29 -24.5691 2.00000 30 -24.5150 2.00000 31 -24.4332 2.00000 32 -24.3888 2.00000 33 -24.2601 2.00000 34 -24.2318 2.00000 35 -24.2250 2.00000 36 -24.2099 2.00000 37 -24.0484 2.00000 38 -24.0120 2.00000 39 -23.5088 2.00000 40 -23.4952 2.00000 41 -23.4585 2.00000 42 -23.4471 2.00000 43 -23.4310 2.00000 44 -23.4013 2.00000 45 -23.3980 2.00000 46 -23.3977 2.00000 47 -23.3391 2.00000 48 -23.3213 2.00000 49 -23.3038 2.00000 50 -23.2993 2.00000 51 -23.2747 2.00000 52 -23.2654 2.00000 53 -23.0693 2.00000 54 -23.0285 2.00000 55 -22.8223 2.00000 56 -22.7950 2.00000 57 -22.7840 2.00000 58 -22.7794 2.00000 59 -22.7209 2.00000 60 -22.7176 2.00000 61 -22.7026 2.00000 62 -22.6920 2.00000 63 -22.6892 2.00000 64 -22.6671 2.00000 65 -22.5506 2.00000 66 -22.5450 2.00000 67 -22.4707 2.00000 68 -22.4648 2.00000 69 -22.4506 2.00000 70 -22.4406 2.00000 71 -22.4126 2.00000 72 -22.4053 2.00000 73 -22.3614 2.00000 74 -22.3614 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0.015796 -0.023188 0.042672 4.34828 10.41992 12.22891 0.006451 0.005528 0.053946 7.36267 9.34698 12.22891 -0.006451 -0.005528 0.053946 5.10711 15.91929 9.45663 -0.022136 0.006620 -0.000034 6.60385 3.84761 9.45663 0.022136 -0.006620 -0.000034 6.65667 3.72990 19.76977 -0.081946 0.003572 -0.081461 5.05429 16.03699 19.76977 0.081946 -0.003572 -0.081461 4.04472 5.99251 17.53718 -0.000967 0.012371 -0.020567 7.66623 13.77439 17.53718 0.000967 -0.012371 -0.020567 7.83855 13.70448 11.54541 0.026493 0.013437 0.028983 3.87240 6.06241 11.54541 -0.026493 -0.013437 0.028983 8.49353 6.88441 6.59689 -0.022280 -0.044794 -0.000283 3.21743 12.88249 6.59689 0.022280 0.044794 -0.000283 9.82894 16.76718 14.30635 0.012374 -0.001966 0.063957 1.88201 2.99971 14.30635 -0.012374 0.001966 0.063957 3.95162 17.99640 6.23122 -0.006984 0.098305 -0.028572 7.75933 1.77049 6.23122 0.006984 -0.098305 -0.028572 3.19244 8.22269 14.35587 0.009867 0.017012 0.028448 8.51852 11.54420 14.35587 -0.009867 -0.017012 0.028448 4.63546 19.36936 6.55848 -0.066648 -0.017273 -0.034540 7.07550 0.39754 6.55848 0.066648 0.017273 -0.034540 3.50871 9.39379 15.34527 0.056634 0.015479 -0.024856 8.20225 10.37311 15.34527 -0.056634 -0.015479 -0.024856 7.92880 8.34726 6.25199 0.027341 -0.010497 0.006874 3.78216 11.41963 6.25199 -0.027341 0.010497 0.006874 9.19913 18.21573 14.49329 0.004343 0.054135 -0.098620 2.51182 1.55117 14.49329 -0.004343 -0.054135 -0.098620 8.32389 9.74575 6.83323 0.020259 -0.032485 0.001177 3.38706 10.02115 6.83323 -0.020259 0.032485 0.001177 9.47526 19.56159 15.27996 -0.071348 -0.040002 0.109563 2.23569 0.20531 15.27996 0.071348 0.040002 0.109563 8.73549 14.70015 8.92359 -0.057854 0.025689 -0.001172 2.97546 5.06675 8.92359 0.057854 -0.025689 -0.001172 3.25309 4.97389 20.24952 0.044660 -0.064017 -0.023432 8.45787 14.79301 20.24952 -0.044660 0.064017 -0.023432 7.63459 4.76703 16.89921 0.057333 -0.017834 -0.021517 4.07636 14.99987 16.89921 -0.057333 0.017834 -0.021517 4.35525 14.75598 12.02805 0.061988 -0.101419 -0.048855 7.35570 5.01092 12.02805 -0.061988 0.101419 -0.048855 7.98254 16.02932 8.50110 0.014148 -0.059922 0.076388 3.72842 3.73758 8.50110 -0.014148 0.059922 0.076388 4.34447 3.89443 20.70820 0.014874 -0.021824 0.074535 7.36648 15.87247 20.70820 -0.014874 0.021824 0.074535 6.77208 6.02893 16.48143 0.002923 0.025550 -0.011302 4.93887 13.73797 16.48143 -0.002923 -0.025550 -0.011302 5.17559 13.51360 12.58382 -0.038815 0.012299 0.007865 6.53536 6.25330 12.58382 0.038815 -0.012299 0.007865 3.45349 18.23940 12.58590 -0.013604 0.078366 -0.096699 8.25747 1.52750 12.58590 0.013604 -0.078366 -0.096699 8.72932 1.26005 16.81579 0.002266 -0.016154 0.019971 2.98163 18.50684 16.81579 -0.002266 0.016154 0.019971 2.32543 8.28629 20.50496 -0.067725 -0.042813 -0.072706 9.38552 11.48061 20.50496 0.067725 0.042813 -0.072706 9.95272 10.87402 8.72033 -0.029411 -0.030698 0.047418 1.75823 8.89288 8.72033 0.029411 0.030698 0.047418 3.98239 19.64591 13.16330 0.061125 -0.162630 -0.019831 7.72856 0.12099 13.16330 -0.061125 0.162630 -0.019831 7.20773 1.31395 16.45700 0.053288 0.040572 -0.026126 4.50322 18.45294 16.45700 -0.053288 -0.040572 -0.026126 3.63873 8.99169 20.89972 0.054876 0.043580 -0.012276 8.07222 10.77521 20.89972 -0.054876 -0.043580 -0.012276 8.53465 11.26409 8.26940 0.089596 0.052361 0.026000 3.17630 8.50281 8.26940 -0.089596 -0.052361 0.026000 7.53220 18.91394 8.91827 -0.024623 -0.023591 0.038543 4.17875 0.85296 8.91827 0.024623 0.023591 0.038543 3.77205 1.38569 20.35443 -0.065244 0.010888 0.000472 7.93891 18.38121 20.35443 0.065244 -0.010888 0.000472 6.51645 8.95553 17.01225 -0.004681 -0.012159 0.002536 5.19451 10.81137 17.01225 0.004681 0.012159 0.002536 5.02956 11.08401 12.43488 -0.004711 0.019941 0.109520 6.68140 8.68288 12.43488 0.004711 -0.019941 0.109520 8.86972 18.60829 8.22706 0.014419 -0.114397 -0.014478 2.84123 1.15860 8.22706 -0.014419 0.114397 -0.014478 2.23634 1.12902 20.80370 0.042032 0.005819 -0.031984 9.47461 18.63788 20.80370 -0.042032 -0.005819 -0.031984 7.89076 8.56613 16.35529 -0.036409 -0.042675 0.014734 3.82019 11.20077 16.35529 0.036409 0.042675 0.014734 3.90866 10.19203 13.08680 -0.008360 -0.129846 -0.044164 7.80229 9.57487 13.08680 0.008360 0.129846 -0.044164 4.82772 15.95517 8.51136 0.045862 0.000745 -0.014157 6.88323 3.81173 8.51136 -0.045862 -0.000745 -0.014157 6.98239 4.10745 20.59979 0.063292 0.003293 0.040187 4.72856 15.65945 20.59979 -0.063292 -0.003293 0.040187 3.85073 5.99126 16.57362 0.022749 0.057750 0.050332 7.86022 13.77564 16.57362 -0.022749 -0.057750 0.050332 7.92995 13.82789 12.53299 0.006619 -0.015336 0.001903 3.78101 5.93901 12.53299 -0.006619 0.015336 0.001903 4.89537 16.80349 9.82841 0.032355 -0.000177 0.002637 6.81558 2.96341 9.82841 -0.032355 0.000177 0.002637 7.17695 2.87932 19.62161 0.045502 -0.047740 0.038367 4.53400 16.88758 19.62161 -0.045502 0.047740 0.038367 3.95968 6.92588 17.84951 0.063378 -0.008760 -0.060157 7.75128 12.84101 17.84951 -0.063378 0.008760 -0.060157 8.24110 12.81760 11.36471 0.013680 0.037829 0.023107 3.46985 6.94929 11.36471 -0.013680 -0.037829 0.023107 8.17960 5.97235 6.36831 0.032778 -0.024016 0.013618 3.53135 13.79455 6.36831 -0.032778 0.024016 0.013618 9.31257 15.96868 14.58429 0.006949 -0.031515 -0.057744 2.39838 3.79821 14.58429 -0.006949 0.031515 -0.057744 9.46826 6.81746 6.75417 0.012440 0.009245 0.037305 2.24270 12.94944 6.75417 -0.012440 -0.009245 0.037305 10.70385 16.70263 14.78257 0.002781 -0.027462 -0.005256 1.00710 3.06427 14.78257 -0.002781 0.027462 -0.005256 ----------------------------------------------------------------------------------- total drift: -0.000002 -0.000001 -0.193271 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3161476355 eV energy without entropy= -1371.3161476355 energy(sigma->0) = -1371.31614764 d Force = 0.3280147E-01[ 0.243E-01, 0.413E-01] d Energy = 0.3322864E-01-0.427E-03 d Force =-0.2479379E+02[-0.247E+02,-0.249E+02] d Ewald =-0.2479386E+02 0.708E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.033229 1 .order -0.032801 -0.041267 -0.024336 (g-gl).g = 0.157E+00 g.g = 0.170E+00 gl.gl = 0.144E+00 g(Force) = 0.170E+00 g(Stress)= 0.000E+00 ortho =-0.101E-01 gamma = 1.09500 trial = 0.26049 opt step = 0.54487 (harmonic = 0.63491) maximal distance =0.04878924 next E = -1371.329987 (d E = -0.04707) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.9213010E-02 (-0.1410567E+01) number of electron 1119.9999870 magnetization augmentation part 70.0497251 magnetization free energy = -0.134944046366E+04 energy without entropy= -0.134944046366E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2988579E-01 (-0.3277709E-01) number of electron 1119.9999870 magnetization augmentation part 70.0487143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9575 0.9575 free energy = -0.134947034945E+04 energy without entropy= -0.134947034945E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1387772E-02 (-0.6958898E-03) number of electron 1119.9999870 magnetization augmentation part 70.0488705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4125 1.0289 1.7960 free energy = -0.134946896168E+04 energy without entropy= -0.134946896168E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3279640E-03 (-0.4997094E-03) number of electron 1119.9999870 magnetization augmentation part 70.0495583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 2.1403 0.9524 0.9524 free energy = -0.134946863372E+04 energy without entropy= -0.134946863372E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4048488E-06 (-0.8809713E-04) number of electron 1119.9999870 magnetization augmentation part 70.0495583 magnetization free energy = -0.134946863331E+04 energy without entropy= -0.134946863331E+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 -39.6140 2 -39.6140 3 -38.0183 4 -38.0183 5 -39.3163 6 -39.3163 7 -37.6591 8 -37.6591 9 -38.0273 10 -38.0273 11 -37.0155 12 -37.0155 13 -36.7685 14 -36.7685 15 -38.6423 16 -38.6423 17 -41.8649 18 -43.9723 19 -43.6767 20 -41.8427 21 -42.3507 22 -42.3507 23 -40.9959 24 -40.9959 25 -42.2786 26 -42.2786 27 -41.0119 28 -41.0119 29 -40.6860 30 -40.6860 31 -42.7406 32 -42.7406 33 -98.1526 34 -98.1526 35 -97.3512 36 -97.3512 37 -96.1573 38 -96.1573 39 -99.1174 40 -99.1174 41 -98.4400 42 -98.4400 43 -96.0933 44 -96.0933 45 -96.7855 46 -96.7855 47 -98.1289 48 -98.1289 49 -97.2142 50 -97.2142 51 -96.3301 52 -96.3301 53 -96.5376 54 -96.5376 55 -95.7942 56 -95.7942 57 -95.9631 58 -95.9631 59 -95.6451 60 -95.6451 61 -94.1826 62 -94.1826 63 -97.2132 64 -97.2132 65 -77.9485 66 -77.9485 67 -75.8868 68 -75.8868 69 -76.3100 70 -76.3100 71 -77.8463 72 -77.8463 73 -77.7853 74 -77.7853 75 -76.8069 76 -76.8069 77 -76.0002 78 -76.0002 79 -78.5582 80 -78.5582 81 -77.6314 82 -77.6314 83 -76.8679 84 -76.8679 85 -75.7975 86 -75.7975 87 -78.6153 88 -78.6153 89 -77.6187 90 -77.6187 91 -77.1063 92 -77.1063 93 -75.3215 94 -75.3215 95 -78.9628 96 -78.9628 97 -78.3310 98 -78.3310 99 -75.4578 100 -75.4578 101 -76.5832 102 -76.5832 103 -77.6606 104 -77.6606 105 -78.0487 106 -78.0487 107 -76.0163 108 -76.0163 109 -76.3904 110 -76.3904 111 -77.8693 112 -77.8693 113 -77.7725 114 -77.7725 115 -76.9288 116 -76.9288 117 -75.9270 118 -75.9270 119 -78.6671 120 -78.6671 121 -77.8110 122 -77.8110 123 -75.4899 124 -75.4899 125 -76.1517 126 -76.1517 127 -77.4331 128 -77.4331 129 -79.6891 130 -79.6891 131 -78.3024 132 -78.3024 133 -79.4702 134 -79.4702 135 -77.6586 136 -77.6586 137 -78.7766 138 -78.7766 139 -76.9034 140 -76.9034 141 -77.4774 142 -77.4774 143 -77.8897 144 -77.8897 145 -77.4206 146 -77.4206 147 -77.8599 148 -77.8599 149 -75.8978 150 -75.8978 151 -79.4156 152 -79.4156 153 -78.7274 154 -78.7274 155 -76.8818 156 -76.8818 157 -77.6947 158 -77.6947 159 -78.3279 160 -78.3279 161 -78.6825 162 -78.6825 163 -77.2683 164 -77.2683 165 -77.2346 166 -77.2346 167 -78.0532 168 -78.0532 169 -78.9453 170 -78.9453 171 -77.6605 172 -77.6605 173 -42.7079 174 -42.7079 175 -41.8279 176 -41.8279 177 -43.2853 178 -43.2853 179 -41.4322 180 -41.4322 181 -42.2419 182 -42.2419 183 -40.5421 184 -40.5421 185 -43.0752 186 -43.0752 187 -41.0758 188 -41.0758 189 -42.3828 190 -42.3828 191 -39.2339 192 -39.2339 193 -40.7959 194 -40.7959 195 -40.8828 196 -40.8828 197 -41.9402 198 -41.9402 199 -41.1232 200 -41.1232 201 -41.0763 202 -41.0763 203 -41.2066 204 -41.2066 205 -40.9020 206 -40.9020 207 -41.1409 208 -41.1409 209 -39.1934 210 -39.1934 211 -42.9294 212 -42.9294 213 -40.7090 214 -40.7090 215 -41.4242 216 -41.4242 217 -39.2813 218 -39.2813 219 -42.9703 220 -42.9703 221 -42.4462 222 -42.4462 223 -40.9326 224 -40.9326 225 -41.1597 226 -41.1597 227 -42.0774 228 -42.0774 229 -42.2609 230 -42.2609 231 -39.7701 232 -39.7701 233 -41.3511 234 -41.3511 235 -41.5030 236 -41.5030 237 -42.2139 238 -42.2139 239 -41.4265 240 -41.4265 241 -40.9074 242 -40.9074 243 -41.3097 244 -41.3097 245 -42.0635 246 -42.0635 247 -39.9763 248 -39.9763 249 -40.4850 250 -40.4850 251 -41.4520 252 -41.4520 253 -42.4155 254 -42.4155 255 -41.2197 256 -41.2197 257 -42.4328 258 -42.4328 259 -40.9044 260 -40.9044 E-fermi : -1.3925 XC(G=0): -5.0826 alpha+bet : -4.2727 Fermi energy: -1.3924831412 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3326 2.00000 2 -32.3326 2.00000 3 -32.0473 2.00000 4 -32.0473 2.00000 5 -31.3656 2.00000 6 -31.3656 2.00000 7 -30.7604 2.00000 8 -30.7604 2.00000 9 -30.7366 2.00000 10 -30.7366 2.00000 11 -30.3895 2.00000 12 -30.3895 2.00000 13 -29.7466 2.00000 14 -29.7466 2.00000 15 -29.4965 2.00000 16 -29.4965 2.00000 17 -27.6031 2.00000 18 -27.5526 2.00000 19 -26.8769 2.00000 20 -26.8321 2.00000 21 -26.5887 2.00000 22 -26.5396 2.00000 23 -26.5336 2.00000 24 -26.4659 2.00000 25 -25.8193 2.00000 26 -25.7465 2.00000 27 -25.2062 2.00000 28 -25.1336 2.00000 29 -24.5603 2.00000 30 -24.5073 2.00000 31 -24.4480 2.00000 32 -24.4030 2.00000 33 -24.2482 2.00000 34 -24.2442 2.00000 35 -24.2228 2.00000 36 -24.2123 2.00000 37 -24.0408 2.00000 38 -24.0035 2.00000 39 -23.5057 2.00000 40 -23.4959 2.00000 41 -23.4664 2.00000 42 -23.4440 2.00000 43 -23.4298 2.00000 44 -23.3981 2.00000 45 -23.3945 2.00000 46 -23.3855 2.00000 47 -23.3445 2.00000 48 -23.3205 2.00000 49 -23.2960 2.00000 50 -23.2912 2.00000 51 -23.2634 2.00000 52 -23.2535 2.00000 53 -23.0637 2.00000 54 -23.0255 2.00000 55 -22.8181 2.00000 56 -22.7863 2.00000 57 -22.7676 2.00000 58 -22.7637 2.00000 59 -22.7386 2.00000 60 -22.7297 2.00000 61 -22.7112 2.00000 62 -22.7070 2.00000 63 -22.6988 2.00000 64 -22.6784 2.00000 65 -22.5424 2.00000 66 -22.5265 2.00000 67 -22.4800 2.00000 68 -22.4754 2.00000 69 -22.4578 2.00000 70 -22.4494 2.00000 71 -22.4156 2.00000 72 -22.4008 2.00000 73 -22.3630 2.00000 74 -22.3502 2.00000 75 -22.3457 2.00000 76 -22.3329 2.00000 77 -22.3192 2.00000 78 -22.2960 2.00000 79 -22.2902 2.00000 80 -22.2729 2.00000 81 -22.2676 2.00000 82 -22.2529 2.00000 83 -22.2087 2.00000 84 -22.1650 2.00000 85 -22.1323 2.00000 86 -22.1309 2.00000 87 -22.1270 2.00000 88 -22.1010 2.00000 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-0.049209 7.93444 0.69333 16.71061 -0.003215 -0.055493 -0.046421 3.77652 19.07357 16.71061 0.003215 0.055493 -0.046421 2.78532 9.16251 20.42108 -0.105116 -0.099677 0.048438 8.92563 10.60438 20.42108 0.105116 0.099677 0.048438 9.07176 10.48672 8.54385 0.019211 -0.093725 0.038098 2.63919 9.28018 8.54385 -0.019211 0.093725 0.038098 8.41275 19.30023 8.75762 0.021941 0.085483 0.084921 3.29820 0.46666 8.75762 -0.021941 -0.085483 0.084921 3.05735 0.73135 20.37929 0.010387 0.031113 -0.019876 8.65361 19.03554 20.37929 -0.010387 -0.031113 -0.019876 7.38437 9.31287 16.73919 -0.022778 0.065385 0.044096 4.32658 10.45403 16.73919 0.022778 -0.065385 0.044096 4.35091 10.41130 12.23125 0.043462 0.025691 0.040189 7.36004 9.35560 12.23125 -0.043462 -0.025691 0.040189 5.11037 15.91966 9.45573 -0.045049 0.078119 0.011841 6.60058 3.84724 9.45573 0.045049 -0.078119 0.011841 6.65488 3.72889 19.77043 -0.005497 -0.019979 0.003052 5.05608 16.03801 19.77043 0.005497 0.019979 0.003052 4.04977 5.99634 17.53636 0.020195 -0.046867 -0.040936 7.66118 13.77055 17.53636 -0.020195 0.046867 -0.040936 7.83813 13.70396 11.54656 0.038067 -0.010752 0.060924 3.87283 6.06294 11.54656 -0.038067 0.010752 0.060924 8.49124 6.88125 6.59832 0.001747 -0.039358 0.015694 3.21971 12.88565 6.59832 -0.001747 0.039358 0.015694 9.82699 16.76640 14.30118 0.025653 0.020746 0.071932 1.88396 3.00050 14.30118 -0.025653 -0.020746 0.071932 3.95550 17.99644 6.23484 -0.003665 0.036963 -0.035044 7.75545 1.77046 6.23484 0.003665 -0.036963 -0.035044 3.19199 8.22449 14.35369 0.017362 0.018434 0.037787 8.51896 11.54240 14.35369 -0.017362 -0.018434 0.037787 4.63616 19.36908 6.55773 -0.013670 0.012157 -0.014929 7.07479 0.39782 6.55773 0.013670 -0.012157 -0.014929 3.51810 9.40057 15.33665 0.037519 0.001237 -0.039788 8.19286 10.36633 15.33665 -0.037519 -0.001237 -0.039788 7.93009 8.34484 6.25597 0.023422 -0.023520 0.001322 3.78086 11.42206 6.25597 -0.023422 0.023520 0.001322 9.20040 18.21553 14.49617 -0.003098 0.069556 -0.113109 2.51055 1.55136 14.49617 0.003098 -0.069556 -0.113109 8.32249 9.74521 6.83457 0.013552 -0.038277 -0.010926 3.38846 10.02169 6.83457 -0.013552 0.038277 -0.010926 9.48216 19.56540 15.27526 -0.088506 -0.046534 0.096828 2.22880 0.20149 15.27526 0.088506 0.046534 0.096828 8.73582 14.69916 8.92373 -0.008877 -0.015282 -0.033053 2.97513 5.06774 8.92373 0.008877 0.015282 -0.033053 3.25277 4.97219 20.24967 0.041874 -0.056011 -0.015216 8.45818 14.79470 20.24967 -0.041874 0.056011 -0.015216 7.63831 4.76236 16.89945 0.063725 -0.026749 -0.018308 4.07264 15.00454 16.89945 -0.063725 0.026749 -0.018308 4.35675 14.75603 12.02599 0.038641 -0.083837 -0.033972 7.35420 5.01087 12.02599 -0.038641 0.083837 -0.033972 7.98330 16.02709 8.50190 0.017221 -0.000973 0.004721 3.72765 3.73981 8.50190 -0.017221 0.000973 0.004721 4.35186 3.90027 20.70912 0.015261 -0.025122 0.090531 7.35909 15.86663 20.70912 -0.015261 0.025122 0.090531 6.77541 6.02454 16.48356 0.008344 -0.004791 0.029163 4.93554 13.74236 16.48356 -0.008344 0.004791 0.029163 5.17392 13.51438 12.58373 -0.023435 -0.025186 0.070805 6.53704 6.25252 12.58373 0.023435 0.025186 0.070805 3.44950 18.24620 12.59335 -0.003545 0.078372 -0.099399 8.26146 1.52070 12.59335 0.003545 -0.078372 -0.099399 8.73468 1.25742 16.82339 0.013936 -0.000285 0.016858 2.97628 18.50947 16.82339 -0.013936 0.000285 0.016858 2.32473 8.28479 20.50219 -0.029582 0.018376 -0.073708 9.38622 11.48211 20.50219 0.029582 -0.018376 -0.073708 9.95878 10.86701 8.72610 -0.015998 -0.020161 0.052827 1.75217 8.89989 8.72610 0.015998 0.020161 0.052827 3.99140 19.65091 13.16207 0.079042 -0.136621 0.048710 7.71955 0.11599 13.16207 -0.079042 0.136621 0.048710 7.21326 1.31592 16.45969 0.057345 0.053611 -0.035022 4.49769 18.45098 16.45969 -0.057345 -0.053611 -0.035022 3.63798 8.99126 20.89866 0.103834 0.033003 0.007328 8.07297 10.77564 20.89866 -0.103834 -0.033003 0.007328 8.54611 11.27006 8.27203 0.079416 0.072666 0.019950 3.16484 8.49684 8.27203 -0.079416 -0.072666 0.019950 7.53030 18.91389 8.92681 -0.024268 -0.022694 0.035812 4.18066 0.85300 8.92681 0.024268 0.022694 0.035812 3.76969 1.39275 20.35459 -0.089573 -0.001299 0.005666 7.94126 18.37415 20.35459 0.089573 0.001299 0.005666 6.51005 8.95530 17.01735 0.008312 -0.024832 -0.001077 5.20090 10.81160 17.01735 -0.008312 0.024832 -0.001077 5.02337 11.08566 12.43672 -0.039789 -0.013696 0.118471 6.68758 8.68123 12.43672 0.039789 0.013696 0.118471 8.86466 18.60699 8.22913 -0.006738 -0.083666 0.005527 2.84629 1.15991 8.22913 0.006738 0.083666 0.005527 2.23443 1.13058 20.80324 0.027343 0.021819 -0.020773 9.47652 18.63632 20.80324 -0.027343 -0.021819 -0.020773 7.88340 8.56394 16.35555 -0.035393 -0.071065 0.008255 3.82755 11.20295 16.35555 0.035393 0.071065 0.008255 3.91985 10.16656 13.08975 -0.015301 -0.107462 -0.044216 7.79110 9.60033 13.08975 0.015301 0.107462 -0.044216 4.83256 15.95697 8.50947 0.050873 -0.004060 0.004361 6.87840 3.80992 8.50947 -0.050873 0.004060 0.004361 6.98714 4.10714 20.59997 0.027912 -0.036125 -0.050001 4.72381 15.65975 20.59997 -0.027912 0.036125 -0.050001 3.85245 5.99410 16.57339 0.024296 0.060165 0.054200 7.85850 13.77280 16.57339 -0.024296 -0.060165 0.054200 7.93104 13.82625 12.53541 -0.001523 -0.009936 -0.042175 3.77992 5.94065 12.53541 0.001523 0.009936 -0.042175 4.90160 16.80672 9.82725 0.051395 -0.071699 -0.020713 6.80935 2.96018 9.82725 -0.051395 0.071699 -0.020713 7.17436 2.87561 19.62137 0.024185 0.003572 0.047782 4.53659 16.89129 19.62137 -0.024185 -0.003572 0.047782 3.97124 6.92948 17.84786 0.060225 0.038231 -0.044258 7.73971 12.83742 17.84786 -0.060225 -0.038231 -0.044258 8.24038 12.81624 11.36578 0.009943 0.058761 0.020850 3.47057 6.95066 11.36578 -0.009943 -0.058761 0.020850 8.17460 5.97102 6.36837 0.029265 -0.043442 0.008890 3.53635 13.79588 6.36837 -0.029265 0.043442 0.008890 9.31102 15.96825 14.58011 -0.000108 -0.041783 -0.056746 2.39993 3.79865 14.58011 0.000108 0.041783 -0.056746 9.46633 6.81141 6.75462 0.001363 0.015364 0.030555 2.24462 12.95548 6.75462 -0.001363 -0.015364 0.030555 10.70130 16.70315 14.77851 0.006657 -0.032716 -0.007228 1.00965 3.06374 14.77851 -0.006657 0.032716 -0.007228 ----------------------------------------------------------------------------------- total drift: -0.000002 -0.000000 -0.027226 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3320684859 eV energy without entropy= -1371.3320684859 energy(sigma->0) = -1371.33206849 d Force = 0.1617865E-01[ 0.579E-02, 0.266E-01] d Energy = 0.1592085E-01 0.258E-03 d Force =-0.2685575E+02[-0.267E+02,-0.270E+02] d Ewald =-0.2685580E+02 0.559E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1968213E-01 (-0.4753632E+00) number of electron 1119.9999872 magnetization augmentation part 70.0405360 magnetization free energy = -0.134948831585E+04 energy without entropy= -0.134948831585E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1043142E-01 (-0.1205111E-01) number of electron 1119.9999872 magnetization augmentation part 70.0444474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0297 1.0297 free energy = -0.134949874726E+04 energy without entropy= -0.134949874726E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.8499635E-03 (-0.3290070E-03) number of electron 1119.9999872 magnetization augmentation part 70.0418341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5324 1.0552 2.0097 free energy = -0.134949789730E+04 energy without entropy= -0.134949789730E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1893875E-03 (-0.2205116E-03) number of electron 1119.9999872 magnetization augmentation part 70.0404814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 2.2924 1.0173 1.0173 free energy = -0.134949770791E+04 energy without entropy= -0.134949770791E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1109581E-04 (-0.5077855E-04) number of electron 1119.9999872 magnetization augmentation part 70.0404814 magnetization free energy = -0.134949769682E+04 energy without entropy= -0.134949769682E+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 -39.6068 2 -39.6068 3 -38.0103 4 -38.0103 5 -39.3122 6 -39.3122 7 -37.6482 8 -37.6482 9 -38.0181 10 -38.0181 11 -37.0181 12 -37.0181 13 -36.7727 14 -36.7727 15 -38.6384 16 -38.6384 17 -41.8698 18 -43.9498 19 -43.6785 20 -41.8362 21 -42.3444 22 -42.3444 23 -40.9892 24 -40.9892 25 -42.2617 26 -42.2617 27 -41.0133 28 -41.0133 29 -40.6975 30 -40.6975 31 -42.7304 32 -42.7304 33 -98.1430 34 -98.1430 35 -97.3589 36 -97.3589 37 -96.1845 38 -96.1845 39 -99.1116 40 -99.1116 41 -98.4368 42 -98.4368 43 -96.0919 44 -96.0919 45 -96.7931 46 -96.7931 47 -98.1222 48 -98.1222 49 -97.2100 50 -97.2100 51 -96.3201 52 -96.3201 53 -96.5382 54 -96.5382 55 -95.7926 56 -95.7926 57 -95.9399 58 -95.9399 59 -95.6394 60 -95.6394 61 -94.1851 62 -94.1851 63 -97.2123 64 -97.2123 65 -77.9427 66 -77.9427 67 -75.8767 68 -75.8767 69 -76.3280 70 -76.3280 71 -77.8435 72 -77.8435 73 -77.7690 74 -77.7690 75 -76.8043 76 -76.8043 77 -76.0071 78 -76.0071 79 -78.5543 80 -78.5543 81 -77.6315 82 -77.6315 83 -76.8717 84 -76.8717 85 -75.8183 86 -75.8183 87 -78.6280 88 -78.6280 89 -77.6146 90 -77.6146 91 -77.1190 92 -77.1190 93 -75.4029 94 -75.4029 95 -78.9443 96 -78.9443 97 -78.3353 98 -78.3353 99 -75.4641 100 -75.4641 101 -76.5810 102 -76.5810 103 -77.6400 104 -77.6400 105 -78.0344 106 -78.0344 107 -76.0087 108 -76.0087 109 -76.4120 110 -76.4120 111 -77.8506 112 -77.8506 113 -77.7495 114 -77.7495 115 -76.9339 116 -76.9339 117 -75.9089 118 -75.9089 119 -78.6464 120 -78.6464 121 -77.8018 122 -77.8018 123 -75.5094 124 -75.5094 125 -76.1347 126 -76.1347 127 -77.4465 128 -77.4465 129 -79.6919 130 -79.6919 131 -78.3122 132 -78.3122 133 -79.4584 134 -79.4584 135 -77.6570 136 -77.6570 137 -78.7740 138 -78.7740 139 -76.9108 140 -76.9108 141 -77.4704 142 -77.4704 143 -77.8847 144 -77.8847 145 -77.4060 146 -77.4060 147 -77.8530 148 -77.8530 149 -75.9117 150 -75.9117 151 -79.4073 152 -79.4073 153 -78.7170 154 -78.7170 155 -76.8901 156 -76.8901 157 -77.6964 158 -77.6964 159 -78.3085 160 -78.3085 161 -78.6713 162 -78.6713 163 -77.2688 164 -77.2688 165 -77.2269 166 -77.2269 167 -78.0468 168 -78.0468 169 -78.9439 170 -78.9439 171 -77.6515 172 -77.6515 173 -42.7166 174 -42.7166 175 -41.8312 176 -41.8312 177 -43.2892 178 -43.2892 179 -41.4459 180 -41.4459 181 -42.2221 182 -42.2221 183 -40.5458 184 -40.5458 185 -43.0680 186 -43.0680 187 -41.0724 188 -41.0724 189 -42.3801 190 -42.3801 191 -39.2563 192 -39.2563 193 -40.7749 194 -40.7749 195 -40.9125 196 -40.9125 197 -41.9500 198 -41.9500 199 -41.0991 200 -41.0991 201 -41.0759 202 -41.0759 203 -41.1854 204 -41.1854 205 -40.8953 206 -40.8953 207 -41.1275 208 -41.1275 209 -39.2182 210 -39.2182 211 -42.9265 212 -42.9265 213 -40.7056 214 -40.7056 215 -41.4192 216 -41.4192 217 -39.2872 218 -39.2872 219 -42.9449 220 -42.9449 221 -42.4230 222 -42.4230 223 -40.9555 224 -40.9555 225 -41.1594 226 -41.1594 227 -42.0672 228 -42.0672 229 -42.2199 230 -42.2199 231 -39.7868 232 -39.7868 233 -41.3370 234 -41.3370 235 -41.4789 236 -41.4789 237 -42.2055 238 -42.2055 239 -41.4241 240 -41.4241 241 -40.9173 242 -40.9173 243 -41.3111 244 -41.3111 245 -42.0685 246 -42.0685 247 -39.9669 248 -39.9669 249 -40.4724 250 -40.4724 251 -41.4520 252 -41.4520 253 -42.4166 254 -42.4166 255 -41.2062 256 -41.2062 257 -42.4285 258 -42.4285 259 -40.9042 260 -40.9042 E-fermi : -1.5079 XC(G=0): -5.0752 alpha+bet : -4.2727 Fermi energy: -1.5079203842 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3255 2.00000 2 -32.3255 2.00000 3 -32.0434 2.00000 4 -32.0434 2.00000 5 -31.3618 2.00000 6 -31.3618 2.00000 7 -30.7512 2.00000 8 -30.7512 2.00000 9 -30.7286 2.00000 10 -30.7286 2.00000 11 -30.3787 2.00000 12 -30.3787 2.00000 13 -29.7492 2.00000 14 -29.7492 2.00000 15 -29.5008 2.00000 16 -29.5008 2.00000 17 -27.5894 2.00000 18 -27.5383 2.00000 19 -26.8609 2.00000 20 -26.8159 2.00000 21 -26.5694 2.00000 22 -26.5291 2.00000 23 -26.5141 2.00000 24 -26.4563 2.00000 25 -25.8146 2.00000 26 -25.7418 2.00000 27 -25.2018 2.00000 28 -25.1279 2.00000 29 -24.5613 2.00000 30 -24.5075 2.00000 31 -24.4674 2.00000 32 -24.4231 2.00000 33 -24.2513 2.00000 34 -24.2351 2.00000 35 -24.2299 2.00000 36 -24.1993 2.00000 37 -24.0303 2.00000 38 -23.9924 2.00000 39 -23.4914 2.00000 40 -23.4722 2.00000 41 -23.4566 2.00000 42 -23.4404 2.00000 43 -23.4273 2.00000 44 -23.3945 2.00000 45 -23.3916 2.00000 46 -23.3641 2.00000 47 -23.3477 2.00000 48 -23.3172 2.00000 49 -23.2945 2.00000 50 -23.2902 2.00000 51 -23.2471 2.00000 52 -23.2296 2.00000 53 -23.0603 2.00000 54 -23.0239 2.00000 55 -22.8119 2.00000 56 -22.7795 2.00000 57 -22.7635 2.00000 58 -22.7581 2.00000 59 -22.7229 2.00000 60 -22.7199 2.00000 61 -22.7051 2.00000 62 -22.6926 2.00000 63 -22.6866 2.00000 64 -22.6611 2.00000 65 -22.5394 2.00000 66 -22.5264 2.00000 67 -22.4788 2.00000 68 -22.4761 2.00000 69 -22.4504 2.00000 70 -22.4428 2.00000 71 -22.3975 2.00000 72 -22.3875 2.00000 73 -22.3596 2.00000 74 -22.3496 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-0.010027 -0.017612 0.012651 4.35288 10.40740 12.23303 0.010842 -0.002423 0.000980 7.35807 9.35949 12.23303 -0.010842 0.002423 0.000980 5.11131 15.92104 9.45546 -0.018300 0.002963 -0.019826 6.59965 3.84586 9.45546 0.018300 -0.002963 -0.019826 6.65390 3.72808 19.77081 0.021858 -0.037432 0.029550 5.05705 16.03882 19.77081 -0.021858 0.037432 0.029550 4.05259 5.99753 17.53532 0.022320 -0.022438 0.023666 7.65836 13.76936 17.53532 -0.022320 0.022438 0.023666 7.83850 13.70353 11.54807 0.023041 0.004049 0.020398 3.87245 6.06336 11.54807 -0.023041 -0.004049 0.020398 8.49013 6.87907 6.59927 0.014543 -0.016760 0.015716 3.22082 12.88783 6.59927 -0.014543 0.016760 0.015716 9.82641 16.76633 14.29971 -0.007777 0.012154 0.063473 1.88454 3.00057 14.29971 0.007777 -0.012154 0.063473 3.95738 17.99702 6.23611 -0.008925 0.004867 -0.035950 7.75357 1.76988 6.23611 0.008925 -0.004867 -0.035950 3.19203 8.22567 14.35319 0.018952 0.023517 0.039942 8.51892 11.54123 14.35319 -0.018952 -0.023517 0.039942 4.63631 19.36912 6.55713 -0.009268 0.022949 -0.011016 7.07464 0.39778 6.55713 0.009268 -0.022949 -0.011016 3.52334 9.40396 15.33174 0.039857 0.003863 -0.026839 8.18761 10.36293 15.33174 -0.039857 -0.003863 -0.026839 7.93109 8.34327 6.25797 0.006046 0.006973 -0.005201 3.77986 11.42363 6.25797 -0.006046 -0.006973 -0.005201 9.20099 18.21650 14.49586 0.005741 0.047115 -0.112653 2.50996 1.55040 14.49586 -0.005741 -0.047115 -0.112653 8.32200 9.74436 6.83507 0.018232 -0.026706 -0.005419 3.38895 10.02254 6.83507 -0.018232 0.026706 -0.005419 9.48423 19.56659 15.27441 -0.083763 -0.049714 0.096490 2.22672 0.20031 15.27441 0.083763 0.049714 0.096490 8.73585 14.69843 8.92330 -0.014769 -0.009642 -0.030912 2.97511 5.06847 8.92330 0.014769 0.009642 -0.030912 3.25326 4.97049 20.24951 0.023239 -0.029450 -0.006453 8.45769 14.79640 20.24951 -0.023239 0.029450 -0.006453 7.64114 4.75963 16.89929 0.032399 0.000966 -0.003152 4.06981 15.00727 16.89929 -0.032399 -0.000966 -0.003152 4.35809 14.75477 12.02445 -0.030203 -0.006478 -0.000894 7.35286 5.01213 12.02445 0.030203 0.006478 -0.000894 7.98395 16.02597 8.50238 0.014448 0.029807 -0.025186 3.72701 3.74093 8.50238 -0.014448 -0.029807 -0.025186 4.35577 3.90279 20.71096 -0.038701 0.017634 -0.010435 7.35518 15.86411 20.71096 0.038701 -0.017634 -0.010435 6.77720 6.02228 16.48507 0.006599 -0.001790 0.027048 4.93375 13.74462 16.48507 -0.006599 0.001790 0.027048 5.17272 13.51438 12.58477 -0.033226 0.000541 0.032369 6.53823 6.25251 12.58477 0.033226 -0.000541 0.032369 3.44746 18.25078 12.59553 -0.004780 0.053848 -0.100579 8.26350 1.51611 12.59553 0.004780 -0.053848 -0.100579 8.73756 1.25611 16.82742 -0.001366 -0.017740 0.012893 2.97340 18.51079 16.82742 0.001366 0.017740 0.012893 2.32393 8.28433 20.49969 -0.042608 -0.034114 -0.056881 9.38702 11.48257 20.49969 0.042608 0.034114 -0.056881 9.96155 10.86321 8.72978 -0.000201 -0.023916 0.058701 1.74940 8.90369 8.72978 0.000201 0.023916 0.058701 3.99709 19.65131 13.16220 0.091619 -0.109805 0.084711 7.71386 0.11559 13.16220 -0.091619 0.109805 0.084711 7.21689 1.31772 16.46049 0.068175 0.044595 -0.030294 4.49406 18.44918 16.46049 -0.068175 -0.044595 -0.030294 3.63920 8.99155 20.89825 0.019971 0.031500 -0.022393 8.07176 10.77535 20.89825 -0.019971 -0.031500 -0.022393 8.55303 11.27415 8.27365 0.100125 0.021680 0.033551 3.15792 8.49275 8.27365 -0.100125 -0.021680 0.033551 7.52898 18.91352 8.93161 0.015582 0.004356 0.033777 4.18198 0.85337 8.93161 -0.015582 -0.004356 0.033777 3.76715 1.39624 20.35476 -0.043857 0.038671 0.003170 7.94380 18.37065 20.35476 0.043857 -0.038671 0.003170 6.50699 8.95480 17.01987 0.001751 -0.025935 0.003175 5.20396 10.81210 17.01987 -0.001751 0.025935 0.003175 5.01968 11.08628 12.43944 -0.027176 0.000303 0.134793 6.69127 8.68062 12.43944 0.027176 -0.000303 0.134793 8.86204 18.60506 8.23025 -0.056467 0.004688 0.066750 2.84892 1.16184 8.23025 0.056467 -0.004688 0.066750 2.23390 1.13169 20.80270 0.010194 0.029731 -0.010628 9.47706 18.63521 20.80270 -0.010194 -0.029731 -0.010628 7.87920 8.56177 16.35580 -0.065337 -0.022237 0.031051 3.83176 11.20513 16.35580 0.065337 0.022237 0.031051 3.92519 10.15224 13.09055 -0.017243 -0.090320 -0.039083 7.78576 9.61466 13.09055 0.017243 0.090320 -0.039083 4.83574 15.95781 8.50860 0.046112 0.000846 0.007555 6.87521 3.80908 8.50860 -0.046112 -0.000846 0.007555 6.98993 4.10644 20.59929 0.015974 -0.037128 -0.068363 4.72102 15.66046 20.59929 -0.015974 0.037128 -0.068363 3.85368 5.99643 16.57411 0.012435 0.051350 -0.006712 7.85727 13.77046 16.57411 -0.012435 -0.051350 -0.006712 7.93156 13.82529 12.53597 -0.000187 -0.001271 -0.006723 3.77940 5.94161 12.53597 0.000187 0.001271 -0.006723 4.90549 16.80723 9.82635 0.033587 -0.003072 0.006305 6.80546 2.95967 9.82635 -0.033587 0.003072 0.006305 7.17344 2.87381 19.62198 0.012201 0.015178 0.042926 4.53751 16.89309 19.62198 -0.012201 -0.015178 0.042926 3.97792 6.93185 17.84636 0.069342 0.013468 -0.040191 7.73303 12.83504 17.84636 -0.069342 -0.013468 -0.040191 8.24018 12.81646 11.36663 0.022301 0.032654 0.015134 3.47078 6.95044 11.36663 -0.022301 -0.032654 0.015134 8.17256 5.96969 6.36853 0.026171 -0.055708 0.006516 3.53839 13.79721 6.36853 -0.026171 0.055708 0.006516 9.31025 15.96740 14.57716 0.008839 -0.032110 -0.057515 2.40071 3.79950 14.57716 -0.008839 0.032110 -0.057515 9.46540 6.80864 6.75531 -0.004223 0.015545 0.026969 2.24555 12.95826 6.75531 0.004223 -0.015545 0.026969 10.70013 16.70291 14.77638 0.028928 -0.036648 0.005796 1.01082 3.06398 14.77638 -0.028928 0.036648 0.005796 ----------------------------------------------------------------------------------- total drift: -0.000002 -0.000000 -0.056355 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3590025796 eV energy without entropy= -1371.3590025796 energy(sigma->0) = -1371.35900258 d Force = 0.2698025E-01[ 0.175E-01, 0.364E-01] d Energy = 0.2693409E-01 0.462E-04 d Force =-0.2173156E+02[-0.217E+02,-0.217E+02] d Ewald =-0.2173152E+02-0.421E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026934 1 .order -0.026980 -0.036421 -0.017539 (g-gl).g = 0.756E-01 g.g = 0.106E+00 gl.gl = 0.170E+00 g(Force) = 0.106E+00 g(Stress)= 0.000E+00 ortho = 0.204E-01 gamma = 0.44616 trial = 0.31737 opt step = 0.61217 (harmonic = 0.61217) maximal distance =0.02763020 next E = -1371.367195 (d E = -0.03513) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.2017189E-02 (-0.4101675E+00) number of electron 1119.9999877 magnetization augmentation part 70.0329331 magnetization free energy = -0.134949972510E+04 energy without entropy= -0.134949972510E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.8926954E-02 (-0.1038176E-01) number of electron 1119.9999877 magnetization augmentation part 70.0367008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0378 1.0378 free energy = -0.134950865206E+04 energy without entropy= -0.134950865206E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.7897885E-03 (-0.2850774E-03) number of electron 1119.9999877 magnetization augmentation part 70.0342986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5313 1.0525 2.0102 free energy = -0.134950786227E+04 energy without entropy= -0.134950786227E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2221186E-03 (-0.1873181E-03) number of electron 1119.9999877 magnetization augmentation part 70.0331531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4382 2.2977 1.0084 1.0084 free energy = -0.134950764015E+04 energy without entropy= -0.134950764015E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1617886E-04 (-0.4554003E-04) number of electron 1119.9999877 magnetization augmentation part 70.0331531 magnetization free energy = -0.134950762397E+04 energy without entropy= -0.134950762397E+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 -39.6004 2 -39.6004 3 -38.0009 4 -38.0009 5 -39.3084 6 -39.3084 7 -37.6366 8 -37.6366 9 -38.0084 10 -38.0084 11 -37.0174 12 -37.0174 13 -36.7766 14 -36.7766 15 -38.6340 16 -38.6340 17 -41.8718 18 -43.9298 19 -43.6796 20 -41.8298 21 -42.3371 22 -42.3371 23 -40.9805 24 -40.9805 25 -42.2436 26 -42.2436 27 -41.0094 28 -41.0094 29 -40.7127 30 -40.7127 31 -42.7218 32 -42.7218 33 -98.1325 34 -98.1325 35 -97.3607 36 -97.3607 37 -96.2129 38 -96.2129 39 -99.1057 40 -99.1057 41 -98.4311 42 -98.4311 43 -96.0877 44 -96.0877 45 -96.8002 46 -96.8002 47 -98.1159 48 -98.1159 49 -97.2055 50 -97.2055 51 -96.3099 52 -96.3099 53 -96.5382 54 -96.5382 55 -95.7897 56 -95.7897 57 -95.9169 58 -95.9169 59 -95.6309 60 -95.6309 61 -94.1885 62 -94.1885 63 -97.2117 64 -97.2117 65 -77.9349 66 -77.9349 67 -75.8649 68 -75.8649 69 -76.3464 70 -76.3464 71 -77.8403 72 -77.8403 73 -77.7532 74 -77.7532 75 -76.7970 76 -76.7970 77 -76.0173 78 -76.0173 79 -78.5509 80 -78.5509 81 -77.6303 82 -77.6303 83 -76.8710 84 -76.8710 85 -75.8408 86 -75.8408 87 -78.6388 88 -78.6388 89 -77.6084 90 -77.6084 91 -77.1266 92 -77.1266 93 -75.4805 94 -75.4805 95 -78.9274 96 -78.9274 97 -78.3375 98 -78.3375 99 -75.4676 100 -75.4676 101 -76.5782 102 -76.5782 103 -77.6213 104 -77.6213 105 -78.0190 106 -78.0190 107 -75.9971 108 -75.9971 109 -76.4314 110 -76.4314 111 -77.8342 112 -77.8342 113 -77.7262 114 -77.7262 115 -76.9344 116 -76.9344 117 -75.8966 118 -75.8966 119 -78.6278 120 -78.6278 121 -77.7916 122 -77.7916 123 -75.5239 124 -75.5239 125 -76.1210 126 -76.1210 127 -77.4575 128 -77.4575 129 -79.6942 130 -79.6942 131 -78.3203 132 -78.3203 133 -79.4486 134 -79.4486 135 -77.6528 136 -77.6528 137 -78.7717 138 -78.7717 139 -76.9167 140 -76.9167 141 -77.4621 142 -77.4621 143 -77.8788 144 -77.8788 145 -77.3906 146 -77.3906 147 -77.8429 148 -77.8429 149 -75.9292 150 -75.9292 151 -79.4008 152 -79.4008 153 -78.7065 154 -78.7065 155 -76.8943 156 -76.8943 157 -77.7004 158 -77.7004 159 -78.2890 160 -78.2890 161 -78.6596 162 -78.6596 163 -77.2661 164 -77.2661 165 -77.2202 166 -77.2202 167 -78.0403 168 -78.0403 169 -78.9425 170 -78.9425 171 -77.6396 172 -77.6396 173 -42.7242 174 -42.7242 175 -41.8329 176 -41.8329 177 -43.2927 178 -43.2927 179 -41.4581 180 -41.4581 181 -42.2039 182 -42.2039 183 -40.5467 184 -40.5467 185 -43.0625 186 -43.0625 187 -41.0660 188 -41.0660 189 -42.3773 190 -42.3773 191 -39.2768 192 -39.2768 193 -40.7518 194 -40.7518 195 -40.9394 196 -40.9394 197 -41.9591 198 -41.9591 199 -41.0750 200 -41.0750 201 -41.0737 202 -41.0737 203 -41.1636 204 -41.1636 205 -40.8866 206 -40.8866 207 -41.1100 208 -41.1100 209 -39.2468 210 -39.2468 211 -42.9244 212 -42.9244 213 -40.6992 214 -40.6992 215 -41.4103 216 -41.4103 217 -39.2992 218 -39.2992 219 -42.9219 220 -42.9219 221 -42.4002 222 -42.4002 223 -40.9725 224 -40.9725 225 -41.1611 226 -41.1611 227 -42.0571 228 -42.0571 229 -42.1814 230 -42.1814 231 -39.7979 232 -39.7979 233 -41.3257 234 -41.3257 235 -41.4547 236 -41.4547 237 -42.1956 238 -42.1956 239 -41.4179 240 -41.4179 241 -40.9252 242 -40.9252 243 -41.3118 244 -41.3118 245 -42.0710 246 -42.0710 247 -39.9541 248 -39.9541 249 -40.4600 250 -40.4600 251 -41.4517 252 -41.4517 253 -42.4175 254 -42.4175 255 -41.1909 256 -41.1909 257 -42.4250 258 -42.4250 259 -40.9017 260 -40.9017 E-fermi : -1.5004 XC(G=0): -5.0727 alpha+bet : -4.2727 Fermi energy: -1.5004313799 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3191 2.00000 2 -32.3191 2.00000 3 -32.0397 2.00000 4 -32.0397 2.00000 5 -31.3575 2.00000 6 -31.3575 2.00000 7 -30.7415 2.00000 8 -30.7415 2.00000 9 -30.7192 2.00000 10 -30.7192 2.00000 11 -30.3673 2.00000 12 -30.3673 2.00000 13 -29.7483 2.00000 14 -29.7483 2.00000 15 -29.5047 2.00000 16 -29.5047 2.00000 17 -27.5769 2.00000 18 -27.5254 2.00000 19 -26.8438 2.00000 20 -26.7987 2.00000 21 -26.5500 2.00000 22 -26.5194 2.00000 23 -26.4946 2.00000 24 -26.4475 2.00000 25 -25.8054 2.00000 26 -25.7327 2.00000 27 -25.1985 2.00000 28 -25.1234 2.00000 29 -24.5678 2.00000 30 -24.5131 2.00000 31 -24.4823 2.00000 32 -24.4386 2.00000 33 -24.2575 2.00000 34 -24.2361 2.00000 35 -24.2239 2.00000 36 -24.1880 2.00000 37 -24.0213 2.00000 38 -23.9828 2.00000 39 -23.4795 2.00000 40 -23.4492 2.00000 41 -23.4490 2.00000 42 -23.4373 2.00000 43 -23.4252 2.00000 44 -23.3924 2.00000 45 -23.3907 2.00000 46 -23.3550 2.00000 47 -23.3356 2.00000 48 -23.3226 2.00000 49 -23.2921 2.00000 50 -23.2832 2.00000 51 -23.2265 2.00000 52 -23.2053 2.00000 53 -23.0572 2.00000 54 -23.0227 2.00000 55 -22.8036 2.00000 56 -22.7721 2.00000 57 -22.7596 2.00000 58 -22.7512 2.00000 59 -22.7098 2.00000 60 -22.7072 2.00000 61 -22.6962 2.00000 62 -22.6832 2.00000 63 -22.6647 2.00000 64 -22.6421 2.00000 65 -22.5338 2.00000 66 -22.5238 2.00000 67 -22.4777 2.00000 68 -22.4759 2.00000 69 -22.4402 2.00000 70 -22.4333 2.00000 71 -22.3824 2.00000 72 -22.3759 2.00000 73 -22.3563 2.00000 74 -22.3478 2.00000 75 -22.3010 2.00000 76 -22.2915 2.00000 77 -22.2845 2.00000 78 -22.2786 2.00000 79 -22.2713 2.00000 80 -22.2633 2.00000 81 -22.2566 2.00000 82 -22.2257 2.00000 83 -22.1889 2.00000 84 -22.1860 2.00000 85 -22.1150 2.00000 86 -22.1110 2.00000 87 -22.1103 2.00000 88 -22.0904 2.00000 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-0.019111 -0.128539 7.93871 0.69227 16.70998 0.024037 -0.009992 -0.029840 3.77224 19.07463 16.70998 -0.024037 0.009992 -0.029840 2.78310 9.15926 20.42087 0.082355 0.025043 0.048852 8.92785 10.60764 20.42087 -0.082355 -0.025043 0.048852 9.07549 10.48548 8.54833 -0.048871 0.008253 -0.003804 2.63547 9.28142 8.54833 0.048871 -0.008253 -0.003804 8.41077 19.30281 8.76422 0.026404 -0.149941 -0.038643 3.30018 0.46409 8.76422 -0.026404 0.149941 -0.038643 3.05662 0.73701 20.37865 -0.034727 -0.069428 -0.017019 8.65433 19.02989 20.37865 0.034727 0.069428 -0.017019 7.37762 9.31215 16.74151 0.047554 -0.031945 -0.026163 4.33334 10.45475 16.74151 -0.047554 0.031945 -0.026163 4.35471 10.40378 12.23468 -0.005767 -0.036529 -0.020307 7.35624 9.36312 12.23468 0.005767 0.036529 -0.020307 5.11217 15.92232 9.45521 0.006537 -0.074735 -0.045604 6.59878 3.84458 9.45521 -0.006537 0.074735 -0.045604 6.65299 3.72733 19.77116 0.052233 -0.059174 0.052983 5.05796 16.03957 19.77116 -0.052233 0.059174 0.052983 4.05521 5.99864 17.53436 0.026341 0.002238 0.080055 7.65574 13.76826 17.53436 -0.026341 -0.002238 0.080055 7.83884 13.70314 11.54947 0.006003 0.020458 -0.012441 3.87211 6.06376 11.54947 -0.006003 -0.020458 -0.012441 8.48910 6.87705 6.60016 0.032566 0.006829 0.021786 3.22185 12.88985 6.60016 -0.032566 -0.006829 0.021786 9.82588 16.76626 14.29834 -0.041546 0.013946 0.045681 1.88508 3.00063 14.29834 0.041546 -0.013946 0.045681 3.95912 17.99756 6.23728 -0.013957 -0.025525 -0.036640 7.75183 1.76933 6.23728 0.013957 0.025525 -0.036640 3.19207 8.22677 14.35272 0.020437 0.027428 0.041878 8.51888 11.54013 14.35272 -0.020437 -0.027428 0.041878 4.63644 19.36916 6.55657 -0.005409 0.033010 -0.007442 7.07451 0.39773 6.55657 0.005409 -0.033010 -0.007442 3.52822 9.40712 15.32718 0.041844 0.005571 -0.015226 8.18273 10.35978 15.32718 -0.041844 -0.005571 -0.015226 7.93203 8.34181 6.25983 -0.009814 0.034423 -0.011400 3.77893 11.42509 6.25983 0.009814 -0.034423 -0.011400 9.20153 18.21740 14.49558 0.013880 0.026595 -0.112428 2.50942 1.54950 14.49558 -0.013880 -0.026595 -0.112428 8.32154 9.74357 6.83554 0.022252 -0.016134 -0.000863 3.38941 10.02333 6.83554 -0.022252 0.016134 -0.000863 9.48616 19.56769 15.27361 -0.079817 -0.053045 0.095946 2.22479 0.19920 15.27361 0.079817 0.053045 0.095946 8.73587 14.69776 8.92290 -0.020440 -0.004062 -0.028918 2.97508 5.06914 8.92290 0.020440 0.004062 -0.028918 3.25371 4.96891 20.24936 0.006897 -0.006219 0.000990 8.45724 14.79798 20.24936 -0.006897 0.006219 0.000990 7.64377 4.75709 16.89914 0.003552 0.026222 0.010520 4.06718 15.00981 16.89914 -0.003552 -0.026222 0.010520 4.35934 14.75360 12.02302 -0.095994 0.067648 0.030241 7.35161 5.01330 12.02302 0.095994 -0.067648 0.030241 7.98454 16.02492 8.50282 0.011659 0.058503 -0.053404 3.72641 3.74197 8.50282 -0.011659 -0.058503 -0.053404 4.35941 3.90513 20.71268 -0.089242 0.055423 -0.103815 7.35154 15.86176 20.71268 0.089242 -0.055423 -0.103815 6.77886 6.02018 16.48647 0.005011 0.000395 0.025104 4.93209 13.74672 16.48647 -0.005011 -0.000395 0.025104 5.17162 13.51439 12.58573 -0.042289 0.024172 -0.003048 6.53934 6.25251 12.58573 0.042289 -0.024172 -0.003048 3.44556 18.25505 12.59756 -0.005839 0.033496 -0.101734 8.26539 1.51185 12.59756 0.005839 -0.033496 -0.101734 8.74023 1.25489 16.83118 -0.016673 -0.035018 0.008736 2.97072 18.51201 16.83118 0.016673 0.035018 0.008736 2.32319 8.28390 20.49736 -0.055470 -0.085041 -0.041431 9.38777 11.48300 20.49736 0.055470 0.085041 -0.041431 9.96413 10.85968 8.73320 0.013184 -0.027652 0.063681 1.74682 8.90722 8.73320 -0.013184 0.027652 0.063681 4.00238 19.65168 13.16232 0.103377 -0.085101 0.118181 7.70857 0.11522 13.16232 -0.103377 0.085101 0.118181 7.22026 1.31939 16.46123 0.078230 0.036099 -0.025875 4.49069 18.44751 16.46123 -0.078230 -0.036099 -0.025875 3.64033 8.99182 20.89786 -0.057830 0.029498 -0.049848 8.07063 10.77508 20.89786 0.057830 -0.029498 -0.049848 8.55946 11.27794 8.27515 0.119453 -0.026987 0.045728 3.15149 8.48896 8.27515 -0.119453 0.026987 0.045728 7.52775 18.91318 8.93607 0.053146 0.030213 0.030894 4.18320 0.85372 8.93607 -0.053146 -0.030213 0.030894 3.76479 1.39949 20.35491 -0.001572 0.075920 0.000458 7.94617 18.36741 20.35491 0.001572 -0.075920 0.000458 6.50415 8.95434 17.02222 -0.002929 -0.026479 0.005906 5.20680 10.81256 17.02222 0.002929 0.026479 0.005906 5.01625 11.08685 12.44198 -0.017130 0.011696 0.149784 6.69470 8.68005 12.44198 0.017130 -0.011696 0.149784 8.85960 18.60326 8.23129 -0.100881 0.085872 0.122473 2.85135 1.16363 8.23129 0.100881 -0.085872 0.122473 2.23340 1.13272 20.80219 -0.005369 0.036644 -0.001932 9.47755 18.63418 20.80219 0.005369 -0.036644 -0.001932 7.87529 8.55975 16.35604 -0.092922 0.023916 0.051715 3.83566 11.20715 16.35604 0.092922 -0.023916 0.051715 3.93015 10.13893 13.09129 -0.017770 -0.073251 -0.036410 7.78080 9.62796 13.09129 0.017770 0.073251 -0.036410 4.83870 15.95859 8.50779 0.041689 0.005346 0.010492 6.87225 3.80830 8.50779 -0.041689 -0.005346 0.010492 6.99253 4.10578 20.59866 0.004928 -0.038530 -0.085842 4.71842 15.66111 20.59866 -0.004928 0.038530 -0.085842 3.85482 5.99860 16.57478 0.001117 0.042756 -0.063391 7.85613 13.76829 16.57478 -0.001117 -0.042756 -0.063391 7.93204 13.82439 12.53649 0.001238 0.006835 0.026233 3.77891 5.94251 12.53649 -0.001238 -0.006835 0.026233 4.90911 16.80770 9.82552 0.017336 0.060778 0.031264 6.80185 2.95920 9.82552 -0.017336 -0.060778 0.031264 7.17259 2.87214 19.62254 0.001590 0.024970 0.037972 4.53836 16.89475 19.62254 -0.001590 -0.024970 0.037972 3.98412 6.93406 17.84496 0.077192 -0.011645 -0.037451 7.72683 12.83284 17.84496 -0.077192 0.011645 -0.037451 8.23999 12.81666 11.36742 0.033574 0.008856 0.009779 3.47097 6.95023 11.36742 -0.033574 -0.008856 0.009779 8.17067 5.96846 6.36869 0.023124 -0.067509 0.004062 3.54028 13.79844 6.36869 -0.023124 0.067509 0.004062 9.30953 15.96660 14.57442 0.016990 -0.023311 -0.057629 2.40142 3.80029 14.57442 -0.016990 0.023311 -0.057629 9.46453 6.80607 6.75596 -0.009410 0.015849 0.023422 2.24642 12.96083 6.75596 0.009410 -0.015849 0.023422 10.69905 16.70269 14.77440 0.050595 -0.040532 0.018282 1.01190 3.06421 14.77440 -0.050595 0.040532 0.018282 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000000 -0.024244 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3669041750 eV energy without entropy= -1371.3669041750 energy(sigma->0) = -1371.36690417 d Force = 0.8162773E-02[ 0.332E-04, 0.163E-01] d Energy = 0.7901595E-02 0.261E-03 d Force =-0.2018786E+02[-0.202E+02,-0.202E+02] d Ewald =-0.2018782E+02-0.394E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1580500E-01 (-0.2748733E+00) number of electron 1119.9999888 magnetization augmentation part 70.0286919 magnetization free energy = -0.134952344514E+04 energy without entropy= -0.134952344514E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.5929783E-02 (-0.6474301E-02) number of electron 1119.9999888 magnetization augmentation part 70.0317133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9428 0.9428 free energy = -0.134952937493E+04 energy without entropy= -0.134952937493E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3034739E-03 (-0.1350871E-03) number of electron 1119.9999888 magnetization augmentation part 70.0302424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5082 1.0385 1.9779 free energy = -0.134952907145E+04 energy without entropy= -0.134952907145E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.6656426E-04 (-0.1164819E-03) number of electron 1119.9999888 magnetization augmentation part 70.0289273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 2.2256 0.9461 0.9461 free energy = -0.134952900489E+04 energy without entropy= -0.134952900489E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.4243047E-05 (-0.2717450E-04) number of electron 1119.9999888 magnetization augmentation part 70.0289273 magnetization free energy = -0.134952900065E+04 energy without entropy= -0.134952900065E+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 -39.5970 2 -39.5970 3 -37.9972 4 -37.9972 5 -39.3027 6 -39.3027 7 -37.6331 8 -37.6331 9 -38.0006 10 -38.0006 11 -37.0216 12 -37.0216 13 -36.7844 14 -36.7844 15 -38.6262 16 -38.6262 17 -41.8719 18 -43.9172 19 -43.6683 20 -41.8375 21 -42.3348 22 -42.3348 23 -40.9843 24 -40.9843 25 -42.2300 26 -42.2300 27 -41.0171 28 -41.0171 29 -40.7228 30 -40.7228 31 -42.7123 32 -42.7123 33 -98.1256 34 -98.1256 35 -97.3640 36 -97.3640 37 -96.2296 38 -96.2296 39 -99.0972 40 -99.0972 41 -98.4231 42 -98.4231 43 -96.0933 44 -96.0933 45 -96.8061 46 -96.8061 47 -98.1141 48 -98.1141 49 -97.2026 50 -97.2026 51 -96.3074 52 -96.3074 53 -96.5392 54 -96.5392 55 -95.7912 56 -95.7912 57 -95.9043 58 -95.9043 59 -95.6295 60 -95.6295 61 -94.1924 62 -94.1924 63 -97.2102 64 -97.2102 65 -77.9263 66 -77.9263 67 -75.8735 68 -75.8735 69 -76.3461 70 -76.3461 71 -77.8373 72 -77.8373 73 -77.7484 74 -77.7484 75 -76.8005 76 -76.8005 77 -76.0324 78 -76.0324 79 -78.5404 80 -78.5404 81 -77.6183 82 -77.6183 83 -76.8779 84 -76.8779 85 -75.8663 86 -75.8663 87 -78.6242 88 -78.6242 89 -77.6014 90 -77.6014 91 -77.1279 92 -77.1279 93 -75.4809 94 -75.4809 95 -78.9201 96 -78.9201 97 -78.3304 98 -78.3304 99 -75.4714 100 -75.4714 101 -76.5841 102 -76.5841 103 -77.6250 104 -77.6250 105 -78.0070 106 -78.0070 107 -76.0084 108 -76.0084 109 -76.4296 110 -76.4296 111 -77.8340 112 -77.8340 113 -77.7199 114 -77.7199 115 -76.9338 116 -76.9338 117 -75.9165 118 -75.9165 119 -78.6216 120 -78.6216 121 -77.7827 122 -77.7827 123 -75.5250 124 -75.5250 125 -76.1367 126 -76.1367 127 -77.4492 128 -77.4492 129 -79.6924 130 -79.6924 131 -78.3324 132 -78.3324 133 -79.4416 134 -79.4416 135 -77.6525 136 -77.6525 137 -78.7692 138 -78.7692 139 -76.9268 140 -76.9268 141 -77.4658 142 -77.4658 143 -77.8711 144 -77.8711 145 -77.3772 146 -77.3772 147 -77.8423 148 -77.8423 149 -75.9279 150 -75.9279 151 -79.3979 152 -79.3979 153 -78.7041 154 -78.7041 155 -76.9028 156 -76.9028 157 -77.7111 158 -77.7111 159 -78.2717 160 -78.2717 161 -78.6528 162 -78.6528 163 -77.2713 164 -77.2713 165 -77.2217 166 -77.2217 167 -78.0364 168 -78.0364 169 -78.9372 170 -78.9372 171 -77.6333 172 -77.6333 173 -42.7196 174 -42.7196 175 -41.8419 176 -41.8419 177 -43.2906 178 -43.2906 179 -41.4720 180 -41.4720 181 -42.1943 182 -42.1943 183 -40.5477 184 -40.5477 185 -43.0575 186 -43.0575 187 -41.0667 188 -41.0667 189 -42.3744 190 -42.3744 191 -39.2903 192 -39.2903 193 -40.7497 194 -40.7497 195 -40.9391 196 -40.9391 197 -41.9499 198 -41.9499 199 -41.0905 200 -41.0905 201 -41.0817 202 -41.0817 203 -41.1495 204 -41.1495 205 -40.8801 206 -40.8801 207 -41.1073 208 -41.1073 209 -39.2463 210 -39.2463 211 -42.9200 212 -42.9200 213 -40.6795 214 -40.6795 215 -41.4086 216 -41.4086 217 -39.3019 218 -39.3019 219 -42.9173 220 -42.9173 221 -42.3953 222 -42.3953 223 -40.9783 224 -40.9783 225 -41.1660 226 -41.1660 227 -42.0407 228 -42.0407 229 -42.1814 230 -42.1814 231 -39.8075 232 -39.8075 233 -41.3371 234 -41.3371 235 -41.4355 236 -41.4355 237 -42.1948 238 -42.1948 239 -41.4299 240 -41.4299 241 -40.9238 242 -40.9238 243 -41.3116 244 -41.3116 245 -42.0624 246 -42.0624 247 -39.9605 248 -39.9605 249 -40.4595 250 -40.4595 251 -41.4528 252 -41.4528 253 -42.4087 254 -42.4087 255 -41.1849 256 -41.1849 257 -42.4228 258 -42.4228 259 -40.8968 260 -40.8968 E-fermi : -1.4971 XC(G=0): -5.0714 alpha+bet : -4.2727 Fermi energy: -1.4970728937 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3157 2.00000 2 -32.3157 2.00000 3 -32.0343 2.00000 4 -32.0343 2.00000 5 -31.3498 2.00000 6 -31.3498 2.00000 7 -30.7337 2.00000 8 -30.7337 2.00000 9 -30.7155 2.00000 10 -30.7155 2.00000 11 -30.3640 2.00000 12 -30.3640 2.00000 13 -29.7525 2.00000 14 -29.7525 2.00000 15 -29.5125 2.00000 16 -29.5125 2.00000 17 -27.5627 2.00000 18 -27.5112 2.00000 19 -26.8295 2.00000 20 -26.7843 2.00000 21 -26.5385 2.00000 22 -26.5167 2.00000 23 -26.4831 2.00000 24 -26.4448 2.00000 25 -25.8032 2.00000 26 -25.7304 2.00000 27 -25.1979 2.00000 28 -25.1229 2.00000 29 -24.5716 2.00000 30 -24.5171 2.00000 31 -24.4943 2.00000 32 -24.4507 2.00000 33 -24.2554 2.00000 34 -24.2340 2.00000 35 -24.2181 2.00000 36 -24.1816 2.00000 37 -24.0174 2.00000 38 -23.9784 2.00000 39 -23.4708 2.00000 40 -23.4477 2.00000 41 -23.4425 2.00000 42 -23.4316 2.00000 43 -23.4192 2.00000 44 -23.3841 2.00000 45 -23.3792 2.00000 46 -23.3458 2.00000 47 -23.3313 2.00000 48 -23.3067 2.00000 49 -23.2855 2.00000 50 -23.2779 2.00000 51 -23.2197 2.00000 52 -23.1984 2.00000 53 -23.0582 2.00000 54 -23.0258 2.00000 55 -22.7969 2.00000 56 -22.7684 2.00000 57 -22.7578 2.00000 58 -22.7440 2.00000 59 -22.7030 2.00000 60 -22.6970 2.00000 61 -22.6907 2.00000 62 -22.6800 2.00000 63 -22.6498 2.00000 64 -22.6279 2.00000 65 -22.5250 2.00000 66 -22.5155 2.00000 67 -22.4710 2.00000 68 -22.4690 2.00000 69 -22.4367 2.00000 70 -22.4294 2.00000 71 -22.3875 2.00000 72 -22.3657 2.00000 73 -22.3633 2.00000 74 -22.3346 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-0.038315 0.040668 -0.027572 4.35614 10.40059 12.23584 -0.006808 -0.053389 -0.026344 7.35482 9.36630 12.23584 0.006808 0.053389 -0.026344 5.11292 15.92275 9.45465 0.018575 -0.081169 -0.026402 6.59803 3.84415 9.45465 -0.018575 0.081169 -0.026402 6.65269 3.72625 19.77186 0.046497 -0.062363 0.030224 5.05827 16.04065 19.77186 -0.046497 0.062363 0.030224 4.05752 5.99954 17.53423 0.024026 0.008195 0.071820 7.65344 13.76735 17.53423 -0.024026 -0.008195 0.071820 7.83917 13.70299 11.55048 -0.005541 0.026455 -0.027466 3.87178 6.06391 11.55048 0.005541 -0.026455 -0.027466 8.48854 6.87549 6.60104 0.022083 0.005508 0.017703 3.22242 12.89141 6.60104 -0.022083 -0.005508 0.017703 9.82511 16.76632 14.29761 -0.039600 0.013638 0.039793 1.88584 3.00058 14.29761 0.039600 -0.013638 0.039793 3.96040 17.99779 6.23793 -0.025043 -0.018960 -0.037872 7.75055 1.76910 6.23793 0.025043 0.018960 -0.037872 3.19226 8.22786 14.35268 0.022939 0.019903 0.041814 8.51869 11.53904 14.35268 -0.022939 -0.019903 0.041814 4.63650 19.36946 6.55606 -0.014048 0.038449 -0.008726 7.07445 0.39744 6.55606 0.014048 -0.038449 -0.008726 3.53246 9.40968 15.32342 0.042462 0.008004 -0.003741 8.17850 10.35721 15.32342 -0.042462 -0.008004 -0.003741 7.93269 8.34092 6.26123 -0.018360 0.040135 -0.014609 3.77826 11.42598 6.26123 0.018360 -0.040135 -0.014609 9.20208 18.21833 14.49446 0.018615 0.018058 -0.109703 2.50887 1.54856 14.49446 -0.018615 -0.018058 -0.109703 8.32136 9.74281 6.83591 0.022460 -0.010000 0.001515 3.38960 10.02409 6.83591 -0.022460 0.010000 0.001515 9.48707 19.56815 15.27374 -0.071578 -0.052741 0.099636 2.22388 0.19875 15.27374 0.071578 0.052741 0.099636 8.73573 14.69718 8.92234 -0.023689 -0.002888 -0.023534 2.97522 5.06971 8.92234 0.023689 0.002888 -0.023534 3.25412 4.96760 20.24925 0.004012 -0.000800 0.002912 8.45683 14.79930 20.24925 -0.004012 0.000800 0.002912 7.64590 4.75527 16.89911 0.001277 0.027779 0.010757 4.06505 15.01163 16.89911 -0.001277 -0.027779 0.010757 4.35957 14.75321 12.02211 -0.108606 0.082846 0.033629 7.35138 5.01369 12.02211 0.108606 -0.082846 0.033629 7.98512 16.02456 8.50275 0.010916 0.048758 -0.038011 3.72584 3.74234 8.50275 -0.010916 -0.048758 -0.038011 4.36160 3.90745 20.71322 -0.073739 0.041759 -0.076023 7.34935 15.85945 20.71322 0.073739 -0.041759 -0.076023 6.78023 6.01850 16.48779 0.004790 0.003374 0.017690 4.93073 13.74839 16.48779 -0.004790 -0.003374 0.017690 5.17039 13.51458 12.58648 -0.042492 0.031691 -0.021105 6.54056 6.25232 12.58648 0.042492 -0.031691 -0.021105 3.44400 18.25872 12.59837 -0.008472 0.018903 -0.106769 8.26696 1.50817 12.59837 0.008472 -0.018903 -0.106769 8.74224 1.25363 16.83425 -0.015518 -0.042180 0.004732 2.96871 18.51326 16.83425 0.015518 0.042180 0.004732 2.32215 8.28287 20.49517 -0.038155 -0.080298 -0.031301 9.38881 11.48403 20.49517 0.038155 0.080298 -0.031301 9.96629 10.85663 8.73645 0.007912 -0.039335 0.063002 1.74466 8.91026 8.73645 -0.007912 0.039335 0.063002 4.00744 19.65130 13.16337 0.095395 -0.079254 0.104903 7.70351 0.11560 13.16337 -0.095395 0.079254 0.104903 7.22358 1.32102 16.46162 0.078807 0.030051 -0.024073 4.48737 18.44588 16.46162 -0.078807 -0.030051 -0.024073 3.64077 8.99227 20.89716 -0.058651 0.011465 -0.042614 8.07019 10.77462 20.89716 0.058651 -0.011465 -0.042614 8.56556 11.28076 8.27672 0.110488 -0.031630 0.043363 3.14539 8.48614 8.27672 -0.110488 0.031630 0.043363 7.52720 18.91315 8.93989 0.059218 0.036937 0.031689 4.18376 0.85375 8.93989 -0.059218 -0.036937 0.031689 3.76288 1.40269 20.35504 -0.000421 0.070321 -0.002680 7.94807 18.36420 20.35504 0.000421 -0.070321 -0.002680 6.50185 8.95376 17.02414 0.008688 -0.018007 0.000852 5.20910 10.81314 17.02414 -0.008688 0.018007 0.000852 5.01338 11.08739 12.44520 -0.025678 0.004519 0.151874 6.69758 8.67950 12.44520 0.025678 -0.004519 0.151874 8.85685 18.60252 8.23310 -0.087773 0.076500 0.111129 2.85411 1.16438 8.23310 0.087773 -0.076500 0.111129 2.23296 1.13384 20.80177 -0.019323 0.037406 0.004021 9.47799 18.63306 20.80177 0.019323 -0.037406 0.004021 7.87142 8.55832 16.35664 -0.086198 0.022169 0.047553 3.83953 11.20858 16.35664 0.086198 -0.022169 0.047553 3.93397 10.12770 13.09159 -0.016402 -0.059557 -0.037547 7.77698 9.63919 13.09159 0.016402 0.059557 -0.037547 4.84140 15.95926 8.50722 0.032069 0.008781 -0.007160 6.86955 3.80764 8.50722 -0.032069 -0.008781 -0.007160 6.99464 4.10495 20.59747 0.015686 -0.023460 -0.056863 4.71631 15.66194 20.59747 -0.015686 0.023460 -0.056863 3.85574 6.00068 16.57480 0.002927 0.032045 -0.060967 7.85521 13.76622 16.57480 -0.002927 -0.032045 -0.060967 7.93243 13.82373 12.53711 0.000691 0.011892 0.040931 3.77852 5.94317 12.53711 -0.000691 -0.011892 0.040931 4.91213 16.80857 9.82510 0.014855 0.063939 0.031171 6.79882 2.95833 9.82510 -0.014855 -0.063939 0.031171 7.17192 2.87101 19.62330 0.001349 0.022433 0.031478 4.53903 16.89589 19.62330 -0.001349 -0.022433 0.031478 3.98971 6.93573 17.84355 0.077491 -0.012290 -0.026701 7.72125 12.83117 17.84355 -0.077491 0.012290 -0.026701 8.24010 12.81690 11.36814 0.038109 -0.000854 0.005588 3.47085 6.95000 11.36814 -0.038109 0.000854 0.005588 8.16934 5.96693 6.36884 0.029268 -0.054549 0.008278 3.54162 13.79997 6.36884 -0.029268 0.054549 0.008278 9.30909 15.96578 14.57177 0.018224 -0.022151 -0.053764 2.40186 3.80111 14.57177 -0.018224 0.022151 -0.053764 9.46376 6.80413 6.75666 -0.000727 0.014932 0.022499 2.24719 12.96277 6.75666 0.000727 -0.014932 0.022499 10.69858 16.70219 14.77296 0.048240 -0.041387 0.018728 1.01237 3.06471 14.77296 -0.048240 0.041387 0.018728 ----------------------------------------------------------------------------------- total drift: -0.000003 0.000000 -0.036513 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.3870267692 eV energy without entropy= -1371.3870267692 energy(sigma->0) = -1371.38702677 d Force = 0.2025463E-01[ 0.180E-01, 0.225E-01] d Energy = 0.2012259E-01 0.132E-03 d Force =-0.1912477E+02[-0.191E+02,-0.191E+02] d Ewald =-0.1912477E+02 0.130E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020123 1 .order -0.020255 -0.022498 -0.018011 (g-gl).g = 0.150E+00 g.g = 0.136E+00 gl.gl = 0.106E+00 g(Force) = 0.136E+00 g(Stress)= 0.000E+00 ortho = 0.113E-03 gamma = 1.42212 trial = 0.16583 opt step = 0.66331 (harmonic = 0.83146) maximal distance =0.04492010 next E = -1371.423307 (d E = -0.05640) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1243816E-01 (-0.2472644E+01) number of electron 1119.9999929 magnetization augmentation part 70.0150957 magnetization free energy = -0.134951656673E+04 energy without entropy= -0.134951656673E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5307356E-01 (-0.5812368E-01) number of electron 1119.9999929 magnetization augmentation part 70.0251056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9288 0.9288 free energy = -0.134956964029E+04 energy without entropy= -0.134956964029E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2761211E-02 (-0.1227432E-02) number of electron 1119.9999929 magnetization augmentation part 70.0187326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 1.0422 1.9557 free energy = -0.134956687908E+04 energy without entropy= -0.134956687908E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.7563717E-03 (-0.1081404E-02) number of electron 1119.9999929 magnetization augmentation part 70.0139474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3639 2.2171 0.9374 0.9374 free energy = -0.134956612271E+04 energy without entropy= -0.134956612271E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.6558189E-04 (-0.2383207E-03) number of electron 1119.9999929 magnetization augmentation part 70.0151611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3604 2.5438 1.0427 1.0427 0.8125 free energy = -0.134956605713E+04 energy without entropy= -0.134956605713E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1738548E-04 (-0.6748057E-04) number of electron 1119.9999929 magnetization augmentation part 70.0151611 magnetization free energy = -0.134956603974E+04 energy without entropy= -0.134956603974E+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 -39.5909 2 -39.5909 3 -37.9914 4 -37.9914 5 -39.2874 6 -39.2874 7 -37.6290 8 -37.6290 9 -37.9809 10 -37.9809 11 -37.0381 12 -37.0381 13 -36.8055 14 -36.8055 15 -38.6042 16 -38.6042 17 -41.8744 18 -43.8846 19 -43.6340 20 -41.8640 21 -42.3319 22 -42.3319 23 -40.9975 24 -40.9975 25 -42.1929 26 -42.1929 27 -41.0459 28 -41.0459 29 -40.7432 30 -40.7432 31 -42.6856 32 -42.6856 33 -98.1091 34 -98.1091 35 -97.3791 36 -97.3791 37 -96.2725 38 -96.2725 39 -99.0749 40 -99.0749 41 -98.4029 42 -98.4029 43 -96.1110 44 -96.1110 45 -96.8229 46 -96.8229 47 -98.1116 48 -98.1116 49 -97.1962 50 -97.1962 51 -96.3033 52 -96.3033 53 -96.5451 54 -96.5451 55 -95.8000 56 -95.8000 57 -95.8705 58 -95.8705 59 -95.6309 60 -95.6309 61 -94.1993 62 -94.1993 63 -97.2084 64 -97.2084 65 -77.9048 66 -77.9048 67 -75.9024 68 -75.9024 69 -76.3383 70 -76.3383 71 -77.8342 72 -77.8342 73 -77.7380 74 -77.7380 75 -76.8150 76 -76.8150 77 -76.0681 78 -76.0681 79 -78.5094 80 -78.5094 81 -77.5852 82 -77.5852 83 -76.9006 84 -76.9006 85 -75.9340 86 -75.9340 87 -78.5869 88 -78.5869 89 -77.5883 90 -77.5883 91 -77.1352 92 -77.1352 93 -75.4798 94 -75.4798 95 -78.8999 96 -78.8999 97 -78.3120 98 -78.3120 99 -75.4833 100 -75.4833 101 -76.6065 102 -76.6065 103 -77.6372 104 -77.6372 105 -77.9765 106 -77.9765 107 -76.0474 108 -76.0474 109 -76.4263 110 -76.4263 111 -77.8298 112 -77.8298 113 -77.7039 114 -77.7039 115 -76.9388 116 -76.9388 117 -75.9640 118 -75.9640 119 -78.6072 120 -78.6072 121 -77.7597 122 -77.7597 123 -75.5297 124 -75.5297 125 -76.1801 126 -76.1801 127 -77.4331 128 -77.4331 129 -79.6887 130 -79.6887 131 -78.3731 132 -78.3731 133 -79.4238 134 -79.4238 135 -77.6574 136 -77.6574 137 -78.7658 138 -78.7658 139 -76.9542 140 -76.9542 141 -77.4781 142 -77.4781 143 -77.8525 144 -77.8525 145 -77.3420 146 -77.3420 147 -77.8441 148 -77.8441 149 -75.9121 150 -75.9121 151 -79.3911 152 -79.3911 153 -78.6991 154 -78.6991 155 -76.9307 156 -76.9307 157 -77.7377 158 -77.7377 159 -78.2201 160 -78.2201 161 -78.6359 162 -78.6359 163 -77.2878 164 -77.2878 165 -77.2249 166 -77.2249 167 -78.0269 168 -78.0269 169 -78.9250 170 -78.9250 171 -77.6186 172 -77.6186 173 -42.7059 174 -42.7059 175 -41.8721 176 -41.8721 177 -43.2849 178 -43.2849 179 -41.5161 180 -41.5161 181 -42.1695 182 -42.1695 183 -40.5544 184 -40.5544 185 -43.0466 186 -43.0466 187 -41.0724 188 -41.0724 189 -42.3685 190 -42.3685 191 -39.3279 192 -39.3279 193 -40.7486 194 -40.7486 195 -40.9414 196 -40.9414 197 -41.9254 198 -41.9254 199 -41.1370 200 -41.1370 201 -41.1112 202 -41.1112 203 -41.1119 204 -41.1119 205 -40.8644 206 -40.8644 207 -41.1031 208 -41.1031 209 -39.2294 210 -39.2294 211 -42.9070 212 -42.9070 213 -40.6229 214 -40.6229 215 -41.4087 216 -41.4087 217 -39.2935 218 -39.2935 219 -42.9038 220 -42.9038 221 -42.3833 222 -42.3833 223 -40.9990 224 -40.9990 225 -41.1749 226 -41.1749 227 -41.9911 228 -41.9911 229 -42.1866 230 -42.1866 231 -39.8407 232 -39.8407 233 -41.3693 234 -41.3693 235 -41.3741 236 -41.3741 237 -42.1969 238 -42.1969 239 -41.4687 240 -41.4687 241 -40.9208 242 -40.9208 243 -41.3144 244 -41.3144 245 -42.0403 246 -42.0403 247 -39.9840 248 -39.9840 249 -40.4556 250 -40.4556 251 -41.4597 252 -41.4597 253 -42.3840 254 -42.3840 255 -41.1715 256 -41.1715 257 -42.4192 258 -42.4192 259 -40.8873 260 -40.8873 E-fermi : -1.5113 XC(G=0): -5.0716 alpha+bet : -4.2727 Fermi energy: -1.5112734105 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3095 2.00000 2 -32.3095 2.00000 3 -32.0195 2.00000 4 -32.0195 2.00000 5 -31.3282 2.00000 6 -31.3282 2.00000 7 -30.7141 2.00000 8 -30.7141 2.00000 9 -30.7098 2.00000 10 -30.7098 2.00000 11 -30.3603 2.00000 12 -30.3603 2.00000 13 -29.7685 2.00000 14 -29.7685 2.00000 15 -29.5338 2.00000 16 -29.5338 2.00000 17 -27.5229 2.00000 18 -27.4718 2.00000 19 -26.7901 2.00000 20 -26.7445 2.00000 21 -26.5120 2.00000 22 -26.5082 2.00000 23 -26.4532 2.00000 24 -26.4401 2.00000 25 -25.8010 2.00000 26 -25.7281 2.00000 27 -25.1954 2.00000 28 -25.1207 2.00000 29 -24.5758 2.00000 30 -24.5332 2.00000 31 -24.5217 2.00000 32 -24.4894 2.00000 33 -24.2499 2.00000 34 -24.2281 2.00000 35 -24.2034 2.00000 36 -24.1652 2.00000 37 -24.0073 2.00000 38 -23.9671 2.00000 39 -23.4540 2.00000 40 -23.4428 2.00000 41 -23.4269 2.00000 42 -23.4170 2.00000 43 -23.4046 2.00000 44 -23.3664 2.00000 45 -23.3482 2.00000 46 -23.3349 2.00000 47 -23.3019 2.00000 48 -23.2790 2.00000 49 -23.2638 2.00000 50 -23.2514 2.00000 51 -23.2023 2.00000 52 -23.1806 2.00000 53 -23.0725 2.00000 54 -23.0457 2.00000 55 -22.7671 2.00000 56 -22.7621 2.00000 57 -22.7549 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-0.045680 3.30239 0.46492 8.77315 0.065270 0.149434 -0.045680 3.05439 0.74350 20.37713 0.022358 -0.045782 -0.010453 8.65656 19.02340 20.37713 -0.022358 0.045782 -0.010453 7.36872 9.31001 16.74424 -0.012526 -0.056526 -0.031166 4.34223 10.45689 16.74424 0.012526 0.056526 -0.031166 4.36040 10.39102 12.23931 -0.033196 -0.064869 -0.037031 7.35056 9.37587 12.23931 0.033196 0.064869 -0.037031 5.11516 15.92403 9.45296 0.052534 -0.100694 0.045049 6.59579 3.84287 9.45296 -0.052534 0.100694 0.045049 6.65176 3.72302 19.77397 0.009079 -0.095385 -0.028278 5.05919 16.04388 19.77397 -0.009079 0.095385 -0.028278 4.06444 6.00225 17.53384 -0.003266 0.022052 0.030719 7.64651 13.76464 17.53384 0.003266 -0.022052 0.030719 7.84014 13.70253 11.55354 -0.039068 0.051944 -0.081628 3.87081 6.06437 11.55354 0.039068 -0.051944 -0.081628 8.48684 6.87080 6.60369 -0.023262 -0.010023 0.002640 3.22411 12.89610 6.60369 0.023262 0.010023 0.002640 9.82283 16.76650 14.29542 -0.035954 0.014622 0.020197 1.88813 3.00040 14.29542 0.035954 -0.014622 0.020197 3.96425 17.99848 6.23987 -0.058608 0.002152 -0.040853 7.74670 1.76842 6.23987 0.058608 -0.002152 -0.040853 3.19285 8.23115 14.35255 0.029654 0.002206 0.043609 8.51810 11.53575 14.35255 -0.029654 -0.002206 0.043609 4.63669 19.37035 6.55454 -0.041519 0.053979 -0.012536 7.07426 0.39655 6.55454 0.041519 -0.053979 -0.012536 3.54516 9.41739 15.31212 0.044346 0.015689 0.031707 8.16579 10.34951 15.31212 -0.044346 -0.015689 0.031707 7.93469 8.33825 6.26542 -0.044181 0.057143 -0.024086 3.77626 11.42865 6.26542 0.044181 -0.057143 -0.024086 9.20372 18.22113 14.49109 0.032097 -0.006778 -0.101188 2.50723 1.54577 14.49109 -0.032097 0.006778 -0.101188 8.32080 9.74052 6.83701 0.024190 0.008726 0.010122 3.39016 10.02638 6.83701 -0.024190 -0.008726 0.010122 9.48979 19.56953 15.27414 -0.047736 -0.052634 0.110185 2.22117 0.19737 15.27414 0.047736 0.052634 0.110185 8.73530 14.69546 8.92068 -0.034027 0.001344 -0.006366 2.97565 5.07143 8.92068 0.034027 -0.001344 -0.006366 3.25537 4.96366 20.24892 -0.007532 0.018901 0.010863 8.45558 14.80324 20.24892 0.007532 -0.018901 0.010863 7.65229 4.74981 16.89901 -0.005885 0.032573 0.011276 4.05866 15.01709 16.89901 0.005885 -0.032573 0.011276 4.36025 14.75202 12.01940 -0.147019 0.129075 0.044111 7.35070 5.01487 12.01940 0.147019 -0.129075 0.044111 7.98683 16.02345 8.50253 0.009638 0.018722 0.009003 3.72412 3.74344 8.50253 -0.009638 -0.018722 0.009003 4.36818 3.91440 20.71484 -0.026424 0.002501 0.008519 7.34277 15.85249 20.71484 0.026424 -0.002501 0.008519 6.78433 6.01348 16.49175 0.004726 0.013892 -0.003963 4.92662 13.75342 16.49175 -0.004726 -0.013892 -0.003963 5.16672 13.51517 12.58872 -0.043333 0.053491 -0.074522 6.54424 6.25173 12.58872 0.043333 -0.053491 -0.074522 3.43931 18.26975 12.60080 -0.015856 -0.019859 -0.122305 8.27165 1.49715 12.60080 0.015856 0.019859 -0.122305 8.74826 1.24987 16.84346 -0.013889 -0.064986 -0.006620 2.96269 18.51703 16.84346 0.013889 0.064986 -0.006620 2.31903 8.27980 20.48859 0.015585 -0.061200 -0.000615 9.39193 11.48710 20.48859 -0.015585 0.061200 -0.000615 9.97279 10.84750 8.74618 -0.010885 -0.074157 0.060652 1.73816 8.91940 8.74618 0.010885 0.074157 0.060652 4.02262 19.65014 13.16650 0.069737 -0.063235 0.064013 7.68833 0.11676 13.16650 -0.069737 0.063235 0.064013 7.23355 1.32590 16.46278 0.082053 0.010220 -0.017887 4.47740 18.44100 16.46278 -0.082053 -0.010220 -0.017887 3.64209 8.99363 20.89504 -0.061672 -0.041576 -0.020832 8.06886 10.77327 20.89504 0.061672 0.041576 -0.020832 8.58385 11.28922 8.28142 0.087921 -0.051700 0.039727 3.12710 8.47768 8.28142 -0.087921 0.051700 0.039727 7.52553 18.91304 8.95133 0.076745 0.056544 0.034446 4.18542 0.85385 8.95133 -0.076745 -0.056544 0.034446 3.75717 1.41231 20.35542 0.003721 0.054810 -0.011288 7.95378 18.35459 20.35542 -0.003721 -0.054810 -0.011288 6.49497 8.95201 17.02990 0.038472 0.008325 -0.010813 5.21598 10.81489 17.02990 -0.038472 -0.008325 -0.010813 5.00474 11.08904 12.45488 -0.057512 -0.026149 0.157206 6.70621 8.67786 12.45488 0.057512 0.026149 0.157206 8.84858 18.60027 8.23853 -0.048286 0.047652 0.077052 2.86237 1.16663 8.23853 0.048286 -0.047652 0.077052 2.23165 1.13719 20.80050 -0.062755 0.040321 0.023154 9.47930 18.62970 20.80050 0.062755 -0.040321 0.023154 7.85981 8.55404 16.35845 -0.066116 0.017098 0.036485 3.85114 11.21285 16.35845 0.066116 -0.017098 0.036485 3.94545 10.09401 13.09248 -0.005412 -0.008051 -0.054524 7.76550 9.67288 13.09248 0.005412 0.008051 -0.054524 4.84950 15.96126 8.50553 0.003847 0.018286 -0.060206 6.86145 3.80564 8.50553 -0.003847 -0.018286 -0.060206 7.00099 4.10246 20.59390 0.048143 0.023267 0.029779 4.70997 15.66444 20.59390 -0.048143 -0.023267 0.029779 3.85851 6.00691 16.57488 0.008208 0.000965 -0.051491 7.85244 13.75999 16.57488 -0.008208 -0.000965 -0.051491 7.93362 13.82174 12.53898 -0.000488 0.026773 0.086160 3.77733 5.94516 12.53898 0.000488 -0.026773 0.086160 4.92122 16.81116 9.82385 0.006922 0.072947 0.030130 6.78973 2.95574 9.82385 -0.006922 -0.072947 0.030130 7.16991 2.86761 19.62557 -0.000257 0.016253 0.013319 4.54104 16.89929 19.62557 0.000257 -0.016253 0.013319 4.00645 6.94075 17.83930 0.080065 -0.012036 0.005807 7.70450 12.82615 17.83930 -0.080065 0.012036 0.005807 8.24045 12.81760 11.37027 0.052322 -0.030956 -0.006773 3.47050 6.94930 11.37027 -0.052322 0.030956 -0.006773 8.16534 5.96235 6.36931 0.047626 -0.015756 0.021372 3.54561 13.80455 6.36931 -0.047626 0.015756 0.021372 9.30778 15.96332 14.56381 0.022645 -0.018023 -0.042161 2.40318 3.80358 14.56381 -0.022645 0.018023 -0.042161 9.46145 6.79833 6.75877 0.024558 0.012405 0.020230 2.24951 12.96857 6.75877 -0.024558 -0.012405 0.020230 10.69720 16.70068 14.76865 0.041070 -0.043884 0.020437 1.01376 3.06622 14.76865 -0.041070 0.043884 0.020437 ----------------------------------------------------------------------------------- total drift: -0.000003 0.000001 -0.198008 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4201380912 eV energy without entropy= -1371.4201380912 energy(sigma->0) = -1371.42013809 d Force = 0.3279565E-01[ 0.116E-01, 0.540E-01] d Energy = 0.3311132E-01-0.316E-03 d Force =-0.5720106E+02[-0.571E+02,-0.573E+02] d Ewald =-0.5720106E+02-0.530E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.2413736E-01 (-0.3738007E+00) number of electron 1119.9999932 magnetization augmentation part 70.0303941 magnetization free energy = -0.134959019449E+04 energy without entropy= -0.134959019449E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.8331078E-02 (-0.9852199E-02) number of electron 1119.9999931 magnetization augmentation part 70.0235740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0054 1.0054 free energy = -0.134959852557E+04 energy without entropy= -0.134959852557E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.8374610E-03 (-0.2957398E-03) number of electron 1119.9999931 magnetization augmentation part 70.0273136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5410 1.0304 2.0515 free energy = -0.134959768810E+04 energy without entropy= -0.134959768810E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1684391E-03 (-0.2182820E-03) number of electron 1119.9999931 magnetization augmentation part 70.0302410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 2.2812 0.9705 0.9705 free energy = -0.134959751967E+04 energy without entropy= -0.134959751967E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1556009E-04 (-0.5193339E-04) number of electron 1119.9999931 magnetization augmentation part 70.0302410 magnetization free energy = -0.134959750411E+04 energy without entropy= -0.134959750411E+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 -39.5852 2 -39.5852 3 -37.9917 4 -37.9917 5 -39.2749 6 -39.2749 7 -37.6259 8 -37.6259 9 -37.9758 10 -37.9758 11 -37.0458 12 -37.0458 13 -36.8124 14 -36.8124 15 -38.5937 16 -38.5937 17 -41.8678 18 -43.8745 19 -43.6052 20 -41.8700 21 -42.3240 22 -42.3240 23 -41.0161 24 -41.0161 25 -42.1876 26 -42.1876 27 -41.0599 28 -41.0599 29 -40.7515 30 -40.7515 31 -42.6749 32 -42.6749 33 -98.0991 34 -98.0991 35 -97.3743 36 -97.3743 37 -96.2693 38 -96.2693 39 -99.0521 40 -99.0521 41 -98.3839 42 -98.3839 43 -96.1376 44 -96.1376 45 -96.8194 46 -96.8194 47 -98.1064 48 -98.1064 49 -97.1913 50 -97.1913 51 -96.3061 52 -96.3061 53 -96.5409 54 -96.5409 55 -95.7989 56 -95.7989 57 -95.8727 58 -95.8727 59 -95.6331 60 -95.6331 61 -94.2125 62 -94.2125 63 -97.2019 64 -97.2019 65 -77.8938 66 -77.8938 67 -75.9286 68 -75.9286 69 -76.3489 70 -76.3489 71 -77.8312 72 -77.8312 73 -77.7370 74 -77.7370 75 -76.8219 76 -76.8219 77 -76.0770 78 -76.0770 79 -78.4834 80 -78.4834 81 -77.5721 82 -77.5721 83 -76.8947 84 -76.8947 85 -75.9074 86 -75.9074 87 -78.5597 88 -78.5597 89 -77.5747 90 -77.5747 91 -77.1233 92 -77.1233 93 -75.4913 94 -75.4913 95 -78.8839 96 -78.8839 97 -78.2781 98 -78.2781 99 -75.5127 100 -75.5127 101 -76.6040 102 -76.6040 103 -77.6304 104 -77.6304 105 -77.9701 106 -77.9701 107 -76.0748 108 -76.0748 109 -76.4205 110 -76.4205 111 -77.8333 112 -77.8333 113 -77.6997 114 -77.6997 115 -76.9452 116 -76.9452 117 -75.9928 118 -75.9928 119 -78.5948 120 -78.5948 121 -77.7504 122 -77.7504 123 -75.5340 124 -75.5340 125 -76.1774 126 -76.1774 127 -77.4256 128 -77.4256 129 -79.6811 130 -79.6811 131 -78.3785 132 -78.3785 133 -79.4193 134 -79.4193 135 -77.6541 136 -77.6541 137 -78.7604 138 -78.7604 139 -76.9714 140 -76.9714 141 -77.4899 142 -77.4899 143 -77.8352 144 -77.8352 145 -77.3300 146 -77.3300 147 -77.8516 148 -77.8516 149 -75.9198 150 -75.9198 151 -79.3893 152 -79.3893 153 -78.7019 154 -78.7019 155 -76.9441 156 -76.9441 157 -77.7513 158 -77.7513 159 -78.1997 160 -78.1997 161 -78.6270 162 -78.6270 163 -77.3019 164 -77.3019 165 -77.2347 166 -77.2347 167 -78.0155 168 -78.0155 169 -78.9100 170 -78.9100 171 -77.6178 172 -77.6178 173 -42.6973 174 -42.6973 175 -41.8788 176 -41.8788 177 -43.2855 178 -43.2855 179 -41.5153 180 -41.5153 181 -42.1786 182 -42.1786 183 -40.5416 184 -40.5416 185 -43.0386 186 -43.0386 187 -41.0673 188 -41.0673 189 -42.3697 190 -42.3697 191 -39.3366 192 -39.3366 193 -40.7690 194 -40.7690 195 -40.8812 196 -40.8812 197 -41.9113 198 -41.9113 199 -41.1678 200 -41.1678 201 -41.1209 202 -41.1209 203 -41.1189 204 -41.1189 205 -40.8496 206 -40.8496 207 -41.1220 208 -41.1220 209 -39.2116 210 -39.2116 211 -42.9177 212 -42.9177 213 -40.5970 214 -40.5970 215 -41.4200 216 -41.4200 217 -39.3110 218 -39.3110 219 -42.9201 220 -42.9201 221 -42.4127 222 -42.4127 223 -41.0003 224 -41.0003 225 -41.1919 226 -41.1919 227 -41.9600 228 -41.9600 229 -42.2159 230 -42.2159 231 -39.8426 232 -39.8426 233 -41.3984 234 -41.3984 235 -41.3568 236 -41.3568 237 -42.1768 238 -42.1768 239 -41.4707 240 -41.4707 241 -40.9141 242 -40.9141 243 -41.2876 244 -41.2876 245 -42.0090 246 -42.0090 247 -40.0142 248 -40.0142 249 -40.4688 250 -40.4688 251 -41.4411 252 -41.4411 253 -42.3714 254 -42.3714 255 -41.1730 256 -41.1730 257 -42.4019 258 -42.4019 259 -40.8760 260 -40.8760 E-fermi : -1.5011 XC(G=0): -5.0725 alpha+bet : -4.2727 Fermi energy: -1.5011379582 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3037 2.00000 2 -32.3037 2.00000 3 -32.0072 2.00000 4 -32.0072 2.00000 5 -31.3178 2.00000 6 -31.3178 2.00000 7 -30.7100 2.00000 8 -30.7100 2.00000 9 -30.7088 2.00000 10 -30.7088 2.00000 11 -30.3574 2.00000 12 -30.3574 2.00000 13 -29.7761 2.00000 14 -29.7761 2.00000 15 -29.5410 2.00000 16 -29.5410 2.00000 17 -27.5124 2.00000 18 -27.4618 2.00000 19 -26.7909 2.00000 20 -26.7455 2.00000 21 -26.5154 2.00000 22 -26.5098 2.00000 23 -26.4549 2.00000 24 -26.4437 2.00000 25 -25.8121 2.00000 26 -25.7400 2.00000 27 -25.2094 2.00000 28 -25.1348 2.00000 29 -24.6111 2.00000 30 -24.5581 2.00000 31 -24.5364 2.00000 32 -24.4918 2.00000 33 -24.2443 2.00000 34 -24.2225 2.00000 35 -24.2068 2.00000 36 -24.1674 2.00000 37 -24.0121 2.00000 38 -23.9719 2.00000 39 -23.4741 2.00000 40 -23.4359 2.00000 41 -23.4174 2.00000 42 -23.4028 2.00000 43 -23.3913 2.00000 44 -23.3591 2.00000 45 -23.3557 2.00000 46 -23.3281 2.00000 47 -23.2852 2.00000 48 -23.2620 2.00000 49 -23.2468 2.00000 50 -23.2285 2.00000 51 -23.1935 2.00000 52 -23.1730 2.00000 53 -23.0724 2.00000 54 -23.0468 2.00000 55 -22.7501 2.00000 56 -22.7452 2.00000 57 -22.7367 2.00000 58 -22.7036 2.00000 59 -22.6919 2.00000 60 -22.6909 2.00000 61 -22.6579 2.00000 62 -22.6557 2.00000 63 -22.6143 2.00000 64 -22.5913 2.00000 65 -22.4860 2.00000 66 -22.4712 2.00000 67 -22.4353 2.00000 68 -22.4308 2.00000 69 -22.4278 2.00000 70 -22.4266 2.00000 71 -22.4245 2.00000 72 -22.3782 2.00000 73 -22.3465 2.00000 74 -22.3354 2.00000 75 -22.2889 2.00000 76 -22.2873 2.00000 77 -22.2774 2.00000 78 -22.2614 2.00000 79 -22.2600 2.00000 80 -22.2436 2.00000 81 -22.2092 2.00000 82 -22.2026 2.00000 83 -22.1834 2.00000 84 -22.1579 2.00000 85 -22.1428 2.00000 86 -22.1421 2.00000 87 -22.0816 2.00000 88 -22.0618 2.00000 89 -21.9553 2.00000 90 -21.9540 2.00000 91 -21.8931 2.00000 92 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0.000509 0.030421 3.76297 19.07659 16.70772 0.001942 -0.000509 0.030421 2.78269 9.15538 20.42148 -0.025074 0.021315 -0.075835 8.92826 10.61151 20.42148 0.025074 -0.021315 -0.075835 9.08110 10.48473 8.55653 0.044633 0.015756 0.006500 2.62985 9.28217 8.55653 -0.044633 -0.015756 0.006500 8.40723 19.29988 8.77458 -0.027006 -0.016775 0.011831 3.30373 0.46702 8.77458 0.027006 0.016775 0.011831 3.05417 0.74438 20.37665 0.013395 0.016449 0.014320 8.65678 19.02252 20.37665 -0.013395 -0.016449 0.014320 7.36655 9.30880 16.74446 -0.024125 -0.007238 -0.003798 4.34440 10.45810 16.74446 0.024125 0.007238 -0.003798 4.36125 10.38731 12.23989 0.005236 -0.024774 -0.029332 7.34970 9.37958 12.23989 -0.005236 0.024774 -0.029332 5.11651 15.92312 9.45302 0.015726 -0.011845 0.035562 6.59444 3.84378 9.45302 -0.015726 0.011845 0.035562 6.65160 3.72083 19.77425 -0.004510 -0.041047 0.020721 5.05935 16.04607 19.77425 0.004510 0.041047 0.020721 4.06648 6.00335 17.53412 -0.004403 0.006872 -0.025031 7.64447 13.76355 17.53412 0.004403 -0.006872 -0.025031 7.83994 13.70306 11.55342 -0.001286 0.018018 -0.012294 3.87101 6.06384 11.55342 0.001286 -0.018018 -0.012294 8.48604 6.86926 6.60452 -0.001922 -0.003045 -0.000408 3.22492 12.89764 6.60452 0.001922 0.003045 -0.000408 9.82168 16.76674 14.29502 0.005554 0.023058 0.033592 1.88928 3.00016 14.29502 -0.005554 -0.023058 0.033592 3.96466 17.99872 6.23994 -0.061061 0.009441 -0.037904 7.74629 1.76818 6.23994 0.061061 -0.009441 -0.037904 3.19340 8.23216 14.35307 0.030358 -0.011818 0.040364 8.51755 11.53473 14.35307 -0.030358 0.011818 0.040364 4.63622 19.37131 6.55392 -0.024700 0.062599 -0.004056 7.07473 0.39559 6.55392 0.024700 -0.062599 -0.004056 3.54956 9.41991 15.30912 0.025590 0.012198 0.005190 8.16139 10.34699 15.30912 -0.025590 -0.012198 0.005190 7.93473 8.33818 6.26638 -0.033790 0.006482 -0.020803 3.77622 11.42872 6.26638 0.033790 -0.006482 -0.020803 9.20462 18.22189 14.48878 0.022945 0.021511 -0.096056 2.50633 1.54501 14.48878 -0.022945 -0.021511 -0.096056 8.32094 9.73994 6.83747 0.015856 0.001951 0.003002 3.39002 10.02696 6.83747 -0.015856 -0.001951 0.003002 9.48999 19.56927 15.27567 -0.053591 -0.056879 0.095309 2.22096 0.19763 15.27567 0.053591 0.056879 0.095309 8.73474 14.69496 8.92010 -0.019869 -0.012969 -0.009110 2.97622 5.07193 8.92010 0.019869 0.012969 -0.009110 3.25565 4.96271 20.24896 0.005616 0.005226 0.002344 8.45530 14.80418 20.24896 -0.005616 -0.005226 0.002344 7.65414 4.74858 16.89912 0.025293 0.005597 -0.005875 4.05681 15.01832 16.89912 -0.025293 -0.005597 -0.005875 4.35858 14.75332 12.01915 -0.053091 0.025467 -0.003408 7.35237 5.01358 12.01915 0.053091 -0.025467 -0.003408 7.98747 16.02336 8.50257 0.011314 0.002943 0.028029 3.72348 3.74354 8.50257 -0.011314 -0.002943 0.028029 4.36983 3.91653 20.71543 0.005815 -0.022101 0.061769 7.34112 15.85037 20.71543 -0.005815 0.022101 0.061769 6.78563 6.01214 16.49289 0.010141 0.009546 -0.005496 4.92533 13.75475 16.49289 -0.010141 -0.009546 -0.005496 5.16505 13.51603 12.58844 -0.020780 0.010703 -0.023246 6.54590 6.25087 12.58844 0.020780 -0.010703 -0.023246 3.43769 18.27282 12.59997 -0.012985 0.002788 -0.134123 8.27326 1.49408 12.59997 0.012985 -0.002788 -0.134123 8.74990 1.24790 16.84615 0.022494 -0.046967 -0.006733 2.96106 18.51900 16.84615 -0.022494 0.046967 -0.006733 2.31829 8.27809 20.48660 0.059562 0.013464 -0.001928 9.39267 11.48881 20.48660 -0.059562 -0.013464 -0.001928 9.97461 10.84380 8.74989 0.026746 -0.059616 0.064651 1.73634 8.92310 8.74989 -0.026746 0.059616 0.064651 4.02808 19.64898 13.16826 0.054234 -0.066133 0.030098 7.68287 0.11791 13.16826 -0.054234 0.066133 0.030098 7.23760 1.32750 16.46290 0.058792 0.022851 -0.025163 4.47335 18.43940 16.46290 -0.058792 -0.022851 -0.025163 3.64170 8.99351 20.89413 -0.047177 -0.043907 -0.007812 8.06925 10.77339 20.89413 0.047177 0.043907 -0.007812 8.59049 11.29111 8.28334 0.042348 0.015425 0.016051 3.12046 8.47579 8.28334 -0.042348 -0.015425 0.016051 7.52601 18.91374 8.95522 -0.013105 0.012304 0.048007 4.18494 0.85316 8.95522 0.013105 -0.012304 0.048007 3.75550 1.41590 20.35539 -0.018834 0.023691 -0.016689 7.95545 18.35099 20.35539 0.018834 -0.023691 -0.016689 6.49339 8.95159 17.03150 0.021592 0.004428 -0.004151 5.21757 10.81530 17.03150 -0.021592 -0.004428 -0.004151 5.00140 11.08920 12.45981 -0.086319 -0.056112 0.138846 6.70955 8.67770 12.45981 0.086319 0.056112 0.138846 8.84547 18.60021 8.24115 0.008579 -0.040930 0.008390 2.86548 1.16669 8.24115 -0.008579 0.040930 0.008390 2.23045 1.13872 20.80041 -0.032511 0.016372 0.004903 9.48050 18.62818 20.80041 0.032511 -0.016372 0.004903 7.85547 8.55298 16.35947 -0.028721 -0.032050 0.007721 3.85548 11.21392 16.35947 0.028721 0.032050 0.007721 3.94884 10.08376 13.09206 -0.016447 -0.004326 -0.048765 7.76212 9.68314 13.09206 0.016447 0.004326 -0.048765 4.85199 15.96209 8.50425 0.013482 0.011936 -0.019463 6.85896 3.80481 8.50425 -0.013482 -0.011936 -0.019463 7.00351 4.10201 20.59321 0.034442 0.006719 -0.005729 4.70744 15.66489 20.59321 -0.034442 -0.006719 -0.005729 3.85945 6.00880 16.57424 0.017211 -0.006410 -0.007324 7.85151 13.75810 16.57424 -0.017211 0.006410 -0.007324 7.93397 13.82148 12.54065 -0.010402 0.024199 0.021793 3.77698 5.94542 12.54065 0.010402 -0.024199 0.021793 4.92405 16.81288 9.82386 0.026216 -0.007925 0.001057 6.78691 2.95402 9.82386 -0.026216 0.007925 0.001057 7.16930 2.86679 19.62643 0.018239 -0.017274 0.000426 4.54165 16.90010 19.62643 -0.018239 0.017274 0.000426 4.01252 6.94210 17.83810 0.075331 0.010524 0.018745 7.69843 12.82480 17.83810 -0.075331 -0.010524 0.018745 8.24123 12.81742 11.37082 0.033289 0.004310 -0.006278 3.46972 6.94948 11.37082 -0.033289 -0.004310 -0.006278 8.16475 5.96077 6.36973 0.049336 -0.011917 0.022954 3.54620 13.80613 6.36973 -0.049336 0.011917 0.022954 9.30767 15.96235 14.56087 0.015153 -0.023136 -0.034727 2.40328 3.80455 14.56087 -0.015153 0.023136 -0.034727 9.46106 6.79674 6.75966 0.007436 0.013402 0.015687 2.24989 12.97016 6.75966 -0.007436 -0.013402 0.015687 10.69730 16.69966 14.76761 0.010417 -0.039621 0.006087 1.01365 3.06723 14.76761 -0.010417 0.039621 0.006087 ----------------------------------------------------------------------------------- total drift: -0.000003 0.000001 -0.152516 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4490293255 eV energy without entropy= -1371.4490293255 energy(sigma->0) = -1371.44902933 d Force = 0.2878018E-01[ 0.198E-01, 0.377E-01] d Energy = 0.2889123E-01-0.111E-03 d Force =-0.4410372E+02[-0.441E+02,-0.441E+02] d Ewald =-0.4410373E+02 0.159E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028891 1 .order -0.028780 -0.037724 -0.019836 (g-gl).g = 0.765E-01 g.g = 0.129E+00 gl.gl = 0.136E+00 g(Force) = 0.129E+00 g(Stress)= 0.000E+00 ortho = 0.232E-01 gamma = 0.56485 trial = 0.26532 opt step = 0.55955 (harmonic = 0.55955) maximal distance =0.02162141 next E = -1371.459917 (d E = -0.03978) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4935976E-02 (-0.4586341E+00) number of electron 1119.9999931 magnetization augmentation part 70.0441042 magnetization free energy = -0.134960245564E+04 energy without entropy= -0.134960245564E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1034708E-01 (-0.1213440E-01) number of electron 1119.9999931 magnetization augmentation part 70.0362975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0082 1.0082 free energy = -0.134961280272E+04 energy without entropy= -0.134961280272E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1051019E-02 (-0.3576565E-03) number of electron 1119.9999931 magnetization augmentation part 70.0404691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5524 1.0258 2.0790 free energy = -0.134961175171E+04 energy without entropy= -0.134961175171E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2074096E-03 (-0.2800866E-03) number of electron 1119.9999931 magnetization augmentation part 70.0438310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 2.2901 0.9707 0.9707 free energy = -0.134961154430E+04 energy without entropy= -0.134961154430E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2981082E-04 (-0.6507162E-04) number of electron 1119.9999931 magnetization augmentation part 70.0438310 magnetization free energy = -0.134961151448E+04 energy without entropy= -0.134961151448E+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 -39.5783 2 -39.5783 3 -37.9925 4 -37.9925 5 -39.2598 6 -39.2598 7 -37.6226 8 -37.6226 9 -37.9724 10 -37.9724 11 -37.0535 12 -37.0535 13 -36.8176 14 -36.8176 15 -38.5834 16 -38.5834 17 -41.8598 18 -43.8646 19 -43.5720 20 -41.8748 21 -42.3158 22 -42.3158 23 -41.0359 24 -41.0359 25 -42.1839 26 -42.1839 27 -41.0745 28 -41.0745 29 -40.7578 30 -40.7578 31 -42.6637 32 -42.6637 33 -98.0904 34 -98.0904 35 -97.3698 36 -97.3698 37 -96.2684 38 -96.2684 39 -99.0289 40 -99.0289 41 -98.3658 42 -98.3658 43 -96.1639 44 -96.1639 45 -96.8149 46 -96.8149 47 -98.1015 48 -98.1015 49 -97.1849 50 -97.1849 51 -96.3089 52 -96.3089 53 -96.5354 54 -96.5354 55 -95.7977 56 -95.7977 57 -95.8767 58 -95.8767 59 -95.6360 60 -95.6360 61 -94.2268 62 -94.2268 63 -97.1945 64 -97.1945 65 -77.8843 66 -77.8843 67 -75.9572 68 -75.9572 69 -76.3548 70 -76.3548 71 -77.8297 72 -77.8297 73 -77.7376 74 -77.7376 75 -76.8290 76 -76.8290 77 -76.0852 78 -76.0852 79 -78.4544 80 -78.4544 81 -77.5580 82 -77.5580 83 -76.8868 84 -76.8868 85 -75.8776 86 -75.8776 87 -78.5320 88 -78.5320 89 -77.5637 90 -77.5637 91 -77.1090 92 -77.1090 93 -75.5058 94 -75.5058 95 -78.8663 96 -78.8663 97 -78.2413 98 -78.2413 99 -75.5422 100 -75.5422 101 -76.6030 102 -76.6030 103 -77.6226 104 -77.6226 105 -77.9657 106 -77.9657 107 -76.1051 108 -76.1051 109 -76.4139 110 -76.4139 111 -77.8344 112 -77.8344 113 -77.6966 114 -77.6966 115 -76.9529 116 -76.9529 117 -76.0217 118 -76.0217 119 -78.5832 120 -78.5832 121 -77.7420 122 -77.7420 123 -75.5368 124 -75.5368 125 -76.1727 126 -76.1727 127 -77.4199 128 -77.4199 129 -79.6712 130 -79.6712 131 -78.3846 132 -78.3846 133 -79.4144 134 -79.4144 135 -77.6523 136 -77.6523 137 -78.7545 138 -78.7545 139 -76.9885 140 -76.9885 141 -77.5010 142 -77.5010 143 -77.8182 144 -77.8182 145 -77.3198 146 -77.3198 147 -77.8598 148 -77.8598 149 -75.9261 150 -75.9261 151 -79.3872 152 -79.3872 153 -78.7045 154 -78.7045 155 -76.9560 156 -76.9560 157 -77.7618 158 -77.7618 159 -78.1772 160 -78.1772 161 -78.6179 162 -78.6179 163 -77.3156 164 -77.3156 165 -77.2433 166 -77.2433 167 -78.0024 168 -78.0024 169 -78.8938 170 -78.8938 171 -77.6173 172 -77.6173 173 -42.6865 174 -42.6865 175 -41.8851 176 -41.8851 177 -43.2846 178 -43.2846 179 -41.5125 180 -41.5125 181 -42.1899 182 -42.1899 183 -40.5284 184 -40.5284 185 -43.0307 186 -43.0307 187 -41.0618 188 -41.0618 189 -42.3706 190 -42.3706 191 -39.3465 192 -39.3465 193 -40.7902 194 -40.7902 195 -40.8171 196 -40.8171 197 -41.8950 198 -41.8950 199 -41.2011 200 -41.2011 201 -41.1317 202 -41.1317 203 -41.1281 204 -41.1281 205 -40.8370 206 -40.8370 207 -41.1421 208 -41.1421 209 -39.1911 210 -39.1911 211 -42.9290 212 -42.9290 213 -40.5699 214 -40.5699 215 -41.4326 216 -41.4326 217 -39.3294 218 -39.3294 219 -42.9391 220 -42.9391 221 -42.4454 222 -42.4454 223 -41.0001 224 -41.0001 225 -41.2060 226 -41.2060 227 -41.9251 228 -41.9251 229 -42.2500 230 -42.2500 231 -39.8436 232 -39.8436 233 -41.4277 234 -41.4277 235 -41.3358 236 -41.3358 237 -42.1550 238 -42.1550 239 -41.4719 240 -41.4719 241 -40.9060 242 -40.9060 243 -41.2573 244 -41.2573 245 -41.9756 246 -41.9756 247 -40.0470 248 -40.0470 249 -40.4812 250 -40.4812 251 -41.4206 252 -41.4206 253 -42.3569 254 -42.3569 255 -41.1755 256 -41.1755 257 -42.3827 258 -42.3827 259 -40.8648 260 -40.8648 E-fermi : -1.4904 XC(G=0): -5.0739 alpha+bet : -4.2727 Fermi energy: -1.4904041566 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2968 2.00000 2 -32.2968 2.00000 3 -31.9924 2.00000 4 -31.9924 2.00000 5 -31.3075 2.00000 6 -31.3075 2.00000 7 -30.7107 2.00000 8 -30.7107 2.00000 9 -30.7054 2.00000 10 -30.7054 2.00000 11 -30.3543 2.00000 12 -30.3543 2.00000 13 -29.7838 2.00000 14 -29.7837 2.00000 15 -29.5463 2.00000 16 -29.5463 2.00000 17 -27.5022 2.00000 18 -27.4522 2.00000 19 -26.7945 2.00000 20 -26.7494 2.00000 21 -26.5196 2.00000 22 -26.5136 2.00000 23 -26.4589 2.00000 24 -26.4483 2.00000 25 -25.8242 2.00000 26 -25.7528 2.00000 27 -25.2236 2.00000 28 -25.1491 2.00000 29 -24.6511 2.00000 30 -24.5992 2.00000 31 -24.5386 2.00000 32 -24.4933 2.00000 33 -24.2366 2.00000 34 -24.2147 2.00000 35 -24.2114 2.00000 36 -24.1705 2.00000 37 -24.0173 2.00000 38 -23.9772 2.00000 39 -23.5003 2.00000 40 -23.4257 2.00000 41 -23.4082 2.00000 42 -23.3870 2.00000 43 -23.3839 2.00000 44 -23.3761 2.00000 45 -23.3444 2.00000 46 -23.3124 2.00000 47 -23.2650 2.00000 48 -23.2442 2.00000 49 -23.2281 2.00000 50 -23.2048 2.00000 51 -23.1834 2.00000 52 -23.1649 2.00000 53 -23.0722 2.00000 54 -23.0476 2.00000 55 -22.7301 2.00000 56 -22.7263 2.00000 57 -22.7166 2.00000 58 -22.7084 2.00000 59 -22.6959 2.00000 60 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0.74535 20.37612 0.010020 0.076224 0.047321 8.65702 19.02155 20.37612 -0.010020 -0.076224 0.047321 7.36415 9.30746 16.74471 -0.042678 0.045901 0.020234 4.34681 10.45944 16.74471 0.042678 -0.045901 0.020234 4.36221 10.38320 12.24052 0.043533 0.019572 -0.005834 7.34875 9.38370 12.24052 -0.043533 -0.019572 -0.005834 5.11801 15.92212 9.45310 -0.020490 0.090724 0.030100 6.59295 3.84478 9.45310 0.020490 -0.090724 0.030100 6.65142 3.71839 19.77455 -0.017429 0.040621 0.074889 5.05953 16.04850 19.77455 0.017429 -0.040621 0.074889 4.06875 6.00457 17.53442 -0.019177 -0.011602 -0.094955 7.64220 13.76233 17.53442 0.019177 0.011602 -0.094955 7.83971 13.70364 11.55328 0.037345 -0.022440 0.057876 3.87124 6.06326 11.55328 -0.037345 0.022440 0.057876 8.48514 6.86755 6.60544 0.027437 -0.012388 0.002409 3.22581 12.89934 6.60544 -0.027437 0.012388 0.002409 9.82040 16.76700 14.29457 0.039780 0.030955 0.039378 1.89055 2.99990 14.29457 -0.039780 -0.030955 0.039378 3.96512 17.99898 6.24001 -0.063795 0.017969 -0.034913 7.74584 1.76792 6.24001 0.063795 -0.017969 -0.034913 3.19402 8.23329 14.35365 0.030963 -0.025266 0.037006 8.51693 11.53360 14.35365 -0.030963 0.025266 0.037006 4.63569 19.37238 6.55323 -0.006168 0.072241 0.004627 7.07526 0.39452 6.55323 0.006168 -0.072241 0.004627 3.55443 9.42270 15.30580 0.004871 0.008204 -0.024857 8.15652 10.34419 15.30580 -0.004871 -0.008204 -0.024857 7.93477 8.33810 6.26743 -0.021685 -0.051253 -0.017265 3.77618 11.42880 6.26743 0.021685 0.051253 -0.017265 9.20563 18.22272 14.48622 0.012354 0.053174 -0.090186 2.50533 1.54417 14.48622 -0.012354 -0.053174 -0.090186 8.32109 9.73930 6.83798 0.007586 -0.005367 -0.004380 3.38986 10.02760 6.83798 -0.007586 0.005367 -0.004380 9.49022 19.56898 15.27737 -0.060743 -0.061940 0.078460 2.22073 0.19792 15.27737 0.060743 0.061940 0.078460 8.73411 14.69441 8.91945 -0.004532 -0.028760 -0.012479 2.97684 5.07249 8.91945 0.004532 0.028760 -0.012479 3.25596 4.96167 20.24900 0.020444 -0.010078 -0.007195 8.45499 14.80523 20.24900 -0.020444 0.010078 -0.007195 7.65619 4.74721 16.89925 0.060485 -0.023741 -0.025097 4.05476 15.01968 16.89925 -0.060485 0.023741 -0.025097 4.35672 14.75476 12.01887 0.046669 -0.084658 -0.054159 7.35423 5.01214 12.01887 -0.046669 0.084658 -0.054159 7.98818 16.02326 8.50263 0.013173 -0.014224 0.048307 3.72277 3.74364 8.50263 -0.013173 0.014224 0.048307 4.37165 3.91889 20.71609 0.042485 -0.049584 0.121818 7.33930 15.84801 20.71609 -0.042485 0.049584 0.121818 6.78706 6.01066 16.49416 0.016166 0.004911 -0.007351 4.92389 13.75624 16.49416 -0.016166 -0.004911 -0.007351 5.16321 13.51698 12.58813 0.003844 -0.036690 0.034481 6.54774 6.24991 12.58813 -0.003844 0.036690 0.034481 3.43590 18.27622 12.59904 -0.009068 0.029983 -0.148098 8.27505 1.49067 12.59904 0.009068 -0.029983 -0.148098 8.75171 1.24572 16.84914 0.062347 -0.027595 -0.006479 2.95924 18.52118 16.84914 -0.062347 0.027595 -0.006479 2.31747 8.27619 20.48440 0.106677 0.093580 -0.003416 9.39349 11.49071 20.48440 -0.106677 -0.093580 -0.003416 9.97662 10.83969 8.75401 0.068189 -0.044326 0.069864 1.73433 8.92720 8.75401 -0.068189 0.044326 0.069864 4.03414 19.64770 13.17022 0.036791 -0.068798 -0.007095 7.67681 0.11920 13.17022 -0.036791 0.068798 -0.007095 7.24210 1.32927 16.46303 0.033149 0.036858 -0.033245 4.46886 18.43763 16.46303 -0.033149 -0.036858 -0.033245 3.64127 8.99337 20.89313 -0.030042 -0.046447 0.006573 8.06968 10.77353 20.89313 0.030042 0.046447 0.006573 8.59785 11.29320 8.28548 -0.007701 0.091266 -0.010543 3.11310 8.47370 8.28548 0.007701 -0.091266 -0.010543 7.52654 18.91451 8.95954 -0.113984 -0.037099 0.063819 4.18441 0.85239 8.95954 0.113984 0.037099 0.063819 3.75365 1.41989 20.35536 -0.042731 -0.010816 -0.023257 7.95730 18.34700 20.35536 0.042731 0.010816 -0.023257 6.49163 8.95113 17.03327 0.002202 0.000142 0.003579 5.21932 10.81577 17.03327 -0.002202 -0.000142 0.003579 4.99770 11.08938 12.46527 -0.119668 -0.091927 0.118169 6.71325 8.67752 12.46527 0.119668 0.091927 0.118169 8.84202 18.60013 8.24406 0.072556 -0.141337 -0.070198 2.86893 1.16676 8.24406 -0.072556 0.141337 -0.070198 2.22912 1.14041 20.80032 0.000875 -0.009877 -0.015350 9.48183 18.62648 20.80032 -0.000875 0.009877 -0.015350 7.85066 8.55179 16.36059 0.012662 -0.088244 -0.024528 3.86030 11.21511 16.36059 -0.012662 0.088244 -0.024528 3.95259 10.07239 13.09158 -0.027285 -0.000078 -0.044061 7.75836 9.69450 13.09158 0.027285 0.000078 -0.044061 4.85475 15.96302 8.50283 0.024057 0.004548 0.024615 6.85620 3.80388 8.50283 -0.024057 -0.004548 0.024615 7.00632 4.10150 20.59244 0.018819 -0.011607 -0.045192 4.70464 15.66540 20.59244 -0.018819 0.011607 -0.045192 3.86049 6.01090 16.57354 0.027082 -0.014367 0.040832 7.85046 13.75600 16.57354 -0.027082 0.014367 0.040832 7.93436 13.82119 12.54250 -0.021425 0.021574 -0.048026 3.77659 5.94570 12.54250 0.021425 -0.021574 -0.048026 4.92718 16.81478 9.82387 0.047240 -0.097211 -0.030584 6.78377 2.95212 9.82387 -0.047240 0.097211 -0.030584 7.16863 2.86589 19.62737 0.039008 -0.055228 -0.013730 4.54233 16.90101 19.62737 -0.039008 0.055228 -0.013730 4.01925 6.94361 17.83676 0.071568 0.037036 0.033160 7.69170 12.82329 17.83676 -0.071568 -0.037036 0.033160 8.24209 12.81721 11.37144 0.012533 0.042693 -0.006100 3.46887 6.94969 11.37144 -0.012533 -0.042693 -0.006100 8.16409 5.95902 6.37019 0.050901 -0.008231 0.024136 3.54686 13.80788 6.37019 -0.050901 0.008231 0.024136 9.30755 15.96127 14.55761 0.006981 -0.028700 -0.027107 2.40340 3.80563 14.55761 -0.006981 0.028700 -0.027107 9.46064 6.79498 6.76065 -0.011263 0.014448 0.010532 2.25031 12.97192 6.76065 0.011263 -0.014448 0.010532 10.69742 16.69854 14.76646 -0.023363 -0.035001 -0.009491 1.01353 3.06836 14.76646 0.023363 0.035001 -0.009491 ----------------------------------------------------------------------------------- total drift: -0.000003 0.000001 -0.051736 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4601402360 eV energy without entropy= -1371.4601402360 energy(sigma->0) = -1371.46014024 d Force = 0.1128520E-01[ 0.573E-03, 0.220E-01] d Energy = 0.1111091E-01 0.174E-03 d Force =-0.4898604E+02[-0.490E+02,-0.489E+02] d Ewald =-0.4898605E+02 0.152E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1666095E-01 (-0.4792958E+00) number of electron 1119.9999923 magnetization augmentation part 70.0532823 magnetization free energy = -0.134962820525E+04 energy without entropy= -0.134962820525E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1022619E-01 (-0.1222972E-01) number of electron 1119.9999923 magnetization augmentation part 70.0467909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9737 0.9737 free energy = -0.134963843144E+04 energy without entropy= -0.134963843144E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.8584208E-03 (-0.3732901E-03) number of electron 1119.9999923 magnetization augmentation part 70.0507770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4226 1.0218 1.8233 free energy = -0.134963757302E+04 energy without entropy= -0.134963757302E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1692725E-03 (-0.2703202E-03) number of electron 1119.9999923 magnetization augmentation part 70.0533698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3652 2.2022 0.9468 0.9468 free energy = -0.134963740375E+04 energy without entropy= -0.134963740375E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3715858E-04 (-0.5442171E-04) number of electron 1119.9999923 magnetization augmentation part 70.0533698 magnetization free energy = -0.134963736659E+04 energy without entropy= -0.134963736659E+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 -39.5719 2 -39.5719 3 -37.9968 4 -37.9968 5 -39.2500 6 -39.2500 7 -37.6236 8 -37.6236 9 -37.9715 10 -37.9715 11 -37.0631 12 -37.0631 13 -36.8268 14 -36.8268 15 -38.5755 16 -38.5755 17 -41.8641 18 -43.8582 19 -43.5639 20 -41.8878 21 -42.3082 22 -42.3082 23 -41.0377 24 -41.0377 25 -42.1732 26 -42.1732 27 -41.0700 28 -41.0700 29 -40.7836 30 -40.7836 31 -42.6651 32 -42.6651 33 -98.0856 34 -98.0856 35 -97.3593 36 -97.3593 37 -96.2754 38 -96.2754 39 -99.0144 40 -99.0144 41 -98.3526 42 -98.3526 43 -96.1773 44 -96.1773 45 -96.8185 46 -96.8185 47 -98.1056 48 -98.1056 49 -97.1801 50 -97.1801 51 -96.3123 52 -96.3123 53 -96.5336 54 -96.5336 55 -95.8087 56 -95.8087 57 -95.8696 58 -95.8696 59 -95.6420 60 -95.6420 61 -94.2331 62 -94.2331 63 -97.1910 64 -97.1910 65 -77.8565 66 -77.8565 67 -75.9606 68 -75.9606 69 -76.3614 70 -76.3614 71 -77.8357 72 -77.8357 73 -77.7237 74 -77.7237 75 -76.8068 76 -76.8068 77 -76.1189 78 -76.1189 79 -78.4521 80 -78.4521 81 -77.5615 82 -77.5615 83 -76.8772 84 -76.8772 85 -75.9105 86 -75.9105 87 -78.5268 88 -78.5268 89 -77.5666 90 -77.5666 91 -77.1175 92 -77.1175 93 -75.4972 94 -75.4972 95 -78.8511 96 -78.8511 97 -78.2470 98 -78.2470 99 -75.5404 100 -75.5404 101 -76.6121 102 -76.6121 103 -77.6248 104 -77.6248 105 -77.9513 106 -77.9513 107 -76.1004 108 -76.1004 109 -76.4277 110 -76.4277 111 -77.8381 112 -77.8381 113 -77.6901 114 -77.6901 115 -76.9410 116 -76.9410 117 -76.0133 118 -76.0133 119 -78.5556 120 -78.5556 121 -77.7310 122 -77.7310 123 -75.5869 124 -75.5869 125 -76.1670 126 -76.1670 127 -77.4279 128 -77.4279 129 -79.6696 130 -79.6696 131 -78.3987 132 -78.3987 133 -79.4108 134 -79.4108 135 -77.6554 136 -77.6554 137 -78.7523 138 -78.7523 139 -76.9923 140 -76.9923 141 -77.5071 142 -77.5071 143 -77.8124 144 -77.8124 145 -77.3099 146 -77.3099 147 -77.8637 148 -77.8637 149 -75.9438 150 -75.9438 151 -79.3843 152 -79.3843 153 -78.6994 154 -78.6994 155 -76.9476 156 -76.9476 157 -77.7835 158 -77.7835 159 -78.1717 160 -78.1717 161 -78.6070 162 -78.6070 163 -77.3110 164 -77.3110 165 -77.2502 166 -77.2502 167 -78.0016 168 -78.0016 169 -78.8845 170 -78.8845 171 -77.6188 172 -77.6188 173 -42.6913 174 -42.6913 175 -41.8933 176 -41.8933 177 -43.2835 178 -43.2835 179 -41.5297 180 -41.5297 181 -42.1904 182 -42.1904 183 -40.5252 184 -40.5252 185 -43.0349 186 -43.0349 187 -41.0583 188 -41.0583 189 -42.3668 190 -42.3668 191 -39.3565 192 -39.3565 193 -40.7863 194 -40.7863 195 -40.8062 196 -40.8062 197 -41.9006 198 -41.9006 199 -41.1735 200 -41.1735 201 -41.1461 202 -41.1461 203 -41.1145 204 -41.1145 205 -40.8336 206 -40.8336 207 -41.1436 208 -41.1436 209 -39.2164 210 -39.2164 211 -42.9355 212 -42.9355 213 -40.5584 214 -40.5584 215 -41.4409 216 -41.4409 217 -39.3356 218 -39.3356 219 -42.9258 220 -42.9258 221 -42.4363 222 -42.4363 223 -41.0010 224 -41.0010 225 -41.2376 226 -41.2376 227 -41.9330 228 -41.9330 229 -42.2280 230 -42.2280 231 -39.8331 232 -39.8331 233 -41.4375 234 -41.4375 235 -41.3281 236 -41.3281 237 -42.1353 238 -42.1353 239 -41.4796 240 -41.4796 241 -40.9232 242 -40.9232 243 -41.2549 244 -41.2549 245 -41.9752 246 -41.9752 247 -40.0406 248 -40.0406 249 -40.4826 250 -40.4826 251 -41.4198 252 -41.4198 253 -42.3503 254 -42.3503 255 -41.1716 256 -41.1716 257 -42.3757 258 -42.3757 259 -40.8680 260 -40.8680 E-fermi : -1.4839 XC(G=0): -5.0730 alpha+bet : -4.2727 Fermi energy: -1.4838910406 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2903 2.00000 2 -32.2903 2.00000 3 -31.9830 2.00000 4 -31.9830 2.00000 5 -31.2998 2.00000 6 -31.2998 2.00000 7 -30.7148 2.00000 8 -30.7148 2.00000 9 -30.7044 2.00000 10 -30.7044 2.00000 11 -30.3555 2.00000 12 -30.3555 2.00000 13 -29.7931 2.00000 14 -29.7931 2.00000 15 -29.5556 2.00000 16 -29.5556 2.00000 17 -27.4986 2.00000 18 -27.4487 2.00000 19 -26.7921 2.00000 20 -26.7471 2.00000 21 -26.5291 2.00000 22 -26.5199 2.00000 23 -26.4650 2.00000 24 -26.4584 2.00000 25 -25.8247 2.00000 26 -25.7537 2.00000 27 -25.2415 2.00000 28 -25.1669 2.00000 29 -24.6929 2.00000 30 -24.6407 2.00000 31 -24.5380 2.00000 32 -24.4933 2.00000 33 -24.2362 2.00000 34 -24.2142 2.00000 35 -24.2085 2.00000 36 -24.1673 2.00000 37 -24.0161 2.00000 38 -23.9750 2.00000 39 -23.4887 2.00000 40 -23.4163 2.00000 41 -23.4030 2.00000 42 -23.3808 2.00000 43 -23.3721 2.00000 44 -23.3695 2.00000 45 -23.3390 2.00000 46 -23.3088 2.00000 47 -23.2666 2.00000 48 -23.2373 2.00000 49 -23.2205 2.00000 50 -23.2094 2.00000 51 -23.1683 2.00000 52 -23.1473 2.00000 53 -23.0858 2.00000 54 -23.0616 2.00000 55 -22.7334 2.00000 56 -22.7254 2.00000 57 -22.7150 2.00000 58 -22.7106 2.00000 59 -22.6977 2.00000 60 -22.6711 2.00000 61 -22.6438 2.00000 62 -22.6377 2.00000 63 -22.6118 2.00000 64 -22.5883 2.00000 65 -22.4731 2.00000 66 -22.4671 2.00000 67 -22.4552 2.00000 68 -22.4395 2.00000 69 -22.4280 2.00000 70 -22.4026 2.00000 71 -22.3943 2.00000 72 -22.3858 2.00000 73 -22.3763 2.00000 74 -22.3349 2.00000 75 -22.2942 2.00000 76 -22.2856 2.00000 77 -22.2773 2.00000 78 -22.2628 2.00000 79 -22.2615 2.00000 80 -22.2547 2.00000 81 -22.2087 2.00000 82 -22.2052 2.00000 83 -22.1887 2.00000 84 -22.1687 2.00000 85 -22.1619 2.00000 86 -22.1613 2.00000 87 -22.0723 2.00000 88 -22.0538 2.00000 89 -21.9706 2.00000 90 -21.9693 2.00000 91 -21.9080 2.00000 92 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3.75933 19.07715 16.70786 0.030421 0.027502 0.054831 2.78192 9.15524 20.41890 -0.043034 -0.025975 -0.068128 8.92903 10.61166 20.41890 0.043034 0.025975 -0.068128 9.08521 10.48560 8.56002 0.018985 -0.037442 0.018173 2.62574 9.28130 8.56002 -0.018985 0.037442 0.018173 8.40464 19.29731 8.77881 0.029608 0.080399 0.043354 3.30632 0.46959 8.77881 -0.029608 -0.080399 0.043354 3.05386 0.74749 20.37635 -0.026633 0.067127 0.052223 8.65710 19.01941 20.37635 0.026633 -0.067127 0.052223 7.36115 9.30688 16.74526 0.007481 0.023427 -0.001189 4.34980 10.46001 16.74526 -0.007481 -0.023427 -0.001189 4.36381 10.37952 12.24105 0.011070 -0.023167 -0.009573 7.34714 9.38738 12.24105 -0.011070 0.023167 -0.009573 5.11913 15.92257 9.45364 -0.017657 0.051517 -0.034051 6.59182 3.84433 9.45364 0.017657 -0.051517 -0.034051 6.65098 3.71668 19.77601 -0.023834 0.027379 0.038783 5.05997 16.05022 19.77601 0.023834 -0.027379 0.038783 4.07064 6.00557 17.53323 -0.017756 0.018897 -0.020203 7.64031 13.76133 17.53323 0.017756 -0.018897 -0.020203 7.84007 13.70386 11.55405 0.042230 -0.025629 0.056922 3.87088 6.06304 11.55405 -0.042230 0.025629 0.056922 8.48470 6.86571 6.60637 0.020671 -0.004964 0.008506 3.22625 12.90119 6.60637 -0.020671 0.004964 0.008506 9.81979 16.76774 14.29476 0.026703 0.008155 0.035062 1.89116 2.99915 14.29476 -0.026703 -0.008155 0.035062 3.96456 17.99951 6.23953 -0.050306 -0.004549 -0.026297 7.74640 1.76739 6.23953 0.050306 0.004549 -0.026297 3.19510 8.23399 14.35479 0.030855 -0.025470 0.035987 8.51585 11.53291 14.35479 -0.030855 0.025470 0.035987 4.63509 19.37453 6.55264 -0.004224 0.061136 0.005953 7.07587 0.39236 6.55264 0.004224 -0.061136 0.005953 3.55923 9.42554 15.30219 0.003232 0.011772 -0.019061 8.15173 10.34136 15.30219 -0.003232 -0.011772 -0.019061 7.93447 8.33722 6.26819 -0.014971 -0.061784 -0.012316 3.77648 11.42968 6.26819 0.014971 0.061784 -0.012316 9.20679 18.22437 14.48233 0.005047 0.065966 -0.078683 2.50416 1.54253 14.48233 -0.005047 -0.065966 -0.078683 8.32136 9.73860 6.83840 0.027005 0.003083 0.013557 3.38959 10.02830 6.83840 -0.027005 -0.003083 0.013557 9.48950 19.56773 15.28023 -0.065151 -0.064821 0.063678 2.22146 0.19917 15.28023 0.065151 0.064821 0.063678 8.73343 14.69342 8.91863 -0.009614 -0.020927 -0.009852 2.97752 5.07348 8.91863 0.009614 0.020927 -0.009852 3.25658 4.96049 20.24893 0.022687 -0.008667 -0.012705 8.45437 14.80640 20.24893 -0.022687 0.008667 -0.012705 7.65912 4.74552 16.89898 0.042712 -0.007921 -0.019660 4.05183 15.02137 16.89898 -0.042712 0.007921 -0.019660 4.35565 14.75482 12.01775 0.060491 -0.093144 -0.064625 7.35530 5.01208 12.01775 -0.060491 0.093144 -0.064625 7.98908 16.02294 8.50344 0.011809 0.005221 0.027300 3.72188 3.74396 8.50344 -0.011809 -0.005221 0.027300 4.37408 3.92040 20.71864 -0.007698 -0.011866 0.016409 7.33687 15.84650 20.71864 0.007698 0.011866 0.016409 6.78871 6.00930 16.49527 0.017500 0.008060 -0.016150 4.92225 13.75759 16.49527 -0.017500 -0.008060 -0.016150 5.16149 13.51733 12.58837 0.002975 -0.023284 0.001044 6.54946 6.24956 12.58837 -0.002975 0.023284 0.001044 3.43402 18.27998 12.59583 -0.010154 0.016649 -0.143285 8.27693 1.48691 12.59583 0.010154 -0.016649 -0.143285 8.75444 1.24317 16.85192 0.063379 -0.037754 -0.007333 2.95651 18.52372 16.85192 -0.063379 0.037754 -0.007333 2.31834 8.27582 20.48221 0.075658 0.053926 -0.003181 9.39261 11.49108 20.48221 -0.075658 -0.053926 -0.003181 9.97964 10.83503 8.75908 0.091842 -0.033565 0.071626 1.73131 8.93187 8.75908 -0.091842 0.033565 0.071626 4.04058 19.64538 13.17200 0.032797 -0.064286 -0.012467 7.67037 0.12151 13.17200 -0.032797 0.064286 -0.012467 7.24696 1.33156 16.46264 0.022968 0.038791 -0.030780 4.46399 18.43533 16.46264 -0.022968 -0.038791 -0.030780 3.64038 8.99251 20.89226 -0.048090 -0.037420 -0.007645 8.07057 10.77439 20.89226 0.048090 0.037420 -0.007645 8.60485 11.29665 8.28738 0.008302 0.065776 -0.005337 3.10610 8.47025 8.28738 -0.008302 -0.065776 -0.005337 7.52528 18.91467 8.96471 -0.097011 -0.031705 0.057875 4.18568 0.85223 8.96471 0.097011 0.031705 0.057875 3.75119 1.42358 20.35496 -0.016555 0.007463 -0.028100 7.95977 18.34332 20.35496 0.016555 -0.007463 -0.028100 6.48997 8.95068 17.03504 -0.036075 -0.007004 0.011932 5.22098 10.81622 17.03504 0.036075 0.007004 0.011932 4.99225 11.08812 12.47240 -0.075018 -0.041011 0.117013 6.71870 8.67878 12.47240 0.075018 0.041011 0.117013 8.83982 18.59785 8.24577 0.041799 -0.097001 -0.038701 2.87113 1.16905 8.24577 -0.041799 0.097001 -0.038701 2.22785 1.14190 20.79999 0.010464 -0.017918 -0.021847 9.48311 18.62500 20.79999 -0.010464 0.017918 -0.021847 7.84619 8.54926 16.36129 0.003852 -0.058337 -0.015375 3.86476 11.21764 16.36129 -0.003852 0.058337 -0.015375 3.95580 10.06139 13.09044 -0.039244 0.000357 -0.044939 7.75515 9.70550 13.09044 0.039244 -0.000357 -0.044939 4.85780 15.96399 8.50184 0.031529 0.001804 0.065899 6.85315 3.80291 8.50184 -0.031529 -0.001804 0.065899 7.00932 4.10083 20.59099 0.030990 0.006512 -0.011771 4.70163 15.66606 20.59099 -0.030990 -0.006512 -0.011771 3.86192 6.01270 16.57350 0.015416 -0.015195 -0.003756 7.84903 13.75420 16.57350 -0.015416 0.015195 -0.003756 7.93440 13.82126 12.54354 -0.022312 0.019478 -0.058615 3.77655 5.94564 12.54354 0.022312 -0.019478 -0.058615 4.93095 16.81510 9.82340 0.038206 -0.054811 -0.011995 6.78000 2.95180 9.82340 -0.038206 0.054811 -0.011995 7.16858 2.86415 19.62807 0.027858 -0.053989 -0.016565 4.54237 16.90275 19.62807 -0.027858 0.053989 -0.016565 4.02688 6.94564 17.83599 0.067171 0.005381 0.022418 7.68407 12.82126 17.83599 -0.067171 -0.005381 0.022418 8.24311 12.81768 11.37194 0.008337 0.046984 -0.005455 3.46784 6.94922 11.37194 -0.008337 -0.046984 -0.005455 8.16425 5.95719 6.37101 0.046516 -0.013789 0.022204 3.54670 13.80971 6.37101 -0.046516 0.013789 0.022204 9.30755 15.95978 14.55404 0.013876 -0.009203 -0.027010 2.40341 3.80712 14.55404 -0.013876 0.009203 -0.027010 9.46005 6.79350 6.76178 -0.004713 0.015328 0.009105 2.25090 12.97340 6.76178 0.004713 -0.015328 0.009105 10.69717 16.69690 14.76520 -0.019710 -0.029558 -0.006118 1.01378 3.07000 14.76520 0.019710 0.029558 -0.006118 ----------------------------------------------------------------------------------- total drift: -0.000003 0.000001 0.080095 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4841273002 eV energy without entropy= -1371.4841273002 energy(sigma->0) = -1371.48412730 d Force = 0.2425637E-01[ 0.168E-01, 0.317E-01] d Energy = 0.2398706E-01 0.269E-03 d Force =-0.5661628E+02[-0.566E+02,-0.566E+02] d Ewald =-0.5661631E+02 0.235E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023987 1 .order -0.024256 -0.031679 -0.016834 (g-gl).g = 0.113E+00 g.g = 0.960E-01 gl.gl = 0.129E+00 g(Force) = 0.960E-01 g(Stress)= 0.000E+00 ortho = 0.195E-02 gamma = 0.87797 trial = 0.32417 opt step = 0.69179 (harmonic = 0.69179) maximal distance =0.02347188 next E = -1371.493942 (d E = -0.03380) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1204601E-03 (-0.6160875E+00) number of electron 1119.9999916 magnetization augmentation part 70.0647920 magnetization free energy = -0.134963728329E+04 energy without entropy= -0.134963728329E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1308744E-01 (-0.1570553E-01) number of electron 1119.9999915 magnetization augmentation part 70.0574482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9771 0.9771 free energy = -0.134965037072E+04 energy without entropy= -0.134965037072E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1113391E-02 (-0.4808886E-03) number of electron 1119.9999915 magnetization augmentation part 70.0619141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 1.0214 1.8207 free energy = -0.134964925733E+04 energy without entropy= -0.134964925733E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2348416E-03 (-0.3448058E-03) number of electron 1119.9999915 magnetization augmentation part 70.0647316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 2.2128 0.9488 0.9488 free energy = -0.134964902249E+04 energy without entropy= -0.134964902249E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4983196E-04 (-0.7088922E-04) number of electron 1119.9999915 magnetization augmentation part 70.0647316 magnetization free energy = -0.134964897266E+04 energy without entropy= -0.134964897266E+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 -39.5662 2 -39.5662 3 -38.0021 4 -38.0021 5 -39.2412 6 -39.2412 7 -37.6259 8 -37.6259 9 -37.9712 10 -37.9712 11 -37.0728 12 -37.0728 13 -36.8373 14 -36.8373 15 -38.5681 16 -38.5681 17 -41.8698 18 -43.8535 19 -43.5586 20 -41.9050 21 -42.3008 22 -42.3008 23 -41.0366 24 -41.0366 25 -42.1614 26 -42.1614 27 -41.0600 28 -41.0600 29 -40.8160 30 -40.8160 31 -42.6698 32 -42.6698 33 -98.0808 34 -98.0808 35 -97.3445 36 -97.3445 37 -96.2828 38 -96.2828 39 -99.0002 40 -99.0002 41 -98.3380 42 -98.3380 43 -96.1893 44 -96.1893 45 -96.8240 46 -96.8240 47 -98.1120 48 -98.1120 49 -97.1767 50 -97.1767 51 -96.3174 52 -96.3174 53 -96.5334 54 -96.5334 55 -95.8222 56 -95.8222 57 -95.8630 58 -95.8630 59 -95.6481 60 -95.6481 61 -94.2394 62 -94.2394 63 -97.1887 64 -97.1887 65 -77.8261 66 -77.8261 67 -75.9620 68 -75.9620 69 -76.3704 70 -76.3704 71 -77.8444 72 -77.8444 73 -77.7087 74 -77.7087 75 -76.7792 76 -76.7792 77 -76.1577 78 -76.1577 79 -78.4516 80 -78.4516 81 -77.5663 82 -77.5663 83 -76.8633 84 -76.8633 85 -75.9467 86 -75.9467 87 -78.5229 88 -78.5229 89 -77.5700 90 -77.5700 91 -77.1242 92 -77.1242 93 -75.4875 94 -75.4875 95 -78.8364 96 -78.8364 97 -78.2543 98 -78.2543 99 -75.5344 100 -75.5344 101 -76.6244 102 -76.6244 103 -77.6291 104 -77.6291 105 -77.9361 106 -77.9361 107 -76.0920 108 -76.0920 109 -76.4446 110 -76.4446 111 -77.8446 112 -77.8446 113 -77.6837 114 -77.6837 115 -76.9255 116 -76.9255 117 -76.0053 118 -76.0053 119 -78.5270 120 -78.5270 121 -77.7198 122 -77.7198 123 -75.6393 124 -75.6393 125 -76.1619 126 -76.1619 127 -77.4386 128 -77.4386 129 -79.6702 130 -79.6702 131 -78.4171 132 -78.4171 133 -79.4090 134 -79.4090 135 -77.6585 136 -77.6585 137 -78.7510 138 -78.7510 139 -76.9947 140 -76.9947 141 -77.5142 142 -77.5142 143 -77.8070 144 -77.8070 145 -77.2990 146 -77.2990 147 -77.8663 148 -77.8663 149 -75.9653 150 -75.9653 151 -79.3833 152 -79.3833 153 -78.6952 154 -78.6952 155 -76.9329 156 -76.9329 157 -77.8103 158 -77.8103 159 -78.1677 160 -78.1677 161 -78.5959 162 -78.5959 163 -77.3022 164 -77.3022 165 -77.2580 166 -77.2580 167 -78.0023 168 -78.0023 169 -78.8758 170 -78.8758 171 -77.6207 172 -77.6207 173 -42.6998 174 -42.6998 175 -41.9048 176 -41.9048 177 -43.2851 178 -43.2851 179 -41.5521 180 -41.5521 181 -42.1926 182 -42.1926 183 -40.5222 184 -40.5222 185 -43.0420 186 -43.0420 187 -41.0542 188 -41.0542 189 -42.3636 190 -42.3636 191 -39.3655 192 -39.3655 193 -40.7806 194 -40.7806 195 -40.7957 196 -40.7957 197 -41.9089 198 -41.9089 199 -41.1385 200 -41.1385 201 -41.1628 202 -41.1628 203 -41.0996 204 -41.0996 205 -40.8294 206 -40.8294 207 -41.1431 208 -41.1431 209 -39.2467 210 -39.2467 211 -42.9450 212 -42.9450 213 -40.5451 214 -40.5451 215 -41.4480 216 -41.4480 217 -39.3440 218 -39.3440 219 -42.9121 220 -42.9121 221 -42.4268 222 -42.4268 223 -40.9950 224 -40.9950 225 -41.2766 226 -41.2766 227 -41.9442 228 -41.9442 229 -42.2040 230 -42.2040 231 -39.8144 232 -39.8144 233 -41.4518 234 -41.4518 235 -41.3217 236 -41.3217 237 -42.1134 238 -42.1134 239 -41.4833 240 -41.4833 241 -40.9429 242 -40.9429 243 -41.2537 244 -41.2537 245 -41.9752 246 -41.9752 247 -40.0277 248 -40.0277 249 -40.4837 250 -40.4837 251 -41.4210 252 -41.4210 253 -42.3448 254 -42.3448 255 -41.1673 256 -41.1673 257 -42.3700 258 -42.3700 259 -40.8720 260 -40.8720 E-fermi : -1.4786 XC(G=0): -5.0729 alpha+bet : -4.2727 Fermi energy: -1.4786185657 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2845 2.00000 2 -32.2845 2.00000 3 -31.9746 2.00000 4 -31.9746 2.00000 5 -31.2926 2.00000 6 -31.2926 2.00000 7 -30.7200 2.00000 8 -30.7200 2.00000 9 -30.7041 2.00000 10 -30.7041 2.00000 11 -30.3580 2.00000 12 -30.3580 2.00000 13 -29.8026 2.00000 14 -29.8026 2.00000 15 -29.5662 2.00000 16 -29.5662 2.00000 17 -27.4973 2.00000 18 -27.4474 2.00000 19 -26.7903 2.00000 20 -26.7454 2.00000 21 -26.5420 2.00000 22 -26.5277 2.00000 23 -26.4726 2.00000 24 -26.4720 2.00000 25 -25.8226 2.00000 26 -25.7520 2.00000 27 -25.2636 2.00000 28 -25.1888 2.00000 29 -24.7412 2.00000 30 -24.6886 2.00000 31 -24.5344 2.00000 32 -24.4903 2.00000 33 -24.2384 2.00000 34 -24.2162 2.00000 35 -24.2071 2.00000 36 -24.1656 2.00000 37 -24.0167 2.00000 38 -23.9744 2.00000 39 -23.4767 2.00000 40 -23.4093 2.00000 41 -23.3997 2.00000 42 -23.3757 2.00000 43 -23.3659 2.00000 44 -23.3579 2.00000 45 -23.3345 2.00000 46 -23.3119 2.00000 47 -23.2660 2.00000 48 -23.2342 2.00000 49 -23.2147 2.00000 50 -23.2131 2.00000 51 -23.1504 2.00000 52 -23.1280 2.00000 53 -23.1035 2.00000 54 -23.0799 2.00000 55 -22.7394 2.00000 56 -22.7265 2.00000 57 -22.7152 2.00000 58 -22.7119 2.00000 59 -22.6990 2.00000 60 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3.05377 0.74991 20.37661 -0.061868 0.051267 0.050597 8.65718 19.01699 20.37661 0.061868 -0.051267 0.050597 7.35775 9.30623 16.74588 0.065748 -0.002231 -0.018634 4.35320 10.46067 16.74588 -0.065748 0.002231 -0.018634 4.36562 10.37535 12.24164 -0.030488 -0.068174 -0.010155 7.34533 9.39155 12.24164 0.030488 0.068174 -0.010155 5.12041 15.92308 9.45426 -0.022535 0.005725 -0.109169 6.59055 3.84382 9.45426 0.022535 -0.005725 -0.109169 6.65047 3.71473 19.77767 -0.033162 0.003495 0.005008 5.06048 16.05217 19.77767 0.033162 -0.003495 0.005008 4.07279 6.00670 17.53189 -0.004331 0.065479 0.050753 7.63817 13.76020 17.53189 0.004331 -0.065479 0.050753 7.84048 13.70410 11.55493 0.032314 -0.021428 0.057469 3.87047 6.06280 11.55493 -0.032314 0.021428 0.057469 8.48421 6.86361 6.60742 0.013334 0.001562 0.012877 3.22675 12.90328 6.60742 -0.013334 -0.001562 0.012877 9.81910 16.76858 14.29497 0.006894 -0.024623 0.030458 1.89185 2.99831 14.29497 -0.006894 0.024623 0.030458 3.96392 18.00011 6.23899 -0.034991 -0.030187 -0.015773 7.74703 1.76678 6.23899 0.034991 0.030187 -0.015773 3.19633 8.23478 14.35608 0.030692 -0.025508 0.036048 8.51463 11.53212 14.35608 -0.030692 0.025508 0.036048 4.63440 19.37698 6.55197 -0.002033 0.048535 0.008358 7.07655 0.38991 6.55197 0.002033 -0.048535 0.008358 3.56466 9.42875 15.29810 0.001045 0.015425 -0.011744 8.14629 10.33815 15.29810 -0.001045 -0.015425 -0.011744 7.93413 8.33622 6.26904 -0.007291 -0.074536 -0.005654 3.77682 11.43068 6.26904 0.007291 0.074536 -0.005654 9.20811 18.22623 14.47792 -0.003867 0.082618 -0.064530 2.50284 1.54067 14.47792 0.003867 -0.082618 -0.064530 8.32167 9.73780 6.83889 0.049015 0.012626 0.034782 3.38928 10.02910 6.83889 -0.049015 -0.012626 0.034782 9.48867 19.56632 15.28349 -0.070544 -0.068178 0.048031 2.22228 0.20058 15.28349 0.070544 0.068178 0.048031 8.73267 14.69230 8.91770 -0.015370 -0.011940 -0.005955 2.97829 5.07459 8.91770 0.015370 0.011940 -0.005955 3.25728 4.95916 20.24885 0.026705 -0.008554 -0.018426 8.45367 14.80773 20.24885 -0.026705 0.008554 -0.018426 7.66244 4.74361 16.89867 0.023078 0.009948 -0.012103 4.04851 15.02329 16.89867 -0.023078 -0.009948 -0.012103 4.35444 14.75490 12.01648 0.076158 -0.102552 -0.075421 7.35651 5.01200 12.01648 -0.076158 0.102552 -0.075421 7.99009 16.02257 8.50435 0.010185 0.027480 0.004450 3.72086 3.74433 8.50435 -0.010185 -0.027480 0.004450 4.37683 3.92210 20.72153 -0.064057 0.029087 -0.101003 7.33412 15.84479 20.72153 0.064057 -0.029087 -0.101003 6.79057 6.00777 16.49653 0.018843 0.011322 -0.024530 4.92038 13.75913 16.49653 -0.018843 -0.011322 -0.024530 5.15954 13.51773 12.58865 0.002140 -0.008301 -0.035480 6.55142 6.24917 12.58865 -0.002140 0.008301 -0.035480 3.43190 18.28425 12.59219 -0.010797 0.003901 -0.137043 8.27906 1.48265 12.59219 0.010797 -0.003901 -0.137043 8.75754 1.24029 16.85508 0.064486 -0.049945 -0.006674 2.95342 18.52661 16.85508 -0.064486 0.049945 -0.006674 2.31933 8.27540 20.47973 0.040558 0.008353 -0.001757 9.39162 11.49150 20.47973 -0.040558 -0.008353 -0.001757 9.98306 10.82974 8.76483 0.116461 -0.021778 0.073984 1.72789 8.93716 8.76483 -0.116461 0.021778 0.073984 4.04788 19.64276 13.17401 0.027361 -0.059793 -0.018675 7.66307 0.12414 13.17401 -0.027361 0.059793 -0.018675 7.25248 1.33416 16.46220 0.011669 0.040578 -0.026618 4.45847 18.43273 16.46220 -0.011669 -0.040578 -0.026618 3.63937 8.99153 20.89127 -0.069016 -0.027461 -0.022949 8.07158 10.77536 20.89127 0.069016 0.027461 -0.022949 8.61279 11.30057 8.28953 0.026158 0.035752 0.001275 3.09817 8.46633 8.28953 -0.026158 -0.035752 0.001275 7.52384 18.91486 8.97057 -0.077493 -0.025645 0.052185 4.18711 0.85204 8.97057 0.077493 0.025645 0.052185 3.74840 1.42777 20.35452 0.012753 0.028710 -0.032244 7.96256 18.33913 20.35452 -0.012753 -0.028710 -0.032244 6.48808 8.95017 17.03705 -0.079395 -0.015298 0.022440 5.22287 10.81672 17.03705 0.079395 0.015298 0.022440 4.98607 11.08668 12.48049 -0.027720 0.014540 0.116918 6.72488 8.68022 12.48049 0.027720 -0.014540 0.116918 8.83733 18.59527 8.24772 0.007004 -0.046649 -0.001687 2.87362 1.17163 8.24772 -0.007004 0.046649 -0.001687 2.22640 1.14358 20.79961 0.021482 -0.027509 -0.028186 9.48455 18.62332 20.79961 -0.021482 0.027509 -0.028186 7.84114 8.54640 16.36209 -0.005665 -0.024678 -0.004158 3.86982 11.22050 16.36209 0.005665 0.024678 -0.004158 3.95944 10.04892 13.08913 -0.051718 0.001608 -0.045249 7.75152 9.71798 13.08913 0.051718 -0.001608 -0.045249 4.86126 15.96508 8.50072 0.039666 -0.001449 0.114341 6.84970 3.80181 8.50072 -0.039666 0.001449 0.114341 7.01273 4.10008 20.58934 0.044433 0.025885 0.026072 4.69822 15.66682 20.58934 -0.044433 -0.025885 0.026072 3.86354 6.01474 16.57345 0.002194 -0.016050 -0.052941 7.84741 13.75215 16.57345 -0.002194 0.016050 -0.052941 7.93445 13.82133 12.54471 -0.023324 0.017091 -0.068745 3.77650 5.94557 12.54471 0.023324 -0.017091 -0.068745 4.93522 16.81546 9.82287 0.028057 -0.006309 0.010413 6.77573 2.95143 9.82287 -0.028057 0.006309 0.010413 7.16853 2.86217 19.62887 0.015481 -0.053248 -0.018462 4.54242 16.90472 19.62887 -0.015481 0.053248 -0.018462 4.03553 6.94795 17.83511 0.062087 -0.032481 0.010599 7.67542 12.81895 17.83511 -0.062087 0.032481 0.010599 8.24428 12.81821 11.37251 0.003298 0.052124 -0.003648 3.46667 6.94868 11.37251 -0.003298 -0.052124 -0.003648 8.16443 5.95512 6.37194 0.041598 -0.020519 0.021170 3.54652 13.81178 6.37194 -0.041598 0.020519 0.021170 9.30754 15.95808 14.54999 0.021991 0.013798 -0.025539 2.40341 3.80881 14.54999 -0.021991 -0.013798 -0.025539 9.45939 6.79182 6.76305 0.002349 0.016140 0.008300 2.25156 12.97507 6.76305 -0.002349 -0.016140 0.008300 10.69689 16.69504 14.76377 -0.015499 -0.023554 -0.001362 1.01406 3.07185 14.76377 0.015499 0.023554 -0.001362 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000001 -0.039393 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.4935497813 eV energy without entropy= -1371.4935497813 energy(sigma->0) = -1371.49354978 d Force = 0.9727489E-02[ 0.365E-03, 0.191E-01] d Energy = 0.9422481E-02 0.305E-03 d Force =-0.6417839E+02[-0.642E+02,-0.642E+02] d Ewald =-0.6417842E+02 0.261E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1597222E-01 (-0.4564021E+00) number of electron 1119.9999916 magnetization augmentation part 70.0547128 magnetization free energy = -0.134966499471E+04 energy without entropy= -0.134966499471E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.9967772E-02 (-0.1145172E-01) number of electron 1119.9999916 magnetization augmentation part 70.0588324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9539 0.9539 free energy = -0.134967496248E+04 energy without entropy= -0.134967496248E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.6750346E-03 (-0.3022584E-03) number of electron 1119.9999916 magnetization augmentation part 70.0567551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4411 1.0237 1.8585 free energy = -0.134967428744E+04 energy without entropy= -0.134967428744E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1033957E-03 (-0.2497937E-03) number of electron 1119.9999916 magnetization augmentation part 70.0547945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 2.0991 0.9482 0.9482 free energy = -0.134967418405E+04 energy without entropy= -0.134967418405E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2355021E-04 (-0.4843237E-04) number of electron 1119.9999916 magnetization augmentation part 70.0547945 magnetization free energy = -0.134967416050E+04 energy without entropy= -0.134967416050E+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 -39.5658 2 -39.5658 3 -38.0043 4 -38.0043 5 -39.2339 6 -39.2339 7 -37.6264 8 -37.6264 9 -37.9707 10 -37.9707 11 -37.0758 12 -37.0758 13 -36.8389 14 -36.8389 15 -38.5606 16 -38.5606 17 -41.8656 18 -43.8451 19 -43.5562 20 -41.9142 21 -42.3083 22 -42.3083 23 -41.0348 24 -41.0348 25 -42.1536 26 -42.1536 27 -41.0653 28 -41.0653 29 -40.8176 30 -40.8176 31 -42.6638 32 -42.6638 33 -98.0869 34 -98.0869 35 -97.3449 36 -97.3449 37 -96.3032 38 -96.3032 39 -98.9963 40 -98.9963 41 -98.3380 42 -98.3380 43 -96.1896 44 -96.1896 45 -96.8282 46 -96.8282 47 -98.1173 48 -98.1173 49 -97.1742 50 -97.1742 51 -96.3175 52 -96.3175 53 -96.5364 54 -96.5364 55 -95.8330 56 -95.8330 57 -95.8498 58 -95.8498 59 -95.6509 60 -95.6509 61 -94.2381 62 -94.2381 63 -97.1864 64 -97.1864 65 -77.8181 66 -77.8181 67 -75.9745 68 -75.9745 69 -76.3617 70 -76.3617 71 -77.8463 72 -77.8463 73 -77.7145 74 -77.7145 75 -76.7866 76 -76.7866 77 -76.1721 78 -76.1721 79 -78.4371 80 -78.4371 81 -77.5694 82 -77.5694 83 -76.8571 84 -76.8571 85 -75.9653 86 -75.9653 87 -78.5061 88 -78.5061 89 -77.5679 90 -77.5679 91 -77.1217 92 -77.1217 93 -75.4937 94 -75.4937 95 -78.8293 96 -78.8293 97 -78.2684 98 -78.2684 99 -75.5490 100 -75.5490 101 -76.6307 102 -76.6307 103 -77.6403 104 -77.6403 105 -77.9283 106 -77.9283 107 -76.0978 108 -76.0978 109 -76.4357 110 -76.4357 111 -77.8516 112 -77.8516 113 -77.6928 114 -77.6928 115 -76.9188 116 -76.9188 117 -76.0246 118 -76.0246 119 -78.5391 120 -78.5391 121 -77.7109 122 -77.7109 123 -75.6240 124 -75.6240 125 -76.1773 126 -76.1773 127 -77.4351 128 -77.4351 129 -79.6693 130 -79.6693 131 -78.4226 132 -78.4226 133 -79.3995 134 -79.3995 135 -77.6611 136 -77.6611 137 -78.7545 138 -78.7545 139 -76.9972 140 -76.9972 141 -77.5162 142 -77.5162 143 -77.8190 144 -77.8190 145 -77.2943 146 -77.2943 147 -77.8724 148 -77.8724 149 -75.9755 150 -75.9755 151 -79.3746 152 -79.3746 153 -78.6934 154 -78.6934 155 -76.9345 156 -76.9345 157 -77.8117 158 -77.8117 159 -78.1604 160 -78.1604 161 -78.5964 162 -78.5964 163 -77.2920 164 -77.2920 165 -77.2554 166 -77.2554 167 -78.0119 168 -78.0119 169 -78.8735 170 -78.8735 171 -77.6185 172 -77.6185 173 -42.6983 174 -42.6983 175 -41.9051 176 -41.9051 177 -43.2832 178 -43.2832 179 -41.5652 180 -41.5652 181 -42.1718 182 -42.1718 183 -40.5339 184 -40.5339 185 -43.0329 186 -43.0329 187 -41.0572 188 -41.0572 189 -42.3666 190 -42.3666 191 -39.3785 192 -39.3785 193 -40.7685 194 -40.7685 195 -40.8448 196 -40.8448 197 -41.9153 198 -41.9153 199 -41.1509 200 -41.1509 201 -41.1700 202 -41.1700 203 -41.0902 204 -41.0902 205 -40.8316 206 -40.8316 207 -41.1408 208 -41.1408 209 -39.2672 210 -39.2672 211 -42.9236 212 -42.9236 213 -40.5490 214 -40.5490 215 -41.4490 216 -41.4490 217 -39.3556 218 -39.3556 219 -42.8935 220 -42.8935 221 -42.4040 222 -42.4040 223 -40.9939 224 -40.9939 225 -41.2688 226 -41.2688 227 -41.9343 228 -41.9343 229 -42.1793 230 -42.1793 231 -39.8301 232 -39.8301 233 -41.4525 234 -41.4525 235 -41.3187 236 -41.3187 237 -42.1356 238 -42.1356 239 -41.4732 240 -41.4732 241 -40.9371 242 -40.9371 243 -41.2757 244 -41.2757 245 -41.9792 246 -41.9792 247 -40.0083 248 -40.0083 249 -40.4874 250 -40.4874 251 -41.4360 252 -41.4360 253 -42.3426 254 -42.3426 255 -41.1692 256 -41.1692 257 -42.3696 258 -42.3696 259 -40.8781 260 -40.8781 E-fermi : -1.4827 XC(G=0): -5.0728 alpha+bet : -4.2727 Fermi energy: -1.4826794196 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2840 2.00000 2 -32.2840 2.00000 3 -31.9678 2.00000 4 -31.9678 2.00000 5 -31.2854 2.00000 6 -31.2854 2.00000 7 -30.7222 2.00000 8 -30.7222 2.00000 9 -30.7035 2.00000 10 -30.7035 2.00000 11 -30.3587 2.00000 12 -30.3587 2.00000 13 -29.8054 2.00000 14 -29.8054 2.00000 15 -29.5681 2.00000 16 -29.5681 2.00000 17 -27.4815 2.00000 18 -27.4323 2.00000 19 -26.7771 2.00000 20 -26.7321 2.00000 21 -26.5427 2.00000 22 -26.5268 2.00000 23 -26.4727 2.00000 24 -26.4716 2.00000 25 -25.8114 2.00000 26 -25.7408 2.00000 27 -25.2548 2.00000 28 -25.1805 2.00000 29 -24.7396 2.00000 30 -24.6867 2.00000 31 -24.5497 2.00000 32 -24.5052 2.00000 33 -24.2347 2.00000 34 -24.2124 2.00000 35 -24.1904 2.00000 36 -24.1484 2.00000 37 -24.0014 2.00000 38 -23.9582 2.00000 39 -23.4598 2.00000 40 -23.4124 2.00000 41 -23.4044 2.00000 42 -23.3728 2.00000 43 -23.3633 2.00000 44 -23.3408 2.00000 45 -23.3285 2.00000 46 -23.2956 2.00000 47 -23.2549 2.00000 48 -23.2334 2.00000 49 -23.2131 2.00000 50 -23.1973 2.00000 51 -23.1533 2.00000 52 -23.1311 2.00000 53 -23.1102 2.00000 54 -23.0870 2.00000 55 -22.7381 2.00000 56 -22.7375 2.00000 57 -22.7278 2.00000 58 -22.7157 2.00000 59 -22.7016 2.00000 60 -22.6742 2.00000 61 -22.6187 2.00000 62 -22.6076 2.00000 63 -22.5825 2.00000 64 -22.5671 2.00000 65 -22.4932 2.00000 66 -22.4781 2.00000 67 -22.4702 2.00000 68 -22.4432 2.00000 69 -22.4306 2.00000 70 -22.4139 2.00000 71 -22.4121 2.00000 72 -22.4016 2.00000 73 -22.3897 2.00000 74 -22.3372 2.00000 75 -22.3112 2.00000 76 -22.2945 2.00000 77 -22.2764 2.00000 78 -22.2745 2.00000 79 -22.2705 2.00000 80 -22.2636 2.00000 81 -22.2122 2.00000 82 -22.2097 2.00000 83 -22.1998 2.00000 84 -22.1801 2.00000 85 -22.1648 2.00000 86 -22.1642 2.00000 87 -22.0726 2.00000 88 -22.0554 2.00000 89 -21.9547 2.00000 90 -21.9536 2.00000 91 -21.9145 2.00000 92 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0.047238 3.75639 19.07853 16.70960 -0.007188 -0.013361 0.047238 2.77980 9.15423 20.41436 0.049069 0.024323 -0.031696 8.93116 10.61266 20.41436 -0.049069 -0.024323 -0.031696 9.08990 10.48523 8.56391 0.012583 0.040750 0.004320 2.62105 9.28166 8.56391 -0.012583 -0.040750 0.004320 8.40267 19.29713 8.78432 -0.025693 -0.074447 -0.029583 3.30829 0.46976 8.78432 0.025693 0.074447 -0.029583 3.05290 0.75254 20.37747 -0.036577 0.027053 0.028333 8.65805 19.01435 20.37747 0.036577 -0.027053 0.028333 7.35583 9.30567 16.74615 0.026421 -0.035681 -0.012176 4.35512 10.46123 16.74615 -0.026421 0.035681 -0.012176 4.36671 10.37108 12.24199 -0.018404 -0.050079 -0.003213 7.34424 9.39582 12.24199 0.018404 0.050079 -0.003213 5.12116 15.92357 9.45335 0.016647 -0.023773 -0.033619 6.58980 3.84333 9.45335 -0.016647 0.023773 -0.033619 6.64963 3.71319 19.77909 -0.010253 -0.042224 -0.004164 5.06132 16.05371 19.77909 0.010253 0.042224 -0.004164 4.07448 6.00846 17.53144 0.002026 0.026175 0.033826 7.63647 13.75844 17.53144 -0.002026 -0.026175 0.033826 7.84123 13.70402 11.55638 -0.002553 0.009608 0.006938 3.86972 6.06288 11.55638 0.002553 -0.009608 0.006938 8.48397 6.86193 6.60845 -0.003589 0.005052 0.015477 3.22698 12.90497 6.60845 0.003589 -0.005052 0.015477 9.81862 16.76895 14.29553 -0.004202 -0.025581 0.006837 1.89233 2.99795 14.29553 0.004202 0.025581 0.006837 3.96296 18.00022 6.23834 -0.023139 -0.022801 -0.007331 7.74799 1.76668 6.23834 0.023139 0.022801 -0.007331 3.19772 8.23509 14.35759 0.030569 -0.019581 0.038549 8.51323 11.53180 14.35759 -0.030569 0.019581 0.038549 4.63381 19.37960 6.55153 -0.010147 0.029883 0.005844 7.07714 0.38729 6.55153 0.010147 -0.029883 0.005844 3.56910 9.43156 15.29462 0.009689 0.023010 0.017527 8.14185 10.33533 15.29462 -0.009689 -0.023010 0.017527 7.93376 8.33445 6.26966 -0.015407 -0.024893 -0.002703 3.77719 11.43245 6.26966 0.015407 0.024893 -0.002703 9.20914 18.22881 14.47350 -0.004875 0.057152 -0.050252 2.50182 1.53809 14.47350 0.004875 -0.057152 -0.050252 8.32255 9.73731 6.83973 0.046050 0.010079 0.035440 3.38840 10.02958 6.83973 -0.046050 -0.010079 0.035440 9.48709 19.56429 15.28675 -0.066930 -0.066230 0.046176 2.22386 0.20261 15.28675 0.066930 0.066230 0.046176 8.73184 14.69124 8.91687 -0.010972 -0.011070 -0.007284 2.97911 5.07566 8.91687 0.010972 0.011070 -0.007284 3.25820 4.95797 20.24855 0.018546 0.001540 -0.008572 8.45275 14.80892 20.24855 -0.018546 -0.001540 -0.008572 7.66545 4.74217 16.89826 -0.001385 0.030578 0.000456 4.04551 15.02472 16.89826 0.001385 -0.030578 0.000456 4.35443 14.75364 12.01448 -0.000511 -0.010774 -0.037819 7.35652 5.01326 12.01448 0.000511 0.010774 -0.037819 7.99105 16.02263 8.50515 0.011081 0.034359 -0.005323 3.71991 3.74427 8.50515 -0.011081 -0.034359 -0.005323 4.37825 3.92387 20.72258 -0.039065 0.012922 -0.059577 7.33270 15.84303 20.72258 0.039065 -0.012922 -0.059577 6.79233 6.00666 16.49724 0.019445 0.008959 -0.022940 4.91862 13.76024 16.49724 -0.019445 -0.008959 -0.022940 5.15797 13.51795 12.58841 -0.010566 0.020960 -0.080484 6.55298 6.24895 12.58841 0.010566 -0.020960 -0.080484 3.43003 18.28777 12.58747 -0.013753 -0.026247 -0.118786 8.28093 1.47913 12.58747 0.013753 0.026247 -0.118786 8.76089 1.23730 16.85757 0.043724 -0.069225 -0.010217 2.95006 18.52960 16.85757 -0.043724 0.069225 -0.010217 2.32066 8.27516 20.47769 0.003168 -0.032802 -0.004719 9.39029 11.49173 20.47769 -0.003168 0.032802 -0.004719 9.98735 10.82515 8.77047 0.053493 -0.040249 0.057553 1.72361 8.94175 8.77047 -0.053493 0.040249 0.057553 4.05418 19.63985 13.17542 0.036910 -0.048416 0.005541 7.65678 0.12705 13.17542 -0.036910 0.048416 0.005541 7.25713 1.33680 16.46150 0.018142 0.027304 -0.020843 4.45383 18.43009 16.46150 -0.018142 -0.027304 -0.020843 3.63766 8.99039 20.89018 -0.060922 -0.015687 -0.023844 8.07329 10.77651 20.89018 0.060922 0.015687 -0.023844 8.61959 11.30421 8.29130 0.046962 0.006680 0.009365 3.09136 8.46268 8.29130 -0.046962 -0.006680 0.009365 7.52167 18.91468 8.97602 0.003317 0.006138 0.031642 4.18928 0.85222 8.97602 -0.003317 -0.006138 0.031642 3.74629 1.43154 20.35374 0.012887 0.031804 -0.031190 7.96467 18.33535 20.35374 -0.012887 -0.031804 -0.031190 6.48552 8.94956 17.03897 -0.045286 0.006321 0.012076 5.22543 10.81733 17.03897 0.045286 -0.006321 0.012076 4.98068 11.08570 12.48859 -0.026984 0.016426 0.098262 6.73028 8.68120 12.48859 0.026984 -0.016426 0.098262 8.83539 18.59256 8.24928 -0.033045 0.012660 0.040215 2.87557 1.17434 8.24928 0.033045 -0.012660 0.040215 2.22550 1.14460 20.79894 -0.000240 -0.009714 -0.009075 9.48545 18.62230 20.79894 0.000240 0.009714 -0.009075 7.83694 8.54374 16.36268 -0.006831 -0.005710 0.000786 3.87401 11.22315 16.36268 0.006831 0.005710 0.000786 3.96173 10.03878 13.08749 -0.071185 -0.008774 -0.029541 7.74922 9.72812 13.08749 0.071185 0.008774 -0.029541 4.86458 15.96596 8.50127 0.013847 0.005028 0.037415 6.84637 3.80094 8.50127 -0.013847 -0.005028 0.037415 7.01608 4.09979 20.58833 0.044476 0.025340 0.023668 4.69487 15.66711 20.58833 -0.044476 -0.025340 0.023668 3.86489 6.01620 16.57273 0.002655 -0.011859 -0.038038 7.84606 13.75070 16.57273 -0.002655 0.011859 -0.038038 7.93419 13.82160 12.54479 -0.015524 0.016579 -0.020457 3.77676 5.94529 12.54479 0.015524 -0.016579 -0.020457 4.93907 16.81568 9.82257 0.018450 0.020684 0.017674 6.77188 2.95122 9.82257 -0.018450 -0.020684 0.017674 7.16869 2.85988 19.62928 -0.008134 -0.012912 -0.012285 4.54226 16.90702 19.62928 0.008134 0.012912 -0.012285 4.04338 6.94941 17.83453 0.053211 -0.001475 0.013409 7.66758 12.81749 17.83453 -0.053211 0.001475 0.013409 8.24527 12.81932 11.37292 0.012974 0.025088 -0.004791 3.46568 6.94758 11.37292 -0.012974 -0.025088 -0.004791 8.16511 5.95317 6.37297 0.036542 -0.022005 0.019415 3.54584 13.81373 6.37297 -0.036542 0.022005 0.019415 9.30782 15.95688 14.54635 0.016912 0.012583 -0.016951 2.40313 3.81002 14.54635 -0.016912 -0.012583 -0.016951 9.45888 6.79066 6.76420 0.016194 0.018560 0.009045 2.25208 12.97623 6.76420 -0.016194 -0.018560 0.009045 10.69646 16.69323 14.76258 0.000781 -0.020286 0.009006 1.01449 3.07367 14.76258 -0.000781 0.020286 0.009006 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000001 -0.008401 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5190946611 eV energy without entropy= -1371.5190946611 energy(sigma->0) = -1371.51909466 d Force = 0.2577037E-01[ 0.196E-01, 0.319E-01] d Energy = 0.2554488E-01 0.225E-03 d Force =-0.2900991E+02[-0.290E+02,-0.290E+02] d Ewald =-0.2900991E+02 0.267E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025545 1 .order -0.025770 -0.031916 -0.019624 (g-gl).g = 0.108E+00 g.g = 0.119E+00 gl.gl = 0.960E-01 g(Force) = 0.119E+00 g(Stress)= 0.000E+00 ortho = 0.992E-03 gamma = 1.12346 trial = 0.26658 opt step = 0.69219 (harmonic = 0.69219) maximal distance =0.02633131 next E = -1371.534986 (d E = -0.04144) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.8505601E-02 (-0.1163305E+01) number of electron 1119.9999915 magnetization augmentation part 70.0426191 magnetization free energy = -0.134966567845E+04 energy without entropy= -0.134966567845E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2547478E-01 (-0.2920723E-01) number of electron 1119.9999914 magnetization augmentation part 70.0500360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9510 0.9510 free energy = -0.134969115323E+04 energy without entropy= -0.134969115323E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1740830E-02 (-0.7724286E-03) number of electron 1119.9999914 magnetization augmentation part 70.0461667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4384 1.0224 1.8543 free energy = -0.134968941240E+04 energy without entropy= -0.134968941240E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2997387E-03 (-0.6429275E-03) number of electron 1119.9999915 magnetization augmentation part 70.0426640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3322 2.1067 0.9450 0.9450 free energy = -0.134968911266E+04 energy without entropy= -0.134968911266E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.6602252E-04 (-0.1237221E-03) number of electron 1119.9999914 magnetization augmentation part 70.0437679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 2.3983 1.0595 1.0595 0.8104 free energy = -0.134968904664E+04 energy without entropy= -0.134968904664E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1618014E-04 (-0.2942760E-04) number of electron 1119.9999914 magnetization augmentation part 70.0437679 magnetization free energy = -0.134968906282E+04 energy without entropy= -0.134968906282E+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 -39.5682 2 -39.5682 3 -38.0080 4 -38.0080 5 -39.2240 6 -39.2240 7 -37.6257 8 -37.6257 9 -37.9708 10 -37.9708 11 -37.0784 12 -37.0784 13 -36.8366 14 -36.8366 15 -38.5499 16 -38.5499 17 -41.8600 18 -43.8326 19 -43.5548 20 -41.9250 21 -42.3248 22 -42.3248 23 -41.0312 24 -41.0312 25 -42.1441 26 -42.1441 27 -41.0783 28 -41.0783 29 -40.8130 30 -40.8130 31 -42.6532 32 -42.6532 33 -98.0971 34 -98.0971 35 -97.3453 36 -97.3453 37 -96.3244 38 -96.3244 39 -98.9888 40 -98.9888 41 -98.3381 42 -98.3381 43 -96.1960 44 -96.1960 45 -96.8270 46 -96.8270 47 -98.1237 48 -98.1237 49 -97.1726 50 -97.1726 51 -96.3175 52 -96.3175 53 -96.5435 54 -96.5435 55 -95.8489 56 -95.8489 57 -95.8308 58 -95.8308 59 -95.6545 60 -95.6545 61 -94.2325 62 -94.2325 63 -97.1841 64 -97.1841 65 -77.8047 66 -77.8047 67 -75.9961 68 -75.9961 69 -76.3400 70 -76.3400 71 -77.8494 72 -77.8494 73 -77.7254 74 -77.7254 75 -76.8007 76 -76.8007 77 -76.1913 78 -76.1913 79 -78.4140 80 -78.4140 81 -77.5767 82 -77.5767 83 -76.8480 84 -76.8480 85 -75.9905 86 -75.9905 87 -78.4797 88 -78.4797 89 -77.5668 90 -77.5668 91 -77.1195 92 -77.1195 93 -75.4965 94 -75.4965 95 -78.8180 96 -78.8180 97 -78.2937 98 -78.2937 99 -75.5712 100 -75.5712 101 -76.6389 102 -76.6389 103 -77.6558 104 -77.6558 105 -77.9195 106 -77.9195 107 -76.1080 108 -76.1080 109 -76.4182 110 -76.4182 111 -77.8611 112 -77.8611 113 -77.7097 114 -77.7097 115 -76.9106 116 -76.9106 117 -76.0510 118 -76.0510 119 -78.5602 120 -78.5602 121 -77.7002 122 -77.7002 123 -75.6052 124 -75.6052 125 -76.1950 126 -76.1950 127 -77.4304 128 -77.4304 129 -79.6697 130 -79.6697 131 -78.4284 132 -78.4284 133 -79.3839 134 -79.3839 135 -77.6680 136 -77.6680 137 -78.7620 138 -78.7620 139 -76.9993 140 -76.9993 141 -77.5182 142 -77.5182 143 -77.8391 144 -77.8391 145 -77.2874 146 -77.2874 147 -77.8829 148 -77.8829 149 -75.9892 150 -75.9892 151 -79.3605 152 -79.3605 153 -78.6944 154 -78.6944 155 -76.9390 156 -76.9390 157 -77.8102 158 -77.8102 159 -78.1484 160 -78.1484 161 -78.5998 162 -78.5998 163 -77.2755 164 -77.2755 165 -77.2492 166 -77.2492 167 -78.0273 168 -78.0273 169 -78.8710 170 -78.8710 171 -77.6139 172 -77.6139 173 -42.6972 174 -42.6972 175 -41.9014 176 -41.9014 177 -43.2814 178 -43.2814 179 -41.5813 180 -41.5813 181 -42.1388 182 -42.1388 183 -40.5526 184 -40.5526 185 -43.0176 186 -43.0176 187 -41.0624 188 -41.0624 189 -42.3743 190 -42.3743 191 -39.3966 192 -39.3966 193 -40.7475 194 -40.7475 195 -40.9285 196 -40.9285 197 -41.9288 198 -41.9288 199 -41.1694 200 -41.1694 201 -41.1808 202 -41.1808 203 -41.0766 204 -41.0766 205 -40.8353 206 -40.8353 207 -41.1384 208 -41.1384 209 -39.2947 210 -39.2947 211 -42.8868 212 -42.8868 213 -40.5556 214 -40.5556 215 -41.4522 216 -41.4522 217 -39.3702 218 -39.3702 219 -42.8624 220 -42.8624 221 -42.3711 222 -42.3711 223 -40.9977 224 -40.9977 225 -41.2495 226 -41.2495 227 -41.9142 228 -41.9142 229 -42.1444 230 -42.1444 231 -39.8604 232 -39.8604 233 -41.4475 234 -41.4475 235 -41.3103 236 -41.3103 237 -42.1756 238 -42.1756 239 -41.4559 240 -41.4559 241 -40.9251 242 -40.9251 243 -41.3124 244 -41.3124 245 -41.9891 246 -41.9891 247 -39.9782 248 -39.9782 249 -40.4891 250 -40.4891 251 -41.4615 252 -41.4615 253 -42.3405 254 -42.3405 255 -41.1708 256 -41.1708 257 -42.3706 258 -42.3706 259 -40.8865 260 -40.8865 E-fermi : -1.4897 XC(G=0): -5.0737 alpha+bet : -4.2727 Fermi energy: -1.4897094793 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2863 2.00000 2 -32.2863 2.00000 3 -31.9586 2.00000 4 -31.9586 2.00000 5 -31.2753 2.00000 6 -31.2753 2.00000 7 -30.7257 2.00000 8 -30.7257 2.00000 9 -30.7036 2.00000 10 -30.7036 2.00000 11 -30.3584 2.00000 12 -30.3584 2.00000 13 -29.8077 2.00000 14 -29.8077 2.00000 15 -29.5661 2.00000 16 -29.5661 2.00000 17 -27.4570 2.00000 18 -27.4091 2.00000 19 -26.7583 2.00000 20 -26.7129 2.00000 21 -26.5425 2.00000 22 -26.5271 2.00000 23 -26.4726 2.00000 24 -26.4717 2.00000 25 -25.7952 2.00000 26 -25.7244 2.00000 27 -25.2349 2.00000 28 -25.1616 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-0.028625 4.99197 14.02061 11.73299 0.123626 -0.161871 0.075104 6.71898 5.74628 11.73299 -0.123626 0.161871 0.075104 3.61653 19.23973 12.37848 -0.007805 0.012621 -0.071477 8.09442 0.52716 12.37848 0.007805 -0.012621 -0.071477 7.95649 0.68714 16.71145 0.038257 0.065541 0.049290 3.75446 19.07975 16.71145 -0.038257 -0.065541 0.049290 2.77853 9.15356 20.41053 0.106084 0.059551 0.009015 8.93243 10.61334 20.41053 -0.106084 -0.059551 0.009015 9.09286 10.48484 8.56664 0.081898 0.128511 0.002404 2.61809 9.28205 8.56664 -0.081898 -0.128511 0.002404 8.40153 19.29728 8.78834 -0.110666 -0.217171 -0.083560 3.30942 0.46961 8.78834 0.110666 0.217171 -0.083560 3.05152 0.75675 20.37884 0.008477 -0.016501 -0.009347 8.65943 19.01015 20.37884 -0.008477 0.016501 -0.009347 7.35276 9.30477 16.74658 -0.027016 -0.098932 -0.017849 4.35819 10.46212 16.74658 0.027016 0.098932 -0.017849 4.36845 10.36425 12.24256 0.021375 -0.006024 0.027678 7.34250 9.40264 12.24256 -0.021375 0.006024 0.027678 5.12235 15.92435 9.45191 0.081329 -0.070134 0.090971 6.58860 3.84255 9.45191 -0.081329 0.070134 0.090971 6.64830 3.71072 19.78136 0.028690 -0.091927 -0.020990 5.06266 16.05617 19.78136 -0.028690 0.091927 -0.020990 4.07718 6.01127 17.53073 0.012977 -0.023840 0.009580 7.63377 13.75562 17.53073 -0.012977 0.023840 0.009580 7.84243 13.70390 11.55870 -0.048765 0.054488 -0.074887 3.86852 6.06300 11.55870 0.048765 -0.054488 -0.074887 8.48360 6.85924 6.61008 -0.024977 0.016563 0.007929 3.22735 12.90766 6.61008 0.024977 -0.016563 0.007929 9.81786 16.76954 14.29643 -0.025573 -0.029250 -0.028916 1.89309 2.99736 14.29643 0.025573 0.029250 -0.028916 3.96141 18.00038 6.23731 -0.004540 -0.010757 0.005989 7.74954 1.76651 6.23731 0.004540 0.010757 0.005989 3.19994 8.23560 14.36001 0.030425 -0.008083 0.042759 8.51101 11.53130 14.36001 -0.030425 0.008083 0.042759 4.63288 19.38378 6.55083 -0.025223 -0.000127 0.000429 7.07807 0.38311 6.55083 0.025223 0.000127 0.000429 3.57619 9.43606 15.28906 0.024045 0.034806 0.064250 8.13476 10.33084 15.28906 -0.024045 -0.034806 0.064250 7.93317 8.33162 6.27066 -0.027949 0.053677 0.001528 3.77778 11.43528 6.27066 0.027949 -0.053677 0.001528 9.21077 18.23293 14.46643 -0.006267 0.018815 -0.027657 2.50018 1.53397 14.46643 0.006267 -0.018815 -0.027657 8.32395 9.73654 6.84107 0.041827 0.006238 0.036598 3.38700 10.03036 6.84107 -0.041827 -0.006238 0.036598 9.48457 19.56105 15.29197 -0.062665 -0.064327 0.040526 2.22638 0.20585 15.29197 0.062665 0.064327 0.040526 8.73053 14.68954 8.91553 -0.003591 -0.009930 -0.009816 2.98042 5.07736 8.91553 0.003591 0.009930 -0.009816 3.25966 4.95607 20.24806 0.003743 0.018896 0.007478 8.45129 14.81083 20.24806 -0.003743 -0.018896 0.007478 7.67024 4.73989 16.89762 -0.040589 0.064060 0.020766 4.04071 15.02701 16.89762 0.040589 -0.064060 0.020766 4.35442 14.75163 12.01128 -0.129958 0.143681 0.025148 7.35653 5.01527 12.01128 0.129958 -0.143681 0.025148 7.99257 16.02272 8.50644 0.012501 0.045755 -0.021810 3.71838 3.74418 8.50644 -0.012501 -0.045755 -0.021810 4.38052 3.92669 20.72426 0.001764 -0.012311 0.007491 7.33043 15.84021 20.72426 -0.001764 0.012311 0.007491 6.79514 6.00489 16.49838 0.020967 0.005170 -0.019940 4.91581 13.76201 16.49838 -0.020967 -0.005170 -0.019940 5.15548 13.51829 12.58804 -0.030919 0.066696 -0.149807 6.55548 6.24860 12.58804 0.030919 -0.066696 -0.149807 3.42704 18.29340 12.57992 -0.017535 -0.068683 -0.091050 8.28391 1.47350 12.57992 0.017535 0.068683 -0.091050 8.76624 1.23253 16.86154 0.010311 -0.099452 -0.016245 2.94471 18.53437 16.86154 -0.010311 0.099452 -0.016245 2.32278 8.27479 20.47443 -0.055461 -0.097266 -0.010731 9.38817 11.49211 20.47443 0.055461 0.097266 -0.010731 9.99419 10.81783 8.77947 -0.048633 -0.068569 0.029772 1.71677 8.94907 8.77947 0.048633 0.068569 0.029772 4.06423 19.63520 13.17766 0.050864 -0.032683 0.042008 7.64672 0.13170 13.17766 -0.050864 0.032683 0.042008 7.26454 1.34102 16.46038 0.030349 0.004714 -0.011544 4.44641 18.42588 16.46038 -0.030349 -0.004714 -0.011544 3.63493 8.98856 20.88843 -0.048624 0.003017 -0.026175 8.07602 10.77834 20.88843 0.048624 -0.003017 -0.026175 8.63045 11.31004 8.29413 0.080595 -0.043030 0.022652 3.08050 8.45686 8.29413 -0.080595 0.043030 0.022652 7.51821 18.91439 8.98471 0.130309 0.056556 -0.001350 4.19274 0.85250 8.98471 -0.130309 -0.056556 -0.001350 3.74292 1.43758 20.35249 0.012801 0.039004 -0.029625 7.96804 18.32932 20.35249 -0.012801 -0.039004 -0.029625 6.48144 8.94859 17.04205 0.008664 0.041698 -0.004483 5.22951 10.81831 17.04205 -0.008664 -0.041698 -0.004483 4.97207 11.08413 12.50151 -0.032999 0.010988 0.065910 6.73889 8.68276 12.50151 0.032999 -0.010988 0.065910 8.83229 18.58824 8.25177 -0.095269 0.105044 0.104779 2.87867 1.17866 8.25177 0.095269 -0.105044 0.104779 2.22406 1.14622 20.79788 -0.037631 0.020308 0.022132 9.48689 18.62068 20.79788 0.037631 -0.020308 0.022132 7.83025 8.53951 16.36363 -0.008509 0.024893 0.009470 3.88071 11.22739 16.36363 0.008509 -0.024893 0.009470 3.96540 10.02259 13.08487 -0.100307 -0.024351 -0.006877 7.74555 9.74431 13.08487 0.100307 0.024351 -0.006877 4.86989 15.96736 8.50216 -0.027438 0.015733 -0.088699 6.84106 3.79954 8.50216 0.027438 -0.015733 -0.088699 7.02142 4.09934 20.58673 0.044207 0.024922 0.018028 4.68953 15.66756 20.58673 -0.044207 -0.024922 0.018028 3.86704 6.01853 16.57157 0.003609 -0.004348 -0.013587 7.84391 13.74837 16.57157 -0.003609 0.004348 -0.013587 7.93377 13.82205 12.54491 -0.002880 0.015898 0.058572 3.77718 5.94485 12.54491 0.002880 -0.015898 0.058572 4.94521 16.81602 9.82209 0.003875 0.063438 0.028701 6.76575 2.95088 9.82209 -0.003875 -0.063438 0.028701 7.16895 2.85622 19.62994 -0.045287 0.051885 -0.003122 4.54201 16.91068 19.62994 0.045287 -0.051885 -0.003122 4.05591 6.95174 17.83361 0.039513 0.047642 0.017051 7.65505 12.81515 17.83361 -0.039513 -0.047642 0.017051 8.24685 12.82108 11.37359 0.029523 -0.018988 -0.006804 3.46410 6.94581 11.37359 -0.029523 0.018988 -0.006804 8.16620 5.95006 6.37462 0.028581 -0.023842 0.016154 3.54475 13.81684 6.37462 -0.028581 0.023842 0.016154 9.30826 15.95496 14.54056 0.009249 0.011726 -0.003728 2.40269 3.81193 14.54056 -0.009249 -0.011726 -0.003728 9.45806 6.78881 6.76602 0.037939 0.022530 0.009948 2.25289 12.97808 6.76602 -0.037939 -0.022530 0.009948 10.69577 16.69033 14.76069 0.026810 -0.015505 0.024511 1.01518 3.07657 14.76069 -0.026810 0.015505 0.024511 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000001 0.110599 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5344398719 eV energy without entropy= -1371.5344398719 energy(sigma->0) = -1371.53443987 d Force = 0.1527026E-01[-0.791E-03, 0.313E-01] d Energy = 0.1534521E-01-0.750E-04 d Force =-0.4627033E+02[-0.462E+02,-0.463E+02] d Ewald =-0.4627032E+02-0.114E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9384847E-02 (-0.7304596E+00) number of electron 1119.9999921 magnetization augmentation part 70.0331325 magnetization free energy = -0.134969843148E+04 energy without entropy= -0.134969843148E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1607106E-01 (-0.1821923E-01) number of electron 1119.9999921 magnetization augmentation part 70.0398437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9884 0.9884 free energy = -0.134971450255E+04 energy without entropy= -0.134971450255E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1218801E-02 (-0.4584847E-03) number of electron 1119.9999921 magnetization augmentation part 70.0356365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5654 1.0335 2.0972 free energy = -0.134971328375E+04 energy without entropy= -0.134971328375E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2802894E-03 (-0.3868007E-03) number of electron 1119.9999921 magnetization augmentation part 70.0323727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 2.2948 0.9563 0.9563 free energy = -0.134971300346E+04 energy without entropy= -0.134971300346E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3260808E-04 (-0.7906499E-04) number of electron 1119.9999921 magnetization augmentation part 70.0323727 magnetization free energy = -0.134971297085E+04 energy without entropy= -0.134971297085E+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 -39.5612 2 -39.5612 3 -38.0150 4 -38.0150 5 -39.2071 6 -39.2071 7 -37.6216 8 -37.6216 9 -37.9759 10 -37.9759 11 -37.0852 12 -37.0852 13 -36.8417 14 -36.8417 15 -38.5471 16 -38.5471 17 -41.8627 18 -43.8277 19 -43.5178 20 -41.9199 21 -42.3224 22 -42.3224 23 -41.0464 24 -41.0464 25 -42.1454 26 -42.1454 27 -41.0883 28 -41.0883 29 -40.8127 30 -40.8127 31 -42.6573 32 -42.6573 33 -98.1092 34 -98.1092 35 -97.3551 36 -97.3551 37 -96.3516 38 -96.3516 39 -98.9878 40 -98.9878 41 -98.3398 42 -98.3398 43 -96.1915 44 -96.1915 45 -96.8344 46 -96.8344 47 -98.1284 48 -98.1284 49 -97.1702 50 -97.1702 51 -96.3178 52 -96.3178 53 -96.5371 54 -96.5371 55 -95.8507 56 -95.8507 57 -95.8389 58 -95.8389 59 -95.6570 60 -95.6570 61 -94.2406 62 -94.2406 63 -97.1783 64 -97.1783 65 -77.8142 66 -77.8142 67 -76.0036 68 -76.0036 69 -76.3700 70 -76.3700 71 -77.8502 72 -77.8502 73 -77.7375 74 -77.7375 75 -76.8023 76 -76.8023 77 -76.1898 78 -76.1898 79 -78.4287 80 -78.4287 81 -77.5839 82 -77.5839 83 -76.8577 84 -76.8577 85 -75.9844 86 -75.9844 87 -78.4816 88 -78.4816 89 -77.5834 90 -77.5834 91 -77.1109 92 -77.1109 93 -75.5375 94 -75.5375 95 -78.8113 96 -78.8113 97 -78.2523 98 -78.2523 99 -75.5433 100 -75.5433 101 -76.6270 102 -76.6270 103 -77.6488 104 -77.6488 105 -77.9295 106 -77.9295 107 -76.1199 108 -76.1199 109 -76.4288 110 -76.4288 111 -77.8695 112 -77.8695 113 -77.7142 114 -77.7142 115 -76.9341 116 -76.9341 117 -76.0947 118 -76.0947 119 -78.5373 120 -78.5373 121 -77.7176 122 -77.7176 123 -75.6114 124 -75.6114 125 -76.1789 126 -76.1789 127 -77.4421 128 -77.4421 129 -79.6539 130 -79.6539 131 -78.4254 132 -78.4254 133 -79.3763 134 -79.3763 135 -77.6838 136 -77.6838 137 -78.7561 138 -78.7561 139 -77.0116 140 -77.0116 141 -77.5276 142 -77.5276 143 -77.8485 144 -77.8485 145 -77.2909 146 -77.2909 147 -77.8931 148 -77.8931 149 -76.0067 150 -76.0067 151 -79.3580 152 -79.3580 153 -78.6977 154 -78.6977 155 -76.9297 156 -76.9297 157 -77.8079 158 -77.8079 159 -78.1373 160 -78.1373 161 -78.5962 162 -78.5962 163 -77.2811 164 -77.2811 165 -77.2452 166 -77.2452 167 -78.0318 168 -78.0318 169 -78.8608 170 -78.8608 171 -77.6173 172 -77.6173 173 -42.6723 174 -42.6723 175 -41.9051 176 -41.9051 177 -43.2734 178 -43.2734 179 -41.5679 180 -41.5679 181 -42.1302 182 -42.1302 183 -40.5767 184 -40.5767 185 -42.9955 186 -42.9955 187 -41.0813 188 -41.0813 189 -42.3734 190 -42.3734 191 -39.4212 192 -39.4212 193 -40.7624 194 -40.7624 195 -40.9328 196 -40.9328 197 -41.9118 198 -41.9118 199 -41.1890 200 -41.1890 201 -41.1886 202 -41.1886 203 -41.1163 204 -41.1163 205 -40.8328 206 -40.8328 207 -41.1603 208 -41.1603 209 -39.2868 210 -39.2868 211 -42.8954 212 -42.8954 213 -40.5527 214 -40.5527 215 -41.4583 216 -41.4583 217 -39.4143 218 -39.4143 219 -42.8700 220 -42.8700 221 -42.4032 222 -42.4032 223 -40.9837 224 -40.9837 225 -41.2439 226 -41.2439 227 -41.8977 228 -41.8977 229 -42.1711 230 -42.1711 231 -39.8501 232 -39.8501 233 -41.4593 234 -41.4593 235 -41.2970 236 -41.2970 237 -42.1647 238 -42.1647 239 -41.4412 240 -41.4412 241 -40.9124 242 -40.9124 243 -41.3128 244 -41.3128 245 -41.9751 246 -41.9751 247 -39.9946 248 -39.9946 249 -40.4766 250 -40.4766 251 -41.4619 252 -41.4619 253 -42.3298 254 -42.3298 255 -41.1837 256 -41.1837 257 -42.3544 258 -42.3544 259 -40.8845 260 -40.8845 E-fermi : -1.4965 XC(G=0): -5.0760 alpha+bet : -4.2727 Fermi energy: -1.4965029280 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2793 2.00000 2 -32.2793 2.00000 3 -31.9423 2.00000 4 -31.9423 2.00000 5 -31.2726 2.00000 6 -31.2726 2.00000 7 -30.7326 2.00000 8 -30.7326 2.00000 9 -30.7088 2.00000 10 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0.077356 -0.033515 3.05063 0.75959 20.37971 0.046867 -0.006549 -0.034764 8.66032 19.00731 20.37971 -0.046867 0.006549 -0.034764 7.35008 9.30258 16.74662 -0.045215 -0.062151 -0.002092 4.36087 10.46432 16.74662 0.045215 0.062151 -0.002092 4.37006 10.35913 12.24340 0.035657 -0.011140 0.045487 7.34089 9.40777 12.24340 -0.035657 0.011140 0.045487 5.12450 15.92384 9.45226 0.049609 -0.014861 0.079572 6.58646 3.84306 9.45226 -0.049609 0.014861 0.079572 6.64775 3.70748 19.78270 0.034076 -0.032662 0.030863 5.06320 16.05941 19.78270 -0.034076 0.032662 0.030863 4.07937 6.01298 17.53035 0.019072 -0.022749 -0.007903 7.63158 13.75392 17.53035 -0.019072 0.022749 -0.007903 7.84256 13.70465 11.55925 -0.033531 0.042081 -0.054855 3.86839 6.06225 11.55925 0.033531 -0.042081 -0.054855 8.48294 6.85751 6.61141 -0.001045 -0.000044 0.023778 3.22801 12.90939 6.61141 0.001045 0.000044 0.023778 9.81691 16.76952 14.29665 0.005137 -0.012204 -0.041168 1.89404 2.99738 14.29665 -0.005137 0.012204 -0.041168 3.96021 18.00034 6.23664 -0.000795 0.043901 0.013696 7.75075 1.76656 6.23664 0.000795 -0.043901 0.013696 3.20205 8.23584 14.36245 0.031552 -0.045355 0.041921 8.50890 11.53105 14.36245 -0.031552 0.045355 0.041921 4.63180 19.38686 6.55032 -0.016790 -0.008286 0.003576 7.07915 0.38003 6.55032 0.016790 0.008286 0.003576 3.58179 9.43991 15.28596 -0.001445 0.025158 0.025337 8.12916 10.32699 15.28596 0.001445 -0.025158 0.025337 7.93230 8.33037 6.27142 -0.023993 0.061624 0.005470 3.77865 11.43653 6.27142 0.023993 -0.061624 0.005470 9.21188 18.23626 14.46080 -0.008824 -0.014658 -0.011676 2.49907 1.53064 14.46080 0.008824 0.014658 -0.011676 8.32564 9.73606 6.84263 0.002893 -0.021227 0.001299 3.38532 10.03084 6.84263 -0.002893 0.021227 0.001299 9.48174 19.55766 15.29644 -0.050466 -0.052916 0.053476 2.22921 0.20923 15.29644 0.050466 0.052916 0.053476 8.72951 14.68813 8.91440 0.004242 -0.015664 -0.012022 2.98145 5.07877 8.91440 -0.004242 0.015664 -0.012022 3.26080 4.95496 20.24782 -0.009858 0.034517 0.022136 8.45016 14.81194 20.24782 0.009858 -0.034517 0.022136 7.67315 4.73919 16.89746 -0.011568 0.039107 0.007876 4.03780 15.02770 16.89746 0.011568 -0.039107 0.007876 4.35240 14.75238 12.00932 -0.113371 0.128788 0.028527 7.35855 5.01452 12.00932 0.113371 -0.128788 0.028527 7.99389 16.02349 8.50704 0.016950 0.017094 0.004468 3.71706 3.74340 8.50704 -0.016950 -0.017094 0.004468 4.38222 3.92857 20.72562 0.024959 -0.028117 0.051639 7.32873 15.83832 20.72562 -0.024959 0.028117 0.051639 6.79754 6.00367 16.49891 0.025593 -0.002305 -0.011699 4.91341 13.76323 16.49891 -0.025593 0.002305 -0.011699 5.15316 13.51958 12.58544 -0.012799 0.013570 -0.056120 6.55780 6.24732 12.58544 0.012799 -0.013570 -0.056120 3.42456 18.29648 12.57294 -0.008962 -0.046756 -0.079422 8.28639 1.47041 12.57294 0.008962 0.046756 -0.079422 8.77034 1.22746 16.86421 0.044931 -0.073871 -0.007338 2.94061 18.53943 16.86421 -0.044931 0.073871 -0.007338 2.32349 8.27300 20.47185 -0.035958 -0.034969 -0.018886 9.38746 11.49389 20.47185 0.035958 0.034969 -0.018886 9.99848 10.81136 8.78656 -0.020924 -0.041871 0.032262 1.71247 8.95554 8.78656 0.020924 0.041871 0.032262 4.07244 19.63127 13.17996 0.035048 -0.041784 0.022997 7.63852 0.13563 13.17996 -0.035048 0.041784 0.022997 7.27048 1.34420 16.45937 0.034498 -0.000532 -0.004241 4.44047 18.42270 16.45937 -0.034498 0.000532 -0.004241 3.63217 8.98725 20.88673 0.024403 0.010187 0.011751 8.07878 10.77964 20.88673 -0.024403 -0.010187 0.011751 8.63971 11.31367 8.29657 0.069472 0.005505 0.006400 3.07125 8.45323 8.29657 -0.069472 -0.005505 0.006400 7.51768 18.91506 8.99110 0.040117 0.004224 0.006491 4.19327 0.85184 8.99110 -0.040117 -0.004224 0.006491 3.74063 1.44263 20.35111 -0.010165 0.017398 -0.026310 7.97032 18.32427 20.35111 0.010165 -0.017398 -0.026310 6.47857 8.94852 17.04424 0.007896 0.040725 0.000317 5.23239 10.81838 17.04424 -0.007896 -0.040725 0.000317 4.96521 11.08315 12.51206 -0.037828 0.008105 0.048246 6.74575 8.68375 12.51206 0.037828 -0.008105 0.048246 8.82852 18.58668 8.25524 -0.052078 0.019096 0.039025 2.88243 1.18022 8.25524 0.052078 -0.019096 0.039025 2.22242 1.14773 20.79743 -0.062946 0.034359 0.031374 9.48853 18.61916 20.79743 0.062946 -0.034359 0.031374 7.82518 8.53677 16.36448 0.014014 -0.009989 -0.009472 3.88577 11.23013 16.36448 -0.014014 0.009989 -0.009472 3.96655 10.01027 13.08283 -0.111661 -0.029103 -0.000785 7.74440 9.75662 13.08283 0.111661 0.029103 -0.000785 4.87338 15.96863 8.50144 -0.020143 0.008540 -0.058311 6.83757 3.79827 8.50144 0.020143 -0.008540 -0.058311 7.02605 4.09939 20.58582 0.018221 -0.007896 -0.042073 4.68490 15.66751 20.58582 -0.018221 0.007896 -0.042073 3.86869 6.02018 16.57051 0.007318 0.000872 0.020836 7.84226 13.74672 16.57051 -0.007318 -0.000872 0.020836 7.93342 13.82262 12.54590 -0.003041 0.010667 0.045340 3.77753 5.94428 12.54590 0.003041 -0.010667 0.045340 4.94979 16.81726 9.82218 0.014602 0.024826 0.015700 6.76116 2.94964 9.82218 -0.014602 -0.024826 0.015700 7.16843 2.85433 19.63037 -0.034520 0.030644 -0.005413 4.54252 16.91257 19.63037 0.034520 -0.030644 -0.005413 4.06576 6.95420 17.83319 0.037518 0.043087 0.009646 7.64520 12.81269 17.83319 -0.037518 -0.043087 0.009646 8.24848 12.82209 11.37397 0.020232 -0.004279 -0.002614 3.46247 6.94481 11.37397 -0.020232 0.004279 -0.002614 8.16745 5.94739 6.37608 0.024215 -0.013181 0.017248 3.54351 13.81950 6.37608 -0.024215 0.013181 0.017248 9.30873 15.95373 14.53623 -0.011218 -0.011124 0.012049 2.40222 3.81317 14.53623 0.011218 0.011124 0.012049 9.45805 6.78780 6.76753 0.016738 0.028598 0.005461 2.25291 12.97910 6.76753 -0.016738 -0.028598 0.005461 10.69568 16.68795 14.75968 0.011503 -0.009118 0.019090 1.01527 3.07895 14.75968 -0.011503 0.009118 0.019090 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000001 0.034506 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5598740764 eV energy without entropy= -1371.5598740764 energy(sigma->0) = -1371.55987408 d Force = 0.2547495E-01[ 0.149E-01, 0.360E-01] d Energy = 0.2543420E-01 0.407E-04 d Force =-0.2685867E+02[-0.268E+02,-0.269E+02] d Ewald =-0.2685871E+02 0.364E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025434 1 .order -0.025475 -0.036011 -0.014939 (g-gl).g = 0.116E+00 g.g = 0.114E+00 gl.gl = 0.119E+00 g(Force) = 0.114E+00 g(Stress)= 0.000E+00 ortho =-0.186E-02 gamma = 0.97687 trial = 0.32126 opt step = 0.54901 (harmonic = 0.54901) maximal distance =0.02104652 next E = -1371.565210 (d E = -0.03077) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.3406553E-02 (-0.3668163E+00) number of electron 1119.9999928 magnetization augmentation part 70.0256921 magnetization free energy = -0.134970959690E+04 energy without entropy= -0.134970959690E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.8171834E-02 (-0.9256993E-02) number of electron 1119.9999928 magnetization augmentation part 70.0306553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9933 0.9933 free energy = -0.134971776874E+04 energy without entropy= -0.134971776874E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.6409198E-03 (-0.2281997E-03) number of electron 1119.9999928 magnetization augmentation part 70.0278926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5715 1.0269 2.1161 free energy = -0.134971712782E+04 energy without entropy= -0.134971712782E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1593063E-03 (-0.2021490E-03) number of electron 1119.9999928 magnetization augmentation part 70.0255308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4053 2.2990 0.9585 0.9585 free energy = -0.134971696851E+04 energy without entropy= -0.134971696851E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1908060E-04 (-0.4408862E-04) number of electron 1119.9999928 magnetization augmentation part 70.0255308 magnetization free energy = -0.134971694943E+04 energy without entropy= -0.134971694943E+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 -39.5538 2 -39.5538 3 -38.0212 4 -38.0212 5 -39.1920 6 -39.1920 7 -37.6185 8 -37.6185 9 -37.9808 10 -37.9808 11 -37.0914 12 -37.0914 13 -36.8485 14 -36.8485 15 -38.5456 16 -38.5456 17 -41.8666 18 -43.8244 19 -43.4872 20 -41.9152 21 -42.3202 22 -42.3202 23 -41.0606 24 -41.0606 25 -42.1473 26 -42.1473 27 -41.0949 28 -41.0949 29 -40.8154 30 -40.8154 31 -42.6609 32 -42.6609 33 -98.1183 34 -98.1183 35 -97.3622 36 -97.3622 37 -96.3718 38 -96.3718 39 -98.9866 40 -98.9866 41 -98.3400 42 -98.3400 43 -96.1892 44 -96.1892 45 -96.8395 46 -96.8395 47 -98.1317 48 -98.1317 49 -97.1661 50 -97.1661 51 -96.3187 52 -96.3187 53 -96.5299 54 -96.5299 55 -95.8525 56 -95.8525 57 -95.8453 58 -95.8453 59 -95.6602 60 -95.6602 61 -94.2498 62 -94.2498 63 -97.1729 64 -97.1729 65 -77.8195 66 -77.8195 67 -76.0088 68 -76.0088 69 -76.3887 70 -76.3887 71 -77.8519 72 -77.8519 73 -77.7469 74 -77.7469 75 -76.8054 76 -76.8054 77 -76.1928 78 -76.1928 79 -78.4381 80 -78.4381 81 -77.5901 82 -77.5901 83 -76.8640 84 -76.8640 85 -75.9846 86 -75.9846 87 -78.4827 88 -78.4827 89 -77.5964 90 -77.5964 91 -77.1051 92 -77.1051 93 -75.5687 94 -75.5687 95 -78.8060 96 -78.8060 97 -78.2221 98 -78.2221 99 -75.5214 100 -75.5214 101 -76.6230 102 -76.6230 103 -77.6437 104 -77.6437 105 -77.9371 106 -77.9371 107 -76.1282 108 -76.1282 109 -76.4376 110 -76.4376 111 -77.8745 112 -77.8745 113 -77.7186 114 -77.7186 115 -76.9526 116 -76.9526 117 -76.1286 118 -76.1286 119 -78.5230 120 -78.5230 121 -77.7299 122 -77.7299 123 -75.6170 124 -75.6170 125 -76.1693 126 -76.1693 127 -77.4514 128 -77.4514 129 -79.6395 130 -79.6395 131 -78.4236 132 -78.4236 133 -79.3698 134 -79.3698 135 -77.6978 136 -77.6978 137 -78.7504 138 -78.7504 139 -77.0224 140 -77.0224 141 -77.5356 142 -77.5356 143 -77.8558 144 -77.8558 145 -77.2945 146 -77.2945 147 -77.9010 148 -77.9010 149 -76.0236 150 -76.0236 151 -79.3556 152 -79.3556 153 -78.6983 154 -78.6983 155 -76.9208 156 -76.9208 157 -77.8067 158 -77.8067 159 -78.1298 160 -78.1298 161 -78.5934 162 -78.5934 163 -77.2869 164 -77.2869 165 -77.2437 166 -77.2437 167 -78.0343 168 -78.0343 169 -78.8527 170 -78.8527 171 -77.6197 172 -77.6197 173 -42.6503 174 -42.6503 175 -41.9069 176 -41.9069 177 -43.2634 178 -43.2634 179 -41.5573 180 -41.5573 181 -42.1237 182 -42.1237 183 -40.5953 184 -40.5953 185 -42.9794 186 -42.9794 187 -41.0965 188 -41.0965 189 -42.3710 190 -42.3710 191 -39.4420 192 -39.4420 193 -40.7753 194 -40.7753 195 -40.9363 196 -40.9363 197 -41.8973 198 -41.8973 199 -41.2062 200 -41.2062 201 -41.1952 202 -41.1952 203 -41.1457 204 -41.1457 205 -40.8321 206 -40.8321 207 -41.1765 208 -41.1765 209 -39.2857 210 -39.2857 211 -42.9018 212 -42.9018 213 -40.5530 214 -40.5530 215 -41.4629 216 -41.4629 217 -39.4511 218 -39.4511 219 -42.8752 220 -42.8752 221 -42.4249 222 -42.4249 223 -40.9713 224 -40.9713 225 -41.2408 226 -41.2408 227 -41.8840 228 -41.8840 229 -42.1890 230 -42.1890 231 -39.8400 232 -39.8400 233 -41.4679 234 -41.4679 235 -41.2868 236 -41.2868 237 -42.1558 238 -42.1558 239 -41.4332 240 -41.4332 241 -40.9049 242 -40.9049 243 -41.3127 244 -41.3127 245 -41.9646 246 -41.9646 247 -40.0083 248 -40.0083 249 -40.4694 250 -40.4694 251 -41.4619 252 -41.4619 253 -42.3208 254 -42.3208 255 -41.1938 256 -41.1938 257 -42.3414 258 -42.3414 259 -40.8840 260 -40.8840 E-fermi : -1.5014 XC(G=0): -5.0766 alpha+bet : -4.2727 Fermi energy: -1.5014104179 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2718 2.00000 2 -32.2718 2.00000 3 -31.9276 2.00000 4 -31.9276 2.00000 5 -31.2713 2.00000 6 -31.2713 2.00000 7 -30.7388 2.00000 8 -30.7388 2.00000 9 -30.7138 2.00000 10 -30.7138 2.00000 11 -30.3518 2.00000 12 -30.3518 2.00000 13 -29.8204 2.00000 14 -29.8204 2.00000 15 -29.5783 2.00000 16 -29.5783 2.00000 17 -27.4306 2.00000 18 -27.3826 2.00000 19 -26.7367 2.00000 20 -26.6921 2.00000 21 -26.5384 2.00000 22 -26.5324 2.00000 23 -26.4765 2.00000 24 -26.4695 2.00000 25 -25.7799 2.00000 26 -25.7105 2.00000 27 -25.2129 2.00000 28 -25.1379 2.00000 29 -24.7070 2.00000 30 -24.6544 2.00000 31 -24.6125 2.00000 32 -24.5679 2.00000 33 -24.1924 2.00000 34 -24.1695 2.00000 35 -24.1536 2.00000 36 -24.1067 2.00000 37 -23.9665 2.00000 38 -23.9226 2.00000 39 -23.4750 2.00000 40 -23.4017 2.00000 41 -23.3969 2.00000 42 -23.3531 2.00000 43 -23.3476 2.00000 44 -23.3378 2.00000 45 -23.3047 2.00000 46 -23.2790 2.00000 47 -23.2368 2.00000 48 -23.2303 2.00000 49 -23.1847 2.00000 50 -23.1636 2.00000 51 -23.1208 2.00000 52 -23.1119 2.00000 53 -23.0991 2.00000 54 -23.0900 2.00000 55 -22.7605 2.00000 56 -22.7551 2.00000 57 -22.7454 2.00000 58 -22.7297 2.00000 59 -22.7113 2.00000 60 -22.6522 2.00000 61 -22.6055 2.00000 62 -22.5904 2.00000 63 -22.5618 2.00000 64 -22.5606 2.00000 65 -22.4890 2.00000 66 -22.4706 2.00000 67 -22.4663 2.00000 68 -22.4651 2.00000 69 -22.4529 2.00000 70 -22.4401 2.00000 71 -22.4225 2.00000 72 -22.4045 2.00000 73 -22.3899 2.00000 74 -22.3570 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0.053166 0.031851 0.005303 4.37120 10.35550 12.24400 0.037107 0.004162 0.056615 7.33975 9.41140 12.24400 -0.037107 -0.004162 0.056615 5.12602 15.92348 9.45250 0.033787 0.023210 0.070388 6.58494 3.84342 9.45250 -0.033787 -0.023210 0.070388 6.64737 3.70519 19.78365 0.039365 0.015772 0.074870 5.06358 16.06171 19.78365 -0.039365 -0.015772 0.074870 4.08093 6.01419 17.53009 0.024216 -0.018633 -0.020685 7.63002 13.75271 17.53009 -0.024216 0.018633 -0.020685 7.84265 13.70519 11.55964 -0.024679 0.033891 -0.038778 3.86830 6.06171 11.55964 0.024679 -0.033891 -0.038778 8.48247 6.85629 6.61235 0.013635 -0.012821 0.031531 3.22848 12.91061 6.61235 -0.013635 0.012821 0.031531 9.81623 16.76951 14.29680 0.028537 0.001339 -0.050540 1.89472 2.99739 14.29680 -0.028537 -0.001339 -0.050540 3.95935 18.00031 6.23617 0.001666 0.083163 0.019102 7.75160 1.76659 6.23617 -0.001666 -0.083163 0.019102 3.20355 8.23602 14.36419 0.032448 -0.070361 0.041857 8.50740 11.53088 14.36419 -0.032448 0.070361 0.041857 4.63103 19.38905 6.54996 -0.011869 -0.014533 0.005138 7.07992 0.37785 6.54996 0.011869 0.014533 0.005138 3.58576 9.44264 15.28376 -0.019507 0.018182 -0.002249 8.12519 10.32425 15.28376 0.019507 -0.018182 -0.002249 7.93169 8.32948 6.27195 -0.021009 0.066610 0.008202 3.77926 11.43742 6.27195 0.021009 -0.066610 0.008202 9.21267 18.23862 14.45680 -0.010865 -0.036506 -0.000265 2.49828 1.52828 14.45680 0.010865 0.036506 -0.000265 8.32683 9.73572 6.84373 -0.024142 -0.040336 -0.023394 3.38412 10.03118 6.84373 0.024142 0.040336 -0.023394 9.47973 19.55526 15.29962 -0.042435 -0.045582 0.061504 2.23122 0.21163 15.29962 0.042435 0.045582 0.061504 8.72878 14.68713 8.91360 0.009459 -0.019446 -0.013878 2.98217 5.07977 8.91360 -0.009459 0.019446 -0.013878 3.26160 4.95417 20.24765 -0.019565 0.045374 0.032417 8.44935 14.81273 20.24765 0.019565 -0.045374 0.032417 7.67521 4.73870 16.89735 0.009650 0.021203 -0.001591 4.03574 15.02820 16.89735 -0.009650 -0.021203 -0.001591 4.35097 14.75290 12.00792 -0.101637 0.118081 0.030635 7.35998 5.01399 12.00792 0.101637 -0.118081 0.030635 7.99483 16.02404 8.50748 0.020012 -0.002555 0.021936 3.71613 3.74285 8.50748 -0.020012 0.002555 0.021936 4.38342 3.92991 20.72658 0.041346 -0.039738 0.082803 7.32753 15.83698 20.72658 -0.041346 0.039738 0.082803 6.79924 6.00280 16.49928 0.028877 -0.007273 -0.006153 4.91171 13.76410 16.49928 -0.028877 0.007273 -0.006153 5.15151 13.52049 12.58360 0.000151 -0.024911 0.011637 6.55944 6.24640 12.58360 -0.000151 0.024911 0.011637 3.42281 18.29867 12.56799 -0.002022 -0.029393 -0.071464 8.28814 1.46823 12.56799 0.002022 0.029393 -0.071464 8.77325 1.22388 16.86611 0.069259 -0.056591 -0.000890 2.93770 18.54302 16.86611 -0.069259 0.056591 -0.000890 2.32399 8.27174 20.47003 -0.022909 0.007860 -0.024962 9.38696 11.49516 20.47003 0.022909 -0.007860 -0.024962 10.00152 10.80678 8.79159 -0.003489 -0.023580 0.033648 1.70943 8.96012 8.79159 0.003489 0.023580 0.033648 4.07825 19.62848 13.18160 0.022540 -0.049586 0.007781 7.63270 0.13842 13.18160 -0.022540 0.049586 0.007781 7.27469 1.34646 16.45866 0.037701 -0.004394 0.001122 4.43626 18.42044 16.45866 -0.037701 0.004394 0.001122 3.63021 8.98633 20.88553 0.076971 0.014781 0.038813 8.08074 10.78057 20.88553 -0.076971 -0.014781 0.038813 8.64627 11.31624 8.29829 0.062178 0.040045 -0.005317 3.06468 8.45066 8.29829 -0.062178 -0.040045 -0.005317 7.51730 18.91553 8.99564 -0.023423 -0.032221 0.012118 4.19365 0.85137 8.99564 0.023423 0.032221 0.012118 3.73901 1.44621 20.35014 -0.026260 0.001939 -0.023804 7.97194 18.32069 20.35014 0.026260 -0.001939 -0.023804 6.47653 8.94847 17.04580 0.007415 0.039772 0.003370 5.23443 10.81843 17.04580 -0.007415 -0.039772 0.003370 4.96034 11.08245 12.51954 -0.045175 0.001564 0.034979 6.75061 8.68445 12.51954 0.045175 -0.001564 0.034979 8.82586 18.58557 8.25769 -0.020840 -0.043297 -0.009286 2.88510 1.18133 8.25769 0.020840 0.043297 -0.009286 2.22126 1.14880 20.79712 -0.081541 0.044618 0.038334 9.48969 18.61809 20.79712 0.081541 -0.044618 0.038334 7.82158 8.53483 16.36508 0.029548 -0.035315 -0.023472 3.88937 11.23207 16.36508 -0.029548 0.035315 -0.023472 3.96737 10.00154 13.08139 -0.119363 -0.031985 0.003555 7.74359 9.76535 13.08139 0.119363 0.031985 0.003555 4.87585 15.96953 8.50093 -0.014824 0.003247 -0.037542 6.83510 3.79736 8.50093 0.014824 -0.003247 -0.037542 7.02933 4.09943 20.58518 -0.001049 -0.032135 -0.084899 4.68162 15.66747 20.58518 0.001049 0.032135 -0.084899 3.86985 6.02135 16.56976 0.009883 0.004745 0.043739 7.84110 13.74555 16.56976 -0.009883 -0.004745 0.043739 7.93317 13.82303 12.54661 -0.003401 0.006827 0.035432 3.77778 5.94387 12.54661 0.003401 -0.006827 0.035432 4.95304 16.81813 9.82225 0.022142 -0.002761 0.006407 6.75791 2.94876 9.82225 -0.022142 0.002761 0.006407 7.16807 2.85298 19.63068 -0.026041 0.014265 -0.007216 4.54289 16.91391 19.63068 0.026041 -0.014265 -0.007216 4.07274 6.95595 17.83290 0.035829 0.039357 0.003789 7.63821 12.81095 17.83290 -0.035829 -0.039357 0.003789 8.24963 12.82280 11.37424 0.013503 0.006329 0.000260 3.46132 6.94410 11.37424 -0.013503 -0.006329 0.000260 8.16833 5.94550 6.37712 0.020907 -0.006278 0.017873 3.54262 13.82139 6.37712 -0.020907 0.006278 0.017873 9.30907 15.95286 14.53316 -0.025559 -0.027637 0.022821 2.40188 3.81404 14.53316 0.025559 0.027637 0.022821 9.45804 6.78708 6.76859 0.001527 0.033046 0.002085 2.25292 12.97982 6.76859 -0.001527 -0.033046 0.002085 10.69562 16.68626 14.75896 0.001339 -0.004403 0.015771 1.01534 3.08063 14.75896 -0.001339 0.004403 0.015771 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000001 0.001507 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5648793969 eV energy without entropy= -1371.5648793969 energy(sigma->0) = -1371.56487940 d Force = 0.5217439E-02[-0.156E-03, 0.106E-01] d Energy = 0.5005321E-02 0.212E-03 d Force =-0.1902693E+02[-0.190E+02,-0.190E+02] d Ewald =-0.1902694E+02 0.100E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1339680E-01 (-0.6475249E+00) number of electron 1119.9999938 magnetization augmentation part 70.0286633 magnetization free energy = -0.134973036531E+04 energy without entropy= -0.134973036531E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1381475E-01 (-0.1537923E-01) number of electron 1119.9999938 magnetization augmentation part 70.0267437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9564 0.9564 free energy = -0.134974418006E+04 energy without entropy= -0.134974418006E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.6990717E-03 (-0.3567568E-03) number of electron 1119.9999938 magnetization augmentation part 70.0280245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 1.0676 1.6701 free energy = -0.134974348099E+04 energy without entropy= -0.134974348099E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1751286E-03 (-0.2241001E-03) number of electron 1119.9999938 magnetization augmentation part 70.0288435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 2.0310 0.9587 0.9587 free energy = -0.134974330586E+04 energy without entropy= -0.134974330586E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2067100E-05 (-0.3938985E-04) number of electron 1119.9999938 magnetization augmentation part 70.0288435 magnetization free energy = -0.134974330792E+04 energy without entropy= -0.134974330792E+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 -39.5493 2 -39.5493 3 -38.0273 4 -38.0273 5 -39.1791 6 -39.1791 7 -37.6200 8 -37.6200 9 -37.9848 10 -37.9848 11 -37.0956 12 -37.0956 13 -36.8542 14 -36.8542 15 -38.5428 16 -38.5428 17 -41.8793 18 -43.8318 19 -43.4782 20 -41.9251 21 -42.3160 22 -42.3160 23 -41.0652 24 -41.0652 25 -42.1544 26 -42.1544 27 -41.0924 28 -41.0924 29 -40.8311 30 -40.8311 31 -42.6620 32 -42.6620 33 -98.1235 34 -98.1235 35 -97.3630 36 -97.3630 37 -96.3739 38 -96.3739 39 -98.9804 40 -98.9804 41 -98.3414 42 -98.3414 43 -96.1969 44 -96.1969 45 -96.8410 46 -96.8410 47 -98.1301 48 -98.1301 49 -97.1647 50 -97.1647 51 -96.3226 52 -96.3226 53 -96.5254 54 -96.5254 55 -95.8546 56 -95.8546 57 -95.8603 58 -95.8603 59 -95.6627 60 -95.6627 61 -94.2543 62 -94.2543 63 -97.1669 64 -97.1669 65 -77.8338 66 -77.8338 67 -75.9984 68 -75.9984 69 -76.3839 70 -76.3839 71 -77.8499 72 -77.8499 73 -77.7492 74 -77.7492 75 -76.8027 76 -76.8027 77 -76.2043 78 -76.2043 79 -78.4205 80 -78.4205 81 -77.6062 82 -77.6062 83 -76.8737 84 -76.8737 85 -76.0149 86 -76.0149 87 -78.4875 88 -78.4875 89 -77.6045 90 -77.6045 91 -77.1099 92 -77.1099 93 -75.5629 94 -75.5629 95 -78.7993 96 -78.7993 97 -78.2109 98 -78.2109 99 -75.5545 100 -75.5545 101 -76.6211 102 -76.6211 103 -77.6563 104 -77.6563 105 -77.9482 106 -77.9482 107 -76.1210 108 -76.1210 109 -76.4455 110 -76.4455 111 -77.8652 112 -77.8652 113 -77.7205 114 -77.7205 115 -76.9492 116 -76.9492 117 -76.1123 118 -76.1123 119 -78.5221 120 -78.5221 121 -77.7250 122 -77.7250 123 -75.6245 124 -75.6245 125 -76.1808 126 -76.1808 127 -77.4476 128 -77.4476 129 -79.6367 130 -79.6367 131 -78.4269 132 -78.4269 133 -79.3738 134 -79.3738 135 -77.7175 136 -77.7175 137 -78.7455 138 -78.7455 139 -77.0235 140 -77.0235 141 -77.5391 142 -77.5391 143 -77.8526 144 -77.8526 145 -77.3010 146 -77.3010 147 -77.9066 148 -77.9066 149 -76.0321 150 -76.0321 151 -79.3471 152 -79.3471 153 -78.7040 154 -78.7040 155 -76.9100 156 -76.9100 157 -77.8125 158 -77.8125 159 -78.1139 160 -78.1139 161 -78.5884 162 -78.5884 163 -77.2867 164 -77.2867 165 -77.2356 166 -77.2356 167 -78.0286 168 -78.0286 169 -78.8432 170 -78.8432 171 -77.6250 172 -77.6250 173 -42.6531 174 -42.6531 175 -41.8986 176 -41.8986 177 -43.2586 178 -43.2586 179 -41.5567 180 -41.5567 181 -42.1404 182 -42.1404 183 -40.6093 184 -40.6093 185 -42.9881 186 -42.9881 187 -41.1077 188 -41.1077 189 -42.3607 190 -42.3607 191 -39.4501 192 -39.4501 193 -40.7812 194 -40.7812 195 -40.8899 196 -40.8899 197 -41.8909 198 -41.8909 199 -41.1758 200 -41.1758 201 -41.2075 202 -41.2075 203 -41.1612 204 -41.1612 205 -40.8337 206 -40.8337 207 -41.1804 208 -41.1804 209 -39.2944 210 -39.2944 211 -42.9156 212 -42.9156 213 -40.5456 214 -40.5456 215 -41.4822 216 -41.4822 217 -39.4509 218 -39.4509 219 -42.8717 220 -42.8717 221 -42.4492 222 -42.4492 223 -40.9702 224 -40.9702 225 -41.2598 226 -41.2598 227 -41.8713 228 -41.8713 229 -42.2071 230 -42.2071 231 -39.8050 232 -39.8050 233 -41.4727 234 -41.4727 235 -41.2640 236 -41.2640 237 -42.1216 238 -42.1216 239 -41.4519 240 -41.4519 241 -40.9042 242 -40.9042 243 -41.2936 244 -41.2936 245 -41.9590 246 -41.9590 247 -40.0189 248 -40.0189 249 -40.4442 250 -40.4442 251 -41.4449 252 -41.4449 253 -42.3123 254 -42.3123 255 -41.1944 256 -41.1944 257 -42.3304 258 -42.3304 259 -40.8828 260 -40.8828 E-fermi : -1.5003 XC(G=0): -5.0750 alpha+bet : -4.2727 Fermi energy: -1.5002771746 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2672 2.00000 2 -32.2672 2.00000 3 -31.9152 2.00000 4 -31.9152 2.00000 5 -31.2686 2.00000 6 -31.2686 2.00000 7 -30.7448 2.00000 8 -30.7448 2.00000 9 -30.7179 2.00000 10 -30.7179 2.00000 11 -30.3534 2.00000 12 -30.3534 2.00000 13 -29.8245 2.00000 14 -29.8245 2.00000 15 -29.5841 2.00000 16 -29.5841 2.00000 17 -27.4279 2.00000 18 -27.3805 2.00000 19 -26.7418 2.00000 20 -26.6972 2.00000 21 -26.5435 2.00000 22 -26.5407 2.00000 23 -26.4877 2.00000 24 -26.4720 2.00000 25 -25.7858 2.00000 26 -25.7164 2.00000 27 -25.2206 2.00000 28 -25.1461 2.00000 29 -24.7156 2.00000 30 -24.6626 2.00000 31 -24.6151 2.00000 32 -24.5709 2.00000 33 -24.1901 2.00000 34 -24.1672 2.00000 35 -24.1563 2.00000 36 -24.1090 2.00000 37 -23.9720 2.00000 38 -23.9265 2.00000 39 -23.4936 2.00000 40 -23.3943 2.00000 41 -23.3897 2.00000 42 -23.3697 2.00000 43 -23.3397 2.00000 44 -23.3307 2.00000 45 -23.2945 2.00000 46 -23.2646 2.00000 47 -23.2297 2.00000 48 -23.2162 2.00000 49 -23.1848 2.00000 50 -23.1662 2.00000 51 -23.1178 2.00000 52 -23.1098 2.00000 53 -23.0962 2.00000 54 -23.0883 2.00000 55 -22.7553 2.00000 56 -22.7481 2.00000 57 -22.7421 2.00000 58 -22.7391 2.00000 59 -22.6978 2.00000 60 -22.6377 2.00000 61 -22.6100 2.00000 62 -22.6059 2.00000 63 -22.5730 2.00000 64 -22.5654 2.00000 65 -22.4977 2.00000 66 -22.4758 2.00000 67 -22.4604 2.00000 68 -22.4567 2.00000 69 -22.4516 2.00000 70 -22.4342 2.00000 71 -22.4126 2.00000 72 -22.4120 2.00000 73 -22.3995 2.00000 74 -22.3643 2.00000 75 -22.3188 2.00000 76 -22.3135 2.00000 77 -22.3059 2.00000 78 -22.2912 2.00000 79 -22.2864 2.00000 80 -22.2731 2.00000 81 -22.2325 2.00000 82 -22.2276 2.00000 83 -22.2044 2.00000 84 -22.1870 2.00000 85 -22.1864 2.00000 86 -22.1833 2.00000 87 -22.0917 2.00000 88 -22.0787 2.00000 89 -21.9522 2.00000 90 -21.9510 2.00000 91 -21.8864 2.00000 92 -21.8859 2.00000 93 -21.8042 2.00000 94 -21.7647 2.00000 95 -21.6422 2.00000 96 -21.6250 2.00000 97 -21.5950 2.00000 98 -21.5805 2.00000 99 -21.5416 2.00000 100 -21.5383 2.00000 101 -21.5152 2.00000 102 -21.5146 2.00000 103 -21.4819 2.00000 104 -21.4335 2.00000 105 -21.1015 2.00000 106 -21.0816 2.00000 107 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0.47767 8.79290 -0.023537 -0.094781 0.040505 3.05060 0.76408 20.38009 -0.037472 -0.005006 -0.014716 8.66035 19.00282 20.38009 0.037472 0.005006 -0.014716 7.34481 9.29847 16.74678 0.017278 -0.001361 -0.005924 4.36614 10.46843 16.74678 -0.017278 0.001361 -0.005924 4.37332 10.35093 12.24577 0.005667 -0.015177 0.055913 7.33763 9.41597 12.24577 -0.005667 0.015177 0.055913 5.12856 15.92343 9.45406 -0.006643 0.038883 -0.042287 6.58239 3.84347 9.45406 0.006643 -0.038883 -0.042287 6.64757 3.70253 19.78619 -0.019296 0.049902 0.011206 5.06338 16.06437 19.78619 0.019296 -0.049902 0.011206 4.08334 6.01541 17.52938 0.038279 0.030431 0.019167 7.62761 13.75149 17.52938 -0.038279 -0.030431 0.019167 7.84233 13.70647 11.55945 0.005858 0.006275 0.031650 3.86862 6.06043 11.55945 -0.005858 -0.006275 0.031650 8.48212 6.85449 6.61411 0.024985 -0.027066 0.036377 3.22884 12.91240 6.61411 -0.024985 0.027066 0.036377 9.81587 16.76951 14.29610 0.033665 -0.015903 -0.045380 1.89508 2.99739 14.29610 -0.033665 0.015903 -0.045380 3.95829 18.00174 6.23591 0.010798 0.064494 0.024352 7.75267 1.76516 6.23591 -0.010798 -0.064494 0.024352 3.20604 8.23500 14.36715 0.030460 -0.052227 0.046022 8.50491 11.53190 14.36715 -0.030460 0.052227 0.046022 4.62985 19.39159 6.54958 -0.018984 -0.025248 0.000302 7.08111 0.37531 6.54958 0.018984 0.025248 0.000302 3.59049 9.44646 15.28091 -0.029187 0.011828 -0.014864 8.12046 10.32044 15.28091 0.029187 -0.011828 -0.014864 7.93053 8.32952 6.27279 -0.002020 0.027278 0.013881 3.78042 11.43738 6.27279 0.002020 -0.027278 0.013881 9.21348 18.24099 14.45169 -0.022628 -0.034042 0.011149 2.49747 1.52591 14.45169 0.022628 0.034042 0.011149 8.32793 9.73457 6.84473 -0.002429 -0.030365 -0.003813 3.38302 10.03232 6.84473 0.002429 0.030365 -0.003813 9.47642 19.55139 15.30476 -0.045603 -0.038337 0.051112 2.23453 0.21551 15.30476 0.045603 0.038337 0.051112 8.72802 14.68551 8.91232 -0.002387 -0.003830 -0.006381 2.98293 5.08139 8.91232 0.002387 0.003830 -0.006381 3.26229 4.95397 20.24801 -0.022232 0.051824 0.033899 8.44867 14.81293 20.24801 0.022232 -0.051824 0.033899 7.67802 4.73845 16.89718 0.021022 0.009702 -0.005908 4.03294 15.02845 16.89718 -0.021022 -0.009702 -0.005908 4.34734 14.75567 12.00668 -0.006995 0.017096 -0.005414 7.36362 5.01123 12.00668 0.006995 -0.017096 -0.005414 7.99638 16.02470 8.50841 0.020815 -0.010874 0.025814 3.71458 3.74220 8.50841 -0.020815 0.010874 0.025814 4.38569 3.93092 20.72927 -0.013745 0.000133 -0.020636 7.32526 15.83598 20.72927 0.013745 -0.000133 -0.020636 6.80192 6.00156 16.49965 0.023298 0.008315 -0.020515 4.90903 13.76534 16.49965 -0.023298 -0.008315 -0.020515 5.14941 13.52122 12.58145 0.012435 -0.052567 0.056113 6.56154 6.24568 12.58145 -0.012435 0.052567 0.056113 3.42053 18.30095 12.56040 0.007812 -0.008506 -0.059589 8.29042 1.46595 12.56040 -0.007812 0.008506 -0.059589 8.77820 1.21829 16.86852 0.062257 -0.052060 0.006757 2.93275 18.54861 16.86852 -0.062257 0.052060 0.006757 2.32422 8.27026 20.46726 -0.032490 -0.001772 -0.023960 9.38673 11.49664 20.46726 0.032490 0.001772 -0.023960 10.00535 10.80050 8.79862 0.057148 0.012016 0.047110 1.70561 8.96640 8.79862 -0.057148 -0.012016 0.047110 4.08609 19.62404 13.18382 -0.008938 -0.070068 -0.037802 7.62486 0.14286 13.18382 0.008938 0.070068 -0.037802 7.28074 1.34926 16.45777 0.012674 0.033468 -0.002163 4.43021 18.41763 16.45777 -0.012674 -0.033468 -0.002163 3.62906 8.98541 20.88467 0.062768 0.020658 0.023383 8.08189 10.78149 20.88467 -0.062768 -0.020658 0.023383 8.65576 11.32024 8.30041 0.062291 0.066578 -0.011858 3.05519 8.44666 8.30041 -0.062291 -0.066578 -0.011858 7.51640 18.91556 9.00165 -0.090008 -0.067515 0.020137 4.19455 0.85133 9.00165 0.090008 0.067515 0.020137 3.73647 1.45082 20.34847 -0.000434 0.025111 -0.022853 7.97448 18.31607 20.34847 0.000434 -0.025111 -0.022853 6.47405 8.94911 17.04785 -0.041712 0.008614 0.017775 5.23690 10.81779 17.04785 0.041712 -0.008614 0.017775 4.95332 11.08158 12.52972 -0.031436 0.019538 0.035970 6.75763 8.68531 12.52972 0.031436 -0.019538 0.035970 8.82208 18.58339 8.26067 -0.001552 -0.091314 -0.048995 2.88888 1.18351 8.26067 0.001552 0.091314 -0.048995 2.21833 1.15096 20.79739 0.006741 0.002784 -0.009145 9.49263 18.61593 20.79739 -0.006741 -0.002784 -0.009145 7.81751 8.53173 16.36543 0.020841 -0.035798 -0.020197 3.89344 11.23517 16.36543 -0.020841 0.035798 -0.020197 3.96630 9.98981 13.07960 -0.106957 -0.019661 -0.008701 7.74466 9.77709 13.07960 0.106957 0.019661 -0.008701 4.87875 15.97075 8.49962 0.012198 -0.007492 0.071157 6.83220 3.79615 8.49962 -0.012198 0.007492 0.071157 7.03351 4.09890 20.58286 0.031056 -0.004213 -0.021922 4.67745 15.66799 20.58286 -0.031056 0.004213 -0.021922 3.87152 6.02293 16.56958 0.006049 0.008508 0.031639 7.83943 13.74397 16.56958 -0.006049 -0.008508 0.031639 7.93279 13.82367 12.54814 -0.008879 -0.000055 -0.022321 3.77816 5.94323 12.54814 0.008879 0.000055 -0.022321 4.95759 16.81921 9.82245 0.026487 -0.005299 0.010427 6.75336 2.94769 9.82245 -0.026487 0.005299 0.010427 7.16714 2.85152 19.63095 -0.003913 -0.021310 -0.008135 4.54381 16.91538 19.63095 0.003913 0.021310 -0.008135 4.08230 6.95887 17.83258 0.037093 -0.017897 -0.014590 7.62865 12.80803 17.83258 -0.037093 0.017897 -0.014590 8.25134 12.82383 11.37459 -0.002042 0.035473 0.002972 3.45961 6.94307 11.37459 0.002042 -0.035473 0.002972 8.16983 5.94298 6.37877 0.019186 0.000661 0.018988 3.54112 13.82392 6.37877 -0.019186 -0.000661 0.018988 9.30904 15.95125 14.52963 -0.020401 -0.009059 0.022951 2.40191 3.81565 14.52963 0.020401 0.009059 0.022951 9.45805 6.78675 6.76999 -0.005383 0.034542 0.000409 2.25290 12.98015 6.76999 0.005383 -0.034542 0.000409 10.69556 16.68403 14.75832 -0.012893 0.003230 0.009682 1.01539 3.08287 14.75832 0.012893 -0.003230 0.009682 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000001 -0.084276 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.5903696360 eV energy without entropy= -1371.5903696360 energy(sigma->0) = -1371.59036964 d Force = 0.2565580E-01[ 0.179E-01, 0.334E-01] d Energy = 0.2549024E-01 0.166E-03 d Force =-0.4467243E+02[-0.446E+02,-0.447E+02] d Ewald =-0.4467245E+02 0.236E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025490 1 .order -0.025656 -0.033401 -0.017910 (g-gl).g = 0.904E-01 g.g = 0.916E-01 gl.gl = 0.114E+00 g(Force) = 0.916E-01 g(Stress)= 0.000E+00 ortho =-0.685E-03 gamma = 0.79400 trial = 0.36681 opt step = 0.79091 (harmonic = 0.79091) maximal distance =0.02529440 next E = -1371.600889 (d E = -0.03601) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5857392E-02 (-0.8648158E+00) number of electron 1119.9999957 magnetization augmentation part 70.0300328 magnetization free energy = -0.134973744847E+04 energy without entropy= -0.134973744847E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1840544E-01 (-0.2050018E-01) number of electron 1119.9999957 magnetization augmentation part 70.0276401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9639 0.9639 free energy = -0.134975585391E+04 energy without entropy= -0.134975585391E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.9427311E-03 (-0.4712320E-03) number of electron 1119.9999957 magnetization augmentation part 70.0290162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 1.0609 1.6953 free energy = -0.134975491117E+04 energy without entropy= -0.134975491117E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2495445E-03 (-0.2970167E-03) number of electron 1119.9999957 magnetization augmentation part 70.0299923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3258 2.0557 0.9608 0.9608 free energy = -0.134975466163E+04 energy without entropy= -0.134975466163E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.3037523E-05 (-0.5314532E-04) number of electron 1119.9999957 magnetization augmentation part 70.0299923 magnetization free energy = -0.134975465859E+04 energy without entropy= -0.134975465859E+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 -39.5447 2 -39.5447 3 -38.0343 4 -38.0343 5 -39.1650 6 -39.1650 7 -37.6226 8 -37.6226 9 -37.9896 10 -37.9896 11 -37.1002 12 -37.1002 13 -36.8595 14 -36.8595 15 -38.5390 16 -38.5390 17 -41.8947 18 -43.8417 19 -43.4710 20 -41.9380 21 -42.3104 22 -42.3104 23 -41.0675 24 -41.0675 25 -42.1640 26 -42.1640 27 -41.0890 28 -41.0890 29 -40.8487 30 -40.8487 31 -42.6621 32 -42.6621 33 -98.1311 34 -98.1311 35 -97.3645 36 -97.3645 37 -96.3769 38 -96.3769 39 -98.9736 40 -98.9736 41 -98.3456 42 -98.3456 43 -96.2049 44 -96.2049 45 -96.8447 46 -96.8447 47 -98.1283 48 -98.1283 49 -97.1641 50 -97.1641 51 -96.3266 52 -96.3266 53 -96.5211 54 -96.5211 55 -95.8569 56 -95.8569 57 -95.8780 58 -95.8780 59 -95.6657 60 -95.6657 61 -94.2578 62 -94.2578 63 -97.1600 64 -97.1600 65 -77.8530 66 -77.8530 67 -75.9866 68 -75.9866 69 -76.3796 70 -76.3796 71 -77.8473 72 -77.8473 73 -77.7539 74 -77.7539 75 -76.7995 76 -76.7995 77 -76.2154 78 -76.2154 79 -78.3999 80 -78.3999 81 -77.6255 82 -77.6255 83 -76.8853 84 -76.8853 85 -76.0474 86 -76.0474 87 -78.4925 88 -78.4925 89 -77.6145 90 -77.6145 91 -77.1144 92 -77.1144 93 -75.5557 94 -75.5557 95 -78.7915 96 -78.7915 97 -78.1991 98 -78.1991 99 -75.5930 100 -75.5930 101 -76.6192 102 -76.6192 103 -77.6702 104 -77.6702 105 -77.9625 106 -77.9625 107 -76.1138 108 -76.1138 109 -76.4551 110 -76.4551 111 -77.8538 112 -77.8538 113 -77.7229 114 -77.7229 115 -76.9451 116 -76.9451 117 -76.0919 118 -76.0919 119 -78.5203 120 -78.5203 121 -77.7210 122 -77.7210 123 -75.6329 124 -75.6329 125 -76.1942 126 -76.1942 127 -77.4432 128 -77.4432 129 -79.6354 130 -79.6354 131 -78.4305 132 -78.4305 133 -79.3788 134 -79.3788 135 -77.7407 136 -77.7407 137 -78.7397 138 -78.7397 139 -77.0235 140 -77.0235 141 -77.5424 142 -77.5424 143 -77.8486 144 -77.8486 145 -77.3096 146 -77.3096 147 -77.9131 148 -77.9131 149 -76.0393 150 -76.0393 151 -79.3361 152 -79.3361 153 -78.7120 154 -78.7120 155 -76.8973 156 -76.8973 157 -77.8183 158 -77.8183 159 -78.0936 160 -78.0936 161 -78.5830 162 -78.5830 163 -77.2849 164 -77.2849 165 -77.2246 166 -77.2246 167 -78.0217 168 -78.0217 169 -78.8329 170 -78.8329 171 -77.6317 172 -77.6317 173 -42.6591 174 -42.6591 175 -41.8894 176 -41.8894 177 -43.2555 178 -43.2555 179 -41.5568 180 -41.5568 181 -42.1609 182 -42.1609 183 -40.6260 184 -40.6260 185 -42.9989 186 -42.9989 187 -41.1209 188 -41.1209 189 -42.3487 190 -42.3487 191 -39.4571 192 -39.4571 193 -40.7867 194 -40.7867 195 -40.8376 196 -40.8376 197 -41.8841 198 -41.8841 199 -41.1385 200 -41.1385 201 -41.2209 202 -41.2209 203 -41.1785 204 -41.1785 205 -40.8361 206 -40.8361 207 -41.1838 208 -41.1838 209 -39.3026 210 -39.3026 211 -42.9288 212 -42.9288 213 -40.5377 214 -40.5377 215 -41.5039 216 -41.5039 217 -39.4475 218 -39.4475 219 -42.8656 220 -42.8656 221 -42.4786 222 -42.4786 223 -40.9687 224 -40.9687 225 -41.2816 226 -41.2816 227 -41.8525 228 -41.8525 229 -42.2294 230 -42.2294 231 -39.7661 232 -39.7661 233 -41.4786 234 -41.4786 235 -41.2354 236 -41.2354 237 -42.0830 238 -42.0830 239 -41.4705 240 -41.4705 241 -40.9016 242 -40.9016 243 -41.2708 244 -41.2708 245 -41.9530 246 -41.9530 247 -40.0293 248 -40.0293 249 -40.4124 250 -40.4124 251 -41.4243 252 -41.4243 253 -42.3031 254 -42.3031 255 -41.1956 256 -41.1956 257 -42.3182 258 -42.3182 259 -40.8821 260 -40.8821 E-fermi : -1.4991 XC(G=0): -5.0745 alpha+bet : -4.2727 Fermi energy: -1.4990622876 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2626 2.00000 2 -32.2626 2.00000 3 -31.9016 2.00000 4 -31.9016 2.00000 5 -31.2651 2.00000 6 -31.2651 2.00000 7 -30.7517 2.00000 8 -30.7517 2.00000 9 -30.7228 2.00000 10 -30.7228 2.00000 11 -30.3562 2.00000 12 -30.3562 2.00000 13 -29.8289 2.00000 14 -29.8289 2.00000 15 -29.5895 2.00000 16 -29.5895 2.00000 17 -27.4246 2.00000 18 -27.3779 2.00000 19 -26.7498 2.00000 20 -26.7052 2.00000 21 -26.5576 2.00000 22 -26.5431 2.00000 23 -26.5019 2.00000 24 -26.4745 2.00000 25 -25.7925 2.00000 26 -25.7232 2.00000 27 -25.2306 2.00000 28 -25.1567 2.00000 29 -24.7251 2.00000 30 -24.6716 2.00000 31 -24.6187 2.00000 32 -24.5750 2.00000 33 -24.1897 2.00000 34 -24.1666 2.00000 35 -24.1588 2.00000 36 -24.1115 2.00000 37 -23.9779 2.00000 38 -23.9301 2.00000 39 -23.5164 2.00000 40 -23.3945 2.00000 41 -23.3860 2.00000 42 -23.3777 2.00000 43 -23.3311 2.00000 44 -23.3229 2.00000 45 -23.2841 2.00000 46 -23.2486 2.00000 47 -23.2262 2.00000 48 -23.2001 2.00000 49 -23.1787 2.00000 50 -23.1666 2.00000 51 -23.1140 2.00000 52 -23.1069 2.00000 53 -23.0924 2.00000 54 -23.0861 2.00000 55 -22.7660 2.00000 56 -22.7498 2.00000 57 -22.7330 2.00000 58 -22.7273 2.00000 59 -22.6798 2.00000 60 -22.6261 2.00000 61 -22.6185 2.00000 62 -22.6174 2.00000 63 -22.5897 2.00000 64 -22.5728 2.00000 65 -22.5070 2.00000 66 -22.4847 2.00000 67 -22.4692 2.00000 68 -22.4454 2.00000 69 -22.4371 2.00000 70 -22.4272 2.00000 71 -22.4199 2.00000 72 -22.4082 2.00000 73 -22.4020 2.00000 74 -22.3750 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-0.084876 -0.031067 -0.024945 4.37577 10.34564 12.24781 -0.027363 -0.037133 0.069927 7.33518 9.42126 12.24781 0.027363 0.037133 0.069927 5.13149 15.92336 9.45587 -0.060781 0.071476 -0.182715 6.57946 3.84353 9.45587 0.060781 -0.071476 -0.182715 6.64781 3.69946 19.78913 -0.096351 0.066840 -0.053718 5.06314 16.06744 19.78913 0.096351 -0.066840 -0.053718 4.08614 6.01681 17.52856 0.050544 0.096724 0.061197 7.62481 13.75008 17.52856 -0.050544 -0.096724 0.061197 7.84196 13.70795 11.55924 0.040684 -0.022181 0.109782 3.86900 6.05895 11.55924 -0.040684 0.022181 0.109782 8.48170 6.85242 6.61615 0.025880 -0.041713 0.039853 3.22925 12.91447 6.61615 -0.025880 0.041713 0.039853 9.81545 16.76952 14.29529 0.038173 -0.041339 -0.034376 1.89550 2.99738 14.29529 -0.038173 0.041339 -0.034376 3.95705 18.00340 6.23560 0.021657 0.041446 0.030454 7.75390 1.76350 6.23560 -0.021657 -0.041446 0.030454 3.20892 8.23382 14.37057 0.028460 -0.030194 0.050504 8.50204 11.53308 14.37057 -0.028460 0.030194 0.050504 4.62847 19.39452 6.54915 -0.028470 -0.037917 -0.005506 7.08248 0.37238 6.54915 0.028470 0.037917 -0.005506 3.59596 9.45087 15.27761 -0.040339 0.004906 -0.030105 8.11499 10.31603 15.27761 0.040339 -0.004906 -0.030105 7.92919 8.32957 6.27375 0.019814 -0.018848 0.020675 3.78176 11.43733 6.27375 -0.019814 0.018848 0.020675 9.21443 18.24373 14.44578 -0.036587 -0.029352 0.025062 2.49653 1.52317 14.44578 0.036587 0.029352 0.025062 8.32920 9.73325 6.84588 0.023233 -0.018709 0.019435 3.38175 10.03365 6.84588 -0.023233 0.018709 0.019435 9.47258 19.54691 15.31071 -0.050507 -0.030371 0.037719 2.23837 0.21999 15.31071 0.050507 0.030371 0.037719 8.72714 14.68364 8.91085 -0.016616 0.013992 0.002660 2.98381 5.08326 8.91085 0.016616 -0.013992 0.002660 3.26308 4.95373 20.24842 -0.025090 0.059245 0.035666 8.44788 14.81317 20.24842 0.025090 -0.059245 0.035666 7.68126 4.73815 16.89698 0.034551 -0.003327 -0.011108 4.02969 15.02874 16.89698 -0.034551 0.003327 -0.011108 4.34314 14.75887 12.00524 0.097890 -0.093592 -0.044708 7.36782 5.00803 12.00524 -0.097890 0.093592 -0.044708 7.99817 16.02546 8.50950 0.022104 -0.020770 0.030510 3.71278 3.74144 8.50950 -0.022104 0.020770 0.030510 4.38832 3.93209 20.73238 -0.076445 0.044905 -0.139055 7.32263 15.83481 20.73238 0.076445 -0.044905 -0.139055 6.80503 6.00013 16.50008 0.016800 0.026136 -0.037110 4.90592 13.76677 16.50008 -0.016800 -0.026136 -0.037110 5.14698 13.52206 12.57896 0.026907 -0.085232 0.108645 6.56397 6.24483 12.57896 -0.026907 0.085232 0.108645 3.41789 18.30358 12.55163 0.020975 0.021202 -0.045817 8.29306 1.46332 12.55163 -0.020975 -0.021202 -0.045817 8.78392 1.21182 16.87131 0.052105 -0.047723 0.015283 2.92703 18.55508 16.87131 -0.052105 0.047723 0.015283 2.32449 8.26855 20.46405 -0.043195 -0.013234 -0.023205 9.38646 11.49835 20.46405 0.043195 0.013234 -0.023205 10.00977 10.79324 8.80675 0.123484 0.051797 0.063076 1.70118 8.97366 8.80675 -0.123484 -0.051797 0.063076 4.09515 19.61890 13.18640 -0.045911 -0.093981 -0.091961 7.61580 0.14799 13.18640 0.045911 0.093981 -0.091961 7.28774 1.35251 16.45674 -0.015768 0.076450 -0.005914 4.42321 18.41439 16.45674 0.015768 -0.076450 -0.005914 3.62774 8.98435 20.88369 0.046313 0.027381 0.005444 8.08321 10.78255 20.88369 -0.046313 -0.027381 0.005444 8.66674 11.32486 8.30285 0.063229 0.096282 -0.018593 3.04421 8.44204 8.30285 -0.063229 -0.096282 -0.018593 7.51537 18.91560 9.00859 -0.166857 -0.107892 0.030601 4.19558 0.85129 9.00859 0.166857 0.107892 0.030601 3.73354 1.45616 20.34654 0.028858 0.051750 -0.022714 7.97741 18.31074 20.34654 -0.028858 -0.051750 -0.022714 6.47119 8.94985 17.05022 -0.099233 -0.027555 0.035049 5.23977 10.81705 17.05022 0.099233 0.027555 0.035049 4.94521 11.08058 12.54150 -0.020901 0.034076 0.035752 6.76574 8.68631 12.54150 0.020901 -0.034076 0.035752 8.81770 18.58087 8.26411 0.020443 -0.147542 -0.095197 2.89325 1.18603 8.26411 -0.020443 0.147542 -0.095197 2.21494 1.15346 20.79771 0.106969 -0.043952 -0.062780 9.49602 18.61344 20.79771 -0.106969 0.043952 -0.062780 7.81280 8.52813 16.36584 0.010600 -0.036620 -0.016602 3.89815 11.23876 16.36584 -0.010600 0.036620 -0.016602 3.96506 9.97625 13.07753 -0.090350 -0.002908 -0.025904 7.74589 9.79065 13.07753 0.090350 0.002908 -0.025904 4.88211 15.97215 8.49809 0.042719 -0.020202 0.194912 6.82884 3.79475 8.49809 -0.042719 0.020202 0.194912 7.03834 4.09830 20.58017 0.067884 0.027998 0.048479 4.67262 15.66860 20.58017 -0.067884 -0.027998 0.048479 3.87345 6.02476 16.56936 0.001944 0.013086 0.018119 7.83751 13.74214 16.56936 -0.001944 -0.013086 0.018119 7.93235 13.82441 12.54990 -0.015140 -0.007890 -0.088911 3.77860 5.94249 12.54990 0.015140 0.007890 -0.088911 4.96285 16.82045 9.82267 0.031553 -0.009851 0.014745 6.74810 2.94645 9.82267 -0.031553 0.009851 0.014745 7.16607 2.84983 19.63126 0.021190 -0.062098 -0.009539 4.54488 16.91707 19.63126 -0.021190 0.062098 -0.009539 4.09336 6.96225 17.83223 0.037754 -0.085499 -0.035318 7.61759 12.80464 17.83223 -0.037754 0.085499 -0.035318 8.25332 12.82501 11.37500 -0.019944 0.068459 0.005706 3.45763 6.94189 11.37500 0.019944 -0.068459 0.005706 8.17156 5.94006 6.38067 0.017224 0.008560 0.020570 3.53939 13.82684 6.38067 -0.017224 -0.008560 0.020570 9.30901 15.94939 14.52556 -0.014030 0.012873 0.023285 2.40194 3.81750 14.52556 0.014030 -0.012873 0.023285 9.45807 6.78636 6.77161 -0.013205 0.036278 -0.001282 2.25289 12.98054 6.77161 0.013205 -0.036278 -0.001282 10.69549 16.68145 14.75759 -0.029426 0.012231 0.002625 1.01546 3.08545 14.75759 0.029426 -0.012231 0.002625 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000001 -0.169774 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6005968633 eV energy without entropy= -1371.6005968633 energy(sigma->0) = -1371.60059686 d Force = 0.1042699E-01[ 0.146E-03, 0.207E-01] d Energy = 0.1022723E-01 0.200E-03 d Force =-0.5154517E+02[-0.515E+02,-0.516E+02] d Ewald =-0.5154519E+02 0.184E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1407925E-01 (-0.5170722E+00) number of electron 1119.9999975 magnetization augmentation part 70.0329758 magnetization free energy = -0.134976874088E+04 energy without entropy= -0.134976874088E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1108999E-01 (-0.1231435E-01) number of electron 1119.9999975 magnetization augmentation part 70.0293199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9874 0.9874 free energy = -0.134977983088E+04 energy without entropy= -0.134977983088E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.6123877E-03 (-0.3163477E-03) number of electron 1119.9999975 magnetization augmentation part 70.0321919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4440 1.0464 1.8416 free energy = -0.134977921849E+04 energy without entropy= -0.134977921849E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.7884127E-04 (-0.2092626E-03) number of electron 1119.9999975 magnetization augmentation part 70.0341701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 2.1274 0.9624 0.9624 free energy = -0.134977913965E+04 energy without entropy= -0.134977913965E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.8502393E-06 (-0.3797662E-04) number of electron 1119.9999975 magnetization augmentation part 70.0341701 magnetization free energy = -0.134977914050E+04 energy without entropy= -0.134977914050E+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 -39.5449 2 -39.5449 3 -38.0392 4 -38.0392 5 -39.1635 6 -39.1635 7 -37.6228 8 -37.6228 9 -37.9910 10 -37.9910 11 -37.1018 12 -37.1018 13 -36.8574 14 -36.8574 15 -38.5381 16 -38.5381 17 -41.9025 18 -43.8488 19 -43.4868 20 -41.9424 21 -42.3167 22 -42.3167 23 -41.0684 24 -41.0684 25 -42.1653 26 -42.1653 27 -41.0918 28 -41.0918 29 -40.8529 30 -40.8529 31 -42.6645 32 -42.6645 33 -98.1354 34 -98.1354 35 -97.3654 36 -97.3654 37 -96.3656 38 -96.3656 39 -98.9714 40 -98.9714 41 -98.3484 42 -98.3484 43 -96.2122 44 -96.2122 45 -96.8400 46 -96.8400 47 -98.1258 48 -98.1258 49 -97.1625 50 -97.1625 51 -96.3255 52 -96.3255 53 -96.5253 54 -96.5253 55 -95.8662 56 -95.8662 57 -95.8783 58 -95.8783 59 -95.6675 60 -95.6675 61 -94.2604 62 -94.2604 63 -97.1606 64 -97.1606 65 -77.8527 66 -77.8527 67 -75.9967 68 -75.9967 69 -76.3766 70 -76.3766 71 -77.8513 72 -77.8513 73 -77.7695 74 -77.7695 75 -76.8085 76 -76.8085 77 -76.2113 78 -76.2113 79 -78.4006 80 -78.4006 81 -77.6219 82 -77.6219 83 -76.8864 84 -76.8864 85 -76.0272 86 -76.0272 87 -78.4847 88 -78.4847 89 -77.6156 90 -77.6156 91 -77.1163 92 -77.1163 93 -75.5691 94 -75.5691 95 -78.7884 96 -78.7884 97 -78.2250 98 -78.2250 99 -75.5932 100 -75.5932 101 -76.6200 102 -76.6200 103 -77.6604 104 -77.6604 105 -77.9518 106 -77.9518 107 -76.1261 108 -76.1261 109 -76.4435 110 -76.4435 111 -77.8484 112 -77.8484 113 -77.7313 114 -77.7313 115 -76.9446 116 -76.9446 117 -76.0740 118 -76.0740 119 -78.5262 120 -78.5262 121 -77.7227 122 -77.7227 123 -75.6279 124 -75.6279 125 -76.1965 126 -76.1965 127 -77.4461 128 -77.4461 129 -79.6426 130 -79.6426 131 -78.4271 132 -78.4271 133 -79.3816 134 -79.3816 135 -77.7499 136 -77.7499 137 -78.7449 138 -78.7449 139 -77.0187 140 -77.0187 141 -77.5405 142 -77.5405 143 -77.8536 144 -77.8536 145 -77.3153 146 -77.3153 147 -77.9174 148 -77.9174 149 -76.0416 150 -76.0416 151 -79.3270 152 -79.3270 153 -78.7126 154 -78.7126 155 -76.8918 156 -76.8918 157 -77.8130 158 -77.8130 159 -78.0790 160 -78.0790 161 -78.5877 162 -78.5877 163 -77.2805 164 -77.2805 165 -77.2153 166 -77.2153 167 -78.0295 168 -78.0295 169 -78.8324 170 -78.8324 171 -77.6335 172 -77.6335 173 -42.6686 174 -42.6686 175 -41.8802 176 -41.8802 177 -43.2651 178 -43.2651 179 -41.5617 180 -41.5617 181 -42.1664 182 -42.1664 183 -40.6345 184 -40.6345 185 -43.0034 186 -43.0034 187 -41.1223 188 -41.1223 189 -42.3517 190 -42.3517 191 -39.4416 192 -39.4416 193 -40.7750 194 -40.7750 195 -40.8523 196 -40.8523 197 -41.8966 198 -41.8966 199 -41.1532 200 -41.1532 201 -41.2224 202 -41.2224 203 -41.1489 204 -41.1489 205 -40.8448 206 -40.8448 207 -41.1832 208 -41.1832 209 -39.3127 210 -39.3127 211 -42.9011 212 -42.9011 213 -40.5495 214 -40.5495 215 -41.5000 216 -41.5000 217 -39.4402 218 -39.4402 219 -42.8453 220 -42.8453 221 -42.4516 222 -42.4516 223 -40.9459 224 -40.9459 225 -41.2620 226 -41.2620 227 -41.8308 228 -41.8308 229 -42.2040 230 -42.2040 231 -39.7669 232 -39.7669 233 -41.4761 234 -41.4761 235 -41.2201 236 -41.2201 237 -42.1118 238 -42.1118 239 -41.4610 240 -41.4610 241 -40.8907 242 -40.8907 243 -41.2856 244 -41.2856 245 -41.9561 246 -41.9561 247 -40.0194 248 -40.0194 249 -40.4108 250 -40.4108 251 -41.4293 252 -41.4293 253 -42.3068 254 -42.3068 255 -41.1949 256 -41.1949 257 -42.3218 258 -42.3218 259 -40.8855 260 -40.8855 E-fermi : -1.4973 XC(G=0): -5.0738 alpha+bet : -4.2727 Fermi energy: -1.4973429770 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2627 2.00000 2 -32.2627 2.00000 3 -31.9003 2.00000 4 -31.9003 2.00000 5 -31.2644 2.00000 6 -31.2644 2.00000 7 -30.7565 2.00000 8 -30.7565 2.00000 9 -30.7245 2.00000 10 -30.7245 2.00000 11 -30.3565 2.00000 12 -30.3565 2.00000 13 -29.8304 2.00000 14 -29.8304 2.00000 15 -29.5875 2.00000 16 -29.5875 2.00000 17 -27.4296 2.00000 18 -27.3836 2.00000 19 -26.7605 2.00000 20 -26.7162 2.00000 21 -26.5665 2.00000 22 -26.5441 2.00000 23 -26.5111 2.00000 24 -26.4759 2.00000 25 -25.8060 2.00000 26 -25.7366 2.00000 27 -25.2401 2.00000 28 -25.1667 2.00000 29 -24.7378 2.00000 30 -24.6845 2.00000 31 -24.6080 2.00000 32 -24.5641 2.00000 33 -24.1997 2.00000 34 -24.1766 2.00000 35 -24.1493 2.00000 36 -24.1039 2.00000 37 -23.9708 2.00000 38 -23.9196 2.00000 39 -23.4994 2.00000 40 -23.3938 2.00000 41 -23.3890 2.00000 42 -23.3731 2.00000 43 -23.3340 2.00000 44 -23.3260 2.00000 45 -23.2917 2.00000 46 -23.2582 2.00000 47 -23.2235 2.00000 48 -23.2100 2.00000 49 -23.1842 2.00000 50 -23.1636 2.00000 51 -23.1168 2.00000 52 -23.1045 2.00000 53 -23.0977 2.00000 54 -23.0833 2.00000 55 -22.7663 2.00000 56 -22.7497 2.00000 57 -22.7403 2.00000 58 -22.7351 2.00000 59 -22.6646 2.00000 60 -22.6235 2.00000 61 -22.6170 2.00000 62 -22.6036 2.00000 63 -22.5818 2.00000 64 -22.5743 2.00000 65 -22.4965 2.00000 66 -22.4860 2.00000 67 -22.4698 2.00000 68 -22.4546 2.00000 69 -22.4393 2.00000 70 -22.4365 2.00000 71 -22.4305 2.00000 72 -22.4089 2.00000 73 -22.4035 2.00000 74 -22.3796 2.00000 75 -22.3385 2.00000 76 -22.3214 2.00000 77 -22.3207 2.00000 78 -22.3055 2.00000 79 -22.2774 2.00000 80 -22.2670 2.00000 81 -22.2524 2.00000 82 -22.2424 2.00000 83 -22.2041 2.00000 84 -22.1901 2.00000 85 -22.1895 2.00000 86 -22.1865 2.00000 87 -22.1004 2.00000 88 -22.0887 2.00000 89 -21.9543 2.00000 90 -21.9530 2.00000 91 -21.8651 2.00000 92 -21.8644 2.00000 93 -21.8159 2.00000 94 -21.7764 2.00000 95 -21.6508 2.00000 96 -21.6285 2.00000 97 -21.5830 2.00000 98 -21.5759 2.00000 99 -21.5481 2.00000 100 -21.5446 2.00000 101 -21.5060 2.00000 102 -21.4994 2.00000 103 -21.4881 2.00000 104 -21.4411 2.00000 105 -21.1051 2.00000 106 -21.0881 2.00000 107 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0.040794 3.32068 0.48048 8.79731 -0.035174 -0.066144 0.040794 3.04978 0.76918 20.37999 -0.082659 0.038692 -0.000431 8.66118 18.99772 20.37999 0.082659 -0.038692 -0.000431 7.33903 9.29370 16.74676 0.049537 0.021334 -0.013313 4.37192 10.47319 16.74676 -0.049537 -0.021334 -0.013313 4.37725 10.34132 12.25013 -0.025033 -0.019610 0.058818 7.33370 9.42558 12.25013 0.025033 0.019610 0.058818 5.13295 15.92415 9.45507 -0.026888 0.056925 -0.088309 6.57800 3.84275 9.45507 0.026888 -0.056925 -0.088309 6.64687 3.69797 19.79068 -0.064215 0.043672 -0.048065 5.06409 16.06893 19.79068 0.064215 -0.043672 -0.048065 4.08878 6.01897 17.52867 0.064836 0.033119 0.036957 7.62217 13.74792 17.52867 -0.064836 -0.033119 0.036957 7.84216 13.70879 11.56035 0.032981 -0.023026 0.078357 3.86880 6.05811 11.56035 -0.032981 0.023026 0.078357 8.48170 6.85041 6.61812 0.013418 -0.023983 0.036454 3.22925 12.91649 6.61812 -0.013418 0.023983 0.036454 9.81558 16.76904 14.29430 0.024245 -0.053570 -0.036887 1.89537 2.99785 14.29430 -0.024245 0.053570 -0.036887 3.95640 18.00510 6.23573 0.025184 0.022366 0.031772 7.75455 1.76180 6.23573 -0.025184 -0.022366 0.031772 3.21137 8.23259 14.37367 0.026636 -0.022985 0.055727 8.49959 11.53430 14.37367 -0.026636 0.022985 0.055727 4.62713 19.39624 6.54877 -0.015525 -0.031940 -0.001182 7.08383 0.37066 6.54877 0.015525 0.031940 -0.001182 3.59952 9.45418 15.27483 -0.029346 0.006129 -0.005867 8.11143 10.31272 15.27483 0.029346 -0.006129 -0.005867 7.92843 8.32939 6.27470 0.021245 -0.016232 0.020651 3.78252 11.43751 6.27470 -0.021245 0.016232 0.020651 9.21469 18.24541 14.44172 -0.044900 -0.025339 0.032281 2.49626 1.52149 14.44172 0.044900 0.025339 0.032281 8.33041 9.73206 6.84696 0.031662 -0.007807 0.030843 3.38055 10.03484 6.84696 -0.031662 0.007807 0.030843 9.46917 19.54325 15.31553 -0.059488 -0.029695 0.015953 2.24178 0.22364 15.31553 0.059488 0.029695 0.015953 8.72630 14.68242 8.90980 -0.015741 0.016743 0.002137 2.98466 5.08448 8.90980 0.015741 -0.016743 0.002137 3.26337 4.95424 20.24914 -0.000000 0.033484 0.025702 8.44759 14.81265 20.24914 0.000000 -0.033484 0.025702 7.68405 4.73790 16.89671 0.017699 0.009754 0.000952 4.02690 15.02900 16.89671 -0.017699 -0.009754 0.000952 4.34118 14.76014 12.00367 0.081014 -0.068234 -0.033091 7.36977 5.00676 12.00367 -0.081014 0.068234 -0.033091 7.99974 16.02578 8.51065 0.020653 -0.008678 0.012423 3.71121 3.74112 8.51065 -0.020653 0.008678 0.012423 4.38937 3.93347 20.73306 -0.036596 0.019213 -0.069609 7.32158 15.83343 20.73306 0.036596 -0.019213 -0.069609 6.80751 5.99938 16.49996 0.012300 0.028348 -0.031187 4.90344 13.76752 16.49996 -0.012300 -0.028348 -0.031187 5.14551 13.52169 12.57840 0.004459 -0.024842 0.016514 6.56545 6.24520 12.57840 -0.004459 0.024842 0.016514 3.41620 18.30576 12.54463 0.021441 0.008110 -0.027235 8.29476 1.46113 12.54463 -0.021441 -0.008110 -0.027235 8.78874 1.20651 16.87354 0.030046 -0.053937 0.016189 2.92221 18.56039 16.87354 -0.030046 0.053937 0.016189 2.32419 8.26714 20.46142 -0.054165 -0.041999 -0.017521 9.38676 11.49976 20.46142 0.054165 0.041999 -0.017521 10.01447 10.78850 8.81347 0.043399 0.028198 0.044126 1.69649 8.97840 8.81347 -0.043399 -0.028198 0.044126 4.10129 19.61403 13.18723 -0.046802 -0.089903 -0.083834 7.60967 0.15287 13.18723 0.046802 0.089903 -0.083834 7.29271 1.35579 16.45591 0.012021 0.057081 0.007694 4.41824 18.41111 16.45591 -0.012021 -0.057081 0.007694 3.62730 8.98388 20.88303 0.002706 0.032171 -0.020173 8.08365 10.78302 20.88303 -0.002706 -0.032171 -0.020173 8.67556 11.32938 8.30444 0.080878 0.067881 -0.012227 3.03540 8.43751 8.30444 -0.080878 -0.067881 -0.012227 7.51267 18.91438 9.01407 -0.066631 -0.060933 0.006843 4.19829 0.85252 9.01407 0.066631 0.060933 0.006843 3.73171 1.46069 20.34485 -0.022509 0.001935 -0.017103 7.97924 18.30621 20.34485 0.022509 -0.001935 -0.017103 6.46793 8.95007 17.05237 -0.051413 -0.019607 0.023382 5.24303 10.81683 17.05237 0.051413 0.019607 0.023382 4.93899 11.08024 12.55058 -0.035030 0.015758 0.031269 6.77196 8.68666 12.55058 0.035030 -0.015758 0.031269 8.81472 18.57730 8.26554 -0.025828 -0.073423 -0.047645 2.89623 1.18960 8.26554 0.025828 0.073423 -0.047645 2.21368 1.15479 20.79722 0.080014 -0.029732 -0.049338 9.49727 18.61211 20.79722 -0.080014 0.029732 -0.049338 7.80946 8.52506 16.36595 -0.000148 -0.030358 -0.010329 3.90149 11.24183 16.36595 0.000148 0.030358 -0.010329 3.96310 9.96622 13.07571 -0.085627 0.003149 -0.013292 7.74785 9.80067 13.07571 0.085627 -0.003149 -0.013292 4.88508 15.97295 8.49924 0.018055 -0.010678 0.111697 6.82588 3.79395 8.49924 -0.018055 0.010678 0.111697 7.04268 4.09818 20.57876 0.061138 0.024425 0.036777 4.66827 15.66872 20.57876 -0.061138 -0.024425 0.036777 3.87489 6.02625 16.56941 0.003495 0.017213 0.033694 7.83607 13.74064 16.56941 -0.003495 -0.017213 0.033694 7.93186 13.82486 12.55017 -0.009886 -0.007827 -0.055650 3.77910 5.94204 12.55017 0.009886 0.007827 -0.055650 4.96709 16.82124 9.82301 0.025978 -0.004608 0.008405 6.74386 2.94565 9.82301 -0.025978 0.004608 0.008405 7.16552 2.84786 19.63137 0.004346 -0.036641 -0.005186 4.54543 16.91904 19.63137 -0.004346 0.036641 -0.005186 4.10194 6.96375 17.83155 0.035961 -0.046498 -0.023413 7.60901 12.80314 17.83155 -0.035961 0.046498 -0.023413 8.25455 12.82668 11.37537 -0.016235 0.057857 0.006106 3.45640 6.94022 11.37537 0.016235 -0.057857 0.006106 8.17304 5.93800 6.38231 0.012367 -0.001964 0.017101 3.53791 13.82889 6.38231 -0.012367 0.001964 0.017101 9.30883 15.94817 14.52283 -0.007604 0.026671 0.023302 2.40212 3.81872 14.52283 0.007604 -0.026671 0.023302 9.45792 6.78649 6.77278 0.001683 0.032964 0.000153 2.25303 12.98040 6.77278 -0.001683 -0.032964 0.000153 10.69510 16.67969 14.75707 -0.024893 0.015535 0.004424 1.01585 3.08721 14.75707 0.024893 -0.015535 0.004424 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000001 -0.142379 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6233031570 eV energy without entropy= -1371.6233031570 energy(sigma->0) = -1371.62330316 d Force = 0.2268166E-01[ 0.161E-01, 0.293E-01] d Energy = 0.2270629E-01-0.246E-04 d Force =-0.4057186E+02[-0.405E+02,-0.406E+02] d Ewald =-0.4057182E+02-0.393E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022706 1 .order -0.022682 -0.029254 -0.016110 (g-gl).g = 0.119E+00 g.g = 0.121E+00 gl.gl = 0.916E-01 g(Force) = 0.121E+00 g(Stress)= 0.000E+00 ortho = 0.344E-03 gamma = 1.29719 trial = 0.24080 opt step = 0.53592 (harmonic = 0.53592) maximal distance =0.02230819 next E = -1371.633151 (d E = -0.03255) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3293117E-02 (-0.7767489E+00) number of electron 1120.0000001 magnetization augmentation part 70.0370634 magnetization free energy = -0.134977584653E+04 energy without entropy= -0.134977584653E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1664126E-01 (-0.1847645E-01) number of electron 1120.0000001 magnetization augmentation part 70.0325970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9846 0.9846 free energy = -0.134979248779E+04 energy without entropy= -0.134979248779E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.9403732E-03 (-0.4747543E-03) number of electron 1120.0000001 magnetization augmentation part 70.0359471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4412 1.0477 1.8347 free energy = -0.134979154742E+04 energy without entropy= -0.134979154742E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1530529E-03 (-0.3136399E-03) number of electron 1120.0000001 magnetization augmentation part 70.0383116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 2.1326 0.9599 0.9599 free energy = -0.134979139437E+04 energy without entropy= -0.134979139437E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.5236463E-05 (-0.5760258E-04) number of electron 1120.0000001 magnetization augmentation part 70.0383116 magnetization free energy = -0.134979138913E+04 energy without entropy= -0.134979138913E+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 -39.5481 2 -39.5481 3 -38.0441 4 -38.0441 5 -39.1656 6 -39.1656 7 -37.6218 8 -37.6218 9 -37.9915 10 -37.9915 11 -37.1025 12 -37.1025 13 -36.8516 14 -36.8516 15 -38.5384 16 -38.5384 17 -41.9098 18 -43.8586 19 -43.5096 20 -41.9458 21 -42.3262 22 -42.3262 23 -41.0685 24 -41.0685 25 -42.1648 26 -42.1648 27 -41.0961 28 -41.0961 29 -40.8535 30 -40.8535 31 -42.6691 32 -42.6691 33 -98.1389 34 -98.1389 35 -97.3666 36 -97.3666 37 -96.3501 38 -96.3501 39 -98.9709 40 -98.9709 41 -98.3522 42 -98.3522 43 -96.2191 44 -96.2191 45 -96.8317 46 -96.8317 47 -98.1231 48 -98.1231 49 -97.1634 50 -97.1634 51 -96.3236 52 -96.3236 53 -96.5332 54 -96.5332 55 -95.8766 56 -95.8766 57 -95.8785 58 -95.8785 59 -95.6681 60 -95.6681 61 -94.2612 62 -94.2612 63 -97.1642 64 -97.1642 65 -77.8519 66 -77.8519 67 -76.0075 68 -76.0075 69 -76.3706 70 -76.3706 71 -77.8565 72 -77.8565 73 -77.7865 74 -77.7865 75 -76.8189 76 -76.8189 77 -76.2040 78 -76.2040 79 -78.4037 80 -78.4037 81 -77.6158 82 -77.6158 83 -76.8880 84 -76.8880 85 -76.0004 86 -76.0004 87 -78.4775 88 -78.4775 89 -77.6153 90 -77.6153 91 -77.1192 92 -77.1192 93 -75.5823 94 -75.5823 95 -78.7870 96 -78.7870 97 -78.2576 98 -78.2576 99 -75.5924 100 -75.5924 101 -76.6178 102 -76.6178 103 -77.6491 104 -77.6491 105 -77.9385 106 -77.9385 107 -76.1390 108 -76.1390 109 -76.4269 110 -76.4269 111 -77.8430 112 -77.8430 113 -77.7405 114 -77.7405 115 -76.9435 116 -76.9435 117 -76.0495 118 -76.0495 119 -78.5353 120 -78.5353 121 -77.7249 122 -77.7249 123 -75.6204 124 -75.6204 125 -76.1968 126 -76.1968 127 -77.4496 128 -77.4496 129 -79.6539 130 -79.6539 131 -78.4218 132 -78.4218 133 -79.3871 134 -79.3871 135 -77.7587 136 -77.7587 137 -78.7534 138 -78.7534 139 -77.0109 140 -77.0109 141 -77.5369 142 -77.5369 143 -77.8594 144 -77.8594 145 -77.3197 146 -77.3197 147 -77.9213 148 -77.9213 149 -76.0407 150 -76.0407 151 -79.3182 152 -79.3182 153 -78.7149 154 -78.7149 155 -76.8858 156 -76.8858 157 -77.8046 158 -77.8046 159 -78.0614 160 -78.0614 161 -78.5937 162 -78.5937 163 -77.2748 164 -77.2748 165 -77.2023 166 -77.2023 167 -78.0396 168 -78.0396 169 -78.8338 170 -78.8338 171 -77.6344 172 -77.6344 173 -42.6831 174 -42.6831 175 -41.8671 176 -41.8671 177 -43.2798 178 -43.2798 179 -41.5654 180 -41.5654 181 -42.1742 182 -42.1742 183 -40.6416 184 -40.6416 185 -43.0100 186 -43.0100 187 -41.1210 188 -41.1210 189 -42.3583 190 -42.3583 191 -39.4207 192 -39.4207 193 -40.7594 194 -40.7594 195 -40.8707 196 -40.8707 197 -41.9151 198 -41.9151 199 -41.1704 200 -41.1704 201 -41.2235 202 -41.2235 203 -41.1134 204 -41.1134 205 -40.8511 206 -40.8511 207 -41.1810 208 -41.1810 209 -39.3217 210 -39.3217 211 -42.8682 212 -42.8682 213 -40.5593 214 -40.5593 215 -41.4941 216 -41.4941 217 -39.4280 218 -39.4280 219 -42.8217 220 -42.8217 221 -42.4192 222 -42.4192 223 -40.9188 224 -40.9188 225 -41.2345 226 -41.2345 227 -41.8037 228 -41.8037 229 -42.1743 230 -42.1743 231 -39.7680 232 -39.7680 233 -41.4699 234 -41.4699 235 -41.2014 236 -41.2014 237 -42.1493 238 -42.1493 239 -41.4486 240 -41.4486 241 -40.8760 242 -40.8760 243 -41.3054 244 -41.3054 245 -41.9604 246 -41.9604 247 -40.0071 248 -40.0071 249 -40.4064 250 -40.4064 251 -41.4371 252 -41.4371 253 -42.3138 254 -42.3138 255 -41.1921 256 -41.1921 257 -42.3290 258 -42.3290 259 -40.8878 260 -40.8878 E-fermi : -1.4955 XC(G=0): -5.0722 alpha+bet : -4.2727 Fermi energy: -1.4955419286 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2658 2.00000 2 -32.2658 2.00000 3 -31.9027 2.00000 4 -31.9027 2.00000 5 -31.2650 2.00000 6 -31.2650 2.00000 7 -30.7613 2.00000 8 -30.7613 2.00000 9 -30.7252 2.00000 10 -30.7252 2.00000 11 -30.3557 2.00000 12 -30.3557 2.00000 13 -29.8308 2.00000 14 -29.8308 2.00000 15 -29.5818 2.00000 16 -29.5818 2.00000 17 -27.4382 2.00000 18 -27.3930 2.00000 19 -26.7746 2.00000 20 -26.7306 2.00000 21 -26.5756 2.00000 22 -26.5457 2.00000 23 -26.5206 2.00000 24 -26.4779 2.00000 25 -25.8226 2.00000 26 -25.7533 2.00000 27 -25.2493 2.00000 28 -25.1763 2.00000 29 -24.7510 2.00000 30 -24.6978 2.00000 31 -24.5934 2.00000 32 -24.5492 2.00000 33 -24.2145 2.00000 34 -24.1914 2.00000 35 -24.1412 2.00000 36 -24.0981 2.00000 37 -23.9616 2.00000 38 -23.9060 2.00000 39 -23.4794 2.00000 40 -23.4057 2.00000 41 -23.3998 2.00000 42 -23.3534 2.00000 43 -23.3397 2.00000 44 -23.3321 2.00000 45 -23.3037 2.00000 46 -23.2720 2.00000 47 -23.2268 2.00000 48 -23.2240 2.00000 49 -23.1890 2.00000 50 -23.1645 2.00000 51 -23.1193 2.00000 52 -23.1050 2.00000 53 -23.0998 2.00000 54 -23.0785 2.00000 55 -22.7648 2.00000 56 -22.7509 2.00000 57 -22.7474 2.00000 58 -22.7461 2.00000 59 -22.6450 2.00000 60 -22.6351 2.00000 61 -22.6126 2.00000 62 -22.5845 2.00000 63 -22.5753 2.00000 64 -22.5717 2.00000 65 -22.4857 2.00000 66 -22.4810 2.00000 67 -22.4775 2.00000 68 -22.4729 2.00000 69 -22.4664 2.00000 70 -22.4364 2.00000 71 -22.4290 2.00000 72 -22.3976 2.00000 73 -22.3927 2.00000 74 -22.3847 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16.74654 -0.022330 -0.022029 -0.004882 4.37908 10.33602 12.25297 -0.016418 0.004539 0.049083 7.33188 9.43088 12.25297 0.016418 -0.004539 0.049083 5.13474 15.92511 9.45410 0.017623 0.043190 0.029680 6.57621 3.84178 9.45410 -0.017623 -0.043190 0.029680 6.64571 3.69615 19.79257 -0.034723 0.022822 -0.035301 5.06524 16.07075 19.79257 0.034723 -0.022822 -0.035301 4.09203 6.02162 17.52881 0.073595 -0.029890 0.007909 7.61893 13.74528 17.52881 -0.073595 0.029890 0.007909 7.84240 13.70981 11.56172 0.016750 -0.010637 0.033154 3.86855 6.05709 11.56172 -0.016750 0.010637 0.033154 8.48169 6.84795 6.62052 0.000232 -0.005995 0.029076 3.22926 12.91895 6.62052 -0.000232 0.005995 0.029076 9.81575 16.76846 14.29308 0.007297 -0.069758 -0.040532 1.89520 2.99844 14.29308 -0.007297 0.069758 -0.040532 3.95559 18.00718 6.23588 0.029595 -0.001011 0.033327 7.75536 1.75972 6.23588 -0.029595 0.001011 0.033327 3.21437 8.23110 14.37748 0.024732 -0.013468 0.062368 8.49658 11.53580 14.37748 -0.024732 0.013468 0.062368 4.62548 19.39834 6.54831 0.000450 -0.024741 0.004030 7.08547 0.36855 6.54831 -0.000450 0.024741 0.004030 3.60388 9.45823 15.27143 -0.016322 0.007418 0.023702 8.10707 10.30867 15.27143 0.016322 -0.007418 0.023702 7.92750 8.32916 6.27586 0.023068 -0.012218 0.020385 3.78345 11.43774 6.27586 -0.023068 0.012218 0.020385 9.21502 18.24747 14.43674 -0.055328 -0.018602 0.041179 2.49593 1.51943 14.43674 0.055328 0.018602 0.041179 8.33188 9.73059 6.84827 0.042323 0.005113 0.044727 3.37907 10.03630 6.84827 -0.042323 -0.005113 0.044727 9.46499 19.53878 15.32143 -0.071042 -0.029442 -0.012488 2.24596 0.22812 15.32143 0.071042 0.029442 -0.012488 8.72527 14.68093 8.90850 -0.014617 0.020605 0.001693 2.98569 5.08597 8.90850 0.014617 -0.020605 0.001693 3.26372 4.95487 20.25002 0.029460 0.002912 0.014124 8.44723 14.81202 20.25002 -0.029460 -0.002912 0.014124 7.68747 4.73759 16.89638 -0.002667 0.026062 0.015298 4.02348 15.02931 16.89638 0.002667 -0.026062 0.015298 4.33878 14.76169 12.00173 0.059488 -0.036095 -0.018621 7.37217 5.00521 12.00173 -0.059488 0.036095 -0.018621 8.00168 16.02617 8.51207 0.018901 0.006207 -0.009524 3.70927 3.74073 8.51207 -0.018901 -0.006207 -0.009524 4.39065 3.93516 20.73390 0.012702 -0.012489 0.016430 7.32030 15.83174 20.73390 -0.012702 0.012489 0.016430 6.81055 5.99846 16.49982 0.006647 0.031142 -0.023816 4.90040 13.76844 16.49982 -0.006647 -0.031142 -0.023816 5.14370 13.52124 12.57770 -0.022570 0.047423 -0.092092 6.56725 6.24566 12.57770 0.022570 -0.047423 -0.092092 3.41412 18.30844 12.53606 0.023265 -0.002751 -0.005416 8.29684 1.45846 12.53606 -0.023265 0.002751 -0.005416 8.79464 1.19999 16.87627 0.002003 -0.061730 0.016897 2.91631 18.56690 16.87627 -0.002003 0.061730 0.016897 2.32382 8.26541 20.45820 -0.067938 -0.078154 -0.010725 9.38713 11.50149 20.45820 0.067938 0.078154 -0.010725 10.02022 10.78268 8.82171 -0.056614 0.001298 0.019726 1.69073 8.98421 8.82171 0.056614 -0.001298 0.019726 4.10881 19.60806 13.18824 -0.049158 -0.086230 -0.076064 7.60214 0.15884 13.18824 0.049158 0.086230 -0.076064 7.29880 1.35980 16.45489 0.047696 0.031547 0.025008 4.41215 18.40709 16.45489 -0.047696 -0.031547 0.025008 3.62677 8.98331 20.88221 -0.050284 0.037876 -0.051605 8.08418 10.78359 20.88221 0.050284 -0.037876 -0.051605 8.68636 11.33493 8.30638 0.103195 0.029770 -0.003685 3.02459 8.43197 8.30638 -0.103195 -0.029770 -0.003685 7.50935 18.91288 9.02077 0.052113 -0.005481 -0.021182 4.20160 0.85402 9.02077 -0.052113 0.005481 -0.021182 3.72948 1.46624 20.34278 -0.083909 -0.058226 -0.010340 7.98148 18.30065 20.34278 0.083909 0.058226 -0.010340 6.46393 8.95035 17.05501 0.007281 -0.009954 0.009121 5.24702 10.81655 17.05501 -0.007281 0.009954 0.009121 4.93137 11.07982 12.56172 -0.055587 -0.011715 0.023244 6.77959 8.68707 12.56172 0.055587 0.011715 0.023244 8.81107 18.57293 8.26729 -0.081223 0.017159 0.010269 2.89988 1.19397 8.26729 0.081223 -0.017159 0.010269 2.21214 1.15642 20.79661 0.045242 -0.011968 -0.032043 9.49881 18.61048 20.79661 -0.045242 0.011968 -0.032043 7.80536 8.52130 16.36608 -0.013507 -0.021469 -0.001984 3.90559 11.24560 16.36608 0.013507 0.021469 -0.001984 3.96070 9.95394 13.07348 -0.078777 0.012475 0.000743 7.75025 9.81296 13.07348 0.078777 -0.012475 0.000743 4.88871 15.97393 8.50064 -0.012585 0.001347 0.007895 6.82224 3.79297 8.50064 0.012585 -0.001347 0.007895 7.04800 4.09804 20.57703 0.051333 0.019439 0.019431 4.66295 15.66886 20.57703 -0.051333 -0.019439 0.019431 3.87665 6.02809 16.56948 0.005714 0.022797 0.053447 7.83430 13.73881 16.56948 -0.005714 -0.022797 0.053447 7.93124 13.82541 12.55050 -0.003293 -0.007536 -0.013853 3.77971 5.94148 12.55050 0.003293 0.007536 -0.013853 4.97228 16.82222 9.82343 0.018523 0.002241 0.000790 6.73867 2.94468 9.82343 -0.018523 -0.002241 0.000790 7.16486 2.84544 19.63152 -0.015824 -0.005699 0.000205 4.54609 16.92145 19.63152 0.015824 0.005699 0.000205 4.11246 6.96559 17.83072 0.033871 0.000043 -0.009521 7.59849 12.80131 17.83072 -0.033871 -0.000043 -0.009521 8.25605 12.82872 11.37582 -0.011374 0.044674 0.006652 3.45490 6.93818 11.37582 0.011374 -0.044674 0.006652 8.17485 5.93549 6.38432 0.005941 -0.014976 0.012751 3.53610 13.83141 6.38432 -0.005941 0.014976 0.012751 9.30860 15.94668 14.51948 0.000565 0.044358 0.023061 2.40235 3.82022 14.51948 -0.000565 -0.044358 0.023061 9.45775 6.78666 6.77422 0.019502 0.029179 0.001634 2.25320 12.98024 6.77422 -0.019502 -0.029179 0.001634 10.69462 16.67753 14.75644 -0.019722 0.019732 0.006032 1.01633 3.08937 14.75644 0.019722 -0.019732 0.006032 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000001 -0.070529 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6332629002 eV energy without entropy= -1371.6332629002 energy(sigma->0) = -1371.63326290 d Force = 0.1002270E-01[ 0.301E-03, 0.197E-01] d Energy = 0.9959743E-02 0.630E-04 d Force =-0.4966146E+02[-0.496E+02,-0.497E+02] d Ewald =-0.4966139E+02-0.723E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8972837E-02 (-0.2581897E+00) number of electron 1120.0000015 magnetization augmentation part 70.0361598 magnetization free energy = -0.134980036720E+04 energy without entropy= -0.134980036720E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.5665697E-02 (-0.6300958E-02) number of electron 1120.0000015 magnetization augmentation part 70.0372504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0414 1.0414 free energy = -0.134980603290E+04 energy without entropy= -0.134980603290E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3519881E-03 (-0.1585877E-03) number of electron 1120.0000015 magnetization augmentation part 70.0370106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4411 1.0462 1.8360 free energy = -0.134980568091E+04 energy without entropy= -0.134980568091E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.5681725E-04 (-0.8799161E-04) number of electron 1120.0000015 magnetization augmentation part 70.0370106 magnetization free energy = -0.134980562410E+04 energy without entropy= -0.134980562410E+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 -39.5475 2 -39.5475 3 -38.0491 4 -38.0491 5 -39.1663 6 -39.1663 7 -37.6202 8 -37.6202 9 -37.9917 10 -37.9917 11 -37.1051 12 -37.1051 13 -36.8522 14 -36.8522 15 -38.5390 16 -38.5390 17 -41.9139 18 -43.8603 19 -43.5011 20 -41.9454 21 -42.3288 22 -42.3288 23 -41.0777 24 -41.0777 25 -42.1746 26 -42.1746 27 -41.0968 28 -41.0968 29 -40.8544 30 -40.8544 31 -42.6730 32 -42.6730 33 -98.1469 34 -98.1469 35 -97.3739 36 -97.3739 37 -96.3487 38 -96.3487 39 -98.9766 40 -98.9766 41 -98.3567 42 -98.3567 43 -96.2170 44 -96.2170 45 -96.8368 46 -96.8368 47 -98.1232 48 -98.1232 49 -97.1653 50 -97.1653 51 -96.3192 52 -96.3192 53 -96.5347 54 -96.5347 55 -95.8795 56 -95.8795 57 -95.8744 58 -95.8744 59 -95.6677 60 -95.6677 61 -94.2635 62 -94.2635 63 -97.1664 64 -97.1664 65 -77.8634 66 -77.8634 67 -76.0063 68 -76.0063 69 -76.3892 70 -76.3892 71 -77.8535 72 -77.8535 73 -77.7951 74 -77.7951 75 -76.8119 76 -76.8119 77 -76.2022 78 -76.2022 79 -78.4128 80 -78.4128 81 -77.6231 82 -77.6231 83 -76.8967 84 -76.8967 85 -75.9835 86 -75.9835 87 -78.4916 88 -78.4916 89 -77.6283 90 -77.6283 91 -77.1186 92 -77.1186 93 -75.5619 94 -75.5619 95 -78.7925 96 -78.7925 97 -78.2526 98 -78.2526 99 -75.5891 100 -75.5891 101 -76.6162 102 -76.6162 103 -77.6485 104 -77.6485 105 -77.9471 106 -77.9471 107 -76.1380 108 -76.1380 109 -76.4352 110 -76.4352 111 -77.8432 112 -77.8432 113 -77.7369 114 -77.7369 115 -76.9649 116 -76.9649 117 -76.0723 118 -76.0723 119 -78.5239 120 -78.5239 121 -77.7292 122 -77.7292 123 -75.6219 124 -75.6219 125 -76.1828 126 -76.1828 127 -77.4481 128 -77.4481 129 -79.6510 130 -79.6510 131 -78.4198 132 -78.4198 133 -79.3871 134 -79.3871 135 -77.7649 136 -77.7649 137 -78.7564 138 -78.7564 139 -77.0139 140 -77.0139 141 -77.5395 142 -77.5395 143 -77.8698 144 -77.8698 145 -77.3313 146 -77.3313 147 -77.9203 148 -77.9203 149 -76.0323 150 -76.0323 151 -79.3165 152 -79.3165 153 -78.7208 154 -78.7208 155 -76.8916 156 -76.8916 157 -77.8048 158 -77.8048 159 -78.0550 160 -78.0550 161 -78.5983 162 -78.5983 163 -77.2773 164 -77.2773 165 -77.2016 166 -77.2016 167 -78.0447 168 -78.0447 169 -78.8376 170 -78.8376 171 -77.6354 172 -77.6354 173 -42.6735 174 -42.6735 175 -41.8717 176 -41.8717 177 -43.2822 178 -43.2822 179 -41.5607 180 -41.5607 181 -42.1671 182 -42.1671 183 -40.6551 184 -40.6551 185 -42.9960 186 -42.9960 187 -41.1319 188 -41.1319 189 -42.3690 190 -42.3690 191 -39.4228 192 -39.4228 193 -40.7572 194 -40.7572 195 -40.9120 196 -40.9120 197 -41.9181 198 -41.9181 199 -41.1719 200 -41.1719 201 -41.2182 202 -41.2182 203 -41.1265 204 -41.1265 205 -40.8687 206 -40.8687 207 -41.1808 208 -41.1808 209 -39.2990 210 -39.2990 211 -42.8676 212 -42.8676 213 -40.5849 214 -40.5849 215 -41.4915 216 -41.4915 217 -39.4372 218 -39.4372 219 -42.8075 220 -42.8075 221 -42.4237 222 -42.4237 223 -40.9419 224 -40.9419 225 -41.2178 226 -41.2178 227 -41.7968 228 -41.7968 229 -42.1756 230 -42.1756 231 -39.7840 232 -39.7840 233 -41.4666 234 -41.4666 235 -41.1957 236 -41.1957 237 -42.1661 238 -42.1661 239 -41.4324 240 -41.4324 241 -40.8772 242 -40.8772 243 -41.3231 244 -41.3231 245 -41.9729 246 -41.9729 247 -39.9987 248 -39.9987 249 -40.4056 250 -40.4056 251 -41.4512 252 -41.4512 253 -42.3183 254 -42.3183 255 -41.2039 256 -41.2039 257 -42.3327 258 -42.3327 259 -40.8914 260 -40.8914 E-fermi : -1.5001 XC(G=0): -5.0766 alpha+bet : -4.2727 Fermi energy: -1.5001149556 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2652 2.00000 2 -32.2652 2.00000 3 -31.9034 2.00000 4 -31.9034 2.00000 5 -31.2656 2.00000 6 -31.2656 2.00000 7 -30.7662 2.00000 8 -30.7662 2.00000 9 -30.7255 2.00000 10 -30.7255 2.00000 11 -30.3541 2.00000 12 -30.3541 2.00000 13 -29.8333 2.00000 14 -29.8333 2.00000 15 -29.5824 2.00000 16 -29.5824 2.00000 17 -27.4401 2.00000 18 -27.3946 2.00000 19 -26.7829 2.00000 20 -26.7389 2.00000 21 -26.5776 2.00000 22 -26.5409 2.00000 23 -26.5223 2.00000 24 -26.4732 2.00000 25 -25.8269 2.00000 26 -25.7580 2.00000 27 -25.2503 2.00000 28 -25.1766 2.00000 29 -24.7419 2.00000 30 -24.6894 2.00000 31 -24.5916 2.00000 32 -24.5475 2.00000 33 -24.2119 2.00000 34 -24.1886 2.00000 35 -24.1345 2.00000 36 -24.0908 2.00000 37 -23.9571 2.00000 38 -23.9010 2.00000 39 -23.4855 2.00000 40 -23.4092 2.00000 41 -23.4048 2.00000 42 -23.3592 2.00000 43 -23.3428 2.00000 44 -23.3347 2.00000 45 -23.3025 2.00000 46 -23.2738 2.00000 47 -23.2395 2.00000 48 -23.2344 2.00000 49 -23.1960 2.00000 50 -23.1745 2.00000 51 -23.1233 2.00000 52 -23.1062 2.00000 53 -23.0996 2.00000 54 -23.0785 2.00000 55 -22.7672 2.00000 56 -22.7626 2.00000 57 -22.7581 2.00000 58 -22.7493 2.00000 59 -22.6428 2.00000 60 -22.6390 2.00000 61 -22.6256 2.00000 62 -22.5864 2.00000 63 -22.5807 2.00000 64 -22.5792 2.00000 65 -22.4892 2.00000 66 -22.4799 2.00000 67 -22.4746 2.00000 68 -22.4736 2.00000 69 -22.4679 2.00000 70 -22.4549 2.00000 71 -22.4492 2.00000 72 -22.3957 2.00000 73 -22.3944 2.00000 74 -22.3862 2.00000 75 -22.3468 2.00000 76 -22.3384 2.00000 77 -22.3100 2.00000 78 -22.3081 2.00000 79 -22.2818 2.00000 80 -22.2682 2.00000 81 -22.2653 2.00000 82 -22.2492 2.00000 83 -22.2098 2.00000 84 -22.1888 2.00000 85 -22.1823 2.00000 86 -22.1816 2.00000 87 -22.1126 2.00000 88 -22.1005 2.00000 89 -21.9395 2.00000 90 -21.9381 2.00000 91 -21.8562 2.00000 92 -21.8551 2.00000 93 -21.8386 2.00000 94 -21.8000 2.00000 95 -21.6680 2.00000 96 -21.6382 2.00000 97 -21.5865 2.00000 98 -21.5839 2.00000 99 -21.5557 2.00000 100 -21.5550 2.00000 101 -21.5126 2.00000 102 -21.5080 2.00000 103 -21.5035 2.00000 104 -21.4584 2.00000 105 -21.1076 2.00000 106 -21.0992 2.00000 107 -21.0423 2.00000 108 -21.0141 2.00000 109 -20.9170 2.00000 110 -20.8647 2.00000 111 -20.8246 2.00000 112 -20.7883 2.00000 113 -20.5617 2.00000 114 -20.5213 2.00000 115 -20.4882 2.00000 116 -20.4798 2.00000 117 -20.4738 2.00000 118 -20.4523 2.00000 119 -20.4421 2.00000 120 -20.4184 2.00000 121 -20.3823 2.00000 122 -20.3290 2.00000 123 -20.3212 2.00000 124 -20.3015 2.00000 125 -16.8311 2.00000 126 -16.8311 2.00000 127 -16.7288 2.00000 128 -16.7285 2.00000 129 -16.2703 2.00000 130 -16.2701 2.00000 131 -15.9425 2.00000 132 -15.9425 2.00000 133 -15.8164 2.00000 134 -15.8162 2.00000 135 -15.7143 2.00000 136 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0.068246 -0.043908 0.015462 7.61615 13.74431 17.52899 -0.068246 0.043908 0.015462 7.84277 13.71019 11.56292 -0.018548 0.018821 -0.023035 3.86818 6.05670 11.56292 0.018548 -0.018821 -0.023035 8.48169 6.84656 6.62221 -0.010151 0.002491 0.024384 3.22926 12.92034 6.62221 0.010151 -0.002491 0.024384 9.81594 16.76714 14.29185 0.013358 -0.035418 -0.047179 1.89501 2.99975 14.29185 -0.013358 0.035418 -0.047179 3.95560 18.00827 6.23645 0.016916 0.028111 0.028835 7.75535 1.75863 6.23645 -0.016916 -0.028111 0.028835 3.21631 8.23011 14.38039 0.024894 -0.052476 0.061843 8.49464 11.53678 14.38039 -0.024894 0.052476 0.061843 4.62462 19.39910 6.54812 0.006239 -0.011870 0.005756 7.08634 0.36780 6.54812 -0.006239 0.011870 0.005756 3.60595 9.46048 15.26997 -0.023285 0.000849 0.011326 8.10500 10.30642 15.26997 0.023285 -0.000849 0.011326 7.92735 8.32887 6.27677 0.009590 0.017235 0.013695 3.78361 11.43803 6.27677 -0.009590 -0.017235 0.013695 9.21440 18.24829 14.43470 -0.050197 -0.032667 0.043525 2.49656 1.51861 14.43470 0.050197 0.032667 0.043525 8.33328 9.72989 6.84962 0.002870 -0.008284 0.010954 3.37768 10.03700 6.84962 -0.002870 0.008284 0.010954 9.46175 19.53598 15.32438 -0.054542 -0.020048 0.002490 2.24920 0.23091 15.32438 0.054542 0.020048 0.002490 8.72451 14.68044 8.90785 0.003712 0.001499 -0.006009 2.98644 5.08646 8.90785 -0.003712 -0.001499 -0.006009 3.26434 4.95525 20.25069 0.026615 0.005169 0.014668 8.44661 14.81165 20.25069 -0.026615 -0.005169 0.014668 7.68924 4.73780 16.89642 -0.004855 0.026652 0.019292 4.02171 15.02910 16.89642 0.004855 -0.026652 0.019292 4.33838 14.76199 12.00044 -0.001802 0.032229 0.018304 7.37257 5.00491 12.00044 0.001802 -0.032229 0.018304 8.00297 16.02647 8.51268 0.017793 0.001015 -0.006257 3.70798 3.74043 8.51268 -0.017793 -0.001015 -0.006257 4.39151 3.93587 20.73457 0.014427 -0.014472 0.019583 7.31944 15.83103 20.73457 -0.014427 0.014472 0.019583 6.81225 5.99842 16.49940 0.007844 0.014930 -0.000584 4.89870 13.76848 16.49940 -0.007844 -0.014930 -0.000584 5.14241 13.52168 12.57600 -0.027335 0.047131 -0.075495 6.56854 6.24521 12.57600 0.027335 -0.047131 -0.075495 3.41335 18.30982 12.53145 0.012861 -0.045825 0.010616 8.29760 1.45708 12.53145 -0.012861 0.045825 0.010616 8.79779 1.19566 16.87796 -0.006204 -0.063184 0.018853 2.91316 18.57124 16.87796 0.006204 0.063184 0.018853 2.32264 8.26336 20.45634 -0.027776 -0.025405 -0.006834 9.38831 11.50354 20.45634 0.027776 0.025405 -0.006834 10.02244 10.77963 8.82634 -0.046769 -0.001922 0.024627 1.68851 8.98727 8.82634 0.046769 0.001922 0.024627 4.11208 19.60365 13.18768 -0.034648 -0.066815 -0.040198 7.59888 0.16325 13.18768 0.034648 0.066815 -0.040198 7.30271 1.36238 16.45472 0.059965 0.021643 0.031602 4.40824 18.40451 16.45472 -0.059965 -0.021643 0.031602 3.62576 8.98356 20.88104 0.012160 0.017940 -0.016970 8.08519 10.78334 20.88104 -0.012160 -0.017940 -0.016970 8.69357 11.33829 8.30735 0.113364 -0.000883 0.002150 3.01738 8.42861 8.30735 -0.113364 0.000883 0.002150 7.50836 18.91201 9.02401 0.048712 -0.002235 -0.019369 4.20259 0.85489 9.02401 -0.048712 0.002235 -0.019369 3.72708 1.46834 20.34154 -0.029475 -0.001685 -0.009649 7.98387 18.29856 20.34154 0.029475 0.001685 -0.009649 6.46192 8.95035 17.05654 0.049813 0.005076 -0.002256 5.24903 10.81655 17.05654 -0.049813 -0.005076 -0.002256 4.92653 11.07943 12.56794 -0.052975 -0.007963 0.030154 6.78442 8.68746 12.56794 0.052975 0.007963 0.030154 8.80796 18.57086 8.26836 -0.077974 0.019471 0.004332 2.90299 1.19604 8.26836 0.077974 -0.019471 0.004332 2.21199 1.15711 20.79583 0.007570 0.009065 -0.009768 9.49897 18.60979 20.79583 -0.007570 -0.009065 -0.009768 7.80300 8.51900 16.36612 -0.022462 -0.007900 0.003394 3.90796 11.24789 16.36612 0.022462 0.007900 0.003394 3.95829 9.94763 13.07231 -0.074794 0.015671 0.014237 7.75266 9.81927 13.07231 0.074794 -0.015671 0.014237 4.89045 15.97446 8.50149 -0.024419 0.006764 -0.032175 6.82050 3.79244 8.50149 0.024419 -0.006764 -0.032175 7.05156 4.09824 20.57639 0.021100 -0.005696 -0.035283 4.65939 15.66866 20.57639 -0.021100 0.005696 -0.035283 3.87767 6.02939 16.57028 0.003143 0.019611 0.043354 7.83328 13.73751 16.57028 -0.003143 -0.019611 0.043354 7.93087 13.82560 12.55048 0.003076 -0.005076 0.033329 3.78008 5.94130 12.55048 -0.003076 0.005076 0.033329 4.97530 16.82277 9.82366 0.011685 0.031842 0.007930 6.73565 2.94413 9.82366 -0.011685 -0.031842 0.007930 7.16428 2.84409 19.63160 -0.031904 0.015587 0.000813 4.54668 16.92281 19.63160 0.031904 -0.015587 0.000813 4.11851 6.96656 17.83015 0.033645 0.013696 -0.001725 7.59244 12.80034 17.83015 -0.033645 -0.013696 -0.001725 8.25668 12.83045 11.37615 0.002569 0.010996 0.001943 3.45427 6.93645 11.37615 -0.002569 -0.010996 0.001943 8.17589 5.93394 6.38556 0.004617 -0.016678 0.011247 3.53506 13.83296 6.38556 -0.004617 0.016678 0.011247 9.30849 15.94653 14.51805 -0.013498 0.016633 0.032433 2.40246 3.82036 14.51805 0.013498 -0.016633 0.032433 9.45794 6.78717 6.77501 0.021782 0.025836 0.001121 2.25301 12.97973 6.77501 -0.021782 -0.025836 0.001121 10.69408 16.67668 14.75620 -0.012632 0.018237 0.008799 1.01687 3.09022 14.75620 0.012632 -0.018237 0.008799 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000001 -0.002511 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6484258901 eV energy without entropy= -1371.6484258901 energy(sigma->0) = -1371.64842589 d Force = 0.1459970E-01[ 0.974E-02, 0.195E-01] d Energy = 0.1516299E-01-0.563E-03 d Force =-0.2295306E+02[-0.229E+02,-0.230E+02] d Ewald =-0.2295306E+02 0.163E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015163 1 .order -0.014600 -0.019463 -0.009737 (g-gl).g = 0.630E-01 g.g = 0.644E-01 gl.gl = 0.121E+00 g(Force) = 0.644E-01 g(Stress)= 0.000E+00 ortho = 0.102E-02 gamma = 0.52020 trial = 0.29982 opt step = 0.49109 (harmonic = 0.59996) maximal distance =0.01180015 next E = -1371.651678 (d E = -0.01841) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.2321088E-02 (-0.1056105E+00) number of electron 1120.0000022 magnetization augmentation part 70.0362990 magnetization free energy = -0.134980800200E+04 energy without entropy= -0.134980800200E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2290067E-02 (-0.2593030E-02) number of electron 1120.0000022 magnetization augmentation part 70.0371577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0577 1.0577 free energy = -0.134981029207E+04 energy without entropy= -0.134981029207E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1517898E-03 (-0.7038816E-04) number of electron 1120.0000022 magnetization augmentation part 70.0370748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4361 1.0287 1.8434 free energy = -0.134981014028E+04 energy without entropy= -0.134981014028E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.2346070E-04 (-0.3884608E-04) number of electron 1120.0000022 magnetization augmentation part 70.0370748 magnetization free energy = -0.134981011682E+04 energy without entropy= -0.134981011682E+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 -39.5468 2 -39.5468 3 -38.0531 4 -38.0531 5 -39.1663 6 -39.1663 7 -37.6185 8 -37.6185 9 -37.9915 10 -37.9915 11 -37.1076 12 -37.1076 13 -36.8541 14 -36.8541 15 -38.5397 16 -38.5397 17 -41.9176 18 -43.8621 19 -43.4931 20 -41.9453 21 -42.3308 22 -42.3308 23 -41.0862 24 -41.0862 25 -42.1828 26 -42.1828 27 -41.0972 28 -41.0972 29 -40.8555 30 -40.8555 31 -42.6763 32 -42.6763 33 -98.1521 34 -98.1521 35 -97.3786 36 -97.3786 37 -96.3461 38 -96.3461 39 -98.9803 40 -98.9803 41 -98.3599 42 -98.3599 43 -96.2167 44 -96.2167 45 -96.8394 46 -96.8394 47 -98.1228 48 -98.1228 49 -97.1662 50 -97.1662 51 -96.3168 52 -96.3168 53 -96.5354 54 -96.5354 55 -95.8819 56 -95.8819 57 -95.8727 58 -95.8727 59 -95.6676 60 -95.6676 61 -94.2657 62 -94.2657 63 -97.1680 64 -97.1680 65 -77.8706 66 -77.8706 67 -76.0079 68 -76.0079 69 -76.3966 70 -76.3966 71 -77.8520 72 -77.8520 73 -77.8015 74 -77.8015 75 -76.8089 76 -76.8089 77 -76.2034 78 -76.2034 79 -78.4193 80 -78.4193 81 -77.6283 82 -77.6283 83 -76.9026 84 -76.9026 85 -75.9732 86 -75.9732 87 -78.5010 88 -78.5010 89 -77.6376 90 -77.6376 91 -77.1193 92 -77.1193 93 -75.5462 94 -75.5462 95 -78.7970 96 -78.7970 97 -78.2499 98 -78.2499 99 -75.5850 100 -75.5850 101 -76.6211 102 -76.6211 103 -77.6467 104 -77.6467 105 -77.9521 106 -77.9521 107 -76.1380 108 -76.1380 109 -76.4402 110 -76.4402 111 -77.8445 112 -77.8445 113 -77.7368 114 -77.7368 115 -76.9790 116 -76.9790 117 -76.0870 118 -76.0870 119 -78.5178 120 -78.5178 121 -77.7335 122 -77.7335 123 -75.6240 124 -75.6240 125 -76.1760 126 -76.1760 127 -77.4477 128 -77.4477 129 -79.6491 130 -79.6491 131 -78.4183 132 -78.4183 133 -79.3881 134 -79.3881 135 -77.7698 136 -77.7698 137 -78.7585 138 -78.7585 139 -77.0170 140 -77.0170 141 -77.5414 142 -77.5414 143 -77.8773 144 -77.8773 145 -77.3403 146 -77.3403 147 -77.9196 148 -77.9196 149 -76.0261 150 -76.0261 151 -79.3153 152 -79.3153 153 -78.7238 154 -78.7238 155 -76.8942 156 -76.8942 157 -77.8047 158 -77.8047 159 -78.0502 160 -78.0502 161 -78.6016 162 -78.6016 163 -77.2805 164 -77.2805 165 -77.2021 166 -77.2021 167 -78.0487 168 -78.0487 169 -78.8403 170 -78.8403 171 -77.6363 172 -77.6363 173 -42.6656 174 -42.6656 175 -41.8744 176 -41.8744 177 -43.2820 178 -43.2820 179 -41.5576 180 -41.5576 181 -42.1636 182 -42.1636 183 -40.6643 184 -40.6643 185 -42.9877 186 -42.9877 187 -41.1394 188 -41.1394 189 -42.3757 190 -42.3757 191 -39.4259 192 -39.4259 193 -40.7567 194 -40.7567 195 -40.9392 196 -40.9392 197 -41.9196 198 -41.9196 199 -41.1747 200 -41.1747 201 -41.2162 202 -41.2162 203 -41.1355 204 -41.1355 205 -40.8815 206 -40.8815 207 -41.1799 208 -41.1799 209 -39.2838 210 -39.2838 211 -42.8676 212 -42.8676 213 -40.6028 214 -40.6028 215 -41.4894 216 -41.4894 217 -39.4422 218 -39.4422 219 -42.7986 220 -42.7986 221 -42.4271 222 -42.4271 223 -40.9569 224 -40.9569 225 -41.2078 226 -41.2078 227 -41.7922 228 -41.7922 229 -42.1766 230 -42.1766 231 -39.7940 232 -39.7940 233 -41.4651 234 -41.4651 235 -41.1918 236 -41.1918 237 -42.1770 238 -42.1770 239 -41.4243 240 -41.4243 241 -40.8792 242 -40.8792 243 -41.3343 244 -41.3343 245 -41.9813 246 -41.9813 247 -39.9950 248 -39.9950 249 -40.4062 250 -40.4062 251 -41.4602 252 -41.4602 253 -42.3216 254 -42.3216 255 -41.2113 256 -41.2113 257 -42.3357 258 -42.3357 259 -40.8936 260 -40.8936 E-fermi : -1.5027 XC(G=0): -5.0767 alpha+bet : -4.2727 Fermi energy: -1.5026828458 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2645 2.00000 2 -32.2645 2.00000 3 -31.9035 2.00000 4 -31.9034 2.00000 5 -31.2664 2.00000 6 -31.2664 2.00000 7 -30.7701 2.00000 8 -30.7701 2.00000 9 -30.7255 2.00000 10 -30.7255 2.00000 11 -30.3525 2.00000 12 -30.3524 2.00000 13 -29.8358 2.00000 14 -29.8358 2.00000 15 -29.5843 2.00000 16 -29.5843 2.00000 17 -27.4421 2.00000 18 -27.3963 2.00000 19 -26.7886 2.00000 20 -26.7446 2.00000 21 -26.5798 2.00000 22 -26.5378 2.00000 23 -26.5243 2.00000 24 -26.4701 2.00000 25 -25.8303 2.00000 26 -25.7618 2.00000 27 -25.2515 2.00000 28 -25.1774 2.00000 29 -24.7359 2.00000 30 -24.6839 2.00000 31 -24.5909 2.00000 32 -24.5469 2.00000 33 -24.2092 2.00000 34 -24.1859 2.00000 35 -24.1308 2.00000 36 -24.0868 2.00000 37 -23.9545 2.00000 38 -23.8980 2.00000 39 -23.4893 2.00000 40 -23.4119 2.00000 41 -23.4082 2.00000 42 -23.3627 2.00000 43 -23.3452 2.00000 44 -23.3368 2.00000 45 -23.3028 2.00000 46 -23.2766 2.00000 47 -23.2482 2.00000 48 -23.2415 2.00000 49 -23.2010 2.00000 50 -23.1825 2.00000 51 -23.1248 2.00000 52 -23.1064 2.00000 53 -23.0993 2.00000 54 -23.0784 2.00000 55 -22.7705 2.00000 56 -22.7698 2.00000 57 -22.7656 2.00000 58 -22.7508 2.00000 59 -22.6484 2.00000 60 -22.6348 2.00000 61 -22.6346 2.00000 62 -22.5943 2.00000 63 -22.5863 2.00000 64 -22.5763 2.00000 65 -22.4917 2.00000 66 -22.4818 2.00000 67 -22.4748 2.00000 68 -22.4712 2.00000 69 -22.4691 2.00000 70 -22.4673 2.00000 71 -22.4621 2.00000 72 -22.4034 2.00000 73 -22.3918 2.00000 74 -22.3822 2.00000 75 -22.3557 2.00000 76 -22.3433 2.00000 77 -22.3061 2.00000 78 -22.3060 2.00000 79 -22.2829 2.00000 80 -22.2711 2.00000 81 -22.2663 2.00000 82 -22.2474 2.00000 83 -22.2096 2.00000 84 -22.1862 2.00000 85 -22.1823 2.00000 86 -22.1816 2.00000 87 -22.1194 2.00000 88 -22.1073 2.00000 89 -21.9374 2.00000 90 -21.9361 2.00000 91 -21.8581 2.00000 92 -21.8569 2.00000 93 -21.8504 2.00000 94 -21.8124 2.00000 95 -21.6736 2.00000 96 -21.6432 2.00000 97 -21.5907 2.00000 98 -21.5895 2.00000 99 -21.5574 2.00000 100 -21.5565 2.00000 101 -21.5198 2.00000 102 -21.5137 2.00000 103 -21.5112 2.00000 104 -21.4648 2.00000 105 -21.1159 2.00000 106 -21.1054 2.00000 107 -21.0466 2.00000 108 -21.0187 2.00000 109 -20.9108 2.00000 110 -20.8559 2.00000 111 -20.8147 2.00000 112 -20.7821 2.00000 113 -20.5694 2.00000 114 -20.5350 2.00000 115 -20.4755 2.00000 116 -20.4734 2.00000 117 -20.4721 2.00000 118 -20.4501 2.00000 119 -20.4328 2.00000 120 -20.4011 2.00000 121 -20.3835 2.00000 122 -20.3310 2.00000 123 -20.3206 2.00000 124 -20.2995 2.00000 125 -16.8324 2.00000 126 -16.8323 2.00000 127 -16.7300 2.00000 128 -16.7297 2.00000 129 -16.2706 2.00000 130 -16.2703 2.00000 131 -15.9400 2.00000 132 -15.9399 2.00000 133 -15.8156 2.00000 134 -15.8154 2.00000 135 -15.7138 2.00000 136 -15.7135 2.00000 137 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.86961 5.57797 6.66773 0.013768 -0.021895 0.005385 6.84135 14.18893 6.66773 -0.013768 0.021895 0.005385 5.69230 15.93583 14.59617 0.000096 -0.018622 -0.014888 6.01865 3.83107 14.59617 -0.000096 0.018622 -0.014888 10.73838 16.00248 6.46260 0.011739 -0.019393 -0.040578 0.97257 3.76441 6.46260 -0.011739 0.019393 -0.040578 9.66401 6.11000 14.43479 0.000488 -0.023315 -0.032338 2.04694 13.65690 14.43479 -0.000488 0.023315 -0.032338 9.80210 15.91708 11.62981 0.000175 -0.011282 -0.002588 1.90885 3.84982 11.62981 -0.000175 0.011282 -0.002588 1.97106 4.07006 17.88122 0.027259 0.017551 0.008491 9.73990 15.69684 17.88122 -0.027259 -0.017551 0.008491 8.83135 6.14869 19.45199 -0.011584 0.014457 0.000196 2.87961 13.61821 19.45199 0.011584 -0.014457 0.000196 3.03870 13.83965 9.66854 -0.004483 0.000325 -0.008195 8.67225 5.92725 9.66854 0.004483 -0.000325 -0.008195 4.80091 0.00000 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17.52911 0.076184 -0.052763 0.019907 7.61438 13.74369 17.52911 -0.076184 0.052763 0.019907 7.84301 13.71044 11.56369 -0.035745 0.040076 -0.050611 3.86794 6.05646 11.56369 0.035745 -0.040076 -0.050611 8.48169 6.84567 6.62329 -0.009515 0.014430 0.024287 3.22926 12.92123 6.62329 0.009515 -0.014430 0.024287 9.81607 16.76630 14.29106 0.017040 -0.017123 -0.056539 1.89489 3.00059 14.29106 -0.017040 0.017123 -0.056539 3.95560 18.00896 6.23681 0.008639 0.047052 0.026289 7.75535 1.75794 6.23681 -0.008639 -0.047052 0.026289 3.21755 8.22948 14.38225 0.025280 -0.077682 0.062109 8.49340 11.53741 14.38225 -0.025280 0.077682 0.062109 4.62407 19.39958 6.54800 0.009266 -0.003442 0.006810 7.08689 0.36732 6.54800 -0.009266 0.003442 0.006810 3.60727 9.46191 15.26904 -0.027153 -0.003465 0.004086 8.10368 10.30499 15.26904 0.027153 0.003465 0.004086 7.92725 8.32868 6.27735 0.000948 0.036175 0.009855 3.78371 11.43822 6.27735 -0.000948 -0.036175 0.009855 9.21400 18.24881 14.43340 -0.046976 -0.041845 0.045592 2.49696 1.51809 14.43340 0.046976 0.041845 0.045592 8.33417 9.72945 6.85047 -0.022262 -0.016624 -0.010227 3.37679 10.03745 6.85047 0.022262 0.016624 -0.010227 9.45969 19.53420 15.32625 -0.044091 -0.014030 0.013009 2.25126 0.23270 15.32625 0.044091 0.014030 0.013009 8.72403 14.68013 8.90743 0.015134 -0.010576 -0.010417 2.98692 5.08677 8.90743 -0.015134 0.010576 -0.010417 3.26473 4.95549 20.25111 0.024396 0.006986 0.015784 8.44622 14.81141 20.25111 -0.024396 -0.006986 0.015784 7.69037 4.73793 16.89645 -0.005468 0.026803 0.022344 4.02058 15.02896 16.89645 0.005468 -0.026803 0.022344 4.33812 14.76218 11.99962 -0.041705 0.076599 0.042583 7.37283 5.00472 11.99962 0.041705 -0.076599 0.042583 8.00380 16.02666 8.51307 0.017044 -0.002314 -0.003973 3.70715 3.74024 8.51307 -0.017044 0.002314 -0.003973 4.39206 3.93633 20.73500 0.015616 -0.015710 0.022528 7.31889 15.83057 20.73500 -0.015616 0.015710 0.022528 6.81334 5.99840 16.49913 0.009013 0.004777 0.014772 4.89761 13.76850 16.49913 -0.009013 -0.004777 0.014772 5.14160 13.52197 12.57492 -0.030518 0.046691 -0.063584 6.56936 6.24493 12.57492 0.030518 -0.046691 -0.063584 3.41287 18.31069 12.52851 0.006269 -0.072975 0.021411 8.29809 1.45620 12.52851 -0.006269 0.072975 0.021411 8.79980 1.19289 16.87904 -0.011964 -0.063721 0.020574 2.91115 18.57401 16.87904 0.011964 0.063721 0.020574 2.32189 8.26206 20.45515 -0.001952 0.008393 -0.003609 9.38906 11.50484 20.45515 0.001952 -0.008393 -0.003609 10.02386 10.77768 8.82930 -0.041933 -0.003791 0.027946 1.68709 8.98922 8.82930 0.041933 0.003791 0.027946 4.11416 19.60084 13.18732 -0.025261 -0.054861 -0.016953 7.59679 0.16606 13.18732 0.025261 0.054861 -0.016953 7.30520 1.36403 16.45461 0.068415 0.015170 0.036785 4.40575 18.40287 16.45461 -0.068415 -0.015170 0.036785 3.62511 8.98371 20.88029 0.053591 0.005066 0.006021 8.08584 10.78318 20.88029 -0.053591 -0.005066 0.006021 8.69816 11.34043 8.30798 0.120562 -0.021072 0.006685 3.01279 8.42647 8.30798 -0.120562 0.021072 0.006685 7.50772 18.91145 9.02608 0.046106 -0.000350 -0.017796 4.20323 0.85545 9.02608 -0.046106 0.000350 -0.017796 3.72555 1.46967 20.34075 0.005179 0.035147 -0.008770 7.98540 18.29723 20.34075 -0.005179 -0.035147 -0.008770 6.46064 8.95035 17.05751 0.077253 0.014564 -0.008728 5.25031 10.81655 17.05751 -0.077253 -0.014564 -0.008728 4.92345 11.07918 12.57191 -0.051494 -0.006103 0.035422 6.78750 8.68771 12.57191 0.051494 0.006103 0.035422 8.80598 18.56954 8.26904 -0.076085 0.020375 0.000644 2.90497 1.19735 8.26904 0.076085 -0.020375 0.000644 2.21189 1.15755 20.79533 -0.017260 0.023148 0.005136 9.49907 18.60935 20.79533 0.017260 -0.023148 0.005136 7.80149 8.51754 16.36615 -0.028415 0.000488 0.007231 3.90946 11.24936 16.36615 0.028415 -0.000488 0.007231 3.95675 9.94360 13.07156 -0.071994 0.017363 0.023077 7.75420 9.82330 13.07156 0.071994 -0.017363 0.023077 4.89156 15.97480 8.50204 -0.032202 0.010558 -0.057978 6.81939 3.79209 8.50204 0.032202 -0.010558 -0.057978 7.05383 4.09837 20.57599 0.001485 -0.022056 -0.069498 4.65712 15.66853 20.57599 -0.001485 0.022056 -0.069498 3.87832 6.03022 16.57080 0.001668 0.017864 0.037280 7.83264 13.73668 16.57080 -0.001668 -0.017864 0.037280 7.93064 13.82572 12.55046 0.007241 -0.003465 0.064166 3.78032 5.94118 12.55046 -0.007241 0.003465 0.064166 4.97722 16.82312 9.82381 0.007535 0.050583 0.012876 6.73373 2.94378 9.82381 -0.007535 -0.050583 0.012876 7.16391 2.84322 19.63165 -0.041945 0.028299 0.001676 4.54705 16.92368 19.63165 0.041945 -0.028299 0.001676 4.12237 6.96718 17.82978 0.034013 0.023286 0.003815 7.58858 12.79972 17.82978 -0.034013 -0.023286 0.003815 8.25708 12.83155 11.37636 0.011642 -0.010388 -0.000360 3.45387 6.93535 11.37636 -0.011642 0.010388 -0.000360 8.17656 5.93295 6.38636 0.003720 -0.018030 0.011084 3.53439 13.83394 6.38636 -0.003720 0.018030 0.011084 9.30842 15.94644 14.51713 -0.022246 -0.001233 0.038567 2.40253 3.82046 14.51713 0.022246 0.001233 0.038567 9.45806 6.78750 6.77551 0.023002 0.023679 0.001303 2.25289 12.97940 6.77551 -0.023002 -0.023679 0.001303 10.69373 16.67613 14.75604 -0.008190 0.017003 0.010787 1.01722 3.09076 14.75604 0.008190 -0.017003 0.010787 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000001 -0.092831 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6534828436 eV energy without entropy= -1371.6534828436 energy(sigma->0) = -1371.65348284 d Force = 0.4592470E-02[ 0.297E-02, 0.621E-02] d Energy = 0.5056953E-02-0.464E-03 d Force =-0.1463437E+02[-0.146E+02,-0.146E+02] d Ewald =-0.1463436E+02-0.318E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1002590E-01 (-0.4211431E+00) number of electron 1120.0000034 magnetization augmentation part 70.0357356 magnetization free energy = -0.134980011437E+04 energy without entropy= -0.134980011437E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.9136523E-02 (-0.1025609E-01) number of electron 1120.0000034 magnetization augmentation part 70.0375352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0449 1.0449 free energy = -0.134980925090E+04 energy without entropy= -0.134980925090E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.6288296E-03 (-0.2656205E-03) number of electron 1120.0000034 magnetization augmentation part 70.0370711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4370 1.0432 1.8308 free energy = -0.134980862207E+04 energy without entropy= -0.134980862207E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1247476E-03 (-0.1506117E-03) number of electron 1120.0000034 magnetization augmentation part 70.0366970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 2.2099 0.9881 0.9881 free energy = -0.134980849732E+04 energy without entropy= -0.134980849732E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3682420E-05 (-0.2949693E-04) number of electron 1120.0000034 magnetization augmentation part 70.0366970 magnetization free energy = -0.134980850100E+04 energy without entropy= -0.134980850100E+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 -39.5450 2 -39.5450 3 -38.0601 4 -38.0601 5 -39.1659 6 -39.1659 7 -37.6157 8 -37.6157 9 -37.9910 10 -37.9910 11 -37.1124 12 -37.1124 13 -36.8579 14 -36.8579 15 -38.5403 16 -38.5403 17 -41.9235 18 -43.8649 19 -43.4767 20 -41.9460 21 -42.3336 22 -42.3336 23 -41.1023 24 -41.1023 25 -42.1974 26 -42.1974 27 -41.0976 28 -41.0976 29 -40.8582 30 -40.8582 31 -42.6826 32 -42.6826 33 -98.1619 34 -98.1619 35 -97.3875 36 -97.3875 37 -96.3421 38 -96.3421 39 -98.9877 40 -98.9877 41 -98.3649 42 -98.3649 43 -96.2161 44 -96.2161 45 -96.8456 46 -96.8456 47 -98.1222 48 -98.1222 49 -97.1671 50 -97.1671 51 -96.3113 52 -96.3113 53 -96.5360 54 -96.5360 55 -95.8871 56 -95.8871 57 -95.8678 58 -95.8678 59 -95.6670 60 -95.6670 61 -94.2704 62 -94.2704 63 -97.1708 64 -97.1708 65 -77.8841 66 -77.8841 67 -76.0107 68 -76.0107 69 -76.4120 70 -76.4120 71 -77.8486 72 -77.8486 73 -77.8133 74 -77.8133 75 -76.8017 76 -76.8017 77 -76.2067 78 -76.2067 79 -78.4321 80 -78.4321 81 -77.6378 82 -77.6378 83 -76.9138 84 -76.9138 85 -75.9527 86 -75.9527 87 -78.5196 88 -78.5196 89 -77.6551 90 -77.6551 91 -77.1199 92 -77.1199 93 -75.5156 94 -75.5156 95 -78.8059 96 -78.8059 97 -78.2430 98 -78.2430 99 -75.5771 100 -75.5771 101 -76.6322 102 -76.6322 103 -77.6433 104 -77.6433 105 -77.9609 106 -77.9609 107 -76.1376 108 -76.1376 109 -76.4514 110 -76.4514 111 -77.8470 112 -77.8470 113 -77.7353 114 -77.7353 115 -77.0071 116 -77.0071 117 -76.1182 118 -76.1182 119 -78.5043 120 -78.5043 121 -77.7411 122 -77.7411 123 -75.6280 124 -75.6280 125 -76.1623 126 -76.1623 127 -77.4468 128 -77.4468 129 -79.6440 130 -79.6440 131 -78.4155 132 -78.4155 133 -79.3895 134 -79.3895 135 -77.7787 136 -77.7787 137 -78.7616 138 -78.7616 139 -77.0234 140 -77.0234 141 -77.5452 142 -77.5452 143 -77.8921 144 -77.8921 145 -77.3576 146 -77.3576 147 -77.9169 148 -77.9169 149 -76.0146 150 -76.0146 151 -79.3121 152 -79.3121 153 -78.7284 154 -78.7284 155 -76.9004 156 -76.9004 157 -77.8043 158 -77.8043 159 -78.0405 160 -78.0405 161 -78.6072 162 -78.6072 163 -77.2867 164 -77.2867 165 -77.2035 166 -77.2035 167 -78.0565 168 -78.0565 169 -78.8452 170 -78.8452 171 -77.6380 172 -77.6380 173 -42.6499 174 -42.6499 175 -41.8804 176 -41.8804 177 -43.2810 178 -43.2810 179 -41.5522 180 -41.5522 181 -42.1559 182 -42.1559 183 -40.6819 184 -40.6819 185 -42.9705 186 -42.9705 187 -41.1529 188 -41.1529 189 -42.3881 190 -42.3881 191 -39.4323 192 -39.4323 193 -40.7551 194 -40.7551 195 -40.9927 196 -40.9927 197 -41.9219 198 -41.9219 199 -41.1803 200 -41.1803 201 -41.2117 202 -41.2117 203 -41.1532 204 -41.1532 205 -40.9058 206 -40.9058 207 -41.1770 208 -41.1770 209 -39.2541 210 -39.2541 211 -42.8662 212 -42.8662 213 -40.6366 214 -40.6366 215 -41.4843 216 -41.4843 217 -39.4532 218 -39.4532 219 -42.7800 220 -42.7800 221 -42.4317 222 -42.4317 223 -40.9877 224 -40.9877 225 -41.1884 226 -41.1884 227 -41.7829 228 -41.7829 229 -42.1774 230 -42.1774 231 -39.8146 232 -39.8146 233 -41.4626 234 -41.4626 235 -41.1836 236 -41.1836 237 -42.1981 238 -42.1981 239 -41.4075 240 -41.4075 241 -40.8833 242 -40.8833 243 -41.3563 244 -41.3563 245 -41.9968 246 -41.9968 247 -39.9873 248 -39.9873 249 -40.4071 250 -40.4071 251 -41.4780 252 -41.4780 253 -42.3274 254 -42.3274 255 -41.2261 256 -41.2261 257 -42.3409 258 -42.3409 259 -40.8980 260 -40.8980 E-fermi : -1.5069 XC(G=0): -5.0780 alpha+bet : -4.2727 Fermi energy: -1.5068893960 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2627 2.00000 2 -32.2627 2.00000 3 -31.9030 2.00000 4 -31.9030 2.00000 5 -31.2673 2.00000 6 -31.2673 2.00000 7 -30.7770 2.00000 8 -30.7770 2.00000 9 -30.7252 2.00000 10 -30.7252 2.00000 11 -30.3497 2.00000 12 -30.3497 2.00000 13 -29.8405 2.00000 14 -29.8405 2.00000 15 -29.5881 2.00000 16 -29.5881 2.00000 17 -27.4459 2.00000 18 -27.3997 2.00000 19 -26.7989 2.00000 20 -26.7550 2.00000 21 -26.5830 2.00000 22 -26.5315 2.00000 23 -26.5273 2.00000 24 -26.4638 2.00000 25 -25.8368 2.00000 26 -25.7689 2.00000 27 -25.2549 2.00000 28 -25.1799 2.00000 29 -24.7257 2.00000 30 -24.6746 2.00000 31 -24.5894 2.00000 32 -24.5455 2.00000 33 -24.2031 2.00000 34 -24.1796 2.00000 35 -24.1225 2.00000 36 -24.0779 2.00000 37 -23.9485 2.00000 38 -23.8912 2.00000 39 -23.4953 2.00000 40 -23.4170 2.00000 41 -23.4143 2.00000 42 -23.3683 2.00000 43 -23.3495 2.00000 44 -23.3404 2.00000 45 -23.3045 2.00000 46 -23.2840 2.00000 47 -23.2649 2.00000 48 -23.2547 2.00000 49 -23.2108 2.00000 50 -23.1994 2.00000 51 -23.1235 2.00000 52 -23.1031 2.00000 53 -23.0989 2.00000 54 -23.0783 2.00000 55 -22.7861 2.00000 56 -22.7832 2.00000 57 -22.7711 2.00000 58 -22.7532 2.00000 59 -22.6591 2.00000 60 -22.6516 2.00000 61 -22.6263 2.00000 62 -22.6090 2.00000 63 -22.5970 2.00000 64 -22.5702 2.00000 65 -22.4990 2.00000 66 -22.4955 2.00000 67 -22.4911 2.00000 68 -22.4786 2.00000 69 -22.4772 2.00000 70 -22.4646 2.00000 71 -22.4629 2.00000 72 -22.4177 2.00000 73 -22.3861 2.00000 74 -22.3743 2.00000 75 -22.3726 2.00000 76 -22.3517 2.00000 77 -22.3006 2.00000 78 -22.2984 2.00000 79 -22.2843 2.00000 80 -22.2803 2.00000 81 -22.2636 2.00000 82 -22.2419 2.00000 83 -22.2085 2.00000 84 -22.1819 2.00000 85 -22.1812 2.00000 86 -22.1809 2.00000 87 -22.1322 2.00000 88 -22.1203 2.00000 89 -21.9332 2.00000 90 -21.9319 2.00000 91 -21.8729 2.00000 92 -21.8616 2.00000 93 -21.8605 2.00000 94 -21.8358 2.00000 95 -21.6875 2.00000 96 -21.6550 2.00000 97 -21.6022 2.00000 98 -21.6009 2.00000 99 -21.5631 2.00000 100 -21.5606 2.00000 101 -21.5329 2.00000 102 -21.5313 2.00000 103 -21.5131 2.00000 104 -21.4712 2.00000 105 -21.1342 2.00000 106 -21.1205 2.00000 107 -21.0567 2.00000 108 -21.0291 2.00000 109 -20.8962 2.00000 110 -20.8379 2.00000 111 -20.7970 2.00000 112 -20.7737 2.00000 113 -20.5891 2.00000 114 -20.5644 2.00000 115 -20.4717 2.00000 116 -20.4568 2.00000 117 -20.4476 2.00000 118 -20.4460 2.00000 119 -20.4109 2.00000 120 -20.3860 2.00000 121 -20.3658 2.00000 122 -20.3349 2.00000 123 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10.47791 16.74599 0.069917 0.057070 0.006895 4.38119 10.32805 12.25941 -0.043210 -0.001532 -0.047913 7.32977 9.43885 12.25941 0.043210 0.001532 -0.047913 5.13823 15.92842 9.45385 0.062515 -0.067226 0.128671 6.57272 3.83848 9.45385 -0.062515 0.067226 0.128671 6.64246 3.69430 19.79399 0.123462 0.011587 0.120948 5.06849 16.07260 19.79399 -0.123462 -0.011587 0.120948 4.10012 6.02444 17.52935 0.076967 -0.066922 0.028234 7.61083 13.74246 17.52935 -0.076967 0.066922 0.028234 7.84348 13.71094 11.56522 -0.076859 0.085923 -0.108518 3.86747 6.05596 11.56522 0.076859 -0.085923 -0.108518 8.48169 6.84390 6.62545 -0.002990 0.032954 0.025473 3.22926 12.92300 6.62545 0.002990 -0.032954 0.025473 9.81631 16.76462 14.28949 0.021945 0.025877 -0.066661 1.89464 3.00227 14.28949 -0.021945 -0.025877 -0.066661 3.95560 18.01035 6.23753 -0.007836 0.083994 0.021135 7.75535 1.75655 6.23753 0.007836 -0.083994 0.021135 3.22003 8.22823 14.38597 0.026334 -0.128138 0.062835 8.49092 11.53867 14.38597 -0.026334 0.128138 0.062835 4.62296 19.40055 6.54776 0.016726 0.013500 0.009127 7.08799 0.36635 6.54776 -0.016726 -0.013500 0.009127 3.60992 9.46478 15.26718 -0.035182 -0.012642 -0.011152 8.10104 10.30212 15.26718 0.035182 0.012642 -0.011152 7.92705 8.32830 6.27851 -0.016224 0.073789 0.002027 3.78391 11.43860 6.27851 0.016224 -0.073789 0.002027 9.21320 18.24985 14.43080 -0.040632 -0.059562 0.049611 2.49776 1.51704 14.43080 0.040632 0.059562 0.049611 8.33594 9.72856 6.85219 -0.072792 -0.033086 -0.052647 3.37501 10.03834 6.85219 0.072792 0.033086 -0.052647 9.45556 19.53064 15.33000 -0.023126 -0.002555 0.033380 2.25539 0.23626 15.33000 0.023126 0.002555 0.033380 8.72306 14.67950 8.90659 0.038231 -0.034870 -0.019337 2.98789 5.08740 8.90659 -0.038231 0.034870 -0.019337 3.26551 4.95597 20.25197 0.020069 0.010462 0.017787 8.44544 14.81093 20.25197 -0.020069 -0.010462 0.017787 7.69263 4.73820 16.89650 -0.007070 0.027328 0.028676 4.01833 15.02869 16.89650 0.007070 -0.027328 0.028676 4.33760 14.76256 11.99797 -0.124087 0.168396 0.091965 7.37335 5.00434 11.99797 0.124087 -0.168396 0.091965 8.00545 16.02703 8.51384 0.015789 -0.008955 0.000754 3.70550 3.73986 8.51384 -0.015789 0.008955 0.000754 4.39316 3.93724 20.73587 0.017959 -0.018156 0.027951 7.31779 15.82966 20.73587 -0.017959 0.018156 0.027951 6.81551 5.99835 16.49860 0.011335 -0.015733 0.045536 4.89544 13.76854 16.49860 -0.011335 0.015733 0.045536 5.13996 13.52254 12.57275 -0.037626 0.047352 -0.042598 6.57099 6.24436 12.57275 0.037626 -0.047352 -0.042598 3.41189 18.31245 12.52263 -0.006462 -0.126076 0.041994 8.29906 1.45445 12.52263 0.006462 0.126076 0.041994 8.80382 1.18736 16.88120 -0.023465 -0.066354 0.023657 2.90713 18.57954 16.88120 0.023465 0.066354 0.023657 2.32038 8.25945 20.45278 0.049914 0.076241 0.002674 9.39057 11.50745 20.45278 -0.049914 -0.076241 0.002674 10.02669 10.77378 8.83522 -0.030846 -0.008065 0.035075 1.68426 8.99311 8.83522 0.030846 0.008065 0.035075 4.11833 19.59522 13.18660 -0.006764 -0.031428 0.028941 7.59263 0.17168 13.18660 0.006764 0.031428 0.028941 7.31019 1.36732 16.45438 0.085843 0.001394 0.047162 4.40076 18.39958 16.45438 -0.085843 -0.001394 0.047162 3.62382 8.98403 20.87879 0.135981 -0.020456 0.051949 8.08713 10.78287 20.87879 -0.135981 0.020456 0.051949 8.70736 11.34472 8.30922 0.134627 -0.061655 0.015999 3.00360 8.42218 8.30922 -0.134627 0.061655 0.015999 7.50645 18.91034 9.03021 0.040695 0.003376 -0.014418 4.20450 0.85656 9.03021 -0.040695 -0.003376 -0.014418 3.72250 1.47234 20.33917 0.074871 0.108947 -0.007364 7.98846 18.29456 20.33917 -0.074871 -0.108947 -0.007364 6.45808 8.95035 17.05946 0.130408 0.032884 -0.021927 5.25287 10.81655 17.05946 -0.130408 -0.032884 -0.021927 4.91728 11.07869 12.57985 -0.050416 -0.006006 0.043807 6.79367 8.68821 12.57985 0.050416 0.006006 0.043807 8.80202 18.56691 8.27041 -0.072144 0.022546 -0.006218 2.90893 1.19999 8.27041 0.072144 -0.022546 -0.006218 2.21168 1.15842 20.79433 -0.067302 0.051020 0.034855 9.49927 18.60847 20.79433 0.067302 -0.051020 0.034855 7.79848 8.51460 16.36620 -0.040391 0.017345 0.014838 3.91248 11.25230 16.36620 0.040391 -0.017345 0.014838 3.95368 9.93555 13.07007 -0.065304 0.021549 0.038779 7.75727 9.83135 13.07007 0.065304 -0.021549 0.038779 4.89378 15.97549 8.50313 -0.047463 0.017908 -0.111125 6.81717 3.79141 8.50313 0.047463 -0.017908 -0.111125 7.05837 4.09863 20.57518 -0.038815 -0.055218 -0.137839 4.65258 15.66827 20.57518 0.038815 0.055218 -0.137839 3.87961 6.03187 16.57183 -0.001136 0.014317 0.025312 7.83134 13.73502 16.57183 0.001136 -0.014317 0.025312 7.93016 13.82595 12.55043 0.015480 -0.000345 0.126165 3.78079 5.94094 12.55043 -0.015480 0.000345 0.126165 4.98107 16.82382 9.82410 -0.000843 0.088410 0.022989 6.72988 2.94307 9.82410 0.000843 -0.088410 0.022989 7.16317 2.84149 19.63175 -0.061684 0.053397 0.003275 4.54779 16.92541 19.63175 0.061684 -0.053397 0.003275 4.13009 6.96842 17.82905 0.034723 0.041098 0.014425 7.58086 12.79848 17.82905 -0.034723 -0.041098 0.014425 8.25789 12.83375 11.37679 0.029616 -0.053638 -0.005136 3.45307 6.93315 11.37679 -0.029616 0.053638 -0.005136 8.17789 5.93098 6.38795 0.002017 -0.020444 0.010447 3.53306 13.83591 6.38795 -0.002017 0.020444 0.010447 9.30828 15.94625 14.51530 -0.040200 -0.036991 0.050935 2.40267 3.82065 14.51530 0.040200 0.036991 0.050935 9.45831 6.78815 6.77651 0.025459 0.019156 0.001778 2.25265 12.97875 6.77651 -0.025459 -0.019156 0.001778 10.69305 16.67504 14.75573 0.000536 0.014880 0.014812 1.01791 3.09186 14.75573 -0.000536 -0.014880 0.014812 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000001 -0.252840 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6529298179 eV energy without entropy= -1371.6529298179 energy(sigma->0) = -1371.65292982 d Force =-0.7832893E-03[-0.751E-02, 0.595E-02] d Energy =-0.5530257E-03-0.230E-03 d Force =-0.2924854E+02[-0.292E+02,-0.293E+02] d Ewald =-0.2924853E+02-0.137E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7369819E-04 (-0.1311152E+00) number of electron 1120.0000028 magnetization augmentation part 70.0381094 magnetization free energy = -0.134980857102E+04 energy without entropy= -0.134980857102E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2824093E-02 (-0.3153778E-02) number of electron 1120.0000028 magnetization augmentation part 70.0373963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0316 1.0316 free energy = -0.134981139511E+04 energy without entropy= -0.134981139511E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1839937E-03 (-0.8131330E-04) number of electron 1120.0000028 magnetization augmentation part 70.0371577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 1.0537 1.7871 free energy = -0.134981121112E+04 energy without entropy= -0.134981121112E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2483104E-04 (-0.4436717E-04) number of electron 1120.0000028 magnetization augmentation part 70.0371577 magnetization free energy = -0.134981118628E+04 energy without entropy= -0.134981118628E+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 -39.5462 2 -39.5462 3 -38.0585 4 -38.0585 5 -39.1660 6 -39.1660 7 -37.6160 8 -37.6160 9 -37.9916 10 -37.9916 11 -37.1117 12 -37.1117 13 -36.8580 14 -36.8580 15 -38.5412 16 -38.5412 17 -41.9234 18 -43.8658 19 -43.4840 20 -41.9445 21 -42.3339 22 -42.3339 23 -41.0972 24 -41.0972 25 -42.1933 26 -42.1933 27 -41.0980 28 -41.0980 29 -40.8567 30 -40.8567 31 -42.6804 32 -42.6804 33 -98.1587 34 -98.1587 35 -97.3844 36 -97.3844 37 -96.3429 38 -96.3429 39 -98.9848 40 -98.9848 41 -98.3644 42 -98.3644 43 -96.2171 44 -96.2171 45 -96.8416 46 -96.8416 47 -98.1221 48 -98.1221 49 -97.1672 50 -97.1672 51 -96.3153 52 -96.3153 53 -96.5359 54 -96.5359 55 -95.8846 56 -95.8846 57 -95.8728 58 -95.8728 59 -95.6678 60 -95.6678 61 -94.2689 62 -94.2689 63 -97.1699 64 -97.1699 65 -77.8779 66 -77.8779 67 -76.0117 68 -76.0117 69 -76.3968 70 -76.3968 71 -77.8514 72 -77.8514 73 -77.8105 74 -77.8105 75 -76.8092 76 -76.8092 77 -76.2075 78 -76.2075 79 -78.4259 80 -78.4259 81 -77.6348 82 -77.6348 83 -76.9091 84 -76.9091 85 -75.9651 86 -75.9651 87 -78.5100 88 -78.5100 89 -77.6479 90 -77.6479 91 -77.1219 92 -77.1219 93 -75.5296 94 -75.5296 95 -78.8030 96 -78.8030 97 -78.2479 98 -78.2479 99 -75.5802 100 -75.5802 101 -76.6330 102 -76.6330 103 -77.6433 104 -77.6433 105 -77.9567 106 -77.9567 107 -76.1393 108 -76.1393 109 -76.4445 110 -76.4445 111 -77.8470 112 -77.8470 113 -77.7406 114 -77.7406 115 -76.9932 116 -76.9932 117 -76.0995 118 -76.0995 119 -78.5148 120 -78.5148 121 -77.7406 122 -77.7406 123 -75.6269 124 -75.6269 125 -76.1726 126 -76.1726 127 -77.4482 128 -77.4482 129 -79.6471 130 -79.6471 131 -78.4164 132 -78.4164 133 -79.3903 134 -79.3903 135 -77.7763 136 -77.7763 137 -78.7608 138 -78.7608 139 -77.0211 140 -77.0211 141 -77.5439 142 -77.5439 143 -77.8854 144 -77.8854 145 -77.3510 146 -77.3510 147 -77.9194 148 -77.9194 149 -76.0190 150 -76.0190 151 -79.3143 152 -79.3143 153 -78.7267 154 -78.7267 155 -76.8957 156 -76.8957 157 -77.8035 158 -77.8035 159 -78.0444 160 -78.0444 161 -78.6059 162 -78.6059 163 -77.2857 164 -77.2857 165 -77.2036 166 -77.2036 167 -78.0536 168 -78.0536 169 -78.8433 170 -78.8433 171 -77.6378 172 -77.6378 173 -42.6567 174 -42.6567 175 -41.8760 176 -41.8760 177 -43.2799 178 -43.2799 179 -41.5539 180 -41.5539 181 -42.1623 182 -42.1623 183 -40.6740 184 -40.6740 185 -42.9820 186 -42.9820 187 -41.1475 188 -41.1475 189 -42.3823 190 -42.3823 191 -39.4309 192 -39.4309 193 -40.7579 194 -40.7579 195 -40.9651 196 -40.9651 197 -41.9214 198 -41.9214 199 -41.1798 200 -41.1798 201 -41.2163 202 -41.2163 203 -41.1446 204 -41.1446 205 -40.8952 206 -40.8952 207 -41.1792 208 -41.1792 209 -39.2697 210 -39.2697 211 -42.8689 212 -42.8689 213 -40.6217 214 -40.6217 215 -41.4879 216 -41.4879 217 -39.4452 218 -39.4452 219 -42.7910 220 -42.7910 221 -42.4322 222 -42.4322 223 -40.9705 224 -40.9705 225 -41.1994 226 -41.1994 227 -41.7873 228 -41.7873 229 -42.1788 230 -42.1788 231 -39.8029 232 -39.8029 233 -41.4642 234 -41.4642 235 -41.1878 236 -41.1878 237 -42.1877 238 -42.1877 239 -41.4201 240 -41.4201 241 -40.8821 242 -40.8821 243 -41.3447 244 -41.3447 245 -41.9900 246 -41.9900 247 -39.9942 248 -39.9942 249 -40.4078 250 -40.4078 251 -41.4687 252 -41.4687 253 -42.3259 254 -42.3259 255 -41.2178 256 -41.2178 257 -42.3397 258 -42.3397 259 -40.8957 260 -40.8957 E-fermi : -1.5046 XC(G=0): -5.0736 alpha+bet : -4.2727 Fermi energy: -1.5045527844 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2639 2.00000 2 -32.2639 2.00000 3 -31.9031 2.00000 4 -31.9031 2.00000 5 -31.2680 2.00000 6 -31.2680 2.00000 7 -30.7756 2.00000 8 -30.7755 2.00000 9 -30.7256 2.00000 10 -30.7256 2.00000 11 -30.3500 2.00000 12 -30.3500 2.00000 13 -29.8398 2.00000 14 -29.8398 2.00000 15 -29.5882 2.00000 16 -29.5882 2.00000 17 -27.4454 2.00000 18 -27.3995 2.00000 19 -26.7951 2.00000 20 -26.7511 2.00000 21 -26.5844 2.00000 22 -26.5348 2.00000 23 -26.5288 2.00000 24 -26.4672 2.00000 25 -25.8355 2.00000 26 -25.7672 2.00000 27 -25.2532 2.00000 28 -25.1787 2.00000 29 -24.7304 2.00000 30 -24.6788 2.00000 31 -24.5910 2.00000 32 -24.5471 2.00000 33 -24.2056 2.00000 34 -24.1822 2.00000 35 -24.1285 2.00000 36 -24.0843 2.00000 37 -23.9531 2.00000 38 -23.8961 2.00000 39 -23.4937 2.00000 40 -23.4154 2.00000 41 -23.4121 2.00000 42 -23.3670 2.00000 43 -23.3485 2.00000 44 -23.3397 2.00000 45 -23.3048 2.00000 46 -23.2810 2.00000 47 -23.2572 2.00000 48 -23.2490 2.00000 49 -23.2071 2.00000 50 -23.1915 2.00000 51 -23.1267 2.00000 52 -23.1074 2.00000 53 -23.0983 2.00000 54 -23.0775 2.00000 55 -22.7785 2.00000 56 -22.7758 2.00000 57 -22.7705 2.00000 58 -22.7533 2.00000 59 -22.6550 2.00000 60 -22.6440 2.00000 61 -22.6301 2.00000 62 -22.6028 2.00000 63 -22.5931 2.00000 64 -22.5727 2.00000 65 -22.4949 2.00000 66 -22.4875 2.00000 67 -22.4782 2.00000 68 -22.4779 2.00000 69 -22.4771 2.00000 70 -22.4671 2.00000 71 -22.4667 2.00000 72 -22.4128 2.00000 73 -22.3888 2.00000 74 -22.3783 2.00000 75 -22.3664 2.00000 76 -22.3501 2.00000 77 -22.3067 2.00000 78 -22.3021 2.00000 79 -22.2847 2.00000 80 -22.2784 2.00000 81 -22.2654 2.00000 82 -22.2479 2.00000 83 -22.2097 2.00000 84 -22.1839 2.00000 85 -22.1837 2.00000 86 -22.1830 2.00000 87 -22.1268 2.00000 88 -22.1146 2.00000 89 -21.9381 2.00000 90 -21.9367 2.00000 91 -21.8636 2.00000 92 -21.8605 2.00000 93 -21.8598 2.00000 94 -21.8257 2.00000 95 -21.6813 2.00000 96 -21.6497 2.00000 97 -21.5969 2.00000 98 -21.5966 2.00000 99 -21.5613 2.00000 100 -21.5595 2.00000 101 -21.5267 2.00000 102 -21.5234 2.00000 103 -21.5144 2.00000 104 -21.4710 2.00000 105 -21.1230 2.00000 106 -21.1121 2.00000 107 -21.0508 2.00000 108 -21.0241 2.00000 109 -20.9061 2.00000 110 -20.8497 2.00000 111 -20.8050 2.00000 112 -20.7762 2.00000 113 -20.5780 2.00000 114 -20.5481 2.00000 115 -20.4736 2.00000 116 -20.4655 2.00000 117 -20.4624 2.00000 118 -20.4490 2.00000 119 -20.4227 2.00000 120 -20.3859 2.00000 121 -20.3837 2.00000 122 -20.3340 2.00000 123 -20.3203 2.00000 124 -20.2979 2.00000 125 -16.8338 2.00000 126 -16.8338 2.00000 127 -16.7314 2.00000 128 -16.7311 2.00000 129 -16.2707 2.00000 130 -16.2705 2.00000 131 -15.9378 2.00000 132 -15.9378 2.00000 133 -15.8149 2.00000 134 -15.8146 2.00000 135 -15.7133 2.00000 136 -15.7130 2.00000 137 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.86974 5.57745 6.66748 0.015398 -0.021614 0.006097 6.84121 14.18945 6.66748 -0.015398 0.021614 0.006097 5.69214 15.93611 14.59636 0.000383 -0.020600 -0.014797 6.01881 3.83078 14.59636 -0.000383 0.020600 -0.014797 10.73977 16.00211 6.46266 0.009667 -0.019080 -0.040947 0.97119 3.76479 6.46266 -0.009667 0.019080 -0.040947 9.66374 6.10948 14.43393 0.000695 -0.024117 -0.030757 2.04722 13.65742 14.43393 -0.000695 0.024117 -0.030757 9.80169 15.91710 11.62967 0.002170 -0.012093 -0.001287 1.90926 3.84979 11.62967 -0.002170 0.012093 -0.001287 1.97156 4.07083 17.88177 0.023550 0.014904 0.006352 9.73940 15.69607 17.88177 -0.023550 -0.014904 0.006352 8.83189 6.14941 19.45153 -0.010114 0.015133 0.000185 2.87906 13.61748 19.45153 0.010114 -0.015133 0.000185 3.03916 13.84025 9.66894 -0.006425 -0.000492 -0.008921 8.67179 5.92665 9.66894 0.006425 0.000492 -0.008921 4.80091 0.00000 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-0.056799 0.019266 7.61281 13.74315 17.52921 -0.084577 0.056799 0.019266 7.84322 13.71066 11.56437 -0.057015 0.062707 -0.074416 3.86774 6.05624 11.56437 0.057015 -0.062707 -0.074416 8.48169 6.84489 6.62425 -0.004307 0.027515 0.028245 3.22926 12.92201 6.62425 0.004307 -0.027515 0.028245 9.81618 16.76556 14.29037 0.013894 0.004258 -0.063461 1.89478 3.00134 14.29037 -0.013894 -0.004258 -0.063461 3.95560 18.00957 6.23712 0.001107 0.064318 0.024007 7.75535 1.75732 6.23712 -0.001107 -0.064318 0.024007 3.21865 8.22893 14.38389 0.025990 -0.100125 0.062922 8.49230 11.53797 14.38389 -0.025990 0.100125 0.062922 4.62358 19.40001 6.54789 0.011644 0.004280 0.007382 7.08737 0.36689 6.54789 -0.011644 -0.004280 0.007382 3.60844 9.46318 15.26822 -0.030060 -0.007770 -0.002139 8.10251 10.30372 15.26822 0.030060 0.007770 -0.002139 7.92716 8.32851 6.27786 -0.006689 0.052942 0.006596 3.78379 11.43839 6.27786 0.006689 -0.052942 0.006596 9.21364 18.24927 14.43225 -0.043962 -0.050442 0.047750 2.49731 1.51763 14.43225 0.043962 0.050442 0.047750 8.33495 9.72905 6.85123 -0.044281 -0.023800 -0.028794 3.37600 10.03784 6.85123 0.044281 0.023800 -0.028794 9.45786 19.53263 15.32791 -0.035152 -0.008848 0.022937 2.25309 0.23427 15.32791 0.035152 0.008848 0.022937 8.72360 14.67985 8.90706 0.025425 -0.021395 -0.014092 2.98735 5.08705 8.90706 -0.025425 0.021395 -0.014092 3.26508 4.95570 20.25149 0.021918 0.009185 0.017368 8.44588 14.81120 20.25149 -0.021918 -0.009185 0.017368 7.69137 4.73805 16.89647 -0.005051 0.026804 0.025222 4.01959 15.02885 16.89647 0.005051 -0.026804 0.025222 4.33789 14.76235 11.99889 -0.077504 0.116252 0.064087 7.37306 5.00455 11.99889 0.077504 -0.116252 0.064087 8.00453 16.02682 8.51341 0.016556 -0.005021 -0.002496 3.70642 3.74007 8.51341 -0.016556 0.005021 -0.002496 4.39255 3.93673 20.73539 0.016777 -0.016803 0.025719 7.31841 15.83017 20.73539 -0.016777 0.016803 0.025719 6.81430 5.99838 16.49889 0.010425 -0.003765 0.028129 4.89665 13.76852 16.49889 -0.010425 0.003765 0.028129 5.14087 13.52222 12.57396 -0.033942 0.047040 -0.053443 6.57008 6.24468 12.57396 0.033942 -0.047040 -0.053443 3.41244 18.31147 12.52591 0.000644 -0.097154 0.030736 8.29852 1.45543 12.52591 -0.000644 0.097154 0.030736 8.80158 1.19045 16.87999 -0.016608 -0.065146 0.022191 2.90937 18.57645 16.87999 0.016608 0.065146 0.022191 2.32122 8.26090 20.45410 0.021661 0.038941 -0.000798 9.38973 11.50599 20.45410 -0.021661 -0.038941 -0.000798 10.02511 10.77596 8.83192 -0.036905 -0.005932 0.031899 1.68584 8.99094 8.83192 0.036905 0.005932 0.031899 4.11600 19.59836 13.18700 -0.017404 -0.044645 0.003014 7.59495 0.16854 13.18700 0.017404 0.044645 0.003014 7.30741 1.36548 16.45451 0.076466 0.009669 0.041736 4.40354 18.40141 16.45451 -0.076466 -0.009669 0.041736 3.62454 8.98385 20.87963 0.091081 -0.006378 0.026595 8.08641 10.78304 20.87963 -0.091081 0.006378 0.026595 8.70222 11.34232 8.30852 0.127235 -0.037718 0.011156 3.00873 8.42457 8.30852 -0.127235 0.037718 0.011156 7.50716 18.91096 9.02790 0.043664 0.001026 -0.016109 4.20379 0.85594 9.02790 -0.043664 -0.001026 -0.016109 3.72420 1.47085 20.34005 0.035851 0.068538 -0.007812 7.98675 18.29605 20.34005 -0.035851 -0.068538 -0.007812 6.45951 8.95035 17.05837 0.100276 0.022449 -0.013976 5.25144 10.81655 17.05837 -0.100276 -0.022449 -0.013976 4.92073 11.07896 12.57542 -0.050500 -0.005928 0.040810 6.79023 8.68793 12.57542 0.050500 0.005928 0.040810 8.80423 18.56838 8.26965 -0.074291 0.020332 -0.002972 2.90672 1.19852 8.26965 0.074291 -0.020332 -0.002972 2.21180 1.15793 20.79489 -0.039738 0.036096 0.018743 9.49916 18.60896 20.79489 0.039738 -0.036096 0.018743 7.80016 8.51624 16.36617 -0.033898 0.007063 0.010474 3.91079 11.25066 16.36617 0.033898 -0.007063 0.010474 3.95539 9.94004 13.07091 -0.068918 0.018266 0.030644 7.75556 9.82685 13.07091 0.068918 -0.018266 0.030644 4.89254 15.97511 8.50252 -0.038508 0.014026 -0.081436 6.81841 3.79179 8.50252 0.038508 -0.014026 -0.081436 7.05583 4.09848 20.57563 -0.016079 -0.036953 -0.099357 4.65512 15.66841 20.57563 0.016079 0.036953 -0.099357 3.87889 6.03095 16.57125 0.000595 0.016718 0.031446 7.83206 13.73595 16.57125 -0.000595 -0.016718 0.031446 7.93043 13.82582 12.55045 0.011092 -0.002067 0.091829 3.78052 5.94108 12.55045 -0.011092 0.002067 0.091829 4.97892 16.82343 9.82394 0.003728 0.066883 0.017328 6.73203 2.94347 9.82394 -0.003728 -0.066883 0.017328 7.16358 2.84246 19.63169 -0.050585 0.038757 0.002727 4.54737 16.92444 19.63169 0.050585 -0.038757 0.002727 4.12578 6.96773 17.82946 0.035201 0.031435 0.008814 7.58517 12.79917 17.82946 -0.035201 -0.031435 0.008814 8.25744 12.83252 11.37655 0.019940 -0.029606 -0.001871 3.45351 6.93438 11.37655 -0.019940 0.029606 -0.001871 8.17715 5.93208 6.38706 0.002831 -0.019645 0.011358 3.53381 13.83481 6.38706 -0.002831 0.019645 0.011358 9.30836 15.94636 14.51632 -0.030054 -0.017467 0.043916 2.40259 3.82054 14.51632 0.030054 0.017467 0.043916 9.45817 6.78778 6.77595 0.024414 0.021428 0.002052 2.25278 12.97911 6.77595 -0.024414 -0.021428 0.002052 10.69343 16.67565 14.75590 -0.003995 0.015670 0.012584 1.01752 3.09125 14.75590 0.003995 -0.015670 0.012584 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000001 -0.225902 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6550326900 eV energy without entropy= -1371.6550326900 energy(sigma->0) = -1371.65503269 d Force = 0.1751555E-02[-0.691E-03, 0.419E-02] d Energy = 0.2102872E-02-0.351E-03 d Force = 0.1632299E+02[ 0.163E+02, 0.163E+02] d Ewald = 0.1632299E+02 0.559E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8778027E-02 (-0.1797976E+00) number of electron 1120.0000036 magnetization augmentation part 70.0345081 magnetization free energy = -0.134981998914E+04 energy without entropy= -0.134981998914E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.3806643E-02 (-0.4289769E-02) number of electron 1120.0000036 magnetization augmentation part 70.0353958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9812 0.9812 free energy = -0.134982379579E+04 energy without entropy= -0.134982379579E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2151251E-03 (-0.1082156E-03) number of electron 1120.0000036 magnetization augmentation part 70.0347765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4341 1.0442 1.8240 free energy = -0.134982358066E+04 energy without entropy= -0.134982358066E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4687809E-04 (-0.7564481E-04) number of electron 1120.0000036 magnetization augmentation part 70.0347765 magnetization free energy = -0.134982353378E+04 energy without entropy= -0.134982353378E+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 -39.5457 2 -39.5457 3 -38.0588 4 -38.0588 5 -39.1675 6 -39.1675 7 -37.6161 8 -37.6161 9 -37.9902 10 -37.9902 11 -37.1127 12 -37.1127 13 -36.8586 14 -36.8586 15 -38.5400 16 -38.5400 17 -41.9203 18 -43.8619 19 -43.4765 20 -41.9413 21 -42.3338 22 -42.3338 23 -41.0924 24 -41.0924 25 -42.1958 26 -42.1958 27 -41.0987 28 -41.0987 29 -40.8561 30 -40.8561 31 -42.6748 32 -42.6748 33 -98.1605 34 -98.1605 35 -97.3897 36 -97.3897 37 -96.3505 38 -96.3505 39 -98.9844 40 -98.9844 41 -98.3666 42 -98.3666 43 -96.2142 44 -96.2142 45 -96.8456 46 -96.8456 47 -98.1196 48 -98.1196 49 -97.1693 50 -97.1693 51 -96.3135 52 -96.3135 53 -96.5357 54 -96.5357 55 -95.8819 56 -95.8819 57 -95.8731 58 -95.8731 59 -95.6665 60 -95.6665 61 -94.2696 62 -94.2696 63 -97.1706 64 -97.1706 65 -77.8781 66 -77.8781 67 -76.0074 68 -76.0074 69 -76.4020 70 -76.4020 71 -77.8444 72 -77.8444 73 -77.8073 74 -77.8073 75 -76.8179 76 -76.8179 77 -76.2021 78 -76.2021 79 -78.4203 80 -78.4203 81 -77.6370 82 -77.6370 83 -76.9135 84 -76.9135 85 -75.9713 86 -75.9713 87 -78.5075 88 -78.5075 89 -77.6465 90 -77.6465 91 -77.1238 92 -77.1238 93 -75.5517 94 -75.5517 95 -78.8001 96 -78.8001 97 -78.2451 98 -78.2451 99 -75.5879 100 -75.5879 101 -76.6225 102 -76.6225 103 -77.6447 104 -77.6447 105 -77.9638 106 -77.9638 107 -76.1345 108 -76.1345 109 -76.4444 110 -76.4444 111 -77.8409 112 -77.8409 113 -77.7427 114 -77.7427 115 -76.9920 116 -76.9920 117 -76.0904 118 -76.0904 119 -78.5175 120 -78.5175 121 -77.7455 122 -77.7455 123 -75.6245 124 -75.6245 125 -76.1827 126 -76.1827 127 -77.4442 128 -77.4442 129 -79.6445 130 -79.6445 131 -78.4134 132 -78.4134 133 -79.3899 134 -79.3899 135 -77.7770 136 -77.7770 137 -78.7622 138 -78.7622 139 -77.0217 140 -77.0217 141 -77.5416 142 -77.5416 143 -77.8874 144 -77.8874 145 -77.3539 146 -77.3539 147 -77.9196 148 -77.9196 149 -76.0189 150 -76.0189 151 -79.3088 152 -79.3088 153 -78.7308 154 -78.7308 155 -76.9046 156 -76.9046 157 -77.8036 158 -77.8036 159 -78.0350 160 -78.0350 161 -78.6066 162 -78.6066 163 -77.2875 164 -77.2875 165 -77.1983 166 -77.1983 167 -78.0499 168 -78.0499 169 -78.8438 170 -78.8438 171 -77.6366 172 -77.6366 173 -42.6566 174 -42.6566 175 -41.8668 176 -41.8668 177 -43.2771 178 -43.2771 179 -41.5522 180 -41.5522 181 -42.1604 182 -42.1604 183 -40.6809 184 -40.6809 185 -42.9798 186 -42.9798 187 -41.1495 188 -41.1495 189 -42.3815 190 -42.3815 191 -39.4348 192 -39.4348 193 -40.7555 194 -40.7555 195 -40.9650 196 -40.9650 197 -41.9231 198 -41.9231 199 -41.1721 200 -41.1721 201 -41.2144 202 -41.2144 203 -41.1640 204 -41.1640 205 -40.8947 206 -40.8947 207 -41.1816 208 -41.1816 209 -39.2687 210 -39.2687 211 -42.8668 212 -42.8668 213 -40.6282 214 -40.6282 215 -41.4940 216 -41.4940 217 -39.4419 218 -39.4419 219 -42.7894 220 -42.7894 221 -42.4424 222 -42.4424 223 -40.9797 224 -40.9797 225 -41.2004 226 -41.2004 227 -41.7753 228 -41.7753 229 -42.1892 230 -42.1892 231 -39.8107 232 -39.8107 233 -41.4636 234 -41.4636 235 -41.1748 236 -41.1748 237 -42.1801 238 -42.1801 239 -41.4270 240 -41.4270 241 -40.8804 242 -40.8804 243 -41.3384 244 -41.3384 245 -41.9895 246 -41.9895 247 -39.9946 248 -39.9946 249 -40.3950 250 -40.3950 251 -41.4635 252 -41.4635 253 -42.3231 254 -42.3231 255 -41.2199 256 -41.2199 257 -42.3378 258 -42.3378 259 -40.8953 260 -40.8953 E-fermi : -1.5049 XC(G=0): -5.0726 alpha+bet : -4.2727 Fermi energy: -1.5049461017 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2635 2.00000 2 -32.2635 2.00000 3 -31.9046 2.00000 4 -31.9046 2.00000 5 -31.2669 2.00000 6 -31.2669 2.00000 7 -30.7758 2.00000 8 -30.7758 2.00000 9 -30.7244 2.00000 10 -30.7244 2.00000 11 -30.3501 2.00000 12 -30.3501 2.00000 13 -29.8408 2.00000 14 -29.8408 2.00000 15 -29.5889 2.00000 16 -29.5889 2.00000 17 -27.4408 2.00000 18 -27.3951 2.00000 19 -26.7968 2.00000 20 -26.7529 2.00000 21 -26.5809 2.00000 22 -26.5281 2.00000 23 -26.5254 2.00000 24 -26.4604 2.00000 25 -25.8350 2.00000 26 -25.7662 2.00000 27 -25.2503 2.00000 28 -25.1761 2.00000 29 -24.7248 2.00000 30 -24.6727 2.00000 31 -24.5938 2.00000 32 -24.5500 2.00000 33 -24.2045 2.00000 34 -24.1811 2.00000 35 -24.1267 2.00000 36 -24.0821 2.00000 37 -23.9523 2.00000 38 -23.8949 2.00000 39 -23.5044 2.00000 40 -23.4162 2.00000 41 -23.4129 2.00000 42 -23.3770 2.00000 43 -23.3464 2.00000 44 -23.3379 2.00000 45 -23.3031 2.00000 46 -23.2782 2.00000 47 -23.2505 2.00000 48 -23.2454 2.00000 49 -23.2039 2.00000 50 -23.1848 2.00000 51 -23.1271 2.00000 52 -23.1091 2.00000 53 -23.0934 2.00000 54 -23.0727 2.00000 55 -22.7745 2.00000 56 -22.7738 2.00000 57 -22.7697 2.00000 58 -22.7544 2.00000 59 -22.6538 2.00000 60 -22.6446 2.00000 61 -22.6202 2.00000 62 -22.6113 2.00000 63 -22.6000 2.00000 64 -22.5638 2.00000 65 -22.4956 2.00000 66 -22.4921 2.00000 67 -22.4835 2.00000 68 -22.4793 2.00000 69 -22.4781 2.00000 70 -22.4671 2.00000 71 -22.4669 2.00000 72 -22.4086 2.00000 73 -22.3860 2.00000 74 -22.3785 2.00000 75 -22.3629 2.00000 76 -22.3463 2.00000 77 -22.3081 2.00000 78 -22.2985 2.00000 79 -22.2795 2.00000 80 -22.2763 2.00000 81 -22.2588 2.00000 82 -22.2476 2.00000 83 -22.2029 2.00000 84 -22.1815 2.00000 85 -22.1807 2.00000 86 -22.1780 2.00000 87 -22.1279 2.00000 88 -22.1157 2.00000 89 -21.9413 2.00000 90 -21.9399 2.00000 91 -21.8677 2.00000 92 -21.8560 2.00000 93 -21.8549 2.00000 94 -21.8301 2.00000 95 -21.6831 2.00000 96 -21.6533 2.00000 97 -21.5979 2.00000 98 -21.5965 2.00000 99 -21.5665 2.00000 100 -21.5664 2.00000 101 -21.5314 2.00000 102 -21.5250 2.00000 103 -21.5180 2.00000 104 -21.4696 2.00000 105 -21.1185 2.00000 106 -21.1055 2.00000 107 -21.0492 2.00000 108 -21.0191 2.00000 109 -20.9130 2.00000 110 -20.8577 2.00000 111 -20.8060 2.00000 112 -20.7738 2.00000 113 -20.5661 2.00000 114 -20.5327 2.00000 115 -20.4719 2.00000 116 -20.4668 2.00000 117 -20.4601 2.00000 118 -20.4489 2.00000 119 -20.4257 2.00000 120 -20.3969 2.00000 121 -20.3831 2.00000 122 -20.3321 2.00000 123 -20.3268 2.00000 124 -20.3055 2.00000 125 -16.8351 2.00000 126 -16.8351 2.00000 127 -16.7324 2.00000 128 -16.7322 2.00000 129 -16.2702 2.00000 130 -16.2700 2.00000 131 -15.9362 2.00000 132 -15.9361 2.00000 133 -15.8146 2.00000 134 -15.8143 2.00000 135 -15.7129 2.00000 136 -15.7126 2.00000 137 -15.6310 2.00000 138 -15.6308 2.00000 139 -15.5931 2.00000 140 -15.5924 2.00000 141 -15.4634 2.00000 142 -15.4633 2.00000 143 -15.4432 2.00000 144 -15.4429 2.00000 145 -15.3950 2.00000 146 -15.3947 2.00000 147 -15.3279 2.00000 148 -15.3274 2.00000 149 -15.2323 2.00000 150 -15.2319 2.00000 151 -14.8175 2.00000 152 -14.8169 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9.81644 16.76456 14.28888 0.014495 0.007561 -0.054701 1.89451 3.00234 14.28888 -0.014495 -0.007561 -0.054701 3.95561 18.01096 6.23777 -0.006208 0.063048 0.018808 7.75534 1.75594 6.23777 0.006208 -0.063048 0.018808 3.22040 8.22733 14.38671 0.022155 -0.087068 0.062180 8.49056 11.53957 14.38671 -0.022155 0.087068 0.062180 4.62299 19.40064 6.54780 0.001930 0.008318 0.002029 7.08796 0.36626 6.54780 -0.001930 -0.008318 0.002029 3.60983 9.46489 15.26705 -0.032630 -0.009185 -0.004719 8.10113 10.30201 15.26705 0.032630 0.009185 -0.004719 7.92698 8.32871 6.27863 -0.012361 0.061058 0.002696 3.78397 11.43818 6.27863 0.012361 -0.061058 0.002696 9.21279 18.24950 14.43104 -0.038441 -0.061857 0.046969 2.49816 1.51740 14.43104 0.038441 0.061857 0.046969 8.33569 9.72831 6.85205 -0.047074 -0.017172 -0.028836 3.37527 10.03859 6.85205 0.047074 0.017172 -0.028836 9.45502 19.53035 15.33042 -0.027053 -0.006180 0.023448 2.25593 0.23654 15.33042 0.027053 0.006180 0.023448 8.72321 14.67929 8.90642 0.023152 -0.020368 -0.011189 2.98774 5.08761 8.90642 -0.023152 0.020368 -0.011189 3.26574 4.95607 20.25216 0.014372 0.017217 0.018809 8.44521 14.81082 20.25216 -0.014372 -0.017217 0.018809 7.69272 4.73844 16.89672 -0.005065 0.024944 0.024536 4.01823 15.02846 16.89672 0.005065 -0.024944 0.024536 4.33693 14.76354 11.99840 -0.076093 0.114171 0.068016 7.37402 5.00336 11.99840 0.076093 -0.114171 0.068016 8.00569 16.02701 8.51387 0.013882 -0.005303 -0.002240 3.70527 3.73988 8.51387 -0.013882 0.005303 -0.002240 4.39336 3.93715 20.73613 0.002532 -0.006574 -0.000975 7.31759 15.82975 20.73613 -0.002532 0.006574 -0.000975 6.81573 5.99832 16.49880 0.007227 -0.003247 0.029311 4.89522 13.76858 16.49880 -0.007227 0.003247 0.029311 5.13958 13.52296 12.57218 -0.025094 0.018583 -0.003739 6.57137 6.24394 12.57218 0.025094 -0.018583 -0.003739 3.41184 18.31175 12.52253 -0.000048 -0.094830 0.030858 8.29911 1.45514 12.52253 0.000048 0.094830 0.030858 8.80393 1.18649 16.88151 -0.012876 -0.060536 0.024755 2.90703 18.58041 16.88151 0.012876 0.060536 0.024755 2.32047 8.25961 20.45263 0.028033 0.035592 0.003076 9.39048 11.50729 20.45263 -0.028033 -0.035592 0.003076 10.02656 10.77350 8.83584 -0.018836 -0.006955 0.038052 1.68439 8.99340 8.83584 0.018836 0.006955 0.038052 4.11843 19.59452 13.18658 -0.016761 -0.032940 0.006160 7.59252 0.17238 13.18658 0.016761 0.032940 0.006160 7.31112 1.36760 16.45471 0.070693 0.019377 0.037778 4.39983 18.39930 16.45471 -0.070693 -0.019377 0.037778 3.62450 8.98399 20.87892 0.063441 -0.009150 0.012828 8.08646 10.78290 20.87892 -0.063441 0.009150 0.012828 8.70895 11.34466 8.30938 0.109793 -0.020276 0.001538 3.00200 8.42223 8.30938 -0.109793 0.020276 0.001538 7.50673 18.91028 9.03032 0.007117 -0.010775 -0.006433 4.20422 0.85662 9.03032 -0.007117 0.010775 -0.006433 3.72261 1.47306 20.33901 0.045925 0.076033 -0.007698 7.98834 18.29383 20.33901 -0.045925 -0.076033 -0.007698 6.45875 8.95053 17.05946 0.084616 0.016051 -0.009159 5.25220 10.81636 17.05946 -0.084616 -0.016051 -0.009159 4.91650 11.07861 12.58066 -0.052009 -0.008067 0.039080 6.79445 8.68829 12.58066 0.052009 0.008067 0.039080 8.80117 18.56692 8.27047 -0.055261 -0.006270 -0.027920 2.90978 1.19998 8.27047 0.055261 0.006270 -0.027920 2.21134 1.15877 20.79442 -0.044620 0.035035 0.020372 9.49961 18.60812 20.79442 0.044620 -0.035035 0.020372 7.79802 8.51448 16.36629 -0.035087 0.010257 0.009870 3.91293 11.25241 16.36629 0.035087 -0.010257 0.009870 3.95293 9.93522 13.07024 -0.059147 0.025872 0.024329 7.75803 9.83168 13.07024 0.059147 -0.025872 0.024329 4.89360 15.97564 8.50252 -0.030447 0.011855 -0.048649 6.81736 3.79125 8.50252 0.030447 -0.011855 -0.048649 7.05851 4.09834 20.57431 -0.005050 -0.024272 -0.077382 4.65244 15.66856 20.57431 0.005050 0.024272 -0.077382 3.87970 6.03211 16.57215 0.000975 0.010301 0.027773 7.83126 13.73479 16.57215 -0.000975 -0.010301 0.027773 7.93023 13.82595 12.55118 0.009390 -0.002243 0.080917 3.78073 5.94095 12.55118 -0.009390 0.002243 0.080917 4.98133 16.82442 9.82426 0.005228 0.067354 0.017539 6.72962 2.94248 9.82426 -0.005228 -0.067354 0.017539 7.16270 2.84170 19.63177 -0.050724 0.042290 0.003424 4.54825 16.92519 19.63177 0.050724 -0.042290 0.003424 4.13084 6.96875 17.82908 0.036446 0.017654 0.011095 7.58011 12.79814 17.82908 -0.036446 -0.017654 0.011095 8.25810 12.83364 11.37680 0.016837 -0.029572 -0.004562 3.45285 6.93326 11.37680 -0.016837 0.029572 -0.004562 8.17799 5.93070 6.38814 0.006611 -0.006488 0.013099 3.53296 13.83619 6.38814 -0.006611 0.006488 0.013099 9.30802 15.94610 14.51555 -0.030572 -0.021246 0.044952 2.40293 3.82080 14.51555 0.030572 0.021246 0.044952 9.45852 6.78836 6.77659 0.017433 0.019656 0.000065 2.25243 12.97853 6.77659 -0.017433 -0.019656 0.000065 10.69297 16.67511 14.75581 -0.002963 0.015991 0.011620 1.01798 3.09179 14.75581 0.002963 -0.015991 0.011620 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000001 -0.061120 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6688813678 eV energy without entropy= -1371.6688813678 energy(sigma->0) = -1371.66888137 d Force = 0.1371611E-01[ 0.112E-01, 0.163E-01] d Energy = 0.1384868E-01-0.133E-03 d Force =-0.2178945E+02[-0.218E+02,-0.218E+02] d Ewald =-0.2178945E+02 0.228E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013849 1 .order -0.013716 -0.016280 -0.011152 (g-gl).g = 0.892E-01 g.g = 0.910E-01 gl.gl = 0.644E-01 g(Force) = 0.910E-01 g(Stress)= 0.000E+00 ortho = 0.324E-02 gamma = 1.38617 trial = 0.17058 opt step = 0.54161 (harmonic = 0.54161) maximal distance =0.02136395 next E = -1371.680878 (d E = -0.02585) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3384869E-02 (-0.8533002E+00) number of electron 1120.0000051 magnetization augmentation part 70.0285685 magnetization free energy = -0.134982019579E+04 energy without entropy= -0.134982019579E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1818098E-01 (-0.2068938E-01) number of electron 1120.0000051 magnetization augmentation part 70.0311096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9831 0.9831 free energy = -0.134983837677E+04 energy without entropy= -0.134983837677E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1028227E-02 (-0.5320528E-03) number of electron 1120.0000051 magnetization augmentation part 70.0290866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4306 1.0351 1.8262 free energy = -0.134983734854E+04 energy without entropy= -0.134983734854E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1714561E-03 (-0.4023964E-03) number of electron 1120.0000051 magnetization augmentation part 70.0280123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3642 2.1523 0.9701 0.9701 free energy = -0.134983717709E+04 energy without entropy= -0.134983717709E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3340650E-04 (-0.7856095E-04) number of electron 1120.0000051 magnetization augmentation part 70.0280123 magnetization free energy = -0.134983714368E+04 energy without entropy= -0.134983714368E+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 -39.5437 2 -39.5437 3 -38.0613 4 -38.0613 5 -39.1707 6 -39.1707 7 -37.6144 8 -37.6144 9 -37.9856 10 -37.9856 11 -37.1166 12 -37.1166 13 -36.8624 14 -36.8624 15 -38.5375 16 -38.5375 17 -41.9148 18 -43.8528 19 -43.4568 20 -41.9314 21 -42.3345 22 -42.3345 23 -41.0841 24 -41.0841 25 -42.2042 26 -42.2042 27 -41.1006 28 -41.1006 29 -40.8557 30 -40.8557 31 -42.6596 32 -42.6596 33 -98.1637 34 -98.1637 35 -97.4014 36 -97.4014 37 -96.3637 38 -96.3637 39 -98.9803 40 -98.9803 41 -98.3731 42 -98.3731 43 -96.2109 44 -96.2109 45 -96.8513 46 -96.8513 47 -98.1101 48 -98.1101 49 -97.1748 50 -97.1748 51 -96.3089 52 -96.3089 53 -96.5344 54 -96.5344 55 -95.8749 56 -95.8749 57 -95.8749 58 -95.8749 59 -95.6632 60 -95.6632 61 -94.2724 62 -94.2724 63 -97.1712 64 -97.1712 65 -77.8757 66 -77.8757 67 -76.0052 68 -76.0052 69 -76.3887 70 -76.3887 71 -77.8270 72 -77.8270 73 -77.8008 74 -77.8008 75 -76.8445 76 -76.8445 77 -76.2033 78 -76.2033 79 -78.4042 80 -78.4042 81 -77.6428 82 -77.6428 83 -76.9221 84 -76.9221 85 -75.9923 86 -75.9923 87 -78.4944 88 -78.4944 89 -77.6426 90 -77.6426 91 -77.1342 92 -77.1342 93 -75.5875 94 -75.5875 95 -78.7931 96 -78.7931 97 -78.2399 98 -78.2399 99 -75.5945 100 -75.5945 101 -76.6257 102 -76.6257 103 -77.6399 104 -77.6399 105 -77.9770 106 -77.9770 107 -76.1225 108 -76.1225 109 -76.4427 110 -76.4427 111 -77.8308 112 -77.8308 113 -77.7574 114 -77.7574 115 -76.9867 116 -76.9867 117 -76.0747 118 -76.0747 119 -78.5307 120 -78.5307 121 -77.7661 122 -77.7661 123 -75.6238 124 -75.6238 125 -76.2101 126 -76.2101 127 -77.4340 128 -77.4340 129 -79.6415 130 -79.6415 131 -78.4013 132 -78.4013 133 -79.3861 134 -79.3861 135 -77.7802 136 -77.7802 137 -78.7656 138 -78.7656 139 -77.0225 140 -77.0225 141 -77.5349 142 -77.5349 143 -77.8920 144 -77.8920 145 -77.3631 146 -77.3631 147 -77.9208 148 -77.9208 149 -76.0148 150 -76.0148 151 -79.2892 152 -79.2892 153 -78.7347 154 -78.7347 155 -76.9214 156 -76.9214 157 -77.7997 158 -77.7997 159 -78.0050 160 -78.0050 161 -78.6098 162 -78.6098 163 -77.2924 164 -77.2924 165 -77.1859 166 -77.1859 167 -78.0420 168 -78.0420 169 -78.8433 170 -78.8433 171 -77.6339 172 -77.6339 173 -42.6542 174 -42.6542 175 -41.8422 176 -41.8422 177 -43.2690 178 -43.2690 179 -41.5437 180 -41.5437 181 -42.1564 182 -42.1564 183 -40.6967 184 -40.6967 185 -42.9737 186 -42.9737 187 -41.1546 188 -41.1546 189 -42.3800 190 -42.3800 191 -39.4443 192 -39.4443 193 -40.7499 194 -40.7499 195 -40.9658 196 -40.9658 197 -41.9271 198 -41.9271 199 -41.1560 200 -41.1560 201 -41.2105 202 -41.2105 203 -41.2068 204 -41.2068 205 -40.8953 206 -40.8953 207 -41.1862 208 -41.1862 209 -39.2672 210 -39.2672 211 -42.8576 212 -42.8576 213 -40.6450 214 -40.6450 215 -41.5070 216 -41.5070 217 -39.4353 218 -39.4353 219 -42.7795 220 -42.7795 221 -42.4650 222 -42.4650 223 -41.0011 224 -41.0011 225 -41.2013 226 -41.2013 227 -41.7415 228 -41.7415 229 -42.2114 230 -42.2114 231 -39.8284 232 -39.8284 233 -41.4606 234 -41.4606 235 -41.1401 236 -41.1401 237 -42.1651 238 -42.1651 239 -41.4429 240 -41.4429 241 -40.8751 242 -40.8751 243 -41.3237 244 -41.3237 245 -41.9896 246 -41.9896 247 -39.9966 248 -39.9966 249 -40.3666 250 -40.3666 251 -41.4506 252 -41.4506 253 -42.3176 254 -42.3176 255 -41.2230 256 -41.2230 257 -42.3340 258 -42.3340 259 -40.8934 260 -40.8934 E-fermi : -1.5061 XC(G=0): -5.0739 alpha+bet : -4.2727 Fermi energy: -1.5061234632 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2615 2.00000 2 -32.2615 2.00000 3 -31.9076 2.00000 4 -31.9076 2.00000 5 -31.2645 2.00000 6 -31.2645 2.00000 7 -30.7781 2.00000 8 -30.7781 2.00000 9 -30.7203 2.00000 10 -30.7203 2.00000 11 -30.3484 2.00000 12 -30.3484 2.00000 13 -29.8445 2.00000 14 -29.8445 2.00000 15 -29.5926 2.00000 16 -29.5926 2.00000 17 -27.4290 2.00000 18 -27.3838 2.00000 19 -26.8021 2.00000 20 -26.7584 2.00000 21 -26.5747 2.00000 22 -26.5196 2.00000 23 -26.5105 2.00000 24 -26.4427 2.00000 25 -25.8360 2.00000 26 -25.7662 2.00000 27 -25.2436 2.00000 28 -25.1703 2.00000 29 -24.7141 2.00000 30 -24.6609 2.00000 31 -24.6013 2.00000 32 -24.5577 2.00000 33 -24.2023 2.00000 34 -24.1787 2.00000 35 -24.1191 2.00000 36 -24.0740 2.00000 37 -23.9462 2.00000 38 -23.8870 2.00000 39 -23.5254 2.00000 40 -23.4185 2.00000 41 -23.4159 2.00000 42 -23.3966 2.00000 43 -23.3412 2.00000 44 -23.3330 2.00000 45 -23.3004 2.00000 46 -23.2753 2.00000 47 -23.2376 2.00000 48 -23.2307 2.00000 49 -23.1957 2.00000 50 -23.1687 2.00000 51 -23.1244 2.00000 52 -23.1116 2.00000 53 -23.0774 2.00000 54 -23.0569 2.00000 55 -22.7755 2.00000 56 -22.7653 2.00000 57 -22.7621 2.00000 58 -22.7571 2.00000 59 -22.6584 2.00000 60 -22.6494 2.00000 61 -22.6263 2.00000 62 -22.6152 2.00000 63 -22.5916 2.00000 64 -22.5418 2.00000 65 -22.5062 2.00000 66 -22.4970 2.00000 67 -22.4915 2.00000 68 -22.4805 2.00000 69 -22.4805 2.00000 70 -22.4670 2.00000 71 -22.4637 2.00000 72 -22.4006 2.00000 73 -22.3760 2.00000 74 -22.3759 2.00000 75 -22.3613 2.00000 76 -22.3340 2.00000 77 -22.3147 2.00000 78 -22.2881 2.00000 79 -22.2724 2.00000 80 -22.2721 2.00000 81 -22.2440 2.00000 82 -22.2425 2.00000 83 -22.1858 2.00000 84 -22.1760 2.00000 85 -22.1753 2.00000 86 -22.1616 2.00000 87 -22.1309 2.00000 88 -22.1184 2.00000 89 -21.9495 2.00000 90 -21.9480 2.00000 91 -21.8789 2.00000 92 -21.8446 2.00000 93 -21.8446 2.00000 94 -21.8400 2.00000 95 -21.6906 2.00000 96 -21.6640 2.00000 97 -21.6034 2.00000 98 -21.5972 2.00000 99 -21.5852 2.00000 100 -21.5788 2.00000 101 -21.5402 2.00000 102 -21.5377 2.00000 103 -21.5154 2.00000 104 -21.4666 2.00000 105 -21.1052 2.00000 106 -21.0939 2.00000 107 -21.0427 2.00000 108 -21.0095 2.00000 109 -20.9294 2.00000 110 -20.8788 2.00000 111 -20.8090 2.00000 112 -20.7700 2.00000 113 -20.5506 2.00000 114 -20.5058 2.00000 115 -20.4734 2.00000 116 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-0.056416 8.66599 18.98435 20.37724 -0.009213 0.094677 -0.056416 7.33125 9.28647 16.74579 0.002516 -0.029062 -0.021513 4.37970 10.48042 16.74579 -0.002516 0.029062 -0.021513 4.38142 10.32308 12.26270 -0.053194 -0.000244 -0.031308 7.32953 9.44382 12.26270 0.053194 0.000244 -0.031308 5.14168 15.92932 9.45635 0.004569 -0.015619 -0.023899 6.56927 3.83758 9.45635 -0.004569 0.015619 -0.023899 6.64259 3.69344 19.79696 0.066744 -0.057430 0.008888 5.06837 16.07346 19.79696 -0.066744 0.057430 0.008888 4.10731 6.02468 17.53018 0.053919 -0.001299 0.013513 7.60364 13.74221 17.53018 -0.053919 0.001299 0.013513 7.84266 13.71327 11.56543 -0.048177 0.053189 -0.036606 3.86829 6.05363 11.56543 0.048177 -0.053189 -0.036606 8.48158 6.84213 6.62922 0.007762 0.000808 0.020066 3.22937 12.92477 6.62922 -0.007762 -0.000808 0.020066 9.81702 16.76237 14.28563 0.010637 0.019528 -0.050821 1.89393 3.00452 14.28563 -0.010637 -0.019528 -0.050821 3.95564 18.01398 6.23916 -0.022464 0.061940 0.009010 7.75531 1.75292 6.23916 0.022464 -0.061940 0.009010 3.22420 8.22384 14.39283 0.014910 -0.059876 0.063044 8.48676 11.54305 14.39283 -0.014910 0.059876 0.063044 4.62172 19.40201 6.54761 -0.022329 0.018107 -0.008639 7.08923 0.36489 6.54761 0.022329 -0.018107 -0.008639 3.61284 9.46861 15.26452 -0.036591 -0.013870 -0.007656 8.09811 10.29829 15.26452 0.036591 0.013870 -0.007656 7.92659 8.32916 6.28031 -0.025208 0.079790 -0.003052 3.78436 11.43774 6.28031 0.025208 -0.079790 -0.003052 9.21093 18.25000 14.42840 -0.026378 -0.087455 0.047809 2.50003 1.51690 14.42840 0.026378 0.087455 0.047809 8.33728 9.72668 6.85384 -0.051900 -0.002120 -0.025958 3.37367 10.04021 6.85384 0.051900 0.002120 -0.025958 9.44884 19.52540 15.33587 -0.011340 -0.000689 0.027748 2.26211 0.24149 15.33587 0.011340 0.000689 0.027748 8.72237 14.67806 8.90504 0.017519 -0.017704 -0.002588 2.98858 5.08884 8.90504 -0.017519 0.017704 -0.002588 3.26719 4.95688 20.25362 -0.002380 0.035526 0.024857 8.44377 14.81002 20.25362 0.002380 -0.035526 0.024857 7.69566 4.73928 16.89724 -0.003533 0.021121 0.024803 4.01529 15.02761 16.89724 0.003533 -0.021121 0.024803 4.33485 14.76613 11.99733 -0.071885 0.108122 0.077722 7.37610 5.00076 11.99733 0.071885 -0.108122 0.077722 8.00820 16.02743 8.51487 0.008063 -0.006329 -0.000123 3.70275 3.73946 8.51487 -0.008063 0.006329 -0.000123 4.39514 3.93807 20.73775 -0.027564 0.015888 -0.055319 7.31581 15.82882 20.73775 0.027564 -0.015888 -0.055319 6.81884 5.99819 16.49858 0.001227 -0.001330 0.032841 4.89211 13.76871 16.49858 -0.001227 0.001330 0.032841 5.13677 13.52457 12.56830 -0.005463 -0.045248 0.109816 6.57418 6.24233 12.56830 0.005463 0.045248 0.109816 3.41054 18.31237 12.51517 -0.000786 -0.088661 0.032258 8.30041 1.45452 12.51517 0.000786 0.088661 0.032258 8.80903 1.17789 16.88480 -0.006597 -0.050797 0.031599 2.90192 18.58901 16.88480 0.006597 0.050797 0.031599 2.31884 8.25680 20.44943 0.042143 0.026958 0.012141 9.39211 11.51010 20.44943 -0.042143 -0.026958 0.012141 10.02971 10.76816 8.84436 0.018646 -0.010310 0.054210 1.68124 8.99874 8.84436 -0.018646 0.010310 0.054210 4.12372 19.58616 13.18566 -0.015909 -0.009162 0.011933 7.58723 0.18073 13.18566 0.015909 0.009162 0.011933 7.31919 1.37219 16.45516 0.061636 0.039421 0.032008 4.39176 18.39470 16.45516 -0.061636 -0.039421 0.032008 3.62439 8.98430 20.87738 0.004587 -0.017223 -0.016016 8.08656 10.78259 20.87738 -0.004587 0.017223 -0.016016 8.72359 11.34975 8.31125 0.074037 0.017967 -0.015812 2.98736 8.41715 8.31125 -0.074037 -0.017967 -0.015812 7.50581 18.90880 9.03559 -0.073404 -0.037276 0.018041 4.20514 0.85810 9.03559 0.073404 0.037276 0.018041 3.71914 1.47788 20.33674 0.066489 0.094025 -0.006065 7.99181 18.28902 20.33674 -0.066489 -0.094025 -0.006065 6.45710 8.95094 17.06183 0.050268 0.001539 0.002515 5.25385 10.81596 17.06183 -0.050268 -0.001539 0.002515 4.90731 11.07783 12.59206 -0.057244 -0.017683 0.039361 6.80365 8.68907 12.59206 0.057244 0.017683 0.039361 8.79451 18.56374 8.27226 -0.014686 -0.067371 -0.081444 2.91644 1.20315 8.27226 0.014686 0.067371 -0.081444 2.21036 1.16060 20.79341 -0.055160 0.034238 0.025088 9.50059 18.60630 20.79341 0.055160 -0.034238 0.025088 7.79336 8.51067 16.36655 -0.039138 0.015567 0.010243 3.91759 11.25623 16.36655 0.039138 -0.015567 0.010243 3.94756 9.92472 13.06878 -0.035361 0.041478 0.011395 7.76339 9.84218 13.06878 0.035361 -0.041478 0.011395 4.89589 15.97682 8.50253 -0.011202 0.007507 0.023184 6.81506 3.79008 8.50253 0.011202 -0.007507 0.023184 7.06432 4.09803 20.57144 0.018303 0.001920 -0.029900 4.64663 15.66887 20.57144 -0.018303 -0.001920 -0.029900 3.88145 6.03464 16.57409 0.003641 -0.002906 0.020071 7.82950 13.73226 16.57409 -0.003641 0.002906 0.020071 7.92979 13.82623 12.55278 0.006017 -0.002214 0.059179 3.78116 5.94067 12.55278 -0.006017 0.002214 0.059179 4.98657 16.82655 9.82497 0.009516 0.067264 0.019558 6.72439 2.94034 9.82497 -0.009516 -0.067264 0.019558 7.16080 2.84007 19.63196 -0.051124 0.049540 0.007769 4.55015 16.92683 19.63196 0.051124 -0.049540 0.007769 4.14185 6.97098 17.82825 0.041559 -0.013674 0.017464 7.56910 12.79592 17.82825 -0.041559 0.013674 0.017464 8.25954 12.83607 11.37734 0.011080 -0.030333 -0.008184 3.45142 6.93083 11.37734 -0.011080 0.030333 -0.008184 8.17983 5.92770 6.39048 0.015027 0.022528 0.020408 3.53112 13.83920 6.39048 -0.015027 -0.022528 0.020408 9.30729 15.94553 14.51388 -0.031132 -0.029906 0.048104 2.40366 3.82137 14.51388 0.031132 0.029906 0.048104 9.45929 6.78962 6.77797 0.001863 0.015037 -0.001051 2.25167 12.97728 6.77797 -0.001863 -0.015037 -0.001051 10.69198 16.67392 14.75561 -0.000116 0.015403 0.010371 1.01898 3.09298 14.75561 0.000116 -0.015403 0.010371 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000000 -0.232535 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6856538915 eV energy without entropy= -1371.6856538915 energy(sigma->0) = -1371.68565389 d Force = 0.1620636E-01[ 0.815E-02, 0.243E-01] d Energy = 0.1677252E-01-0.566E-03 d Force =-0.4731009E+02[-0.473E+02,-0.474E+02] d Ewald =-0.4731013E+02 0.446E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.9443143E-01 (-0.3405605E+01) number of electron 1120.0000078 magnetization augmentation part 70.0162890 magnetization free energy = -0.134974274566E+04 energy without entropy= -0.134974274566E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.7296724E-01 (-0.8225923E-01) number of electron 1120.0000078 magnetization augmentation part 70.0224345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9751 0.9751 free energy = -0.134981571290E+04 energy without entropy= -0.134981571290E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3991763E-02 (-0.2066899E-02) number of electron 1120.0000078 magnetization augmentation part 70.0166752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 1.0389 1.8224 free energy = -0.134981172113E+04 energy without entropy= -0.134981172113E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.8325478E-03 (-0.1533592E-02) number of electron 1120.0000078 magnetization augmentation part 70.0135477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 2.1574 0.9700 0.9700 free energy = -0.134981088859E+04 energy without entropy= -0.134981088859E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1038320E-03 (-0.3023500E-03) number of electron 1120.0000078 magnetization augmentation part 70.0142041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3527 2.4246 1.0756 1.0756 0.8351 free energy = -0.134981078476E+04 energy without entropy= -0.134981078476E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2648185E-04 (-0.7423617E-04) number of electron 1120.0000078 magnetization augmentation part 70.0142041 magnetization free energy = -0.134981081124E+04 energy without entropy= -0.134981081124E+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 -39.5390 2 -39.5390 3 -38.0663 4 -38.0663 5 -39.1768 6 -39.1768 7 -37.6098 8 -37.6098 9 -37.9762 10 -37.9762 11 -37.1253 12 -37.1253 13 -36.8713 14 -36.8713 15 -38.5315 16 -38.5315 17 -41.9043 18 -43.8330 19 -43.4166 20 -41.9088 21 -42.3352 22 -42.3352 23 -41.0683 24 -41.0683 25 -42.2220 26 -42.2220 27 -41.1052 28 -41.1052 29 -40.8559 30 -40.8559 31 -42.6262 32 -42.6262 33 -98.1708 34 -98.1708 35 -97.4255 36 -97.4255 37 -96.3902 38 -96.3902 39 -98.9709 40 -98.9709 41 -98.3862 42 -98.3862 43 -96.2052 44 -96.2052 45 -96.8628 46 -96.8628 47 -98.0887 48 -98.0887 49 -97.1846 50 -97.1846 51 -96.2993 52 -96.2993 53 -96.5313 54 -96.5313 55 -95.8608 56 -95.8608 57 -95.8790 58 -95.8790 59 -95.6570 60 -95.6570 61 -94.2797 62 -94.2797 63 -97.1716 64 -97.1716 65 -77.8705 66 -77.8705 67 -76.0016 68 -76.0016 69 -76.3673 70 -76.3673 71 -77.7915 72 -77.7915 73 -77.7897 74 -77.7897 75 -76.8961 76 -76.8961 77 -76.2063 78 -76.2063 79 -78.3719 80 -78.3719 81 -77.6541 82 -77.6541 83 -76.9398 84 -76.9398 85 -76.0314 86 -76.0314 87 -78.4673 88 -78.4673 89 -77.6356 90 -77.6356 91 -77.1555 92 -77.1555 93 -75.6618 94 -75.6618 95 -78.7779 96 -78.7779 97 -78.2311 98 -78.2311 99 -75.6108 100 -75.6108 101 -76.6280 102 -76.6280 103 -77.6281 104 -77.6281 105 -78.0027 106 -78.0027 107 -76.1006 108 -76.1006 109 -76.4398 110 -76.4398 111 -77.8099 112 -77.8099 113 -77.7853 114 -77.7853 115 -76.9784 116 -76.9784 117 -76.0452 118 -76.0452 119 -78.5541 120 -78.5541 121 -77.8055 122 -77.8055 123 -75.6223 124 -75.6223 125 -76.2618 126 -76.2618 127 -77.4116 128 -77.4116 129 -79.6345 130 -79.6345 131 -78.3777 132 -78.3777 133 -79.3769 134 -79.3769 135 -77.7857 136 -77.7857 137 -78.7713 138 -78.7713 139 -77.0259 140 -77.0259 141 -77.5223 142 -77.5223 143 -77.8987 144 -77.8987 145 -77.3805 146 -77.3805 147 -77.9218 148 -77.9218 149 -76.0073 150 -76.0073 151 -79.2464 152 -79.2464 153 -78.7422 154 -78.7422 155 -76.9535 156 -76.9535 157 -77.7924 158 -77.7924 159 -77.9418 160 -77.9418 161 -78.6160 162 -78.6160 163 -77.3025 164 -77.3025 165 -77.1623 166 -77.1623 167 -78.0264 168 -78.0264 169 -78.8414 170 -78.8414 171 -77.6290 172 -77.6290 173 -42.6474 174 -42.6474 175 -41.7898 176 -41.7898 177 -43.2509 178 -43.2509 179 -41.5228 180 -41.5228 181 -42.1470 182 -42.1470 183 -40.7275 184 -40.7275 185 -42.9590 186 -42.9590 187 -41.1633 188 -41.1633 189 -42.3768 190 -42.3768 191 -39.4647 192 -39.4647 193 -40.7392 194 -40.7392 195 -40.9668 196 -40.9668 197 -41.9343 198 -41.9343 199 -41.1254 200 -41.1254 201 -41.2024 202 -41.2024 203 -41.2944 204 -41.2944 205 -40.8949 206 -40.8949 207 -41.1918 208 -41.1918 209 -39.2664 210 -39.2664 211 -42.8331 212 -42.8331 213 -40.6757 214 -40.6757 215 -41.5290 216 -41.5290 217 -39.4239 218 -39.4239 219 -42.7501 220 -42.7501 221 -42.5111 222 -42.5111 223 -41.0448 224 -41.0448 225 -41.2023 226 -41.2023 227 -41.6624 228 -41.6624 229 -42.2559 230 -42.2559 231 -39.8655 232 -39.8655 233 -41.4536 234 -41.4536 235 -41.0647 236 -41.0647 237 -42.1357 238 -42.1357 239 -41.4730 240 -41.4730 241 -40.8629 242 -40.8629 243 -41.2934 244 -41.2934 245 -41.9898 246 -41.9898 247 -40.0010 248 -40.0010 249 -40.3087 250 -40.3087 251 -41.4231 252 -41.4231 253 -42.3064 254 -42.3064 255 -41.2287 256 -41.2287 257 -42.3255 258 -42.3255 259 -40.8889 260 -40.8889 E-fermi : -1.5086 XC(G=0): -5.0754 alpha+bet : -4.2727 Fermi energy: -1.5086247343 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2568 2.00000 2 -32.2568 2.00000 3 -31.9134 2.00000 4 -31.9134 2.00000 5 -31.2590 2.00000 6 -31.2590 2.00000 7 -30.7827 2.00000 8 -30.7827 2.00000 9 -30.7115 2.00000 10 -30.7115 2.00000 11 -30.3440 2.00000 12 -30.3440 2.00000 13 -29.8528 2.00000 14 -29.8528 2.00000 15 -29.6015 2.00000 16 -29.6015 2.00000 17 -27.4042 2.00000 18 -27.3600 2.00000 19 -26.8133 2.00000 20 -26.7700 2.00000 21 -26.5631 2.00000 22 -26.5085 2.00000 23 -26.4733 2.00000 24 -26.4053 2.00000 25 -25.8396 2.00000 26 -25.7677 2.00000 27 -25.2314 2.00000 28 -25.1596 2.00000 29 -24.6972 2.00000 30 -24.6421 2.00000 31 -24.6180 2.00000 32 -24.5749 2.00000 33 -24.1960 2.00000 34 -24.1722 2.00000 35 -24.1000 2.00000 36 -24.0548 2.00000 37 -23.9291 2.00000 38 -23.8657 2.00000 39 -23.5674 2.00000 40 -23.4406 2.00000 41 -23.4226 2.00000 42 -23.4167 2.00000 43 -23.3302 2.00000 44 -23.3223 2.00000 45 -23.2978 2.00000 46 -23.2736 2.00000 47 -23.2232 2.00000 48 -23.1985 2.00000 49 -23.1712 2.00000 50 -23.1487 2.00000 51 -23.1076 2.00000 52 -23.0972 2.00000 53 -23.0430 2.00000 54 -23.0229 2.00000 55 -22.7790 2.00000 56 -22.7605 2.00000 57 -22.7469 2.00000 58 -22.7448 2.00000 59 -22.6959 2.00000 60 -22.6808 2.00000 61 -22.6290 2.00000 62 -22.6272 2.00000 63 -22.5426 2.00000 64 -22.5410 2.00000 65 -22.5257 2.00000 66 -22.5003 2.00000 67 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18.97792 20.37388 0.001804 0.116999 -0.028755 7.32647 9.28219 16.74533 0.075099 0.003667 -0.063827 4.38448 10.48470 16.74533 -0.075099 -0.003667 -0.063827 4.38244 10.31361 12.26937 -0.094031 0.010513 -0.009438 7.32851 9.45329 12.26937 0.094031 -0.010513 -0.009438 5.14757 15.93166 9.45969 -0.041391 0.016809 -0.179890 6.56338 3.83524 9.45969 0.041391 -0.016809 -0.179890 6.64167 3.69163 19.80151 0.047103 -0.135231 -0.092086 5.06928 16.07527 19.80151 -0.047103 0.135231 -0.092086 4.11987 6.02597 17.53151 0.005776 0.094456 0.006154 7.59109 13.74093 17.53151 -0.005776 -0.094456 0.006154 7.84189 13.71684 11.56689 -0.025895 0.037863 0.021372 3.86906 6.05006 11.56689 0.025895 -0.037863 0.021372 8.48143 6.83835 6.63604 0.022195 -0.029398 0.005836 3.22952 12.92855 6.63604 -0.022195 0.029398 0.005836 9.81818 16.75801 14.27914 0.004282 0.039603 -0.026700 1.89277 3.00889 14.27914 -0.004282 -0.039603 -0.026700 3.95569 18.02001 6.24196 -0.055511 0.060758 -0.011453 7.75526 1.74689 6.24196 0.055511 -0.060758 -0.011453 3.23180 8.21688 14.40508 -0.001085 0.001223 0.063007 8.47915 11.55002 14.40508 0.001085 -0.001223 0.063007 4.61917 19.40476 6.54723 -0.070953 0.037381 -0.031442 7.09178 0.36214 6.54723 0.070953 -0.037381 -0.031442 3.61887 9.47604 15.25944 -0.048825 -0.026182 -0.023055 8.09209 10.29085 15.25944 0.048825 0.026182 -0.023055 7.92581 8.33004 6.28367 -0.050548 0.117846 -0.015831 3.78514 11.43686 6.28367 0.050548 -0.117846 -0.015831 9.20720 18.25100 14.42312 -0.003061 -0.135955 0.048015 2.50375 1.51589 14.42312 0.003061 0.135955 0.048015 8.34048 9.72343 6.85742 -0.062360 0.027953 -0.021424 3.37048 10.04346 6.85742 0.062360 -0.027953 -0.021424 9.43647 19.51551 15.34678 0.018236 0.008183 0.032213 2.27448 0.25139 15.34678 -0.018236 -0.008183 0.032213 8.72069 14.67561 8.90228 0.006256 -0.012680 0.014049 2.99027 5.09128 8.90228 -0.006256 0.012680 0.014049 3.27008 4.95850 20.25654 -0.035956 0.071672 0.035467 8.44087 14.80840 20.25654 0.035956 -0.071672 0.035467 7.70155 4.74097 16.89830 0.000614 0.013003 0.024477 4.00940 15.02593 16.89830 -0.000614 -0.013003 0.024477 4.33068 14.77132 11.99520 -0.063176 0.094924 0.096294 7.38027 4.99557 11.99520 0.063176 -0.094924 0.096294 8.01324 16.02827 8.51687 -0.003444 -0.008608 0.002969 3.69772 3.73863 8.51687 0.003444 0.008608 0.002969 4.39870 3.93992 20.74100 -0.087288 0.059855 -0.164158 7.31225 15.82698 20.74100 0.087288 -0.059855 -0.164158 6.82505 5.99793 16.49815 -0.010904 0.002424 0.038720 4.88590 13.76896 16.49815 0.010904 -0.002424 0.038720 5.13116 13.52778 12.56056 0.035619 -0.181465 0.346963 6.57979 6.23912 12.56056 -0.035619 0.181465 0.346963 3.40795 18.31361 12.50046 -0.001368 -0.072066 0.035111 8.30300 1.45328 12.50046 0.001368 0.072066 0.035111 8.81924 1.16068 16.89139 -0.005110 -0.038006 0.042966 2.89171 18.60621 16.89139 0.005110 0.038006 0.042966 2.31557 8.25118 20.44302 0.070137 0.009081 0.030098 9.39538 11.51572 20.44302 -0.070137 -0.009081 0.030098 10.03601 10.75747 8.86141 0.083745 -0.020555 0.084826 1.67494 9.00943 8.86141 -0.083745 0.020555 0.084826 4.13430 19.56945 13.18384 -0.018472 0.033415 0.013763 7.57665 0.19744 13.18384 0.018472 -0.033415 0.013763 7.33534 1.38139 16.45605 0.050436 0.073608 0.021392 4.37561 18.38551 16.45605 -0.050436 -0.073608 0.021392 3.62419 8.98492 20.87430 -0.111483 -0.033866 -0.073429 8.08676 10.78198 20.87430 0.111483 0.033866 -0.073429 8.75286 11.35993 8.31499 0.012188 0.081348 -0.047658 2.95809 8.40697 8.31499 -0.012188 -0.081348 -0.047658 7.50395 18.90584 9.04612 -0.235919 -0.089780 0.067216 4.20700 0.86105 9.04612 0.235919 0.089780 0.067216 3.71220 1.48751 20.33220 0.108823 0.133008 -0.004005 7.99875 18.27938 20.33220 -0.108823 -0.133008 -0.004005 6.45381 8.95174 17.06657 -0.016243 -0.026107 0.024421 5.25715 10.81515 17.06657 0.016243 0.026107 0.024421 4.88892 11.07628 12.61487 -0.078320 -0.056043 0.028031 6.82203 8.69062 12.61487 0.078320 0.056043 0.028031 8.78120 18.55739 8.27584 0.067172 -0.191492 -0.192990 2.92976 1.20951 8.27584 -0.067172 0.191492 -0.192990 2.20840 1.16425 20.79139 -0.077143 0.032966 0.034452 9.50255 18.60265 20.79139 0.077143 -0.032966 0.034452 7.78404 8.50303 16.36706 -0.047209 0.027256 0.010599 3.92691 11.26387 16.36706 0.047209 -0.027256 0.010599 3.93683 9.90372 13.06586 0.017275 0.079196 -0.022354 7.77412 9.86318 13.06586 -0.017275 -0.079196 -0.022354 4.90048 15.97916 8.50255 0.026692 -0.001253 0.164309 6.81047 3.78774 8.50255 -0.026692 0.001253 0.164309 7.07595 4.09741 20.56570 0.064951 0.050906 0.055231 4.63501 15.66949 20.56570 -0.064951 -0.050906 0.055231 3.88496 6.03970 16.57799 0.008851 -0.028375 0.008154 7.82600 13.72720 16.57799 -0.008851 0.028375 0.008154 7.92891 13.82679 12.55598 -0.001181 -0.002011 0.014707 3.78204 5.94011 12.55598 0.001181 0.002011 0.014707 4.99704 16.83083 9.82638 0.018150 0.067912 0.022874 6.71391 2.93606 9.82638 -0.018150 -0.067912 0.022874 7.15700 2.83680 19.63233 -0.051921 0.064466 0.015477 4.55395 16.93010 19.63233 0.051921 -0.064466 0.015477 4.16386 6.97544 17.82659 0.048299 -0.077222 0.028590 7.54709 12.79146 17.82659 -0.048299 0.077222 0.028590 8.26241 12.84093 11.37842 -0.001015 -0.030834 -0.016357 3.44854 6.92597 11.37842 0.001015 0.030834 -0.016357 8.18351 5.92169 6.39516 0.031038 0.080775 0.034122 3.52744 13.84521 6.39516 -0.031038 -0.080775 0.034122 9.30584 15.94440 14.51053 -0.032760 -0.047025 0.053295 2.40512 3.82250 14.51053 0.032760 0.047025 0.053295 9.46081 6.79214 6.78074 -0.030474 0.005947 -0.004847 2.25014 12.97476 6.78074 0.030474 -0.005947 -0.004847 10.68998 16.67155 14.75522 0.003789 0.015001 0.006140 1.02097 3.09535 14.75522 -0.003789 -0.015001 0.006140 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000001 -0.310283 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6652117848 eV energy without entropy= -1371.6652117848 energy(sigma->0) = -1371.66521178 d Force =-0.1996159E-01[-0.562E-01, 0.163E-01] d Energy =-0.2044211E-01 0.481E-03 d Force =-0.9426926E+02[-0.940E+02,-0.945E+02] d Ewald =-0.9426953E+02 0.273E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1379900E-01 (-0.2045007E+01) number of electron 1120.0000058 magnetization augmentation part 70.0280535 magnetization free energy = -0.134979698575E+04 energy without entropy= -0.134979698575E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.4340364E-01 (-0.4913398E-01) number of electron 1120.0000058 magnetization augmentation part 70.0267922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9897 0.9897 free energy = -0.134984038939E+04 energy without entropy= -0.134984038939E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2390871E-02 (-0.1283060E-02) number of electron 1120.0000058 magnetization augmentation part 70.0255783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4124 1.0380 1.7869 free energy = -0.134983799852E+04 energy without entropy= -0.134983799852E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4029721E-03 (-0.8981085E-03) number of electron 1120.0000058 magnetization augmentation part 70.0257371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3371 2.0993 0.9560 0.9560 free energy = -0.134983759555E+04 energy without entropy= -0.134983759555E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.4953984E-04 (-0.1609420E-03) number of electron 1120.0000058 magnetization augmentation part 70.0258036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 2.3539 1.0705 1.0705 0.8349 free energy = -0.134983754601E+04 energy without entropy= -0.134983754601E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.1070662E-04 (-0.4191949E-04) number of electron 1120.0000058 magnetization augmentation part 70.0258036 magnetization free energy = -0.134983755671E+04 energy without entropy= -0.134983755671E+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 -39.5402 2 -39.5402 3 -38.0630 4 -38.0630 5 -39.1709 6 -39.1709 7 -37.6104 8 -37.6104 9 -37.9821 10 -37.9821 11 -37.1211 12 -37.1211 13 -36.8690 14 -36.8690 15 -38.5345 16 -38.5345 17 -41.9144 18 -43.8411 19 -43.4441 20 -41.9200 21 -42.3341 22 -42.3341 23 -41.0820 24 -41.0820 25 -42.2101 26 -42.2101 27 -41.1052 28 -41.1052 29 -40.8597 30 -40.8597 31 -42.6416 32 -42.6416 33 -98.1658 34 -98.1658 35 -97.4089 36 -97.4089 37 -96.3722 38 -96.3722 39 -98.9706 40 -98.9706 41 -98.3762 42 -98.3762 43 -96.2143 44 -96.2143 45 -96.8532 46 -96.8532 47 -98.0977 48 -98.0977 49 -97.1757 50 -97.1757 51 -96.3043 52 -96.3043 53 -96.5321 54 -96.5321 55 -95.8683 56 -95.8683 57 -95.8756 58 -95.8756 59 -95.6618 60 -95.6618 61 -94.2787 62 -94.2787 63 -97.1679 64 -97.1679 65 -77.8762 66 -77.8762 67 -76.0065 68 -76.0065 69 -76.3873 70 -76.3873 71 -77.8115 72 -77.8115 73 -77.7998 74 -77.7998 75 -76.8587 76 -76.8587 77 -76.2056 78 -76.2056 79 -78.3893 80 -78.3893 81 -77.6463 82 -77.6463 83 -76.9298 84 -76.9298 85 -76.0046 86 -76.0046 87 -78.4819 88 -78.4819 89 -77.6426 90 -77.6426 91 -77.1410 92 -77.1410 93 -75.6115 94 -75.6115 95 -78.7823 96 -78.7823 97 -78.2372 98 -78.2372 99 -75.6040 100 -75.6040 101 -76.6223 102 -76.6223 103 -77.6307 104 -77.6307 105 -77.9838 106 -77.9838 107 -76.1218 108 -76.1218 109 -76.4424 110 -76.4424 111 -77.8175 112 -77.8175 113 -77.7631 114 -77.7631 115 -76.9878 116 -76.9878 117 -76.0713 118 -76.0713 119 -78.5286 120 -78.5286 121 -77.7740 122 -77.7740 123 -75.6261 124 -75.6261 125 -76.2211 126 -76.2211 127 -77.4229 128 -77.4229 129 -79.6359 130 -79.6359 131 -78.3900 132 -78.3900 133 -79.3772 134 -79.3772 135 -77.7824 136 -77.7824 137 -78.7658 138 -78.7658 139 -77.0264 140 -77.0264 141 -77.5323 142 -77.5323 143 -77.8916 144 -77.8916 145 -77.3671 146 -77.3671 147 -77.9229 148 -77.9229 149 -76.0199 150 -76.0199 151 -79.2726 152 -79.2726 153 -78.7372 154 -78.7372 155 -76.9336 156 -76.9336 157 -77.7978 158 -77.7978 159 -77.9817 160 -77.9817 161 -78.6118 162 -78.6118 163 -77.2967 164 -77.2967 165 -77.1818 166 -77.1818 167 -78.0344 168 -78.0344 169 -78.8400 170 -78.8400 171 -77.6320 172 -77.6320 173 -42.6476 174 -42.6476 175 -41.8246 176 -41.8246 177 -43.2596 178 -43.2596 179 -41.5323 180 -41.5323 181 -42.1489 182 -42.1489 183 -40.7041 184 -40.7041 185 -42.9640 186 -42.9640 187 -41.1578 188 -41.1578 189 -42.3789 190 -42.3789 191 -39.4526 192 -39.4526 193 -40.7474 194 -40.7474 195 -40.9656 196 -40.9656 197 -41.9277 198 -41.9277 199 -41.1512 200 -41.1512 201 -41.2073 202 -41.2073 203 -41.2241 204 -41.2241 205 -40.8952 206 -40.8952 207 -41.1900 208 -41.1900 209 -39.2751 210 -39.2751 211 -42.8450 212 -42.8450 213 -40.6532 214 -40.6532 215 -41.5139 216 -41.5139 217 -39.4399 218 -39.4399 219 -42.7642 220 -42.7642 221 -42.4778 222 -42.4778 223 -41.0176 224 -41.0176 225 -41.2022 226 -41.2022 227 -41.7119 228 -41.7119 229 -42.2213 230 -42.2213 231 -39.8430 232 -39.8430 233 -41.4579 234 -41.4579 235 -41.1137 236 -41.1137 237 -42.1589 238 -42.1589 239 -41.4518 240 -41.4518 241 -40.8706 242 -40.8706 243 -41.3133 244 -41.3133 245 -41.9922 246 -41.9922 247 -39.9994 248 -39.9994 249 -40.3550 250 -40.3550 251 -41.4386 252 -41.4386 253 -42.3142 254 -42.3142 255 -41.2226 256 -41.2226 257 -42.3305 258 -42.3305 259 -40.8909 260 -40.8909 E-fermi : -1.5050 XC(G=0): -5.0749 alpha+bet : -4.2727 Fermi energy: -1.5050422966 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2579 2.00000 2 -32.2579 2.00000 3 -31.9078 2.00000 4 -31.9077 2.00000 5 -31.2616 2.00000 6 -31.2616 2.00000 7 -30.7798 2.00000 8 -30.7798 2.00000 9 -30.7168 2.00000 10 -30.7168 2.00000 11 -30.3445 2.00000 12 -30.3445 2.00000 13 -29.8489 2.00000 14 -29.8489 2.00000 15 -29.5993 2.00000 16 -29.5993 2.00000 17 -27.4158 2.00000 18 -27.3709 2.00000 19 -26.8052 2.00000 20 -26.7615 2.00000 21 -26.5731 2.00000 22 -26.5181 2.00000 23 -26.4945 2.00000 24 -26.4266 2.00000 25 -25.8398 2.00000 26 -25.7695 2.00000 27 -25.2406 2.00000 28 -25.1676 2.00000 29 -24.7142 2.00000 30 -24.6606 2.00000 31 -24.6088 2.00000 32 -24.5653 2.00000 33 -24.1961 2.00000 34 -24.1724 2.00000 35 -24.1081 2.00000 36 -24.0631 2.00000 37 -23.9357 2.00000 38 -23.8754 2.00000 39 -23.5360 2.00000 40 -23.4182 2.00000 41 -23.4173 2.00000 42 -23.4054 2.00000 43 -23.3361 2.00000 44 -23.3280 2.00000 45 -23.2952 2.00000 46 -23.2728 2.00000 47 -23.2317 2.00000 48 -23.2149 2.00000 49 -23.1862 2.00000 50 -23.1558 2.00000 51 -23.1137 2.00000 52 -23.1047 2.00000 53 -23.0631 2.00000 54 -23.0427 2.00000 55 -22.7776 2.00000 56 -22.7593 2.00000 57 -22.7561 2.00000 58 -22.7535 2.00000 59 -22.6650 2.00000 60 -22.6555 2.00000 61 -22.6303 2.00000 62 -22.6206 2.00000 63 -22.5699 2.00000 64 -22.5301 2.00000 65 -22.5103 2.00000 66 -22.4988 2.00000 67 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8.66646 18.98290 20.37648 -0.009251 0.096030 -0.054395 7.33018 9.28551 16.74569 0.015815 -0.020869 -0.029143 4.38078 10.48139 16.74569 -0.015815 0.020869 -0.029143 4.38165 10.32095 12.26420 -0.058323 0.007685 -0.033771 7.32930 9.44595 12.26420 0.058323 -0.007685 -0.033771 5.14300 15.92984 9.45710 -0.004158 -0.006318 -0.057576 6.56795 3.83705 9.45710 0.004158 0.006318 -0.057576 6.64238 3.69303 19.79799 0.059105 -0.074666 -0.016580 5.06857 16.07387 19.79799 -0.059105 0.074666 -0.016580 4.11013 6.02497 17.53048 0.053346 0.022851 0.014842 7.60082 13.74192 17.53048 -0.053346 -0.022851 0.014842 7.84248 13.71407 11.56576 -0.037481 0.052611 -0.022805 3.86847 6.05283 11.56576 0.037481 -0.052611 -0.022805 8.48155 6.84128 6.63076 0.012803 -0.007417 0.011742 3.22940 12.92562 6.63076 -0.012803 0.007417 0.011742 9.81728 16.76139 14.28417 0.007299 0.021366 -0.047133 1.89367 3.00550 14.28417 -0.007299 -0.021366 -0.047133 3.95565 18.01533 6.23979 -0.030150 0.063314 0.004085 7.75530 1.75156 6.23979 0.030150 -0.063314 0.004085 3.22591 8.22228 14.39558 0.011504 -0.045179 0.063066 8.48505 11.54462 14.39558 -0.011504 0.045179 0.063066 4.62115 19.40263 6.54753 -0.033601 0.022363 -0.014438 7.08980 0.36427 6.54753 0.033601 -0.022363 -0.014438 3.61419 9.47028 15.26337 -0.039175 -0.016772 -0.012207 8.09676 10.29662 15.26337 0.039175 0.016772 -0.012207 7.92642 8.32935 6.28107 -0.031632 0.090215 -0.005681 3.78454 11.43754 6.28107 0.031632 -0.090215 -0.005681 9.21009 18.25023 14.42721 -0.020590 -0.099445 0.047638 2.50086 1.51667 14.42721 0.020590 0.099445 0.047638 8.33800 9.72595 6.85465 -0.054095 0.004719 -0.023971 3.37295 10.04095 6.85465 0.054095 -0.004719 -0.023971 9.44606 19.52318 15.33833 -0.004784 0.001091 0.028594 2.26489 0.24372 15.33833 0.004784 -0.001091 0.028594 8.72199 14.67751 8.90442 0.014925 -0.017119 0.001092 2.98896 5.08939 8.90442 -0.014925 0.017119 0.001092 3.26784 4.95724 20.25428 -0.008904 0.042821 0.026931 8.44312 14.80965 20.25428 0.008904 -0.042821 0.026931 7.69699 4.73966 16.89748 -0.002327 0.019293 0.024564 4.01396 15.02724 16.89748 0.002327 -0.019293 0.024564 4.33391 14.76730 11.99685 -0.069368 0.103966 0.082010 7.37704 4.99960 11.99685 0.069368 -0.103966 0.082010 8.00933 16.02762 8.51532 0.005580 -0.006587 -0.000186 3.70162 3.73928 8.51532 -0.005580 0.006587 -0.000186 4.39594 3.93849 20.73848 -0.040752 0.026092 -0.079582 7.31501 15.82841 20.73848 0.040752 -0.026092 -0.079582 6.82023 5.99813 16.49848 -0.001763 0.000199 0.032737 4.89072 13.76876 16.49848 0.001763 -0.000199 0.032737 5.13551 13.52529 12.56656 0.003321 -0.075603 0.162246 6.57544 6.24161 12.56656 -0.003321 0.075603 0.162246 3.40996 18.31265 12.51187 -0.001383 -0.085647 0.032832 8.30099 1.45425 12.51187 0.001383 0.085647 0.032832 8.81133 1.17402 16.88628 -0.005163 -0.047819 0.033894 2.89962 18.59288 16.88628 0.005163 0.047819 0.033894 2.31810 8.25553 20.44799 0.048243 0.021892 0.015828 9.39285 11.51136 20.44799 -0.048243 -0.021892 0.015828 10.03113 10.76575 8.84819 0.033850 -0.013258 0.062013 1.67983 9.00114 8.84819 -0.033850 0.013258 0.062013 4.12610 19.58241 13.18525 -0.016457 0.000564 0.012739 7.58485 0.18449 13.18525 0.016457 -0.000564 0.012739 7.32283 1.37426 16.45536 0.059424 0.047635 0.029357 4.38813 18.39264 16.45536 -0.059424 -0.047635 0.029357 3.62435 8.98444 20.87669 -0.021341 -0.021044 -0.028699 8.08660 10.78246 20.87669 0.021341 0.021044 -0.028699 8.73017 11.35204 8.31209 0.059453 0.032463 -0.022656 2.98078 8.41486 8.31209 -0.059453 -0.032463 -0.022656 7.50539 18.90813 9.03796 -0.109081 -0.049088 0.028687 4.20556 0.85876 9.03796 0.109081 0.049088 0.028687 3.71758 1.48005 20.33572 0.075813 0.103151 -0.005419 7.99337 18.28685 20.33572 -0.075813 -0.103151 -0.005419 6.45636 8.95112 17.06289 0.036142 -0.004576 0.005885 5.25459 10.81578 17.06289 -0.036142 0.004576 0.005885 4.90317 11.07748 12.59719 -0.060656 -0.025950 0.037485 6.80778 8.68941 12.59719 0.060656 0.025950 0.037485 8.79152 18.56232 8.27306 0.003492 -0.095372 -0.106961 2.91943 1.20458 8.27306 -0.003492 0.095372 -0.106961 2.20992 1.16142 20.79296 -0.060819 0.034399 0.027343 9.50103 18.60548 20.79296 0.060819 -0.034399 0.027343 7.79126 8.50895 16.36666 -0.041067 0.018489 0.009670 3.91969 11.25795 16.36666 0.041067 -0.018489 0.009670 3.94515 9.91999 13.06812 -0.022931 0.049655 0.002338 7.76580 9.84690 13.06812 0.022931 -0.049655 0.002338 4.89692 15.97734 8.50253 -0.002432 0.005312 0.054530 6.81403 3.78955 8.50253 0.002432 -0.005312 0.054530 7.06693 4.09789 20.57015 0.029254 0.012963 -0.010177 4.64402 15.66901 20.57015 -0.029254 -0.012963 -0.010177 3.88224 6.03578 16.57497 0.004844 -0.008541 0.016019 7.82871 13.73112 16.57497 -0.004844 0.008541 0.016019 7.92959 13.82636 12.55350 0.004351 -0.002761 0.048271 3.78136 5.94054 12.55350 -0.004351 0.002761 0.048271 4.98892 16.82752 9.82529 0.011532 0.066659 0.020030 6.72203 2.93938 9.82529 -0.011532 -0.066659 0.020030 7.15995 2.83933 19.63204 -0.051406 0.053358 0.009663 4.55100 16.92756 19.63204 0.051406 -0.053358 0.009663 4.14680 6.97198 17.82788 0.043278 -0.029590 0.019238 7.56416 12.79491 17.82788 -0.043278 0.029590 0.019238 8.26018 12.83716 11.37758 0.009086 -0.032332 -0.010025 3.45077 6.92974 11.37758 -0.009086 0.032332 -0.010025 8.18066 5.92635 6.39153 0.019080 0.036661 0.024093 3.53029 13.84055 6.39153 -0.019080 -0.036661 0.024093 9.30697 15.94528 14.51313 -0.031660 -0.034652 0.049115 2.40399 3.82162 14.51313 0.031660 0.034652 0.049115 9.45963 6.79019 6.77859 -0.004654 0.013235 -0.001512 2.25132 12.97671 6.77859 0.004654 -0.013235 -0.001512 10.69153 16.67339 14.75553 0.000698 0.015250 0.009269 1.01942 3.09351 14.75553 -0.000698 -0.015250 0.009269 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000000 -0.281328 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6874423408 eV energy without entropy= -1371.6874423408 energy(sigma->0) = -1371.68744234 d Force = 0.2180180E-01[ 0.137E-04, 0.436E-01] d Energy = 0.2223056E-01-0.429E-03 d Force = 0.7303439E+02[ 0.732E+02, 0.729E+02] d Ewald = 0.7303451E+02-0.119E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6341634E-02 (-0.4561967E+00) number of electron 1120.0000075 magnetization augmentation part 70.0235333 magnetization free energy = -0.134984388764E+04 energy without entropy= -0.134984388764E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.9438475E-02 (-0.1094385E-01) number of electron 1120.0000075 magnetization augmentation part 70.0210040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9578 0.9578 free energy = -0.134985332611E+04 energy without entropy= -0.134985332611E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.5104278E-03 (-0.2948899E-03) number of electron 1120.0000075 magnetization augmentation part 70.0226851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 1.1610 1.4173 free energy = -0.134985281569E+04 energy without entropy= -0.134985281569E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1280564E-03 (-0.1573360E-03) number of electron 1120.0000075 magnetization augmentation part 70.0232995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 1.9526 0.9975 0.9975 free energy = -0.134985268763E+04 energy without entropy= -0.134985268763E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1110193E-04 (-0.3093937E-04) number of electron 1120.0000075 magnetization augmentation part 70.0232995 magnetization free energy = -0.134985267653E+04 energy without entropy= -0.134985267653E+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 -39.5369 2 -39.5369 3 -38.0704 4 -38.0704 5 -39.1771 6 -39.1771 7 -37.6148 8 -37.6148 9 -37.9797 10 -37.9797 11 -37.1250 12 -37.1250 13 -36.8747 14 -36.8747 15 -38.5313 16 -38.5313 17 -41.9131 18 -43.8400 19 -43.4623 20 -41.9232 21 -42.3270 22 -42.3270 23 -41.0895 24 -41.0895 25 -42.2057 26 -42.2057 27 -41.1017 28 -41.1017 29 -40.8697 30 -40.8697 31 -42.6486 32 -42.6486 33 -98.1621 34 -98.1621 35 -97.4099 36 -97.4099 37 -96.3781 38 -96.3781 39 -98.9687 40 -98.9687 41 -98.3798 42 -98.3798 43 -96.2100 44 -96.2100 45 -96.8589 46 -96.8589 47 -98.0996 48 -98.0996 49 -97.1734 50 -97.1734 51 -96.3111 52 -96.3111 53 -96.5347 54 -96.5347 55 -95.8796 56 -95.8796 57 -95.8832 58 -95.8832 59 -95.6647 60 -95.6647 61 -94.2814 62 -94.2814 63 -97.1709 64 -97.1709 65 -77.8688 66 -77.8688 67 -76.0153 68 -76.0153 69 -76.3926 70 -76.3926 71 -77.8221 72 -77.8221 73 -77.7955 74 -77.7955 75 -76.8569 76 -76.8569 77 -76.2256 78 -76.2256 79 -78.4047 80 -78.4047 81 -77.6381 82 -77.6381 83 -76.9221 84 -76.9221 85 -76.0239 86 -76.0239 87 -78.4762 88 -78.4762 89 -77.6384 90 -77.6384 91 -77.1544 92 -77.1544 93 -75.5836 94 -75.5836 95 -78.7714 96 -78.7714 97 -78.2651 98 -78.2651 99 -75.5776 100 -75.5776 101 -76.6362 102 -76.6362 103 -77.6234 104 -77.6234 105 -77.9734 106 -77.9734 107 -76.1220 108 -76.1220 109 -76.4489 110 -76.4489 111 -77.8238 112 -77.8238 113 -77.7700 114 -77.7700 115 -76.9892 116 -76.9892 117 -76.0835 118 -76.0835 119 -78.5258 120 -78.5258 121 -77.7748 122 -77.7748 123 -75.6268 124 -75.6268 125 -76.2204 126 -76.2204 127 -77.4230 128 -77.4230 129 -79.6448 130 -79.6448 131 -78.3939 132 -78.3939 133 -79.3840 134 -79.3840 135 -77.7822 136 -77.7822 137 -78.7673 138 -78.7673 139 -77.0268 140 -77.0268 141 -77.5400 142 -77.5400 143 -77.8795 144 -77.8795 145 -77.3664 146 -77.3664 147 -77.9287 148 -77.9287 149 -76.0146 150 -76.0146 151 -79.2648 152 -79.2648 153 -78.7333 154 -78.7333 155 -76.9252 156 -76.9252 157 -77.8112 158 -77.8112 159 -77.9797 160 -77.9797 161 -78.6066 162 -78.6066 163 -77.3079 164 -77.3079 165 -77.1871 166 -77.1871 167 -78.0302 168 -78.0302 169 -78.8360 170 -78.8360 171 -77.6350 172 -77.6350 173 -42.6712 174 -42.6712 175 -41.8152 176 -41.8152 177 -43.2730 178 -43.2730 179 -41.5446 180 -41.5446 181 -42.1756 182 -42.1756 183 -40.6982 184 -40.6982 185 -42.9835 186 -42.9835 187 -41.1510 188 -41.1510 189 -42.3714 190 -42.3714 191 -39.4446 192 -39.4446 193 -40.7551 194 -40.7551 195 -40.9210 196 -40.9210 197 -41.9349 198 -41.9349 199 -41.1708 200 -41.1708 201 -41.2250 202 -41.2250 203 -41.1955 204 -41.1955 205 -40.8853 206 -40.8853 207 -41.1978 208 -41.1978 209 -39.2817 210 -39.2817 211 -42.8349 212 -42.8349 213 -40.6432 214 -40.6432 215 -41.5215 216 -41.5215 217 -39.4163 218 -39.4163 219 -42.7600 220 -42.7600 221 -42.4547 222 -42.4547 223 -40.9852 224 -40.9852 225 -41.2204 226 -41.2204 227 -41.7046 228 -41.7046 229 -42.2089 230 -42.2089 231 -39.8142 232 -39.8142 233 -41.4812 234 -41.4812 235 -41.1062 236 -41.1062 237 -42.1584 238 -42.1584 239 -41.4631 240 -41.4631 241 -40.8781 242 -40.8781 243 -41.2964 244 -41.2964 245 -41.9710 246 -41.9710 247 -40.0300 248 -40.0300 249 -40.3565 250 -40.3565 251 -41.4222 252 -41.4222 253 -42.3132 254 -42.3132 255 -41.2168 256 -41.2168 257 -42.3291 258 -42.3291 259 -40.8910 260 -40.8910 E-fermi : -1.5049 XC(G=0): -5.0791 alpha+bet : -4.2727 Fermi energy: -1.5049468702 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2547 2.00000 2 -32.2547 2.00000 3 -31.9137 2.00000 4 -31.9137 2.00000 5 -31.2587 2.00000 6 -31.2587 2.00000 7 -30.7869 2.00000 8 -30.7869 2.00000 9 -30.7147 2.00000 10 -30.7147 2.00000 11 -30.3488 2.00000 12 -30.3488 2.00000 13 -29.8526 2.00000 14 -29.8526 2.00000 15 -29.6049 2.00000 16 -29.6049 2.00000 17 -27.4208 2.00000 18 -27.3759 2.00000 19 -26.8026 2.00000 20 -26.7590 2.00000 21 -26.5748 2.00000 22 -26.5202 2.00000 23 -26.4989 2.00000 24 -26.4310 2.00000 25 -25.8455 2.00000 26 -25.7750 2.00000 27 -25.2512 2.00000 28 -25.1781 2.00000 29 -24.7180 2.00000 30 -24.6643 2.00000 31 -24.6050 2.00000 32 -24.5615 2.00000 33 -24.2142 2.00000 34 -24.1908 2.00000 35 -24.1158 2.00000 36 -24.0732 2.00000 37 -23.9398 2.00000 38 -23.8758 2.00000 39 -23.5238 2.00000 40 -23.4174 2.00000 41 -23.4151 2.00000 42 -23.3943 2.00000 43 -23.3350 2.00000 44 -23.3278 2.00000 45 -23.2995 2.00000 46 -23.2731 2.00000 47 -23.2308 2.00000 48 -23.2284 2.00000 49 -23.1793 2.00000 50 -23.1581 2.00000 51 -23.1057 2.00000 52 -23.0956 2.00000 53 -23.0657 2.00000 54 -23.0454 2.00000 55 -22.7766 2.00000 56 -22.7579 2.00000 57 -22.7456 2.00000 58 -22.7423 2.00000 59 -22.6561 2.00000 60 -22.6404 2.00000 61 -22.6273 2.00000 62 -22.6127 2.00000 63 -22.5700 2.00000 64 -22.5176 2.00000 65 -22.4996 2.00000 66 -22.4942 2.00000 67 -22.4913 2.00000 68 -22.4813 2.00000 69 -22.4802 2.00000 70 -22.4726 2.00000 71 -22.4667 2.00000 72 -22.3951 2.00000 73 -22.3896 2.00000 74 -22.3614 2.00000 75 -22.3578 2.00000 76 -22.3245 2.00000 77 -22.3240 2.00000 78 -22.2821 2.00000 79 -22.2707 2.00000 80 -22.2652 2.00000 81 -22.2375 2.00000 82 -22.2291 2.00000 83 -22.1848 2.00000 84 -22.1841 2.00000 85 -22.1792 2.00000 86 -22.1503 2.00000 87 -22.1280 2.00000 88 -22.1149 2.00000 89 -21.9721 2.00000 90 -21.9707 2.00000 91 -21.8809 2.00000 92 -21.8463 2.00000 93 -21.8460 2.00000 94 -21.8414 2.00000 95 -21.6987 2.00000 96 -21.6664 2.00000 97 -21.6099 2.00000 98 -21.6048 2.00000 99 -21.5885 2.00000 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-0.084351 9.12514 10.49523 8.59172 0.001355 -0.010138 0.005813 2.58581 9.27166 8.59172 -0.001355 0.010138 0.005813 8.38020 19.27417 8.81064 0.023717 0.024221 0.007342 3.33076 0.49273 8.81064 -0.023717 -0.024221 0.007342 3.04388 0.78500 20.37459 0.043156 0.018423 -0.018409 8.66707 18.98190 20.37459 -0.043156 -0.018423 -0.018409 7.32870 9.28373 16.74514 0.018084 0.019051 -0.024833 4.38225 10.48316 16.74514 -0.018084 -0.019051 -0.024833 4.38124 10.31772 12.26610 -0.068496 0.007842 -0.014800 7.32971 9.44918 12.26610 0.068496 -0.007842 -0.014800 5.14502 15.93058 9.45752 -0.011637 0.049069 -0.032936 6.56593 3.83631 9.45752 0.011637 -0.049069 -0.032936 6.64283 3.69142 19.79937 0.016262 -0.029570 -0.027778 5.06812 16.07548 19.79937 -0.016262 0.029570 -0.027778 4.11525 6.02572 17.53114 0.024049 0.031190 0.004628 7.59571 13.74117 17.53114 -0.024049 -0.031190 0.004628 7.84172 13.71601 11.56597 0.001427 -0.005353 0.027364 3.86923 6.05088 11.56597 -0.001427 0.005353 0.027364 8.48166 6.83985 6.63331 0.011015 0.000072 0.002181 3.22929 12.92705 6.63331 -0.011015 -0.000072 0.002181 9.81779 16.76014 14.28127 -0.005739 -0.002198 -0.013470 1.89317 3.00676 14.28127 0.005739 0.002198 -0.013470 3.95527 18.01828 6.24083 -0.021709 -0.001124 0.001276 7.75568 1.74861 6.24083 0.021709 0.001124 0.001276 3.22873 8.21924 14.40072 0.002854 -0.016090 0.061841 8.48222 11.54766 14.40072 -0.002854 0.016090 0.061841 4.61981 19.40389 6.54720 -0.010524 0.038071 -0.006551 7.09114 0.36301 6.54720 0.010524 -0.038071 -0.006551 3.61580 9.47267 15.26143 -0.035075 -0.015311 0.000208 8.09515 10.29422 15.26143 0.035075 0.015311 0.000208 7.92573 8.33085 6.28217 -0.016692 0.032724 -0.001755 3.78522 11.43605 6.28217 0.016692 -0.032724 -0.001755 9.20851 18.24927 14.42598 -0.024104 -0.072907 0.047947 2.50244 1.51762 14.42598 0.024104 0.072907 0.047947 8.33841 9.72487 6.85559 -0.011589 0.033459 0.017235 3.37254 10.04203 6.85559 0.011589 -0.033459 0.017235 9.44165 19.51972 15.34254 -0.011305 -0.002441 0.004540 2.26930 0.24718 15.34254 0.011305 0.002441 0.004540 8.72160 14.67643 8.90346 -0.002246 -0.000548 0.012859 2.98936 5.09047 8.90346 0.002246 0.000548 0.012859 3.26874 4.95837 20.25565 -0.000814 0.030842 0.021976 8.44221 14.80852 20.25565 0.000814 -0.030842 0.021976 7.69903 4.74051 16.89817 0.005567 0.012215 0.020016 4.01192 15.02639 16.89817 -0.005567 -0.012215 0.020016 4.33154 14.77049 11.99718 0.001752 0.031178 0.041262 7.37942 4.99641 11.99718 -0.001752 -0.031178 0.041262 8.01118 16.02783 8.51602 0.000263 0.001028 -0.007206 3.69977 3.73907 8.51602 -0.000263 -0.001028 -0.007206 4.39666 3.93948 20.73858 -0.005329 0.000809 -0.014083 7.31429 15.82742 20.73858 0.005329 -0.000809 -0.014083 6.82240 5.99804 16.49876 -0.009335 0.017228 0.013365 4.88855 13.76885 16.49876 0.009335 -0.017228 0.013365 5.13358 13.52543 12.56597 -0.001602 -0.038393 0.090388 6.57737 6.24147 12.56597 0.001602 0.038393 0.090388 3.40903 18.31196 12.50712 0.002479 -0.058681 0.025310 8.30192 1.45493 12.50712 -0.002479 0.058681 0.025310 8.81485 1.16734 16.88904 0.000430 -0.046266 0.036252 2.89610 18.59955 16.88904 -0.000430 0.046266 0.036252 2.31759 8.25384 20.44594 0.037151 -0.009363 0.019090 9.39336 11.51305 20.44594 -0.037151 0.009363 0.019090 10.03378 10.76182 8.85500 0.017579 -0.027883 0.059161 1.67717 9.00508 8.85500 -0.017579 0.027883 0.059161 4.12961 19.57654 13.18478 -0.042646 0.002393 -0.032012 7.58135 0.19036 13.18478 0.042646 -0.002393 -0.032012 7.32928 1.37812 16.45606 0.063021 0.042651 0.031508 4.38167 18.38878 16.45606 -0.063021 -0.042651 0.031508 3.62400 8.98438 20.87523 -0.063654 -0.021199 -0.060174 8.08696 10.78251 20.87523 0.063654 0.021199 -0.060174 8.74124 11.35604 8.31311 0.036642 0.052254 -0.034563 2.96971 8.41085 8.31311 -0.036642 -0.052254 -0.034563 7.50331 18.90645 9.04204 -0.053835 -0.017849 0.019873 4.20764 0.86045 9.04204 0.053835 0.017849 0.019873 3.71613 1.48478 20.33405 0.011205 0.025231 -0.004946 7.99482 18.28211 20.33405 -0.011205 -0.025231 -0.004946 6.45568 8.95134 17.06464 0.007085 -0.014169 0.013650 5.25528 10.81555 17.06464 -0.007085 0.014169 0.013650 4.89591 11.07660 12.60570 -0.063383 -0.031280 0.028045 6.81504 8.69030 12.60570 0.063383 0.031280 0.028045 8.78688 18.55883 8.27292 -0.007960 -0.068273 -0.091793 2.92407 1.20807 8.27292 0.007960 0.068273 -0.091793 2.20843 1.16315 20.79261 -0.036079 0.009077 0.004247 9.50252 18.60374 20.79261 0.036079 -0.009077 0.004247 7.78745 8.50651 16.36697 -0.020947 -0.011262 -0.006358 3.92350 11.26039 16.36697 0.020947 0.011262 -0.006358 3.94107 9.91326 13.06713 -0.011495 0.054755 -0.010185 7.76988 9.85364 13.06713 0.011495 -0.054755 -0.010185 4.89851 15.97824 8.50326 -0.004038 0.006698 0.050104 6.81245 3.78866 8.50326 0.004038 -0.006698 0.050104 7.07141 4.09784 20.56800 0.039713 0.016978 0.006469 4.63955 15.66906 20.56800 -0.039713 -0.016978 0.006469 3.88353 6.03744 16.57655 0.006926 -0.016004 0.018422 7.82742 13.72946 16.57655 -0.006926 0.016004 0.018422 7.92934 13.82652 12.55526 -0.003262 -0.002199 0.001860 3.78161 5.94038 12.55526 0.003262 0.002199 0.001860 4.99275 16.82990 9.82605 0.020189 0.018627 -0.001142 6.71820 2.93700 9.82605 -0.020189 -0.018627 -0.001142 7.15794 2.83888 19.63230 -0.020406 0.005239 0.003098 4.55302 16.92801 19.63230 0.020406 -0.005239 0.003098 4.15510 6.97316 17.82755 0.040677 -0.029677 0.026182 7.55585 12.79373 17.82755 -0.040677 0.029677 0.026182 8.26131 12.83845 11.37783 -0.015037 0.013798 -0.004843 3.44964 6.92845 11.37783 0.015037 -0.013798 -0.004843 8.18220 5.92472 6.39349 0.019360 0.035755 0.024248 3.52875 13.84218 6.39349 -0.019360 -0.035755 0.024248 9.30604 15.94442 14.51259 -0.010215 -0.002390 0.038529 2.40491 3.82247 14.51259 0.010215 0.002390 0.038529 9.46011 6.79125 6.77955 -0.009260 0.008009 -0.002152 2.25085 12.97565 6.77955 0.009260 -0.008009 -0.002152 10.69084 16.67275 14.75551 -0.004566 0.017865 0.003475 1.02012 3.09414 14.75551 0.004566 -0.017865 0.003475 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000001 -0.396243 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7044785042 eV energy without entropy= -1371.7044785042 energy(sigma->0) = -1371.70447850 d Force = 0.1715911E-01[ 0.110E-01, 0.233E-01] d Energy = 0.1703616E-01 0.123E-03 d Force =-0.4838591E+02[-0.483E+02,-0.484E+02] d Ewald =-0.4838590E+02-0.101E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017036 1 .order -0.017159 -0.023320 -0.010998 (g-gl).g = 0.873E-01 g.g = 0.858E-01 gl.gl = 0.910E-01 g(Force) = 0.858E-01 g(Stress)= 0.000E+00 ortho =-0.238E-04 gamma = 0.96003 trial = 0.27176 opt step = 0.51430 (harmonic = 0.51430) maximal distance =0.02095109 next E = -1371.709509 (d E = -0.02207) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3537171E-02 (-0.3633427E+00) number of electron 1120.0000089 magnetization augmentation part 70.0210310 magnetization free energy = -0.134984915046E+04 energy without entropy= -0.134984915046E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.7615899E-02 (-0.8735463E-02) number of electron 1120.0000089 magnetization augmentation part 70.0186041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9684 0.9684 free energy = -0.134985676636E+04 energy without entropy= -0.134985676636E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3840105E-03 (-0.2247403E-03) number of electron 1120.0000089 magnetization augmentation part 70.0201558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3106 1.1191 1.5022 free energy = -0.134985638235E+04 energy without entropy= -0.134985638235E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.8402698E-04 (-0.1194123E-03) number of electron 1120.0000089 magnetization augmentation part 70.0206864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3375 2.0085 1.0020 1.0020 free energy = -0.134985629832E+04 energy without entropy= -0.134985629832E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.4168527E-05 (-0.2411840E-04) number of electron 1120.0000089 magnetization augmentation part 70.0206864 magnetization free energy = -0.134985629415E+04 energy without entropy= -0.134985629415E+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 -39.5328 2 -39.5328 3 -38.0787 4 -38.0787 5 -39.1835 6 -39.1835 7 -37.6188 8 -37.6188 9 -37.9766 10 -37.9766 11 -37.1302 12 -37.1302 13 -36.8833 14 -36.8833 15 -38.5275 16 -38.5275 17 -41.9123 18 -43.8365 19 -43.4808 20 -41.9243 21 -42.3196 22 -42.3196 23 -41.0982 24 -41.0982 25 -42.2018 26 -42.2018 27 -41.0986 28 -41.0986 29 -40.8816 30 -40.8816 31 -42.6518 32 -42.6518 33 -98.1588 34 -98.1588 35 -97.4120 36 -97.4120 37 -96.3849 38 -96.3849 39 -98.9644 40 -98.9644 41 -98.3834 42 -98.3834 43 -96.2072 44 -96.2072 45 -96.8653 46 -96.8653 47 -98.0994 48 -98.0994 49 -97.1715 50 -97.1715 51 -96.3172 52 -96.3172 53 -96.5371 54 -96.5371 55 -95.8896 56 -95.8896 57 -95.8899 58 -95.8899 59 -95.6685 60 -95.6685 61 -94.2856 62 -94.2856 63 -97.1725 64 -97.1725 65 -77.8635 66 -77.8635 67 -76.0228 68 -76.0228 69 -76.4005 70 -76.4005 71 -77.8291 72 -77.8291 73 -77.7919 74 -77.7919 75 -76.8564 76 -76.8564 77 -76.2440 78 -76.2440 79 -78.4151 80 -78.4151 81 -77.6310 82 -77.6310 83 -76.9171 84 -76.9171 85 -76.0428 86 -76.0428 87 -78.4690 88 -78.4690 89 -77.6351 90 -77.6351 91 -77.1671 92 -77.1671 93 -75.5633 94 -75.5633 95 -78.7590 96 -78.7590 97 -78.2899 98 -78.2899 99 -75.5561 100 -75.5561 101 -76.6475 102 -76.6475 103 -77.6157 104 -77.6157 105 -77.9654 106 -77.9654 107 -76.1229 108 -76.1229 109 -76.4561 110 -76.4561 111 -77.8264 112 -77.8264 113 -77.7752 114 -77.7752 115 -76.9920 116 -76.9920 117 -76.0959 118 -76.0959 119 -78.5201 120 -78.5201 121 -77.7752 122 -77.7752 123 -75.6278 124 -75.6278 125 -76.2213 126 -76.2213 127 -77.4214 128 -77.4214 129 -79.6527 130 -79.6527 131 -78.3962 132 -78.3962 133 -79.3873 134 -79.3873 135 -77.7822 136 -77.7822 137 -78.7681 138 -78.7681 139 -77.0280 140 -77.0280 141 -77.5483 142 -77.5483 143 -77.8689 144 -77.8689 145 -77.3654 146 -77.3654 147 -77.9347 148 -77.9347 149 -76.0125 150 -76.0125 151 -79.2552 152 -79.2552 153 -78.7306 154 -78.7306 155 -76.9178 156 -76.9178 157 -77.8244 158 -77.8244 159 -77.9752 160 -77.9752 161 -78.6018 162 -78.6018 163 -77.3187 164 -77.3187 165 -77.1933 166 -77.1933 167 -78.0252 168 -78.0252 169 -78.8316 170 -78.8316 171 -77.6382 172 -77.6382 173 -42.6920 174 -42.6920 175 -41.8059 176 -41.8059 177 -43.2850 178 -43.2850 179 -41.5540 180 -41.5540 181 -42.1979 182 -42.1979 183 -40.6934 184 -40.6934 185 -42.9990 186 -42.9990 187 -41.1453 188 -41.1453 189 -42.3648 190 -42.3648 191 -39.4388 192 -39.4388 193 -40.7642 194 -40.7642 195 -40.8817 196 -40.8817 197 -41.9412 198 -41.9412 199 -41.1890 200 -41.1890 201 -41.2426 202 -41.2426 203 -41.1696 204 -41.1696 205 -40.8758 206 -40.8758 207 -41.2059 208 -41.2059 209 -39.2907 210 -39.2907 211 -42.8229 212 -42.8229 213 -40.6338 214 -40.6338 215 -41.5288 216 -41.5288 217 -39.3975 218 -39.3975 219 -42.7513 220 -42.7513 221 -42.4356 222 -42.4356 223 -40.9564 224 -40.9564 225 -41.2391 226 -41.2391 227 -41.6933 228 -41.6933 229 -42.1978 230 -42.1978 231 -39.7883 232 -39.7883 233 -41.5039 234 -41.5039 235 -41.0972 236 -41.0972 237 -42.1572 238 -42.1572 239 -41.4743 240 -41.4743 241 -40.8851 242 -40.8851 243 -41.2806 244 -41.2806 245 -41.9523 246 -41.9523 247 -40.0585 248 -40.0585 249 -40.3598 250 -40.3598 251 -41.4055 252 -41.4055 253 -42.3121 254 -42.3121 255 -41.2120 256 -41.2120 257 -42.3272 258 -42.3272 259 -40.8913 260 -40.8913 E-fermi : -1.5043 XC(G=0): -5.0785 alpha+bet : -4.2727 Fermi energy: -1.5043074352 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2506 2.00000 2 -32.2506 2.00000 3 -31.9200 2.00000 4 -31.9200 2.00000 5 -31.2550 2.00000 6 -31.2550 2.00000 7 -30.7951 2.00000 8 -30.7951 2.00000 9 -30.7118 2.00000 10 -30.7118 2.00000 11 -30.3528 2.00000 12 -30.3528 2.00000 13 -29.8576 2.00000 14 -29.8576 2.00000 15 -29.6134 2.00000 16 -29.6134 2.00000 17 -27.4224 2.00000 18 -27.3776 2.00000 19 -26.8013 2.00000 20 -26.7575 2.00000 21 -26.5763 2.00000 22 -26.5220 2.00000 23 -26.5008 2.00000 24 -26.4328 2.00000 25 -25.8520 2.00000 26 -25.7814 2.00000 27 -25.2621 2.00000 28 -25.1889 2.00000 29 -24.7240 2.00000 30 -24.6702 2.00000 31 -24.6024 2.00000 32 -24.5587 2.00000 33 -24.2304 2.00000 34 -24.2070 2.00000 35 -24.1211 2.00000 36 -24.0808 2.00000 37 -23.9395 2.00000 38 -23.8722 2.00000 39 -23.5137 2.00000 40 -23.4163 2.00000 41 -23.4136 2.00000 42 -23.3842 2.00000 43 -23.3331 2.00000 44 -23.3266 2.00000 45 -23.3037 2.00000 46 -23.2772 2.00000 47 -23.2326 2.00000 48 -23.2284 2.00000 49 -23.1710 2.00000 50 -23.1560 2.00000 51 -23.0951 2.00000 52 -23.0844 2.00000 53 -23.0665 2.00000 54 -23.0463 2.00000 55 -22.7765 2.00000 56 -22.7574 2.00000 57 -22.7350 2.00000 58 -22.7312 2.00000 59 -22.6537 2.00000 60 -22.6327 2.00000 61 -22.6267 2.00000 62 -22.6046 2.00000 63 -22.5704 2.00000 64 -22.5112 2.00000 65 -22.5078 2.00000 66 -22.5000 2.00000 67 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18.98101 20.37290 -0.077710 -0.114406 0.018009 7.32739 9.28215 16.74466 0.022360 0.077625 -0.019526 4.38357 10.48475 16.74466 -0.022360 -0.077625 -0.019526 4.38088 10.31484 12.26780 -0.078163 0.007332 0.013965 7.33007 9.45206 12.26780 0.078163 -0.007332 0.013965 5.14682 15.93125 9.45789 -0.016313 0.101577 -0.012377 6.56413 3.83565 9.45789 0.016313 -0.101577 -0.012377 6.64323 3.68998 19.80060 -0.018002 0.022908 -0.038392 5.06772 16.07692 19.80060 0.018002 -0.022908 -0.038392 4.11981 6.02639 17.53173 0.013185 0.041791 -0.015104 7.59114 13.74050 17.53173 -0.013185 -0.041791 -0.015104 7.84104 13.71775 11.56616 0.050092 -0.060874 0.069504 3.86991 6.04915 11.56616 -0.050092 0.060874 0.069504 8.48177 6.83858 6.63558 0.018947 0.002364 0.013355 3.22919 12.92832 6.63558 -0.018947 -0.002364 0.013355 9.81824 16.75902 14.27868 -0.027093 -0.035857 0.011013 1.89272 3.00788 14.27868 0.027093 0.035857 0.011013 3.95494 18.02092 6.24175 -0.013987 -0.058933 -0.002366 7.75602 1.74598 6.24175 0.013987 0.058933 -0.002366 3.23125 8.21652 14.40530 -0.004971 0.010488 0.060045 8.47970 11.55037 14.40530 0.004971 -0.010488 0.060045 4.61862 19.40501 6.54692 0.009743 0.052218 -0.000409 7.09233 0.36189 6.54692 -0.009743 -0.052218 -0.000409 3.61723 9.47481 15.25969 -0.031807 -0.014354 0.009493 8.09372 10.29209 15.25969 0.031807 0.014354 0.009493 7.92511 8.33218 6.28316 -0.003817 -0.018360 0.001487 3.78584 11.43472 6.28316 0.003817 0.018360 0.001487 9.20710 18.24843 14.42489 -0.027281 -0.048823 0.047922 2.50385 1.51847 14.42489 0.027281 0.048823 0.047922 8.33878 9.72391 6.85643 0.026816 0.059258 0.054230 3.37217 10.04299 6.85643 -0.026816 -0.059258 0.054230 9.43771 19.51662 15.34629 -0.017396 -0.005628 -0.017669 2.27324 0.25027 15.34629 0.017396 0.005628 -0.017669 8.72124 14.67546 8.90261 -0.017747 0.013769 0.022799 2.98971 5.09144 8.90261 0.017747 -0.013769 0.022799 3.26954 4.95938 20.25688 0.006188 0.019629 0.017114 8.44141 14.80752 20.25688 -0.006188 -0.019629 0.017114 7.70085 4.74126 16.89879 0.013113 0.005540 0.015330 4.01010 15.02564 16.89879 -0.013113 -0.005540 0.015330 4.32942 14.77333 11.99747 0.063453 -0.031778 0.005044 7.38154 4.99356 11.99747 -0.063453 0.031778 0.005044 8.01282 16.02801 8.51665 -0.004200 0.007690 -0.013720 3.69813 3.73888 8.51665 0.004200 -0.007690 -0.013720 4.39730 3.94036 20.73867 0.026771 -0.022030 0.044703 7.31366 15.82653 20.73867 -0.026771 0.022030 0.044703 6.82433 5.99797 16.49901 -0.016113 0.032884 -0.005342 4.88662 13.76893 16.49901 0.016113 -0.032884 -0.005342 5.13186 13.52555 12.56544 -0.005681 -0.005431 0.026167 6.57909 6.24135 12.56544 0.005681 0.005431 0.026167 3.40820 18.31135 12.50289 0.005564 -0.034037 0.017998 8.30275 1.45555 12.50289 -0.005564 0.034037 0.017998 8.81800 1.16138 16.89151 0.003984 -0.045533 0.037449 2.89296 18.60551 16.89151 -0.003984 0.045533 0.037449 2.31713 8.25234 20.44412 0.026885 -0.037964 0.021258 9.39383 11.51456 20.44412 -0.026885 0.037964 0.021258 10.03616 10.75831 8.86108 0.001340 -0.041802 0.056057 1.67480 9.00859 8.86108 -0.001340 0.041802 0.056057 4.13273 19.57130 13.18435 -0.066655 0.004758 -0.073656 7.57822 0.19559 13.18435 0.066655 -0.004758 -0.073656 7.33504 1.38156 16.45668 0.068474 0.036180 0.033654 4.37591 18.38534 16.45668 -0.068474 -0.036180 0.033654 3.62368 8.98433 20.87392 -0.100943 -0.021821 -0.088592 8.08727 10.78257 20.87392 0.100943 0.021821 -0.088592 8.75112 11.35962 8.31402 0.017639 0.067594 -0.044433 2.95983 8.40728 8.31402 -0.017639 -0.067594 -0.044433 7.50145 18.90495 9.04568 -0.003142 0.010436 0.011102 4.20950 0.86195 9.04568 0.003142 -0.010436 0.011102 3.71485 1.48901 20.33256 -0.046150 -0.043893 -0.005128 7.99611 18.27788 20.33256 0.046150 0.043893 -0.005128 6.45506 8.95154 17.06619 -0.018690 -0.022817 0.019983 5.25589 10.81535 17.06619 0.018690 0.022817 0.019983 4.88943 11.07581 12.61330 -0.068051 -0.039262 0.018002 6.82152 8.69109 12.61330 0.068051 0.039262 0.018002 8.78275 18.55572 8.27279 -0.018348 -0.044494 -0.079044 2.92821 1.21118 8.27279 0.018348 0.044494 -0.079044 2.20710 1.16470 20.79229 -0.014362 -0.013383 -0.016546 9.50385 18.60220 20.79229 0.014362 0.013383 -0.016546 7.78405 8.50433 16.36725 -0.003260 -0.038404 -0.021659 3.92691 11.26257 16.36725 0.003260 0.038404 -0.021659 3.93744 9.90725 13.06624 -0.000010 0.060319 -0.023849 7.77351 9.85964 13.06624 0.000010 -0.060319 -0.023849 4.89992 15.97903 8.50390 -0.005271 0.008108 0.045719 6.81104 3.78786 8.50390 0.005271 -0.008108 0.045719 7.07540 4.09780 20.56608 0.048877 0.019620 0.019402 4.63556 15.66910 20.56608 -0.048877 -0.019620 0.019402 3.88469 6.03893 16.57796 0.008916 -0.022702 0.019566 7.82626 13.72797 16.57796 -0.008916 0.022702 0.019566 7.92912 13.82666 12.55683 -0.009984 -0.001747 -0.040725 3.78183 5.94024 12.55683 0.009984 0.001747 -0.040725 4.99618 16.83202 9.82673 0.028023 -0.024649 -0.020848 6.71478 2.93488 9.82673 -0.028023 0.024649 -0.020848 7.15614 2.83848 19.63252 0.007764 -0.038790 -0.003270 4.55481 16.92842 19.63252 -0.007764 0.038790 -0.003270 4.16252 6.97421 17.82725 0.038127 -0.030774 0.031279 7.54843 12.79268 17.82725 -0.038127 0.030774 0.031279 8.26232 12.83959 11.37805 -0.036495 0.053909 -0.001016 3.44863 6.92730 11.37805 0.036495 -0.053909 -0.001016 8.18358 5.92326 6.39524 0.019747 0.035208 0.024507 3.52737 13.84364 6.39524 -0.019747 -0.035208 0.024507 9.30521 15.94366 14.51211 0.009402 0.026669 0.027991 2.40574 3.82323 14.51211 -0.009402 -0.026669 0.027991 9.46053 6.79219 6.78040 -0.013231 0.003543 -0.002841 2.25042 12.97471 6.78040 0.013231 -0.003543 -0.002841 10.69022 16.67219 14.75550 -0.009752 0.020342 -0.002915 1.02073 3.09471 14.75550 0.009752 -0.020342 -0.002915 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000001 -0.370431 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7097319237 eV energy without entropy= -1371.7097319237 energy(sigma->0) = -1371.70973192 d Force = 0.5256886E-02[ 0.699E-03, 0.982E-02] d Energy = 0.5253420E-02 0.347E-05 d Force =-0.4310842E+02[-0.431E+02,-0.431E+02] d Ewald =-0.4310842E+02-0.488E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7776238E-02 (-0.3373060E+00) number of electron 1120.0000101 magnetization augmentation part 70.0300080 magnetization free energy = -0.134986407456E+04 energy without entropy= -0.134986407456E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.7229815E-02 (-0.8129684E-02) number of electron 1120.0000101 magnetization augmentation part 70.0241209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9892 0.9892 free energy = -0.134987130437E+04 energy without entropy= -0.134987130437E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4928816E-03 (-0.2049498E-03) number of electron 1120.0000101 magnetization augmentation part 70.0273257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5364 1.0299 2.0429 free energy = -0.134987081149E+04 energy without entropy= -0.134987081149E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.8048447E-04 (-0.1682627E-03) number of electron 1120.0000101 magnetization augmentation part 70.0302434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 2.2494 0.9489 0.9489 free energy = -0.134987073101E+04 energy without entropy= -0.134987073101E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1301891E-04 (-0.3450428E-04) number of electron 1120.0000101 magnetization augmentation part 70.0302434 magnetization free energy = -0.134987071799E+04 energy without entropy= -0.134987071799E+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 -39.5281 2 -39.5281 3 -38.0797 4 -38.0797 5 -39.1848 6 -39.1848 7 -37.6183 8 -37.6183 9 -37.9715 10 -37.9715 11 -37.1332 12 -37.1332 13 -36.8879 14 -36.8879 15 -38.5224 16 -38.5224 17 -41.9031 18 -43.8379 19 -43.4880 20 -41.9257 21 -42.3112 22 -42.3112 23 -41.1095 24 -41.1095 25 -42.2039 26 -42.2039 27 -41.0956 28 -41.0956 29 -40.8826 30 -40.8826 31 -42.6462 32 -42.6462 33 -98.1525 34 -98.1525 35 -97.4045 36 -97.4045 37 -96.3824 38 -96.3824 39 -98.9558 40 -98.9558 41 -98.3786 42 -98.3786 43 -96.2148 44 -96.2148 45 -96.8610 46 -96.8610 47 -98.0922 48 -98.0922 49 -97.1677 50 -97.1677 51 -96.3123 52 -96.3123 53 -96.5369 54 -96.5369 55 -95.8972 56 -95.8972 57 -95.8878 58 -95.8878 59 -95.6674 60 -95.6674 61 -94.2984 62 -94.2984 63 -97.1708 64 -97.1708 65 -77.8676 66 -77.8676 67 -76.0227 68 -76.0227 69 -76.4087 70 -76.4087 71 -77.8217 72 -77.8217 73 -77.7929 74 -77.7929 75 -76.8474 76 -76.8474 77 -76.2486 78 -76.2486 79 -78.3936 80 -78.3936 81 -77.6325 82 -77.6325 83 -76.9157 84 -76.9157 85 -76.0130 86 -76.0130 87 -78.4733 88 -78.4733 89 -77.6335 90 -77.6335 91 -77.1538 92 -77.1538 93 -75.5787 94 -75.5787 95 -78.7579 96 -78.7579 97 -78.2815 98 -78.2815 99 -75.5714 100 -75.5714 101 -76.6466 102 -76.6466 103 -77.6170 104 -77.6170 105 -77.9647 106 -77.9647 107 -76.1284 108 -76.1284 109 -76.4570 110 -76.4570 111 -77.8145 112 -77.8145 113 -77.7580 114 -77.7580 115 -76.9940 116 -76.9940 117 -76.1154 118 -76.1154 119 -78.5088 120 -78.5088 121 -77.7651 122 -77.7651 123 -75.6302 124 -75.6302 125 -76.2060 126 -76.2060 127 -77.4161 128 -77.4161 129 -79.6512 130 -79.6512 131 -78.3913 132 -78.3913 133 -79.3898 134 -79.3898 135 -77.7739 136 -77.7739 137 -78.7667 138 -78.7667 139 -77.0325 140 -77.0325 141 -77.5529 142 -77.5529 143 -77.8591 144 -77.8591 145 -77.3686 146 -77.3686 147 -77.9343 148 -77.9343 149 -76.0249 150 -76.0249 151 -79.2391 152 -79.2391 153 -78.7237 154 -78.7237 155 -76.9169 156 -76.9169 157 -77.8238 158 -77.8238 159 -77.9733 160 -77.9733 161 -78.5983 162 -78.5983 163 -77.3276 164 -77.3276 165 -77.1993 166 -77.1993 167 -78.0188 168 -78.0188 169 -78.8322 170 -78.8322 171 -77.6375 172 -77.6375 173 -42.6880 174 -42.6880 175 -41.8069 176 -41.8069 177 -43.2879 178 -43.2879 179 -41.5507 180 -41.5507 181 -42.2144 182 -42.2144 183 -40.6821 184 -40.6821 185 -42.9922 186 -42.9922 187 -41.1364 188 -41.1364 189 -42.3705 190 -42.3705 191 -39.4349 192 -39.4349 193 -40.7678 194 -40.7678 195 -40.8678 196 -40.8678 197 -41.9417 198 -41.9417 199 -41.1871 200 -41.1871 201 -41.2450 202 -41.2450 203 -41.1341 204 -41.1341 205 -40.8793 206 -40.8793 207 -41.2062 208 -41.2062 209 -39.2857 210 -39.2857 211 -42.8097 212 -42.8097 213 -40.6407 214 -40.6407 215 -41.5243 216 -41.5243 217 -39.4252 218 -39.4252 219 -42.7188 220 -42.7188 221 -42.4225 222 -42.4225 223 -40.9732 224 -40.9732 225 -41.2296 226 -41.2296 227 -41.6885 228 -41.6885 229 -42.1711 230 -42.1711 231 -39.7753 232 -39.7753 233 -41.4986 234 -41.4986 235 -41.1033 236 -41.1033 237 -42.1662 238 -42.1662 239 -41.4708 240 -41.4708 241 -40.8957 242 -40.8957 243 -41.2810 244 -41.2810 245 -41.9590 246 -41.9590 247 -40.0725 248 -40.0725 249 -40.3713 250 -40.3713 251 -41.4075 252 -41.4075 253 -42.3197 254 -42.3197 255 -41.2151 256 -41.2151 257 -42.3337 258 -42.3337 259 -40.8878 260 -40.8878 E-fermi : -1.6208 XC(G=0): -5.0702 alpha+bet : -4.2727 Fermi energy: -1.6208074608 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2459 2.00000 2 -32.2459 2.00000 3 -31.9210 2.00000 4 -31.9210 2.00000 5 -31.2500 2.00000 6 -31.2500 2.00000 7 -30.7960 2.00000 8 -30.7960 2.00000 9 -30.7068 2.00000 10 -30.7068 2.00000 11 -30.3523 2.00000 12 -30.3523 2.00000 13 -29.8606 2.00000 14 -29.8606 2.00000 15 -29.6181 2.00000 16 -29.6181 2.00000 17 -27.4216 2.00000 18 -27.3768 2.00000 19 -26.8002 2.00000 20 -26.7564 2.00000 21 -26.5801 2.00000 22 -26.5256 2.00000 23 -26.5024 2.00000 24 -26.4343 2.00000 25 -25.8573 2.00000 26 -25.7868 2.00000 27 -25.2718 2.00000 28 -25.1983 2.00000 29 -24.7432 2.00000 30 -24.6899 2.00000 31 -24.6018 2.00000 32 -24.5580 2.00000 33 -24.2298 2.00000 34 -24.2065 2.00000 35 -24.1175 2.00000 36 -24.0792 2.00000 37 -23.9272 2.00000 38 -23.8567 2.00000 39 -23.4985 2.00000 40 -23.4165 2.00000 41 -23.4142 2.00000 42 -23.3691 2.00000 43 -23.3379 2.00000 44 -23.3312 2.00000 45 -23.2943 2.00000 46 -23.2680 2.00000 47 -23.2269 2.00000 48 -23.2263 2.00000 49 -23.1777 2.00000 50 -23.1573 2.00000 51 -23.1003 2.00000 52 -23.0878 2.00000 53 -23.0656 2.00000 54 -23.0455 2.00000 55 -22.7711 2.00000 56 -22.7517 2.00000 57 -22.7328 2.00000 58 -22.7290 2.00000 59 -22.6551 2.00000 60 -22.6380 2.00000 61 -22.6209 2.00000 62 -22.5995 2.00000 63 -22.5701 2.00000 64 -22.5089 2.00000 65 -22.5002 2.00000 66 -22.4972 2.00000 67 -22.4931 2.00000 68 -22.4841 2.00000 69 -22.4769 2.00000 70 -22.4371 2.00000 71 -22.4304 2.00000 72 -22.3986 2.00000 73 -22.3948 2.00000 74 -22.3598 2.00000 75 -22.3590 2.00000 76 -22.3265 2.00000 77 -22.3164 2.00000 78 -22.2749 2.00000 79 -22.2702 2.00000 80 -22.2679 2.00000 81 -22.2327 2.00000 82 -22.2252 2.00000 83 -22.1999 2.00000 84 -22.1993 2.00000 85 -22.1804 2.00000 86 -22.1500 2.00000 87 -22.1234 2.00000 88 -22.1101 2.00000 89 -21.9939 2.00000 90 -21.9927 2.00000 91 -21.8802 2.00000 92 -21.8629 2.00000 93 -21.8617 2.00000 94 -21.8417 2.00000 95 -21.6999 2.00000 96 -21.6653 2.00000 97 -21.6146 2.00000 98 -21.6090 2.00000 99 -21.5844 2.00000 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-0.058141 9.12901 10.49624 8.59547 0.015472 0.033811 -0.001727 2.58194 9.27066 8.59547 -0.015472 -0.033811 -0.001727 8.37842 19.27076 8.81410 -0.020148 -0.083788 -0.024190 3.33253 0.49613 8.81410 0.020148 0.083788 -0.024190 3.04408 0.78839 20.37180 -0.021427 0.070580 0.039194 8.66687 18.97851 20.37180 0.021427 -0.070580 0.039194 7.32665 9.28205 16.74396 0.000908 0.032413 -0.022811 4.38430 10.48485 16.74396 -0.000908 -0.032413 -0.022811 4.37938 10.31259 12.26940 -0.071644 0.016843 0.001171 7.33157 9.45430 12.26940 0.071644 -0.016843 0.001171 5.14804 15.93336 9.45801 -0.000249 0.046205 0.011395 6.56291 3.83354 9.45801 0.000249 -0.046205 0.011395 6.64329 3.68915 19.80102 -0.007741 0.063758 -0.001638 5.06766 16.07774 19.80102 0.007741 -0.063758 -0.001638 4.12375 6.02759 17.53198 0.011894 0.004593 0.003299 7.58720 13.73931 17.53198 -0.011894 -0.004593 0.003299 7.84126 13.71823 11.56740 0.028856 -0.021559 0.043673 3.86969 6.04867 11.56740 -0.028856 0.021559 0.043673 8.48214 6.83757 6.63765 0.012602 0.014781 0.021501 3.22881 12.92933 6.63765 -0.012602 -0.014781 0.021501 9.81818 16.75755 14.27673 -0.018217 -0.025223 0.020678 1.89277 3.00935 14.27673 0.018217 0.025223 0.020678 3.95444 18.02216 6.24247 -0.010540 -0.054894 -0.004228 7.75651 1.74474 6.24247 0.010540 0.054894 -0.004228 3.23323 8.21446 14.40998 -0.007968 -0.026660 0.055106 8.47772 11.55243 14.40998 0.007968 0.026660 0.055106 4.61779 19.40674 6.54667 0.024917 0.057851 0.003729 7.09316 0.36016 6.54667 -0.024917 -0.057851 0.003729 3.61791 9.47634 15.25842 -0.035956 -0.017203 0.005787 8.09304 10.29056 15.25842 0.035956 0.017203 0.005787 7.92455 8.33299 6.28399 0.006340 -0.052068 0.005518 3.78640 11.43391 6.28399 -0.006340 0.052068 0.005518 9.20553 18.24698 14.42473 -0.030313 -0.024345 0.047197 2.50543 1.51992 14.42473 0.030313 0.024345 0.047197 8.33950 9.72403 6.85796 0.013337 0.048455 0.042156 3.37145 10.04286 6.85796 -0.013337 -0.048455 0.042156 9.43422 19.51400 15.34910 -0.018638 -0.005241 -0.028922 2.27673 0.25289 15.34910 0.018638 0.005241 -0.028922 8.72068 14.67488 8.90226 0.003086 -0.006554 0.010803 2.99027 5.09202 8.90226 -0.003086 0.006554 0.010803 3.27029 4.96051 20.25816 0.016824 0.003685 0.005457 8.44066 14.80639 20.25816 -0.016824 -0.003685 0.005457 7.70254 4.74197 16.89953 0.016104 0.001917 0.012297 4.00841 15.02493 16.89953 -0.016104 -0.001917 0.012297 4.32866 14.77517 11.99778 0.075302 -0.038428 -0.011007 7.38229 4.99173 11.99778 -0.075302 0.038428 -0.011007 8.01410 16.02828 8.51695 -0.003647 0.004523 -0.014220 3.69685 3.73861 8.51695 0.003647 -0.004523 -0.014220 4.39823 3.94075 20.73943 0.018023 -0.018068 0.023925 7.31272 15.82615 20.73943 -0.018023 0.018068 0.023925 6.82566 5.99841 16.49913 -0.013990 0.022486 0.006284 4.88529 13.76849 16.49913 0.013990 -0.022486 0.006284 5.13036 13.52557 12.56540 -0.015574 0.042330 -0.061409 6.58059 6.24133 12.56540 0.015574 -0.042330 -0.061409 3.40761 18.31032 12.49970 -0.000486 -0.054647 0.023620 8.30335 1.45657 12.49970 0.000486 0.054647 0.023620 8.82063 1.15580 16.89410 0.007377 -0.053067 0.038299 2.89032 18.61109 16.89410 -0.007377 0.053067 0.038299 2.31716 8.25052 20.44295 0.045867 0.009634 0.011124 9.39379 11.51638 20.44295 -0.045867 -0.009634 0.011124 10.03812 10.75479 8.86692 0.007638 -0.043740 0.058532 1.67283 9.01211 8.86692 -0.007638 0.043740 0.058532 4.13426 19.56709 13.18287 -0.068371 0.013002 -0.066946 7.57669 0.19981 13.18287 0.068371 -0.013002 -0.066946 7.34082 1.38494 16.45771 0.072343 0.018174 0.036199 4.37013 18.38196 16.45771 -0.072343 -0.018174 0.036199 3.62187 8.98395 20.87149 -0.055738 -0.017472 -0.064123 8.08909 10.78295 20.87149 0.055738 0.017472 -0.064123 8.75948 11.36359 8.31407 0.031959 0.022974 -0.028499 2.95147 8.40331 8.31407 -0.031959 -0.022974 -0.028499 7.49988 18.90388 9.04883 0.018018 0.022446 0.005905 4.21107 0.86302 9.04883 -0.018018 -0.022446 0.005905 3.71308 1.49180 20.33126 0.003923 0.009524 -0.007804 7.99788 18.27510 20.33126 -0.003923 -0.009524 -0.007804 6.45428 8.95135 17.06777 0.006599 -0.005985 0.013135 5.25668 10.81554 17.06777 -0.006599 0.005985 0.013135 4.88308 11.07455 12.61979 -0.059151 -0.029469 0.011251 6.82788 8.69234 12.61979 0.059151 0.029469 0.011251 8.77908 18.55249 8.27146 -0.042317 0.001278 -0.045443 2.93188 1.21441 8.27146 0.042317 -0.001278 -0.045443 2.20580 1.16576 20.79178 0.027925 -0.028727 -0.037766 9.50516 18.60113 20.79178 -0.027925 0.028727 -0.037766 7.78121 8.50195 16.36714 -0.008825 -0.011765 -0.012865 3.92974 11.26495 16.36714 0.008825 0.011765 -0.012865 3.93446 9.90327 13.06515 -0.014442 0.038971 -0.002316 7.77649 9.86363 13.06515 0.014442 -0.038971 -0.002316 4.90099 15.97981 8.50513 -0.017537 0.016752 0.005869 6.80996 3.78709 8.50513 0.017537 -0.016752 0.005869 7.07942 4.09806 20.56481 0.029372 -0.001648 -0.016248 4.63153 15.66883 20.56481 -0.029372 0.001648 -0.016248 3.88578 6.03979 16.57941 0.004498 -0.020989 -0.000242 7.82518 13.72710 16.57941 -0.004498 0.020989 -0.000242 7.92878 13.82675 12.55748 -0.007400 -0.001314 -0.019129 3.78217 5.94015 12.55748 0.007400 0.001314 -0.019129 4.99941 16.83337 9.82696 0.020830 0.012852 -0.010649 6.71154 2.93352 9.82696 -0.020830 -0.012852 -0.010649 7.15479 2.83755 19.63266 0.016438 -0.052930 -0.008750 4.55616 16.92934 19.63266 -0.016438 0.052930 -0.008750 4.16918 6.97460 17.82749 0.035713 0.003708 0.036354 7.54178 12.79230 17.82749 -0.035713 -0.003708 0.036354 8.26258 12.84137 11.37821 -0.022940 0.020258 -0.005865 3.44837 6.92553 11.37821 0.022940 -0.020258 -0.005865 8.18501 5.92261 6.39705 0.013309 0.016709 0.019410 3.52594 13.84428 6.39705 -0.013309 -0.016709 0.019410 9.30468 15.94345 14.51216 0.004619 0.015833 0.028619 2.40627 3.82344 14.51216 -0.004619 -0.015833 0.028619 9.46067 6.79302 6.78105 0.004939 0.000239 0.000243 2.25028 12.97388 6.78105 -0.004939 -0.000239 0.000243 10.68956 16.67204 14.75544 -0.016770 0.020278 -0.009415 1.02139 3.09486 14.75544 0.016770 -0.020278 -0.009415 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000002 -0.309370 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7245100363 eV energy without entropy= -1371.7245100363 energy(sigma->0) = -1371.72451004 d Force = 0.1467918E-01[ 0.100E-01, 0.194E-01] d Energy = 0.1477811E-01-0.989E-04 d Force =-0.5440067E+02[-0.544E+02,-0.544E+02] d Ewald =-0.5440066E+02-0.475E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014778 1 .order -0.014679 -0.019352 -0.010006 (g-gl).g = 0.532E-01 g.g = 0.586E-01 gl.gl = 0.858E-01 g(Force) = 0.586E-01 g(Stress)= 0.000E+00 ortho = 0.288E-02 gamma = 0.61989 trial = 0.32027 opt step = 0.66314 (harmonic = 0.66314) maximal distance =0.01730998 next E = -1371.729767 (d E = -0.02004) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2737698E-02 (-0.3868228E+00) number of electron 1120.0000110 magnetization augmentation part 70.0385836 magnetization free energy = -0.134986799331E+04 energy without entropy= -0.134986799331E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.8363718E-02 (-0.9389088E-02) number of electron 1120.0000110 magnetization augmentation part 70.0320893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9889 0.9889 free energy = -0.134987635703E+04 energy without entropy= -0.134987635703E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5921439E-03 (-0.2338023E-03) number of electron 1120.0000110 magnetization augmentation part 70.0355432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5442 1.0257 2.0627 free energy = -0.134987576488E+04 energy without entropy= -0.134987576488E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1149007E-03 (-0.2000030E-03) number of electron 1120.0000110 magnetization augmentation part 70.0387322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 2.2557 0.9494 0.9494 free energy = -0.134987564998E+04 energy without entropy= -0.134987564998E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1967794E-04 (-0.4169928E-04) number of electron 1120.0000110 magnetization augmentation part 70.0387322 magnetization free energy = -0.134987563030E+04 energy without entropy= -0.134987563030E+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 -39.5223 2 -39.5223 3 -38.0786 4 -38.0786 5 -39.1840 6 -39.1840 7 -37.6163 8 -37.6163 9 -37.9650 10 -37.9650 11 -37.1362 12 -37.1362 13 -36.8921 14 -36.8921 15 -38.5161 16 -38.5161 17 -41.8916 18 -43.8395 19 -43.4921 20 -41.9258 21 -42.3016 22 -42.3016 23 -41.1212 24 -41.1212 25 -42.2059 26 -42.2059 27 -41.0928 28 -41.0928 29 -40.8816 30 -40.8816 31 -42.6388 32 -42.6388 33 -98.1453 34 -98.1453 35 -97.3962 36 -97.3962 37 -96.3814 38 -96.3814 39 -98.9462 40 -98.9462 41 -98.3726 42 -98.3726 43 -96.2234 44 -96.2234 45 -96.8556 46 -96.8556 47 -98.0837 48 -98.0837 49 -97.1622 50 -97.1622 51 -96.3058 52 -96.3058 53 -96.5351 54 -96.5351 55 -95.9034 56 -95.9034 57 -95.8852 58 -95.8852 59 -95.6649 60 -95.6649 61 -94.3131 62 -94.3131 63 -97.1680 64 -97.1680 65 -77.8714 66 -77.8714 67 -76.0233 68 -76.0233 69 -76.4148 70 -76.4148 71 -77.8131 72 -77.8131 73 -77.7933 74 -77.7933 75 -76.8372 76 -76.8372 77 -76.2540 78 -76.2540 79 -78.3701 80 -78.3701 81 -77.6333 82 -77.6333 83 -76.9137 84 -76.9137 85 -75.9824 86 -75.9824 87 -78.4770 88 -78.4770 89 -77.6310 90 -77.6310 91 -77.1388 92 -77.1388 93 -75.5945 94 -75.5945 95 -78.7563 96 -78.7563 97 -78.2704 98 -78.2704 99 -75.5887 100 -75.5887 101 -76.6449 102 -76.6449 103 -77.6169 104 -77.6169 105 -77.9628 106 -77.9628 107 -76.1356 108 -76.1356 109 -76.4567 110 -76.4567 111 -77.8009 112 -77.8009 113 -77.7389 114 -77.7389 115 -76.9946 116 -76.9946 117 -76.1356 118 -76.1356 119 -78.4961 120 -78.4961 121 -77.7530 122 -77.7530 123 -75.6340 124 -75.6340 125 -76.1880 126 -76.1880 127 -77.4091 128 -77.4091 129 -79.6472 130 -79.6472 131 -78.3840 132 -78.3840 133 -79.3921 134 -79.3921 135 -77.7637 136 -77.7637 137 -78.7638 138 -78.7638 139 -77.0383 140 -77.0383 141 -77.5561 142 -77.5561 143 -77.8476 144 -77.8476 145 -77.3711 146 -77.3711 147 -77.9330 148 -77.9330 149 -76.0378 150 -76.0378 151 -79.2201 152 -79.2201 153 -78.7146 154 -78.7146 155 -76.9168 156 -76.9168 157 -77.8213 158 -77.8213 159 -77.9699 160 -77.9699 161 -78.5935 162 -78.5935 163 -77.3374 164 -77.3374 165 -77.2043 166 -77.2043 167 -78.0108 168 -78.0108 169 -78.8321 170 -78.8321 171 -77.6353 172 -77.6353 173 -42.6810 174 -42.6810 175 -41.8062 176 -41.8062 177 -43.2884 178 -43.2884 179 -41.5445 180 -41.5445 181 -42.2323 182 -42.2323 183 -40.6684 184 -40.6684 185 -42.9849 186 -42.9849 187 -41.1251 188 -41.1251 189 -42.3756 190 -42.3756 191 -39.4323 192 -39.4323 193 -40.7701 194 -40.7701 195 -40.8524 196 -40.8524 197 -41.9407 198 -41.9407 199 -41.1866 200 -41.1866 201 -41.2459 202 -41.2459 203 -41.0952 204 -41.0952 205 -40.8829 206 -40.8829 207 -41.2048 208 -41.2048 209 -39.2813 210 -39.2813 211 -42.7939 212 -42.7939 213 -40.6473 214 -40.6473 215 -41.5169 216 -41.5169 217 -39.4558 218 -39.4558 219 -42.6815 220 -42.6815 221 -42.4072 222 -42.4072 223 -40.9936 224 -40.9936 225 -41.2169 226 -41.2169 227 -41.6813 228 -41.6813 229 -42.1411 230 -42.1411 231 -39.7635 232 -39.7635 233 -41.4899 234 -41.4899 235 -41.1088 236 -41.1088 237 -42.1751 238 -42.1751 239 -41.4672 240 -41.4672 241 -40.9055 242 -40.9055 243 -41.2799 244 -41.2799 245 -41.9657 246 -41.9657 247 -40.0881 248 -40.0881 249 -40.3824 250 -40.3824 251 -41.4083 252 -41.4083 253 -42.3273 254 -42.3273 255 -41.2166 256 -41.2166 257 -42.3404 258 -42.3404 259 -40.8821 260 -40.8821 E-fermi : -1.6147 XC(G=0): -5.0687 alpha+bet : -4.2727 Fermi energy: -1.6147148865 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2402 2.00000 2 -32.2402 2.00000 3 -31.9200 2.00000 4 -31.9200 2.00000 5 -31.2437 2.00000 6 -31.2437 2.00000 7 -30.7948 2.00000 8 -30.7948 2.00000 9 -30.7004 2.00000 10 -30.7004 2.00000 11 -30.3502 2.00000 12 -30.3502 2.00000 13 -29.8633 2.00000 14 -29.8633 2.00000 15 -29.6223 2.00000 16 -29.6223 2.00000 17 -27.4204 2.00000 18 -27.3756 2.00000 19 -26.7978 2.00000 20 -26.7540 2.00000 21 -26.5836 2.00000 22 -26.5289 2.00000 23 -26.5030 2.00000 24 -26.4347 2.00000 25 -25.8621 2.00000 26 -25.7919 2.00000 27 -25.2808 2.00000 28 -25.2071 2.00000 29 -24.7650 2.00000 30 -24.7124 2.00000 31 -24.6023 2.00000 32 -24.5584 2.00000 33 -24.2267 2.00000 34 -24.2034 2.00000 35 -24.1142 2.00000 36 -24.0780 2.00000 37 -23.9113 2.00000 38 -23.8375 2.00000 39 -23.4810 2.00000 40 -23.4158 2.00000 41 -23.4142 2.00000 42 -23.3515 2.00000 43 -23.3426 2.00000 44 -23.3357 2.00000 45 -23.2863 2.00000 46 -23.2629 2.00000 47 -23.2239 2.00000 48 -23.2137 2.00000 49 -23.1840 2.00000 50 -23.1567 2.00000 51 -23.1042 2.00000 52 -23.0902 2.00000 53 -23.0626 2.00000 54 -23.0425 2.00000 55 -22.7638 2.00000 56 -22.7443 2.00000 57 -22.7292 2.00000 58 -22.7256 2.00000 59 -22.6564 2.00000 60 -22.6430 2.00000 61 -22.6131 2.00000 62 -22.5926 2.00000 63 -22.5681 2.00000 64 -22.5069 2.00000 65 -22.4930 2.00000 66 -22.4892 2.00000 67 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-0.134246 0.025077 0.069310 8.66606 18.97583 20.37061 0.134246 -0.025077 0.069310 7.32587 9.28194 16.74321 -0.017169 -0.015520 -0.021069 4.38508 10.48496 16.74321 0.017169 0.015520 -0.021069 4.37777 10.31019 12.27112 -0.054268 0.044243 -0.003041 7.33318 9.45671 12.27112 0.054268 -0.044243 -0.003041 5.14935 15.93562 9.45813 0.021195 0.006180 0.041342 6.56160 3.83128 9.45813 -0.021195 -0.006180 0.041342 6.64334 3.68827 19.80147 0.006798 0.100569 0.044007 5.06761 16.07863 19.80147 -0.006798 -0.100569 0.044007 4.12797 6.02887 17.53224 0.010227 -0.026570 0.009915 7.58298 13.73803 17.53224 -0.010227 0.026570 0.009915 7.84150 13.71875 11.56871 0.000215 0.016099 0.017521 3.86946 6.04815 11.56871 -0.000215 -0.016099 0.017521 8.48254 6.83649 6.63987 0.003624 0.030928 0.028105 3.22841 12.93040 6.63987 -0.003624 -0.030928 0.028105 9.81813 16.75597 14.27465 -0.012081 -0.013041 0.025666 1.89282 3.01092 14.27465 0.012081 0.013041 0.025666 3.95392 18.02349 6.24325 -0.006888 -0.049959 -0.006176 7.75703 1.74340 6.24325 0.006888 0.049959 -0.006176 3.23536 8.21226 14.41498 -0.011240 -0.065545 0.050436 8.47559 11.55464 14.41498 0.011240 0.065545 0.050436 4.61691 19.40859 6.54641 0.041061 0.063536 0.008618 7.09404 0.35831 6.54641 -0.041061 -0.063536 0.008618 3.61864 9.47797 15.25706 -0.040532 -0.019954 0.001936 8.09231 10.28892 15.25706 0.040532 0.019954 0.001936 7.92395 8.33385 6.28488 0.017482 -0.089024 0.010045 3.78700 11.43305 6.28488 -0.017482 0.089024 0.010045 9.20384 18.24542 14.42456 -0.033716 0.002422 0.047151 2.50711 1.52147 14.42456 0.033716 -0.002422 0.047151 8.34027 9.72417 6.85959 -0.000495 0.036581 0.030072 3.37068 10.04273 6.85959 0.000495 -0.036581 0.030072 9.43049 19.51120 15.35210 -0.019669 -0.004545 -0.041025 2.28047 0.25570 15.35210 0.019669 0.004545 -0.041025 8.72007 14.67426 8.90189 0.025478 -0.028287 -0.001725 2.99088 5.09264 8.90189 -0.025478 0.028287 -0.001725 3.27110 4.96172 20.25952 0.028181 -0.013210 -0.006720 8.43985 14.80518 20.25952 -0.028181 0.013210 -0.006720 7.70435 4.74272 16.90033 0.019708 -0.001969 0.009379 4.00660 15.02418 16.90033 -0.019708 0.001969 0.009379 4.32785 14.77714 11.99812 0.088232 -0.045857 -0.027772 7.38310 4.98976 11.99812 -0.088232 0.045857 -0.027772 8.01548 16.02857 8.51727 -0.002961 0.001345 -0.014552 3.69548 3.73832 8.51727 0.002961 -0.001345 -0.014552 4.39924 3.94116 20.74025 0.008810 -0.013904 0.002931 7.31172 15.82574 20.74025 -0.008810 0.013904 0.002931 6.82708 5.99888 16.49925 -0.011822 0.011509 0.018953 4.88387 13.76801 16.49925 0.011822 -0.011509 0.018953 5.12876 13.52559 12.56537 -0.025429 0.092216 -0.152311 6.58220 6.24131 12.56537 0.025429 -0.092216 -0.152311 3.40697 18.30922 12.49629 -0.007071 -0.076453 0.029991 8.30398 1.45767 12.49629 0.007071 0.076453 0.029991 8.82345 1.14983 16.89688 0.009444 -0.061045 0.039365 2.88750 18.61707 16.89688 -0.009444 0.061045 0.039365 2.31721 8.24857 20.44170 0.065582 0.059734 0.000089 9.39375 11.51833 20.44170 -0.065582 -0.059734 0.000089 10.04022 10.75102 8.87317 0.012441 -0.045646 0.060502 1.67073 9.01587 8.87317 -0.012441 0.045646 0.060502 4.13590 19.56258 13.18128 -0.070043 0.022403 -0.058966 7.57505 0.20432 13.18128 0.070043 -0.022403 -0.058966 7.34700 1.38855 16.45882 0.077172 -0.003113 0.040095 4.36395 18.37834 16.45882 -0.077172 0.003113 0.040095 3.61992 8.98354 20.86888 -0.007433 -0.012679 -0.037643 8.09103 10.78335 20.86888 0.007433 0.012679 -0.037643 8.76843 11.36784 8.31413 0.047548 -0.026552 -0.011091 2.94252 8.39906 8.31413 -0.047548 0.026552 -0.011091 7.49820 18.90274 9.05221 0.041638 0.035126 -0.000397 4.21275 0.86416 9.05221 -0.041638 -0.035126 -0.000397 3.71118 1.49478 20.32988 0.058317 0.068101 -0.010969 7.99977 18.27212 20.32988 -0.058317 -0.068101 -0.010969 6.45343 8.95115 17.06947 0.032762 0.011972 0.006101 5.25752 10.81575 17.06947 -0.032762 -0.011972 0.006101 4.87627 11.07321 12.62675 -0.050152 -0.020272 0.003979 6.83468 8.69369 12.62675 0.050152 0.020272 0.003979 8.77515 18.54903 8.27004 -0.067258 0.049929 -0.009363 2.93581 1.21787 8.27004 0.067258 -0.049929 -0.009363 2.20439 1.16690 20.79123 0.073469 -0.044548 -0.059900 9.50656 18.60000 20.79123 -0.073469 0.044548 -0.059900 7.77817 8.49941 16.36702 -0.014270 0.017128 -0.002952 3.93278 11.26749 16.36702 0.014270 -0.017128 -0.002952 3.93127 9.89900 13.06397 -0.029315 0.016418 0.020191 7.77968 9.86790 13.06397 0.029315 -0.016418 0.020191 4.90214 15.98064 8.50645 -0.031624 0.025797 -0.038344 6.80881 3.78625 8.50645 0.031624 -0.025797 -0.038344 7.08372 4.09835 20.56345 0.008442 -0.023876 -0.053997 4.62723 15.66855 20.56345 -0.008442 0.023876 -0.053997 3.88694 6.04072 16.58097 -0.000799 -0.019325 -0.021148 7.82401 13.72617 16.58097 0.000799 0.019325 -0.021148 7.92842 13.82685 12.55818 -0.004593 -0.000827 0.002928 3.78253 5.94005 12.55818 0.004593 0.000827 0.002928 5.00287 16.83483 9.82721 0.012372 0.053436 0.000719 6.70808 2.93207 9.82721 -0.012372 -0.053436 0.000719 7.15335 2.83656 19.63281 0.025517 -0.067821 -0.014219 4.55761 16.93034 19.63281 -0.025517 0.067821 -0.014219 4.17630 6.97501 17.82775 0.032774 0.040343 0.041756 7.53465 12.79188 17.82775 -0.032774 -0.040343 0.041756 8.26286 12.84326 11.37839 -0.008181 -0.016013 -0.010901 3.44809 6.92363 11.37839 0.008181 0.016013 -0.010901 8.18654 5.92192 6.39899 0.006311 -0.003805 0.013799 3.52441 13.84498 6.39899 -0.006311 0.003805 0.013799 9.30411 15.94323 14.51220 -0.000451 0.004562 0.029723 2.40684 3.82367 14.51220 0.000451 -0.004562 0.029723 9.46083 6.79390 6.78175 0.025070 -0.003486 0.003783 2.25012 12.97299 6.78175 -0.025070 0.003486 0.003783 10.68886 16.67188 14.75538 -0.024199 0.020426 -0.015880 1.02209 3.09502 14.75538 0.024199 -0.020426 -0.015880 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000002 -0.349391 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7297432240 eV energy without entropy= -1371.7297432240 energy(sigma->0) = -1371.72974322 d Force = 0.5346949E-02[-0.179E-04, 0.107E-01] d Energy = 0.5233188E-02 0.114E-03 d Force =-0.5822412E+02[-0.582E+02,-0.582E+02] d Ewald =-0.5822410E+02-0.149E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6359937E-02 (-0.2495751E+00) number of electron 1120.0000115 magnetization augmentation part 70.0411781 magnetization free energy = -0.134988200992E+04 energy without entropy= -0.134988200992E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5233578E-02 (-0.5815639E-02) number of electron 1120.0000115 magnetization augmentation part 70.0390589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9611 0.9611 free energy = -0.134988724350E+04 energy without entropy= -0.134988724350E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2395136E-03 (-0.1310478E-03) number of electron 1120.0000115 magnetization augmentation part 70.0402507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 1.0795 1.7019 free energy = -0.134988700398E+04 energy without entropy= -0.134988700398E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5425299E-04 (-0.8854998E-04) number of electron 1120.0000115 magnetization augmentation part 70.0402507 magnetization free energy = -0.134988694973E+04 energy without entropy= -0.134988694973E+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 -39.5187 2 -39.5187 3 -38.0784 4 -38.0784 5 -39.1838 6 -39.1838 7 -37.6173 8 -37.6173 9 -37.9633 10 -37.9633 11 -37.1399 12 -37.1399 13 -36.8973 14 -36.8973 15 -38.5155 16 -38.5155 17 -41.8832 18 -43.8338 19 -43.4875 20 -41.9222 21 -42.3038 22 -42.3038 23 -41.1217 24 -41.1217 25 -42.2063 26 -42.2063 27 -41.0916 28 -41.0916 29 -40.8853 30 -40.8853 31 -42.6360 32 -42.6360 33 -98.1456 34 -98.1456 35 -97.3935 36 -97.3935 37 -96.3859 38 -96.3859 39 -98.9424 40 -98.9424 41 -98.3671 42 -98.3671 43 -96.2281 44 -96.2281 45 -96.8546 46 -96.8546 47 -98.0837 48 -98.0837 49 -97.1611 50 -97.1611 51 -96.3045 52 -96.3045 53 -96.5319 54 -96.5319 55 -95.9035 56 -95.9035 57 -95.8845 58 -95.8845 59 -95.6638 60 -95.6638 61 -94.3199 62 -94.3199 63 -97.1680 64 -97.1680 65 -77.8646 66 -77.8646 67 -76.0249 68 -76.0249 69 -76.4124 70 -76.4124 71 -77.8095 72 -77.8095 73 -77.7928 74 -77.7928 75 -76.8414 76 -76.8414 77 -76.2626 78 -76.2626 79 -78.3686 80 -78.3686 81 -77.6320 82 -77.6320 83 -76.9102 84 -76.9102 85 -75.9981 86 -75.9981 87 -78.4694 88 -78.4694 89 -77.6281 90 -77.6281 91 -77.1326 92 -77.1326 93 -75.5917 94 -75.5917 95 -78.7510 96 -78.7510 97 -78.2521 98 -78.2521 99 -75.5931 100 -75.5931 101 -76.6362 102 -76.6362 103 -77.6187 104 -77.6187 105 -77.9645 106 -77.9645 107 -76.1362 108 -76.1362 109 -76.4545 110 -76.4545 111 -77.8016 112 -77.8016 113 -77.7432 114 -77.7432 115 -76.9876 116 -76.9876 117 -76.1360 118 -76.1360 119 -78.4952 120 -78.4952 121 -77.7545 122 -77.7545 123 -75.6430 124 -75.6430 125 -76.1963 126 -76.1963 127 -77.4096 128 -77.4096 129 -79.6391 130 -79.6391 131 -78.3798 132 -78.3798 133 -79.3878 134 -79.3878 135 -77.7570 136 -77.7570 137 -78.7640 138 -78.7640 139 -77.0390 140 -77.0390 141 -77.5559 142 -77.5559 143 -77.8529 144 -77.8529 145 -77.3729 146 -77.3729 147 -77.9329 148 -77.9329 149 -76.0455 150 -76.0455 151 -79.2094 152 -79.2094 153 -78.7099 154 -78.7099 155 -76.9190 156 -76.9190 157 -77.8226 158 -77.8226 159 -77.9709 160 -77.9709 161 -78.5928 162 -78.5928 163 -77.3388 164 -77.3388 165 -77.2044 166 -77.2044 167 -78.0123 168 -78.0123 169 -78.8363 170 -78.8363 171 -77.6336 172 -77.6336 173 -42.6654 174 -42.6654 175 -41.7978 176 -41.7978 177 -43.2766 178 -43.2766 179 -41.5446 180 -41.5446 181 -42.2237 182 -42.2237 183 -40.6666 184 -40.6666 185 -42.9735 186 -42.9735 187 -41.1211 188 -41.1211 189 -42.3762 190 -42.3762 191 -39.4323 192 -39.4323 193 -40.7673 194 -40.7673 195 -40.8668 196 -40.8668 197 -41.9417 198 -41.9417 199 -41.1816 200 -41.1816 201 -41.2451 202 -41.2451 203 -41.1114 204 -41.1114 205 -40.8842 206 -40.8842 207 -41.2077 208 -41.2077 209 -39.2924 210 -39.2924 211 -42.7838 212 -42.7838 213 -40.6599 214 -40.6599 215 -41.5191 216 -41.5191 217 -39.4688 218 -39.4688 219 -42.6676 220 -42.6676 221 -42.4088 222 -42.4088 223 -40.9911 224 -40.9911 225 -41.2157 226 -41.2157 227 -41.6827 228 -41.6827 229 -42.1383 230 -42.1383 231 -39.7775 232 -39.7775 233 -41.4876 234 -41.4876 235 -41.1145 236 -41.1145 237 -42.1740 238 -42.1740 239 -41.4748 240 -41.4748 241 -40.9077 242 -40.9077 243 -41.2867 244 -41.2867 245 -41.9699 246 -41.9699 247 -40.0795 248 -40.0795 249 -40.3808 250 -40.3808 251 -41.4135 252 -41.4135 253 -42.3331 254 -42.3331 255 -41.2213 256 -41.2213 257 -42.3467 258 -42.3467 259 -40.8819 260 -40.8819 E-fermi : -1.6305 XC(G=0): -5.0710 alpha+bet : -4.2727 Fermi energy: -1.6304677660 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2366 2.00000 2 -32.2366 2.00000 3 -31.9197 2.00000 4 -31.9196 2.00000 5 -31.2431 2.00000 6 -31.2431 2.00000 7 -30.7945 2.00000 8 -30.7945 2.00000 9 -30.6987 2.00000 10 -30.6987 2.00000 11 -30.3511 2.00000 12 -30.3511 2.00000 13 -29.8670 2.00000 14 -29.8670 2.00000 15 -29.6275 2.00000 16 -29.6275 2.00000 17 -27.4185 2.00000 18 -27.3739 2.00000 19 -26.7932 2.00000 20 -26.7497 2.00000 21 -26.5838 2.00000 22 -26.5293 2.00000 23 -26.5051 2.00000 24 -26.4367 2.00000 25 -25.8607 2.00000 26 -25.7901 2.00000 27 -25.2813 2.00000 28 -25.2081 2.00000 29 -24.7777 2.00000 30 -24.7249 2.00000 31 -24.6029 2.00000 32 -24.5591 2.00000 33 -24.2135 2.00000 34 -24.1902 2.00000 35 -24.1048 2.00000 36 -24.0685 2.00000 37 -23.9016 2.00000 38 -23.8266 2.00000 39 -23.4798 2.00000 40 -23.4163 2.00000 41 -23.4148 2.00000 42 -23.3502 2.00000 43 -23.3468 2.00000 44 -23.3397 2.00000 45 -23.2866 2.00000 46 -23.2637 2.00000 47 -23.2247 2.00000 48 -23.2126 2.00000 49 -23.1780 2.00000 50 -23.1517 2.00000 51 -23.1003 2.00000 52 -23.0891 2.00000 53 -23.0607 2.00000 54 -23.0404 2.00000 55 -22.7626 2.00000 56 -22.7429 2.00000 57 -22.7340 2.00000 58 -22.7305 2.00000 59 -22.6478 2.00000 60 -22.6366 2.00000 61 -22.6161 2.00000 62 -22.5973 2.00000 63 -22.5714 2.00000 64 -22.5119 2.00000 65 -22.4928 2.00000 66 -22.4796 2.00000 67 -22.4780 2.00000 68 -22.4768 2.00000 69 -22.4697 2.00000 70 -22.4288 2.00000 71 -22.4218 2.00000 72 -22.3946 2.00000 73 -22.3927 2.00000 74 -22.3629 2.00000 75 -22.3608 2.00000 76 -22.3306 2.00000 77 -22.3065 2.00000 78 -22.2751 2.00000 79 -22.2731 2.00000 80 -22.2626 2.00000 81 -22.2285 2.00000 82 -22.2230 2.00000 83 -22.2000 2.00000 84 -22.1994 2.00000 85 -22.1748 2.00000 86 -22.1472 2.00000 87 -22.1221 2.00000 88 -22.1083 2.00000 89 -22.0003 2.00000 90 -21.9990 2.00000 91 -21.8855 2.00000 92 -21.8723 2.00000 93 -21.8713 2.00000 94 -21.8481 2.00000 95 -21.6966 2.00000 96 -21.6684 2.00000 97 -21.6155 2.00000 98 -21.6074 2.00000 99 -21.5860 2.00000 100 -21.5838 2.00000 101 -21.5420 2.00000 102 -21.5370 2.00000 103 -21.5282 2.00000 104 -21.4856 2.00000 105 -21.1336 2.00000 106 -21.1258 2.00000 107 -21.0627 2.00000 108 -21.0413 2.00000 109 -20.9487 2.00000 110 -20.8919 2.00000 111 -20.8363 2.00000 112 -20.8026 2.00000 113 -20.6093 2.00000 114 -20.5732 2.00000 115 -20.5096 2.00000 116 -20.5018 2.00000 117 -20.4841 2.00000 118 -20.4787 2.00000 119 -20.4584 2.00000 120 -20.4538 2.00000 121 -20.3834 2.00000 122 -20.3442 2.00000 123 -20.3386 2.00000 124 -20.3167 2.00000 125 -16.8305 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15.93745 9.45864 0.012929 -0.035558 0.031204 6.56037 3.82945 9.45864 -0.012929 0.035558 0.031204 6.64345 3.68858 19.80225 0.019110 0.054073 0.010957 5.06750 16.07832 19.80225 -0.019110 -0.054073 0.010957 4.13137 6.02960 17.53255 -0.009152 -0.031961 0.012826 7.57958 13.73729 17.53255 0.009152 0.031961 0.012826 7.84168 13.71931 11.56992 -0.019204 0.030886 -0.015371 3.86927 6.04759 11.56992 0.019204 -0.030886 -0.015371 8.48290 6.83596 6.64188 -0.012646 0.032901 0.026536 3.22806 12.93094 6.64188 0.012646 -0.032901 0.026536 9.81797 16.75461 14.27327 -0.008063 -0.001474 0.024503 1.89298 3.01229 14.27327 0.008063 0.001474 0.024503 3.95344 18.02404 6.24379 -0.006506 -0.019635 -0.008217 7.75751 1.74285 6.24379 0.006506 0.019635 -0.008217 3.23691 8.20988 14.41941 -0.017358 -0.058358 0.045395 8.47404 11.55702 14.41941 0.017358 0.058358 0.045395 4.61663 19.41066 6.54630 0.022668 0.050830 -0.000622 7.09433 0.35623 6.54630 -0.022668 -0.050830 -0.000622 3.61881 9.47906 15.25601 -0.038299 -0.016333 0.009690 8.09214 10.28784 15.25601 0.038299 0.016333 0.009690 7.92365 8.33364 6.28567 0.012179 -0.058734 0.011319 3.78730 11.43325 6.28567 -0.012179 0.058734 0.011319 9.20218 18.24423 14.42489 -0.028138 -0.001345 0.043213 2.50877 1.52266 14.42489 0.028138 0.001345 0.043213 8.34086 9.72464 6.86117 -0.017331 0.025587 0.015634 3.37009 10.04226 6.86117 0.017331 -0.025587 0.015634 9.42737 19.50896 15.35404 -0.013472 -0.002716 -0.041103 2.28359 0.25794 15.35404 0.013472 0.002716 -0.041103 8.71985 14.67349 8.90158 0.029516 -0.030851 -0.006888 2.99110 5.09341 8.90158 -0.029516 0.030851 -0.006888 3.27201 4.96253 20.26052 0.029724 -0.017797 -0.011908 8.43894 14.80436 20.26052 -0.029724 0.017797 -0.011908 7.70597 4.74329 16.90105 0.012362 0.002746 0.009350 4.00498 15.02361 16.90105 -0.012362 -0.002746 0.009350 4.32810 14.77822 11.99811 0.065904 -0.021607 -0.019472 7.38286 4.98868 11.99811 -0.065904 0.021607 -0.019472 8.01652 16.02881 8.51738 -0.002287 0.002163 -0.019240 3.69443 3.73808 8.51738 0.002287 -0.002163 -0.019240 4.40011 3.94134 20.74091 -0.001570 -0.006553 -0.020086 7.31084 15.82556 20.74091 0.001570 0.006553 -0.020086 6.82808 5.99937 16.49954 -0.010412 0.003774 0.025699 4.88287 13.76753 16.49954 0.010412 -0.003774 0.025699 5.12725 13.52652 12.56383 -0.016550 0.068990 -0.116783 6.58370 6.24038 12.56383 0.016550 -0.068990 -0.116783 3.40640 18.30760 12.49392 -0.009225 -0.087102 0.035780 8.30455 1.45929 12.49392 0.009225 0.087102 0.035780 8.82575 1.14455 16.89945 0.019118 -0.061762 0.040301 2.88520 18.62235 16.89945 -0.019118 0.061762 0.040301 2.31789 8.24763 20.44073 0.050618 0.051066 -0.008627 9.39306 11.51927 20.44073 -0.050618 -0.051066 -0.008627 10.04199 10.74762 8.87867 0.007409 -0.044253 0.056562 1.66896 9.01928 8.87867 -0.007409 0.044253 0.056562 4.13649 19.55927 13.17945 -0.061052 0.033146 -0.033392 7.57446 0.20763 13.17945 0.061052 -0.033146 -0.033392 7.35261 1.39135 16.46008 0.069430 -0.004280 0.035172 4.35834 18.37554 16.46008 -0.069430 0.004280 0.035172 3.61832 8.98310 20.86647 0.020531 -0.007652 -0.025492 8.09263 10.78380 20.86647 -0.020531 0.007652 -0.025492 8.77591 11.37090 8.31407 0.045076 -0.023578 -0.011568 2.93504 8.39600 8.31407 -0.045076 0.023578 -0.011568 7.49730 18.90219 9.05484 0.020310 0.023665 0.001546 4.21366 0.86471 9.05484 -0.020310 -0.023665 0.001546 3.71028 1.49779 20.32868 0.040760 0.055593 -0.008604 8.00067 18.26911 20.32868 -0.040760 -0.055593 -0.008604 6.45309 8.95111 17.07085 0.036051 0.019474 0.000404 5.25786 10.81579 17.07085 -0.036051 -0.019474 0.000404 4.87045 11.07196 12.63223 -0.032943 0.003583 0.003152 6.84050 8.69494 12.63223 0.032943 -0.003583 0.003152 8.77140 18.54681 8.26884 -0.057408 0.030377 -0.021660 2.93955 1.22008 8.26884 0.057408 -0.030377 -0.021660 2.20403 1.16734 20.79021 0.043218 -0.022350 -0.039724 9.50693 18.59955 20.79021 -0.043218 0.022350 -0.039724 7.77565 8.49758 16.36690 -0.011595 0.028320 -0.001911 3.93530 11.26931 16.36690 0.011595 -0.028320 -0.001911 3.92849 9.89582 13.06326 -0.038505 0.000945 0.032012 7.78246 9.87108 13.06326 0.038505 -0.000945 0.032012 4.90273 15.98155 8.50710 -0.032304 0.028925 -0.037968 6.80823 3.78535 8.50710 0.032304 -0.028925 -0.037968 7.08718 4.09834 20.56185 0.018584 -0.012744 -0.035100 4.62377 15.66856 20.56185 -0.018584 0.012744 -0.035100 3.88784 6.04126 16.58198 -0.000358 -0.016806 -0.022619 7.82311 13.72564 16.58198 0.000358 0.016806 -0.022619 7.92809 13.82691 12.55876 -0.001464 -0.000528 0.028219 3.78286 5.93998 12.55876 0.001464 0.000528 0.028219 5.00571 16.83649 9.82741 0.009654 0.074826 0.007025 6.70525 2.93040 9.82741 -0.009654 -0.074826 0.007025 7.15247 2.83511 19.63278 0.007852 -0.036556 -0.009706 4.55848 16.93179 19.63278 -0.007852 0.036556 -0.009706 4.18221 6.97574 17.82837 0.028860 0.040052 0.035734 7.52874 12.79116 17.82837 -0.028860 -0.040052 0.035734 8.26300 12.84459 11.37842 -0.001668 -0.031448 -0.012018 3.44795 6.92231 11.37842 0.001668 0.031448 -0.012018 8.18781 5.92134 6.40065 0.002056 -0.007569 0.010696 3.52314 13.84556 6.40065 -0.002056 0.007569 0.010696 9.30366 15.94310 14.51253 -0.006521 -0.009175 0.032180 2.40729 3.82380 14.51253 0.006521 0.009175 0.032180 9.46120 6.79456 6.78233 0.034294 -0.003349 0.004965 2.24976 12.97233 6.78233 -0.034294 0.003349 0.004965 10.68807 16.67196 14.75517 -0.020454 0.019100 -0.015932 1.02288 3.09494 14.75517 0.020454 -0.019100 -0.015932 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000002 -0.173508 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7429027739 eV energy without entropy= -1371.7429027739 energy(sigma->0) = -1371.74290277 d Force = 0.1271373E-01[ 0.103E-01, 0.151E-01] d Energy = 0.1315955E-01-0.446E-03 d Force =-0.4032240E+02[-0.403E+02,-0.403E+02] d Ewald =-0.4032241E+02 0.103E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013160 1 .order -0.012714 -0.015139 -0.010288 (g-gl).g = 0.765E-01 g.g = 0.737E-01 gl.gl = 0.586E-01 g(Force) = 0.737E-01 g(Stress)= 0.000E+00 ortho =-0.523E-04 gamma = 1.30511 trial = 0.20572 opt step = 0.41284 (harmonic = 0.64205) maximal distance =0.01501145 next E = -1371.748537 (d E = -0.01879) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2376626E-02 (-0.2538526E+00) number of electron 1120.0000117 magnetization augmentation part 70.0450917 magnetization free energy = -0.134988938061E+04 energy without entropy= -0.134988938061E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5245462E-02 (-0.5923750E-02) number of electron 1120.0000117 magnetization augmentation part 70.0430784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9704 0.9704 free energy = -0.134989462607E+04 energy without entropy= -0.134989462607E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2532095E-03 (-0.1424339E-03) number of electron 1120.0000117 magnetization augmentation part 70.0442869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 1.0772 1.6877 free energy = -0.134989437286E+04 energy without entropy= -0.134989437286E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.5328731E-04 (-0.9576374E-04) number of electron 1120.0000117 magnetization augmentation part 70.0442869 magnetization free energy = -0.134989431957E+04 energy without entropy= -0.134989431957E+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 -39.5155 2 -39.5155 3 -38.0788 4 -38.0788 5 -39.1840 6 -39.1840 7 -37.6189 8 -37.6189 9 -37.9625 10 -37.9625 11 -37.1444 12 -37.1444 13 -36.9032 14 -36.9032 15 -38.5164 16 -38.5164 17 -41.8746 18 -43.8276 19 -43.4817 20 -41.9186 21 -42.3082 22 -42.3082 23 -41.1211 24 -41.1211 25 -42.2069 26 -42.2069 27 -41.0905 28 -41.0905 29 -40.8896 30 -40.8896 31 -42.6341 32 -42.6341 33 -98.1458 34 -98.1458 35 -97.3899 36 -97.3899 37 -96.3895 38 -96.3895 39 -98.9390 40 -98.9390 41 -98.3615 42 -98.3615 43 -96.2334 44 -96.2334 45 -96.8532 46 -96.8532 47 -98.0841 48 -98.0841 49 -97.1605 50 -97.1605 51 -96.3035 52 -96.3035 53 -96.5290 54 -96.5290 55 -95.9049 56 -95.9049 57 -95.8843 58 -95.8843 59 -95.6632 60 -95.6632 61 -94.3267 62 -94.3267 63 -97.1688 64 -97.1688 65 -77.8601 66 -77.8601 67 -76.0249 68 -76.0249 69 -76.4065 70 -76.4065 71 -77.8077 72 -77.8077 73 -77.7943 74 -77.7943 75 -76.8452 76 -76.8452 77 -76.2738 78 -76.2738 79 -78.3670 80 -78.3670 81 -77.6313 82 -77.6313 83 -76.9078 84 -76.9078 85 -76.0156 86 -76.0156 87 -78.4616 88 -78.4616 89 -77.6253 90 -77.6253 91 -77.1251 92 -77.1251 93 -75.5848 94 -75.5848 95 -78.7469 96 -78.7469 97 -78.2306 98 -78.2306 99 -75.5976 100 -75.5976 101 -76.6301 102 -76.6301 103 -77.6211 104 -77.6211 105 -77.9669 106 -77.9669 107 -76.1390 108 -76.1390 109 -76.4533 110 -76.4533 111 -77.8030 112 -77.8030 113 -77.7470 114 -77.7470 115 -76.9794 116 -76.9794 117 -76.1350 118 -76.1350 119 -78.4954 120 -78.4954 121 -77.7557 122 -77.7557 123 -75.6539 124 -75.6539 125 -76.2042 126 -76.2042 127 -77.4101 128 -77.4101 129 -79.6309 130 -79.6309 131 -78.3751 132 -78.3751 133 -79.3831 134 -79.3831 135 -77.7494 136 -77.7494 137 -78.7650 138 -78.7650 139 -77.0396 140 -77.0396 141 -77.5562 142 -77.5562 143 -77.8593 144 -77.8593 145 -77.3748 146 -77.3748 147 -77.9343 148 -77.9343 149 -76.0554 150 -76.0554 151 -79.1972 152 -79.1972 153 -78.7027 154 -78.7027 155 -76.9203 156 -76.9203 157 -77.8234 158 -77.8234 159 -77.9723 160 -77.9723 161 -78.5928 162 -78.5928 163 -77.3394 164 -77.3394 165 -77.2049 166 -77.2049 167 -78.0149 168 -78.0149 169 -78.8417 170 -78.8417 171 -77.6326 172 -77.6326 173 -42.6495 174 -42.6495 175 -41.7885 176 -41.7885 177 -43.2639 178 -43.2639 179 -41.5446 180 -41.5446 181 -42.2151 182 -42.2151 183 -40.6647 184 -40.6647 185 -42.9615 186 -42.9615 187 -41.1168 188 -41.1168 189 -42.3777 190 -42.3777 191 -39.4315 192 -39.4315 193 -40.7643 194 -40.7643 195 -40.8825 196 -40.8825 197 -41.9438 198 -41.9438 199 -41.1755 200 -41.1755 201 -41.2444 202 -41.2444 203 -41.1299 204 -41.1299 205 -40.8853 206 -40.8853 207 -41.2108 208 -41.2108 209 -39.3039 210 -39.3039 211 -42.7724 212 -42.7724 213 -40.6726 214 -40.6726 215 -41.5213 216 -41.5213 217 -39.4822 218 -39.4822 219 -42.6530 220 -42.6530 221 -42.4093 222 -42.4093 223 -40.9881 224 -40.9881 225 -41.2146 226 -41.2146 227 -41.6850 228 -41.6850 229 -42.1346 230 -42.1346 231 -39.7920 232 -39.7920 233 -41.4856 234 -41.4856 235 -41.1203 236 -41.1203 237 -42.1741 238 -42.1741 239 -41.4813 240 -41.4813 241 -40.9101 242 -40.9101 243 -41.2952 244 -41.2952 245 -41.9751 246 -41.9751 247 -40.0700 248 -40.0700 249 -40.3790 250 -40.3790 251 -41.4206 252 -41.4206 253 -42.3399 254 -42.3399 255 -41.2261 256 -41.2261 257 -42.3541 258 -42.3541 259 -40.8821 260 -40.8821 E-fermi : -1.6289 XC(G=0): -5.0721 alpha+bet : -4.2727 Fermi energy: -1.6289267588 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2335 2.00000 2 -32.2335 2.00000 3 -31.9196 2.00000 4 -31.9196 2.00000 5 -31.2440 2.00000 6 -31.2440 2.00000 7 -30.7948 2.00000 8 -30.7948 2.00000 9 -30.6980 2.00000 10 -30.6980 2.00000 11 -30.3527 2.00000 12 -30.3527 2.00000 13 -29.8712 2.00000 14 -29.8712 2.00000 15 -29.6334 2.00000 16 -29.6334 2.00000 17 -27.4171 2.00000 18 -27.3727 2.00000 19 -26.7885 2.00000 20 -26.7451 2.00000 21 -26.5845 2.00000 22 -26.5301 2.00000 23 -26.5082 2.00000 24 -26.4395 2.00000 25 -25.8588 2.00000 26 -25.7879 2.00000 27 -25.2818 2.00000 28 -25.2091 2.00000 29 -24.7902 2.00000 30 -24.7372 2.00000 31 -24.6040 2.00000 32 -24.5602 2.00000 33 -24.1999 2.00000 34 -24.1766 2.00000 35 -24.0949 2.00000 36 -24.0586 2.00000 37 -23.8910 2.00000 38 -23.8147 2.00000 39 -23.4771 2.00000 40 -23.4176 2.00000 41 -23.4163 2.00000 42 -23.3518 2.00000 43 -23.3475 2.00000 44 -23.3442 2.00000 45 -23.2878 2.00000 46 -23.2653 2.00000 47 -23.2264 2.00000 48 -23.2132 2.00000 49 -23.1714 2.00000 50 -23.1477 2.00000 51 -23.0960 2.00000 52 -23.0885 2.00000 53 -23.0583 2.00000 54 -23.0378 2.00000 55 -22.7618 2.00000 56 -22.7419 2.00000 57 -22.7400 2.00000 58 -22.7368 2.00000 59 -22.6451 2.00000 60 -22.6331 2.00000 61 -22.6146 2.00000 62 -22.6010 2.00000 63 -22.5750 2.00000 64 -22.5173 2.00000 65 -22.4930 2.00000 66 -22.4802 2.00000 67 -22.4737 2.00000 68 -22.4658 2.00000 69 -22.4583 2.00000 70 -22.4414 2.00000 71 -22.4345 2.00000 72 -22.3937 2.00000 73 -22.3923 2.00000 74 -22.3634 2.00000 75 -22.3603 2.00000 76 -22.3296 2.00000 77 -22.3122 2.00000 78 -22.2763 2.00000 79 -22.2746 2.00000 80 -22.2660 2.00000 81 -22.2335 2.00000 82 -22.2259 2.00000 83 -22.1982 2.00000 84 -22.1976 2.00000 85 -22.1762 2.00000 86 -22.1471 2.00000 87 -22.1236 2.00000 88 -22.1089 2.00000 89 -21.9995 2.00000 90 -21.9982 2.00000 91 -21.8892 2.00000 92 -21.8725 2.00000 93 -21.8716 2.00000 94 -21.8521 2.00000 95 -21.6947 2.00000 96 -21.6690 2.00000 97 -21.6148 2.00000 98 -21.6044 2.00000 99 -21.5887 2.00000 100 -21.5839 2.00000 101 -21.5427 2.00000 102 -21.5389 2.00000 103 -21.5225 2.00000 104 -21.4785 2.00000 105 -21.1302 2.00000 106 -21.1210 2.00000 107 -21.0604 2.00000 108 -21.0363 2.00000 109 -20.9559 2.00000 110 -20.9006 2.00000 111 -20.8482 2.00000 112 -20.8107 2.00000 113 -20.6194 2.00000 114 -20.5810 2.00000 115 -20.5222 2.00000 116 -20.5212 2.00000 117 -20.4893 2.00000 118 -20.4833 2.00000 119 -20.4581 2.00000 120 -20.4560 2.00000 121 -20.3899 2.00000 122 -20.3482 2.00000 123 -20.3459 2.00000 124 -20.3160 2.00000 125 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-0.032297 -0.026440 5.15182 15.93929 9.45915 0.016417 -0.066236 0.017359 6.55913 3.82761 9.45915 -0.016417 0.066236 0.017359 6.64357 3.68889 19.80305 0.028275 0.005108 -0.008807 5.06739 16.07801 19.80305 -0.028275 -0.005108 -0.008807 4.13480 6.03035 17.53286 -0.012585 -0.028443 0.009945 7.57615 13.73655 17.53286 0.012585 0.028443 0.009945 7.84187 13.71988 11.57113 -0.036101 0.051425 -0.046021 3.86909 6.04702 11.57113 0.036101 -0.051425 -0.046021 8.48325 6.83542 6.64391 -0.016032 0.036484 0.030730 3.22770 12.93148 6.64391 0.016032 -0.036484 0.030730 9.81780 16.75324 14.27188 -0.003743 0.011813 0.028206 1.89315 3.01366 14.27188 0.003743 -0.011813 0.028206 3.95295 18.02459 6.24434 -0.006038 0.011737 -0.010026 7.75800 1.74230 6.24434 0.006038 -0.011737 -0.010026 3.23848 8.20749 14.42386 -0.024070 -0.050872 0.041204 8.47248 11.55941 14.42386 0.024070 0.050872 0.041204 4.61634 19.41275 6.54618 0.004602 0.038236 -0.009602 7.09461 0.35414 6.54618 -0.004602 -0.038236 -0.009602 3.61898 9.48015 15.25495 -0.036330 -0.013226 0.018060 8.09197 10.28675 15.25495 0.036330 0.013226 0.018060 7.92335 8.33344 6.28647 0.006653 -0.027544 0.013385 3.78760 11.43346 6.28647 -0.006653 0.027544 0.013385 9.20052 18.24303 14.42523 -0.022656 -0.004267 0.040038 2.51043 1.52386 14.42523 0.022656 0.004267 0.040038 8.34146 9.72511 6.86276 -0.034712 0.014396 0.001104 3.36949 10.04179 6.86276 0.034712 -0.014396 0.001104 9.42422 19.50671 15.35600 -0.007696 -0.001359 -0.040630 2.28673 0.26019 15.35600 0.007696 0.001359 -0.040630 8.71963 14.67272 8.90127 0.033520 -0.033512 -0.011790 2.99132 5.09418 8.90127 -0.033520 0.033512 -0.011790 3.27293 4.96335 20.26152 0.031727 -0.022760 -0.016665 8.43802 14.80354 20.26152 -0.031727 0.022760 -0.016665 7.70760 4.74386 16.90177 0.004448 0.008074 0.010146 4.00336 15.02303 16.90177 -0.004448 -0.008074 0.010146 4.32834 14.77931 11.99810 0.043219 0.002849 -0.010343 7.38261 4.98758 11.99810 -0.043219 -0.002849 -0.010343 8.01757 16.02906 8.51749 -0.001539 0.003140 -0.023770 3.69338 3.73784 8.51749 0.001539 -0.003140 -0.023770 4.40099 3.94153 20.74158 -0.012009 0.001023 -0.042934 7.30996 15.82537 20.74158 0.012009 -0.001023 -0.042934 6.82909 5.99986 16.49983 -0.008768 -0.004393 0.033615 4.88187 13.76704 16.49983 0.008768 0.004393 0.033615 5.12573 13.52745 12.56229 -0.008277 0.046108 -0.080547 6.58522 6.23944 12.56229 0.008277 -0.046108 -0.080547 3.40583 18.30597 12.49153 -0.011708 -0.097457 0.042210 8.30512 1.46093 12.49153 0.011708 0.097457 0.042210 8.82807 1.13922 16.90203 0.028022 -0.063618 0.041526 2.88288 18.62767 16.90203 -0.028022 0.063618 0.041526 2.31858 8.24669 20.43974 0.036576 0.043815 -0.017547 9.39238 11.52021 20.43974 -0.036576 -0.043815 -0.017547 10.04377 10.74420 8.88420 0.001955 -0.042524 0.052828 1.66718 9.02270 8.88420 -0.001955 0.042524 0.052828 4.13708 19.55594 13.17760 -0.051945 0.043338 -0.007329 7.57387 0.21096 13.17760 0.051945 -0.043338 -0.007329 7.35825 1.39417 16.46135 0.062469 -0.006261 0.031229 4.35270 18.37272 16.46135 -0.062469 0.006261 0.031229 3.61672 8.98265 20.86404 0.049210 -0.003165 -0.013208 8.09424 10.78425 20.86404 -0.049210 0.003165 -0.013208 8.78344 11.37398 8.31401 0.043127 -0.020829 -0.011309 2.92751 8.39291 8.31401 -0.043127 0.020829 -0.011309 7.49639 18.90164 9.05750 -0.001365 0.011873 0.003938 4.21456 0.86526 9.05750 0.001365 -0.011873 0.003938 3.70937 1.50082 20.32748 0.022388 0.043452 -0.005697 8.00158 18.26608 20.32748 -0.022388 -0.043452 -0.005697 6.45275 8.95107 17.07225 0.039654 0.027188 -0.005549 5.25820 10.81583 17.07225 -0.039654 -0.027188 -0.005549 4.86458 11.07070 12.63775 -0.017342 0.025955 0.003330 6.84637 8.69620 12.63775 0.017342 -0.025955 0.003330 8.76763 18.54458 8.26762 -0.048079 0.010752 -0.033098 2.94332 1.22231 8.26762 0.048079 -0.010752 -0.033098 2.20366 1.16779 20.78918 0.012824 0.000247 -0.019023 9.50730 18.59910 20.78918 -0.012824 -0.000247 -0.019023 7.77312 8.49575 16.36678 -0.009041 0.039687 -0.000434 3.93784 11.27115 16.36678 0.009041 -0.039687 -0.000434 3.92568 9.89262 13.06254 -0.048057 -0.015106 0.045112 7.78527 9.87428 13.06254 0.048057 0.015106 0.045112 4.90332 15.98247 8.50776 -0.032765 0.032441 -0.037363 6.80763 3.78443 8.50776 0.032765 -0.032441 -0.037363 7.09066 4.09832 20.56024 0.028597 -0.001918 -0.016065 4.62030 15.66857 20.56024 -0.028597 0.001918 -0.016065 3.88875 6.04179 16.58300 0.000573 -0.014294 -0.024067 7.82220 13.72510 16.58300 -0.000573 0.014294 -0.024067 7.92776 13.82698 12.55934 0.001740 -0.000080 0.055114 3.78319 5.93992 12.55934 -0.001740 0.000080 0.055114 5.00856 16.83817 9.82761 0.007211 0.096828 0.013891 6.70239 2.92872 9.82761 -0.007211 -0.096828 0.013891 7.15159 2.83365 19.63275 -0.010101 -0.004347 -0.004246 4.55937 16.93325 19.63275 0.010101 0.004347 -0.004246 4.18816 6.97647 17.82899 0.025372 0.039072 0.030046 7.52280 12.79043 17.82899 -0.025372 -0.039072 0.030046 8.26314 12.84593 11.37845 0.005076 -0.047550 -0.012424 3.44781 6.92097 11.37845 -0.005076 0.047550 -0.012424 8.18908 5.92075 6.40232 -0.002384 -0.010989 0.008170 3.52187 13.84614 6.40232 0.002384 0.010989 0.008170 9.30320 15.94296 14.51287 -0.012680 -0.023089 0.035003 2.40775 3.82393 14.51287 0.012680 0.023089 0.035003 9.46157 6.79523 6.78292 0.043096 -0.003135 0.006850 2.24938 12.97167 6.78292 -0.043096 0.003135 0.006850 10.68728 16.67204 14.75497 -0.017354 0.017274 -0.015939 1.02368 3.09486 14.75497 0.017354 -0.017274 -0.015939 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000002 -0.131349 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7520849672 eV energy without entropy= -1371.7520849672 energy(sigma->0) = -1371.75208497 d Force = 0.8288840E-02[ 0.622E-02, 0.104E-01] d Energy = 0.9182193E-02-0.893E-03 d Force =-0.4056502E+02[-0.405E+02,-0.406E+02] d Ewald =-0.4056503E+02 0.126E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1685991E-01 (-0.1013843E+01) number of electron 1120.0000113 magnetization augmentation part 70.0531742 magnetization free energy = -0.134987751295E+04 energy without entropy= -0.134987751295E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2091832E-01 (-0.2344991E-01) number of electron 1120.0000113 magnetization augmentation part 70.0497962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9675 0.9675 free energy = -0.134989843127E+04 energy without entropy= -0.134989843127E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1008751E-02 (-0.5505912E-03) number of electron 1120.0000113 magnetization augmentation part 70.0516077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3846 1.0844 1.6848 free energy = -0.134989742252E+04 energy without entropy= -0.134989742252E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2389162E-03 (-0.3596285E-03) number of electron 1120.0000113 magnetization augmentation part 70.0532108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 2.0035 0.9769 0.9769 free energy = -0.134989718360E+04 energy without entropy= -0.134989718360E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.1597857E-04 (-0.7125762E-04) number of electron 1120.0000113 magnetization augmentation part 70.0532108 magnetization free energy = -0.134989716762E+04 energy without entropy= -0.134989716762E+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 -39.5102 2 -39.5102 3 -38.0800 4 -38.0800 5 -39.1853 6 -39.1853 7 -37.6228 8 -37.6228 9 -37.9618 10 -37.9618 11 -37.1529 12 -37.1529 13 -36.9143 14 -36.9143 15 -38.5192 16 -38.5192 17 -41.8580 18 -43.8161 19 -43.4708 20 -41.9120 21 -42.3180 22 -42.3180 23 -41.1191 24 -41.1191 25 -42.2088 26 -42.2088 27 -41.0882 28 -41.0882 29 -40.8978 30 -40.8978 31 -42.6315 32 -42.6315 33 -98.1469 34 -98.1469 35 -97.3829 36 -97.3829 37 -96.3967 38 -96.3967 39 -98.9332 40 -98.9332 41 -98.3507 42 -98.3507 43 -96.2433 44 -96.2433 45 -96.8508 46 -96.8508 47 -98.0859 48 -98.0859 49 -97.1605 50 -97.1605 51 -96.3019 52 -96.3019 53 -96.5238 54 -96.5238 55 -95.9085 56 -95.9085 57 -95.8840 58 -95.8840 59 -95.6624 60 -95.6624 61 -94.3392 62 -94.3392 63 -97.1716 64 -97.1716 65 -77.8537 66 -77.8537 67 -76.0223 68 -76.0223 69 -76.3897 70 -76.3897 71 -77.8065 72 -77.8065 73 -77.7997 74 -77.7997 75 -76.8530 76 -76.8530 77 -76.2994 78 -76.2994 79 -78.3646 80 -78.3646 81 -77.6308 82 -77.6308 83 -76.9046 84 -76.9046 85 -76.0535 86 -76.0535 87 -78.4456 88 -78.4456 89 -77.6203 90 -77.6203 91 -77.1098 92 -77.1098 93 -75.5648 94 -75.5648 95 -78.7409 96 -78.7409 97 -78.1841 98 -78.1841 99 -75.6052 100 -75.6052 101 -76.6207 102 -76.6207 103 -77.6264 104 -77.6264 105 -77.9731 106 -77.9731 107 -76.1463 108 -76.1463 109 -76.4520 110 -76.4520 111 -77.8073 112 -77.8073 113 -77.7550 114 -77.7550 115 -76.9613 116 -76.9613 117 -76.1302 118 -76.1302 119 -78.4977 120 -78.4977 121 -77.7590 122 -77.7590 123 -75.6776 124 -75.6776 125 -76.2205 126 -76.2205 127 -77.4109 128 -77.4109 129 -79.6154 130 -79.6154 131 -78.3643 132 -78.3643 133 -79.3739 134 -79.3739 135 -77.7338 136 -77.7338 137 -78.7681 138 -78.7681 139 -77.0396 140 -77.0396 141 -77.5569 142 -77.5569 143 -77.8739 144 -77.8739 145 -77.3791 146 -77.3791 147 -77.9379 148 -77.9379 149 -76.0755 150 -76.0755 151 -79.1712 152 -79.1712 153 -78.6872 154 -78.6872 155 -76.9216 156 -76.9216 157 -77.8243 158 -77.8243 159 -77.9756 160 -77.9756 161 -78.5936 162 -78.5936 163 -77.3389 164 -77.3389 165 -77.2055 166 -77.2055 167 -78.0215 168 -78.0215 169 -78.8537 170 -78.8537 171 -77.6313 172 -77.6313 173 -42.6189 174 -42.6189 175 -41.7690 176 -41.7690 177 -43.2391 178 -43.2391 179 -41.5443 180 -41.5443 181 -42.1989 182 -42.1989 183 -40.6613 184 -40.6613 185 -42.9381 186 -42.9381 187 -41.1084 188 -41.1084 189 -42.3818 190 -42.3818 191 -39.4286 192 -39.4286 193 -40.7582 194 -40.7582 195 -40.9147 196 -40.9147 197 -41.9490 198 -41.9490 199 -41.1621 200 -41.1621 201 -41.2430 202 -41.2430 203 -41.1682 204 -41.1682 205 -40.8875 206 -40.8875 207 -41.2159 208 -41.2159 209 -39.3255 210 -39.3255 211 -42.7480 212 -42.7480 213 -40.6989 214 -40.6989 215 -41.5241 216 -41.5241 217 -39.5082 218 -39.5082 219 -42.6229 220 -42.6229 221 -42.4097 222 -42.4097 223 -40.9816 224 -40.9816 225 -41.2122 226 -41.2122 227 -41.6894 228 -41.6894 229 -42.1268 230 -42.1268 231 -39.8204 232 -39.8204 233 -41.4814 234 -41.4814 235 -41.1319 236 -41.1319 237 -42.1753 238 -42.1753 239 -41.4923 240 -41.4923 241 -40.9145 242 -40.9145 243 -41.3128 244 -41.3128 245 -41.9859 246 -41.9859 247 -40.0503 248 -40.0503 249 -40.3747 250 -40.3747 251 -41.4362 252 -41.4362 253 -42.3546 254 -42.3546 255 -41.2360 256 -41.2360 257 -42.3697 258 -42.3697 259 -40.8830 260 -40.8830 E-fermi : -1.6258 XC(G=0): -5.0728 alpha+bet : -4.2727 Fermi energy: -1.6257697499 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2284 2.00000 2 -32.2284 2.00000 3 -31.9205 2.00000 4 -31.9205 2.00000 5 -31.2468 2.00000 6 -31.2468 2.00000 7 -30.7958 2.00000 8 -30.7958 2.00000 9 -30.6975 2.00000 10 -30.6975 2.00000 11 -30.3564 2.00000 12 -30.3564 2.00000 13 -29.8795 2.00000 14 -29.8795 2.00000 15 -29.6446 2.00000 16 -29.6446 2.00000 17 -27.4156 2.00000 18 -27.3715 2.00000 19 -26.7798 2.00000 20 -26.7368 2.00000 21 -26.5867 2.00000 22 -26.5326 2.00000 23 -26.5153 2.00000 24 -26.4461 2.00000 25 -25.8552 2.00000 26 -25.7837 2.00000 27 -25.2832 2.00000 28 -25.2114 2.00000 29 -24.8152 2.00000 30 -24.7617 2.00000 31 -24.6055 2.00000 32 -24.5620 2.00000 33 -24.1736 2.00000 34 -24.1501 2.00000 35 -24.0752 2.00000 36 -24.0393 2.00000 37 -23.8683 2.00000 38 -23.7893 2.00000 39 -23.4709 2.00000 40 -23.4212 2.00000 41 -23.4203 2.00000 42 -23.3626 2.00000 43 -23.3549 2.00000 44 -23.3405 2.00000 45 -23.2915 2.00000 46 -23.2695 2.00000 47 -23.2309 2.00000 48 -23.2169 2.00000 49 -23.1579 2.00000 50 -23.1430 2.00000 51 -23.0878 2.00000 52 -23.0856 2.00000 53 -23.0530 2.00000 54 -23.0319 2.00000 55 -22.7604 2.00000 56 -22.7536 2.00000 57 -22.7504 2.00000 58 -22.7396 2.00000 59 -22.6542 2.00000 60 -22.6357 2.00000 61 -22.6041 2.00000 62 -22.6031 2.00000 63 -22.5819 2.00000 64 -22.5287 2.00000 65 -22.4935 2.00000 66 -22.4813 2.00000 67 -22.4728 2.00000 68 -22.4715 2.00000 69 -22.4629 2.00000 70 -22.4360 2.00000 71 -22.4218 2.00000 72 -22.3940 2.00000 73 -22.3874 2.00000 74 -22.3698 2.00000 75 -22.3559 2.00000 76 -22.3289 2.00000 77 -22.3235 2.00000 78 -22.2867 2.00000 79 -22.2747 2.00000 80 -22.2715 2.00000 81 -22.2435 2.00000 82 -22.2330 2.00000 83 -22.1946 2.00000 84 -22.1940 2.00000 85 -22.1792 2.00000 86 -22.1471 2.00000 87 -22.1271 2.00000 88 -22.1107 2.00000 89 -21.9964 2.00000 90 -21.9951 2.00000 91 -21.8964 2.00000 92 -21.8724 2.00000 93 -21.8718 2.00000 94 -21.8599 2.00000 95 -21.6916 2.00000 96 -21.6719 2.00000 97 -21.6146 2.00000 98 -21.5992 2.00000 99 -21.5921 2.00000 100 -21.5834 2.00000 101 -21.5425 2.00000 102 -21.5414 2.00000 103 -21.5088 2.00000 104 -21.4629 2.00000 105 -21.1246 2.00000 106 -21.1156 2.00000 107 -21.0532 2.00000 108 -21.0259 2.00000 109 -20.9684 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0.000018 0.001690 3.04207 0.80048 20.36966 0.086075 -0.046825 -0.036327 8.66889 18.96641 20.36966 -0.086075 0.046825 -0.036327 7.32272 9.28098 16.74001 -0.051575 -0.096040 0.015651 4.38823 10.48591 16.74001 0.051575 0.096040 0.015651 4.37054 10.30439 12.27640 -0.047521 0.019587 -0.035105 7.34041 9.46251 12.27640 0.047521 -0.019587 -0.035105 5.15431 15.94297 9.46017 0.025003 -0.128065 -0.004193 6.55664 3.82392 9.46017 -0.025003 0.128065 -0.004193 6.64379 3.68950 19.80463 0.051212 -0.090511 -0.048846 5.06716 16.07739 19.80463 -0.051212 0.090511 -0.048846 4.14166 6.03183 17.53348 -0.017778 -0.012480 -0.000847 7.56930 13.73507 17.53348 0.017778 0.012480 -0.000847 7.84224 13.72101 11.57356 -0.082305 0.077392 -0.113049 3.86871 6.04589 11.57356 0.082305 -0.077392 -0.113049 8.48396 6.83434 6.64797 -0.034920 0.033653 0.032042 3.22699 12.93256 6.64797 0.034920 -0.033653 0.032042 9.81748 16.75050 14.26910 0.000687 0.038416 0.014608 1.89347 3.01640 14.26910 -0.000687 -0.038416 0.014608 3.95199 18.02570 6.24543 -0.005139 0.074189 -0.013289 7.75897 1.74120 6.24543 0.005139 -0.074189 -0.013289 3.24160 8.20270 14.43276 -0.037684 -0.034060 0.033614 8.46935 11.56420 14.43276 0.037684 0.034060 0.033614 4.61577 19.41694 6.54594 -0.032260 0.013754 -0.026966 7.09518 0.34996 6.54594 0.032260 -0.013754 -0.026966 3.61932 9.48233 15.25284 -0.032917 -0.007482 0.034586 8.09163 10.28457 15.25284 0.032917 0.007482 0.034586 7.92276 8.33302 6.28808 -0.004378 0.034967 0.018653 3.78820 11.43388 6.28808 0.004378 -0.034967 0.018653 9.19719 18.24064 14.42590 -0.012738 -0.010975 0.034460 2.51377 1.52626 14.42590 0.012738 0.010975 0.034460 8.34266 9.72605 6.86594 -0.069408 -0.007937 -0.026311 3.36829 10.04085 6.86594 0.069408 0.007937 -0.026311 9.41794 19.50220 15.35991 0.003669 0.001582 -0.038342 2.29301 0.26470 15.35991 -0.003669 -0.001582 -0.038342 8.71919 14.67117 8.90065 0.041549 -0.038762 -0.020604 2.99176 5.09572 8.90065 -0.041549 0.038762 -0.020604 3.27476 4.96499 20.26353 0.035895 -0.032856 -0.025421 8.43619 14.80190 20.26353 -0.035895 0.032856 -0.025421 7.71085 4.74501 16.90321 -0.011827 0.019352 0.013341 4.00011 15.02189 16.90321 0.011827 -0.019352 0.013341 4.32883 14.78150 11.99808 -0.003225 0.053784 0.009056 7.38212 4.98540 11.99808 0.003225 -0.053784 0.009056 8.01968 16.02954 8.51770 -0.000077 0.004947 -0.031820 3.69127 3.73736 8.51770 0.000077 -0.004947 -0.031820 4.40275 3.94190 20.74293 -0.032868 0.016177 -0.087495 7.30821 15.82500 20.74293 0.032868 -0.016177 -0.087495 6.83110 6.00084 16.50041 -0.005544 -0.021073 0.050789 4.87985 13.76606 16.50041 0.005544 0.021073 0.050789 5.12269 13.52932 12.55919 0.007957 -0.000319 -0.006215 6.58826 6.23757 12.55919 -0.007957 0.000319 -0.006215 3.40469 18.30271 12.48675 -0.016966 -0.118005 0.054945 8.30626 1.46419 12.48675 0.016966 0.118005 0.054945 8.83271 1.12858 16.90720 0.044256 -0.069067 0.044427 2.87824 18.63831 16.90720 -0.044256 0.069067 0.044427 2.31995 8.24481 20.43778 0.008811 0.030071 -0.035327 9.39100 11.52209 20.43778 -0.008811 -0.030071 -0.035327 10.04733 10.73734 8.89527 -0.013816 -0.039495 0.044790 1.66362 9.02955 8.89527 0.013816 0.039495 0.044790 4.13826 19.54928 13.17392 -0.033473 0.062832 0.045446 7.57269 0.21762 13.17392 0.033473 -0.062832 0.045446 7.36954 1.39981 16.46389 0.052649 -0.014244 0.025765 4.34141 18.36708 16.46389 -0.052649 0.014244 0.025765 3.61350 8.98176 20.85917 0.105624 0.005555 0.010329 8.09745 10.78514 20.85917 -0.105624 -0.005555 0.010329 8.79850 11.38015 8.31388 0.040995 -0.019192 -0.008674 2.91245 8.38674 8.31388 -0.040995 0.019192 -0.008674 7.49457 18.90054 9.06281 -0.044041 -0.011408 0.009387 4.21638 0.86636 9.06281 0.044041 0.011408 0.009387 3.70755 1.50688 20.32507 -0.015620 0.018610 0.001603 8.00340 18.26002 20.32507 0.015620 -0.018610 0.001603 6.45208 8.95099 17.07504 0.046348 0.042473 -0.016692 5.25888 10.81590 17.07504 -0.046348 -0.042473 -0.016692 4.85285 11.06818 12.64880 0.011476 0.067800 0.004112 6.85810 8.69872 12.64880 -0.011476 -0.067800 0.004112 8.76009 18.54012 8.26519 -0.029251 -0.029145 -0.055016 2.95086 1.22677 8.26519 0.029251 0.029145 -0.055016 2.20291 1.16869 20.78712 -0.048457 0.045909 0.023031 9.50804 18.59820 20.78712 0.048457 -0.045909 0.023031 7.76804 8.49208 16.36653 -0.004142 0.063293 0.003975 3.94291 11.27482 16.36653 0.004142 -0.063293 0.003975 3.92007 9.88622 13.06109 -0.066315 -0.047355 0.070775 7.79088 9.88068 13.06109 0.066315 0.047355 0.070775 4.90450 15.98429 8.50908 -0.033461 0.039767 -0.034935 6.80645 3.78260 8.50908 0.033461 -0.039767 -0.034935 7.09761 4.09830 20.55701 0.047558 0.018874 0.020593 4.61334 15.66860 20.55701 -0.047558 -0.018874 0.020593 3.89056 6.04287 16.58503 0.003557 -0.008323 -0.023962 7.82039 13.72403 16.58503 -0.003557 0.008323 -0.023962 7.92710 13.82712 12.56050 0.008160 0.000786 0.110438 3.78385 5.93978 12.56050 -0.008160 -0.000786 0.110438 5.01426 16.84153 9.82802 0.002398 0.140899 0.028296 6.69669 2.92537 9.82802 -0.002398 -0.140899 0.028296 7.14982 2.83072 19.63270 -0.045383 0.059604 0.007761 4.56113 16.93617 19.63270 0.045383 -0.059604 0.007761 4.20005 6.97792 17.83023 0.018188 0.037044 0.019178 7.51090 12.78897 17.83023 -0.018188 -0.037044 0.019178 8.26342 12.84860 11.37851 0.019153 -0.079633 -0.012215 3.44754 6.91830 11.37851 -0.019153 0.079633 -0.012215 8.19162 5.91958 6.40565 -0.010576 -0.017547 0.004449 3.51933 13.84731 6.40565 0.010576 0.017547 0.004449 9.30230 15.94270 14.51353 -0.025103 -0.050947 0.041395 2.40866 3.82420 14.51353 0.025103 0.050947 0.041395 9.46231 6.79656 6.78410 0.059346 -0.003194 0.011316 2.24864 12.97034 6.78410 -0.059346 0.003194 0.011316 10.68569 16.67220 14.75455 -0.010271 0.013457 -0.014973 1.02527 3.09470 14.75455 0.010271 -0.013457 -0.014973 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000002 -0.280220 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7584351912 eV energy without entropy= -1371.7584351912 energy(sigma->0) = -1371.75843519 d Force = 0.5632096E-02[-0.117E-02, 0.124E-01] d Energy = 0.6350224E-02-0.718E-03 d Force =-0.8103252E+02[-0.810E+02,-0.811E+02] d Ewald =-0.8103257E+02 0.522E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3275563E-02 (-0.3823474E+00) number of electron 1120.0000105 magnetization augmentation part 70.0443617 magnetization free energy = -0.134990045917E+04 energy without entropy= -0.134990045917E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7872670E-02 (-0.8710396E-02) number of electron 1120.0000105 magnetization augmentation part 70.0462209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9355 0.9355 free energy = -0.134990833184E+04 energy without entropy= -0.134990833184E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3946581E-03 (-0.1976060E-03) number of electron 1120.0000105 magnetization augmentation part 70.0448376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5107 1.0334 1.9881 free energy = -0.134990793718E+04 energy without entropy= -0.134990793718E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.8098275E-04 (-0.1726609E-03) number of electron 1120.0000105 magnetization augmentation part 70.0437385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3642 2.2285 0.9321 0.9321 free energy = -0.134990785620E+04 energy without entropy= -0.134990785620E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5252499E-05 (-0.3610824E-04) number of electron 1120.0000105 magnetization augmentation part 70.0437385 magnetization free energy = -0.134990785094E+04 energy without entropy= -0.134990785094E+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 -39.5034 2 -39.5034 3 -38.0813 4 -38.0813 5 -39.1873 6 -39.1873 7 -37.6219 8 -37.6219 9 -37.9585 10 -37.9585 11 -37.1566 12 -37.1566 13 -36.9205 14 -36.9205 15 -38.5175 16 -38.5175 17 -41.8510 18 -43.8048 19 -43.4746 20 -41.9025 21 -42.3126 22 -42.3126 23 -41.1205 24 -41.1205 25 -42.2043 26 -42.2043 27 -41.0850 28 -41.0850 29 -40.9044 30 -40.9044 31 -42.6272 32 -42.6272 33 -98.1515 34 -98.1515 35 -97.3824 36 -97.3824 37 -96.4178 38 -96.4178 39 -98.9285 40 -98.9285 41 -98.3460 42 -98.3460 43 -96.2448 44 -96.2448 45 -96.8548 46 -96.8548 47 -98.0886 48 -98.0886 49 -97.1568 50 -97.1568 51 -96.3037 52 -96.3037 53 -96.5218 54 -96.5218 55 -95.9066 56 -95.9066 57 -95.8827 58 -95.8827 59 -95.6585 60 -95.6585 61 -94.3454 62 -94.3454 63 -97.1722 64 -97.1722 65 -77.8534 66 -77.8534 67 -76.0310 68 -76.0310 69 -76.3996 70 -76.3996 71 -77.8143 72 -77.8143 73 -77.8026 74 -77.8026 75 -76.8402 76 -76.8402 77 -76.3102 78 -76.3102 79 -78.3583 80 -78.3583 81 -77.6333 82 -77.6333 83 -76.9016 84 -76.9016 85 -76.0718 86 -76.0718 87 -78.4473 88 -78.4473 89 -77.6257 90 -77.6257 91 -77.1115 92 -77.1115 93 -75.5994 94 -75.5994 95 -78.7301 96 -78.7301 97 -78.1878 98 -78.1878 99 -75.6076 100 -75.6076 101 -76.6191 102 -76.6191 103 -77.6238 104 -77.6238 105 -77.9607 106 -77.9607 107 -76.1476 108 -76.1476 109 -76.4593 110 -76.4593 111 -77.8052 112 -77.8052 113 -77.7552 114 -77.7552 115 -76.9622 116 -76.9622 117 -76.1385 118 -76.1385 119 -78.4883 120 -78.4883 121 -77.7429 122 -77.7429 123 -75.6753 124 -75.6753 125 -76.2109 126 -76.2109 127 -77.4144 128 -77.4144 129 -79.6098 130 -79.6098 131 -78.3588 132 -78.3588 133 -79.3677 134 -79.3677 135 -77.7281 136 -77.7281 137 -78.7623 138 -78.7623 139 -77.0430 140 -77.0430 141 -77.5578 142 -77.5578 143 -77.8745 144 -77.8745 145 -77.3748 146 -77.3748 147 -77.9404 148 -77.9404 149 -76.0911 150 -76.0911 151 -79.1543 152 -79.1543 153 -78.6771 154 -78.6771 155 -76.9160 156 -76.9160 157 -77.8262 158 -77.8262 159 -77.9691 160 -77.9691 161 -78.5824 162 -78.5824 163 -77.3393 164 -77.3393 165 -77.2034 166 -77.2034 167 -78.0141 168 -78.0141 169 -78.8557 170 -78.8557 171 -77.6285 172 -77.6285 173 -42.6157 174 -42.6157 175 -41.7545 176 -41.7545 177 -43.2324 178 -43.2324 179 -41.5418 180 -41.5418 181 -42.1920 182 -42.1920 183 -40.6621 184 -40.6621 185 -42.9389 186 -42.9389 187 -41.1058 188 -41.1058 189 -42.3661 190 -42.3661 191 -39.4355 192 -39.4355 193 -40.7580 194 -40.7580 195 -40.9200 196 -40.9200 197 -41.9435 198 -41.9435 199 -41.1788 200 -41.1788 201 -41.2513 202 -41.2513 203 -41.1895 204 -41.1895 205 -40.8727 206 -40.8727 207 -41.2237 208 -41.2237 209 -39.3558 210 -39.3558 211 -42.7368 212 -42.7368 213 -40.6955 214 -40.6955 215 -41.5299 216 -41.5299 217 -39.5118 218 -39.5118 219 -42.6087 220 -42.6087 221 -42.4014 222 -42.4014 223 -40.9746 224 -40.9746 225 -41.2244 226 -41.2244 227 -41.6750 228 -41.6750 229 -42.1187 230 -42.1187 231 -39.8168 232 -39.8168 233 -41.4910 234 -41.4910 235 -41.1202 236 -41.1202 237 -42.1615 238 -42.1615 239 -41.4871 240 -41.4871 241 -40.9135 242 -40.9135 243 -41.2941 244 -41.2941 245 -41.9546 246 -41.9546 247 -40.0550 248 -40.0550 249 -40.3634 250 -40.3634 251 -41.4201 252 -41.4201 253 -42.3545 254 -42.3545 255 -41.2301 256 -41.2301 257 -42.3660 258 -42.3660 259 -40.8834 260 -40.8834 E-fermi : -1.6262 XC(G=0): -5.0727 alpha+bet : -4.2727 Fermi energy: -1.6262227151 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2216 2.00000 2 -32.2216 2.00000 3 -31.9221 2.00000 4 -31.9221 2.00000 5 -31.2451 2.00000 6 -31.2451 2.00000 7 -30.7970 2.00000 8 -30.7970 2.00000 9 -30.6942 2.00000 10 -30.6942 2.00000 11 -30.3554 2.00000 12 -30.3554 2.00000 13 -29.8830 2.00000 14 -29.8830 2.00000 15 -29.6508 2.00000 16 -29.6508 2.00000 17 -27.4038 2.00000 18 -27.3595 2.00000 19 -26.7671 2.00000 20 -26.7238 2.00000 21 -26.5815 2.00000 22 -26.5273 2.00000 23 -26.5135 2.00000 24 -26.4440 2.00000 25 -25.8428 2.00000 26 -25.7712 2.00000 27 -25.2764 2.00000 28 -25.2042 2.00000 29 -24.8234 2.00000 30 -24.7694 2.00000 31 -24.6119 2.00000 32 -24.5683 2.00000 33 -24.1675 2.00000 34 -24.1442 2.00000 35 -24.0681 2.00000 36 -24.0327 2.00000 37 -23.8571 2.00000 38 -23.7764 2.00000 39 -23.4617 2.00000 40 -23.4100 2.00000 41 -23.4093 2.00000 42 -23.3608 2.00000 43 -23.3532 2.00000 44 -23.3307 2.00000 45 -23.2785 2.00000 46 -23.2546 2.00000 47 -23.2158 2.00000 48 -23.2066 2.00000 49 -23.1519 2.00000 50 -23.1349 2.00000 51 -23.0765 2.00000 52 -23.0739 2.00000 53 -23.0461 2.00000 54 -23.0251 2.00000 55 -22.7613 2.00000 56 -22.7417 2.00000 57 -22.7400 2.00000 58 -22.7384 2.00000 59 -22.6342 2.00000 60 -22.6215 2.00000 61 -22.5975 2.00000 62 -22.5900 2.00000 63 -22.5777 2.00000 64 -22.5250 2.00000 65 -22.4941 2.00000 66 -22.4865 2.00000 67 -22.4780 2.00000 68 -22.4724 2.00000 69 -22.4693 2.00000 70 -22.4313 2.00000 71 -22.4204 2.00000 72 -22.4004 2.00000 73 -22.3863 2.00000 74 -22.3676 2.00000 75 -22.3552 2.00000 76 -22.3252 2.00000 77 -22.3228 2.00000 78 -22.2842 2.00000 79 -22.2714 2.00000 80 -22.2705 2.00000 81 -22.2415 2.00000 82 -22.2322 2.00000 83 -22.1971 2.00000 84 -22.1965 2.00000 85 -22.1810 2.00000 86 -22.1494 2.00000 87 -22.1215 2.00000 88 -22.1054 2.00000 89 -21.9968 2.00000 90 -21.9955 2.00000 91 -21.8928 2.00000 92 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0.008545 -0.002500 3.73577 19.09412 16.73517 -0.053443 -0.008545 -0.002500 2.76903 9.12840 20.35726 -0.047832 -0.002214 0.021282 8.94192 10.63849 20.35726 0.047832 0.002214 0.021282 9.14011 10.50284 8.60434 0.028513 0.022446 -0.008098 2.57085 9.26406 8.60434 -0.028513 -0.022446 -0.008098 8.37193 19.25357 8.81956 0.005750 0.028058 0.020640 3.33902 0.51333 8.81956 -0.005750 -0.028058 0.020640 3.04204 0.80284 20.36903 0.094564 -0.041545 -0.033408 8.66891 18.96406 20.36903 -0.094564 0.041545 -0.033408 7.32129 9.27979 16.73921 -0.028079 -0.056450 0.012701 4.38966 10.48711 16.73921 0.028079 0.056450 0.012701 4.36794 10.30285 12.27764 -0.046823 0.026430 0.002696 7.34301 9.46405 12.27764 0.046823 -0.026430 0.002696 5.15602 15.94395 9.46073 -0.012919 -0.054545 0.004697 6.55493 3.82295 9.46073 0.012919 0.054545 0.004697 6.64441 3.68901 19.80511 0.052959 -0.071989 -0.027647 5.06654 16.07788 19.80511 -0.052959 0.071989 -0.027647 4.14556 6.03259 17.53384 -0.017437 0.002816 0.001287 7.56540 13.73430 17.53384 0.017437 -0.002816 0.001287 7.84168 13.72241 11.57393 -0.047206 0.041062 -0.072125 3.86927 6.04448 11.57393 0.047206 -0.041062 -0.072125 8.48405 6.83402 6.65068 -0.008013 0.021125 0.030306 3.22691 12.93288 6.65068 0.008013 -0.021125 0.030306 9.81729 16.74923 14.26759 -0.018976 0.026929 0.010554 1.89366 3.01766 14.26759 0.018976 -0.026929 0.010554 3.95136 18.02705 6.24595 0.006889 0.065101 -0.012211 7.75959 1.73984 6.24595 -0.006889 -0.065101 -0.012211 3.24310 8.19954 14.43836 -0.045711 -0.014624 0.027694 8.46785 11.56736 14.43836 0.045711 0.014624 0.027694 4.61512 19.41955 6.54554 -0.031165 0.005103 -0.028880 7.09583 0.34735 6.54554 0.031165 -0.005103 -0.028880 3.61921 9.48355 15.25192 -0.034173 -0.007050 0.034647 8.09174 10.28335 15.25192 0.034173 0.007050 0.034647 7.92236 8.33310 6.28920 -0.004535 0.059083 0.023485 3.78859 11.43379 6.28920 0.004535 -0.059083 0.023485 9.19509 18.23911 14.42663 -0.002925 -0.026120 0.028325 2.51586 1.52779 14.42663 0.002925 0.026120 0.028325 8.34272 9.72654 6.86758 -0.047076 0.002179 -0.005067 3.36823 10.04036 6.86758 0.047076 -0.002179 -0.005067 9.41425 19.49953 15.36187 0.011520 0.003949 -0.035303 2.29671 0.26736 15.36187 -0.011520 -0.003949 -0.035303 8.71932 14.66989 8.90009 0.016843 -0.012734 -0.009583 2.99163 5.09701 8.90009 -0.016843 0.012734 -0.009583 3.27619 4.96566 20.26449 0.030860 -0.030674 -0.021478 8.43476 14.80124 20.26449 -0.030860 0.030674 -0.021478 7.71266 4.74587 16.90419 -0.011769 0.019276 0.008895 3.99829 15.02102 16.90419 0.011769 -0.019276 0.008895 4.32909 14.78330 11.99815 -0.013523 0.063065 0.012837 7.38186 4.98359 11.99815 0.013523 -0.063065 0.012837 8.02092 16.02987 8.51753 -0.000362 -0.002527 -0.025438 3.69003 3.73702 8.51753 0.000362 0.002527 -0.025438 4.40348 3.94227 20.74290 -0.005422 -0.001804 -0.038089 7.30748 15.82463 20.74290 0.005422 0.001804 -0.038089 6.83224 6.00122 16.50124 -0.007799 -0.010201 0.035224 4.87871 13.76568 16.50124 0.007799 0.010201 0.035224 5.12097 13.53043 12.55729 0.019699 -0.035016 0.048803 6.58999 6.23646 12.55729 -0.019699 0.035016 0.048803 3.40385 18.29966 12.48443 -0.011435 -0.094642 0.052794 8.30710 1.46724 12.48443 0.011435 0.094642 0.052794 8.83588 1.12162 16.91069 0.059871 -0.063268 0.044855 2.87507 18.64528 16.91069 -0.059871 0.063268 0.044855 2.32085 8.24398 20.43628 -0.030048 -0.022816 -0.040896 9.39010 11.52292 20.43628 0.030048 0.022816 -0.040896 10.04932 10.73291 8.90225 -0.009659 -0.029243 0.041143 1.66164 9.03399 8.90225 0.009659 0.029243 0.041143 4.13865 19.54592 13.17216 -0.048043 0.060346 0.033412 7.57230 0.22098 13.17216 0.048043 -0.060346 0.033412 7.37674 1.40302 16.46564 0.045021 -0.008374 0.020764 4.33421 18.36387 16.46564 -0.045021 0.008374 0.020764 3.61259 8.98128 20.85639 0.058940 0.022197 -0.017943 8.09836 10.78562 20.85639 -0.058940 -0.022197 -0.017943 8.80783 11.38363 8.31373 0.032938 0.005591 -0.013690 2.90313 8.38326 8.31373 -0.032938 -0.005591 -0.013690 7.49308 18.89978 9.06605 -0.047533 -0.016730 0.006896 4.21788 0.86712 9.06605 0.047533 0.016730 0.006896 3.70632 1.51065 20.32365 -0.025287 0.010166 0.001452 8.00463 18.25625 20.32365 0.025287 -0.010166 0.001452 6.45211 8.95135 17.07654 0.003772 0.027251 -0.005697 5.25884 10.81555 17.07654 -0.003772 -0.027251 -0.005697 4.84600 11.06732 12.65539 0.008648 0.062579 -0.008986 6.86495 8.69958 12.65539 -0.008648 -0.062579 -0.008986 8.75534 18.53720 8.26323 -0.028931 -0.041006 -0.059428 2.95561 1.22969 8.26323 0.028931 0.041006 -0.059428 2.20202 1.16966 20.78611 -0.044350 0.049403 0.024241 9.50894 18.59723 20.78611 0.044350 -0.049403 0.024241 7.76499 8.49050 16.36643 0.010925 0.040082 -0.009072 3.94596 11.27640 16.36643 -0.010925 -0.040082 -0.009072 3.91612 9.88197 13.06090 -0.057568 -0.047163 0.051772 7.79483 9.88492 13.06090 0.057568 0.047163 0.051772 4.90488 15.98576 8.50953 -0.028066 0.036941 -0.016048 6.80607 3.78114 8.50953 0.028066 -0.036941 -0.016048 7.10219 4.09846 20.55529 0.038257 0.007888 0.003104 4.60876 15.66844 20.55529 -0.038257 -0.007888 0.003104 3.89167 6.04343 16.58601 0.006806 -0.004053 -0.015550 7.81928 13.72347 16.58601 -0.006806 0.004053 -0.015550 7.92678 13.82720 12.56224 0.002508 -0.001374 0.067294 3.78417 5.93969 12.56224 -0.002508 0.001374 0.067294 5.01767 16.84486 9.82853 0.015428 0.066556 0.001090 6.69328 2.92204 9.82853 -0.015428 -0.066556 0.001090 7.14834 2.82955 19.63274 -0.037782 0.052210 0.004592 4.56261 16.93734 19.63274 0.037782 -0.052210 0.004592 4.20728 6.97914 17.83115 0.014817 0.019683 0.006862 7.50368 12.78776 17.83115 -0.014817 -0.019683 0.006862 8.26376 12.84943 11.37843 0.001103 -0.046387 -0.006327 3.44719 6.91747 11.37843 -0.001103 0.046387 -0.006327 8.19303 5.91872 6.40767 -0.012434 -0.006941 0.006223 3.51792 13.84817 6.40767 0.012434 0.006941 0.006223 9.30152 15.94206 14.51432 -0.013311 -0.037071 0.034364 2.40943 3.82484 14.51432 0.013311 0.037071 0.034364 9.46331 6.79731 6.78490 0.034754 -0.000194 0.009587 2.24764 12.96958 6.78490 -0.034754 0.000194 0.009587 10.68464 16.67242 14.75417 0.000473 0.011532 -0.011015 1.02631 3.09448 14.75417 -0.000473 -0.011532 -0.011015 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000003 -0.279739 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7722453713 eV energy without entropy= -1371.7722453713 energy(sigma->0) = -1371.77224537 d Force = 0.1394824E-01[ 0.108E-01, 0.171E-01] d Energy = 0.1381018E-01 0.138E-03 d Force =-0.3867015E+02[-0.387E+02,-0.387E+02] d Ewald =-0.3867016E+02 0.886E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013810 1 .order -0.013948 -0.017095 -0.010801 (g-gl).g = 0.923E-01 g.g = 0.907E-01 gl.gl = 0.737E-01 g(Force) = 0.907E-01 g(Stress)= 0.000E+00 ortho =-0.283E-02 gamma = 1.25323 trial = 0.19607 opt step = 0.53254 (harmonic = 0.53254) maximal distance =0.02532045 next E = -1371.781651 (d E = -0.02322) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1738082E-01 (-0.1127428E+01) number of electron 1120.0000080 magnetization augmentation part 70.0304918 magnetization free energy = -0.134989047537E+04 energy without entropy= -0.134989047537E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2321504E-01 (-0.2569179E-01) number of electron 1120.0000081 magnetization augmentation part 70.0346603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9260 0.9260 free energy = -0.134991369041E+04 energy without entropy= -0.134991369041E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1228920E-02 (-0.5839587E-03) number of electron 1120.0000081 magnetization augmentation part 70.0318057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 1.0353 1.9762 free energy = -0.134991246149E+04 energy without entropy= -0.134991246149E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3360629E-03 (-0.5190087E-03) number of electron 1120.0000081 magnetization augmentation part 70.0296106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3622 2.2327 0.9269 0.9269 free energy = -0.134991212543E+04 energy without entropy= -0.134991212543E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3423374E-04 (-0.1085682E-03) number of electron 1120.0000081 magnetization augmentation part 70.0300518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3299 2.4508 1.0198 1.0198 0.8291 free energy = -0.134991209120E+04 energy without entropy= -0.134991209120E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.4379734E-05 (-0.3411783E-04) number of electron 1120.0000081 magnetization augmentation part 70.0300518 magnetization free energy = -0.134991208682E+04 energy without entropy= -0.134991208682E+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 -39.4918 2 -39.4918 3 -38.0836 4 -38.0836 5 -39.1925 6 -39.1925 7 -37.6194 8 -37.6194 9 -37.9522 10 -37.9522 11 -37.1595 12 -37.1595 13 -36.9275 14 -36.9275 15 -38.5128 16 -38.5128 17 -41.8429 18 -43.7867 19 -43.4871 20 -41.8884 21 -42.3003 22 -42.3003 23 -41.1231 24 -41.1231 25 -42.1974 26 -42.1974 27 -41.0780 28 -41.0780 29 -40.9170 30 -40.9170 31 -42.6211 32 -42.6211 33 -98.1585 34 -98.1585 35 -97.3799 36 -97.3799 37 -96.4513 38 -96.4513 39 -98.9200 40 -98.9200 41 -98.3381 42 -98.3381 43 -96.2454 44 -96.2454 45 -96.8601 46 -96.8601 47 -98.0929 48 -98.0929 49 -97.1510 50 -97.1510 51 -96.3059 52 -96.3059 53 -96.5201 54 -96.5201 55 -95.9029 56 -95.9029 57 -95.8797 58 -95.8797 59 -95.6512 60 -95.6512 61 -94.3539 62 -94.3539 63 -97.1735 64 -97.1735 65 -77.8558 66 -77.8558 67 -76.0409 68 -76.0409 69 -76.4119 70 -76.4119 71 -77.8297 72 -77.8297 73 -77.8099 74 -77.8099 75 -76.8187 76 -76.8187 77 -76.3321 78 -76.3321 79 -78.3482 80 -78.3482 81 -77.6373 82 -77.6373 83 -76.8975 84 -76.8975 85 -76.1069 86 -76.1069 87 -78.4498 88 -78.4498 89 -77.6355 90 -77.6355 91 -77.1145 92 -77.1145 93 -75.6537 94 -75.6537 95 -78.7139 96 -78.7139 97 -78.1945 98 -78.1945 99 -75.6080 100 -75.6080 101 -76.6205 102 -76.6205 103 -77.6191 104 -77.6191 105 -77.9408 106 -77.9408 107 -76.1483 108 -76.1483 109 -76.4715 110 -76.4715 111 -77.8027 112 -77.8027 113 -77.7550 114 -77.7550 115 -76.9626 116 -76.9626 117 -76.1498 118 -76.1498 119 -78.4728 120 -78.4728 121 -77.7169 122 -77.7169 123 -75.6689 124 -75.6689 125 -76.1968 126 -76.1968 127 -77.4195 128 -77.4195 129 -79.6041 130 -79.6041 131 -78.3505 132 -78.3505 133 -79.3573 134 -79.3573 135 -77.7192 136 -77.7192 137 -78.7525 138 -78.7525 139 -77.0460 140 -77.0460 141 -77.5585 142 -77.5585 143 -77.8741 144 -77.8741 145 -77.3681 146 -77.3681 147 -77.9452 148 -77.9452 149 -76.1183 150 -76.1183 151 -79.1253 152 -79.1253 153 -78.6610 154 -78.6610 155 -76.9031 156 -76.9031 157 -77.8294 158 -77.8294 159 -77.9564 160 -77.9564 161 -78.5628 162 -78.5628 163 -77.3381 164 -77.3381 165 -77.1993 166 -77.1993 167 -78.0015 168 -78.0015 169 -78.8593 170 -78.8593 171 -77.6251 172 -77.6251 173 -42.6147 174 -42.6147 175 -41.7306 176 -41.7306 177 -43.2260 178 -43.2260 179 -41.5388 180 -41.5388 181 -42.1805 182 -42.1805 183 -40.6665 184 -40.6665 185 -42.9418 186 -42.9418 187 -41.1039 188 -41.1039 189 -42.3380 190 -42.3380 191 -39.4450 192 -39.4450 193 -40.7564 194 -40.7564 195 -40.9261 196 -40.9261 197 -41.9334 198 -41.9334 199 -41.2061 200 -41.2061 201 -41.2642 202 -41.2642 203 -41.2243 204 -41.2243 205 -40.8477 206 -40.8477 207 -41.2357 208 -41.2357 209 -39.4068 210 -39.4068 211 -42.7175 212 -42.7175 213 -40.6905 214 -40.6905 215 -41.5380 216 -41.5380 217 -39.5186 218 -39.5186 219 -42.5850 220 -42.5850 221 -42.3893 222 -42.3893 223 -40.9592 224 -40.9592 225 -41.2468 226 -41.2468 227 -41.6483 228 -41.6483 229 -42.1067 230 -42.1067 231 -39.8065 232 -39.8065 233 -41.5081 234 -41.5081 235 -41.0997 236 -41.0997 237 -42.1362 238 -42.1362 239 -41.4754 240 -41.4754 241 -40.9113 242 -40.9113 243 -41.2603 244 -41.2603 245 -41.8992 246 -41.8992 247 -40.0607 248 -40.0607 249 -40.3439 250 -40.3439 251 -41.3913 252 -41.3913 253 -42.3533 254 -42.3533 255 -41.2206 256 -41.2206 257 -42.3585 258 -42.3585 259 -40.8847 260 -40.8847 E-fermi : -1.6275 XC(G=0): -5.0730 alpha+bet : -4.2727 Fermi energy: -1.6275124522 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2102 2.00000 2 -32.2102 2.00000 3 -31.9268 2.00000 4 -31.9268 2.00000 5 -31.2405 2.00000 6 -31.2405 2.00000 7 -30.7991 2.00000 8 -30.7991 2.00000 9 -30.6880 2.00000 10 -30.6880 2.00000 11 -30.3528 2.00000 12 -30.3528 2.00000 13 -29.8856 2.00000 14 -29.8856 2.00000 15 -29.6579 2.00000 16 -29.6579 2.00000 17 -27.3837 2.00000 18 -27.3392 2.00000 19 -26.7469 2.00000 20 -26.7031 2.00000 21 -26.5727 2.00000 22 -26.5181 2.00000 23 -26.5106 2.00000 24 -26.4404 2.00000 25 -25.8215 2.00000 26 -25.7498 2.00000 27 -25.2649 2.00000 28 -25.1918 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0.004556 4.96704 14.05074 11.71896 0.045355 0.013904 -0.177061 6.74391 5.71615 11.71896 -0.045355 -0.013904 -0.177061 3.64551 19.24387 12.35734 -0.000500 -0.050915 -0.016689 8.06544 0.52302 12.35734 0.000500 0.050915 -0.016689 7.97745 0.67003 16.73598 0.055247 0.006160 0.000587 3.73350 19.09687 16.73598 -0.055247 -0.006160 0.000587 2.76594 9.12597 20.34982 0.101857 0.062046 0.080802 8.94502 10.64093 20.34982 -0.101857 -0.062046 0.080802 9.14403 10.50609 8.60688 0.035174 -0.057342 0.011371 2.56692 9.26081 8.60688 -0.035174 0.057342 0.011371 8.36995 19.24755 8.82107 0.017469 0.054391 0.047187 3.34101 0.51935 8.82107 -0.017469 -0.054391 0.047187 3.04200 0.80688 20.36795 0.097187 -0.055484 -0.039611 8.66895 18.96001 20.36795 -0.097187 0.055484 -0.039611 7.31885 9.27775 16.73783 0.024916 0.008266 0.007038 4.39210 10.48915 16.73783 -0.024916 -0.008266 0.007038 4.36348 10.30020 12.27976 -0.049625 0.040929 0.062916 7.34747 9.46669 12.27976 0.049625 -0.040929 0.062916 5.15896 15.94562 9.46170 -0.050313 0.082389 0.018079 6.55200 3.82127 9.46170 0.050313 -0.082389 0.018079 6.64547 3.68817 19.80593 0.050534 -0.029943 0.000614 5.06548 16.07872 19.80593 -0.050534 0.029943 0.000614 4.15225 6.03390 17.53445 -0.020705 0.035199 0.014781 7.55871 13.73299 17.53445 0.020705 -0.035199 0.014781 7.84072 13.72482 11.57456 0.013072 -0.033824 -0.010136 3.87023 6.04207 11.57456 -0.013072 0.033824 -0.010136 8.48420 6.83346 6.65533 0.046634 -0.011551 0.027086 3.22675 12.93343 6.65533 -0.046634 0.011551 0.027086 9.81697 16.74706 14.26500 -0.060340 0.002973 0.012990 1.89398 3.01983 14.26500 0.060340 -0.002973 0.012990 3.95030 18.02938 6.24685 0.027701 0.047986 -0.009995 7.76066 1.73752 6.24685 -0.027701 -0.047986 -0.009995 3.24567 8.19411 14.44797 -0.059925 0.020025 0.016956 8.46528 11.57278 14.44797 0.059925 -0.020025 0.016956 4.61402 19.42403 6.54486 -0.029175 -0.010009 -0.031664 7.09693 0.34286 6.54486 0.029175 0.010009 -0.031664 3.61902 9.48565 15.25033 -0.036969 -0.007096 0.034078 8.09193 10.28125 15.25033 0.036969 0.007096 0.034078 7.92168 8.33325 6.29114 -0.004643 0.098871 0.032340 3.78927 11.43365 6.29114 0.004643 -0.098871 0.032340 9.19149 18.23649 14.42788 0.013838 -0.052335 0.018129 2.51946 1.53041 14.42788 -0.013838 0.052335 0.018129 8.34281 9.72737 6.87039 -0.008163 0.019521 0.031666 3.36814 10.03953 6.87039 0.008163 -0.019521 0.031666 9.40791 19.49497 15.36523 0.025201 0.008632 -0.029376 2.30305 0.27193 15.36523 -0.025201 -0.008632 -0.029376 8.71954 14.66769 8.89912 -0.026037 0.032459 0.010026 2.99141 5.09921 8.89912 0.026037 -0.032459 0.010026 3.27864 4.96679 20.26612 0.021140 -0.026815 -0.014279 8.43231 14.80010 20.26612 -0.021140 0.026815 -0.014279 7.71578 4.74736 16.90587 -0.011644 0.019747 0.001813 3.99517 15.01954 16.90587 0.011644 -0.019747 0.001813 4.32954 14.78640 11.99827 -0.030992 0.078855 0.019199 7.38142 4.98050 11.99827 0.030992 -0.078855 0.019199 8.02307 16.03045 8.51724 -0.001014 -0.016533 -0.012817 3.68789 3.73645 8.51724 0.001014 0.016533 -0.012817 4.40473 3.94291 20.74285 0.042869 -0.033640 0.048578 7.30622 15.82399 20.74285 -0.042869 0.033640 0.048578 6.83419 6.00188 16.50265 -0.011803 0.008417 0.008343 4.87676 13.76502 16.50265 0.011803 -0.008417 0.008343 5.11800 13.53233 12.55404 0.040591 -0.095465 0.144101 6.59295 6.23456 12.55404 -0.040591 0.095465 0.144101 3.40241 18.29442 12.48046 -0.002025 -0.056316 0.049143 8.30854 1.47248 12.48046 0.002025 0.056316 0.049143 8.84132 1.10967 16.91667 0.083560 -0.054487 0.045079 2.86964 18.65723 16.91667 -0.083560 0.054487 0.045079 2.32239 8.24255 20.43370 -0.096589 -0.114794 -0.049500 9.38856 11.52434 20.43370 0.096589 0.114794 -0.049500 10.05272 10.72529 8.91425 -0.009264 -0.011831 0.032636 1.65823 9.04161 8.91425 0.009264 0.011831 0.032636 4.13931 19.54015 13.16915 -0.074300 0.055128 0.010249 7.57164 0.22674 13.16915 0.074300 -0.055128 0.010249 7.38909 1.40853 16.46865 0.036386 -0.001955 0.013461 4.32187 18.35837 16.46865 -0.036386 0.001955 0.013461 3.61103 8.98046 20.85161 -0.021206 0.050738 -0.066682 8.09992 10.78644 20.85161 0.021206 -0.050738 -0.066682 8.82382 11.38960 8.31346 0.020106 0.045526 -0.021592 2.88713 8.37730 8.31346 -0.020106 -0.045526 -0.021592 7.49051 18.89847 9.07161 -0.053601 -0.026278 0.002597 4.22044 0.86843 9.07161 0.053601 0.026278 0.002597 3.70422 1.51712 20.32123 -0.041337 -0.004094 0.001553 8.00674 18.24978 20.32123 0.041337 0.004094 0.001553 6.45218 8.95195 17.07911 -0.069394 0.001003 0.013117 5.25878 10.81494 17.07911 0.069394 -0.001003 0.013117 4.83425 11.06586 12.66669 0.002952 0.049967 -0.033150 6.87670 8.70104 12.66669 -0.002952 -0.049967 -0.033150 8.74719 18.53219 8.25987 -0.029398 -0.059901 -0.065935 2.96376 1.23471 8.25987 0.029398 0.059901 -0.065935 2.20047 1.17132 20.78439 -0.037862 0.055305 0.026757 9.51048 18.59557 20.78439 0.037862 -0.055305 0.026757 7.75976 8.48779 16.36624 0.036941 -0.001109 -0.031688 3.95119 11.27911 16.36624 -0.036941 0.001109 -0.031688 3.90933 9.87469 13.06058 -0.040658 -0.045607 0.018255 7.80162 9.89221 13.06058 0.040658 0.045607 0.018255 4.90554 15.98826 8.51030 -0.018660 0.031962 0.017615 6.80541 3.77864 8.51030 0.018660 -0.031962 0.017615 7.11004 4.09874 20.55235 0.021160 -0.012666 -0.028296 4.60091 15.66816 20.55235 -0.021160 0.012666 -0.028296 3.89358 6.04439 16.58769 0.012750 0.003529 -0.000721 7.81737 13.72251 16.58769 -0.012750 -0.003529 -0.000721 7.92624 13.82736 12.56522 -0.007302 -0.004500 -0.005359 3.78471 5.93954 12.56522 0.007302 0.004500 -0.005359 5.02352 16.85056 9.82941 0.037027 -0.058998 -0.043878 6.68743 2.91633 9.82941 -0.037027 0.058998 -0.043878 7.14580 2.82755 19.63281 -0.025154 0.040194 0.000120 4.56515 16.93935 19.63281 0.025154 -0.040194 0.000120 4.21968 6.98122 17.83273 0.007214 -0.010819 -0.014477 7.49127 12.78567 17.83273 -0.007214 0.010819 -0.014477 8.26436 12.85085 11.37830 -0.029934 0.010953 0.003851 3.44660 6.91604 11.37830 0.029934 -0.010953 0.003851 8.19545 5.91725 6.41114 -0.014879 0.012996 0.010337 3.51550 13.84965 6.41114 0.014879 -0.012996 0.010337 9.30019 15.94097 14.51567 0.006563 -0.014916 0.022760 2.41076 3.82593 14.51567 -0.006563 0.014916 0.022760 9.46503 6.79861 6.78629 -0.008483 0.004192 0.006890 2.24592 12.96828 6.78629 0.008483 -0.004192 0.006890 10.68286 16.67279 14.75350 0.019344 0.008223 -0.003585 1.02809 3.09410 14.75350 -0.019344 -0.008223 -0.003585 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000003 -0.299906 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7817131516 eV energy without entropy= -1371.7817131516 energy(sigma->0) = -1371.78171315 d Force = 0.9512465E-02[ 0.489E-03, 0.185E-01] d Energy = 0.9467780E-02 0.447E-04 d Force =-0.6627672E+02[-0.662E+02,-0.663E+02] d Ewald =-0.6627673E+02 0.150E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5892720E-02 (-0.2461575E+00) number of electron 1120.0000064 magnetization augmentation part 70.0235611 magnetization free energy = -0.134991798392E+04 energy without entropy= -0.134991798392E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5165983E-02 (-0.5811997E-02) number of electron 1120.0000064 magnetization augmentation part 70.0246755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9692 0.9692 free energy = -0.134992314990E+04 energy without entropy= -0.134992314990E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3447825E-03 (-0.1416177E-03) number of electron 1120.0000064 magnetization augmentation part 70.0240802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5128 1.0278 1.9978 free energy = -0.134992280512E+04 energy without entropy= -0.134992280512E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5625558E-04 (-0.1132943E-03) number of electron 1120.0000064 magnetization augmentation part 70.0234872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 2.2432 0.9782 0.9782 free energy = -0.134992274886E+04 energy without entropy= -0.134992274886E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2788700E-05 (-0.2620865E-04) number of electron 1120.0000064 magnetization augmentation part 70.0234872 magnetization free energy = -0.134992275165E+04 energy without entropy= -0.134992275165E+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 -39.4866 2 -39.4866 3 -38.0824 4 -38.0824 5 -39.1945 6 -39.1945 7 -37.6218 8 -37.6218 9 -37.9483 10 -37.9483 11 -37.1645 12 -37.1645 13 -36.9330 14 -36.9330 15 -38.5081 16 -38.5081 17 -41.8284 18 -43.7816 19 -43.4787 20 -41.8882 21 -42.2905 22 -42.2905 23 -41.1348 24 -41.1348 25 -42.1898 26 -42.1898 27 -41.0841 28 -41.0841 29 -40.9148 30 -40.9148 31 -42.6122 32 -42.6122 33 -98.1552 34 -98.1552 35 -97.3806 36 -97.3806 37 -96.4649 38 -96.4649 39 -98.9135 40 -98.9135 41 -98.3309 42 -98.3309 43 -96.2495 44 -96.2495 45 -96.8635 46 -96.8635 47 -98.0920 48 -98.0920 49 -97.1458 50 -97.1458 51 -96.3076 52 -96.3076 53 -96.5208 54 -96.5208 55 -95.9073 56 -95.9073 57 -95.8789 58 -95.8789 59 -95.6496 60 -95.6496 61 -94.3608 62 -94.3608 63 -97.1725 64 -97.1725 65 -77.8417 66 -77.8417 67 -76.0460 68 -76.0460 69 -76.4117 70 -76.4117 71 -77.8278 72 -77.8278 73 -77.8091 74 -77.8091 75 -76.8298 76 -76.8298 77 -76.3397 78 -76.3397 79 -78.3343 80 -78.3343 81 -77.6350 82 -77.6350 83 -76.8993 84 -76.8993 85 -76.0988 86 -76.0988 87 -78.4445 88 -78.4445 89 -77.6315 90 -77.6315 91 -77.1007 92 -77.1007 93 -75.6624 94 -75.6624 95 -78.7060 96 -78.7060 97 -78.1975 98 -78.1975 99 -75.6176 100 -75.6176 101 -76.6266 102 -76.6266 103 -77.6245 104 -77.6245 105 -77.9223 106 -77.9223 107 -76.1589 108 -76.1589 109 -76.4661 110 -76.4661 111 -77.7942 112 -77.7942 113 -77.7474 114 -77.7474 115 -76.9635 116 -76.9635 117 -76.1859 118 -76.1859 119 -78.4690 120 -78.4690 121 -77.7150 122 -77.7150 123 -75.6666 124 -75.6666 125 -76.2054 126 -76.2054 127 -77.4196 128 -77.4196 129 -79.5984 130 -79.5984 131 -78.3478 132 -78.3478 133 -79.3578 134 -79.3578 135 -77.7110 136 -77.7110 137 -78.7488 138 -78.7488 139 -77.0575 140 -77.0575 141 -77.5663 142 -77.5663 143 -77.8602 144 -77.8602 145 -77.3601 146 -77.3601 147 -77.9466 148 -77.9466 149 -76.1167 150 -76.1167 151 -79.1111 152 -79.1111 153 -78.6485 154 -78.6485 155 -76.9042 156 -76.9042 157 -77.8305 158 -77.8305 159 -77.9450 160 -77.9450 161 -78.5542 162 -78.5542 163 -77.3497 164 -77.3497 165 -77.2027 166 -77.2027 167 -77.9938 168 -77.9938 169 -78.8542 170 -78.8542 171 -77.6239 172 -77.6239 173 -42.6184 174 -42.6184 175 -41.7335 176 -41.7335 177 -43.2261 178 -43.2261 179 -41.5366 180 -41.5366 181 -42.1997 182 -42.1997 183 -40.6537 184 -40.6537 185 -42.9367 186 -42.9367 187 -41.0971 188 -41.0971 189 -42.3375 190 -42.3375 191 -39.4640 192 -39.4640 193 -40.7684 194 -40.7684 195 -40.9004 196 -40.9004 197 -41.9283 198 -41.9283 199 -41.2068 200 -41.2068 201 -41.2720 202 -41.2720 203 -41.1852 204 -41.1852 205 -40.8315 206 -40.8315 207 -41.2398 208 -41.2398 209 -39.3876 210 -39.3876 211 -42.7097 212 -42.7097 213 -40.6810 214 -40.6810 215 -41.5398 216 -41.5398 217 -39.5317 218 -39.5317 219 -42.5571 220 -42.5571 221 -42.3672 222 -42.3672 223 -40.9670 224 -40.9670 225 -41.2432 226 -41.2432 227 -41.6316 228 -41.6316 229 -42.0780 230 -42.0780 231 -39.7845 232 -39.7845 233 -41.5128 234 -41.5128 235 -41.0863 236 -41.0863 237 -42.1257 238 -42.1257 239 -41.4838 240 -41.4838 241 -40.9126 242 -40.9126 243 -41.2443 244 -41.2443 245 -41.8986 246 -41.8986 247 -40.0867 248 -40.0867 249 -40.3463 250 -40.3463 251 -41.3843 252 -41.3843 253 -42.3480 254 -42.3480 255 -41.2192 256 -41.2192 257 -42.3589 258 -42.3589 259 -40.8778 260 -40.8778 E-fermi : -1.6251 XC(G=0): -5.0703 alpha+bet : -4.2727 Fermi energy: -1.6250879718 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2050 2.00000 2 -32.2050 2.00000 3 -31.9287 2.00000 4 -31.9286 2.00000 5 -31.2359 2.00000 6 -31.2359 2.00000 7 -30.7979 2.00000 8 -30.7979 2.00000 9 -30.6841 2.00000 10 -30.6841 2.00000 11 -30.3552 2.00000 12 -30.3552 2.00000 13 -29.8905 2.00000 14 -29.8905 2.00000 15 -29.6636 2.00000 16 -29.6636 2.00000 17 -27.3716 2.00000 18 -27.3273 2.00000 19 -26.7356 2.00000 20 -26.6918 2.00000 21 -26.5668 2.00000 22 -26.5118 2.00000 23 -26.5084 2.00000 24 -26.4379 2.00000 25 -25.8182 2.00000 26 -25.7464 2.00000 27 -25.2611 2.00000 28 -25.1881 2.00000 29 -24.8329 2.00000 30 -24.7786 2.00000 31 -24.6330 2.00000 32 -24.5892 2.00000 33 -24.1610 2.00000 34 -24.1379 2.00000 35 -24.0576 2.00000 36 -24.0240 2.00000 37 -23.8251 2.00000 38 -23.7386 2.00000 39 -23.4264 2.00000 40 -23.3859 2.00000 41 -23.3855 2.00000 42 -23.3538 2.00000 43 -23.3466 2.00000 44 -23.2935 2.00000 45 -23.2469 2.00000 46 -23.2199 2.00000 47 -23.1791 2.00000 48 -23.1770 2.00000 49 -23.1332 2.00000 50 -23.1154 2.00000 51 -23.0508 2.00000 52 -23.0433 2.00000 53 -23.0323 2.00000 54 -23.0120 2.00000 55 -22.7612 2.00000 56 -22.7386 2.00000 57 -22.7093 2.00000 58 -22.7058 2.00000 59 -22.6093 2.00000 60 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-0.003888 0.024680 3.04322 0.80793 20.36698 0.003818 -0.042512 -0.001898 8.66774 18.95896 20.36698 -0.003818 0.042512 -0.001898 7.31811 9.27696 16.73732 0.009031 0.017837 0.013294 4.39285 10.48993 16.73732 -0.009031 -0.017837 0.013294 4.36092 10.29958 12.28148 -0.053313 0.036200 0.074867 7.35003 9.46732 12.28148 0.053313 -0.036200 0.074867 5.15959 15.94739 9.46235 -0.049109 0.056803 -0.009503 6.55136 3.81950 9.46235 0.049109 -0.056803 -0.009503 6.64657 3.68743 19.80629 0.007565 0.015448 0.008838 5.06438 16.07947 19.80629 -0.007565 -0.015448 0.008838 4.15488 6.03492 17.53491 -0.031072 0.012073 0.006429 7.55607 13.73198 17.53491 0.031072 -0.012073 0.006429 7.84048 13.72544 11.57471 0.018995 -0.027872 0.028701 3.87048 6.04146 11.57471 -0.018995 0.027872 0.028701 8.48486 6.83308 6.65768 0.038717 -0.023217 0.022121 3.22609 12.93382 6.65768 -0.038717 0.023217 0.022121 9.81606 16.74616 14.26404 -0.046409 -0.000521 0.028360 1.89489 3.02074 14.26404 0.046409 0.000521 0.028360 3.95018 18.03100 6.24711 0.036662 0.019765 -0.007840 7.76077 1.73590 6.24711 -0.036662 -0.019765 -0.007840 3.24603 8.19202 14.45235 -0.058515 -0.006805 0.015863 8.46493 11.57488 14.45235 0.058515 0.006805 0.015863 4.61317 19.42585 6.54417 -0.010821 -0.005383 -0.024772 7.09779 0.34105 6.54417 0.010821 0.005383 -0.024772 3.61847 9.48646 15.25007 -0.038138 -0.012559 0.030041 8.09248 10.28043 15.25007 0.038138 0.012559 0.030041 7.92132 8.33456 6.29239 0.010663 0.043651 0.037621 3.78963 11.43233 6.29239 -0.010663 -0.043651 0.037621 9.19010 18.23469 14.42865 0.008672 -0.031076 0.014472 2.52085 1.53221 14.42865 -0.008672 0.031076 0.014472 8.34275 9.72798 6.87201 -0.013404 0.010415 0.025549 3.36820 10.03892 6.87201 0.013404 -0.010415 0.025549 9.40548 19.49310 15.36631 0.020881 0.010548 -0.038489 2.30547 0.27380 15.36631 -0.020881 -0.010548 -0.038489 8.71931 14.66715 8.89883 -0.015916 0.021946 0.004573 2.99164 5.09975 8.89883 0.015916 -0.021946 0.004573 3.27997 4.96695 20.26665 0.005089 -0.010794 -0.005491 8.43098 14.79995 20.26665 -0.005089 0.010794 -0.005491 7.71698 4.74825 16.90663 0.006172 0.003006 -0.009752 3.99397 15.01865 16.90663 -0.006172 -0.003006 -0.009752 4.32934 14.78875 11.99857 -0.001610 0.046769 -0.001027 7.38162 4.97815 11.99857 0.001610 -0.046769 -0.001027 8.02398 16.03048 8.51694 -0.000447 -0.025288 -0.003653 3.68697 3.73641 8.51694 0.000447 0.025288 -0.003653 4.40582 3.94276 20.74344 0.026207 -0.022152 0.021075 7.30513 15.82414 20.74344 -0.026207 0.022152 0.021075 6.83489 6.00227 16.50337 -0.009850 0.006149 0.008027 4.87606 13.76463 16.50337 0.009850 -0.006149 0.008027 5.11723 13.53194 12.55446 0.028052 -0.044539 0.056963 6.59372 6.23495 12.55446 -0.028052 0.044539 0.056963 3.40176 18.29144 12.47936 0.005046 -0.031476 0.045305 8.30919 1.47546 12.47936 -0.005046 0.031476 0.045305 8.84473 1.10379 16.91983 0.088614 -0.048953 0.044492 2.86622 18.66310 16.91983 -0.088614 0.048953 0.044492 2.32183 8.24048 20.43196 -0.062189 -0.050443 -0.055208 9.38912 11.52642 20.43196 0.062189 0.050443 -0.055208 10.05408 10.72184 8.91986 0.003553 -0.003637 0.032343 1.65688 9.04506 8.91986 -0.003553 0.003637 0.032343 4.13865 19.53836 13.16797 -0.087182 0.047822 -0.005508 7.57230 0.22854 13.16797 0.087182 -0.047822 -0.005508 7.39490 1.41089 16.47012 0.035773 0.001876 0.008043 4.31605 18.35600 16.47012 -0.035773 -0.001876 0.008043 3.61009 8.98075 20.84869 0.018630 0.044418 -0.037721 8.10086 10.78615 20.84869 -0.018630 -0.044418 -0.037721 8.83101 11.39277 8.31307 0.034651 0.009465 -0.007292 2.87994 8.37413 8.31307 -0.034651 -0.009465 -0.007292 7.48872 18.89757 9.07405 -0.015272 -0.009451 -0.006866 4.22223 0.86933 9.07405 0.015272 0.009451 -0.006866 3.70278 1.51987 20.32020 -0.018795 0.012763 -0.002651 8.00817 18.24703 20.32020 0.018795 -0.012763 -0.002651 6.45132 8.95223 17.08039 -0.057842 0.001667 0.007872 5.25963 10.81467 17.08039 0.057842 -0.001667 0.007872 4.82919 11.06585 12.67117 -0.004376 0.038343 -0.037670 6.88176 8.70104 12.67117 0.004376 -0.038343 -0.037670 8.74329 18.52926 8.25757 -0.051966 -0.014461 -0.028857 2.96766 1.23764 8.25757 0.051966 0.014461 -0.028857 2.19933 1.17275 20.78398 0.023271 0.022098 -0.007124 9.51163 18.59415 20.78398 -0.023271 -0.022098 -0.007124 7.75796 8.48660 16.36576 0.036961 -0.005882 -0.032633 3.95299 11.28030 16.36576 -0.036961 0.005882 -0.032633 3.90587 9.87095 13.06067 -0.026640 -0.035777 0.006280 7.80508 9.89594 13.06067 0.026640 0.035777 0.006280 4.90559 15.98975 8.51086 -0.016471 0.032289 0.028588 6.80536 3.77714 8.51086 0.016471 -0.032289 0.028588 7.11372 4.09870 20.55071 0.023479 -0.017410 -0.028570 4.59723 15.66820 20.55071 -0.023479 0.017410 -0.028570 3.89457 6.04485 16.58841 0.015833 0.007787 0.008449 7.81639 13.72205 16.58841 -0.015833 -0.007787 0.008449 7.92592 13.82736 12.56644 -0.011847 -0.007269 -0.041226 3.78504 5.93953 12.56644 0.011847 0.007269 -0.041226 5.02652 16.85229 9.82923 0.030586 -0.032169 -0.032214 6.68443 2.91461 9.82923 -0.030586 0.032169 -0.032214 7.14438 2.82719 19.63284 0.000256 0.006068 -0.006438 4.56657 16.93971 19.63284 -0.000256 -0.006068 -0.006438 4.22515 6.98199 17.83323 0.002375 0.001703 -0.018592 7.48581 12.78491 17.83323 -0.002375 -0.001703 -0.018592 8.26423 12.85161 11.37829 -0.030083 0.007493 0.002852 3.44672 6.91529 11.37829 0.030083 -0.007493 0.002852 8.19631 5.91677 6.41277 -0.010581 0.021603 0.013985 3.51464 13.85012 6.41277 0.010581 -0.021603 0.013985 9.29969 15.94030 14.51654 0.007007 -0.012948 0.020246 2.41126 3.82660 14.51654 -0.007007 0.012948 0.020246 9.46567 6.79923 6.78697 -0.000372 0.001360 0.008700 2.24528 12.96767 6.78697 0.000372 -0.001360 0.008700 10.68233 16.67306 14.75317 0.003148 0.009303 -0.013718 1.02862 3.09383 14.75317 -0.003148 -0.009303 -0.013718 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000003 -0.380779 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7945974889 eV energy without entropy= -1371.7945974889 energy(sigma->0) = -1371.79459749 d Force = 0.1283254E-01[ 0.931E-02, 0.164E-01] d Energy = 0.1288434E-01-0.518E-04 d Force =-0.3020062E+02[-0.302E+02,-0.302E+02] d Ewald =-0.3020062E+02-0.792E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012884 1 .order -0.012833 -0.016352 -0.009313 (g-gl).g = 0.503E-01 g.g = 0.613E-01 gl.gl = 0.907E-01 g(Force) = 0.613E-01 g(Stress)= 0.000E+00 ortho = 0.145E-02 gamma = 0.55377 trial = 0.26336 opt step = 0.61187 (harmonic = 0.61187) maximal distance =0.01670387 next E = -1371.800708 (d E = -0.01899) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4882143E-02 (-0.4300403E+00) number of electron 1120.0000042 magnetization augmentation part 70.0143667 magnetization free energy = -0.134991786672E+04 energy without entropy= -0.134991786672E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.9007984E-02 (-0.1016138E-01) number of electron 1120.0000042 magnetization augmentation part 70.0159191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9711 0.9711 free energy = -0.134992687470E+04 energy without entropy= -0.134992687470E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.6369365E-03 (-0.2457018E-03) number of electron 1120.0000042 magnetization augmentation part 70.0150041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5143 1.0249 2.0038 free energy = -0.134992623777E+04 energy without entropy= -0.134992623777E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1218198E-03 (-0.2073217E-03) number of electron 1120.0000042 magnetization augmentation part 70.0141637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 2.2260 0.9801 0.9801 free energy = -0.134992611595E+04 energy without entropy= -0.134992611595E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1377139E-04 (-0.4774380E-04) number of electron 1120.0000042 magnetization augmentation part 70.0141637 magnetization free energy = -0.134992610218E+04 energy without entropy= -0.134992610218E+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 -39.4811 2 -39.4811 3 -38.0808 4 -38.0808 5 -39.1981 6 -39.1981 7 -37.6264 8 -37.6264 9 -37.9435 10 -37.9435 11 -37.1722 12 -37.1722 13 -36.9390 14 -36.9390 15 -38.5019 16 -38.5019 17 -41.8083 18 -43.7770 19 -43.4675 20 -41.8889 21 -42.2778 22 -42.2778 23 -41.1507 24 -41.1507 25 -42.1793 26 -42.1793 27 -41.0944 28 -41.0944 29 -40.9075 30 -40.9075 31 -42.6007 32 -42.6007 33 -98.1510 34 -98.1510 35 -97.3833 36 -97.3833 37 -96.4785 38 -96.4785 39 -98.9060 40 -98.9060 41 -98.3220 42 -98.3220 43 -96.2572 44 -96.2572 45 -96.8673 46 -96.8673 47 -98.0914 48 -98.0914 49 -97.1396 50 -97.1396 51 -96.3104 52 -96.3104 53 -96.5226 54 -96.5226 55 -95.9134 56 -95.9134 57 -95.8784 58 -95.8784 59 -95.6486 60 -95.6486 61 -94.3680 62 -94.3680 63 -97.1721 64 -97.1721 65 -77.8251 66 -77.8251 67 -76.0537 68 -76.0537 69 -76.4071 70 -76.4071 71 -77.8275 72 -77.8275 73 -77.8096 74 -77.8096 75 -76.8458 76 -76.8458 77 -76.3481 78 -76.3481 79 -78.3170 80 -78.3170 81 -77.6314 82 -77.6314 83 -76.9042 84 -76.9042 85 -76.0861 86 -76.0861 87 -78.4380 88 -78.4380 89 -77.6261 90 -77.6261 91 -77.0840 92 -77.0840 93 -75.6669 94 -75.6669 95 -78.6979 96 -78.6979 97 -78.2015 98 -78.2015 99 -75.6318 100 -75.6318 101 -76.6369 102 -76.6369 103 -77.6311 104 -77.6311 105 -77.8984 106 -77.8984 107 -76.1759 108 -76.1759 109 -76.4583 110 -76.4583 111 -77.7840 112 -77.7840 113 -77.7365 114 -77.7365 115 -76.9659 116 -76.9659 117 -76.2271 118 -76.2271 119 -78.4657 120 -78.4657 121 -77.7126 122 -77.7126 123 -75.6653 124 -75.6653 125 -76.2166 126 -76.2166 127 -77.4196 128 -77.4196 129 -79.5915 130 -79.5915 131 -78.3448 132 -78.3448 133 -79.3594 134 -79.3594 135 -77.6992 136 -77.6992 137 -78.7448 138 -78.7448 139 -77.0723 140 -77.0723 141 -77.5769 142 -77.5769 143 -77.8417 144 -77.8417 145 -77.3498 146 -77.3498 147 -77.9500 148 -77.9500 149 -76.1089 150 -76.1089 151 -79.0921 152 -79.0921 153 -78.6315 154 -78.6315 155 -76.9072 156 -76.9072 157 -77.8298 158 -77.8298 159 -77.9294 160 -77.9294 161 -78.5437 162 -78.5437 163 -77.3660 164 -77.3660 165 -77.2063 166 -77.2063 167 -77.9848 168 -77.9848 169 -78.8486 170 -78.8486 171 -77.6234 172 -77.6234 173 -42.6241 174 -42.6241 175 -41.7373 176 -41.7373 177 -43.2266 178 -43.2266 179 -41.5339 180 -41.5339 181 -42.2274 182 -42.2274 183 -40.6362 184 -40.6362 185 -42.9308 186 -42.9308 187 -41.0877 188 -41.0877 189 -42.3379 190 -42.3379 191 -39.4889 192 -39.4889 193 -40.7856 194 -40.7856 195 -40.8663 196 -40.8663 197 -41.9228 198 -41.9228 199 -41.2085 200 -41.2085 201 -41.2829 202 -41.2829 203 -41.1339 204 -41.1339 205 -40.8097 206 -40.8097 207 -41.2455 208 -41.2455 209 -39.3559 210 -39.3559 211 -42.6987 212 -42.6987 213 -40.6687 214 -40.6687 215 -41.5426 216 -41.5426 217 -39.5436 218 -39.5436 219 -42.5197 220 -42.5197 221 -42.3370 222 -42.3370 223 -40.9803 224 -40.9803 225 -41.2360 226 -41.2360 227 -41.6102 228 -41.6102 229 -42.0394 230 -42.0394 231 -39.7590 232 -39.7590 233 -41.5175 234 -41.5175 235 -41.0680 236 -41.0680 237 -42.1127 238 -42.1127 239 -41.4967 240 -41.4967 241 -40.9146 242 -40.9146 243 -41.2236 244 -41.2236 245 -41.8983 246 -41.8983 247 -40.1235 248 -40.1235 249 -40.3477 250 -40.3477 251 -41.3759 252 -41.3759 253 -42.3415 254 -42.3415 255 -41.2181 256 -41.2181 257 -42.3601 258 -42.3601 259 -40.8694 260 -40.8694 E-fermi : -1.6234 XC(G=0): -5.0678 alpha+bet : -4.2727 Fermi energy: -1.6233915647 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1996 2.00000 2 -32.1996 2.00000 3 -31.9318 2.00000 4 -31.9318 2.00000 5 -31.2299 2.00000 6 -31.2299 2.00000 7 -30.7963 2.00000 8 -30.7963 2.00000 9 -30.6793 2.00000 10 -30.6793 2.00000 11 -30.3596 2.00000 12 -30.3596 2.00000 13 -29.8981 2.00000 14 -29.8981 2.00000 15 -29.6696 2.00000 16 -29.6696 2.00000 17 -27.3571 2.00000 18 -27.3128 2.00000 19 -26.7212 2.00000 20 -26.6774 2.00000 21 -26.5587 2.00000 22 -26.5061 2.00000 23 -26.5033 2.00000 24 -26.4351 2.00000 25 -25.8158 2.00000 26 -25.7438 2.00000 27 -25.2554 2.00000 28 -25.1826 2.00000 29 -24.8233 2.00000 30 -24.7696 2.00000 31 -24.6524 2.00000 32 -24.6087 2.00000 33 -24.1607 2.00000 34 -24.1377 2.00000 35 -24.0604 2.00000 36 -24.0280 2.00000 37 -23.8076 2.00000 38 -23.7178 2.00000 39 -23.4008 2.00000 40 -23.3817 2.00000 41 -23.3771 2.00000 42 -23.3502 2.00000 43 -23.3433 2.00000 44 -23.2641 2.00000 45 -23.2365 2.00000 46 -23.2094 2.00000 47 -23.1672 2.00000 48 -23.1585 2.00000 49 -23.1260 2.00000 50 -23.1049 2.00000 51 -23.0418 2.00000 52 -23.0358 2.00000 53 -23.0292 2.00000 54 -23.0093 2.00000 55 -22.7587 2.00000 56 -22.7353 2.00000 57 -22.6955 2.00000 58 -22.6920 2.00000 59 -22.5980 2.00000 60 -22.5790 2.00000 61 -22.5579 2.00000 62 -22.5470 2.00000 63 -22.5256 2.00000 64 -22.4899 2.00000 65 -22.4861 2.00000 66 -22.4722 2.00000 67 -22.4622 2.00000 68 -22.4332 2.00000 69 -22.4302 2.00000 70 -22.4166 2.00000 71 -22.4060 2.00000 72 -22.3957 2.00000 73 -22.3760 2.00000 74 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-0.023050 0.019257 4.35753 10.29875 12.28376 -0.064762 0.044650 0.084423 7.35343 9.46814 12.28376 0.064762 -0.044650 0.084423 5.16043 15.94974 9.46322 -0.040921 0.026479 -0.040685 6.55053 3.81716 9.46322 0.040921 -0.026479 -0.040685 6.64803 3.68644 19.80677 -0.037672 0.080718 0.018508 5.06293 16.08045 19.80677 0.037672 -0.080718 0.018508 4.15837 6.03626 17.53551 -0.036999 -0.008718 -0.005835 7.55258 13.73064 17.53551 0.036999 0.008718 -0.005835 7.84015 13.72625 11.57490 0.031379 -0.025743 0.077673 3.87081 6.04065 11.57490 -0.031379 0.025743 0.077673 8.48573 6.83257 6.66081 0.022963 -0.041005 0.018169 3.22522 12.93433 6.66081 -0.022963 0.041005 0.018169 9.81486 16.74497 14.26278 -0.010036 -0.008773 0.054423 1.89609 3.02193 14.26278 0.010036 0.008773 0.054423 3.95004 18.03314 6.24746 0.048702 -0.018285 -0.005348 7.76092 1.73376 6.24746 -0.048702 0.018285 -0.005348 3.24649 8.18924 14.45815 -0.056510 -0.040665 0.013451 8.46446 11.57766 14.45815 0.056510 0.040665 0.013451 4.61204 19.42825 6.54325 0.013574 0.000693 -0.016075 7.09891 0.33865 6.54325 -0.013574 -0.000693 -0.016075 3.61774 9.48755 15.24973 -0.039873 -0.020233 0.023807 8.09321 10.27935 15.24973 0.039873 0.020233 0.023807 7.92086 8.33631 6.29404 0.031495 -0.031939 0.044078 3.79010 11.43059 6.29404 -0.031495 0.031939 0.044078 9.18827 18.23231 14.42967 0.001425 -0.003786 0.009155 2.52268 1.53459 14.42967 -0.001425 0.003786 0.009155 8.34267 9.72878 6.87415 -0.019646 -0.001527 0.017973 3.36828 10.03811 6.87415 0.019646 0.001527 0.017973 9.40227 19.49063 15.36774 0.015671 0.013094 -0.050760 2.30868 0.27627 15.36774 -0.015671 -0.013094 -0.050760 8.71900 14.66643 8.89845 -0.002603 0.008145 -0.003186 2.99195 5.10047 8.89845 0.002603 -0.008145 -0.003186 3.28173 4.96715 20.26735 -0.018339 0.012877 0.006275 8.42922 14.79975 20.26735 0.018339 -0.012877 0.006275 7.71858 4.74943 16.90762 0.029789 -0.019013 -0.025722 3.99237 15.01746 16.90762 -0.029789 0.019013 -0.025722 4.32907 14.79185 11.99896 0.036490 0.005668 -0.028768 7.38188 4.97505 11.99896 -0.036490 -0.005668 -0.028768 8.02519 16.03054 8.51656 0.000337 -0.036871 0.008026 3.68576 3.73636 8.51656 -0.000337 0.036871 0.008026 4.40726 3.94256 20.74423 0.004526 -0.006746 -0.015051 7.30369 15.82434 20.74423 -0.004526 0.006746 -0.015051 6.83582 6.00278 16.50433 -0.007540 0.003649 0.006877 4.87514 13.76411 16.50433 0.007540 -0.003649 0.006877 5.11622 13.53143 12.55502 0.012574 0.020937 -0.055255 6.59473 6.23547 12.55502 -0.012574 -0.020937 -0.055255 3.40090 18.28749 12.47791 0.014174 0.001558 0.040037 8.31005 1.47941 12.47791 -0.014174 -0.001558 0.040037 8.84926 1.09602 16.92402 0.092639 -0.042854 0.042726 2.86169 18.67088 16.92402 -0.092639 0.042854 0.042726 2.32109 8.23773 20.42965 -0.017294 0.034730 -0.063622 9.38986 11.52917 20.42965 0.017294 -0.034730 -0.063622 10.05587 10.71727 8.92729 0.019626 0.006992 0.030943 1.65508 9.04963 8.92729 -0.019626 -0.006992 0.030943 4.13778 19.53598 13.16641 -0.104045 0.038245 -0.026202 7.57317 0.23092 13.16641 0.104045 -0.038245 -0.026202 7.40260 1.41402 16.47207 0.037223 0.004811 0.000736 4.30836 18.35288 16.47207 -0.037223 -0.004811 0.000736 3.60884 8.98113 20.84482 0.071140 0.036243 -0.000949 8.10211 10.78577 20.84482 -0.071140 -0.036243 -0.000949 8.84053 11.39696 8.31255 0.053200 -0.038553 0.011728 2.87042 8.36994 8.31255 -0.053200 0.038553 0.011728 7.48634 18.89638 9.07729 0.034493 0.012377 -0.019420 4.22461 0.87052 9.07729 -0.034493 -0.012377 -0.019420 3.70088 1.52351 20.31883 0.010563 0.035535 -0.008921 8.01008 18.24338 20.31883 -0.010563 -0.035535 -0.008921 6.45019 8.95260 17.08209 -0.041822 0.002509 0.000501 5.26076 10.81430 17.08209 0.041822 -0.002509 0.000501 4.82250 11.06585 12.67710 -0.014302 0.022752 -0.044698 6.88845 8.70104 12.67710 0.014302 -0.022752 -0.044698 8.73812 18.52537 8.25454 -0.081070 0.044264 0.018970 2.97283 1.24152 8.25454 0.081070 -0.044264 0.018970 2.19780 1.17463 20.78344 0.100868 -0.019905 -0.051008 9.51315 18.59227 20.78344 -0.100868 0.019905 -0.051008 7.75558 8.48503 16.36512 0.037091 -0.012345 -0.034412 3.95537 11.28187 16.36512 -0.037091 0.012345 -0.034412 3.90130 9.86601 13.06080 -0.007705 -0.022326 -0.010413 7.80966 9.90089 13.06080 0.007705 0.022326 -0.010413 4.90565 15.99173 8.51159 -0.013823 0.032827 0.042317 6.80530 3.77517 8.51159 0.013823 -0.032827 0.042317 7.11858 4.09865 20.54854 0.026016 -0.023424 -0.030313 4.59237 15.66825 20.54854 -0.026016 0.023424 -0.030313 3.89587 6.04546 16.58937 0.020127 0.013643 0.020251 7.81508 13.72144 16.58937 -0.020127 -0.013643 0.020251 7.92548 13.82738 12.56806 -0.017704 -0.010571 -0.089331 3.78547 5.93952 12.56806 0.017704 0.010571 -0.089331 5.03050 16.85457 9.82899 0.022516 0.002643 -0.017497 6.68045 2.91233 9.82899 -0.022516 -0.002643 -0.017497 7.14251 2.82671 19.63289 0.034030 -0.039523 -0.016005 4.56845 16.94018 19.63289 -0.034030 0.039523 -0.016005 4.23238 6.98300 17.83389 -0.003865 0.019540 -0.023819 7.47857 12.78389 17.83389 0.003865 -0.019540 -0.023819 8.26407 12.85261 11.37827 -0.030041 0.003161 0.000896 3.44688 6.91428 11.37827 0.030041 -0.003161 0.000896 8.19745 5.91615 6.41493 -0.004811 0.033115 0.018168 3.51350 13.85075 6.41493 0.004811 -0.033115 0.018168 9.29904 15.93942 14.51770 0.007610 -0.009794 0.016135 2.41191 3.82748 14.51770 -0.007610 0.009794 0.016135 9.46651 6.80005 6.78788 0.009922 -0.002232 0.010530 2.24444 12.96685 6.78788 -0.009922 0.002232 0.010530 10.68163 16.67342 14.75273 -0.018585 0.010711 -0.027926 1.02932 3.09348 14.75273 0.018585 -0.010711 -0.027926 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000003 -0.328352 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8008129144 eV energy without entropy= -1371.8008129144 energy(sigma->0) = -1371.80081291 d Force = 0.6297758E-02[ 0.271E-03, 0.123E-01] d Energy = 0.6215425E-02 0.823E-04 d Force =-0.3997197E+02[-0.400E+02,-0.400E+02] d Ewald =-0.3997195E+02-0.171E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5792737E-02 (-0.3304126E+00) number of electron 1120.0000022 magnetization augmentation part 70.0215433 magnetization free energy = -0.134993190868E+04 energy without entropy= -0.134993190868E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.6829779E-02 (-0.7714199E-02) number of electron 1120.0000022 magnetization augmentation part 70.0175671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9919 0.9919 free energy = -0.134993873846E+04 energy without entropy= -0.134993873846E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3953736E-03 (-0.1870793E-03) number of electron 1120.0000022 magnetization augmentation part 70.0200684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4048 1.0302 1.7794 free energy = -0.134993834309E+04 energy without entropy= -0.134993834309E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.6239075E-04 (-0.1272631E-03) number of electron 1120.0000022 magnetization augmentation part 70.0220422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3375 2.0767 0.9679 0.9679 free energy = -0.134993828070E+04 energy without entropy= -0.134993828070E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.8600007E-05 (-0.2193009E-04) number of electron 1120.0000022 magnetization augmentation part 70.0220422 magnetization free energy = -0.134993827210E+04 energy without entropy= -0.134993827210E+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 -39.4787 2 -39.4787 3 -38.0839 4 -38.0839 5 -39.1992 6 -39.1992 7 -37.6308 8 -37.6308 9 -37.9459 10 -37.9459 11 -37.1794 12 -37.1794 13 -36.9424 14 -36.9424 15 -38.5009 16 -38.5009 17 -41.8043 18 -43.7737 19 -43.4394 20 -41.8857 21 -42.2818 22 -42.2818 23 -41.1494 24 -41.1494 25 -42.1796 26 -42.1796 27 -41.0956 28 -41.0956 29 -40.9175 30 -40.9175 31 -42.6027 32 -42.6027 33 -98.1487 34 -98.1487 35 -97.3810 36 -97.3810 37 -96.4834 38 -96.4834 39 -98.9033 40 -98.9033 41 -98.3145 42 -98.3145 43 -96.2609 44 -96.2609 45 -96.8697 46 -96.8697 47 -98.0933 48 -98.0933 49 -97.1351 50 -97.1351 51 -96.3129 52 -96.3129 53 -96.5223 54 -96.5223 55 -95.9171 56 -95.9171 57 -95.8828 58 -95.8828 59 -95.6497 60 -95.6497 61 -94.3717 62 -94.3717 63 -97.1757 64 -97.1757 65 -77.8152 66 -77.8152 67 -76.0586 68 -76.0586 69 -76.4095 70 -76.4095 71 -77.8297 72 -77.8297 73 -77.8086 74 -77.8086 75 -76.8368 76 -76.8368 77 -76.3560 78 -76.3560 79 -78.3285 80 -78.3285 81 -77.6234 82 -77.6234 83 -76.9018 84 -76.9018 85 -76.1054 86 -76.1054 87 -78.4258 88 -78.4258 89 -77.6248 90 -77.6248 91 -77.0901 92 -77.0901 93 -75.6874 94 -75.6874 95 -78.6916 96 -78.6916 97 -78.1864 98 -78.1864 99 -75.6283 100 -75.6283 101 -76.6403 102 -76.6403 103 -77.6230 104 -77.6230 105 -77.8998 106 -77.8998 107 -76.1775 108 -76.1775 109 -76.4613 110 -76.4613 111 -77.7969 112 -77.7969 113 -77.7442 114 -77.7442 115 -76.9662 116 -76.9662 117 -76.2067 118 -76.2067 119 -78.4657 120 -78.4657 121 -77.7101 122 -77.7101 123 -75.6768 124 -75.6768 125 -76.2230 126 -76.2230 127 -77.4242 128 -77.4242 129 -79.5809 130 -79.5809 131 -78.3424 132 -78.3424 133 -79.3610 134 -79.3610 135 -77.6948 136 -77.6948 137 -78.7489 138 -78.7489 139 -77.0726 140 -77.0726 141 -77.5796 142 -77.5796 143 -77.8374 144 -77.8374 145 -77.3508 146 -77.3508 147 -77.9496 148 -77.9496 149 -76.1090 150 -76.1090 151 -79.0862 152 -79.0862 153 -78.6213 154 -78.6213 155 -76.9079 156 -76.9079 157 -77.8349 158 -77.8349 159 -77.9204 160 -77.9204 161 -78.5445 162 -78.5445 163 -77.3639 164 -77.3639 165 -77.2056 166 -77.2056 167 -77.9961 168 -77.9961 169 -78.8498 170 -78.8498 171 -77.6279 172 -77.6279 173 -42.6129 174 -42.6129 175 -41.7336 176 -41.7336 177 -43.2176 178 -43.2176 179 -41.5384 180 -41.5384 181 -42.2381 182 -42.2381 183 -40.6269 184 -40.6269 185 -42.9303 186 -42.9303 187 -41.0869 188 -41.0869 189 -42.3458 190 -42.3458 191 -39.4901 192 -39.4901 193 -40.7832 194 -40.7832 195 -40.8511 196 -40.8511 197 -41.9319 198 -41.9319 199 -41.2080 200 -41.2080 201 -41.2890 202 -41.2890 203 -41.1190 204 -41.1190 205 -40.8095 206 -40.8095 207 -41.2427 208 -41.2427 209 -39.3545 210 -39.3545 211 -42.6893 212 -42.6893 213 -40.6779 214 -40.6779 215 -41.5402 216 -41.5402 217 -39.5462 218 -39.5462 219 -42.5093 220 -42.5093 221 -42.3301 222 -42.3301 223 -40.9669 224 -40.9669 225 -41.2305 226 -41.2305 227 -41.6027 228 -41.6027 229 -42.0262 230 -42.0262 231 -39.7640 232 -39.7640 233 -41.5138 234 -41.5138 235 -41.0655 236 -41.0655 237 -42.1219 238 -42.1219 239 -41.5043 240 -41.5043 241 -40.9204 242 -40.9204 243 -41.2438 244 -41.2438 245 -41.9104 246 -41.9104 247 -40.1214 248 -40.1214 249 -40.3442 250 -40.3442 251 -41.3924 252 -41.3924 253 -42.3497 254 -42.3497 255 -41.2234 256 -41.2234 257 -42.3684 258 -42.3684 259 -40.8737 260 -40.8737 E-fermi : -1.6230 XC(G=0): -5.0697 alpha+bet : -4.2727 Fermi energy: -1.6229688905 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1973 2.00000 2 -32.1973 2.00000 3 -31.9328 2.00000 4 -31.9327 2.00000 5 -31.2288 2.00000 6 -31.2288 2.00000 7 -30.7993 2.00000 8 -30.7993 2.00000 9 -30.6816 2.00000 10 -30.6816 2.00000 11 -30.3640 2.00000 12 -30.3639 2.00000 13 -29.9051 2.00000 14 -29.9051 2.00000 15 -29.6732 2.00000 16 -29.6732 2.00000 17 -27.3585 2.00000 18 -27.3143 2.00000 19 -26.7182 2.00000 20 -26.6742 2.00000 21 -26.5643 2.00000 22 -26.5130 2.00000 23 -26.5089 2.00000 24 -26.4418 2.00000 25 -25.8188 2.00000 26 -25.7472 2.00000 27 -25.2639 2.00000 28 -25.1911 2.00000 29 -24.8316 2.00000 30 -24.7770 2.00000 31 -24.6578 2.00000 32 -24.6144 2.00000 33 -24.1501 2.00000 34 -24.1269 2.00000 35 -24.0627 2.00000 36 -24.0306 2.00000 37 -23.8023 2.00000 38 -23.7107 2.00000 39 -23.3996 2.00000 40 -23.3889 2.00000 41 -23.3761 2.00000 42 -23.3558 2.00000 43 -23.3489 2.00000 44 -23.2560 2.00000 45 -23.2423 2.00000 46 -23.2153 2.00000 47 -23.1758 2.00000 48 -23.1696 2.00000 49 -23.1189 2.00000 50 -23.1045 2.00000 51 -23.0353 2.00000 52 -23.0317 2.00000 53 -23.0275 2.00000 54 -23.0079 2.00000 55 -22.7542 2.00000 56 -22.7299 2.00000 57 -22.7093 2.00000 58 -22.7057 2.00000 59 -22.5882 2.00000 60 -22.5720 2.00000 61 -22.5538 2.00000 62 -22.5509 2.00000 63 -22.5312 2.00000 64 -22.4858 2.00000 65 -22.4849 2.00000 66 -22.4664 2.00000 67 -22.4608 2.00000 68 -22.4244 2.00000 69 -22.4226 2.00000 70 -22.4066 2.00000 71 -22.4005 2.00000 72 -22.3899 2.00000 73 -22.3767 2.00000 74 -22.3692 2.00000 75 -22.3429 2.00000 76 -22.3170 2.00000 77 -22.3054 2.00000 78 -22.2788 2.00000 79 -22.2622 2.00000 80 -22.2586 2.00000 81 -22.2317 2.00000 82 -22.2271 2.00000 83 -22.2249 2.00000 84 -22.2242 2.00000 85 -22.1773 2.00000 86 -22.1544 2.00000 87 -22.0954 2.00000 88 -22.0801 2.00000 89 -22.0325 2.00000 90 -22.0313 2.00000 91 -21.8699 2.00000 92 -21.8663 2.00000 93 -21.8660 2.00000 94 -21.8309 2.00000 95 -21.6623 2.00000 96 -21.6558 2.00000 97 -21.6348 2.00000 98 -21.6183 2.00000 99 -21.5681 2.00000 100 -21.5646 2.00000 101 -21.5275 2.00000 102 -21.5226 2.00000 103 -21.5007 2.00000 104 -21.4532 2.00000 105 -21.1249 2.00000 106 -21.1157 2.00000 107 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-0.067798 -0.009323 3.34368 0.52687 8.82526 0.031454 0.067798 -0.009323 3.04460 0.81018 20.36529 -0.066077 0.028393 0.043839 8.66635 18.95671 20.36529 0.066077 -0.028393 0.043839 7.31619 9.27539 16.73636 -0.010606 -0.004062 0.014920 4.39476 10.49151 16.73636 0.010606 0.004062 0.014920 4.35382 10.29868 12.28681 -0.063272 0.030962 0.021899 7.35713 9.46822 12.28681 0.063272 -0.030962 0.021899 5.16056 15.95205 9.46337 -0.005835 -0.019532 -0.027733 6.55039 3.81485 9.46337 0.005835 0.019532 -0.027733 6.64872 3.68674 19.80742 -0.045367 0.053692 -0.007628 5.06224 16.08016 19.80742 0.045367 -0.053692 -0.007628 4.16076 6.03725 17.53593 -0.028389 -0.005706 0.012913 7.55020 13.72964 17.53593 0.028389 0.005706 0.012913 7.84030 13.72657 11.57613 0.025048 -0.013738 0.027294 3.87065 6.04032 11.57613 -0.025048 0.013738 0.027294 8.48677 6.83158 6.66365 0.009955 -0.024609 0.015755 3.22418 12.93532 6.66365 -0.009955 0.024609 0.015755 9.81373 16.74386 14.26247 -0.006111 -0.000228 0.049082 1.89722 3.02304 14.26247 0.006111 0.000228 0.049082 3.95058 18.03467 6.24767 0.041580 -0.006132 -0.007554 7.76037 1.73223 6.24767 -0.041580 0.006132 -0.007554 3.24611 8.18638 14.46314 -0.056434 -0.037093 0.013407 8.46485 11.58052 14.46314 0.056434 0.037093 0.013407 4.61129 19.43025 6.54226 0.008726 0.003255 -0.018729 7.09966 0.33664 6.54226 -0.008726 -0.003255 -0.018729 3.61659 9.48817 15.24978 -0.031471 -0.022121 0.030936 8.09437 10.27873 15.24978 0.031471 0.022121 0.030936 7.92090 8.33732 6.29602 0.034673 -0.050557 0.045387 3.79005 11.42958 6.29602 -0.034673 0.050557 0.045387 9.18677 18.23028 14.43064 -0.004625 0.016356 0.005153 2.52418 1.53662 14.43064 0.004625 -0.016356 0.005153 8.34233 9.72943 6.87618 -0.019922 -0.002941 0.017076 3.36862 10.03747 6.87618 0.019922 0.002941 0.017076 9.39982 19.48875 15.36823 0.017428 0.017923 -0.048651 2.31113 0.27814 15.36823 -0.017428 -0.017923 -0.048651 8.71871 14.66595 8.89809 0.011221 -0.004984 -0.011583 2.99224 5.10095 8.89809 -0.011221 0.004984 -0.011583 3.28294 4.96749 20.26801 -0.012862 0.008335 0.004008 8.42801 14.79941 20.26801 0.012862 -0.008335 0.004008 7.72031 4.75015 16.90810 0.016937 -0.009489 -0.022361 3.99064 15.01674 16.90810 -0.016937 0.009489 -0.022361 4.32935 14.79450 11.99890 0.056082 -0.021704 -0.039892 7.38160 4.97240 11.99890 -0.056082 0.021704 -0.039892 8.02620 16.03007 8.51635 -0.000065 -0.023576 -0.003720 3.68475 3.73683 8.51635 0.000065 0.023576 -0.003720 4.40852 3.94230 20.74468 0.004660 -0.002984 -0.018929 7.30243 15.82460 20.74468 -0.004660 0.002984 -0.018929 6.83648 6.00326 16.50521 -0.007408 0.003070 0.007044 4.87447 13.76364 16.50521 0.007408 -0.003070 0.007044 5.11555 13.53129 12.55472 0.005599 0.042594 -0.088603 6.59541 6.23561 12.55472 -0.005599 -0.042594 -0.088603 3.40038 18.28423 12.47725 0.015042 -0.004305 0.043744 8.31057 1.48267 12.47725 -0.015042 0.004305 0.043744 8.85429 1.08898 16.92809 0.078927 -0.041218 0.039885 2.85667 18.67791 16.92809 -0.078927 0.041218 0.039885 2.32024 8.23593 20.42686 -0.006856 0.034174 -0.056145 9.39071 11.53097 20.42686 0.006856 -0.034174 -0.056145 10.05763 10.71358 8.93387 0.003859 0.007813 0.018349 1.65332 9.05332 8.93387 -0.003859 -0.007813 0.018349 4.13563 19.53453 13.16476 -0.093851 0.038062 -0.006718 7.57532 0.23237 13.16476 0.093851 -0.038062 -0.006718 7.40949 1.41668 16.47370 0.057027 -0.004948 0.004111 4.30146 18.35022 16.47370 -0.057027 0.004948 0.004111 3.60878 8.98194 20.84160 0.058298 0.024105 0.005366 8.10217 10.78495 20.84160 -0.058298 -0.024105 0.005366 8.84915 11.39990 8.31228 0.051311 -0.036294 0.010137 2.86180 8.36700 8.31228 -0.051311 0.036294 0.010137 7.48485 18.89556 9.07970 0.023683 0.010292 -0.013305 4.22610 0.87134 9.07970 -0.023683 -0.010292 -0.013305 3.69944 1.52702 20.31758 -0.021726 -0.009448 -0.010212 8.01151 18.23987 20.31758 0.021726 0.009448 -0.010212 6.44868 8.95293 17.08350 -0.015437 0.005636 -0.011726 5.26227 10.81396 17.08350 0.015437 -0.005636 -0.011726 4.81675 11.06617 12.68141 -0.015574 0.025194 -0.031366 6.89420 8.70073 12.68141 0.015574 -0.025194 -0.031366 8.73272 18.52276 8.25228 -0.077276 0.046803 0.022164 2.97823 1.24414 8.25228 0.077276 -0.046803 0.022164 2.19793 1.17592 20.78229 0.083690 -0.020949 -0.041762 9.51302 18.59098 20.78229 -0.083690 0.020949 -0.041762 7.75412 8.48355 16.36412 0.016181 0.015519 -0.020854 3.95683 11.28334 16.36412 -0.016181 -0.015519 -0.020854 3.89739 9.86160 13.06076 -0.003489 -0.014937 0.008800 7.81356 9.90530 13.06076 0.003489 0.014937 0.008800 4.90552 15.99382 8.51279 -0.024422 0.034536 0.004618 6.80543 3.77308 8.51279 0.024422 -0.034536 0.004618 7.12297 4.09828 20.54633 0.039452 -0.006421 -0.005243 4.58798 15.66861 20.54633 -0.039452 0.006421 -0.005243 3.89724 6.04616 16.59044 0.016593 0.016733 0.007015 7.81372 13.72074 16.59044 -0.016593 -0.016733 0.007015 7.92488 13.82724 12.56817 -0.013851 -0.008880 -0.047182 3.78607 5.93966 12.56817 0.013851 0.008880 -0.047182 5.03411 16.85649 9.82855 0.015690 0.042785 -0.000816 6.67684 2.91040 9.82855 -0.015690 -0.042785 -0.000816 7.14142 2.82577 19.63270 0.028510 -0.029472 -0.014916 4.56954 16.94112 19.63270 -0.028510 0.029472 -0.014916 4.23833 6.98411 17.83411 -0.006277 0.014743 -0.026585 7.47262 12.78278 17.83411 0.006277 -0.014743 -0.026585 8.26352 12.85349 11.37827 -0.022771 -0.011816 0.002003 3.44743 6.91341 11.37827 0.022771 0.011816 0.002003 8.19833 5.91608 6.41698 -0.007002 0.011053 0.012357 3.51263 13.85082 6.41698 0.007002 -0.011053 0.012357 9.29860 15.93856 14.51888 0.003971 -0.016088 0.016942 2.41235 3.82834 14.51888 -0.003971 0.016088 0.016942 9.46735 6.80069 6.78878 0.025678 -0.008908 0.012169 2.24360 12.96620 6.78878 -0.025678 0.008908 0.012169 10.68080 16.67386 14.75198 -0.017228 0.008660 -0.026596 1.03016 3.09304 14.75198 0.017228 -0.008660 -0.026596 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000003 -0.320518 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8149042247 eV energy without entropy= -1371.8149042247 energy(sigma->0) = -1371.81490422 d Force = 0.1408542E-01[ 0.107E-01, 0.175E-01] d Energy = 0.1409131E-01-0.589E-05 d Force =-0.4356876E+02[-0.436E+02,-0.436E+02] d Ewald =-0.4356875E+02-0.423E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014091 1 .order -0.014085 -0.017474 -0.010697 (g-gl).g = 0.622E-01 g.g = 0.605E-01 gl.gl = 0.613E-01 g(Force) = 0.605E-01 g(Stress)= 0.000E+00 ortho = 0.778E-03 gamma = 1.01494 trial = 0.28487 opt step = 0.73458 (harmonic = 0.73458) maximal distance =0.02223876 next E = -1371.823342 (d E = -0.02253) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1033771E-01 (-0.8230717E+00) number of electron 1119.9999994 magnetization augmentation part 70.0318766 magnetization free energy = -0.134992794299E+04 energy without entropy= -0.134992794299E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1688613E-01 (-0.1912560E-01) number of electron 1119.9999994 magnetization augmentation part 70.0257108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9927 0.9927 free energy = -0.134994482912E+04 energy without entropy= -0.134994482912E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1036763E-02 (-0.4612119E-03) number of electron 1119.9999994 magnetization augmentation part 70.0293840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4032 1.0324 1.7740 free energy = -0.134994379235E+04 energy without entropy= -0.134994379235E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1867510E-03 (-0.3157934E-03) number of electron 1119.9999994 magnetization augmentation part 70.0324152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3423 2.0889 0.9690 0.9690 free energy = -0.134994360560E+04 energy without entropy= -0.134994360560E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2179304E-04 (-0.5627862E-04) number of electron 1119.9999994 magnetization augmentation part 70.0324152 magnetization free energy = -0.134994358381E+04 energy without entropy= -0.134994358381E+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 -39.4770 2 -39.4770 3 -38.0896 4 -38.0896 5 -39.2018 6 -39.2018 7 -37.6375 8 -37.6375 9 -37.9522 10 -37.9522 11 -37.1881 12 -37.1881 13 -36.9451 14 -36.9451 15 -38.5017 16 -38.5017 17 -41.8003 18 -43.7717 19 -43.3950 20 -41.8807 21 -42.2919 22 -42.2919 23 -41.1421 24 -41.1421 25 -42.1831 26 -42.1831 27 -41.0939 28 -41.0939 29 -40.9350 30 -40.9350 31 -42.6095 32 -42.6095 33 -98.1484 34 -98.1484 35 -97.3762 36 -97.3762 37 -96.4934 38 -96.4934 39 -98.9035 40 -98.9035 41 -98.3052 42 -98.3052 43 -96.2617 44 -96.2617 45 -96.8747 46 -96.8747 47 -98.0986 48 -98.0986 49 -97.1296 50 -97.1296 51 -96.3174 52 -96.3174 53 -96.5235 54 -96.5235 55 -95.9239 56 -95.9239 57 -95.8914 58 -95.8914 59 -95.6508 60 -95.6508 61 -94.3750 62 -94.3750 63 -97.1837 64 -97.1837 65 -77.8013 66 -77.8013 67 -76.0625 68 -76.0625 69 -76.4136 70 -76.4136 71 -77.8351 72 -77.8351 73 -77.8094 74 -77.8094 75 -76.8211 76 -76.8211 77 -76.3683 78 -76.3683 79 -78.3498 80 -78.3498 81 -77.6139 82 -77.6139 83 -76.8962 84 -76.8962 85 -76.1345 86 -76.1345 87 -78.4108 88 -78.4108 89 -77.6250 90 -77.6250 91 -77.0973 92 -77.0973 93 -75.7199 94 -75.7199 95 -78.6851 96 -78.6851 97 -78.1647 98 -78.1647 99 -75.6194 100 -75.6194 101 -76.6465 102 -76.6465 103 -77.6126 104 -77.6126 105 -77.9037 106 -77.9037 107 -76.1761 108 -76.1761 109 -76.4660 110 -76.4660 111 -77.8188 112 -77.8188 113 -77.7587 114 -77.7587 115 -76.9646 116 -76.9646 117 -76.1761 118 -76.1761 119 -78.4691 120 -78.4691 121 -77.7083 122 -77.7083 123 -75.6904 124 -75.6904 125 -76.2335 126 -76.2335 127 -77.4334 128 -77.4334 129 -79.5650 130 -79.5650 131 -78.3392 132 -78.3392 133 -79.3668 134 -79.3668 135 -77.6894 136 -77.6894 137 -78.7578 138 -78.7578 139 -77.0695 140 -77.0695 141 -77.5825 142 -77.5825 143 -77.8326 144 -77.8326 145 -77.3550 146 -77.3550 147 -77.9467 148 -77.9467 149 -76.1085 150 -76.1085 151 -79.0792 152 -79.0792 153 -78.6067 154 -78.6067 155 -76.9062 156 -76.9062 157 -77.8429 158 -77.8429 159 -77.9083 160 -77.9083 161 -78.5480 162 -78.5480 163 -77.3566 164 -77.3566 165 -77.2031 166 -77.2031 167 -78.0158 168 -78.0158 169 -78.8539 170 -78.8539 171 -77.6355 172 -77.6355 173 -42.5959 174 -42.5959 175 -41.7271 176 -41.7271 177 -43.2040 178 -43.2040 179 -41.5461 180 -41.5461 181 -42.2570 182 -42.2570 183 -40.6140 184 -40.6140 185 -42.9322 186 -42.9322 187 -41.0871 188 -41.0871 189 -42.3604 190 -42.3604 191 -39.4873 192 -39.4873 193 -40.7765 194 -40.7765 195 -40.8301 196 -40.8301 197 -41.9487 198 -41.9487 199 -41.2019 200 -41.2019 201 -41.2964 202 -41.2964 203 -41.0986 204 -41.0986 205 -40.8119 206 -40.8119 207 -41.2348 208 -41.2348 209 -39.3531 210 -39.3531 211 -42.6757 212 -42.6757 213 -40.6968 214 -40.6968 215 -41.5339 216 -41.5339 217 -39.5514 218 -39.5514 219 -42.4954 220 -42.4954 221 -42.3205 222 -42.3205 223 -40.9413 224 -40.9413 225 -41.2219 226 -41.2219 227 -41.5931 228 -41.5931 229 -42.0063 230 -42.0063 231 -39.7682 232 -39.7682 233 -41.5086 234 -41.5086 235 -41.0624 236 -41.0624 237 -42.1398 238 -42.1398 239 -41.5091 240 -41.5091 241 -40.9275 242 -40.9275 243 -41.2785 244 -41.2785 245 -41.9320 246 -41.9320 247 -40.1113 248 -40.1113 249 -40.3360 250 -40.3360 251 -41.4218 252 -41.4218 253 -42.3652 254 -42.3652 255 -41.2324 256 -41.2324 257 -42.3834 258 -42.3834 259 -40.8816 260 -40.8816 E-fermi : -1.6183 XC(G=0): -5.0732 alpha+bet : -4.2727 Fermi energy: -1.6183211275 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1957 2.00000 2 -32.1957 2.00000 3 -31.9349 2.00000 4 -31.9349 2.00000 5 -31.2297 2.00000 6 -31.2297 2.00000 7 -30.8050 2.00000 8 -30.8050 2.00000 9 -30.6877 2.00000 10 -30.6877 2.00000 11 -30.3705 2.00000 12 -30.3705 2.00000 13 -29.9134 2.00000 14 -29.9134 2.00000 15 -29.6760 2.00000 16 -29.6760 2.00000 17 -27.3649 2.00000 18 -27.3209 2.00000 19 -26.7162 2.00000 20 -26.6719 2.00000 21 -26.5761 2.00000 22 -26.5260 2.00000 23 -26.5208 2.00000 24 -26.4546 2.00000 25 -25.8219 2.00000 26 -25.7507 2.00000 27 -25.2779 2.00000 28 -25.2053 2.00000 29 -24.8459 2.00000 30 -24.7898 2.00000 31 -24.6620 2.00000 32 -24.6190 2.00000 33 -24.1340 2.00000 34 -24.1107 2.00000 35 -24.0691 2.00000 36 -24.0374 2.00000 37 -23.7957 2.00000 38 -23.7012 2.00000 39 -23.4087 2.00000 40 -23.4030 2.00000 41 -23.3684 2.00000 42 -23.3658 2.00000 43 -23.3600 2.00000 44 -23.2568 2.00000 45 -23.2501 2.00000 46 -23.2249 2.00000 47 -23.1938 2.00000 48 -23.1903 2.00000 49 -23.1104 2.00000 50 -23.1058 2.00000 51 -23.0278 2.00000 52 -23.0274 2.00000 53 -23.0243 2.00000 54 -23.0060 2.00000 55 -22.7458 2.00000 56 -22.7342 2.00000 57 -22.7304 2.00000 58 -22.7198 2.00000 59 -22.5806 2.00000 60 -22.5705 2.00000 61 -22.5554 2.00000 62 -22.5483 2.00000 63 -22.5357 2.00000 64 -22.4862 2.00000 65 -22.4789 2.00000 66 -22.4594 2.00000 67 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20.36465 -0.004238 -0.099365 0.033335 7.31473 9.27453 16.73590 -0.022190 -0.063109 0.008373 4.39622 10.49236 16.73590 0.022190 0.063109 0.008373 4.34798 10.29857 12.29162 -0.053901 0.014537 -0.057484 7.36298 9.46833 12.29162 0.053901 -0.014537 -0.057484 5.16077 15.95569 9.46361 0.033618 -0.093286 0.011522 6.55018 3.81120 9.46361 -0.033618 0.093286 0.011522 6.64981 3.68720 19.80845 -0.056851 0.005170 -0.044740 5.06114 16.07970 19.80845 0.056851 -0.005170 -0.044740 4.16452 6.03882 17.53659 -0.023385 -0.006404 0.029229 7.54643 13.72807 17.53659 0.023385 0.006404 0.029229 7.84055 13.72708 11.57807 0.000536 0.010009 -0.047633 3.87040 6.03982 11.57807 -0.000536 -0.010009 -0.047633 8.48841 6.83002 6.66813 -0.012231 0.025026 0.010402 3.22254 12.93688 6.66813 0.012231 -0.025026 0.010402 9.81194 16.74210 14.26199 -0.002744 0.013004 0.049055 1.89901 3.02479 14.26199 0.002744 -0.013004 0.049055 3.95145 18.03707 6.24801 0.030297 0.013432 -0.010960 7.75950 1.72982 6.24801 -0.030297 -0.013432 -0.010960 3.24549 8.18186 14.47103 -0.056768 -0.029428 0.013674 8.46546 11.58504 14.47103 0.056768 0.029428 0.013674 4.61012 19.43341 6.54070 0.000843 0.007418 -0.022526 7.10084 0.33348 6.54070 -0.000843 -0.007418 -0.022526 3.61477 9.48915 15.24985 -0.018464 -0.025477 0.041409 8.09619 10.27775 15.24985 0.018464 0.025477 0.041409 7.92097 8.33891 6.29914 0.040106 -0.080924 0.047314 3.78998 11.42799 6.29914 -0.040106 0.080924 0.047314 9.18440 18.22708 14.43217 -0.014158 0.047692 -0.000766 2.52655 1.53982 14.43217 0.014158 -0.047692 -0.000766 8.34180 9.73045 6.87937 -0.020314 -0.004366 0.015857 3.36916 10.03645 6.87937 0.020314 0.004366 0.015857 9.39595 19.48580 15.36901 0.020531 0.026214 -0.043481 2.31500 0.28110 15.36901 -0.020531 -0.026214 -0.043481 8.71825 14.66518 8.89751 0.033145 -0.025644 -0.024764 2.99270 5.10171 8.89751 -0.033145 0.025644 -0.024764 3.28485 4.96804 20.26906 -0.002819 -0.000153 0.000293 8.42610 14.79886 20.26906 0.002819 0.000153 0.000293 7.72304 4.75129 16.90884 -0.003200 0.005615 -0.016305 3.98791 15.01561 16.90884 0.003200 -0.005615 -0.016305 4.32980 14.79869 11.99879 0.085955 -0.064126 -0.056884 7.38116 4.96821 11.99879 -0.085955 0.064126 -0.056884 8.02779 16.02934 8.51602 -0.000871 -0.002198 -0.022611 3.68316 3.73756 8.51602 0.000871 0.002198 -0.022611 4.41050 3.94189 20.74538 0.004598 0.003096 -0.025816 7.30045 15.82501 20.74538 -0.004598 -0.003096 -0.025816 6.83753 6.00402 16.50661 -0.007170 0.001603 0.008351 4.87343 13.76288 16.50661 0.007170 -0.001603 0.008351 5.11449 13.53107 12.55425 -0.005320 0.076266 -0.139601 6.59646 6.23583 12.55425 0.005320 -0.076266 -0.139601 3.39956 18.27909 12.47622 0.016084 -0.014568 0.049919 8.31139 1.48781 12.47622 -0.016084 0.014568 0.049919 8.86222 1.07788 16.93450 0.053721 -0.039666 0.035104 2.84873 18.68902 16.93450 -0.053721 0.039666 0.035104 2.31890 8.23308 20.42245 0.009246 0.032009 -0.044234 9.39205 11.53382 20.42245 -0.009246 -0.032009 -0.044234 10.06041 10.70775 8.94427 -0.024238 0.008847 -0.002217 1.65054 9.05915 8.94427 0.024238 -0.008847 -0.002217 4.13223 19.53224 13.16216 -0.077513 0.038606 0.024718 7.57872 0.23465 13.16216 0.077513 -0.038606 0.024718 7.42037 1.42088 16.47627 0.089261 -0.022115 0.010438 4.29058 18.34602 16.47627 -0.089261 0.022115 0.010438 3.60868 8.98323 20.83652 0.038598 0.004457 0.015139 8.10227 10.78367 20.83652 -0.038598 -0.004457 0.015139 8.86277 11.40455 8.31186 0.049620 -0.035681 0.008229 2.84819 8.36235 8.31186 -0.049620 0.035681 0.008229 7.48249 18.89427 9.08351 0.009075 0.008070 -0.004289 4.22846 0.87263 9.08351 -0.009075 -0.008070 -0.004289 3.69718 1.53257 20.31559 -0.071717 -0.079516 -0.012291 8.01377 18.23433 20.31559 0.071717 0.079516 -0.012291 6.44629 8.95347 17.08573 0.026106 0.009916 -0.031086 5.26466 10.81343 17.08573 -0.026106 -0.009916 -0.031086 4.80768 11.06666 12.68820 -0.018065 0.028074 -0.010321 6.90328 8.70024 12.68820 0.018065 -0.028074 -0.010321 8.72419 18.51864 8.24871 -0.072202 0.052141 0.028269 2.98676 1.24826 8.24871 0.072202 -0.052141 0.028269 2.19813 1.17795 20.78048 0.056806 -0.022798 -0.027230 9.51283 18.58895 20.78048 -0.056806 0.022798 -0.027230 7.75181 8.48123 16.36254 -0.016434 0.059292 0.000872 3.95914 11.28567 16.36254 0.016434 -0.059292 0.000872 3.89123 9.85464 13.06069 0.004250 -0.002644 0.038113 7.81972 9.91226 13.06069 -0.004250 0.002644 0.038113 4.90530 15.99712 8.51467 -0.041332 0.037376 -0.056797 6.80565 3.76978 8.51467 0.041332 -0.037376 -0.056797 7.12990 4.09771 20.54283 0.060589 0.020206 0.033805 4.58105 15.66919 20.54283 -0.060589 -0.020206 0.033805 3.89938 6.04725 16.59212 0.011115 0.021815 -0.013084 7.81157 13.71965 16.59212 -0.011115 -0.021815 -0.013084 7.92393 13.82702 12.56835 -0.007541 -0.006166 0.021812 3.78702 5.93987 12.56835 0.007541 0.006166 0.021812 5.03981 16.85954 9.82786 0.005465 0.106817 0.025876 6.67115 2.90736 9.82786 -0.005465 -0.106817 0.025876 7.13970 2.82429 19.63241 0.019593 -0.012571 -0.012581 4.57126 16.94260 19.63241 -0.019593 0.012571 -0.012581 4.24772 6.98587 17.83446 -0.010638 0.005000 -0.031019 7.46323 12.78103 17.83446 0.010638 -0.005000 -0.031019 8.26266 12.85487 11.37828 -0.010894 -0.035768 0.004064 3.44830 6.91203 11.37828 0.010894 0.035768 0.004064 8.19971 5.91598 6.42020 -0.010369 -0.023032 0.004308 3.51124 13.85092 6.42020 0.010369 0.023032 0.004308 9.29791 15.93719 14.52075 -0.001723 -0.025885 0.018879 2.41304 3.82970 14.52075 0.001723 0.025885 0.018879 9.46867 6.80171 6.79020 0.049916 -0.019665 0.014681 2.24228 12.96518 6.79020 -0.049916 0.019665 0.014681 10.67948 16.67456 14.75079 -0.014686 0.005257 -0.023732 1.03148 3.09234 14.75079 0.014686 -0.005257 -0.023732 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000003 -0.353383 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8231301801 eV energy without entropy= -1371.8231301801 energy(sigma->0) = -1371.82313018 d Force = 0.8605952E-02[ 0.325E-03, 0.169E-01] d Energy = 0.8225955E-02 0.380E-03 d Force =-0.6876648E+02[-0.688E+02,-0.688E+02] d Ewald =-0.6876647E+02-0.121E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2627134E-02 (-0.5769679E+00) number of electron 1119.9999975 magnetization augmentation part 70.0401554 magnetization free energy = -0.134994623274E+04 energy without entropy= -0.134994623274E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1181070E-01 (-0.1315920E-01) number of electron 1119.9999975 magnetization augmentation part 70.0354248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9992 0.9992 free energy = -0.134995804343E+04 energy without entropy= -0.134995804343E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.7042451E-03 (-0.3246045E-03) number of electron 1119.9999975 magnetization augmentation part 70.0382579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4822 1.0434 1.9209 free energy = -0.134995733919E+04 energy without entropy= -0.134995733919E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1115980E-03 (-0.2295171E-03) number of electron 1119.9999975 magnetization augmentation part 70.0408364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3748 2.1925 0.9660 0.9660 free energy = -0.134995722759E+04 energy without entropy= -0.134995722759E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.8528616E-05 (-0.4365687E-04) number of electron 1119.9999975 magnetization augmentation part 70.0408364 magnetization free energy = -0.134995721906E+04 energy without entropy= -0.134995721906E+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 -39.4803 2 -39.4803 3 -38.0900 4 -38.0900 5 -39.2085 6 -39.2085 7 -37.6396 8 -37.6396 9 -37.9564 10 -37.9564 11 -37.1890 12 -37.1890 13 -36.9413 14 -36.9413 15 -38.5067 16 -38.5067 17 -41.8030 18 -43.7763 19 -43.3793 20 -41.8906 21 -42.2988 22 -42.2988 23 -41.1399 24 -41.1399 25 -42.1863 26 -42.1863 27 -41.0978 28 -41.0978 29 -40.9410 30 -40.9410 31 -42.6107 32 -42.6107 33 -98.1522 34 -98.1522 35 -97.3733 36 -97.3733 37 -96.4821 38 -96.4821 39 -98.9058 40 -98.9058 41 -98.3015 42 -98.3015 43 -96.2700 44 -96.2700 45 -96.8753 46 -96.8753 47 -98.1028 48 -98.1028 49 -97.1341 50 -97.1341 51 -96.3213 52 -96.3213 53 -96.5293 54 -96.5293 55 -95.9174 56 -95.9174 57 -95.8905 58 -95.8905 59 -95.6463 60 -95.6463 61 -94.3700 62 -94.3700 63 -97.1956 64 -97.1956 65 -77.7983 66 -77.7983 67 -76.0850 68 -76.0850 69 -76.4136 70 -76.4136 71 -77.8428 72 -77.8428 73 -77.8163 74 -77.8163 75 -76.8184 76 -76.8184 77 -76.3680 78 -76.3680 79 -78.3291 80 -78.3291 81 -77.6207 82 -77.6207 83 -76.8871 84 -76.8871 85 -76.1265 86 -76.1265 87 -78.4297 88 -78.4297 89 -77.6293 90 -77.6293 91 -77.1004 92 -77.1004 93 -75.6944 94 -75.6944 95 -78.6933 96 -78.6933 97 -78.1707 98 -78.1707 99 -75.6399 100 -75.6399 101 -76.6569 102 -76.6569 103 -77.6246 104 -77.6246 105 -77.8921 106 -77.8921 107 -76.1726 108 -76.1726 109 -76.4687 110 -76.4687 111 -77.8206 112 -77.8206 113 -77.7587 114 -77.7587 115 -76.9640 116 -76.9640 117 -76.1818 118 -76.1818 119 -78.4721 120 -78.4721 121 -77.7034 122 -77.7034 123 -75.6744 124 -75.6744 125 -76.2295 126 -76.2295 127 -77.4315 128 -77.4315 129 -79.5646 130 -79.5646 131 -78.3406 132 -78.3406 133 -79.3715 134 -79.3715 135 -77.6905 136 -77.6905 137 -78.7601 138 -78.7601 139 -77.0640 140 -77.0640 141 -77.5833 142 -77.5833 143 -77.8444 144 -77.8444 145 -77.3585 146 -77.3585 147 -77.9465 148 -77.9465 149 -76.0926 150 -76.0926 151 -79.0755 152 -79.0755 153 -78.6040 154 -78.6040 155 -76.9194 156 -76.9194 157 -77.8472 158 -77.8472 159 -77.8925 160 -77.8925 161 -78.5447 162 -78.5447 163 -77.3461 164 -77.3461 165 -77.2009 166 -77.2009 167 -78.0218 168 -78.0218 169 -78.8686 170 -78.8686 171 -77.6362 172 -77.6362 173 -42.5879 174 -42.5879 175 -41.7160 176 -41.7160 177 -43.2004 178 -43.2004 179 -41.5470 180 -41.5470 181 -42.2372 182 -42.2372 183 -40.6261 184 -40.6261 185 -42.9436 186 -42.9436 187 -41.0928 188 -41.0928 189 -42.3494 190 -42.3494 191 -39.4715 192 -39.4715 193 -40.7683 194 -40.7683 195 -40.8558 196 -40.8558 197 -41.9544 198 -41.9544 199 -41.2083 200 -41.2083 201 -41.3007 202 -41.3007 203 -41.1523 204 -41.1523 205 -40.8096 206 -40.8096 207 -41.2297 208 -41.2297 209 -39.3559 210 -39.3559 211 -42.6786 212 -42.6786 213 -40.7147 214 -40.7147 215 -41.5455 216 -41.5455 217 -39.5190 218 -39.5190 219 -42.4971 220 -42.4971 221 -42.3261 222 -42.3261 223 -40.9694 224 -40.9694 225 -41.2281 226 -41.2281 227 -41.5702 228 -41.5702 229 -42.0259 230 -42.0259 231 -39.8073 232 -39.8073 233 -41.5219 234 -41.5219 235 -41.0458 236 -41.0458 237 -42.1328 238 -42.1328 239 -41.4804 240 -41.4804 241 -40.9249 242 -40.9249 243 -41.2884 244 -41.2884 245 -41.9051 246 -41.9051 247 -40.0894 248 -40.0894 249 -40.3307 250 -40.3307 251 -41.4289 252 -41.4289 253 -42.3771 254 -42.3771 255 -41.2309 256 -41.2309 257 -42.3906 258 -42.3906 259 -40.8926 260 -40.8926 E-fermi : -1.6182 XC(G=0): -5.0717 alpha+bet : -4.2727 Fermi energy: -1.6181680505 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1991 2.00000 2 -32.1991 2.00000 3 -31.9415 2.00000 4 -31.9415 2.00000 5 -31.2347 2.00000 6 -31.2347 2.00000 7 -30.8054 2.00000 8 -30.8054 2.00000 9 -30.6918 2.00000 10 -30.6918 2.00000 11 -30.3726 2.00000 12 -30.3726 2.00000 13 -29.9143 2.00000 14 -29.9143 2.00000 15 -29.6724 2.00000 16 -29.6724 2.00000 17 -27.3700 2.00000 18 -27.3260 2.00000 19 -26.7178 2.00000 20 -26.6733 2.00000 21 -26.5857 2.00000 22 -26.5347 2.00000 23 -26.5299 2.00000 24 -26.4628 2.00000 25 -25.8248 2.00000 26 -25.7540 2.00000 27 -25.2892 2.00000 28 -25.2166 2.00000 29 -24.8568 2.00000 30 -24.8009 2.00000 31 -24.6545 2.00000 32 -24.6109 2.00000 33 -24.1308 2.00000 34 -24.1073 2.00000 35 -24.0683 2.00000 36 -24.0362 2.00000 37 -23.7992 2.00000 38 -23.7031 2.00000 39 -23.4082 2.00000 40 -23.4012 2.00000 41 -23.3779 2.00000 42 -23.3740 2.00000 43 -23.3696 2.00000 44 -23.2521 2.00000 45 -23.2466 2.00000 46 -23.2181 2.00000 47 -23.1794 2.00000 48 -23.1743 2.00000 49 -23.1269 2.00000 50 -23.1143 2.00000 51 -23.0452 2.00000 52 -23.0431 2.00000 53 -23.0207 2.00000 54 -23.0019 2.00000 55 -22.7462 2.00000 56 -22.7418 2.00000 57 -22.7381 2.00000 58 -22.7189 2.00000 59 -22.5789 2.00000 60 -22.5684 2.00000 61 -22.5543 2.00000 62 -22.5497 2.00000 63 -22.5304 2.00000 64 -22.4912 2.00000 65 -22.4768 2.00000 66 -22.4638 2.00000 67 -22.4479 2.00000 68 -22.4391 2.00000 69 -22.4345 2.00000 70 -22.3971 2.00000 71 -22.3953 2.00000 72 -22.3881 2.00000 73 -22.3866 2.00000 74 -22.3816 2.00000 75 -22.3533 2.00000 76 -22.3275 2.00000 77 -22.3260 2.00000 78 -22.2903 2.00000 79 -22.2824 2.00000 80 -22.2642 2.00000 81 -22.2520 2.00000 82 -22.2497 2.00000 83 -22.2241 2.00000 84 -22.2235 2.00000 85 -22.1977 2.00000 86 -22.1629 2.00000 87 -22.1033 2.00000 88 -22.0866 2.00000 89 -22.0124 2.00000 90 -22.0112 2.00000 91 -21.8821 2.00000 92 -21.8626 2.00000 93 -21.8622 2.00000 94 -21.8440 2.00000 95 -21.6693 2.00000 96 -21.6527 2.00000 97 -21.6260 2.00000 98 -21.6086 2.00000 99 -21.5606 2.00000 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10.51170 8.61335 0.034701 -0.013830 0.005122 2.55316 9.25520 8.61335 -0.034701 0.013830 0.005122 8.36377 19.23046 8.82829 -0.007525 0.027902 0.013406 3.34718 0.53644 8.82829 0.007525 -0.027902 0.013406 3.04405 0.81437 20.36474 0.013311 0.007394 0.004146 8.66691 18.95253 20.36474 -0.013311 -0.007394 0.004146 7.31320 9.27275 16.73569 -0.009179 -0.020960 0.014398 4.39775 10.49415 16.73569 0.009179 0.020960 0.014398 4.34248 10.29874 12.29434 -0.050561 0.011653 -0.057673 7.36847 9.46816 12.29434 0.050561 -0.011653 -0.057673 5.16153 15.95687 9.46401 0.016190 0.004587 0.025277 6.54943 3.81003 9.46401 -0.016190 -0.004587 0.025277 6.64965 3.68765 19.80846 0.008751 -0.015216 0.006240 5.06130 16.07925 19.80846 -0.008751 0.015216 0.006240 4.16703 6.03993 17.53762 -0.026463 0.000356 0.009489 7.54392 13.72697 17.53762 0.026463 -0.000356 0.009489 7.84076 13.72765 11.57873 -0.010610 0.024450 -0.057734 3.87020 6.03925 11.57873 0.010610 -0.024450 -0.057734 8.48947 6.82925 6.67179 0.004296 0.028556 0.017181 3.22148 12.93764 6.67179 -0.004296 -0.028556 0.017181 9.81051 16.74097 14.26249 -0.030198 0.004845 0.039068 1.90045 3.02593 14.26249 0.030198 -0.004845 0.039068 3.95266 18.03918 6.24808 0.012194 0.040713 -0.014384 7.75830 1.72772 6.24808 -0.012194 -0.040713 -0.014384 3.24401 8.17783 14.47739 -0.057871 0.001302 0.010648 8.46694 11.58906 14.47739 0.057871 -0.001302 0.010648 4.60922 19.43600 6.53910 -0.014217 0.012467 -0.027947 7.10174 0.33090 6.53910 0.014217 -0.012467 -0.027947 3.61303 9.48946 15.25065 -0.018718 -0.033426 0.030317 8.09793 10.27744 15.25065 0.018718 0.033426 0.030317 7.92173 8.33871 6.30240 0.013889 0.009087 0.039151 3.78922 11.42819 6.30240 -0.013889 -0.009087 0.039151 9.18232 18.22543 14.43335 -0.004433 0.011671 -0.007314 2.52864 1.54146 14.43335 0.004433 -0.011671 -0.007314 8.34102 9.73117 6.88214 -0.001733 0.016666 0.032675 3.36993 10.03573 6.88214 0.001733 -0.016666 0.032675 9.39332 19.48397 15.36884 0.025966 0.028653 -0.033469 2.31764 0.28293 15.36884 -0.025966 -0.028653 -0.033469 8.71848 14.66414 8.89663 0.002399 0.004007 -0.005608 2.99248 5.10276 8.89663 -0.002399 -0.004007 -0.005608 3.28628 4.96845 20.26988 0.018648 -0.023004 -0.009967 8.42467 14.79844 20.26988 -0.018648 0.023004 -0.009967 7.72510 4.75227 16.90913 -0.016924 0.015628 -0.010718 3.98585 15.01463 16.90913 0.016924 -0.015628 -0.010718 4.33166 14.80080 11.99769 0.046862 -0.036186 -0.024259 7.37929 4.96610 11.99769 -0.046862 0.036186 -0.024259 8.02901 16.02873 8.51536 -0.004552 0.002585 -0.018441 3.68194 3.73817 8.51536 0.004552 -0.002585 -0.018441 4.41213 3.94163 20.74547 0.032391 -0.011557 0.016684 7.29883 15.82527 20.74547 -0.032391 0.011557 0.016684 6.83821 6.00463 16.50784 -0.008263 0.006647 0.001256 4.87274 13.76226 16.50784 0.008263 -0.006647 0.001256 5.11357 13.53225 12.55142 0.008715 0.003596 -0.006623 6.59738 6.23465 12.55142 -0.008715 -0.003596 -0.006623 3.39921 18.27484 12.47630 0.019014 -0.014181 0.049363 8.31174 1.49206 12.47630 -0.019014 0.014181 0.049363 8.86933 1.06855 16.94010 0.025395 -0.034849 0.028716 2.84162 18.69835 16.94010 -0.025395 0.034849 0.028716 2.31802 8.23144 20.41825 0.000866 -0.011889 -0.027839 9.39293 11.53546 20.41825 -0.000866 0.011889 -0.027839 10.06213 10.70338 8.95230 -0.003076 0.017646 -0.001742 1.64882 9.06352 8.95230 0.003076 -0.017646 -0.001742 4.12822 19.53115 13.16057 -0.059100 0.041857 0.051293 7.58273 0.23574 13.16057 0.059100 -0.041857 0.051293 7.43040 1.42375 16.47845 0.083582 0.014776 -0.000075 4.28055 18.34315 16.47845 -0.083582 -0.014776 -0.000075 3.60930 8.98431 20.83285 -0.017337 -0.008449 -0.009337 8.10166 10.78259 20.83285 0.017337 0.008449 -0.009337 8.87421 11.40753 8.31167 0.033290 -0.001545 -0.002215 2.83674 8.35937 8.31167 -0.033290 0.001545 -0.002215 7.48082 18.89341 9.08640 -0.024628 -0.003322 0.007597 4.23013 0.87349 9.08640 0.024628 0.003322 0.007597 3.69415 1.53546 20.31384 -0.010476 -0.015799 -0.015432 8.01680 18.23144 20.31384 0.010476 0.015799 -0.015432 6.44490 8.95406 17.08691 0.010728 -0.008831 -0.026293 5.26605 10.81284 17.08691 -0.010728 0.008831 -0.026293 4.80031 11.06754 12.69329 -0.033991 0.005308 -0.010798 6.91064 8.69936 12.69329 0.033991 -0.005308 -0.010798 8.71629 18.51636 8.24644 -0.034697 -0.013731 -0.022790 2.99466 1.25054 8.24644 0.034697 0.013731 -0.022790 2.19929 1.17913 20.77859 0.001020 0.002885 0.013711 9.51167 18.58777 20.77859 -0.001020 -0.002885 0.013711 7.74972 8.48047 16.36133 -0.014197 0.029337 -0.008814 3.96123 11.28643 16.36133 0.014197 -0.029337 -0.008814 3.88653 9.84919 13.06131 0.023564 0.018271 0.027643 7.82443 9.91771 13.06131 -0.023564 -0.018271 0.027643 4.90440 16.00034 8.51513 -0.035252 0.027885 -0.040767 6.80655 3.76656 8.51513 0.035252 -0.027885 -0.040767 7.13635 4.09762 20.54072 0.021972 -0.004093 -0.021084 4.57460 15.66928 20.54072 -0.021972 0.004093 -0.021084 3.90125 6.04849 16.59320 0.013165 0.020223 -0.006966 7.80970 13.71841 16.59320 -0.013165 -0.020223 -0.006966 7.92306 13.82675 12.56888 -0.006575 -0.005605 0.031592 3.78789 5.94015 12.56888 0.006575 0.005605 0.031592 5.04432 16.86379 9.82779 0.017177 0.019224 -0.000107 6.66663 2.90310 9.82779 -0.017177 -0.019224 -0.000107 7.13871 2.82292 19.63196 0.001016 0.019431 -0.011128 4.57225 16.94397 19.63196 -0.001016 -0.019431 -0.011128 4.25482 6.98731 17.83418 -0.014994 0.001266 -0.029827 7.45613 12.77958 17.83418 0.014994 -0.001266 -0.029827 8.26179 12.85531 11.37835 -0.006873 -0.044021 0.003553 3.44916 6.91159 11.37835 0.006873 0.044021 0.003553 8.20060 5.91549 6.42278 -0.008993 -0.022150 0.003860 3.51035 13.85141 6.42278 0.008993 0.022150 0.003860 9.29735 15.93568 14.52253 0.004679 -0.019451 0.016304 2.41361 3.83122 14.52253 -0.004679 0.019451 0.016304 9.47058 6.80216 6.79156 0.027828 -0.022995 0.012308 2.24037 12.96474 6.79156 -0.027828 0.022995 0.012308 10.67819 16.67519 14.74946 0.010829 -0.000378 -0.006814 1.03276 3.09170 14.74946 -0.010829 0.000378 -0.006814 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000003 -0.346768 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8382668789 eV energy without entropy= -1371.8382668789 energy(sigma->0) = -1371.83826688 d Force = 0.1516497E-01[ 0.805E-02, 0.223E-01] d Energy = 0.1513670E-01 0.283E-04 d Force =-0.5994803E+02[-0.600E+02,-0.599E+02] d Ewald =-0.5994806E+02 0.228E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015137 1 .order -0.015165 -0.022276 -0.008054 (g-gl).g = 0.575E-01 g.g = 0.600E-01 gl.gl = 0.605E-01 g(Force) = 0.600E-01 g(Stress)= 0.000E+00 ortho = 0.723E-03 gamma = 0.95034 trial = 0.36726 opt step = 0.57523 (harmonic = 0.57523) maximal distance =0.01792658 next E = -1371.840576 (d E = -0.01745) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2098475E-02 (-0.1849915E+00) number of electron 1119.9999965 magnetization augmentation part 70.0446148 magnetization free energy = -0.134995512911E+04 energy without entropy= -0.134995512911E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3835964E-02 (-0.4262798E-02) number of electron 1119.9999965 magnetization augmentation part 70.0417501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0013 1.0013 free energy = -0.134995896508E+04 energy without entropy= -0.134995896508E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2311479E-03 (-0.1021877E-03) number of electron 1119.9999965 magnetization augmentation part 70.0435821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4867 1.0365 1.9370 free energy = -0.134995873393E+04 energy without entropy= -0.134995873393E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3653127E-04 (-0.7377497E-04) number of electron 1119.9999965 magnetization augmentation part 70.0435821 magnetization free energy = -0.134995869740E+04 energy without entropy= -0.134995869740E+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 -39.4837 2 -39.4837 3 -38.0894 4 -38.0894 5 -39.2139 6 -39.2139 7 -37.6400 8 -37.6400 9 -37.9585 10 -37.9585 11 -37.1886 12 -37.1886 13 -36.9371 14 -36.9371 15 -38.5103 16 -38.5103 17 -41.8050 18 -43.7800 19 -43.3732 20 -41.8967 21 -42.3025 22 -42.3025 23 -41.1378 24 -41.1378 25 -42.1888 26 -42.1888 27 -41.1011 28 -41.1011 29 -40.9419 30 -40.9419 31 -42.6112 32 -42.6112 33 -98.1544 34 -98.1544 35 -97.3718 36 -97.3718 37 -96.4733 38 -96.4733 39 -98.9076 40 -98.9076 41 -98.3004 42 -98.3004 43 -96.2745 44 -96.2745 45 -96.8740 46 -96.8740 47 -98.1050 48 -98.1050 49 -97.1379 50 -97.1379 51 -96.3227 52 -96.3227 53 -96.5340 54 -96.5340 55 -95.9133 56 -95.9133 57 -95.8903 58 -95.8903 59 -95.6433 60 -95.6433 61 -94.3654 62 -94.3654 63 -97.2033 64 -97.2033 65 -77.7984 66 -77.7984 67 -76.0948 68 -76.0948 69 -76.4151 70 -76.4151 71 -77.8454 72 -77.8454 73 -77.8192 74 -77.8192 75 -76.8179 76 -76.8179 77 -76.3641 78 -76.3641 79 -78.3189 80 -78.3189 81 -77.6250 82 -77.6250 83 -76.8844 84 -76.8844 85 -76.1185 86 -76.1185 87 -78.4407 88 -78.4407 89 -77.6314 90 -77.6314 91 -77.1020 92 -77.1020 93 -75.6805 94 -75.6805 95 -78.6980 96 -78.6980 97 -78.1747 98 -78.1747 99 -75.6537 100 -75.6537 101 -76.6581 102 -76.6581 103 -77.6317 104 -77.6317 105 -77.8863 106 -77.8863 107 -76.1700 108 -76.1700 109 -76.4704 110 -76.4704 111 -77.8212 112 -77.8212 113 -77.7600 114 -77.7600 115 -76.9623 116 -76.9623 117 -76.1844 118 -76.1844 119 -78.4739 120 -78.4739 121 -77.7025 122 -77.7025 123 -75.6648 124 -75.6648 125 -76.2252 126 -76.2252 127 -77.4317 128 -77.4317 129 -79.5659 130 -79.5659 131 -78.3411 132 -78.3411 133 -79.3757 134 -79.3757 135 -77.6911 136 -77.6911 137 -78.7621 138 -78.7621 139 -77.0606 140 -77.0606 141 -77.5825 142 -77.5825 143 -77.8504 144 -77.8504 145 -77.3609 146 -77.3609 147 -77.9463 148 -77.9463 149 -76.0817 150 -76.0817 151 -79.0750 152 -79.0750 153 -78.6050 154 -78.6050 155 -76.9271 156 -76.9271 157 -77.8485 158 -77.8485 159 -77.8855 160 -77.8855 161 -78.5440 162 -78.5440 163 -77.3406 164 -77.3406 165 -77.1988 166 -77.1988 167 -78.0247 168 -78.0247 169 -78.8781 170 -78.8781 171 -77.6363 172 -77.6363 173 -42.5855 174 -42.5855 175 -41.7096 176 -41.7096 177 -43.2007 178 -43.2007 179 -41.5471 180 -41.5471 181 -42.2273 182 -42.2273 183 -40.6334 184 -40.6334 185 -42.9516 186 -42.9516 187 -41.0963 188 -41.0963 189 -42.3436 190 -42.3436 191 -39.4610 192 -39.4610 193 -40.7627 194 -40.7627 195 -40.8702 196 -40.8702 197 -41.9582 198 -41.9582 199 -41.2114 200 -41.2114 201 -41.3020 202 -41.3020 203 -41.1832 204 -41.1832 205 -40.8085 206 -40.8085 207 -41.2267 208 -41.2267 209 -39.3545 210 -39.3545 211 -42.6808 212 -42.6808 213 -40.7248 214 -40.7248 215 -41.5518 216 -41.5518 217 -39.4970 218 -39.4970 219 -42.4987 220 -42.4987 221 -42.3310 222 -42.3310 223 -40.9870 224 -40.9870 225 -41.2299 226 -41.2299 227 -41.5564 228 -41.5564 229 -42.0389 230 -42.0389 231 -39.8313 232 -39.8313 233 -41.5280 234 -41.5280 235 -41.0361 236 -41.0361 237 -42.1297 238 -42.1297 239 -41.4636 240 -41.4636 241 -40.9225 242 -40.9225 243 -41.2931 244 -41.2931 245 -41.8905 246 -41.8905 247 -40.0770 248 -40.0770 249 -40.3261 250 -40.3261 251 -41.4323 252 -41.4323 253 -42.3857 254 -42.3857 255 -41.2296 256 -41.2296 257 -42.3965 258 -42.3965 259 -40.8982 260 -40.8982 E-fermi : -1.6186 XC(G=0): -5.0702 alpha+bet : -4.2727 Fermi energy: -1.6185692289 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2024 2.00000 2 -32.2024 2.00000 3 -31.9468 2.00000 4 -31.9468 2.00000 5 -31.2383 2.00000 6 -31.2383 2.00000 7 -30.8048 2.00000 8 -30.8048 2.00000 9 -30.6938 2.00000 10 -30.6938 2.00000 11 -30.3729 2.00000 12 -30.3729 2.00000 13 -29.9138 2.00000 14 -29.9138 2.00000 15 -29.6683 2.00000 16 -29.6683 2.00000 17 -27.3737 2.00000 18 -27.3297 2.00000 19 -26.7199 2.00000 20 -26.6753 2.00000 21 -26.5912 2.00000 22 -26.5395 2.00000 23 -26.5352 2.00000 24 -26.4673 2.00000 25 -25.8267 2.00000 26 -25.7561 2.00000 27 -25.2942 2.00000 28 -25.2217 2.00000 29 -24.8605 2.00000 30 -24.8047 2.00000 31 -24.6504 2.00000 32 -24.6065 2.00000 33 -24.1308 2.00000 34 -24.1071 2.00000 35 -24.0692 2.00000 36 -24.0370 2.00000 37 -23.8022 2.00000 38 -23.7051 2.00000 39 -23.4092 2.00000 40 -23.4007 2.00000 41 -23.3850 2.00000 42 -23.3799 2.00000 43 -23.3765 2.00000 44 -23.2574 2.00000 45 -23.2432 2.00000 46 -23.2151 2.00000 47 -23.1728 2.00000 48 -23.1661 2.00000 49 -23.1351 2.00000 50 -23.1182 2.00000 51 -23.0549 2.00000 52 -23.0517 2.00000 53 -23.0178 2.00000 54 -22.9992 2.00000 55 -22.7466 2.00000 56 -22.7456 2.00000 57 -22.7417 2.00000 58 -22.7184 2.00000 59 -22.5812 2.00000 60 -22.5695 2.00000 61 -22.5532 2.00000 62 -22.5505 2.00000 63 -22.5275 2.00000 64 -22.4939 2.00000 65 -22.4789 2.00000 66 -22.4663 2.00000 67 -22.4577 2.00000 68 -22.4457 2.00000 69 -22.4378 2.00000 70 -22.4014 2.00000 71 -22.3983 2.00000 72 -22.3920 2.00000 73 -22.3902 2.00000 74 -22.3867 2.00000 75 -22.3595 2.00000 76 -22.3320 2.00000 77 -22.3289 2.00000 78 -22.2978 2.00000 79 -22.2848 2.00000 80 -22.2693 2.00000 81 -22.2518 2.00000 82 -22.2492 2.00000 83 -22.2224 2.00000 84 -22.2217 2.00000 85 -22.1998 2.00000 86 -22.1633 2.00000 87 -22.1053 2.00000 88 -22.0886 2.00000 89 -22.0026 2.00000 90 -22.0013 2.00000 91 -21.8864 2.00000 92 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3.71723 19.10456 16.73968 -0.080026 0.014779 0.024409 2.75885 9.11783 20.33623 0.070643 0.079373 -0.028597 8.95210 10.64906 20.33623 -0.070643 -0.079373 -0.028597 9.15970 10.51261 8.61399 0.023483 -0.040754 0.009349 2.55126 9.25429 8.61399 -0.023483 0.040754 0.009349 8.36285 19.22777 8.82886 -0.008852 0.080340 0.027642 3.34810 0.53912 8.82886 0.008852 -0.080340 0.027642 3.04393 0.81597 20.36479 0.015606 -0.047654 -0.013582 8.66702 18.95093 20.36479 -0.015606 0.047654 -0.013582 7.31233 9.27174 16.73557 -0.002624 0.013425 0.017257 4.39862 10.49516 16.73557 0.002624 -0.013425 0.017257 4.33937 10.29883 12.29587 -0.034497 0.009637 -0.068752 7.37158 9.46807 12.29587 0.034497 -0.009637 -0.068752 5.16196 15.95754 9.46423 0.004029 0.059582 0.029894 6.54900 3.80936 9.46423 -0.004029 -0.059582 0.029894 6.64956 3.68790 19.80847 0.049035 -0.023628 0.038354 5.06139 16.07900 19.80847 -0.049035 0.023628 0.038354 4.16845 6.04055 17.53821 -0.023371 0.004752 0.008656 7.54250 13.72635 17.53821 0.023371 -0.004752 0.008656 7.84087 13.72797 11.57911 -0.014225 0.030238 -0.061610 3.87008 6.03892 11.57911 0.014225 -0.030238 -0.061610 8.49007 6.82882 6.67387 0.013556 0.042316 0.014253 3.22089 12.93808 6.67387 -0.013556 -0.042316 0.014253 9.80969 16.74033 14.26277 -0.045943 -0.000163 0.026690 1.90126 3.02657 14.26277 0.045943 0.000163 0.026690 3.95334 18.04037 6.24811 0.002044 0.055816 -0.016440 7.75761 1.72652 6.24811 -0.002044 -0.055816 -0.016440 3.24317 8.17555 14.48099 -0.058391 0.019342 0.008327 8.46778 11.59134 14.48099 0.058391 -0.019342 0.008327 4.60871 19.43746 6.53819 -0.022181 0.015093 -0.030856 7.10225 0.32943 6.53819 0.022181 -0.015093 -0.030856 3.61204 9.48964 15.25109 -0.018937 -0.037636 0.024112 8.09891 10.27726 15.25109 0.018937 0.037636 0.024112 7.92217 8.33860 6.30425 -0.000741 0.059153 0.034416 3.78878 11.42830 6.30425 0.000741 -0.059153 0.034416 9.18113 18.22451 14.43402 0.001491 -0.009264 -0.010944 2.52982 1.54239 14.43402 -0.001491 0.009264 -0.010944 8.34058 9.73157 6.88370 0.009011 0.028382 0.042470 3.37037 10.03533 6.88370 -0.009011 -0.028382 0.042470 9.39182 19.48293 15.36875 0.028836 0.030279 -0.027937 2.31913 0.28396 15.36875 -0.028836 -0.030279 -0.027937 8.71861 14.66355 8.89613 -0.015104 0.020876 0.005571 2.99235 5.10335 8.89613 0.015104 -0.020876 0.005571 3.28709 4.96869 20.27035 0.030103 -0.035318 -0.015597 8.42386 14.79821 20.27035 -0.030103 0.035318 -0.015597 7.72627 4.75283 16.90930 -0.025143 0.021296 -0.007469 3.98468 15.01407 16.90930 0.025143 -0.021296 -0.007469 4.33272 14.80199 11.99708 0.024556 -0.020124 -0.005409 7.37823 4.96490 11.99708 -0.024556 0.020124 -0.005409 8.02971 16.02838 8.51499 -0.006925 0.005045 -0.015613 3.68125 3.73851 8.51499 0.006925 -0.005045 -0.015613 4.41304 3.94148 20.74552 0.047433 -0.019664 0.040502 7.29791 15.82541 20.74552 -0.047433 0.019664 0.040502 6.83860 6.00498 16.50854 -0.008751 0.009280 -0.002105 4.87235 13.76192 16.50854 0.008751 -0.009280 -0.002105 5.11305 13.53292 12.54981 0.016908 -0.038789 0.070746 6.59790 6.23398 12.54981 -0.016908 0.038789 0.070746 3.39902 18.27244 12.47635 0.020542 -0.014315 0.049295 8.31194 1.49446 12.47635 -0.020542 0.014315 0.049295 8.87336 1.06327 16.94327 0.006481 -0.032802 0.024588 2.83760 18.70363 16.94327 -0.006481 0.032802 0.024588 2.31752 8.23051 20.41587 -0.003630 -0.036643 -0.018545 9.39343 11.53639 20.41587 0.003630 0.036643 -0.018545 10.06311 10.70091 8.95685 0.006895 0.022631 -0.002079 1.64784 9.06599 8.95685 -0.006895 -0.022631 -0.002079 4.12595 19.53054 13.15967 -0.049134 0.044037 0.066575 7.58500 0.23636 13.15967 0.049134 -0.044037 0.066575 7.43608 1.42537 16.47968 0.080942 0.035311 -0.005425 4.27487 18.34153 16.47968 -0.080942 -0.035311 -0.005425 3.60964 8.98492 20.83077 -0.049487 -0.015227 -0.023035 8.10131 10.78198 20.83077 0.049487 0.015227 -0.023035 8.88069 11.40921 8.31157 0.024364 0.017114 -0.007680 2.83026 8.35768 8.31157 -0.024364 -0.017114 -0.007680 7.47988 18.89292 9.08803 -0.043332 -0.009588 0.014366 4.23108 0.87397 9.08803 0.043332 0.009588 0.014366 3.69244 1.53710 20.31284 0.024323 0.021134 -0.017603 8.01851 18.22980 20.31284 -0.024323 -0.021134 -0.017603 6.44411 8.95439 17.08758 0.002062 -0.019284 -0.023285 5.26684 10.81251 17.08758 -0.002062 0.019284 -0.023285 4.79614 11.06804 12.69618 -0.042759 -0.007896 -0.011587 6.91481 8.69886 12.69618 0.042759 0.007896 -0.011587 8.71182 18.51507 8.24516 -0.013720 -0.050675 -0.051932 2.99913 1.25183 8.24516 0.013720 0.050675 -0.051932 2.19994 1.17979 20.77752 -0.031991 0.017837 0.037309 9.51101 18.58711 20.77752 0.031991 -0.017837 0.037309 7.74854 8.48004 16.36064 -0.012766 0.012754 -0.014236 3.96241 11.28685 16.36064 0.012766 -0.012754 -0.014236 3.88386 9.84610 13.06167 0.034549 0.030019 0.021878 7.82709 9.92079 13.06167 -0.034549 -0.030019 0.021878 4.90389 16.00217 8.51539 -0.031646 0.022217 -0.030991 6.80706 3.76473 8.51539 0.031646 -0.022217 -0.030991 7.14000 4.09757 20.53952 -0.000719 -0.018069 -0.052604 4.57095 15.66933 20.53952 0.000719 0.018069 -0.052604 3.90231 6.04919 16.59381 0.014199 0.019281 -0.003248 7.80865 13.71771 16.59381 -0.014199 -0.019281 -0.003248 7.92257 13.82659 12.56917 -0.006181 -0.005325 0.037170 3.78839 5.94031 12.56917 0.006181 0.005325 0.037170 5.04688 16.86620 9.82775 0.023492 -0.030009 -0.014131 6.66407 2.90069 9.82775 -0.023492 0.030009 -0.014131 7.13815 2.82215 19.63171 -0.009610 0.037810 -0.010247 4.57280 16.94475 19.63171 0.009610 -0.037810 -0.010247 4.25884 6.98814 17.83402 -0.017677 -0.000739 -0.028617 7.45211 12.77876 17.83402 0.017677 0.000739 -0.028617 8.26130 12.85556 11.37839 -0.004534 -0.049036 0.003318 3.44965 6.91134 11.37839 0.004534 0.049036 0.003318 8.20111 5.91521 6.42424 -0.008324 -0.021840 0.003430 3.50985 13.85169 6.42424 0.008324 0.021840 0.003430 9.29703 15.93482 14.52354 0.008239 -0.015680 0.014930 2.41393 3.83208 14.52354 -0.008239 0.015680 0.014930 9.47166 6.80241 6.79233 0.015423 -0.024730 0.010708 2.23929 12.96449 6.79233 -0.015423 0.024730 0.010708 10.67747 16.67555 14.74870 0.025292 -0.003462 0.002549 1.03349 3.09134 14.74870 -0.025292 0.003462 0.002549 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000003 -0.363350 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8405596586 eV energy without entropy= -1371.8405596586 energy(sigma->0) = -1371.84055966 d Force = 0.1930744E-02[-0.699E-03, 0.456E-02] d Energy = 0.2292780E-02-0.362E-03 d Force =-0.3395314E+02[-0.340E+02,-0.340E+02] d Ewald =-0.3395315E+02 0.582E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2740377E-02 (-0.5971251E+00) number of electron 1119.9999953 magnetization augmentation part 70.0381534 magnetization free energy = -0.134996147431E+04 energy without entropy= -0.134996147431E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1224353E-01 (-0.1355230E-01) number of electron 1119.9999953 magnetization augmentation part 70.0382259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0039 1.0039 free energy = -0.134997371784E+04 energy without entropy= -0.134997371784E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.7361434E-03 (-0.3212126E-03) number of electron 1119.9999953 magnetization augmentation part 70.0379917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4616 1.0344 1.8887 free energy = -0.134997298169E+04 energy without entropy= -0.134997298169E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1115272E-03 (-0.2420852E-03) number of electron 1119.9999953 magnetization augmentation part 70.0380523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 2.1027 0.9575 0.9575 free energy = -0.134997287017E+04 energy without entropy= -0.134997287017E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1263765E-04 (-0.4637736E-04) number of electron 1119.9999953 magnetization augmentation part 70.0380523 magnetization free energy = -0.134997285753E+04 energy without entropy= -0.134997285753E+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 -39.4862 2 -39.4862 3 -38.0841 4 -38.0841 5 -39.2202 6 -39.2202 7 -37.6407 8 -37.6407 9 -37.9587 10 -37.9587 11 -37.1924 12 -37.1924 13 -36.9353 14 -36.9353 15 -38.5116 16 -38.5116 17 -41.7992 18 -43.7792 19 -43.3829 20 -41.9041 21 -42.3014 22 -42.3014 23 -41.1402 24 -41.1402 25 -42.1774 26 -42.1774 27 -41.1047 28 -41.1047 29 -40.9290 30 -40.9290 31 -42.6136 32 -42.6136 33 -98.1549 34 -98.1549 35 -97.3748 36 -97.3748 37 -96.4647 38 -96.4647 39 -98.9111 40 -98.9111 41 -98.2983 42 -98.2983 43 -96.2771 44 -96.2771 45 -96.8779 46 -96.8779 47 -98.1107 48 -98.1107 49 -97.1440 50 -97.1440 51 -96.3271 52 -96.3271 53 -96.5459 54 -96.5459 55 -95.9137 56 -95.9137 57 -95.8842 58 -95.8842 59 -95.6383 60 -95.6383 61 -94.3634 62 -94.3634 63 -97.2132 64 -97.2132 65 -77.7859 66 -77.7859 67 -76.0936 68 -76.0936 69 -76.4104 70 -76.4104 71 -77.8530 72 -77.8530 73 -77.8177 74 -77.8177 75 -76.8314 76 -76.8314 77 -76.3563 78 -76.3563 79 -78.3448 80 -78.3448 81 -77.6254 82 -77.6254 83 -76.8867 84 -76.8867 85 -76.0854 86 -76.0854 87 -78.4288 88 -78.4288 89 -77.6306 90 -77.6306 91 -77.0867 92 -77.0867 93 -75.6752 94 -75.6752 95 -78.6963 96 -78.6963 97 -78.1881 98 -78.1881 99 -75.6347 100 -75.6347 101 -76.6647 102 -76.6647 103 -77.6319 104 -77.6319 105 -77.8772 106 -77.8772 107 -76.1737 108 -76.1737 109 -76.4655 110 -76.4655 111 -77.8245 112 -77.8245 113 -77.7558 114 -77.7558 115 -76.9661 116 -76.9661 117 -76.1944 118 -76.1944 119 -78.4755 120 -78.4755 121 -77.6956 122 -77.6956 123 -75.6905 124 -75.6905 125 -76.2354 126 -76.2354 127 -77.4411 128 -77.4411 129 -79.5824 130 -79.5824 131 -78.3418 132 -78.3418 133 -79.3759 134 -79.3759 135 -77.6899 136 -77.6899 137 -78.7618 138 -78.7618 139 -77.0641 140 -77.0641 141 -77.5873 142 -77.5873 143 -77.8565 144 -77.8565 145 -77.3520 146 -77.3520 147 -77.9397 148 -77.9397 149 -76.0652 150 -76.0652 151 -79.0687 152 -79.0687 153 -78.5912 154 -78.5912 155 -76.9319 156 -76.9319 157 -77.8420 158 -77.8420 159 -77.8754 160 -77.8754 161 -78.5374 162 -78.5374 163 -77.3467 164 -77.3467 165 -77.1946 166 -77.1946 167 -78.0266 168 -78.0266 169 -78.8799 170 -78.8799 171 -77.6342 172 -77.6342 173 -42.6097 174 -42.6097 175 -41.7074 176 -41.7074 177 -43.2172 178 -43.2172 179 -41.5460 180 -41.5460 181 -42.2285 182 -42.2285 183 -40.6363 184 -40.6363 185 -42.9411 186 -42.9411 187 -41.1013 188 -41.1013 189 -42.3432 190 -42.3432 191 -39.4692 192 -39.4692 193 -40.7723 194 -40.7723 195 -40.8995 196 -40.8995 197 -41.9522 198 -41.9522 199 -41.1926 200 -41.1926 201 -41.3037 202 -41.3037 203 -41.1949 204 -41.1949 205 -40.7933 206 -40.7933 207 -41.2285 208 -41.2285 209 -39.3269 210 -39.3269 211 -42.6807 212 -42.6807 213 -40.7128 214 -40.7128 215 -41.5457 216 -41.5457 217 -39.4863 218 -39.4863 219 -42.4860 220 -42.4860 221 -42.3145 222 -42.3145 223 -40.9991 224 -40.9991 225 -41.2273 226 -41.2273 227 -41.5385 228 -41.5385 229 -42.0212 230 -42.0212 231 -39.8395 232 -39.8395 233 -41.5314 234 -41.5314 235 -41.0179 236 -41.0179 237 -42.1055 238 -42.1055 239 -41.4703 240 -41.4703 241 -40.9183 242 -40.9183 243 -41.2788 244 -41.2788 245 -41.8823 246 -41.8823 247 -40.0850 248 -40.0850 249 -40.3201 250 -40.3201 251 -41.4242 252 -41.4242 253 -42.3745 254 -42.3745 255 -41.2289 256 -41.2289 257 -42.3941 258 -42.3941 259 -40.8953 260 -40.8953 E-fermi : -1.6203 XC(G=0): -5.0677 alpha+bet : -4.2727 Fermi energy: -1.6202558996 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2050 2.00000 2 -32.2050 2.00000 3 -31.9531 2.00000 4 -31.9531 2.00000 5 -31.2396 2.00000 6 -31.2396 2.00000 7 -30.7996 2.00000 8 -30.7996 2.00000 9 -30.6938 2.00000 10 -30.6938 2.00000 11 -30.3737 2.00000 12 -30.3737 2.00000 13 -29.9175 2.00000 14 -29.9175 2.00000 15 -29.6667 2.00000 16 -29.6667 2.00000 17 -27.3782 2.00000 18 -27.3342 2.00000 19 -26.7152 2.00000 20 -26.6704 2.00000 21 -26.5826 2.00000 22 -26.5406 2.00000 23 -26.5261 2.00000 24 -26.4684 2.00000 25 -25.8237 2.00000 26 -25.7534 2.00000 27 -25.2925 2.00000 28 -25.2205 2.00000 29 -24.8568 2.00000 30 -24.8012 2.00000 31 -24.6424 2.00000 32 -24.5988 2.00000 33 -24.1522 2.00000 34 -24.1285 2.00000 35 -24.0655 2.00000 36 -24.0330 2.00000 37 -23.7997 2.00000 38 -23.7001 2.00000 39 -23.4040 2.00000 40 -23.3973 2.00000 41 -23.3786 2.00000 42 -23.3711 2.00000 43 -23.3672 2.00000 44 -23.2479 2.00000 45 -23.2424 2.00000 46 -23.2159 2.00000 47 -23.1808 2.00000 48 -23.1756 2.00000 49 -23.1207 2.00000 50 -23.1147 2.00000 51 -23.0477 2.00000 52 -23.0469 2.00000 53 -23.0152 2.00000 54 -22.9969 2.00000 55 -22.7418 2.00000 56 -22.7401 2.00000 57 -22.7363 2.00000 58 -22.7124 2.00000 59 -22.5775 2.00000 60 -22.5587 2.00000 61 -22.5472 2.00000 62 -22.5433 2.00000 63 -22.5154 2.00000 64 -22.4923 2.00000 65 -22.4830 2.00000 66 -22.4713 2.00000 67 -22.4648 2.00000 68 -22.4499 2.00000 69 -22.4267 2.00000 70 -22.4114 2.00000 71 -22.3954 2.00000 72 -22.3922 2.00000 73 -22.3891 2.00000 74 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0.007044 4.33335 10.29919 12.29716 -0.040331 0.008904 -0.023906 7.37761 9.46771 12.29716 0.040331 -0.008904 -0.023906 5.16277 15.95986 9.46520 -0.012792 0.078423 -0.053002 6.54818 3.80704 9.46520 0.012792 -0.078423 -0.053002 6.65037 3.68787 19.80923 0.044520 -0.029391 0.028425 5.06058 16.07903 19.80923 -0.044520 0.029391 0.028425 4.17043 6.04172 17.53938 -0.009447 -0.001945 0.004731 7.54052 13.72518 17.53938 0.009447 0.001945 0.004731 7.84079 13.72912 11.57854 0.015252 -0.008580 0.000462 3.87016 6.03777 11.57854 -0.015252 0.008580 0.000462 8.49136 6.82891 6.67771 0.024340 -0.012104 0.013110 3.21959 12.93799 6.67771 -0.024340 0.012104 0.013110 9.80739 16.73923 14.26378 -0.027445 0.005436 0.016240 1.90356 3.02767 14.26378 0.027445 -0.005436 0.016240 3.95455 18.04353 6.24786 -0.002829 0.018929 -0.014817 7.75640 1.72337 6.24786 0.002829 -0.018929 -0.014817 3.24058 8.17202 14.48734 -0.055866 0.020831 0.004079 8.47038 11.59488 14.48734 0.055866 -0.020831 0.004079 4.60739 19.44028 6.53601 -0.011660 0.028336 -0.025295 7.10356 0.32662 6.53601 0.011660 -0.028336 -0.025295 3.60997 9.48919 15.25234 -0.021129 -0.045105 0.013381 8.10098 10.27770 15.25234 0.021129 0.045105 0.013381 7.92290 8.33957 6.30810 -0.006163 0.061250 0.028330 3.78805 11.42733 6.30810 0.006163 -0.061250 0.028330 9.17913 18.22273 14.43495 0.007120 -0.027053 -0.013581 2.53182 1.54417 14.43495 -0.007120 0.027053 -0.013581 8.34001 9.73283 6.88723 -0.017267 0.015354 0.015454 3.37095 10.03407 6.88723 0.017267 -0.015354 0.015454 9.38983 19.48175 15.36803 0.034726 0.032931 -0.015538 2.32113 0.28515 15.36803 -0.034726 -0.032931 -0.015538 8.71853 14.66294 8.89538 -0.013604 0.016468 0.009390 2.99242 5.10396 8.89538 0.013604 -0.016468 0.009390 3.28908 4.96840 20.27084 0.022910 -0.025639 -0.013355 8.42187 14.79850 20.27084 -0.022910 0.025639 -0.013355 7.72778 4.75420 16.90943 -0.004259 0.000011 -0.020143 3.98317 15.01270 16.90943 0.004259 -0.000011 -0.020143 4.33502 14.80365 11.99591 -0.029758 0.030036 0.026786 7.37593 4.96324 11.99591 0.029758 -0.030036 0.026786 8.03076 16.02789 8.51404 -0.007703 -0.014902 0.013921 3.68019 3.73901 8.51404 0.007703 0.014902 0.013921 4.41556 3.94084 20.74641 0.011774 0.008081 -0.025420 7.29539 15.82606 20.74641 -0.011774 -0.008081 -0.025420 6.83909 6.00576 16.50969 -0.003839 -0.000525 0.007395 4.87186 13.76113 16.50969 0.003839 0.000525 0.007395 5.11250 13.53330 12.54844 0.013001 -0.045064 0.094124 6.59846 6.23359 12.54844 -0.013001 0.045064 0.094124 3.39908 18.26802 12.47740 0.024403 -0.000210 0.038032 8.31187 1.49888 12.47740 -0.024403 0.000210 0.038032 8.88040 1.05355 16.94920 0.034297 -0.009803 0.034095 2.83055 18.71334 16.94920 -0.034297 0.009803 0.034095 2.31660 8.22819 20.41142 0.027953 0.011255 -0.012949 9.39436 11.53871 20.41142 -0.027953 -0.011255 -0.012949 10.06493 10.69710 8.96462 0.032882 0.025560 0.001890 1.64602 9.06979 8.96462 -0.032882 -0.025560 0.001890 4.12108 19.53034 13.15944 -0.061554 0.031490 0.030218 7.58987 0.23655 13.15944 0.061554 -0.031490 0.030218 7.44744 1.42886 16.48170 0.096145 0.034944 -0.005495 4.26352 18.33804 16.48170 -0.096145 -0.034944 -0.005495 3.60926 8.98567 20.82674 -0.049636 -0.023658 -0.014978 8.10169 10.78123 20.82674 0.049636 0.023658 -0.014978 8.89231 11.41245 8.31124 0.021251 0.005098 -0.007287 2.81864 8.35445 8.31124 -0.021251 -0.005098 -0.007287 7.47740 18.89190 9.09112 -0.032760 0.001824 0.018594 4.23356 0.87500 9.09112 0.032760 -0.001824 0.018594 3.68997 1.54033 20.31079 0.047458 0.040862 -0.018177 8.02098 18.22657 20.31079 -0.047458 -0.040862 -0.018177 6.44280 8.95459 17.08827 -0.019546 -0.034275 -0.010724 5.26816 10.81231 17.08827 0.019546 0.034275 -0.010724 4.78814 11.06874 12.70090 -0.055249 -0.027263 -0.022850 6.92282 8.69816 12.70090 0.055249 0.027263 -0.022850 8.70386 18.51186 8.24193 -0.017320 -0.028989 -0.032801 3.00709 1.25504 8.24193 0.017320 0.028989 -0.032801 2.20044 1.18129 20.77642 -0.065680 0.024830 0.050121 9.51051 18.58561 20.77642 0.065680 -0.024830 0.050121 7.74626 8.47956 16.35918 -0.010023 -0.008029 -0.020391 3.96469 11.28734 16.35918 0.010023 0.008029 -0.020391 3.87996 9.84139 13.06271 0.053091 0.050371 -0.011474 7.83099 9.92551 13.06271 -0.053091 -0.050371 -0.011474 4.90239 16.00574 8.51522 -0.011154 0.011917 0.040449 6.80856 3.76116 8.51522 0.011154 -0.011917 0.040449 7.14627 4.09712 20.53643 0.004142 -0.008268 -0.038857 4.56468 15.66978 20.53643 -0.004142 0.008268 -0.038857 3.90440 6.05077 16.59479 0.015912 0.014370 0.002226 7.80655 13.71613 16.59479 -0.015912 -0.014370 0.002226 7.92160 13.82622 12.57042 -0.011921 -0.006030 -0.019500 3.78936 5.94068 12.57042 0.011921 0.006030 -0.019500 5.05174 16.86975 9.82739 0.023280 -0.035156 -0.008625 6.65921 2.89715 9.82739 -0.023280 0.035156 -0.008625 7.13700 2.82156 19.63107 -0.009280 0.028172 -0.012299 4.57396 16.94534 19.63107 0.009280 -0.028172 -0.012299 4.26540 6.98953 17.83319 -0.020557 0.008590 -0.020387 7.44555 12.77737 17.83319 0.020557 -0.008590 -0.020387 8.26037 12.85502 11.37853 -0.016730 -0.013572 0.008499 3.45058 6.91188 11.37853 0.016730 0.013572 0.008499 8.20181 5.91430 6.42682 0.007734 0.030079 0.017793 3.50914 13.85259 6.42682 -0.007734 -0.030079 0.017793 9.29664 15.93303 14.52556 0.004581 -0.019245 0.016475 2.41431 3.83387 14.52556 -0.004581 0.019245 0.016475 9.47382 6.80235 6.79386 -0.009420 -0.024320 0.008365 2.23713 12.96454 6.79386 0.009420 0.024320 0.008365 10.67672 16.67610 14.74744 0.017218 -0.005876 0.001108 1.03424 3.09079 14.74744 -0.017218 0.005876 0.001108 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000003 -0.311426 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8561244877 eV energy without entropy= -1371.8561244877 energy(sigma->0) = -1371.85612449 d Force = 0.1495370E-01[ 0.992E-02, 0.200E-01] d Energy = 0.1556483E-01-0.611E-03 d Force =-0.5406943E+02[-0.541E+02,-0.541E+02] d Ewald =-0.5406941E+02-0.194E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015565 1 .order -0.014954 -0.019989 -0.009919 (g-gl).g = 0.524E-01 g.g = 0.518E-01 gl.gl = 0.600E-01 g(Force) = 0.518E-01 g(Stress)= 0.000E+00 ortho =-0.336E-02 gamma = 0.87409 trial = 0.40885 opt step = 0.66218 (harmonic = 0.81158) maximal distance =0.01881641 next E = -1371.859343 (d E = -0.01878) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1287001E-02 (-0.2286153E+00) number of electron 1119.9999947 magnetization augmentation part 70.0337324 magnetization free energy = -0.134997158316E+04 energy without entropy= -0.134997158316E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4735233E-02 (-0.5207471E-02) number of electron 1119.9999947 magnetization augmentation part 70.0338812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0185 1.0185 free energy = -0.134997631840E+04 energy without entropy= -0.134997631840E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2834431E-03 (-0.1206888E-03) number of electron 1119.9999947 magnetization augmentation part 70.0339142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4789 1.0249 1.9329 free energy = -0.134997603495E+04 energy without entropy= -0.134997603495E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.4026109E-04 (-0.9029845E-04) number of electron 1119.9999947 magnetization augmentation part 70.0339142 magnetization free energy = -0.134997599469E+04 energy without entropy= -0.134997599469E+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 -39.4877 2 -39.4877 3 -38.0803 4 -38.0803 5 -39.2244 6 -39.2244 7 -37.6413 8 -37.6413 9 -37.9582 10 -37.9582 11 -37.1958 12 -37.1958 13 -36.9349 14 -36.9349 15 -38.5118 16 -38.5118 17 -41.7947 18 -43.7777 19 -43.3902 20 -41.9086 21 -42.3003 22 -42.3003 23 -41.1428 24 -41.1428 25 -42.1687 26 -42.1687 27 -41.1070 28 -41.1070 29 -40.9196 30 -40.9196 31 -42.6154 32 -42.6154 33 -98.1541 34 -98.1541 35 -97.3763 36 -97.3763 37 -96.4581 38 -96.4581 39 -98.9128 40 -98.9128 41 -98.2965 42 -98.2965 43 -96.2797 44 -96.2797 45 -96.8792 46 -96.8792 47 -98.1143 48 -98.1143 49 -97.1476 50 -97.1476 51 -96.3298 52 -96.3298 53 -96.5531 54 -96.5531 55 -95.9137 56 -95.9137 57 -95.8803 58 -95.8803 59 -95.6353 60 -95.6353 61 -94.3627 62 -94.3627 63 -97.2190 64 -97.2190 65 -77.7787 66 -77.7787 67 -76.0912 68 -76.0912 69 -76.4095 70 -76.4095 71 -77.8543 72 -77.8543 73 -77.8140 74 -77.8140 75 -76.8395 76 -76.8395 77 -76.3479 78 -76.3479 79 -78.3597 80 -78.3597 81 -77.6245 82 -77.6245 83 -76.8908 84 -76.8908 85 -76.0620 86 -76.0620 87 -78.4230 88 -78.4230 89 -77.6281 90 -77.6281 91 -77.0776 92 -77.0776 93 -75.6780 94 -75.6780 95 -78.6940 96 -78.6940 97 -78.1959 98 -78.1959 99 -75.6286 100 -75.6286 101 -76.6651 102 -76.6651 103 -77.6330 104 -77.6330 105 -77.8690 106 -77.8690 107 -76.1736 108 -76.1736 109 -76.4632 110 -76.4632 111 -77.8263 112 -77.8263 113 -77.7543 114 -77.7543 115 -76.9661 116 -76.9661 117 -76.2028 118 -76.2028 119 -78.4755 120 -78.4755 121 -77.6925 122 -77.6925 123 -75.7026 124 -75.7026 125 -76.2399 126 -76.2399 127 -77.4478 128 -77.4478 129 -79.5920 130 -79.5920 131 -78.3428 132 -78.3428 133 -79.3756 134 -79.3756 135 -77.6882 136 -77.6882 137 -78.7613 138 -78.7613 139 -77.0678 140 -77.0678 141 -77.5902 142 -77.5902 143 -77.8596 144 -77.8596 145 -77.3465 146 -77.3465 147 -77.9351 148 -77.9351 149 -76.0558 150 -76.0558 151 -79.0661 152 -79.0661 153 -78.5846 154 -78.5846 155 -76.9348 156 -76.9348 157 -77.8382 158 -77.8382 159 -77.8724 160 -77.8724 161 -78.5341 162 -78.5341 163 -77.3515 164 -77.3515 165 -77.1931 166 -77.1931 167 -78.0278 168 -78.0278 169 -78.8805 170 -78.8805 171 -77.6329 172 -77.6329 173 -42.6257 174 -42.6257 175 -41.7061 176 -41.7061 177 -43.2286 178 -43.2286 179 -41.5448 180 -41.5448 181 -42.2281 182 -42.2281 183 -40.6372 184 -40.6372 185 -42.9336 186 -42.9336 187 -41.1035 188 -41.1035 189 -42.3428 190 -42.3428 191 -39.4757 192 -39.4757 193 -40.7788 194 -40.7788 195 -40.9176 196 -40.9176 197 -41.9485 198 -41.9485 199 -41.1826 200 -41.1826 201 -41.3052 202 -41.3052 203 -41.2018 204 -41.2018 205 -40.7827 206 -40.7827 207 -41.2287 208 -41.2287 209 -39.3098 210 -39.3098 211 -42.6802 212 -42.6802 213 -40.7036 214 -40.7036 215 -41.5407 216 -41.5407 217 -39.4797 218 -39.4797 219 -42.4773 220 -42.4773 221 -42.3038 222 -42.3038 223 -41.0064 224 -41.0064 225 -41.2246 226 -41.2246 227 -41.5281 228 -41.5281 229 -42.0095 230 -42.0095 231 -39.8445 232 -39.8445 233 -41.5325 234 -41.5325 235 -41.0074 236 -41.0074 237 -42.0901 238 -42.0901 239 -41.4759 240 -41.4759 241 -40.9160 242 -40.9160 243 -41.2703 244 -41.2703 245 -41.8766 246 -41.8766 247 -40.0911 248 -40.0911 249 -40.3164 250 -40.3164 251 -41.4194 252 -41.4194 253 -42.3667 254 -42.3667 255 -41.2285 256 -41.2285 257 -42.3919 258 -42.3919 259 -40.8931 260 -40.8931 E-fermi : -1.6209 XC(G=0): -5.0674 alpha+bet : -4.2727 Fermi energy: -1.6209371886 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2066 2.00000 2 -32.2066 2.00000 3 -31.9573 2.00000 4 -31.9573 2.00000 5 -31.2398 2.00000 6 -31.2398 2.00000 7 -30.7959 2.00000 8 -30.7959 2.00000 9 -30.6933 2.00000 10 -30.6933 2.00000 11 -30.3742 2.00000 12 -30.3742 2.00000 13 -29.9208 2.00000 14 -29.9208 2.00000 15 -29.6664 2.00000 16 -29.6664 2.00000 17 -27.3809 2.00000 18 -27.3369 2.00000 19 -26.7121 2.00000 20 -26.6672 2.00000 21 -26.5760 2.00000 22 -26.5412 2.00000 23 -26.5192 2.00000 24 -26.4690 2.00000 25 -25.8219 2.00000 26 -25.7518 2.00000 27 -25.2909 2.00000 28 -25.2191 2.00000 29 -24.8542 2.00000 30 -24.7987 2.00000 31 -24.6377 2.00000 32 -24.5943 2.00000 33 -24.1659 2.00000 34 -24.1421 2.00000 35 -24.0625 2.00000 36 -24.0298 2.00000 37 -23.7983 2.00000 38 -23.6972 2.00000 39 -23.4011 2.00000 40 -23.3950 2.00000 41 -23.3744 2.00000 42 -23.3670 2.00000 43 -23.3589 2.00000 44 -23.2550 2.00000 45 -23.2371 2.00000 46 -23.2225 2.00000 47 -23.1805 2.00000 48 -23.1760 2.00000 49 -23.1114 2.00000 50 -23.1098 2.00000 51 -23.0429 2.00000 52 -23.0422 2.00000 53 -23.0139 2.00000 54 -22.9957 2.00000 55 -22.7380 2.00000 56 -22.7368 2.00000 57 -22.7328 2.00000 58 -22.7079 2.00000 59 -22.5767 2.00000 60 -22.5535 2.00000 61 -22.5452 2.00000 62 -22.5370 2.00000 63 -22.5071 2.00000 64 -22.4906 2.00000 65 -22.4884 2.00000 66 -22.4796 2.00000 67 -22.4634 2.00000 68 -22.4498 2.00000 69 -22.4210 2.00000 70 -22.4156 2.00000 71 -22.3920 2.00000 72 -22.3898 2.00000 73 -22.3878 2.00000 74 -22.3788 2.00000 75 -22.3541 2.00000 76 -22.3199 2.00000 77 -22.3188 2.00000 78 -22.2950 2.00000 79 -22.2747 2.00000 80 -22.2602 2.00000 81 -22.2582 2.00000 82 -22.2468 2.00000 83 -22.2321 2.00000 84 -22.2314 2.00000 85 -22.2028 2.00000 86 -22.1751 2.00000 87 -22.0938 2.00000 88 -22.0789 2.00000 89 -22.0157 2.00000 90 -22.0144 2.00000 91 -21.8753 2.00000 92 -21.8557 2.00000 93 -21.8550 2.00000 94 -21.8362 2.00000 95 -21.6811 2.00000 96 -21.6643 2.00000 97 -21.6261 2.00000 98 -21.6026 2.00000 99 -21.5850 2.00000 100 -21.5592 2.00000 101 -21.5554 2.00000 102 -21.5487 2.00000 103 -21.5044 2.00000 104 -21.4579 2.00000 105 -21.1403 2.00000 106 -21.1289 2.00000 107 -21.0622 2.00000 108 -21.0536 2.00000 109 -20.9804 2.00000 110 -20.9336 2.00000 111 -20.8821 2.00000 112 -20.8481 2.00000 113 -20.6844 2.00000 114 -20.6509 2.00000 115 -20.5655 2.00000 116 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18.94800 20.36450 -0.030062 0.081711 -0.032723 7.30984 9.26936 16.73579 0.026152 0.067038 -0.000589 4.40112 10.49753 16.73579 -0.026152 -0.067038 -0.000589 4.32961 10.29941 12.29796 -0.033986 0.002845 -0.002269 7.38134 9.46749 12.29796 0.033986 -0.002845 -0.002269 5.16328 15.96129 9.46581 -0.024317 0.083170 -0.107705 6.54767 3.80560 9.46581 0.024317 -0.083170 -0.107705 6.65087 3.68785 19.80970 0.037267 -0.032243 0.020370 5.06008 16.07904 19.80970 -0.037267 0.032243 0.020370 4.17166 6.04244 17.54011 -0.013177 -0.018901 -0.010830 7.53929 13.72445 17.54011 0.013177 0.018901 -0.010830 7.84074 13.72984 11.57818 0.026371 -0.038857 0.039553 3.87021 6.03706 11.57818 -0.026371 0.038857 0.039553 8.49216 6.82896 6.68009 0.032773 -0.044069 0.010666 3.21879 12.93794 6.68009 -0.032773 0.044069 0.010666 9.80596 16.73854 14.26441 -0.014992 0.010372 0.004184 1.90499 3.02835 14.26441 0.014992 -0.010372 0.004184 3.95531 18.04548 6.24770 -0.005396 -0.004643 -0.013827 7.75565 1.72142 6.24770 0.005396 0.004643 -0.013827 3.23897 8.16983 14.49128 -0.054596 0.021613 0.002058 8.47198 11.59707 14.49128 0.054596 -0.021613 0.002058 4.60658 19.44202 6.53467 -0.004905 0.036632 -0.021553 7.10437 0.32488 6.53467 0.004905 -0.036632 -0.021553 3.60869 9.48892 15.25311 -0.022766 -0.049299 0.006033 8.10226 10.27798 15.25311 0.022766 0.049299 0.006033 7.92335 8.34018 6.31048 -0.009583 0.062584 0.024456 3.78760 11.42672 6.31048 0.009583 -0.062584 0.024456 9.17789 18.22162 14.43552 0.010401 -0.037215 -0.015461 2.53306 1.54527 14.43552 -0.010401 0.037215 -0.015461 8.33965 9.73361 6.88941 -0.033330 0.007435 -0.000953 3.37130 10.03329 6.88941 0.033330 -0.007435 -0.000953 9.38859 19.48102 15.36759 0.038429 0.034878 -0.007833 2.32236 0.28588 15.36759 -0.038429 -0.034878 -0.007833 8.71848 14.66256 8.89491 -0.012873 0.013839 0.011733 2.99247 5.10433 8.89491 0.012873 -0.013839 0.011733 3.29031 4.96822 20.27114 0.018207 -0.019683 -0.011872 8.42064 14.79867 20.27114 -0.018207 0.019683 -0.011872 7.72872 4.75505 16.90952 0.008742 -0.013268 -0.028091 3.98223 15.01184 16.90952 -0.008742 0.013268 -0.028091 4.33645 14.80468 11.99518 -0.063523 0.061888 0.046868 7.37450 4.96222 11.99518 0.063523 -0.061888 0.046868 8.03141 16.02759 8.51345 -0.008183 -0.027132 0.032288 3.67954 3.73931 8.51345 0.008183 0.027132 0.032288 4.41712 3.94044 20.74695 -0.010431 0.025012 -0.065872 7.29384 15.82645 20.74695 0.010431 -0.025012 -0.065872 6.83940 6.00625 16.51041 -0.000926 -0.006510 0.013321 4.87155 13.76065 16.51041 0.000926 0.006510 0.013321 5.11215 13.53354 12.54760 0.010641 -0.048927 0.108352 6.59880 6.23336 12.54760 -0.010641 0.048927 0.108352 3.39912 18.26529 12.47805 0.027151 0.009066 0.031129 8.31183 1.50161 12.47805 -0.027151 -0.009066 0.031129 8.88477 1.04753 16.95288 0.049084 0.003792 0.039406 2.82618 18.71937 16.95288 -0.049084 -0.003792 0.039406 2.31602 8.22675 20.40866 0.047829 0.040929 -0.009042 9.39493 11.54014 20.40866 -0.047829 -0.040929 -0.009042 10.06605 10.69475 8.96944 0.046630 0.027676 0.004029 1.64490 9.07215 8.96944 -0.046630 -0.027676 0.004029 4.11806 19.53023 13.15930 -0.069638 0.023787 0.007162 7.59289 0.23667 13.15930 0.069638 -0.023787 0.007162 7.45447 1.43102 16.48294 0.105953 0.033632 -0.005525 4.25648 18.33588 16.48294 -0.105953 -0.033632 -0.005525 3.60902 8.98613 20.82424 -0.050570 -0.028028 -0.010377 8.10193 10.78077 20.82424 0.050570 0.028028 -0.010377 8.89951 11.41445 8.31104 0.019244 -0.003792 -0.006733 2.81144 8.35245 8.31104 -0.019244 0.003792 -0.006733 7.47586 18.89126 9.09303 -0.025821 0.009320 0.021449 4.23509 0.87563 9.09303 0.025821 -0.009320 0.021449 3.68844 1.54233 20.30951 0.062191 0.053294 -0.018701 8.02251 18.22457 20.30951 -0.062191 -0.053294 -0.018701 6.44198 8.95471 17.08870 -0.031959 -0.042798 -0.003342 5.26897 10.81219 17.08870 0.031959 0.042798 -0.003342 4.78317 11.06917 12.70383 -0.063134 -0.039781 -0.030485 6.92778 8.69773 12.70383 0.063134 0.039781 -0.030485 8.69893 18.50986 8.23992 -0.019088 -0.013977 -0.020450 3.01202 1.25703 8.23992 0.019088 0.013977 -0.020450 2.20075 1.18221 20.77574 -0.086906 0.028942 0.058334 9.51021 18.58468 20.77574 0.086906 -0.028942 0.058334 7.74485 8.47926 16.35827 -0.008275 -0.019961 -0.023812 3.96610 11.28764 16.35827 0.008275 0.019961 -0.023812 3.87755 9.83847 13.06335 0.064933 0.062378 -0.031394 7.83340 9.92842 13.06335 -0.064933 -0.062378 -0.031394 4.90146 16.00795 8.51512 0.001450 0.005401 0.084284 6.80949 3.75894 8.51512 -0.001450 -0.005401 0.084284 7.15015 4.09685 20.53451 0.006980 -0.002265 -0.031187 4.56080 15.67005 20.53451 -0.006980 0.002265 -0.031187 3.90570 6.05175 16.59540 0.017011 0.011271 0.005914 7.80525 13.71515 16.59540 -0.017011 -0.011271 0.005914 7.92099 13.82599 12.57119 -0.015496 -0.006451 -0.053768 3.78996 5.94091 12.57119 0.015496 0.006451 -0.053768 5.05475 16.87195 9.82717 0.023107 -0.038727 -0.005262 6.65620 2.89495 9.82717 -0.023107 0.038727 -0.005262 7.13628 2.82119 19.63067 -0.008734 0.021437 -0.013701 4.57467 16.94570 19.63067 0.008734 -0.021437 -0.013701 4.26947 6.99039 17.83267 -0.022244 0.014511 -0.015262 7.44149 12.77650 17.83267 0.022244 -0.014511 -0.015262 8.25980 12.85468 11.37861 -0.024025 0.007879 0.011635 3.45116 6.91222 11.37861 0.024025 -0.007879 0.011635 8.20224 5.91374 6.42842 0.017653 0.062126 0.026467 3.50871 13.85315 6.42842 -0.017653 -0.062126 0.026467 9.29640 15.93192 14.52682 0.002664 -0.021745 0.017227 2.41456 3.83497 14.52682 -0.002664 0.021745 0.017227 9.47516 6.80232 6.79482 -0.024802 -0.024026 0.006598 2.23579 12.96458 6.79482 0.024802 0.024026 0.006598 10.67625 16.67644 14.74667 0.011836 -0.007246 -0.000152 1.03470 3.09045 14.74667 -0.011836 0.007246 -0.000152 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000002 -0.289022 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8600912123 eV energy without entropy= -1371.8600912123 energy(sigma->0) = -1371.86009121 d Force = 0.3565265E-02[ 0.985E-03, 0.615E-02] d Energy = 0.3966725E-02-0.401E-03 d Force =-0.3349729E+02[-0.335E+02,-0.335E+02] d Ewald =-0.3349728E+02-0.376E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5113977E-02 (-0.6574017E+00) number of electron 1119.9999944 magnetization augmentation part 70.0265589 magnetization free energy = -0.134998114893E+04 energy without entropy= -0.134998114893E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1309303E-01 (-0.1526576E-01) number of electron 1119.9999944 magnetization augmentation part 70.0280415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9678 0.9678 free energy = -0.134999424196E+04 energy without entropy= -0.134999424196E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.7645257E-03 (-0.4270620E-03) number of electron 1119.9999944 magnetization augmentation part 70.0264717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3570 1.0340 1.6800 free energy = -0.134999347744E+04 energy without entropy= -0.134999347744E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1601105E-03 (-0.2689798E-03) number of electron 1119.9999944 magnetization augmentation part 70.0259681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3450 2.1148 0.9601 0.9601 free energy = -0.134999331733E+04 energy without entropy= -0.134999331733E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1291370E-04 (-0.5226477E-04) number of electron 1119.9999944 magnetization augmentation part 70.0259681 magnetization free energy = -0.134999330442E+04 energy without entropy= -0.134999330442E+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 -39.4879 2 -39.4879 3 -38.0789 4 -38.0789 5 -39.2174 6 -39.2174 7 -37.6421 8 -37.6421 9 -37.9614 10 -37.9614 11 -37.1955 12 -37.1955 13 -36.9376 14 -36.9376 15 -38.5119 16 -38.5119 17 -41.7972 18 -43.7842 19 -43.3769 20 -41.9147 21 -42.3030 22 -42.3030 23 -41.1378 24 -41.1378 25 -42.1652 26 -42.1652 27 -41.1052 28 -41.1052 29 -40.9310 30 -40.9310 31 -42.6145 32 -42.6145 33 -98.1535 34 -98.1535 35 -97.3784 36 -97.3784 37 -96.4696 38 -96.4696 39 -98.9165 40 -98.9165 41 -98.2940 42 -98.2940 43 -96.2758 44 -96.2758 45 -96.8898 46 -96.8898 47 -98.1176 48 -98.1176 49 -97.1424 50 -97.1424 51 -96.3317 52 -96.3317 53 -96.5558 54 -96.5558 55 -95.9228 56 -95.9228 57 -95.8884 58 -95.8884 59 -95.6340 60 -95.6340 61 -94.3623 62 -94.3623 63 -97.2220 64 -97.2220 65 -77.7907 66 -77.7907 67 -76.0778 68 -76.0778 69 -76.4383 70 -76.4383 71 -77.8595 72 -77.8595 73 -77.8131 74 -77.8131 75 -76.8318 76 -76.8318 77 -76.3672 78 -76.3672 79 -78.3475 80 -78.3475 81 -77.6228 82 -77.6228 83 -76.8940 84 -76.8940 85 -76.1088 86 -76.1088 87 -78.4288 88 -78.4288 89 -77.6281 90 -77.6281 91 -77.0804 92 -77.0804 93 -75.6669 94 -75.6669 95 -78.6968 96 -78.6968 97 -78.1579 98 -78.1579 99 -75.6399 100 -75.6399 101 -76.6574 102 -76.6574 103 -77.6414 104 -77.6414 105 -77.8920 106 -77.8920 107 -76.1771 108 -76.1771 109 -76.4866 110 -76.4866 111 -77.8241 112 -77.8241 113 -77.7555 114 -77.7555 115 -76.9684 116 -76.9684 117 -76.1805 118 -76.1805 119 -78.4896 120 -78.4896 121 -77.6822 122 -77.6822 123 -75.6961 124 -75.6961 125 -76.2350 126 -76.2350 127 -77.4495 128 -77.4495 129 -79.5983 130 -79.5983 131 -78.3434 132 -78.3434 133 -79.3817 134 -79.3817 135 -77.6858 136 -77.6858 137 -78.7642 138 -78.7642 139 -77.0716 140 -77.0716 141 -77.5927 142 -77.5927 143 -77.8533 144 -77.8533 145 -77.3455 146 -77.3455 147 -77.9268 148 -77.9268 149 -76.0624 150 -76.0624 151 -79.0504 152 -79.0504 153 -78.5645 154 -78.5645 155 -76.9327 156 -76.9327 157 -77.8405 158 -77.8405 159 -77.8737 160 -77.8737 161 -78.5354 162 -78.5354 163 -77.3526 164 -77.3526 165 -77.1875 166 -77.1875 167 -78.0308 168 -78.0308 169 -78.8768 170 -78.8768 171 -77.6355 172 -77.6355 173 -42.6385 174 -42.6385 175 -41.7093 176 -41.7093 177 -43.2417 178 -43.2417 179 -41.5538 180 -41.5538 181 -42.2586 182 -42.2586 183 -40.6230 184 -40.6230 185 -42.9367 186 -42.9367 187 -41.1022 188 -41.1022 189 -42.3518 190 -42.3518 191 -39.4892 192 -39.4892 193 -40.7782 194 -40.7782 195 -40.8962 196 -40.8962 197 -41.9604 198 -41.9604 199 -41.1959 200 -41.1959 201 -41.3157 202 -41.3157 203 -41.1552 204 -41.1552 205 -40.7751 206 -40.7751 207 -41.2133 208 -41.2133 209 -39.3084 210 -39.3084 211 -42.6544 212 -42.6544 213 -40.7051 214 -40.7051 215 -41.5305 216 -41.5305 217 -39.4907 218 -39.4907 219 -42.4550 220 -42.4550 221 -42.2786 222 -42.2786 223 -40.9826 224 -40.9826 225 -41.2129 226 -41.2129 227 -41.5329 228 -41.5329 229 -41.9740 230 -41.9740 231 -39.8206 232 -39.8206 233 -41.5251 234 -41.5251 235 -41.0177 236 -41.0177 237 -42.1126 238 -42.1126 239 -41.4883 240 -41.4883 241 -40.9164 242 -40.9164 243 -41.2772 244 -41.2772 245 -41.8934 246 -41.8934 247 -40.1083 248 -40.1083 249 -40.3077 250 -40.3077 251 -41.4217 252 -41.4217 253 -42.3702 254 -42.3702 255 -41.2260 256 -41.2260 257 -42.3963 258 -42.3963 259 -40.8896 260 -40.8896 E-fermi : -1.6224 XC(G=0): -5.0653 alpha+bet : -4.2727 Fermi energy: -1.6223809794 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2069 2.00000 2 -32.2069 2.00000 3 -31.9506 2.00000 4 -31.9506 2.00000 5 -31.2400 2.00000 6 -31.2400 2.00000 7 -30.7946 2.00000 8 -30.7946 2.00000 9 -30.6963 2.00000 10 -30.6963 2.00000 11 -30.3752 2.00000 12 -30.3751 2.00000 13 -29.9206 2.00000 14 -29.9206 2.00000 15 -29.6693 2.00000 16 -29.6693 2.00000 17 -27.3807 2.00000 18 -27.3370 2.00000 19 -26.7079 2.00000 20 -26.6628 2.00000 21 -26.5695 2.00000 22 -26.5400 2.00000 23 -26.5127 2.00000 24 -26.4675 2.00000 25 -25.8139 2.00000 26 -25.7442 2.00000 27 -25.2943 2.00000 28 -25.2222 2.00000 29 -24.8484 2.00000 30 -24.7915 2.00000 31 -24.6429 2.00000 32 -24.5995 2.00000 33 -24.1778 2.00000 34 -24.1540 2.00000 35 -24.0730 2.00000 36 -24.0411 2.00000 37 -23.7824 2.00000 38 -23.6783 2.00000 39 -23.4086 2.00000 40 -23.4041 2.00000 41 -23.3773 2.00000 42 -23.3702 2.00000 43 -23.3346 2.00000 44 -23.2566 2.00000 45 -23.2323 2.00000 46 -23.2000 2.00000 47 -23.1792 2.00000 48 -23.1784 2.00000 49 -23.1248 2.00000 50 -23.1189 2.00000 51 -23.0492 2.00000 52 -23.0462 2.00000 53 -23.0181 2.00000 54 -23.0002 2.00000 55 -22.7384 2.00000 56 -22.7353 2.00000 57 -22.7264 2.00000 58 -22.6959 2.00000 59 -22.5704 2.00000 60 -22.5582 2.00000 61 -22.5419 2.00000 62 -22.5366 2.00000 63 -22.5142 2.00000 64 -22.4854 2.00000 65 -22.4738 2.00000 66 -22.4579 2.00000 67 -22.4571 2.00000 68 -22.4412 2.00000 69 -22.4255 2.00000 70 -22.3921 2.00000 71 -22.3897 2.00000 72 -22.3869 2.00000 73 -22.3827 2.00000 74 -22.3801 2.00000 75 -22.3497 2.00000 76 -22.3171 2.00000 77 -22.3149 2.00000 78 -22.2987 2.00000 79 -22.2737 2.00000 80 -22.2588 2.00000 81 -22.2524 2.00000 82 -22.2464 2.00000 83 -22.2364 2.00000 84 -22.2357 2.00000 85 -22.2022 2.00000 86 -22.1755 2.00000 87 -22.0899 2.00000 88 -22.0745 2.00000 89 -22.0268 2.00000 90 -22.0256 2.00000 91 -21.8722 2.00000 92 -21.8530 2.00000 93 -21.8525 2.00000 94 -21.8331 2.00000 95 -21.6728 2.00000 96 -21.6577 2.00000 97 -21.6295 2.00000 98 -21.6091 2.00000 99 -21.5683 2.00000 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9.16893 10.51428 8.61729 0.024924 0.014696 0.011046 2.54202 9.25262 8.61729 -0.024924 -0.014696 0.011046 8.35784 19.22043 8.83255 -0.036613 -0.026055 -0.049260 3.35311 0.54647 8.83255 0.036613 0.026055 -0.049260 3.04480 0.81909 20.36369 0.006536 0.036840 0.010532 8.66615 18.94781 20.36369 -0.006536 -0.036840 0.010532 7.30884 9.26922 16.73592 0.010253 0.026175 0.004134 4.40212 10.49768 16.73592 -0.010253 -0.026175 0.004134 4.32308 10.29981 12.29917 -0.016361 0.007637 -0.010884 7.38787 9.46709 12.29917 0.016361 -0.007637 -0.010884 5.16361 15.96515 9.46469 0.019300 0.012895 -0.042139 6.54734 3.80174 9.46469 -0.019300 -0.012895 -0.042139 6.65238 3.68721 19.81084 -0.015181 -0.019526 -0.010604 5.05858 16.07969 19.81084 0.015181 0.019526 -0.010604 4.17334 6.04322 17.54104 0.002339 0.013078 0.006042 7.53761 13.72368 17.54104 -0.002339 -0.013078 0.006042 7.84116 13.73022 11.57838 0.022182 -0.026607 0.038309 3.86979 6.03668 11.57838 -0.022182 0.026607 0.038309 8.49406 6.82820 6.68405 0.008071 -0.018282 0.019696 3.21690 12.93869 6.68405 -0.008071 0.018282 0.019696 9.80343 16.73767 14.26548 0.008063 0.006643 0.015067 1.90753 3.02923 14.26548 -0.008063 -0.006643 0.015067 3.95639 18.04846 6.24718 -0.008314 -0.026971 -0.010720 7.75456 1.71843 6.24718 0.008314 0.026971 -0.010720 3.23539 8.16679 14.49752 -0.050527 0.008961 -0.002108 8.47556 11.60011 14.49752 0.050527 -0.008961 -0.002108 4.60520 19.44547 6.53214 0.019349 0.052872 -0.010583 7.10575 0.32143 6.53214 -0.019349 -0.052872 -0.010583 3.60624 9.48754 15.25444 -0.013483 -0.043438 0.017881 8.10471 10.27935 15.25444 0.013483 0.043438 0.017881 7.92388 8.34233 6.31471 0.010905 -0.014782 0.023883 3.78707 11.42457 6.31471 -0.010905 0.014782 0.023883 9.17613 18.21918 14.43613 0.003643 -0.003572 -0.012092 2.53482 1.54772 14.43613 -0.003643 0.003572 -0.012092 8.33845 9.73497 6.89283 -0.021800 0.007223 0.002345 3.37251 10.03192 6.89283 0.021800 -0.007223 0.002345 9.38738 19.48053 15.36674 0.036152 0.032806 -0.008756 2.32357 0.28637 15.36674 -0.036152 -0.032806 -0.008756 8.71816 14.66224 8.89441 0.009813 -0.009036 0.001107 2.99279 5.10466 8.89441 -0.009813 0.009036 0.001107 3.29260 4.96756 20.27139 0.010512 -0.008999 -0.003399 8.41836 14.79933 20.27139 -0.010512 0.008999 -0.003399 7.73036 4.75614 16.90911 0.007736 -0.014381 -0.028743 3.98059 15.01076 16.90911 -0.007736 0.014381 -0.028743 4.33748 14.80749 11.99494 -0.034958 0.023660 0.022801 7.37348 4.95941 11.99494 0.034958 -0.023660 0.022801 8.03228 16.02658 8.51315 -0.007429 -0.007962 0.018431 3.67867 3.74031 8.51315 0.007429 0.007962 0.018431 4.41937 3.94030 20.74655 0.010474 0.014489 -0.026436 7.29158 15.82660 20.74655 -0.010474 -0.014489 -0.026436 6.83986 6.00689 16.51179 -0.001916 -0.000875 0.004711 4.87109 13.76001 16.51179 0.001916 0.000875 0.004711 5.11181 13.53298 12.54834 -0.006994 0.022770 -0.012748 6.59914 6.23392 12.54834 0.006994 -0.022770 -0.012748 3.39970 18.26115 12.47967 0.032496 0.028822 0.020146 8.31125 1.50575 12.47967 -0.032496 -0.028822 0.020146 8.89259 1.03812 16.95942 0.036305 0.000329 0.043616 2.81837 18.72878 16.95942 -0.036305 -0.000329 0.043616 2.31604 8.22527 20.40414 0.054868 0.055369 -0.005418 9.39492 11.54162 20.40414 -0.054868 -0.055369 -0.005418 10.06872 10.69157 8.97710 0.011973 0.015298 -0.012100 1.64223 9.07533 8.97710 -0.011973 -0.015298 -0.012100 4.11198 19.53049 13.15921 -0.056538 0.025881 0.005355 7.59898 0.23640 13.15921 0.056538 -0.025881 0.005355 7.46758 1.43506 16.48480 0.120909 0.021710 -0.000926 4.24337 18.33183 16.48480 -0.120909 -0.021710 -0.000926 3.60768 8.98632 20.82011 -0.019511 -0.034328 0.009261 8.10327 10.78058 20.82011 0.019511 0.034328 0.009261 8.91121 11.41753 8.31059 0.012684 -0.020087 -0.003294 2.79974 8.34936 8.31059 -0.012684 0.020087 -0.003294 7.47295 18.89044 9.09646 -0.003215 0.025020 0.021523 4.23801 0.87645 9.09646 0.003215 -0.025020 0.021523 3.68723 1.54650 20.30715 0.012476 -0.013567 -0.015952 8.02372 18.22039 20.30715 -0.012476 0.013567 -0.015952 6.44009 8.95407 17.08931 0.000243 -0.025541 -0.015386 5.27086 10.81282 17.08931 -0.000243 0.025541 -0.015386 4.77415 11.06909 12.70786 -0.049213 -0.016804 -0.028941 6.93680 8.69781 12.70786 0.049213 0.016804 -0.028941 8.69081 18.50646 8.23638 -0.027828 0.027517 0.014464 3.02015 1.26044 8.23638 0.027828 -0.027517 0.014464 2.19956 1.18423 20.77578 -0.017609 -0.012886 0.015667 9.51139 18.58267 20.77578 0.017609 0.012886 0.015667 7.74246 8.47840 16.35639 -0.018656 0.007117 -0.014248 3.96849 11.28849 16.35639 0.018656 -0.007117 -0.014248 3.87499 9.83507 13.06376 0.049089 0.046842 -0.022112 7.83596 9.93182 13.06376 -0.049089 -0.046842 -0.022112 4.90003 16.01155 8.51657 -0.020894 0.012473 0.005192 6.81092 3.75535 8.51657 0.020894 -0.012473 0.005192 7.15639 4.09637 20.53089 0.033203 0.019059 0.006921 4.55456 15.67053 20.53089 -0.033203 -0.019059 0.006921 3.90807 6.05351 16.59648 0.011617 0.002060 -0.009452 7.80288 13.71338 16.59648 -0.011617 -0.002060 -0.009452 7.91975 13.82550 12.57138 -0.014673 -0.005130 -0.049885 3.79120 5.94140 12.57138 0.014673 0.005130 -0.049885 5.05994 16.87467 9.82673 0.014921 0.015978 0.011783 6.65102 2.89223 9.82673 -0.014921 -0.015978 0.011783 7.13499 2.82103 19.62979 0.008913 -0.013557 -0.017851 4.57596 16.94587 19.62979 -0.008913 0.013557 -0.017851 4.27544 6.99203 17.83156 -0.025045 -0.007813 -0.010205 7.43551 12.77486 17.83156 0.025045 0.007813 -0.010205 8.25843 12.85431 11.37897 -0.017259 0.003952 0.010049 3.45252 6.91259 11.37897 0.017259 -0.003952 0.010049 8.20327 5.91405 6.43144 0.016533 0.044581 0.022291 3.50768 13.85285 6.43144 -0.016533 -0.044581 0.022291 9.29607 15.92976 14.52913 0.002652 -0.015153 0.014401 2.41488 3.83713 14.52913 -0.002652 0.015153 0.014401 9.47680 6.80180 6.79644 -0.006411 -0.027092 0.008921 2.23416 12.96509 6.79644 0.006411 0.027092 0.008921 10.67575 16.67684 14.74544 -0.009698 -0.006530 -0.008140 1.03521 3.09006 14.74544 0.009698 0.006530 -0.008140 ----------------------------------------------------------------------------------- total drift: 0.000001 -0.000002 -0.287472 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8789436042 eV energy without entropy= -1371.8789436042 energy(sigma->0) = -1371.87894360 d Force = 0.1804976E-01[ 0.107E-01, 0.253E-01] d Energy = 0.1885239E-01-0.803E-03 d Force =-0.5409600E+02[-0.541E+02,-0.541E+02] d Ewald =-0.5409598E+02-0.266E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018852 1 .order -0.018050 -0.025350 -0.010750 (g-gl).g = 0.520E-01 g.g = 0.599E-01 gl.gl = 0.518E-01 g(Force) = 0.599E-01 g(Stress)= 0.000E+00 ortho = 0.389E-02 gamma = 1.00319 trial = 0.39762 opt step = 0.59377 (harmonic = 0.69039) maximal distance =0.01957882 next E = -1371.881691 (d E = -0.02160) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4002170E-03 (-0.1594635E+00) number of electron 1119.9999944 magnetization augmentation part 70.0224058 magnetization free energy = -0.134999291711E+04 energy without entropy= -0.134999291711E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3221060E-02 (-0.3702271E-02) number of electron 1119.9999944 magnetization augmentation part 70.0230378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9895 0.9895 free energy = -0.134999613817E+04 energy without entropy= -0.134999613817E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1846036E-03 (-0.9788851E-04) number of electron 1119.9999944 magnetization augmentation part 70.0224858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 1.0193 1.7565 free energy = -0.134999595357E+04 energy without entropy= -0.134999595357E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3224143E-04 (-0.6171972E-04) number of electron 1119.9999944 magnetization augmentation part 70.0224858 magnetization free energy = -0.134999592133E+04 energy without entropy= -0.134999592133E+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 -39.4874 2 -39.4874 3 -38.0786 4 -38.0786 5 -39.2122 6 -39.2122 7 -37.6428 8 -37.6428 9 -37.9633 10 -37.9633 11 -37.1948 12 -37.1948 13 -36.9397 14 -36.9397 15 -38.5119 16 -38.5119 17 -41.7989 18 -43.7878 19 -43.3683 20 -41.9182 21 -42.3046 22 -42.3046 23 -41.1349 24 -41.1349 25 -42.1634 26 -42.1634 27 -41.1039 28 -41.1039 29 -40.9397 30 -40.9397 31 -42.6137 32 -42.6137 33 -98.1540 34 -98.1540 35 -97.3791 36 -97.3791 37 -96.4756 38 -96.4756 39 -98.9181 40 -98.9181 41 -98.2927 42 -98.2927 43 -96.2749 44 -96.2749 45 -96.8963 46 -96.8963 47 -98.1193 48 -98.1193 49 -97.1390 50 -97.1390 51 -96.3330 52 -96.3330 53 -96.5560 54 -96.5560 55 -95.9274 56 -95.9274 57 -95.8927 58 -95.8927 59 -95.6336 60 -95.6336 61 -94.3629 62 -94.3629 63 -97.2228 64 -97.2228 65 -77.7953 66 -77.7953 67 -76.0726 68 -76.0726 69 -76.4533 70 -76.4533 71 -77.8593 72 -77.8593 73 -77.8116 74 -77.8116 75 -76.8273 76 -76.8273 77 -76.3739 78 -76.3739 79 -78.3416 80 -78.3416 81 -77.6216 82 -77.6216 83 -76.8965 84 -76.8965 85 -76.1278 86 -76.1278 87 -78.4322 88 -78.4322 89 -77.6276 90 -77.6276 91 -77.0816 92 -77.0816 93 -75.6698 94 -75.6698 95 -78.6975 96 -78.6975 97 -78.1428 98 -78.1428 99 -75.6509 100 -75.6509 101 -76.6547 102 -76.6547 103 -77.6453 104 -77.6453 105 -77.8979 106 -77.8979 107 -76.1766 108 -76.1766 109 -76.4989 110 -76.4989 111 -77.8238 112 -77.8238 113 -77.7582 114 -77.7582 115 -76.9670 116 -76.9670 117 -76.1726 118 -76.1726 119 -78.4954 120 -78.4954 121 -77.6786 122 -77.6786 123 -75.6894 124 -75.6894 125 -76.2339 126 -76.2339 127 -77.4508 128 -77.4508 129 -79.5990 130 -79.5990 131 -78.3453 132 -78.3453 133 -79.3848 134 -79.3848 135 -77.6847 136 -77.6847 137 -78.7651 138 -78.7651 139 -77.0732 140 -77.0732 141 -77.5939 142 -77.5939 143 -77.8507 144 -77.8507 145 -77.3462 146 -77.3462 147 -77.9227 148 -77.9227 149 -76.0674 150 -76.0674 151 -79.0439 152 -79.0439 153 -78.5560 154 -78.5560 155 -76.9322 156 -76.9322 157 -77.8437 158 -77.8437 159 -77.8753 160 -77.8753 161 -78.5363 162 -78.5363 163 -77.3534 164 -77.3534 165 -77.1862 166 -77.1862 167 -78.0319 168 -78.0319 169 -78.8747 170 -78.8747 171 -77.6373 172 -77.6373 173 -42.6427 174 -42.6427 175 -41.7119 176 -41.7119 177 -43.2462 178 -43.2462 179 -41.5591 180 -41.5591 181 -42.2740 182 -42.2740 183 -40.6164 184 -40.6164 185 -42.9385 186 -42.9385 187 -41.1017 188 -41.1017 189 -42.3560 190 -42.3560 191 -39.4957 192 -39.4957 193 -40.7778 194 -40.7778 195 -40.8862 196 -40.8862 197 -41.9657 198 -41.9657 199 -41.2022 200 -41.2022 201 -41.3208 202 -41.3208 203 -41.1325 204 -41.1325 205 -40.7728 206 -40.7728 207 -41.2057 208 -41.2057 209 -39.3102 210 -39.3102 211 -42.6412 212 -42.6412 213 -40.7066 214 -40.7066 215 -41.5240 216 -41.5240 217 -39.4991 218 -39.4991 219 -42.4426 220 -42.4426 221 -42.2658 222 -42.2658 223 -40.9707 224 -40.9707 225 -41.2095 226 -41.2095 227 -41.5352 228 -41.5352 229 -41.9555 230 -41.9555 231 -39.8092 232 -39.8092 233 -41.5236 234 -41.5236 235 -41.0234 236 -41.0234 237 -42.1239 238 -42.1239 239 -41.4935 240 -41.4935 241 -40.9169 242 -40.9169 243 -41.2805 244 -41.2805 245 -41.9020 246 -41.9020 247 -40.1161 248 -40.1161 249 -40.3043 250 -40.3043 251 -41.4226 252 -41.4226 253 -42.3710 254 -42.3710 255 -41.2254 256 -41.2254 257 -42.3982 258 -42.3982 259 -40.8879 260 -40.8879 E-fermi : -1.6231 XC(G=0): -5.0660 alpha+bet : -4.2727 Fermi energy: -1.6231149657 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2064 2.00000 2 -32.2064 2.00000 3 -31.9455 2.00000 4 -31.9455 2.00000 5 -31.2400 2.00000 6 -31.2399 2.00000 7 -30.7943 2.00000 8 -30.7943 2.00000 9 -30.6982 2.00000 10 -30.6982 2.00000 11 -30.3759 2.00000 12 -30.3759 2.00000 13 -29.9198 2.00000 14 -29.9198 2.00000 15 -29.6715 2.00000 16 -29.6715 2.00000 17 -27.3804 2.00000 18 -27.3369 2.00000 19 -26.7055 2.00000 20 -26.6603 2.00000 21 -26.5667 2.00000 22 -26.5391 2.00000 23 -26.5098 2.00000 24 -26.4665 2.00000 25 -25.8096 2.00000 26 -25.7400 2.00000 27 -25.2974 2.00000 28 -25.2251 2.00000 29 -24.8471 2.00000 30 -24.7894 2.00000 31 -24.6460 2.00000 32 -24.6025 2.00000 33 -24.1815 2.00000 34 -24.1577 2.00000 35 -24.0785 2.00000 36 -24.0471 2.00000 37 -23.7745 2.00000 38 -23.6689 2.00000 39 -23.4124 2.00000 40 -23.4082 2.00000 41 -23.3784 2.00000 42 -23.3715 2.00000 43 -23.3224 2.00000 44 -23.2587 2.00000 45 -23.2339 2.00000 46 -23.1892 2.00000 47 -23.1809 2.00000 48 -23.1732 2.00000 49 -23.1313 2.00000 50 -23.1219 2.00000 51 -23.0518 2.00000 52 -23.0478 2.00000 53 -23.0213 2.00000 54 -23.0036 2.00000 55 -22.7391 2.00000 56 -22.7359 2.00000 57 -22.7211 2.00000 58 -22.6898 2.00000 59 -22.5689 2.00000 60 -22.5629 2.00000 61 -22.5422 2.00000 62 -22.5382 2.00000 63 -22.5160 2.00000 64 -22.4830 2.00000 65 -22.4703 2.00000 66 -22.4544 2.00000 67 -22.4481 2.00000 68 -22.4358 2.00000 69 -22.4281 2.00000 70 -22.3930 2.00000 71 -22.3838 2.00000 72 -22.3813 2.00000 73 -22.3754 2.00000 74 -22.3747 2.00000 75 -22.3474 2.00000 76 -22.3171 2.00000 77 -22.3119 2.00000 78 -22.2997 2.00000 79 -22.2737 2.00000 80 -22.2583 2.00000 81 -22.2491 2.00000 82 -22.2467 2.00000 83 -22.2384 2.00000 84 -22.2378 2.00000 85 -22.2013 2.00000 86 -22.1754 2.00000 87 -22.0886 2.00000 88 -22.0729 2.00000 89 -22.0320 2.00000 90 -22.0308 2.00000 91 -21.8714 2.00000 92 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3.70126 19.10968 16.74404 -0.008414 -0.000288 0.016589 2.75616 9.11619 20.32590 -0.049329 -0.006906 -0.073289 8.95479 10.65071 20.32590 0.049329 0.006906 -0.073289 9.17050 10.51449 8.61789 0.049197 0.035833 0.014691 2.54045 9.25241 8.61789 -0.049197 -0.035833 0.014691 8.35676 19.21922 8.83315 -0.042263 -0.049081 -0.067669 3.35419 0.54767 8.83315 0.042263 0.049081 -0.067669 3.04514 0.81918 20.36330 -0.006536 0.094050 0.031050 8.66581 18.94772 20.36330 0.006536 -0.094050 0.031050 7.30834 9.26914 16.73598 0.008150 0.002974 0.006106 4.40261 10.49775 16.73598 -0.008150 -0.002974 0.006106 4.31986 10.30000 12.29977 -0.007944 -0.006224 -0.014956 7.39109 9.46689 12.29977 0.007944 0.006224 -0.014956 5.16377 15.96706 9.46414 0.038392 -0.025250 -0.012253 6.54718 3.79984 9.46414 -0.038392 0.025250 -0.012253 6.65312 3.68689 19.81140 -0.038698 -0.011548 -0.025762 5.05783 16.08001 19.81140 0.038698 0.011548 -0.025762 4.17417 6.04360 17.54151 0.006669 0.024276 0.015256 7.53678 13.72329 17.54151 -0.006669 -0.024276 0.015256 7.84137 13.73040 11.57848 0.017578 -0.024076 0.036696 3.86958 6.03649 11.57848 -0.017578 0.024076 0.036696 8.49499 6.82783 6.68600 -0.006720 -0.007991 -0.000840 3.21596 12.93907 6.68600 0.006720 0.007991 -0.000840 9.80217 16.73723 14.26600 0.022735 0.003762 0.019060 1.90878 3.02966 14.26600 -0.022735 -0.003762 0.019060 3.95692 18.04994 6.24692 -0.009366 -0.038478 -0.009983 7.75403 1.71696 6.24692 0.009366 0.038478 -0.009983 3.23363 8.16529 14.50059 -0.049000 0.002818 -0.005071 8.47733 11.60161 14.50059 0.049000 -0.002818 -0.005071 4.60452 19.44717 6.53089 0.031385 0.060828 -0.006125 7.10643 0.31973 6.53089 -0.031385 -0.060828 -0.006125 3.60503 9.48687 15.25510 -0.009228 -0.040478 0.022500 8.10592 10.28003 15.25510 0.009228 0.040478 0.022500 7.92414 8.34339 6.31680 0.021230 -0.054187 0.023062 3.78681 11.42351 6.31680 -0.021230 0.054187 0.023062 9.17527 18.21797 14.43643 0.000642 0.012794 -0.011008 2.53568 1.54893 14.43643 -0.000642 -0.012794 -0.011008 8.33785 9.73565 6.89452 -0.015996 0.007288 0.003571 3.37310 10.03125 6.89452 0.015996 -0.007288 0.003571 9.38678 19.48029 15.36632 0.035586 0.032463 -0.008985 2.32417 0.28661 15.36632 -0.035586 -0.032463 -0.008985 8.71801 14.66208 8.89416 0.020898 -0.020502 -0.004865 2.99295 5.10482 8.89416 -0.020898 0.020502 -0.004865 3.29372 4.96724 20.27152 0.007049 -0.004204 -0.000045 8.41723 14.79966 20.27152 -0.007049 0.004204 -0.000045 7.73117 4.75668 16.90891 0.007374 -0.015030 -0.029638 3.97978 15.01022 16.90891 -0.007374 0.015030 -0.029638 4.33798 14.80887 11.99482 -0.020768 0.004621 0.010264 7.37297 4.95803 11.99482 0.020768 -0.004621 0.010264 8.03271 16.02609 8.51300 -0.007275 0.001463 0.010624 3.67825 3.74081 8.51300 0.007275 -0.001463 0.010624 4.42048 3.94022 20.74636 0.020502 0.009109 -0.007682 7.29047 15.82667 20.74636 -0.020502 -0.009109 -0.007682 6.84009 6.00720 16.51248 -0.002466 0.001720 -0.000406 4.87086 13.75970 16.51248 0.002466 -0.001720 -0.000406 5.11164 13.53270 12.54871 -0.015162 0.057140 -0.071949 6.59931 6.23420 12.54871 0.015162 -0.057140 -0.071949 3.39999 18.25911 12.48048 0.035300 0.038777 0.014245 8.31096 1.50778 12.48048 -0.035300 -0.038777 0.014245 8.89644 1.03348 16.96265 0.027809 -0.001839 0.044507 2.81451 18.73342 16.96265 -0.027809 0.001839 0.044507 2.31604 8.22454 20.40191 0.058259 0.061843 -0.003796 9.39491 11.54235 20.40191 -0.058259 -0.061843 -0.003796 10.07003 10.69000 8.98088 -0.006628 0.009028 -0.021267 1.64092 9.07690 8.98088 0.006628 -0.009028 -0.021267 4.10897 19.53063 13.15917 -0.051040 0.026889 0.003064 7.60198 0.23627 13.15917 0.051040 -0.026889 0.003064 7.47405 1.43706 16.48572 0.128544 0.014874 0.001526 4.23690 18.32984 16.48572 -0.128544 -0.014874 0.001526 3.60702 8.98642 20.81807 -0.004172 -0.037749 0.018966 8.10393 10.78048 20.81807 0.004172 0.037749 0.018966 8.91699 11.41905 8.31037 0.009422 -0.029642 -0.001643 2.79396 8.34784 8.31037 -0.009422 0.029642 -0.001643 7.47151 18.89004 9.09815 0.008829 0.033107 0.020433 4.23944 0.87686 9.09815 -0.008829 -0.033107 0.020433 3.68663 1.54856 20.30598 -0.011435 -0.046383 -0.015254 8.02432 18.21833 20.30598 0.011435 0.046383 -0.015254 6.43916 8.95376 17.08961 0.016646 -0.017080 -0.022104 5.27180 10.81314 17.08961 -0.016646 0.017080 -0.022104 4.76970 11.06905 12.70984 -0.041970 -0.005517 -0.029217 6.94125 8.69785 12.70984 0.041970 0.005517 -0.029217 8.68680 18.50478 8.23463 -0.032456 0.048972 0.031810 3.02416 1.26212 8.23463 0.032456 -0.048972 0.031810 2.19898 1.18522 20.77580 0.016297 -0.033687 -0.005535 9.51197 18.58168 20.77580 -0.016297 0.033687 -0.005535 7.74129 8.47798 16.35546 -0.023616 0.020631 -0.010239 3.96967 11.28891 16.35546 0.023616 -0.020631 -0.010239 3.87373 9.83340 13.06397 0.041821 0.038997 -0.018199 7.83722 9.93350 13.06397 -0.041821 -0.038997 -0.018199 4.89932 16.01332 8.51729 -0.032323 0.015868 -0.035109 6.81163 3.75358 8.51729 0.032323 -0.015868 -0.035109 7.15948 4.09614 20.52911 0.045767 0.029114 0.024045 4.55148 15.67076 20.52911 -0.045767 -0.029114 0.024045 3.90924 6.05438 16.59701 0.009014 -0.002787 -0.017283 7.80171 13.71252 16.59701 -0.009014 0.002787 -0.017283 7.91914 13.82526 12.57147 -0.014300 -0.004611 -0.048689 3.79181 5.94164 12.57147 0.014300 0.004611 -0.048689 5.06249 16.87601 9.82651 0.010950 0.042853 0.019297 6.64846 2.89089 9.82651 -0.010950 -0.042853 0.019297 7.13436 2.82095 19.62935 0.017553 -0.030608 -0.020459 4.57660 16.94595 19.62935 -0.017553 0.030608 -0.020459 4.27839 6.99284 17.83101 -0.026873 -0.019656 -0.008519 7.43256 12.77406 17.83101 0.026873 0.019656 -0.008519 8.25775 12.85412 11.37914 -0.014122 0.002259 0.008712 3.45320 6.91278 11.37914 0.014122 -0.002259 0.008712 8.20377 5.91420 6.43293 0.015951 0.035980 0.019466 3.50718 13.85269 6.43293 -0.015951 -0.035980 0.019466 9.29591 15.92870 14.53027 0.002835 -0.011709 0.012170 2.41505 3.83820 14.53027 -0.002835 0.011709 0.012170 9.47760 6.80155 6.79724 0.002136 -0.028357 0.008946 2.23335 12.96535 6.79724 -0.002136 0.028357 0.008946 10.67550 16.67704 14.74484 -0.020313 -0.006195 -0.012589 1.03546 3.08986 14.74484 0.020313 0.006195 -0.012589 ----------------------------------------------------------------------------------- total drift: 0.000001 -0.000002 -0.143007 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8822911285 eV energy without entropy= -1371.8822911285 energy(sigma->0) = -1371.88229113 d Force = 0.3030932E-02[ 0.759E-03, 0.530E-02] d Energy = 0.3347524E-02-0.317E-03 d Force =-0.2666913E+02[-0.267E+02,-0.267E+02] d Ewald =-0.2666913E+02-0.528E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3553170E-02 (-0.4740361E+00) number of electron 1119.9999951 magnetization augmentation part 70.0281650 magnetization free energy = -0.134999950674E+04 energy without entropy= -0.134999950674E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.9894477E-02 (-0.1100011E-01) number of electron 1119.9999951 magnetization augmentation part 70.0264546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9922 0.9922 free energy = -0.135000940122E+04 energy without entropy= -0.135000940122E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5916676E-03 (-0.2499037E-03) number of electron 1119.9999951 magnetization augmentation part 70.0274476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 1.0207 1.9253 free energy = -0.135000880955E+04 energy without entropy= -0.135000880955E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1050124E-03 (-0.2046131E-03) number of electron 1119.9999951 magnetization augmentation part 70.0286343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 2.1570 0.9533 0.9533 free energy = -0.135000870454E+04 energy without entropy= -0.135000870454E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1011316E-04 (-0.3792882E-04) number of electron 1119.9999951 magnetization augmentation part 70.0286343 magnetization free energy = -0.135000869442E+04 energy without entropy= -0.135000869442E+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 -39.4857 2 -39.4857 3 -38.0770 4 -38.0770 5 -39.2072 6 -39.2072 7 -37.6454 8 -37.6454 9 -37.9687 10 -37.9687 11 -37.1957 12 -37.1957 13 -36.9379 14 -36.9379 15 -38.5144 16 -38.5144 17 -41.8068 18 -43.7960 19 -43.3571 20 -41.9246 21 -42.3034 22 -42.3034 23 -41.1336 24 -41.1336 25 -42.1705 26 -42.1705 27 -41.1142 28 -41.1142 29 -40.9288 30 -40.9288 31 -42.6212 32 -42.6212 33 -98.1536 34 -98.1536 35 -97.3775 36 -97.3775 37 -96.4797 38 -96.4797 39 -98.9234 40 -98.9234 41 -98.2953 42 -98.2953 43 -96.2734 44 -96.2734 45 -96.8945 46 -96.8945 47 -98.1186 48 -98.1186 49 -97.1371 50 -97.1371 51 -96.3325 52 -96.3325 53 -96.5555 54 -96.5555 55 -95.9253 56 -95.9253 57 -95.9032 58 -95.9032 59 -95.6368 60 -95.6368 61 -94.3590 62 -94.3590 63 -97.2276 64 -97.2276 65 -77.8037 66 -77.8037 67 -76.0872 68 -76.0872 69 -76.4385 70 -76.4385 71 -77.8626 72 -77.8626 73 -77.8176 74 -77.8176 75 -76.8394 76 -76.8394 77 -76.3723 78 -76.3723 79 -78.3508 80 -78.3508 81 -77.6299 82 -77.6299 83 -76.8932 84 -76.8932 85 -76.1130 86 -76.1130 87 -78.4515 88 -78.4515 89 -77.6309 90 -77.6309 91 -77.0796 92 -77.0796 93 -75.6825 94 -75.6825 95 -78.7037 96 -78.7037 97 -78.1268 98 -78.1268 99 -75.6312 100 -75.6312 101 -76.6550 102 -76.6550 103 -77.6494 104 -77.6494 105 -77.9028 106 -77.9028 107 -76.1800 108 -76.1800 109 -76.4957 110 -76.4957 111 -77.8230 112 -77.8230 113 -77.7504 114 -77.7504 115 -76.9591 116 -76.9591 117 -76.1884 118 -76.1884 119 -78.4826 120 -78.4826 121 -77.6887 122 -77.6887 123 -75.6910 124 -75.6910 125 -76.2459 126 -76.2459 127 -77.4469 128 -77.4469 129 -79.5991 130 -79.5991 131 -78.3426 132 -78.3426 133 -79.3900 134 -79.3900 135 -77.6862 136 -77.6862 137 -78.7658 138 -78.7658 139 -77.0756 140 -77.0756 141 -77.5925 142 -77.5925 143 -77.8460 144 -77.8460 145 -77.3537 146 -77.3537 147 -77.9265 148 -77.9265 149 -76.0762 150 -76.0762 151 -79.0364 152 -79.0364 153 -78.5504 154 -78.5504 155 -76.9309 156 -76.9309 157 -77.8304 158 -77.8304 159 -77.8853 160 -77.8853 161 -78.5342 162 -78.5342 163 -77.3531 164 -77.3531 165 -77.1797 166 -77.1797 167 -78.0369 168 -78.0369 169 -78.8799 170 -78.8799 171 -77.6420 172 -77.6420 173 -42.6381 174 -42.6381 175 -41.7080 176 -41.7080 177 -43.2406 178 -43.2406 179 -41.5611 180 -41.5611 181 -42.2762 182 -42.2762 183 -40.6123 184 -40.6123 185 -42.9587 186 -42.9587 187 -41.1028 188 -41.1028 189 -42.3485 190 -42.3485 191 -39.5009 192 -39.5009 193 -40.7675 194 -40.7675 195 -40.8507 196 -40.8507 197 -41.9794 198 -41.9794 199 -41.2109 200 -41.2109 201 -41.3253 202 -41.3253 203 -41.1404 204 -41.1404 205 -40.7885 206 -40.7885 207 -41.1974 208 -41.1974 209 -39.3353 210 -39.3353 211 -42.6393 212 -42.6393 213 -40.7234 214 -40.7234 215 -41.5338 216 -41.5338 217 -39.4954 218 -39.4954 219 -42.4391 220 -42.4391 221 -42.2662 222 -42.2662 223 -40.9805 224 -40.9805 225 -41.1892 226 -41.1892 227 -41.5483 228 -41.5483 229 -41.9656 230 -41.9656 231 -39.8018 232 -39.8018 233 -41.5130 234 -41.5130 235 -41.0454 236 -41.0454 237 -42.1295 238 -42.1295 239 -41.4759 240 -41.4759 241 -40.9067 242 -40.9067 243 -41.3064 244 -41.3064 245 -41.8945 246 -41.8945 247 -40.1185 248 -40.1185 249 -40.3042 250 -40.3042 251 -41.4338 252 -41.4338 253 -42.3914 254 -42.3914 255 -41.2195 256 -41.2195 257 -42.4043 258 -42.4043 259 -40.9005 260 -40.9005 E-fermi : -1.6206 XC(G=0): -5.0656 alpha+bet : -4.2727 Fermi energy: -1.6205581173 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2048 2.00000 2 -32.2048 2.00000 3 -31.9408 2.00000 4 -31.9408 2.00000 5 -31.2425 2.00000 6 -31.2425 2.00000 7 -30.7928 2.00000 8 -30.7928 2.00000 9 -30.7035 2.00000 10 -30.7035 2.00000 11 -30.3784 2.00000 12 -30.3784 2.00000 13 -29.9206 2.00000 14 -29.9206 2.00000 15 -29.6699 2.00000 16 -29.6699 2.00000 17 -27.3850 2.00000 18 -27.3410 2.00000 19 -26.7085 2.00000 20 -26.6635 2.00000 21 -26.5766 2.00000 22 -26.5420 2.00000 23 -26.5196 2.00000 24 -26.4693 2.00000 25 -25.8128 2.00000 26 -25.7433 2.00000 27 -25.2955 2.00000 28 -25.2239 2.00000 29 -24.8413 2.00000 30 -24.7837 2.00000 31 -24.6555 2.00000 32 -24.6120 2.00000 33 -24.1767 2.00000 34 -24.1527 2.00000 35 -24.0871 2.00000 36 -24.0561 2.00000 37 -23.7739 2.00000 38 -23.6665 2.00000 39 -23.4137 2.00000 40 -23.4096 2.00000 41 -23.3909 2.00000 42 -23.3840 2.00000 43 -23.3250 2.00000 44 -23.2546 2.00000 45 -23.2303 2.00000 46 -23.1955 2.00000 47 -23.1837 2.00000 48 -23.1791 2.00000 49 -23.1368 2.00000 50 -23.1286 2.00000 51 -23.0578 2.00000 52 -23.0541 2.00000 53 -23.0223 2.00000 54 -23.0048 2.00000 55 -22.7507 2.00000 56 -22.7477 2.00000 57 -22.7224 2.00000 58 -22.6899 2.00000 59 -22.5769 2.00000 60 -22.5661 2.00000 61 -22.5424 2.00000 62 -22.5338 2.00000 63 -22.5271 2.00000 64 -22.4870 2.00000 65 -22.4718 2.00000 66 -22.4580 2.00000 67 -22.4417 2.00000 68 -22.4372 2.00000 69 -22.4251 2.00000 70 -22.3975 2.00000 71 -22.3897 2.00000 72 -22.3824 2.00000 73 -22.3711 2.00000 74 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0.016672 0.000566 4.31463 10.30018 12.30040 0.013336 -0.009608 -0.044617 7.39632 9.46671 12.30040 -0.013336 0.009608 -0.044617 5.16484 15.96952 9.46301 0.041075 0.005904 0.024586 6.54611 3.79738 9.46301 -0.041075 -0.005904 0.024586 6.65347 3.68614 19.81174 -0.006124 0.026875 0.027939 5.05748 16.08075 19.81174 0.006124 -0.026875 0.027939 4.17561 6.04472 17.54256 0.003890 0.001703 -0.008497 7.53534 13.72218 17.54256 -0.003890 -0.001703 -0.008497 7.84207 13.73019 11.57941 -0.007135 0.006160 -0.027637 3.86888 6.03671 11.57941 0.007135 -0.006160 -0.027637 8.49632 6.82707 6.68906 0.001941 0.047764 0.026675 3.21464 12.93983 6.68906 -0.001941 -0.047764 0.026675 9.80069 16.73663 14.26723 0.002887 -0.012262 0.005931 1.91027 3.03027 14.26723 -0.002887 0.012262 0.005931 3.95756 18.05144 6.24631 -0.012225 -0.015179 -0.006596 7.75339 1.71546 6.24631 0.012225 0.015179 -0.006596 3.22982 8.16299 14.50533 -0.046726 0.005783 -0.010311 8.48113 11.60390 14.50533 0.046726 -0.005783 -0.010311 4.60412 19.45112 6.52879 0.010455 0.046594 -0.014003 7.10683 0.31577 6.52879 -0.010455 -0.046594 -0.014003 3.60293 9.48495 15.25660 -0.001752 -0.031129 0.035989 8.10802 10.28195 15.25660 0.001752 0.031129 0.035989 7.92500 8.34391 6.32056 0.022402 -0.038782 0.021511 3.78596 11.42298 6.32056 -0.022402 0.038782 0.021511 9.17392 18.21634 14.43667 0.001139 0.030378 -0.005121 2.53703 1.55056 14.43667 -0.001139 -0.030378 -0.005121 8.33658 9.73686 6.89725 0.032834 0.032297 0.043128 3.37437 10.03003 6.89725 -0.032834 -0.032297 0.043128 9.38659 19.48060 15.36548 0.029506 0.023907 -0.016922 2.32436 0.28630 15.36548 -0.029506 -0.023907 -0.016922 8.71820 14.66139 8.89366 0.003603 -0.002614 0.003320 2.99275 5.10550 8.89366 -0.003603 0.002614 0.003320 3.29565 4.96664 20.27171 0.001696 -0.001443 0.003649 8.41530 14.80026 20.27171 -0.001696 0.001443 0.003649 7.73260 4.75720 16.90797 -0.010686 -0.001395 -0.019873 3.97835 15.00969 16.90797 0.010686 0.001395 -0.019873 4.33834 14.81114 11.99485 0.036083 -0.067798 -0.022533 7.37261 4.95575 11.99485 -0.036083 0.067798 -0.022533 8.03323 16.02535 8.51299 -0.009054 0.026963 -0.012757 3.67772 3.74155 8.51299 0.009054 -0.026963 -0.012757 4.42266 3.94030 20.74589 0.036387 -0.002055 0.023619 7.28829 15.82660 20.74589 -0.036387 0.002055 0.023619 6.84040 6.00773 16.51354 -0.005115 0.011810 -0.011246 4.87055 13.75917 16.51354 0.005115 -0.011810 -0.011246 5.11106 13.53346 12.54777 -0.002508 0.032751 -0.045683 6.59989 6.23343 12.54777 0.002508 -0.032751 -0.045683 3.40119 18.25672 12.48204 0.027717 0.008794 0.014528 8.30976 1.51017 12.48204 -0.027717 -0.008794 0.014528 8.90309 1.02614 16.96867 0.000700 -0.017990 0.041982 2.80786 18.74076 16.96867 -0.000700 0.017990 0.041982 2.31728 8.22470 20.39832 0.013268 0.002754 -0.003567 9.39367 11.54220 20.39832 -0.013268 -0.002754 -0.003567 10.07196 10.68772 8.98638 0.018459 0.012756 -0.012143 1.63899 9.07918 8.98638 -0.018459 -0.012756 -0.012143 4.10317 19.53140 13.15917 -0.025270 0.035590 0.029815 7.60778 0.23549 13.15917 0.025270 -0.035590 0.029815 7.48693 1.44051 16.48719 0.109464 0.037955 -0.006227 4.22402 18.32638 16.48719 -0.109464 -0.037955 -0.006227 3.60589 8.98577 20.81526 -0.043802 -0.019054 -0.007361 8.10506 10.78113 20.81526 0.043802 0.019054 -0.007361 8.92627 11.42082 8.30998 -0.001279 -0.011303 -0.007761 2.78468 8.34608 8.30998 0.001279 0.011303 -0.007761 7.46943 18.89010 9.10123 -0.012443 0.021691 0.023688 4.24152 0.87680 9.10123 0.012443 -0.021691 0.023688 3.68545 1.55082 20.30383 0.010849 -0.012953 -0.011671 8.02550 18.21607 20.30383 -0.010849 0.012953 -0.011671 6.43804 8.95291 17.08961 0.033853 -0.002257 -0.022378 5.27292 10.81399 17.08961 -0.033853 0.002257 -0.022378 4.76181 11.06887 12.71235 -0.018677 0.031919 -0.021252 6.94914 8.69802 12.71235 0.018677 -0.031919 -0.021252 8.67981 18.50317 8.23255 -0.011537 0.001029 -0.004532 3.03115 1.26373 8.23255 0.011537 -0.001029 -0.004532 2.19841 1.18607 20.77572 0.019427 -0.028640 -0.009507 9.51254 18.58083 20.77572 -0.019427 0.028640 -0.009507 7.73894 8.47775 16.35379 -0.020189 0.027961 -0.008235 3.97201 11.28914 16.35379 0.020189 -0.027961 -0.008235 3.87263 9.83158 13.06390 0.010256 0.005418 0.012180 7.83833 9.93532 13.06390 -0.010256 -0.005418 0.012180 4.89753 16.01644 8.51768 -0.038274 0.016435 -0.061113 6.81343 3.75046 8.51768 0.038274 -0.016435 -0.061113 7.16529 4.09638 20.52681 0.012607 -0.001398 -0.023060 4.54567 15.67052 20.52681 -0.012607 0.001398 -0.023060 3.91127 6.05569 16.59748 0.012935 -0.010241 -0.002207 7.79969 13.71121 16.59748 -0.012935 0.010241 -0.002207 7.91787 13.82478 12.57058 -0.008102 -0.001337 0.014365 3.79308 5.94212 12.57058 0.008102 0.001337 0.014365 5.06675 16.87902 9.82657 0.012485 0.020002 0.006661 6.64421 2.88787 9.82657 -0.012485 -0.020002 0.006661 7.13372 2.82018 19.62823 0.021051 -0.036799 -0.018554 4.57723 16.94672 19.62823 -0.021051 0.036799 -0.018554 4.28246 6.99370 17.82997 -0.026156 0.006316 0.005290 7.42850 12.77320 17.82997 0.026156 -0.006316 0.005290 8.25639 12.85388 11.37961 0.002828 -0.020322 0.007075 3.45456 6.91302 11.37961 -0.002828 0.020322 0.007075 8.20490 5.91520 6.43569 -0.002741 -0.018073 0.003432 3.50605 13.85170 6.43569 0.002741 0.018073 0.003432 9.29571 15.92678 14.53232 0.011153 0.006581 0.004822 2.41524 3.84012 14.53232 -0.011153 -0.006581 0.004822 9.47891 6.80055 6.79869 0.009555 -0.026236 0.010253 2.23204 12.96635 6.79869 -0.009555 0.026236 0.010253 10.67468 16.67721 14.74362 -0.003773 -0.006907 -0.000377 1.03628 3.08968 14.74362 0.003773 0.006907 -0.000377 ----------------------------------------------------------------------------------- total drift: 0.000001 -0.000002 -0.197089 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8949760613 eV energy without entropy= -1371.8949760613 energy(sigma->0) = -1371.89497606 d Force = 0.1209432E-01[ 0.766E-02, 0.165E-01] d Energy = 0.1268493E-01-0.591E-03 d Force =-0.6044212E+02[-0.604E+02,-0.604E+02] d Ewald =-0.6044215E+02 0.318E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012685 1 .order -0.012094 -0.016533 -0.007656 (g-gl).g = 0.423E-01 g.g = 0.351E-01 gl.gl = 0.599E-01 g(Force) = 0.351E-01 g(Stress)= 0.000E+00 ortho = 0.387E-02 gamma = 0.70622 trial = 0.43685 opt step = 0.67049 (harmonic = 0.81365) maximal distance =0.01977122 next E = -1371.897114 (d E = -0.01482) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.7933819E-04 (-0.1353752E+00) number of electron 1119.9999956 magnetization augmentation part 70.0308564 magnetization free energy = -0.135000878387E+04 energy without entropy= -0.135000878387E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2882349E-02 (-0.3169725E-02) number of electron 1119.9999956 magnetization augmentation part 70.0297678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0011 1.0011 free energy = -0.135001166622E+04 energy without entropy= -0.135001166622E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1684347E-03 (-0.6820493E-04) number of electron 1119.9999956 magnetization augmentation part 70.0304606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4981 1.0157 1.9805 free energy = -0.135001149779E+04 energy without entropy= -0.135001149779E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2862541E-04 (-0.5780486E-04) number of electron 1119.9999956 magnetization augmentation part 70.0304606 magnetization free energy = -0.135001146916E+04 energy without entropy= -0.135001146916E+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 -39.4850 2 -39.4850 3 -38.0759 4 -38.0759 5 -39.2050 6 -39.2050 7 -37.6466 8 -37.6466 9 -37.9719 10 -37.9719 11 -37.1963 12 -37.1963 13 -36.9361 14 -36.9361 15 -38.5162 16 -38.5162 17 -41.8116 18 -43.8013 19 -43.3519 20 -41.9270 21 -42.3028 22 -42.3028 23 -41.1329 24 -41.1329 25 -42.1748 26 -42.1748 27 -41.1205 28 -41.1205 29 -40.9201 30 -40.9201 31 -42.6261 32 -42.6261 33 -98.1541 34 -98.1541 35 -97.3772 36 -97.3772 37 -96.4809 38 -96.4809 39 -98.9269 40 -98.9269 41 -98.2973 42 -98.2973 43 -96.2725 44 -96.2725 45 -96.8922 46 -96.8922 47 -98.1190 48 -98.1190 49 -97.1363 50 -97.1363 51 -96.3320 52 -96.3320 53 -96.5556 54 -96.5556 55 -95.9238 56 -95.9238 57 -95.9088 58 -95.9088 59 -95.6388 60 -95.6388 61 -94.3566 62 -94.3566 63 -97.2306 64 -97.2306 65 -77.8078 66 -77.8078 67 -76.0954 68 -76.0954 69 -76.4294 70 -76.4294 71 -77.8626 72 -77.8626 73 -77.8197 74 -77.8197 75 -76.8458 76 -76.8458 77 -76.3670 78 -76.3670 79 -78.3564 80 -78.3564 81 -77.6337 82 -77.6337 83 -76.8932 84 -76.8932 85 -76.1005 86 -76.1005 87 -78.4618 88 -78.4618 89 -77.6327 90 -77.6327 91 -77.0791 92 -77.0791 93 -75.6930 94 -75.6930 95 -78.7072 96 -78.7072 97 -78.1226 98 -78.1226 99 -75.6264 100 -75.6264 101 -76.6533 102 -76.6533 103 -77.6517 104 -77.6517 105 -77.9029 106 -77.9029 107 -76.1800 108 -76.1800 109 -76.4925 110 -76.4925 111 -77.8243 112 -77.8243 113 -77.7492 114 -77.7492 115 -76.9538 116 -76.9538 117 -76.1967 118 -76.1967 119 -78.4767 120 -78.4767 121 -77.6950 122 -77.6950 123 -75.6891 124 -75.6891 125 -76.2503 126 -76.2503 127 -77.4459 128 -77.4459 129 -79.5990 130 -79.5990 131 -78.3409 132 -78.3409 133 -79.3941 134 -79.3941 135 -77.6878 136 -77.6878 137 -78.7665 138 -78.7665 139 -77.0765 140 -77.0765 141 -77.5913 142 -77.5913 143 -77.8438 144 -77.8438 145 -77.3578 146 -77.3578 147 -77.9287 148 -77.9287 149 -76.0781 150 -76.0781 151 -79.0348 152 -79.0348 153 -78.5496 154 -78.5496 155 -76.9310 156 -76.9310 157 -77.8225 158 -77.8225 159 -77.8903 160 -77.8903 161 -78.5342 162 -78.5342 163 -77.3537 164 -77.3537 165 -77.1761 166 -77.1761 167 -78.0393 168 -78.0393 169 -78.8835 170 -78.8835 171 -77.6447 172 -77.6447 173 -42.6355 174 -42.6355 175 -41.7053 176 -41.7053 177 -43.2378 178 -43.2378 179 -41.5608 180 -41.5608 181 -42.2781 182 -42.2781 183 -40.6106 184 -40.6106 185 -42.9710 186 -42.9710 187 -41.1040 188 -41.1040 189 -42.3447 190 -42.3447 191 -39.5034 192 -39.5034 193 -40.7619 194 -40.7619 195 -40.8317 196 -40.8317 197 -41.9869 198 -41.9869 199 -41.2157 200 -41.2157 201 -41.3273 202 -41.3273 203 -41.1443 204 -41.1443 205 -40.7978 206 -40.7978 207 -41.1940 208 -41.1940 209 -39.3478 210 -39.3478 211 -42.6396 212 -42.6396 213 -40.7328 214 -40.7328 215 -41.5390 216 -41.5390 217 -39.4920 218 -39.4920 219 -42.4380 220 -42.4380 221 -42.2673 222 -42.2673 223 -40.9856 224 -40.9856 225 -41.1761 226 -41.1761 227 -41.5552 228 -41.5552 229 -41.9718 230 -41.9718 231 -39.7977 232 -39.7977 233 -41.5048 234 -41.5048 235 -41.0577 236 -41.0577 237 -42.1326 238 -42.1326 239 -41.4669 240 -41.4669 241 -40.9006 242 -40.9006 243 -41.3204 244 -41.3204 245 -41.8907 246 -41.8907 247 -40.1201 248 -40.1201 249 -40.3031 250 -40.3031 251 -41.4399 252 -41.4399 253 -42.4031 254 -42.4031 255 -41.2166 256 -41.2166 257 -42.4086 258 -42.4086 259 -40.9075 260 -40.9075 E-fermi : -1.6201 XC(G=0): -5.0659 alpha+bet : -4.2727 Fermi energy: -1.6201170147 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2040 2.00000 2 -32.2040 2.00000 3 -31.9388 2.00000 4 -31.9388 2.00000 5 -31.2443 2.00000 6 -31.2443 2.00000 7 -30.7918 2.00000 8 -30.7918 2.00000 9 -30.7067 2.00000 10 -30.7067 2.00000 11 -30.3797 2.00000 12 -30.3797 2.00000 13 -29.9212 2.00000 14 -29.9212 2.00000 15 -29.6682 2.00000 16 -29.6682 2.00000 17 -27.3883 2.00000 18 -27.3440 2.00000 19 -26.7107 2.00000 20 -26.6658 2.00000 21 -26.5823 2.00000 22 -26.5440 2.00000 23 -26.5252 2.00000 24 -26.4713 2.00000 25 -25.8150 2.00000 26 -25.7455 2.00000 27 -25.2930 2.00000 28 -25.2218 2.00000 29 -24.8372 2.00000 30 -24.7797 2.00000 31 -24.6609 2.00000 32 -24.6173 2.00000 33 -24.1741 2.00000 34 -24.1499 2.00000 35 -24.0930 2.00000 36 -24.0622 2.00000 37 -23.7752 2.00000 38 -23.6669 2.00000 39 -23.4148 2.00000 40 -23.4107 2.00000 41 -23.3984 2.00000 42 -23.3917 2.00000 43 -23.3278 2.00000 44 -23.2535 2.00000 45 -23.2295 2.00000 46 -23.2017 2.00000 47 -23.1862 2.00000 48 -23.1825 2.00000 49 -23.1408 2.00000 50 -23.1342 2.00000 51 -23.0612 2.00000 52 -23.0541 2.00000 53 -23.0224 2.00000 54 -23.0050 2.00000 55 -22.7572 2.00000 56 -22.7542 2.00000 57 -22.7235 2.00000 58 -22.6904 2.00000 59 -22.5830 2.00000 60 -22.5677 2.00000 61 -22.5438 2.00000 62 -22.5337 2.00000 63 -22.5292 2.00000 64 -22.4895 2.00000 65 -22.4742 2.00000 66 -22.4604 2.00000 67 -22.4436 2.00000 68 -22.4361 2.00000 69 -22.4193 2.00000 70 -22.3999 2.00000 71 -22.3924 2.00000 72 -22.3802 2.00000 73 -22.3694 2.00000 74 -22.3660 2.00000 75 -22.3637 2.00000 76 -22.3257 2.00000 77 -22.3140 2.00000 78 -22.3069 2.00000 79 -22.2737 2.00000 80 -22.2676 2.00000 81 -22.2564 2.00000 82 -22.2509 2.00000 83 -22.2343 2.00000 84 -22.2336 2.00000 85 -22.2070 2.00000 86 -22.1739 2.00000 87 -22.0977 2.00000 88 -22.0815 2.00000 89 -22.0261 2.00000 90 -22.0249 2.00000 91 -21.8845 2.00000 92 -21.8482 2.00000 93 -21.8465 2.00000 94 -21.8443 2.00000 95 -21.6753 2.00000 96 -21.6601 2.00000 97 -21.6397 2.00000 98 -21.6125 2.00000 99 -21.5764 2.00000 100 -21.5531 2.00000 101 -21.5495 2.00000 102 -21.5455 2.00000 103 -21.4939 2.00000 104 -21.4524 2.00000 105 -21.1521 2.00000 106 -21.1407 2.00000 107 -21.0799 2.00000 108 -21.0522 2.00000 109 -20.9815 2.00000 110 -20.9317 2.00000 111 -20.9037 2.00000 112 -20.8574 2.00000 113 -20.6799 2.00000 114 -20.6328 2.00000 115 -20.5799 2.00000 116 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18.94444 20.36335 0.059998 -0.041987 0.026657 7.30741 9.26906 16.73632 -0.020179 -0.029498 -0.001083 4.40354 10.49783 16.73632 0.020179 0.029498 -0.001083 4.31183 10.30028 12.30073 0.028887 -0.010637 -0.068835 7.39912 9.46662 12.30073 -0.028887 0.010637 -0.068835 5.16541 15.97084 9.46241 0.044710 0.012465 0.050466 6.54554 3.79606 9.46241 -0.044710 -0.012465 0.050466 6.65366 3.68574 19.81192 0.011932 0.047083 0.054335 5.05729 16.08115 19.81192 -0.011932 -0.047083 0.054335 4.17639 6.04532 17.54312 0.003272 -0.011907 -0.027075 7.53457 13.72158 17.54312 -0.003272 0.011907 -0.027075 7.84245 13.73008 11.57991 -0.029687 0.024549 -0.065716 3.86850 6.03682 11.57991 0.029687 -0.024549 -0.065716 8.49703 6.82667 6.69069 0.004847 0.079725 0.028806 3.21393 12.94023 6.69069 -0.004847 -0.079725 0.028806 9.79989 16.73631 14.26789 -0.012857 -0.023877 0.002445 1.91106 3.03059 14.26789 0.012857 0.023877 0.002445 3.95791 18.05225 6.24598 -0.013671 -0.002281 -0.005497 7.75304 1.71465 6.24598 0.013671 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16.90747 -0.020725 0.006277 -0.015036 3.97758 15.00941 16.90747 0.020725 -0.006277 -0.015036 4.33854 14.81236 11.99487 0.066328 -0.106224 -0.040417 7.37242 4.95454 11.99487 -0.066328 0.106224 -0.040417 8.03351 16.02495 8.51298 -0.009961 0.040389 -0.025631 3.67745 3.74195 8.51298 0.009961 -0.040389 -0.025631 4.42383 3.94034 20.74563 0.044445 -0.007956 0.039750 7.28713 15.82655 20.74563 -0.044445 0.007956 0.039750 6.84056 6.00802 16.51411 -0.006613 0.017242 -0.017401 4.87039 13.75888 16.51411 0.006613 -0.017242 -0.017401 5.11075 13.53387 12.54727 0.004043 0.019917 -0.032223 6.60021 6.23302 12.54727 -0.004043 -0.019917 -0.032223 3.40183 18.25544 12.48287 0.023826 -0.007690 0.014104 8.30912 1.51145 12.48287 -0.023826 0.007690 0.014104 8.90665 1.02221 16.97189 -0.014850 -0.026375 0.039731 2.80430 18.74469 16.97189 0.014850 0.026375 0.039731 2.31794 8.22478 20.39640 -0.010335 -0.028464 -0.003784 9.39301 11.54211 20.39640 0.010335 0.028464 -0.003784 10.07299 10.68650 8.98932 0.031098 0.014618 -0.007798 1.63796 9.08039 8.98932 -0.031098 -0.014618 -0.007798 4.10007 19.53182 13.15917 -0.011855 0.040492 0.043283 7.61088 0.23508 13.15917 0.011855 -0.040492 0.043283 7.49382 1.44236 16.48798 0.099726 0.049728 -0.011007 4.21713 18.32454 16.48798 -0.099726 -0.049728 -0.011007 3.60528 8.98542 20.81376 -0.065580 -0.008796 -0.021777 8.10567 10.78147 20.81376 0.065580 0.008796 -0.021777 8.93123 11.42177 8.30978 -0.006883 -0.002522 -0.011455 2.77972 8.34513 8.30978 0.006883 0.002522 -0.011455 7.46832 18.89013 9.10289 -0.022688 0.015924 0.024441 4.24263 0.87677 9.10289 0.022688 -0.015924 0.024441 3.68482 1.55203 20.30268 0.022927 0.005126 -0.010488 8.02613 18.21486 20.30268 -0.022927 -0.005126 -0.010488 6.43744 8.95246 17.08962 0.043872 0.006049 -0.023177 5.27351 10.81444 17.08962 -0.043872 -0.006049 -0.023177 4.75759 11.06878 12.71369 -0.006309 0.052002 -0.017329 6.95336 8.69812 12.71369 0.006309 -0.052002 -0.017329 8.67607 18.50231 8.23144 -0.000863 -0.024263 -0.024768 3.03488 1.26459 8.23144 0.000863 0.024263 -0.024768 2.19810 1.18653 20.77567 0.020895 -0.026203 -0.011960 9.51285 18.58037 20.77567 -0.020895 0.026203 -0.011960 7.73768 8.47763 16.35289 -0.018594 0.032805 -0.007181 3.97327 11.28927 16.35289 0.018594 -0.032805 -0.007181 3.87204 9.83061 13.06387 -0.006234 -0.012895 0.028417 7.83892 9.93629 13.06387 0.006234 0.012895 0.028417 4.89657 16.01811 8.51789 -0.041281 0.016196 -0.075367 6.81439 3.74879 8.51789 0.041281 -0.016196 -0.075367 7.16839 4.09651 20.52558 -0.006117 -0.017974 -0.049065 4.54256 15.67039 20.52558 0.006117 0.017974 -0.049065 3.91235 6.05639 16.59773 0.015115 -0.014150 0.005842 7.79860 13.71051 16.59773 -0.015115 0.014150 0.005842 7.91719 13.82453 12.57011 -0.004729 0.000277 0.049077 3.79376 5.94237 12.57011 0.004729 -0.000277 0.049077 5.06902 16.88064 9.82660 0.013059 0.007784 -0.000485 6.64193 2.88626 9.82660 -0.013059 -0.007784 -0.000485 7.13339 2.81976 19.62763 0.022994 -0.040127 -0.018187 4.57757 16.94713 19.62763 -0.022994 0.040127 -0.018187 4.28463 6.99416 17.82942 -0.025807 0.020355 0.012173 7.42632 12.77274 17.82942 0.025807 -0.020355 0.012173 8.25567 12.85374 11.37985 0.011541 -0.032156 0.005707 3.45529 6.91315 11.37985 -0.011541 0.032156 0.005707 8.20551 5.91573 6.43716 -0.012956 -0.047053 -0.006058 3.50544 13.85116 6.43716 0.012956 0.047053 -0.006058 9.29561 15.92575 14.53341 0.015420 0.015936 0.000256 2.41535 3.84115 14.53341 -0.015420 -0.015936 0.000256 9.47962 6.80002 6.79946 0.013668 -0.025011 0.010062 2.23134 12.96688 6.79946 -0.013668 0.025011 0.010062 10.67424 16.67731 14.74297 0.005220 -0.007264 0.005415 1.03671 3.08959 14.74297 -0.005220 0.007264 0.005415 ----------------------------------------------------------------------------------- total drift: 0.000001 -0.000001 -0.076102 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8976780661 eV energy without entropy= -1371.8976780661 energy(sigma->0) = -1371.89767807 d Force = 0.2428157E-02[ 0.762E-03, 0.409E-02] d Energy = 0.2702005E-02-0.274E-03 d Force =-0.3232008E+02[-0.323E+02,-0.323E+02] d Ewald =-0.3232009E+02 0.332E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6899546E-02 (-0.3340094E+00) number of electron 1119.9999961 magnetization augmentation part 70.0341564 magnetization free energy = -0.135001839733E+04 energy without entropy= -0.135001839733E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6979155E-02 (-0.7586267E-02) number of electron 1119.9999961 magnetization augmentation part 70.0322762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9552 0.9552 free energy = -0.135002537649E+04 energy without entropy= -0.135002537649E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3311989E-03 (-0.1627008E-03) number of electron 1119.9999961 magnetization augmentation part 70.0337324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4384 1.0340 1.8428 free energy = -0.135002504529E+04 energy without entropy= -0.135002504529E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4963519E-04 (-0.1338239E-03) number of electron 1119.9999961 magnetization augmentation part 70.0353040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3259 2.1102 0.9338 0.9338 free energy = -0.135002499566E+04 energy without entropy= -0.135002499566E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.4368485E-06 (-0.2407971E-04) number of electron 1119.9999961 magnetization augmentation part 70.0353040 magnetization free energy = -0.135002499522E+04 energy without entropy= -0.135002499522E+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 -39.4876 2 -39.4876 3 -38.0726 4 -38.0726 5 -39.2061 6 -39.2061 7 -37.6449 8 -37.6449 9 -37.9719 10 -37.9719 11 -37.1946 12 -37.1946 13 -36.9355 14 -36.9355 15 -38.5168 16 -38.5168 17 -41.8116 18 -43.7987 19 -43.3611 20 -41.9273 21 -42.3058 22 -42.3058 23 -41.1336 24 -41.1336 25 -42.1779 26 -42.1779 27 -41.1211 28 -41.1211 29 -40.9201 30 -40.9201 31 -42.6230 32 -42.6230 33 -98.1527 34 -98.1527 35 -97.3721 36 -97.3721 37 -96.4782 38 -96.4782 39 -98.9264 40 -98.9264 41 -98.3011 42 -98.3011 43 -96.2736 44 -96.2736 45 -96.8897 46 -96.8897 47 -98.1152 48 -98.1152 49 -97.1427 50 -97.1427 51 -96.3308 52 -96.3308 53 -96.5636 54 -96.5636 55 -95.9212 56 -95.9212 57 -95.9051 58 -95.9051 59 -95.6364 60 -95.6364 61 -94.3555 62 -94.3555 63 -97.2347 64 -97.2347 65 -77.8092 66 -77.8092 67 -76.0933 68 -76.0933 69 -76.4340 70 -76.4340 71 -77.8618 72 -77.8618 73 -77.8235 74 -77.8235 75 -76.8377 76 -76.8377 77 -76.3695 78 -76.3695 79 -78.3573 80 -78.3573 81 -77.6302 82 -77.6302 83 -76.8904 84 -76.8904 85 -76.1029 86 -76.1029 87 -78.4511 88 -78.4511 89 -77.6287 90 -77.6287 91 -77.0681 92 -77.0681 93 -75.6775 94 -75.6775 95 -78.7061 96 -78.7061 97 -78.1425 98 -78.1425 99 -75.6294 100 -75.6294 101 -76.6567 102 -76.6567 103 -77.6447 104 -77.6447 105 -77.9016 106 -77.9016 107 -76.1749 108 -76.1749 109 -76.4898 110 -76.4898 111 -77.8188 112 -77.8188 113 -77.7507 114 -77.7507 115 -76.9559 116 -76.9559 117 -76.2052 118 -76.2052 119 -78.4857 120 -78.4857 121 -77.6906 122 -77.6906 123 -75.6948 124 -75.6948 125 -76.2404 126 -76.2404 127 -77.4469 128 -77.4469 129 -79.6076 130 -79.6076 131 -78.3384 132 -78.3384 133 -79.3886 134 -79.3886 135 -77.6874 136 -77.6874 137 -78.7685 138 -78.7685 139 -77.0785 140 -77.0785 141 -77.5892 142 -77.5892 143 -77.8483 144 -77.8483 145 -77.3554 146 -77.3554 147 -77.9224 148 -77.9224 149 -76.0885 150 -76.0885 151 -79.0272 152 -79.0272 153 -78.5473 154 -78.5473 155 -76.9316 156 -76.9316 157 -77.8187 158 -77.8187 159 -77.8905 160 -77.8905 161 -78.5315 162 -78.5315 163 -77.3483 164 -77.3483 165 -77.1713 166 -77.1713 167 -78.0402 168 -78.0402 169 -78.8859 170 -78.8859 171 -77.6438 172 -77.6438 173 -42.6432 174 -42.6432 175 -41.7007 176 -41.7007 177 -43.2429 178 -43.2429 179 -41.5558 180 -41.5558 181 -42.2677 182 -42.2677 183 -40.6111 184 -40.6111 185 -42.9567 186 -42.9567 187 -41.1074 188 -41.1074 189 -42.3450 190 -42.3450 191 -39.5068 192 -39.5068 193 -40.7598 194 -40.7598 195 -40.8410 196 -40.8410 197 -41.9858 198 -41.9858 199 -41.2042 200 -41.2042 201 -41.3215 202 -41.3215 203 -41.1613 204 -41.1613 205 -40.7988 206 -40.7988 207 -41.1930 208 -41.1930 209 -39.3567 210 -39.3567 211 -42.6357 212 -42.6357 213 -40.7295 214 -40.7295 215 -41.5291 216 -41.5291 217 -39.5021 218 -39.5021 219 -42.4331 220 -42.4331 221 -42.2712 222 -42.2712 223 -40.9892 224 -40.9892 225 -41.1763 226 -41.1763 227 -41.5512 228 -41.5512 229 -41.9738 230 -41.9738 231 -39.8114 232 -39.8114 233 -41.5071 234 -41.5071 235 -41.0571 236 -41.0571 237 -42.1148 238 -42.1148 239 -41.4686 240 -41.4686 241 -40.8974 242 -40.8974 243 -41.3219 244 -41.3219 245 -41.8865 246 -41.8865 247 -40.1024 248 -40.1024 249 -40.2986 250 -40.2986 251 -41.4373 252 -41.4373 253 -42.3998 254 -42.3998 255 -41.2159 256 -41.2159 257 -42.4104 258 -42.4104 259 -40.9108 260 -40.9108 E-fermi : -1.6174 XC(G=0): -5.0615 alpha+bet : -4.2727 Fermi energy: -1.6174022352 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2067 2.00000 2 -32.2067 2.00000 3 -31.9401 2.00000 4 -31.9401 2.00000 5 -31.2449 2.00000 6 -31.2449 2.00000 7 -30.7884 2.00000 8 -30.7884 2.00000 9 -30.7067 2.00000 10 -30.7067 2.00000 11 -30.3780 2.00000 12 -30.3780 2.00000 13 -29.9196 2.00000 14 -29.9196 2.00000 15 -29.6677 2.00000 16 -29.6677 2.00000 17 -27.3889 2.00000 18 -27.3450 2.00000 19 -26.7163 2.00000 20 -26.6712 2.00000 21 -26.5870 2.00000 22 -26.5436 2.00000 23 -26.5300 2.00000 24 -26.4710 2.00000 25 -25.8146 2.00000 26 -25.7456 2.00000 27 -25.2958 2.00000 28 -25.2244 2.00000 29 -24.8395 2.00000 30 -24.7821 2.00000 31 -24.6619 2.00000 32 -24.6185 2.00000 33 -24.1795 2.00000 34 -24.1552 2.00000 35 -24.0832 2.00000 36 -24.0520 2.00000 37 -23.7712 2.00000 38 -23.6613 2.00000 39 -23.4148 2.00000 40 -23.4105 2.00000 41 -23.3982 2.00000 42 -23.3911 2.00000 43 -23.3289 2.00000 44 -23.2583 2.00000 45 -23.2308 2.00000 46 -23.1988 2.00000 47 -23.1819 2.00000 48 -23.1797 2.00000 49 -23.1339 2.00000 50 -23.1276 2.00000 51 -23.0581 2.00000 52 -23.0562 2.00000 53 -23.0190 2.00000 54 -23.0016 2.00000 55 -22.7569 2.00000 56 -22.7539 2.00000 57 -22.7202 2.00000 58 -22.6859 2.00000 59 -22.5833 2.00000 60 -22.5687 2.00000 61 -22.5441 2.00000 62 -22.5302 2.00000 63 -22.5287 2.00000 64 -22.4895 2.00000 65 -22.4771 2.00000 66 -22.4599 2.00000 67 -22.4469 2.00000 68 -22.4405 2.00000 69 -22.4275 2.00000 70 -22.3970 2.00000 71 -22.3925 2.00000 72 -22.3849 2.00000 73 -22.3831 2.00000 74 -22.3815 2.00000 75 -22.3615 2.00000 76 -22.3288 2.00000 77 -22.3198 2.00000 78 -22.3019 2.00000 79 -22.2774 2.00000 80 -22.2700 2.00000 81 -22.2586 2.00000 82 -22.2526 2.00000 83 -22.2310 2.00000 84 -22.2303 2.00000 85 -22.2071 2.00000 86 -22.1771 2.00000 87 -22.0976 2.00000 88 -22.0812 2.00000 89 -22.0204 2.00000 90 -22.0192 2.00000 91 -21.8838 2.00000 92 -21.8469 2.00000 93 -21.8435 2.00000 94 -21.8418 2.00000 95 -21.6731 2.00000 96 -21.6602 2.00000 97 -21.6380 2.00000 98 -21.6110 2.00000 99 -21.5732 2.00000 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10.51708 8.62110 0.001527 0.006414 0.016145 2.53209 9.24981 8.62110 -0.001527 -0.006414 0.016145 8.35010 19.21281 8.83213 -0.022137 0.039394 0.012756 3.36085 0.55409 8.83213 0.022137 -0.039394 0.012756 3.04524 0.82474 20.36374 -0.033162 0.007431 -0.003687 8.66571 18.94215 20.36374 0.033162 -0.007431 -0.003687 7.30665 9.26862 16.73648 -0.000787 0.003875 0.001487 4.40430 10.49828 16.73648 0.000787 -0.003875 0.001487 4.30802 10.30028 12.30029 0.049348 0.000149 -0.034463 7.40294 9.46662 12.30029 -0.049348 -0.000149 -0.034463 5.16688 15.97299 9.46220 0.031441 0.026722 -0.009377 6.54407 3.79391 9.46220 -0.031441 -0.026722 -0.009377 6.65411 3.68579 19.81293 0.017097 0.007402 0.032088 5.05684 16.08111 19.81293 -0.017097 -0.007402 0.032088 4.17759 6.04605 17.54359 0.000731 -0.009720 -0.017317 7.53336 13.72085 17.54359 -0.000731 0.009720 -0.017317 7.84260 13.73024 11.57975 -0.032261 0.024692 -0.059712 3.86835 6.03666 11.57975 0.032261 -0.024692 -0.059712 8.49816 6.82715 6.69354 0.000122 0.052323 0.023597 3.21279 12.93975 6.69354 -0.000122 -0.052323 0.023597 9.79852 16.73550 14.26891 -0.015110 -0.008281 -0.006732 1.91243 3.03140 14.26891 0.015110 0.008281 -0.006732 3.95824 18.05342 6.24542 -0.006218 0.004942 -0.000303 7.75272 1.71347 6.24542 0.006218 -0.004942 -0.000303 3.22409 8.16003 14.51148 -0.044836 0.012009 -0.019545 8.48686 11.60687 14.51148 0.044836 -0.012009 -0.019545 4.60357 19.45695 6.52573 -0.005605 0.024434 -0.021548 7.10738 0.30995 6.52573 0.005605 -0.024434 -0.021548 3.60016 9.48202 15.25920 -0.004216 -0.024895 0.030820 8.11079 10.28487 15.25920 0.004216 0.024895 0.030820 7.92646 8.34419 6.32588 0.018079 -0.006235 0.018162 3.78450 11.42271 6.32588 -0.018079 0.006235 0.018162 9.17214 18.21469 14.43696 0.007153 0.038189 0.001980 2.53881 1.55221 14.43696 -0.007153 -0.038189 0.001980 8.33569 9.73912 6.90178 0.033679 0.026990 0.038069 3.37526 10.02777 6.90178 -0.033679 -0.026990 0.038069 9.38670 19.48128 15.36405 0.030270 0.015860 -0.013298 2.32425 0.28562 15.36405 -0.030270 -0.015860 -0.013298 8.71837 14.66057 8.89310 -0.005347 0.006855 0.008157 2.99258 5.10632 8.89310 0.005347 -0.006855 0.008157 3.29821 4.96583 20.27204 -0.005525 0.001470 0.004886 8.41275 14.80107 20.27204 0.005525 -0.001470 0.004886 7.73424 4.75799 16.90651 -0.014374 -0.000581 -0.015996 3.97672 15.00890 16.90651 0.014374 0.000581 -0.015996 4.33973 14.81273 11.99433 0.046973 -0.089333 -0.031054 7.37122 4.95417 11.99433 -0.046973 0.089333 -0.031054 8.03379 16.02490 8.51262 -0.008513 0.025965 -0.009108 3.67716 3.74200 8.51262 0.008513 -0.025965 -0.009108 4.42619 3.94030 20.74580 0.023843 0.005622 0.003309 7.28476 15.82660 20.74580 -0.023843 -0.005622 0.003309 6.84072 6.00868 16.51473 -0.001689 0.004953 -0.003157 4.87023 13.75822 16.51473 0.001689 -0.004953 -0.003157 5.11033 13.53476 12.54608 0.012966 -0.007798 0.009438 6.60062 6.23213 12.54608 -0.012966 0.007798 0.009438 3.40312 18.25342 12.48432 0.019541 -0.019519 0.010645 8.30783 1.51348 12.48432 -0.019541 0.019519 0.010645 8.91179 1.01595 16.97727 0.015588 -0.022425 0.052137 2.79916 18.75095 16.97727 -0.015588 0.022425 0.052137 2.31880 8.22452 20.39347 -0.026637 -0.035713 -0.008232 9.39216 11.54238 20.39347 0.026637 0.035713 -0.008232 10.07497 10.68487 8.99363 0.044464 0.017594 -0.002303 1.63598 9.08202 8.99363 -0.044464 -0.017594 -0.002303 4.09525 19.53300 13.15976 -0.007333 0.038029 0.034744 7.61571 0.23390 13.15976 0.007333 -0.038029 0.034744 7.50555 1.44582 16.48902 0.101930 0.035523 -0.005677 4.20541 18.32108 16.48902 -0.101930 -0.035523 -0.005677 3.60348 8.98478 20.81121 -0.034409 -0.001223 -0.009587 8.10748 10.78211 20.81121 0.034409 0.001223 -0.009587 8.93860 11.42315 8.30931 -0.012038 0.006263 -0.012461 2.77236 8.34374 8.30931 0.012038 -0.006263 -0.012461 7.46634 18.89040 9.10570 -0.044702 0.002727 0.028860 4.24461 0.87650 9.10570 0.044702 -0.002727 0.028860 3.68418 1.55392 20.30080 0.023144 0.018328 -0.003345 8.02677 18.21297 20.30080 -0.023144 -0.018328 -0.003345 6.43714 8.95186 17.08930 0.020726 0.003963 -0.010551 5.27381 10.81504 17.08930 -0.020726 -0.003963 -0.010551 4.75117 11.06935 12.71547 -0.003290 0.055478 -0.026712 6.95978 8.69755 12.71547 0.003290 -0.055478 -0.026712 8.67044 18.50068 8.22943 -0.005410 -0.031428 -0.026292 3.04052 1.26621 8.22943 0.005410 0.031428 -0.026292 2.19793 1.18685 20.77544 -0.003010 -0.002105 0.005096 9.51303 18.58004 20.77544 0.003010 0.002105 0.005096 7.73554 8.47790 16.35145 -0.004180 0.013704 -0.018215 3.97541 11.28900 16.35145 0.004180 -0.013704 -0.018215 3.87106 9.82897 13.06421 -0.012207 -0.019532 0.015935 7.83989 9.93792 13.06421 0.012207 0.019532 0.015935 4.89456 16.02084 8.51717 -0.022398 0.011765 -0.013586 6.81639 3.74606 8.51717 0.022398 -0.011765 -0.013586 7.17298 4.09646 20.52306 0.005940 -0.011441 -0.031279 4.53797 15.67044 20.52306 -0.005940 0.011441 -0.031279 3.91419 6.05725 16.59818 0.012043 -0.018531 -0.001256 7.79676 13.70965 16.59818 -0.012043 0.018531 -0.001256 7.91611 13.82415 12.57007 -0.004931 0.001657 0.048029 3.79484 5.94275 12.57007 0.004931 -0.001657 0.048029 5.07262 16.88316 9.82664 0.012210 0.000561 -0.003447 6.63833 2.88373 9.82664 -0.012210 -0.000561 -0.003447 7.13319 2.81859 19.62648 0.009436 -0.013754 -0.007349 4.57776 16.94830 19.62648 -0.009436 0.013754 -0.007349 4.28755 6.99513 17.82875 -0.026702 0.019721 0.015976 7.42340 12.77177 17.82875 0.026702 -0.019721 0.015976 8.25473 12.85311 11.38030 0.013033 -0.028106 0.005651 3.45622 6.91379 11.38030 -0.013033 0.028106 0.005651 8.20624 5.91589 6.43929 -0.011341 -0.023936 -0.000433 3.50471 13.85101 6.43929 0.011341 0.023936 -0.000433 9.29566 15.92442 14.53506 0.010019 0.010886 0.001738 2.41529 3.84247 14.53506 -0.010019 -0.010886 0.001738 9.48086 6.79887 6.80077 0.017330 -0.017534 0.012589 2.23009 12.96802 6.80077 -0.017330 0.017534 0.012589 10.67365 16.67735 14.74207 0.011297 -0.007656 0.011192 1.03730 3.08955 14.74207 -0.011297 0.007656 0.011192 ----------------------------------------------------------------------------------- total drift: 0.000001 -0.000002 -0.225789 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9102854633 eV energy without entropy= -1371.9102854633 energy(sigma->0) = -1371.91028546 d Force = 0.1210185E-01[ 0.103E-01, 0.139E-01] d Energy = 0.1260740E-01-0.506E-03 d Force =-0.5437873E+02[-0.544E+02,-0.544E+02] d Ewald =-0.5437873E+02 0.276E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012607 1 .order -0.012102 -0.013929 -0.010275 (g-gl).g = 0.434E-01 g.g = 0.450E-01 gl.gl = 0.351E-01 g(Force) = 0.450E-01 g(Stress)= 0.000E+00 ortho = 0.326E-02 gamma = 1.23481 trial = 0.28440 opt step = 0.58104 (harmonic = 1.08416) maximal distance =0.02395195 next E = -1371.916218 (d E = -0.01854) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2217147E-02 (-0.3624565E+00) number of electron 1119.9999967 magnetization augmentation part 70.0377101 magnetization free energy = -0.135002721280E+04 energy without entropy= -0.135002721280E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7609393E-02 (-0.8220812E-02) number of electron 1119.9999967 magnetization augmentation part 70.0358204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9591 0.9591 free energy = -0.135003482220E+04 energy without entropy= -0.135003482220E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3672619E-03 (-0.1708365E-03) number of electron 1119.9999967 magnetization augmentation part 70.0373063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4526 1.0311 1.8740 free energy = -0.135003445493E+04 energy without entropy= -0.135003445493E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.6400689E-04 (-0.1411093E-03) number of electron 1119.9999967 magnetization augmentation part 70.0389477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3347 2.1284 0.9378 0.9378 free energy = -0.135003439093E+04 energy without entropy= -0.135003439093E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2423330E-05 (-0.2632551E-04) number of electron 1119.9999967 magnetization augmentation part 70.0389477 magnetization free energy = -0.135003438850E+04 energy without entropy= -0.135003438850E+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 -39.4914 2 -39.4914 3 -38.0683 4 -38.0683 5 -39.2088 6 -39.2088 7 -37.6421 8 -37.6421 9 -37.9710 10 -37.9710 11 -37.1924 12 -37.1924 13 -36.9354 14 -36.9354 15 -38.5165 16 -38.5165 17 -41.8102 18 -43.7935 19 -43.3736 20 -41.9272 21 -42.3091 22 -42.3091 23 -41.1342 24 -41.1342 25 -42.1804 26 -42.1804 27 -41.1205 28 -41.1205 29 -40.9213 30 -40.9213 31 -42.6176 32 -42.6176 33 -98.1503 34 -98.1503 35 -97.3655 36 -97.3655 37 -96.4770 38 -96.4770 39 -98.9246 40 -98.9246 41 -98.3057 42 -98.3057 43 -96.2733 44 -96.2733 45 -96.8882 46 -96.8882 47 -98.1101 48 -98.1101 49 -97.1503 50 -97.1503 51 -96.3289 52 -96.3289 53 -96.5730 54 -96.5730 55 -95.9180 56 -95.9180 57 -95.9007 58 -95.9007 59 -95.6329 60 -95.6329 61 -94.3546 62 -94.3546 63 -97.2390 64 -97.2390 65 -77.8101 66 -77.8101 67 -76.0913 68 -76.0913 69 -76.4393 70 -76.4393 71 -77.8581 72 -77.8581 73 -77.8261 74 -77.8261 75 -76.8283 76 -76.8283 77 -76.3704 78 -76.3704 79 -78.3569 80 -78.3569 81 -77.6251 82 -77.6251 83 -76.8873 84 -76.8873 85 -76.1029 86 -76.1029 87 -78.4377 88 -78.4377 89 -77.6236 90 -77.6236 91 -77.0560 92 -77.0560 93 -75.6648 94 -75.6648 95 -78.7031 96 -78.7031 97 -78.1660 98 -78.1660 99 -75.6348 100 -75.6348 101 -76.6604 102 -76.6604 103 -77.6363 104 -77.6363 105 -77.8991 106 -77.8991 107 -76.1681 108 -76.1681 109 -76.4877 110 -76.4877 111 -77.8128 112 -77.8128 113 -77.7537 114 -77.7537 115 -76.9559 116 -76.9559 117 -76.2150 118 -76.2150 119 -78.4950 120 -78.4950 121 -77.6867 122 -77.6867 123 -75.6987 124 -75.6987 125 -76.2310 126 -76.2310 127 -77.4471 128 -77.4471 129 -79.6180 130 -79.6180 131 -78.3360 132 -78.3360 133 -79.3820 134 -79.3820 135 -77.6858 136 -77.6858 137 -78.7712 138 -78.7712 139 -77.0804 140 -77.0804 141 -77.5862 142 -77.5862 143 -77.8524 144 -77.8524 145 -77.3511 146 -77.3511 147 -77.9140 148 -77.9140 149 -76.0982 150 -76.0982 151 -79.0189 152 -79.0189 153 -78.5467 154 -78.5467 155 -76.9327 156 -76.9327 157 -77.8159 158 -77.8159 159 -77.8890 160 -77.8890 161 -78.5297 162 -78.5297 163 -77.3424 164 -77.3424 165 -77.1663 166 -77.1663 167 -78.0401 168 -78.0401 169 -78.8883 170 -78.8883 171 -77.6418 172 -77.6418 173 -42.6537 174 -42.6537 175 -41.6958 176 -41.6958 177 -43.2507 178 -43.2507 179 -41.5508 180 -41.5508 181 -42.2553 182 -42.2553 183 -40.6098 184 -40.6098 185 -42.9397 186 -42.9397 187 -41.1089 188 -41.1089 189 -42.3459 190 -42.3459 191 -39.5108 192 -39.5108 193 -40.7570 194 -40.7570 195 -40.8505 196 -40.8505 197 -41.9855 198 -41.9855 199 -41.1923 200 -41.1923 201 -41.3150 202 -41.3150 203 -41.1790 204 -41.1790 205 -40.7978 206 -40.7978 207 -41.1894 208 -41.1894 209 -39.3665 210 -39.3665 211 -42.6299 212 -42.6299 213 -40.7236 214 -40.7236 215 -41.5148 216 -41.5148 217 -39.5134 218 -39.5134 219 -42.4266 220 -42.4266 221 -42.2760 222 -42.2760 223 -40.9929 224 -40.9929 225 -41.1777 226 -41.1777 227 -41.5451 228 -41.5451 229 -41.9767 230 -41.9767 231 -39.8262 232 -39.8262 233 -41.5107 234 -41.5107 235 -41.0549 236 -41.0549 237 -42.0968 238 -42.0968 239 -41.4695 240 -41.4695 241 -40.8942 242 -40.8942 243 -41.3230 244 -41.3230 245 -41.8825 246 -41.8825 247 -40.0832 248 -40.0832 249 -40.2939 250 -40.2939 251 -41.4339 252 -41.4339 253 -42.3961 254 -42.3961 255 -41.2140 256 -41.2140 257 -42.4122 258 -42.4122 259 -40.9127 260 -40.9127 E-fermi : -1.6159 XC(G=0): -5.0594 alpha+bet : -4.2727 Fermi energy: -1.6159423675 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2104 2.00000 2 -32.2104 2.00000 3 -31.9431 2.00000 4 -31.9431 2.00000 5 -31.2447 2.00000 6 -31.2447 2.00000 7 -30.7842 2.00000 8 -30.7842 2.00000 9 -30.7057 2.00000 10 -30.7057 2.00000 11 -30.3753 2.00000 12 -30.3752 2.00000 13 -29.9174 2.00000 14 -29.9174 2.00000 15 -29.6677 2.00000 16 -29.6677 2.00000 17 -27.3883 2.00000 18 -27.3447 2.00000 19 -26.7228 2.00000 20 -26.6774 2.00000 21 -26.5911 2.00000 22 -26.5419 2.00000 23 -26.5342 2.00000 24 -26.4695 2.00000 25 -25.8130 2.00000 26 -25.7445 2.00000 27 -25.2995 2.00000 28 -25.2279 2.00000 29 -24.8426 2.00000 30 -24.7854 2.00000 31 -24.6624 2.00000 32 -24.6192 2.00000 33 -24.1871 2.00000 34 -24.1628 2.00000 35 -24.0716 2.00000 36 -24.0400 2.00000 37 -23.7659 2.00000 38 -23.6543 2.00000 39 -23.4154 2.00000 40 -23.4108 2.00000 41 -23.3976 2.00000 42 -23.3901 2.00000 43 -23.3312 2.00000 44 -23.2637 2.00000 45 -23.2338 2.00000 46 -23.1966 2.00000 47 -23.1769 2.00000 48 -23.1762 2.00000 49 -23.1259 2.00000 50 -23.1218 2.00000 51 -23.0549 2.00000 52 -23.0500 2.00000 53 -23.0155 2.00000 54 -22.9980 2.00000 55 -22.7559 2.00000 56 -22.7529 2.00000 57 -22.7146 2.00000 58 -22.6791 2.00000 59 -22.5886 2.00000 60 -22.5715 2.00000 61 -22.5423 2.00000 62 -22.5316 2.00000 63 -22.5239 2.00000 64 -22.4877 2.00000 65 -22.4802 2.00000 66 -22.4577 2.00000 67 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-0.033651 8.66624 18.93976 20.36415 0.008089 0.035537 -0.033651 7.30585 9.26815 16.73665 0.018480 0.028782 0.001434 4.40510 10.49875 16.73665 -0.018480 -0.028782 0.001434 4.30404 10.30028 12.29983 0.058350 0.002569 -0.001306 7.40691 9.46662 12.29983 -0.058350 -0.002569 -0.001306 5.16841 15.97523 9.46198 0.019945 0.032540 -0.069051 6.54254 3.79167 9.46198 -0.019945 -0.032540 -0.069051 6.65458 3.68584 19.81400 0.022672 -0.026805 0.011790 5.05638 16.08106 19.81400 -0.022672 0.026805 0.011790 4.17885 6.04681 17.54408 0.008729 -0.009621 -0.012479 7.53210 13.72008 17.54408 -0.008729 0.009621 -0.012479 7.84277 13.73041 11.57959 -0.042061 0.025307 -0.052510 3.86819 6.03648 11.57959 0.042061 -0.025307 -0.052510 8.49934 6.82766 6.69651 -0.011416 0.026623 0.009640 3.21161 12.93924 6.69651 0.011416 -0.026623 0.009640 9.79709 16.73465 14.26997 -0.020106 -0.005700 -0.015146 1.91387 3.03225 14.26997 0.020106 0.005700 -0.015146 3.95858 18.05465 6.24483 0.001562 0.012087 0.004535 7.75237 1.71224 6.24483 -0.001562 -0.012087 0.004535 3.22024 8.15822 14.51525 -0.043912 0.016379 -0.026474 8.49071 11.60868 14.51525 0.043912 -0.016379 -0.026474 4.60322 19.46082 6.52370 -0.011108 0.009510 -0.024897 7.10773 0.30608 6.52370 0.011108 -0.009510 -0.024897 3.59844 9.48005 15.26107 -0.011356 -0.024353 0.017581 8.11251 10.28685 15.26107 0.011356 0.024353 0.017581 7.92750 8.34419 6.32932 0.012834 0.019290 0.015264 3.78345 11.42271 6.32932 -0.012834 -0.019290 0.015264 9.17103 18.21388 14.43713 0.013015 0.037491 0.006188 2.53992 1.55301 14.43713 -0.013015 -0.037491 0.006188 8.33547 9.74080 6.90499 0.007527 0.007203 0.010966 3.37548 10.02610 6.90499 -0.007527 -0.007203 0.010966 9.38692 19.48182 15.36304 0.034462 0.012249 -0.005369 2.32403 0.28508 15.36304 -0.034462 -0.012249 -0.005369 8.71845 14.66010 8.89278 -0.004916 0.006486 0.008707 2.99250 5.10680 8.89278 0.004916 -0.006486 0.008707 3.29980 4.96532 20.27227 -0.009667 0.003122 0.003940 8.41115 14.80157 20.27227 0.009667 -0.003122 0.003940 7.73514 4.75853 16.90550 -0.007904 -0.007789 -0.017574 3.97581 15.00837 16.90550 0.007904 0.007789 -0.017574 4.34098 14.81312 11.99378 0.027103 -0.071852 -0.021949 7.36997 4.95378 11.99378 -0.027103 0.071852 -0.021949 8.03408 16.02485 8.51224 -0.006952 0.010553 0.007838 3.67687 3.74204 8.51224 0.006952 -0.010553 0.007838 4.42865 3.94025 20.74597 0.003059 0.019145 -0.034939 7.28230 15.82665 20.74597 -0.003059 -0.019145 -0.034939 6.84088 6.00937 16.51537 0.003536 -0.007987 0.010655 4.87007 13.75753 16.51537 -0.003536 0.007987 0.010655 5.10990 13.53569 12.54483 0.021956 -0.036883 0.052585 6.60105 6.23121 12.54483 -0.021956 0.036883 0.052585 3.40446 18.25130 12.48583 0.014497 -0.032669 0.006758 8.30649 1.51559 12.48583 -0.014497 0.032669 0.006758 8.91716 1.00942 16.98288 0.045262 -0.019156 0.063446 2.79380 18.75748 16.98288 -0.045262 0.019156 0.063446 2.31969 8.22424 20.39041 -0.043160 -0.043183 -0.012647 9.39127 11.54265 20.39041 0.043160 0.043183 -0.012647 10.07703 10.68317 8.99813 0.056442 0.020523 0.002264 1.63392 9.08373 8.99813 -0.056442 -0.020523 0.002264 4.09021 19.53423 13.16038 -0.002723 0.035519 0.024891 7.62074 0.23267 13.16038 0.002723 -0.035519 0.024891 7.51777 1.44943 16.49010 0.104820 0.018861 -0.000029 4.19318 18.31747 16.49010 -0.104820 -0.018861 -0.000029 3.60159 8.98412 20.80854 -0.002241 0.007221 0.002892 8.10936 10.78278 20.80854 0.002241 -0.007221 0.002892 8.94628 11.42460 8.30882 -0.017888 0.014258 -0.013948 2.76467 8.34230 8.30882 0.017888 -0.014258 -0.013948 7.46428 18.89068 9.10864 -0.066003 -0.010470 0.033108 4.24667 0.87622 9.10864 0.066003 0.010470 0.033108 3.68352 1.55589 20.29884 0.023408 0.032154 0.003197 8.02743 18.21100 20.29884 -0.023408 -0.032154 0.003197 6.43683 8.95123 17.08898 -0.002997 0.001910 0.001945 5.27412 10.81567 17.08898 0.002997 -0.001910 0.001945 4.74446 11.06994 12.71732 0.000510 0.058849 -0.037574 6.96649 8.69696 12.71732 -0.000510 -0.058849 -0.037574 8.66456 18.49899 8.22733 -0.009920 -0.038209 -0.028155 3.04639 1.26791 8.22733 0.009920 0.038209 -0.028155 2.19774 1.18719 20.77520 -0.028186 0.022808 0.022231 9.51321 18.57970 20.77520 0.028186 -0.022808 0.022231 7.73331 8.47818 16.34994 0.010346 -0.005801 -0.030295 3.97765 11.28872 16.34994 -0.010346 0.005801 -0.030295 3.87005 9.82727 13.06456 -0.017888 -0.026477 0.001964 7.84090 9.93963 13.06456 0.017888 0.026477 0.001964 4.89246 16.02368 8.51641 -0.003084 0.006715 0.049540 6.81849 3.74321 8.51641 0.003084 -0.006715 0.049540 7.17776 4.09641 20.52043 0.017160 -0.005010 -0.014834 4.53319 15.67049 20.52043 -0.017160 0.005010 -0.014834 3.91611 6.05814 16.59866 0.008886 -0.023288 -0.009222 7.79485 13.70876 16.59866 -0.008886 0.023288 -0.009222 7.91498 13.82375 12.57003 -0.005095 0.003161 0.046379 3.79597 5.94314 12.57003 0.005095 -0.003161 0.046379 5.07637 16.88580 9.82669 0.011416 -0.006397 -0.006854 6.63458 2.88109 9.82669 -0.011416 0.006397 -0.006854 7.13299 2.81737 19.62528 -0.004241 0.013036 0.003093 4.57796 16.94953 19.62528 0.004241 -0.013036 0.003093 4.29059 6.99614 17.82805 -0.028057 0.018333 0.019398 7.42036 12.77076 17.82805 0.028057 -0.018333 0.019398 8.25376 12.85244 11.38077 0.014582 -0.024284 0.004835 3.45720 6.91446 11.38077 -0.014582 0.024284 0.004835 8.20700 5.91605 6.44152 -0.009478 0.000758 0.004849 3.50395 13.85085 6.44152 0.009478 -0.000758 0.004849 9.29572 15.92304 14.53679 0.004575 0.006005 0.002604 2.41523 3.84386 14.53679 -0.004575 -0.006005 0.002604 9.48215 6.79768 6.80213 0.020755 -0.009466 0.014345 2.22880 12.96922 6.80213 -0.020755 0.009466 0.014345 10.67304 16.67740 14.74113 0.017760 -0.008212 0.016319 1.03791 3.08950 14.74113 -0.017760 0.008212 0.016319 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000002 -0.234991 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9186546757 eV energy without entropy= -1371.9186546757 energy(sigma->0) = -1371.91865468 d Force = 0.8258435E-02[ 0.580E-02, 0.107E-01] d Energy = 0.8369212E-02-0.111E-03 d Force =-0.5669623E+02[-0.567E+02,-0.567E+02] d Ewald =-0.5669623E+02 0.119E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2465559E-01 (-0.1450417E+01) number of electron 1119.9999982 magnetization augmentation part 70.0443922 magnetization free energy = -0.135000973534E+04 energy without entropy= -0.135000973534E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3027159E-01 (-0.3273566E-01) number of electron 1119.9999982 magnetization augmentation part 70.0414535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9588 0.9588 free energy = -0.135004000693E+04 energy without entropy= -0.135004000693E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1504002E-02 (-0.6859985E-03) number of electron 1119.9999982 magnetization augmentation part 70.0435332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4481 1.0339 1.8622 free energy = -0.135003850292E+04 energy without entropy= -0.135003850292E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3193708E-03 (-0.5544785E-03) number of electron 1119.9999982 magnetization augmentation part 70.0463754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 2.1278 0.9362 0.9362 free energy = -0.135003818355E+04 energy without entropy= -0.135003818355E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5893569E-05 (-0.1052345E-03) number of electron 1119.9999982 magnetization augmentation part 70.0450439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 2.3795 1.0365 1.0365 0.8310 free energy = -0.135003817766E+04 energy without entropy= -0.135003817766E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.9975673E-05 (-0.2793735E-04) number of electron 1119.9999982 magnetization augmentation part 70.0450439 magnetization free energy = -0.135003818764E+04 energy without entropy= -0.135003818764E+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 -39.4988 2 -39.4988 3 -38.0596 4 -38.0596 5 -39.2145 6 -39.2145 7 -37.6368 8 -37.6368 9 -37.9688 10 -37.9688 11 -37.1880 12 -37.1880 13 -36.9354 14 -36.9354 15 -38.5158 16 -38.5158 17 -41.8070 18 -43.7825 19 -43.3991 20 -41.9273 21 -42.3156 22 -42.3156 23 -41.1355 24 -41.1355 25 -42.1854 26 -42.1854 27 -41.1190 28 -41.1190 29 -40.9240 30 -40.9240 31 -42.6064 32 -42.6064 33 -98.1455 34 -98.1455 35 -97.3523 36 -97.3523 37 -96.4744 38 -96.4744 39 -98.9207 40 -98.9207 41 -98.3149 42 -98.3149 43 -96.2728 44 -96.2728 45 -96.8855 46 -96.8855 47 -98.0995 48 -98.0995 49 -97.1651 50 -97.1651 51 -96.3254 52 -96.3254 53 -96.5918 54 -96.5918 55 -95.9118 56 -95.9118 57 -95.8919 58 -95.8919 59 -95.6259 60 -95.6259 61 -94.3531 62 -94.3531 63 -97.2474 64 -97.2474 65 -77.8111 66 -77.8111 67 -76.0889 68 -76.0889 69 -76.4488 70 -76.4488 71 -77.8524 72 -77.8524 73 -77.8328 74 -77.8328 75 -76.8084 76 -76.8084 77 -76.3739 78 -76.3739 79 -78.3560 80 -78.3560 81 -77.6153 82 -77.6153 83 -76.8798 84 -76.8798 85 -76.1049 86 -76.1049 87 -78.4108 88 -78.4108 89 -77.6134 90 -77.6134 91 -77.0326 92 -77.0326 93 -75.6391 94 -75.6391 95 -78.6967 96 -78.6967 97 -78.2126 98 -78.2126 99 -75.6433 100 -75.6433 101 -76.6698 102 -76.6698 103 -77.6191 104 -77.6191 105 -77.8949 106 -77.8949 107 -76.1564 108 -76.1564 109 -76.4827 110 -76.4827 111 -77.8001 112 -77.8001 113 -77.7577 114 -77.7577 115 -76.9570 116 -76.9570 117 -76.2316 118 -76.2316 119 -78.5135 120 -78.5135 121 -77.6793 122 -77.6793 123 -75.7066 124 -75.7066 125 -76.2134 126 -76.2134 127 -77.4471 128 -77.4471 129 -79.6387 130 -79.6387 131 -78.3314 132 -78.3314 133 -79.3678 134 -79.3678 135 -77.6813 136 -77.6813 137 -78.7765 138 -78.7765 139 -77.0852 140 -77.0852 141 -77.5804 142 -77.5804 143 -77.8608 144 -77.8608 145 -77.3414 146 -77.3414 147 -77.8955 148 -77.8955 149 -76.1181 150 -76.1181 151 -79.0005 152 -79.0005 153 -78.5437 154 -78.5437 155 -76.9336 156 -76.9336 157 -77.8104 158 -77.8104 159 -77.8856 160 -77.8856 161 -78.5252 162 -78.5252 163 -77.3300 164 -77.3300 165 -77.1566 166 -77.1566 167 -78.0397 168 -78.0397 169 -78.8932 170 -78.8932 171 -77.6372 172 -77.6372 173 -42.6748 174 -42.6748 175 -41.6855 176 -41.6855 177 -43.2660 178 -43.2660 179 -41.5411 180 -41.5411 181 -42.2300 182 -42.2300 183 -40.6066 184 -40.6066 185 -42.9048 186 -42.9048 187 -41.1112 188 -41.1112 189 -42.3477 190 -42.3477 191 -39.5192 192 -39.5192 193 -40.7512 194 -40.7512 195 -40.8695 196 -40.8695 197 -41.9850 198 -41.9850 199 -41.1690 200 -41.1690 201 -41.3022 202 -41.3022 203 -41.2148 204 -41.2148 205 -40.7945 206 -40.7945 207 -41.1785 208 -41.1785 209 -39.3865 210 -39.3865 211 -42.6163 212 -42.6163 213 -40.7107 214 -40.7107 215 -41.4815 216 -41.4815 217 -39.5365 218 -39.5365 219 -42.4119 220 -42.4119 221 -42.2843 222 -42.2843 223 -40.9998 224 -40.9998 225 -41.1808 226 -41.1808 227 -41.5324 228 -41.5324 229 -41.9816 230 -41.9816 231 -39.8560 232 -39.8560 233 -41.5185 234 -41.5185 235 -41.0498 236 -41.0498 237 -42.0610 238 -42.0610 239 -41.4696 240 -41.4696 241 -40.8881 242 -40.8881 243 -41.3250 244 -41.3250 245 -41.8738 246 -41.8738 247 -40.0445 248 -40.0445 249 -40.2844 250 -40.2844 251 -41.4268 252 -41.4268 253 -42.3888 254 -42.3888 255 -41.2098 256 -41.2098 257 -42.4151 258 -42.4151 259 -40.9161 260 -40.9161 E-fermi : -1.6121 XC(G=0): -5.0578 alpha+bet : -4.2727 Fermi energy: -1.6121251788 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2179 2.00000 2 -32.2179 2.00000 3 -31.9494 2.00000 4 -31.9494 2.00000 5 -31.2441 2.00000 6 -31.2441 2.00000 7 -30.7756 2.00000 8 -30.7756 2.00000 9 -30.7034 2.00000 10 -30.7034 2.00000 11 -30.3699 2.00000 12 -30.3699 2.00000 13 -29.9130 2.00000 14 -29.9130 2.00000 15 -29.6679 2.00000 16 -29.6679 2.00000 17 -27.3872 2.00000 18 -27.3442 2.00000 19 -26.7363 2.00000 20 -26.6906 2.00000 21 -26.5992 2.00000 22 -26.5425 2.00000 23 -26.5383 2.00000 24 -26.4663 2.00000 25 -25.8097 2.00000 26 -25.7423 2.00000 27 -25.3076 2.00000 28 -25.2356 2.00000 29 -24.8492 2.00000 30 -24.7925 2.00000 31 -24.6635 2.00000 32 -24.6206 2.00000 33 -24.2022 2.00000 34 -24.1777 2.00000 35 -24.0478 2.00000 36 -24.0154 2.00000 37 -23.7535 2.00000 38 -23.6386 2.00000 39 -23.4167 2.00000 40 -23.4117 2.00000 41 -23.3959 2.00000 42 -23.3876 2.00000 43 -23.3344 2.00000 44 -23.2764 2.00000 45 -23.2435 2.00000 46 -23.1936 2.00000 47 -23.1667 2.00000 48 -23.1666 2.00000 49 -23.1140 2.00000 50 -23.1119 2.00000 51 -23.0439 2.00000 52 -23.0260 2.00000 53 -23.0082 2.00000 54 -22.9904 2.00000 55 -22.7538 2.00000 56 -22.7508 2.00000 57 -22.7010 2.00000 58 -22.6633 2.00000 59 -22.6125 2.00000 60 -22.5850 2.00000 61 -22.5347 2.00000 62 -22.5330 2.00000 63 -22.5163 2.00000 64 -22.4900 2.00000 65 -22.4830 2.00000 66 -22.4751 2.00000 67 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-0.106953 -0.090597 8.66729 18.93499 20.36496 -0.055255 0.106953 -0.090597 7.30426 9.26722 16.73700 0.042799 0.076076 0.004579 4.40669 10.49968 16.73700 -0.042799 -0.076076 0.004579 4.29609 10.30027 12.29891 0.078602 0.011485 0.069145 7.41486 9.46663 12.29891 -0.078602 -0.011485 0.069145 5.17148 15.97971 9.46154 -0.028187 0.048731 -0.189695 6.53947 3.78718 9.46154 0.028187 -0.048731 -0.189695 6.65551 3.68594 19.81612 0.039545 -0.091104 -0.034938 5.05544 16.08096 19.81612 -0.039545 0.091104 -0.034938 4.18136 6.04834 17.54507 0.015318 -0.001675 0.006520 7.52959 13.71856 17.54507 -0.015318 0.001675 0.006520 7.84309 13.73076 11.57927 -0.043508 0.022656 -0.043139 3.86786 6.03614 11.57927 0.043508 -0.022656 -0.043139 8.50171 6.82867 6.70245 -0.025884 -0.030625 -0.015876 3.20925 12.93823 6.70245 0.025884 0.030625 -0.015876 9.79422 16.73296 14.27211 -0.014978 0.000801 -0.030604 1.91673 3.03394 14.27211 0.014978 -0.000801 -0.030604 3.95927 18.05711 6.24364 0.016979 0.025130 0.012701 7.75169 1.70978 6.24364 -0.016979 -0.025130 0.012701 3.21255 8.15460 14.52279 -0.041777 0.026368 -0.041190 8.49840 11.61230 14.52279 0.041777 -0.026368 -0.041190 4.60252 19.46855 6.51964 -0.023338 -0.021474 -0.032563 7.10843 0.29834 6.51964 0.023338 0.021474 -0.032563 3.59500 9.47609 15.26481 -0.025810 -0.022898 -0.009551 8.11596 10.29081 15.26481 0.025810 0.022898 -0.009551 7.92959 8.34418 6.33620 0.001591 0.072151 0.009080 3.78136 11.42272 6.33620 -0.001591 -0.072151 0.009080 9.16882 18.21227 14.43746 0.024627 0.036569 0.014005 2.54213 1.55463 14.43746 -0.024627 -0.036569 0.014005 8.33503 9.74416 6.91140 -0.044592 -0.032851 -0.044146 3.37592 10.02274 6.91140 0.044592 0.032851 -0.044146 9.38736 19.48290 15.36101 0.043168 0.005261 0.010127 2.32359 0.28400 15.36101 -0.043168 -0.005261 0.010127 8.71861 14.65915 8.89216 -0.004168 0.005866 0.009198 2.99235 5.10774 8.89216 0.004168 -0.005866 0.009198 3.30300 4.96431 20.27274 -0.017439 0.005411 0.001549 8.40795 14.80259 20.27274 0.017439 -0.005411 0.001549 7.73694 4.75959 16.90350 0.005416 -0.022280 -0.021678 3.97401 15.00731 16.90350 -0.005416 0.022280 -0.021678 4.34349 14.81389 11.99267 -0.012968 -0.036503 -0.004436 7.36747 4.95301 11.99267 0.012968 0.036503 -0.004436 8.03467 16.02476 8.51149 -0.003971 -0.020362 0.041239 3.67628 3.74214 8.51149 0.003971 0.020362 0.041239 4.43358 3.94015 20.74632 -0.038260 0.046147 -0.111941 7.27737 15.82674 20.74632 0.038260 -0.046147 -0.111941 6.84121 6.01076 16.51666 0.013846 -0.034158 0.037367 4.86974 13.75614 16.51666 -0.013846 0.034158 0.037367 5.10904 13.53755 12.54233 0.039986 -0.096225 0.139296 6.60191 6.22935 12.54233 -0.039986 0.096225 0.139296 3.40715 18.24707 12.48885 0.005029 -0.057899 -0.001492 8.30380 1.51982 12.48885 -0.005029 0.057899 -0.001492 8.92788 0.99635 16.99411 0.098409 -0.013567 0.084949 2.78307 18.77054 16.99411 -0.098409 0.013567 0.084949 2.32147 8.22369 20.38428 -0.076494 -0.058429 -0.022396 9.38948 11.54321 20.38428 0.076494 0.058429 -0.022396 10.08116 10.67977 9.00712 0.079431 0.026320 0.009765 1.62979 9.08713 9.00712 -0.079431 -0.026320 0.009765 4.08015 19.53669 13.16161 0.005506 0.028975 0.002876 7.63080 0.23021 13.16161 -0.005506 -0.028975 0.002876 7.54223 1.45664 16.49225 0.116649 -0.024140 0.011612 4.16872 18.31026 16.49225 -0.116649 0.024140 0.011612 3.59782 8.98278 20.80321 0.062228 0.023852 0.027703 8.11313 10.78412 20.80321 -0.062228 -0.023852 0.027703 8.96164 11.42749 8.30785 -0.027830 0.027262 -0.015812 2.74931 8.33941 8.30785 0.027830 -0.027262 -0.015812 7.46015 18.89123 9.11452 -0.109138 -0.036446 0.041024 4.25080 0.87566 9.11452 0.109138 0.036446 0.041024 3.68219 1.55983 20.29493 0.024458 0.060635 0.015020 8.02876 18.20707 20.29493 -0.024458 -0.060635 0.015020 6.43621 8.94998 17.08832 -0.050868 -0.002436 0.026616 5.27474 10.81692 17.08832 0.050868 0.002436 0.026616 4.73106 11.07113 12.72103 0.006997 0.064022 -0.060339 6.97989 8.69577 12.72103 -0.006997 -0.064022 -0.060339 8.65281 18.49559 8.22313 -0.019533 -0.051323 -0.031568 3.05814 1.27131 8.22313 0.019533 0.051323 -0.031568 2.19738 1.18787 20.77472 -0.080469 0.073214 0.056459 9.51357 18.57903 20.77472 0.080469 -0.073214 0.056459 7.72884 8.47873 16.34692 0.039190 -0.044582 -0.055215 3.98211 11.28817 16.34692 -0.039190 0.044582 -0.055215 3.86802 9.82385 13.06527 -0.028572 -0.039272 -0.027758 7.84293 9.94304 13.06527 0.028572 0.039272 -0.027758 4.88827 16.02938 8.51491 0.036116 -0.003413 0.173278 6.82268 3.73752 8.51491 -0.036116 0.003413 0.173278 7.18733 4.09630 20.51516 0.039275 0.006701 0.015015 4.52362 15.67060 20.51516 -0.039275 -0.006701 0.015015 3.91994 6.05993 16.59962 0.002433 -0.033307 -0.026383 7.79101 13.70697 16.59962 -0.002433 0.033307 -0.026383 7.91272 13.82296 12.56996 -0.005604 0.005982 0.042176 3.79823 5.94394 12.56996 0.005604 -0.005982 0.042176 5.08388 16.89108 9.82678 0.009556 -0.021370 -0.014743 6.62707 2.87582 9.82678 -0.009556 0.021370 -0.014743 7.13259 2.81493 19.62289 -0.031592 0.066279 0.023491 4.57836 16.95197 19.62289 0.031592 -0.066279 0.023491 4.29668 6.99816 17.82666 -0.030752 0.015306 0.025510 7.41428 12.76874 17.82666 0.030752 -0.015306 0.025510 8.25181 12.85111 11.38170 0.017842 -0.016514 0.002420 3.45915 6.91579 11.38170 -0.017842 0.016514 0.002420 8.20853 5.91638 6.44597 -0.005936 0.050172 0.014606 3.50242 13.85052 6.44597 0.005936 -0.050172 0.014606 9.29583 15.92027 14.54023 -0.005847 -0.003010 0.003517 2.41512 3.84663 14.54023 0.005847 0.003010 0.003517 9.48475 6.79529 6.80484 0.025730 0.006827 0.017233 2.22621 12.97161 6.80484 -0.025730 -0.006827 0.017233 10.67181 16.67749 14.73924 0.029854 -0.009046 0.025567 1.03914 3.08941 14.73924 -0.029854 0.009046 0.025567 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000002 -0.074627 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9202003273 eV energy without entropy= -1371.9202003273 energy(sigma->0) = -1371.92020033 d Force = 0.1131365E-02[-0.934E-02, 0.116E-01] d Energy = 0.1545652E-02-0.414E-03 d Force =-0.1133217E+03[-0.113E+03,-0.113E+03] d Ewald =-0.1133217E+03-0.249E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4658399E-02 (-0.2878523E+00) number of electron 1119.9999975 magnetization augmentation part 70.0423279 magnetization free energy = -0.135003351926E+04 energy without entropy= -0.135003351926E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5932031E-02 (-0.6472182E-02) number of electron 1119.9999975 magnetization augmentation part 70.0443990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9382 0.9382 free energy = -0.135003945129E+04 energy without entropy= -0.135003945129E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3217587E-03 (-0.1328519E-03) number of electron 1119.9999975 magnetization augmentation part 70.0423562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 1.0410 1.8239 free energy = -0.135003912953E+04 energy without entropy= -0.135003912953E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5653930E-04 (-0.1120322E-03) number of electron 1119.9999975 magnetization augmentation part 70.0407088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3375 2.1136 0.9494 0.9494 free energy = -0.135003907299E+04 energy without entropy= -0.135003907299E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.1850436E-05 (-0.1918116E-04) number of electron 1119.9999975 magnetization augmentation part 70.0407088 magnetization free energy = -0.135003907484E+04 energy without entropy= -0.135003907484E+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 -39.4982 2 -39.4982 3 -38.0612 4 -38.0612 5 -39.2156 6 -39.2156 7 -37.6373 8 -37.6373 9 -37.9695 10 -37.9695 11 -37.1891 12 -37.1891 13 -36.9357 14 -36.9357 15 -38.5157 16 -38.5157 17 -41.8063 18 -43.7850 19 -43.3936 20 -41.9256 21 -42.3134 22 -42.3134 23 -41.1340 24 -41.1340 25 -42.1837 26 -42.1837 27 -41.1183 28 -41.1183 29 -40.9227 30 -40.9227 31 -42.6089 32 -42.6089 33 -98.1482 34 -98.1482 35 -97.3566 36 -97.3566 37 -96.4752 38 -96.4752 39 -98.9215 40 -98.9215 41 -98.3130 42 -98.3130 43 -96.2728 44 -96.2728 45 -96.8866 46 -96.8866 47 -98.1029 48 -98.1029 49 -97.1615 50 -97.1615 51 -96.3260 52 -96.3260 53 -96.5868 54 -96.5868 55 -95.9129 56 -95.9129 57 -95.8954 58 -95.8954 59 -95.6269 60 -95.6269 61 -94.3543 62 -94.3543 63 -97.2441 64 -97.2441 65 -77.8121 66 -77.8121 67 -76.0897 68 -76.0897 69 -76.4438 70 -76.4438 71 -77.8537 72 -77.8537 73 -77.8303 74 -77.8303 75 -76.8151 76 -76.8151 77 -76.3720 78 -76.3720 79 -78.3551 80 -78.3551 81 -77.6200 82 -77.6200 83 -76.8806 84 -76.8806 85 -76.1040 86 -76.1040 87 -78.4217 88 -78.4217 89 -77.6176 90 -77.6176 91 -77.0409 92 -77.0409 93 -75.6500 94 -75.6500 95 -78.6983 96 -78.6983 97 -78.1941 98 -78.1941 99 -75.6391 100 -75.6391 101 -76.6650 102 -76.6650 103 -77.6251 104 -77.6251 105 -77.8992 106 -77.8992 107 -76.1615 108 -76.1615 109 -76.4843 110 -76.4843 111 -77.8040 112 -77.8040 113 -77.7555 114 -77.7555 115 -76.9546 116 -76.9546 117 -76.2227 118 -76.2227 119 -78.5047 120 -78.5047 121 -77.6847 122 -77.6847 123 -75.7028 124 -75.7028 125 -76.2211 126 -76.2211 127 -77.4456 128 -77.4456 129 -79.6350 130 -79.6350 131 -78.3318 132 -78.3318 133 -79.3713 134 -79.3713 135 -77.6805 136 -77.6805 137 -78.7759 138 -78.7759 139 -77.0826 140 -77.0826 141 -77.5813 142 -77.5813 143 -77.8566 144 -77.8566 145 -77.3444 146 -77.3444 147 -77.9022 148 -77.9022 149 -76.1102 150 -76.1102 151 -79.0062 152 -79.0062 153 -78.5469 154 -78.5469 155 -76.9316 156 -76.9316 157 -77.8119 158 -77.8119 159 -77.8848 160 -77.8848 161 -78.5281 162 -78.5281 163 -77.3343 164 -77.3343 165 -77.1603 166 -77.1603 167 -78.0390 168 -78.0390 169 -78.8916 170 -78.8916 171 -77.6374 172 -77.6374 173 -42.6708 174 -42.6708 175 -41.6891 176 -41.6891 177 -43.2659 178 -43.2659 179 -41.5435 180 -41.5435 181 -42.2393 182 -42.2393 183 -40.6061 184 -40.6061 185 -42.9181 186 -42.9181 187 -41.1074 188 -41.1074 189 -42.3491 190 -42.3491 191 -39.5153 192 -39.5153 193 -40.7525 194 -40.7525 195 -40.8604 196 -40.8604 197 -41.9878 198 -41.9878 199 -41.1791 200 -41.1791 201 -41.3061 202 -41.3061 203 -41.1983 204 -41.1983 205 -40.7954 206 -40.7954 207 -41.1835 208 -41.1835 209 -39.3787 210 -39.3787 211 -42.6210 212 -42.6210 213 -40.7142 214 -40.7142 215 -41.4922 216 -41.4922 217 -39.5265 218 -39.5265 219 -42.4156 220 -42.4156 221 -42.2844 222 -42.2844 223 -40.9965 224 -40.9965 225 -41.1785 226 -41.1785 227 -41.5351 228 -41.5351 229 -41.9822 230 -41.9822 231 -39.8429 232 -39.8429 233 -41.5136 234 -41.5136 235 -41.0508 236 -41.0508 237 -42.0789 238 -42.0789 239 -41.4684 240 -41.4684 241 -40.8900 242 -40.8900 243 -41.3236 244 -41.3236 245 -41.8796 246 -41.8796 247 -40.0603 248 -40.0603 249 -40.2880 250 -40.2880 251 -41.4293 252 -41.4293 253 -42.3928 254 -42.3928 255 -41.2109 256 -41.2109 257 -42.4154 258 -42.4154 259 -40.9123 260 -40.9123 E-fermi : -1.6162 XC(G=0): -5.0641 alpha+bet : -4.2727 Fermi energy: -1.6161540288 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2172 2.00000 2 -32.2172 2.00000 3 -31.9503 2.00000 4 -31.9503 2.00000 5 -31.2440 2.00000 6 -31.2440 2.00000 7 -30.7771 2.00000 8 -30.7771 2.00000 9 -30.7042 2.00000 10 -30.7042 2.00000 11 -30.3705 2.00000 12 -30.3705 2.00000 13 -29.9140 2.00000 14 -29.9140 2.00000 15 -29.6681 2.00000 16 -29.6681 2.00000 17 -27.3865 2.00000 18 -27.3432 2.00000 19 -26.7324 2.00000 20 -26.6868 2.00000 21 -26.5957 2.00000 22 -26.5389 2.00000 23 -26.5382 2.00000 24 -26.4660 2.00000 25 -25.8089 2.00000 26 -25.7411 2.00000 27 -25.3036 2.00000 28 -25.2318 2.00000 29 -24.8457 2.00000 30 -24.7888 2.00000 31 -24.6628 2.00000 32 -24.6198 2.00000 33 -24.2013 2.00000 34 -24.1769 2.00000 35 -24.0561 2.00000 36 -24.0242 2.00000 37 -23.7569 2.00000 38 -23.6435 2.00000 39 -23.4178 2.00000 40 -23.4131 2.00000 41 -23.3971 2.00000 42 -23.3891 2.00000 43 -23.3356 2.00000 44 -23.2700 2.00000 45 -23.2384 2.00000 46 -23.1965 2.00000 47 -23.1714 2.00000 48 -23.1713 2.00000 49 -23.1176 2.00000 50 -23.1169 2.00000 51 -23.0489 2.00000 52 -23.0362 2.00000 53 -23.0098 2.00000 54 -22.9922 2.00000 55 -22.7539 2.00000 56 -22.7510 2.00000 57 -22.7050 2.00000 58 -22.6683 2.00000 59 -22.6022 2.00000 60 -22.5793 2.00000 61 -22.5399 2.00000 62 -22.5320 2.00000 63 -22.5213 2.00000 64 -22.4838 2.00000 65 -22.4834 2.00000 66 -22.4656 2.00000 67 -22.4529 2.00000 68 -22.4423 2.00000 69 -22.4380 2.00000 70 -22.4226 2.00000 71 -22.4107 2.00000 72 -22.3899 2.00000 73 -22.3835 2.00000 74 -22.3810 2.00000 75 -22.3526 2.00000 76 -22.3338 2.00000 77 -22.3320 2.00000 78 -22.2886 2.00000 79 -22.2844 2.00000 80 -22.2716 2.00000 81 -22.2602 2.00000 82 -22.2495 2.00000 83 -22.2208 2.00000 84 -22.2201 2.00000 85 -22.2015 2.00000 86 -22.1794 2.00000 87 -22.0918 2.00000 88 -22.0750 2.00000 89 -22.0050 2.00000 90 -22.0037 2.00000 91 -21.8759 2.00000 92 -21.8391 2.00000 93 -21.8362 2.00000 94 -21.8344 2.00000 95 -21.6680 2.00000 96 -21.6601 2.00000 97 -21.6335 2.00000 98 -21.6064 2.00000 99 -21.5656 2.00000 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10.51914 8.62390 -0.018148 -0.007265 0.009764 2.52554 9.24776 8.62390 0.018148 0.007265 0.009764 8.34417 19.20860 8.83151 0.059542 0.087352 0.018465 3.36678 0.55830 8.83151 -0.059542 -0.087352 0.018465 3.04413 0.82978 20.36460 0.028846 -0.081208 -0.065574 8.66682 18.93712 20.36460 -0.028846 0.081208 -0.065574 7.30497 9.26764 16.73684 0.033093 0.055394 0.003507 4.40598 10.49926 16.73684 -0.033093 -0.055394 0.003507 4.29964 10.30027 12.29932 0.063484 0.001900 0.036042 7.41132 9.46662 12.29932 -0.063484 -0.001900 0.036042 5.17011 15.97771 9.46174 -0.000158 0.041136 -0.140492 6.54084 3.78918 9.46174 0.000158 -0.041136 -0.140492 6.65509 3.68589 19.81517 0.029201 -0.063084 -0.009871 5.05586 16.08100 19.81517 -0.029201 0.063084 -0.009871 4.18024 6.04766 17.54463 0.010334 -0.005398 -0.001211 7.53071 13.71924 17.54463 -0.010334 0.005398 -0.001211 7.84295 13.73060 11.57941 -0.043315 0.023240 -0.047312 3.86801 6.03629 11.57941 0.043315 -0.023240 -0.047312 8.50065 6.82822 6.69980 -0.013908 -0.009448 0.004964 3.21030 12.93868 6.69980 0.013908 0.009448 0.004964 9.79550 16.73371 14.27116 -0.018086 -0.001875 -0.026804 1.91545 3.03318 14.27116 0.018086 0.001875 -0.026804 3.95896 18.05602 6.24417 0.010324 0.018034 0.009075 7.75199 1.71088 6.24417 -0.010324 -0.018034 0.009075 3.21598 8.15621 14.51943 -0.043198 0.022088 -0.034621 8.49497 11.61068 14.51943 0.043198 -0.022088 -0.034621 4.60283 19.46510 6.52145 -0.017828 -0.007253 -0.028966 7.10812 0.30179 6.52145 0.017828 0.007253 -0.028966 3.59653 9.47785 15.26314 -0.019111 -0.023515 0.002968 8.11442 10.28904 15.26314 0.019111 0.023515 0.002968 7.92866 8.34418 6.33313 0.006525 0.049635 0.011903 3.78229 11.42271 6.33313 -0.006525 -0.049635 0.011903 9.16981 18.21299 14.43731 0.019395 0.036971 0.010572 2.54115 1.55391 14.43731 -0.019395 -0.036971 0.010572 8.33523 9.74266 6.90854 -0.021430 -0.014773 -0.018934 3.37572 10.02424 6.90854 0.021430 0.014773 -0.018934 9.38716 19.48242 15.36192 0.039442 0.008645 0.003630 2.32379 0.28448 15.36192 -0.039442 -0.008645 0.003630 8.71854 14.65958 8.89244 -0.004351 0.005834 0.008976 2.99242 5.10732 8.89244 0.004351 -0.005834 0.008976 3.30157 4.96476 20.27253 -0.013542 0.004018 0.002450 8.40938 14.80214 20.27253 0.013542 -0.004018 0.002450 7.73614 4.75911 16.90439 -0.000406 -0.015938 -0.020104 3.97481 15.00778 16.90439 0.000406 0.015938 -0.020104 4.34237 14.81355 11.99317 0.004894 -0.052408 -0.012173 7.36858 4.95335 11.99317 -0.004894 0.052408 -0.012173 8.03441 16.02480 8.51182 -0.005324 -0.007339 0.027383 3.67654 3.74210 8.51182 0.005324 0.007339 0.027383 4.43138 3.94020 20.74616 -0.019588 0.034126 -0.078072 7.27957 15.82670 20.74616 0.019588 -0.034126 -0.078072 6.84107 6.01014 16.51609 0.009250 -0.022303 0.024933 4.86989 13.75676 16.51609 -0.009250 0.022303 0.024933 5.10942 13.53672 12.54345 0.031998 -0.069518 0.100622 6.60153 6.23018 12.54345 -0.031998 0.069518 0.100622 3.40595 18.24896 12.48750 0.009299 -0.046708 0.002218 8.30500 1.51794 12.48750 -0.009299 0.046708 0.002218 8.92310 1.00218 16.98910 0.074094 -0.016570 0.074621 2.78785 18.76472 16.98910 -0.074094 0.016570 0.074621 2.32067 8.22394 20.38702 -0.061070 -0.050731 -0.018650 9.39028 11.54296 20.38702 0.061070 0.050731 -0.018650 10.07932 10.68129 9.00311 0.069888 0.023720 0.007090 1.63163 9.08561 9.00311 -0.069888 -0.023720 0.007090 4.08464 19.53559 13.16106 0.002353 0.032530 0.014028 7.62631 0.23131 13.16106 -0.002353 -0.032530 0.014028 7.53132 1.45342 16.49129 0.110446 -0.002768 0.005711 4.17963 18.31347 16.49129 -0.110446 0.002768 0.005711 3.59950 8.98338 20.80559 0.034018 0.016488 0.016237 8.11145 10.78352 20.80559 -0.034018 -0.016488 0.016237 8.95479 11.42620 8.30829 -0.023557 0.021756 -0.015077 2.75616 8.34070 8.30829 0.023557 -0.021756 -0.015077 7.46199 18.89098 9.11190 -0.090340 -0.025022 0.037852 4.24896 0.87591 9.11190 0.090340 0.025022 0.037852 3.68279 1.55807 20.29667 0.024386 0.048673 0.009686 8.02817 18.20882 20.29667 -0.024386 -0.048673 0.009686 6.43649 8.95053 17.08862 -0.029245 -0.000339 0.015350 5.27447 10.81636 17.08862 0.029245 0.000339 0.015350 4.73704 11.07060 12.71938 0.004387 0.062368 -0.049661 6.97391 8.69630 12.71938 -0.004387 -0.062368 -0.049661 8.65805 18.49710 8.22500 -0.015350 -0.045857 -0.029891 3.05290 1.26979 8.22500 0.015350 0.045857 -0.029891 2.19754 1.18757 20.77493 -0.056782 0.051037 0.041235 9.51341 18.57933 20.77493 0.056782 -0.051037 0.041235 7.73083 8.47848 16.34827 0.026159 -0.027424 -0.044453 3.98012 11.28841 16.34827 -0.026159 0.027424 -0.044453 3.86893 9.82538 13.06495 -0.023899 -0.033588 -0.014654 7.84203 9.94152 13.06495 0.023899 0.033588 -0.014654 4.89014 16.02684 8.51558 0.018447 0.001171 0.118501 6.82081 3.74006 8.51558 -0.018447 -0.001171 0.118501 7.18307 4.09635 20.51751 0.029924 0.001443 0.001907 4.52789 15.67055 20.51751 -0.029924 -0.001443 0.001907 3.91823 6.05913 16.59919 0.005404 -0.029040 -0.019118 7.79272 13.70777 16.59919 -0.005404 0.029040 -0.019118 7.91373 13.82331 12.56999 -0.005385 0.004664 0.044370 3.79722 5.94358 12.56999 0.005385 -0.004664 0.044370 5.08053 16.88873 9.82674 0.010353 -0.014618 -0.011072 6.63042 2.87817 9.82674 -0.010353 0.014618 -0.011072 7.13277 2.81602 19.62396 -0.019707 0.042486 0.014057 4.57818 16.95088 19.62396 0.019707 -0.042486 0.014057 4.29396 6.99726 17.82728 -0.029639 0.016264 0.022503 7.41699 12.76964 17.82728 0.029639 -0.016264 0.022503 8.25268 12.85170 11.38129 0.016796 -0.020745 0.003426 3.45828 6.91519 11.38129 -0.016796 0.020745 0.003426 8.20785 5.91623 6.44398 -0.006978 0.029093 0.010569 3.50310 13.85067 6.44398 0.006978 -0.029093 0.010569 9.29578 15.92151 14.53869 -0.000917 0.001551 0.003072 2.41517 3.84539 14.53869 0.000917 -0.001551 0.003072 9.48359 6.79635 6.80363 0.023070 -0.000312 0.015790 2.22736 12.97054 6.80363 -0.023070 0.000312 0.015790 10.67236 16.67745 14.74008 0.025103 -0.008862 0.021911 1.03859 3.08945 14.74008 -0.025103 0.008862 0.021911 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000002 -0.139204 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9221266706 eV energy without entropy= -1371.9221266706 energy(sigma->0) = -1371.92212667 d Force = 0.1958079E-02[-0.248E-03, 0.416E-02] d Energy = 0.1926343E-02 0.317E-04 d Force = 0.5052536E+02[ 0.505E+02, 0.505E+02] d Ewald = 0.5052536E+02 0.411E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4273928E-02 (-0.2136675E+00) number of electron 1119.9999978 magnetization augmentation part 70.0396236 magnetization free energy = -0.135004334692E+04 energy without entropy= -0.135004334692E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4355470E-02 (-0.4744394E-02) number of electron 1119.9999978 magnetization augmentation part 70.0391835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9138 0.9138 free energy = -0.135004770239E+04 energy without entropy= -0.135004770239E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2010142E-03 (-0.1001982E-03) number of electron 1119.9999978 magnetization augmentation part 70.0396892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 1.0416 1.7929 free energy = -0.135004750138E+04 energy without entropy= -0.135004750138E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5315381E-04 (-0.8490772E-04) number of electron 1119.9999978 magnetization augmentation part 70.0396892 magnetization free energy = -0.135004744822E+04 energy without entropy= -0.135004744822E+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 -39.4968 2 -39.4968 3 -38.0608 4 -38.0608 5 -39.2119 6 -39.2119 7 -37.6384 8 -37.6384 9 -37.9693 10 -37.9693 11 -37.1893 12 -37.1893 13 -36.9352 14 -36.9352 15 -38.5153 16 -38.5153 17 -41.8094 18 -43.7852 19 -43.3856 20 -41.9275 21 -42.3113 22 -42.3113 23 -41.1303 24 -41.1303 25 -42.1847 26 -42.1847 27 -41.1193 28 -41.1193 29 -40.9256 30 -40.9256 31 -42.6092 32 -42.6092 33 -98.1503 34 -98.1503 35 -97.3551 36 -97.3551 37 -96.4762 38 -96.4762 39 -98.9213 40 -98.9213 41 -98.3120 42 -98.3120 43 -96.2777 44 -96.2777 45 -96.8880 46 -96.8880 47 -98.1035 48 -98.1035 49 -97.1602 50 -97.1602 51 -96.3272 52 -96.3272 53 -96.5886 54 -96.5886 55 -95.9151 56 -95.9151 57 -95.8922 58 -95.8922 59 -95.6282 60 -95.6282 61 -94.3556 62 -94.3556 63 -97.2466 64 -97.2466 65 -77.8155 66 -77.8155 67 -76.0879 68 -76.0879 69 -76.4455 70 -76.4455 71 -77.8532 72 -77.8532 73 -77.8286 74 -77.8286 75 -76.8148 76 -76.8148 77 -76.3724 78 -76.3724 79 -78.3527 80 -78.3527 81 -77.6200 82 -77.6200 83 -76.8824 84 -76.8824 85 -76.1058 86 -76.1058 87 -78.4267 88 -78.4267 89 -77.6200 90 -77.6200 91 -77.0405 92 -77.0405 93 -75.6667 94 -75.6667 95 -78.6992 96 -78.6992 97 -78.1911 98 -78.1911 99 -75.6520 100 -75.6520 101 -76.6629 102 -76.6629 103 -77.6280 104 -77.6280 105 -77.8955 106 -77.8955 107 -76.1622 108 -76.1622 109 -76.4879 110 -76.4879 111 -77.8045 112 -77.8045 113 -77.7599 114 -77.7599 115 -76.9474 116 -76.9474 117 -76.2158 118 -76.2158 119 -78.4991 120 -78.4991 121 -77.6860 122 -77.6860 123 -75.7030 124 -75.7030 125 -76.2251 126 -76.2251 127 -77.4437 128 -77.4437 129 -79.6329 130 -79.6329 131 -78.3339 132 -78.3339 133 -79.3721 134 -79.3721 135 -77.6835 136 -77.6835 137 -78.7757 138 -78.7757 139 -77.0818 140 -77.0818 141 -77.5791 142 -77.5791 143 -77.8566 144 -77.8566 145 -77.3420 146 -77.3420 147 -77.8989 148 -77.8989 149 -76.1180 150 -76.1180 151 -79.0040 152 -79.0040 153 -78.5420 154 -78.5420 155 -76.9331 156 -76.9331 157 -77.8120 158 -77.8120 159 -77.8866 160 -77.8866 161 -78.5272 162 -78.5272 163 -77.3314 164 -77.3314 165 -77.1571 166 -77.1571 167 -78.0375 168 -78.0375 169 -78.8901 170 -78.8901 171 -77.6380 172 -77.6380 173 -42.6717 174 -42.6717 175 -41.6919 176 -41.6919 177 -43.2665 178 -43.2665 179 -41.5454 180 -41.5454 181 -42.2386 182 -42.2386 183 -40.6080 184 -40.6080 185 -42.9144 186 -42.9144 187 -41.1107 188 -41.1107 189 -42.3489 190 -42.3489 191 -39.5150 192 -39.5150 193 -40.7490 194 -40.7490 195 -40.8752 196 -40.8752 197 -41.9885 198 -41.9885 199 -41.1833 200 -41.1833 201 -41.3078 202 -41.3078 203 -41.1918 204 -41.1918 205 -40.7854 206 -40.7854 207 -41.1759 208 -41.1759 209 -39.3832 210 -39.3832 211 -42.6121 212 -42.6121 213 -40.7112 214 -40.7112 215 -41.4927 216 -41.4927 217 -39.5384 218 -39.5384 219 -42.4099 220 -42.4099 221 -42.2684 222 -42.2684 223 -40.9907 224 -40.9907 225 -41.1768 226 -41.1768 227 -41.5341 228 -41.5341 229 -41.9698 230 -41.9698 231 -39.8424 232 -39.8424 233 -41.5126 234 -41.5126 235 -41.0501 236 -41.0501 237 -42.0813 238 -42.0813 239 -41.4662 240 -41.4662 241 -40.8875 242 -40.8875 243 -41.3176 244 -41.3176 245 -41.8754 246 -41.8754 247 -40.0564 248 -40.0564 249 -40.2839 250 -40.2839 251 -41.4222 252 -41.4222 253 -42.3895 254 -42.3895 255 -41.2110 256 -41.2110 257 -42.4111 258 -42.4111 259 -40.9117 260 -40.9117 E-fermi : -1.6148 XC(G=0): -5.0621 alpha+bet : -4.2727 Fermi energy: -1.6147917372 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2158 2.00000 2 -32.2158 2.00000 3 -31.9468 2.00000 4 -31.9468 2.00000 5 -31.2436 2.00000 6 -31.2436 2.00000 7 -30.7768 2.00000 8 -30.7768 2.00000 9 -30.7040 2.00000 10 -30.7040 2.00000 11 -30.3716 2.00000 12 -30.3715 2.00000 13 -29.9142 2.00000 14 -29.9142 2.00000 15 -29.6677 2.00000 16 -29.6677 2.00000 17 -27.3855 2.00000 18 -27.3421 2.00000 19 -26.7337 2.00000 20 -26.6882 2.00000 21 -26.5945 2.00000 22 -26.5379 2.00000 23 -26.5376 2.00000 24 -26.4655 2.00000 25 -25.8066 2.00000 26 -25.7388 2.00000 27 -25.3060 2.00000 28 -25.2343 2.00000 29 -24.8532 2.00000 30 -24.7958 2.00000 31 -24.6616 2.00000 32 -24.6185 2.00000 33 -24.1995 2.00000 34 -24.1751 2.00000 35 -24.0546 2.00000 36 -24.0227 2.00000 37 -23.7525 2.00000 38 -23.6377 2.00000 39 -23.4169 2.00000 40 -23.4127 2.00000 41 -23.3949 2.00000 42 -23.3868 2.00000 43 -23.3248 2.00000 44 -23.2652 2.00000 45 -23.2331 2.00000 46 -23.1881 2.00000 47 -23.1705 2.00000 48 -23.1677 2.00000 49 -23.1184 2.00000 50 -23.1163 2.00000 51 -23.0510 2.00000 52 -23.0404 2.00000 53 -23.0117 2.00000 54 -22.9943 2.00000 55 -22.7499 2.00000 56 -22.7469 2.00000 57 -22.7038 2.00000 58 -22.6662 2.00000 59 -22.6031 2.00000 60 -22.5811 2.00000 61 -22.5422 2.00000 62 -22.5322 2.00000 63 -22.5227 2.00000 64 -22.4863 2.00000 65 -22.4842 2.00000 66 -22.4685 2.00000 67 -22.4527 2.00000 68 -22.4439 2.00000 69 -22.4392 2.00000 70 -22.4217 2.00000 71 -22.4100 2.00000 72 -22.3893 2.00000 73 -22.3844 2.00000 74 -22.3831 2.00000 75 -22.3531 2.00000 76 -22.3337 2.00000 77 -22.3314 2.00000 78 -22.2905 2.00000 79 -22.2867 2.00000 80 -22.2701 2.00000 81 -22.2569 2.00000 82 -22.2480 2.00000 83 -22.2192 2.00000 84 -22.2185 2.00000 85 -22.2015 2.00000 86 -22.1778 2.00000 87 -22.0906 2.00000 88 -22.0740 2.00000 89 -22.0026 2.00000 90 -22.0013 2.00000 91 -21.8733 2.00000 92 -21.8361 2.00000 93 -21.8335 2.00000 94 -21.8318 2.00000 95 -21.6657 2.00000 96 -21.6596 2.00000 97 -21.6330 2.00000 98 -21.6058 2.00000 99 -21.5637 2.00000 100 -21.5500 2.00000 101 -21.5405 2.00000 102 -21.5351 2.00000 103 -21.4862 2.00000 104 -21.4461 2.00000 105 -21.1625 2.00000 106 -21.1541 2.00000 107 -21.0894 2.00000 108 -21.0697 2.00000 109 -20.9773 2.00000 110 -20.9341 2.00000 111 -20.9208 2.00000 112 -20.8906 2.00000 113 -20.7024 2.00000 114 -20.6665 2.00000 115 -20.5988 2.00000 116 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8.66704 18.93580 20.36449 -0.039889 0.071702 -0.070626 7.30457 9.26763 16.73700 0.033897 0.047402 0.000830 4.40638 10.49926 16.73700 -0.033897 -0.047402 0.000830 4.29699 10.30028 12.29919 0.068166 0.000732 0.056122 7.41396 9.46661 12.29919 -0.068166 -0.000732 0.056122 5.17129 15.97969 9.46067 -0.005269 0.035929 -0.110777 6.53967 3.78720 9.46067 0.005269 -0.035929 -0.110777 6.65564 3.68553 19.81592 0.029592 -0.059998 -0.017391 5.05531 16.08137 19.81592 -0.029592 0.059998 -0.017391 4.18127 6.04821 17.54500 0.007679 0.004354 -0.000475 7.52968 13.71869 17.54500 -0.007679 -0.004354 -0.000475 7.84279 13.73088 11.57899 -0.030235 0.006529 -0.018633 3.86816 6.03601 11.57899 0.030235 -0.006529 -0.018633 8.50147 6.82855 6.70211 -0.015486 -0.017181 -0.013303 3.20948 12.93835 6.70211 0.015486 0.017181 -0.013303 9.79429 16.73305 14.27180 0.000127 -0.000468 -0.023844 1.91666 3.03384 14.27180 -0.000127 0.000468 -0.023844 3.95929 18.05707 6.24377 0.017151 0.019989 0.011809 7.75166 1.70982 6.24377 -0.017151 -0.019989 0.011809 3.21276 8.15497 14.52210 -0.039809 0.013338 -0.038348 8.49820 11.61193 14.52210 0.039809 -0.013338 -0.038348 4.60245 19.46802 6.51971 -0.007975 -0.012241 -0.026794 7.10850 0.29887 6.51971 0.007975 0.012241 -0.026794 3.59509 9.47619 15.26460 -0.020471 -0.020581 -0.000612 8.11586 10.29071 15.26460 0.020471 0.020581 -0.000612 7.92950 8.34450 6.33584 0.007649 0.048986 0.010129 3.78145 11.42240 6.33584 -0.007649 -0.048986 0.010129 9.16908 18.21260 14.43750 0.023334 0.034965 0.011836 2.54187 1.55429 14.43750 -0.023334 -0.034965 0.011836 8.33493 9.74385 6.91087 -0.025856 -0.021888 -0.027682 3.37603 10.02304 6.91087 0.025856 0.021888 -0.027682 9.38758 19.48289 15.36116 0.040220 0.006069 0.005722 2.32337 0.28401 15.36116 -0.040220 -0.006069 0.005722 8.71857 14.65925 8.89226 -0.002157 0.003740 0.006469 2.99238 5.10765 8.89226 0.002157 -0.003740 0.006469 3.30271 4.96440 20.27273 -0.009413 -0.002201 0.000138 8.40824 14.80250 20.27273 0.009413 0.002201 0.000138 7.73683 4.75942 16.90349 -0.002069 -0.015524 -0.019053 3.97413 15.00748 16.90349 0.002069 0.015524 -0.019053 4.34336 14.81351 11.99266 -0.023262 -0.021213 -0.000969 7.36759 4.95339 11.99266 0.023262 0.021213 -0.000969 8.03460 16.02472 8.51171 -0.004124 -0.010831 0.029384 3.67635 3.74218 8.51171 0.004124 0.010831 0.029384 4.43315 3.94038 20.74580 -0.009814 0.027107 -0.060011 7.27781 15.82652 20.74580 0.009814 -0.027107 -0.060011 6.84125 6.01053 16.51674 0.008919 -0.020495 0.021659 4.86970 13.75637 16.51674 -0.008919 0.020495 0.021659 5.10930 13.53699 12.54313 0.028793 -0.057119 0.079553 6.60166 6.22991 12.54313 -0.028793 0.057119 0.079553 3.40704 18.24704 12.48867 0.012720 -0.024852 -0.006536 8.30391 1.51986 12.48867 -0.012720 0.024852 -0.006536 8.92768 0.99707 16.99388 0.074621 -0.021145 0.077158 2.78327 18.76983 16.99388 -0.074621 0.021145 0.077158 2.32097 8.22340 20.38455 -0.066443 -0.048199 -0.020825 9.38999 11.54349 20.38455 0.066443 0.048199 -0.020825 10.08135 10.68014 9.00660 0.055158 0.022893 -0.000230 1.62961 9.08676 9.00660 -0.055158 -0.022893 -0.000230 4.08080 19.53674 13.16162 0.005814 0.031071 0.005300 7.63016 0.23016 13.16162 -0.005814 -0.031071 0.005300 7.54140 1.45617 16.49215 0.102271 0.002865 0.002456 4.16955 18.31073 16.49215 -0.102271 -0.002865 0.002456 3.59827 8.98297 20.80365 0.043436 0.022274 0.022427 8.11268 10.78393 20.80365 -0.043436 -0.022274 0.022427 8.96053 11.42745 8.30782 -0.024945 0.017408 -0.012598 2.75042 8.33945 8.30782 0.024945 -0.017408 -0.012598 7.45983 18.89104 9.11439 -0.060643 -0.016047 0.027727 4.25112 0.87586 9.11439 0.060643 0.016047 0.027727 3.68243 1.55989 20.29523 0.008647 0.036278 0.013445 8.02852 18.20700 20.29523 -0.008647 -0.036278 0.013445 6.43606 8.95005 17.08846 -0.030510 0.004341 0.018201 5.27489 10.81685 17.08846 0.030510 -0.004341 0.018201 4.73193 11.07145 12.72048 0.007592 0.063976 -0.053765 6.97902 8.69544 12.72048 -0.007592 -0.063976 -0.053765 8.65345 18.49551 8.22321 -0.022917 -0.029940 -0.016698 3.05750 1.27139 8.22321 0.022917 0.029940 -0.016698 2.19704 1.18815 20.77501 -0.050803 0.053543 0.037342 9.51391 18.57874 20.77501 0.050803 -0.053543 0.037342 7.72929 8.47852 16.34683 0.028285 -0.022090 -0.044260 3.98167 11.28838 16.34683 -0.028285 0.022090 -0.044260 3.86800 9.82385 13.06513 -0.022630 -0.032779 -0.026847 7.84296 9.94304 13.06513 0.022630 0.032779 -0.026847 4.88865 16.02903 8.51576 0.015301 0.001848 0.103064 6.82230 3.73787 8.51576 -0.015301 -0.001848 0.103064 7.18692 4.09632 20.51551 0.031106 0.000892 0.003494 4.52403 15.67058 20.51551 -0.031106 -0.000892 0.003494 3.91974 6.05963 16.59943 0.004606 -0.032033 -0.019812 7.79122 13.70727 16.59943 -0.004606 0.032033 -0.019812 7.91283 13.82304 12.57025 -0.007452 0.005490 0.020157 3.79812 5.94386 12.57025 0.007452 -0.005490 0.020157 5.08347 16.89065 9.82670 0.009611 -0.019375 -0.016669 6.62748 2.87624 9.82670 -0.009611 0.019375 -0.016669 7.13249 2.81535 19.62313 -0.022034 0.047936 0.017936 4.57846 16.95154 19.62313 0.022034 -0.047936 0.017936 4.29610 6.99813 17.82689 -0.030135 0.007942 0.022801 7.41485 12.76876 17.82689 0.030135 -0.007942 0.022801 8.25204 12.85106 11.38167 0.010808 -0.004046 0.002869 3.45892 6.91583 11.38167 -0.010808 0.004046 0.002869 8.20839 5.91654 6.44575 -0.008576 0.037538 0.010772 3.50256 13.85036 6.44575 0.008576 -0.037538 0.010772 9.29582 15.92046 14.54003 -0.006193 -0.002742 0.002810 2.41513 3.84644 14.54003 0.006193 0.002742 0.002810 9.48473 6.79544 6.80477 0.015618 0.005303 0.014976 2.22622 12.97146 6.80477 -0.015618 -0.005303 0.014976 10.67205 16.67742 14.73950 0.016705 -0.007732 0.017193 1.03890 3.08947 14.73950 -0.016705 0.007732 0.017193 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000002 0.015954 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9302891220 eV energy without entropy= -1371.9302891220 energy(sigma->0) = -1371.93028912 d Force = 0.7732349E-02[ 0.605E-02, 0.941E-02] d Energy = 0.8162451E-02-0.430E-03 d Force =-0.4091656E+02[-0.409E+02,-0.409E+02] d Ewald =-0.4091656E+02-0.343E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008162 1 .order -0.007732 -0.009410 -0.006055 (g-gl).g = 0.773E-01 g.g = 0.695E-01 gl.gl = 0.450E-01 g(Force) = 0.695E-01 g(Stress)= 0.000E+00 ortho = 0.936E-03 gamma = 1.71869 trial = 0.13227 opt step = 0.23351 (harmonic = 0.37098) maximal distance =0.01778810 next E = -1371.932799 (d E = -0.01067) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2225075E-02 (-0.1257248E+00) number of electron 1119.9999980 magnetization augmentation part 70.0383738 magnetization free energy = -0.135004972645E+04 energy without entropy= -0.135004972645E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2610447E-02 (-0.2884222E-02) number of electron 1119.9999980 magnetization augmentation part 70.0377770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9302 0.9302 free energy = -0.135005233690E+04 energy without entropy= -0.135005233690E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1085549E-03 (-0.6364098E-04) number of electron 1119.9999980 magnetization augmentation part 70.0383170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4161 1.0220 1.8102 free energy = -0.135005222834E+04 energy without entropy= -0.135005222834E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.1315001E-04 (-0.5843484E-04) number of electron 1119.9999980 magnetization augmentation part 70.0383170 magnetization free energy = -0.135005221519E+04 energy without entropy= -0.135005221519E+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 -39.4954 2 -39.4954 3 -38.0599 4 -38.0599 5 -39.2083 6 -39.2083 7 -37.6391 8 -37.6391 9 -37.9689 10 -37.9689 11 -37.1895 12 -37.1895 13 -36.9353 14 -36.9353 15 -38.5143 16 -38.5143 17 -41.8122 18 -43.7849 19 -43.3785 20 -41.9289 21 -42.3093 22 -42.3093 23 -41.1268 24 -41.1268 25 -42.1851 26 -42.1851 27 -41.1203 28 -41.1203 29 -40.9288 30 -40.9288 31 -42.6091 32 -42.6091 33 -98.1515 34 -98.1515 35 -97.3538 36 -97.3538 37 -96.4788 38 -96.4788 39 -98.9208 40 -98.9208 41 -98.3109 42 -98.3109 43 -96.2812 44 -96.2812 45 -96.8898 46 -96.8898 47 -98.1037 48 -98.1037 49 -97.1587 50 -97.1587 51 -96.3282 52 -96.3282 53 -96.5893 54 -96.5893 55 -95.9164 56 -95.9164 57 -95.8897 58 -95.8897 59 -95.6286 60 -95.6286 61 -94.3575 62 -94.3575 63 -97.2479 64 -97.2479 65 -77.8158 66 -77.8158 67 -76.0906 68 -76.0906 69 -76.4452 70 -76.4452 71 -77.8553 72 -77.8553 73 -77.8295 74 -77.8295 75 -76.8127 76 -76.8127 77 -76.3762 78 -76.3762 79 -78.3508 80 -78.3508 81 -77.6206 82 -77.6206 83 -76.8808 84 -76.8808 85 -76.1118 86 -76.1118 87 -78.4309 88 -78.4309 89 -77.6218 90 -77.6218 91 -77.0412 92 -77.0412 93 -75.6778 94 -75.6778 95 -78.6992 96 -78.6992 97 -78.1872 98 -78.1872 99 -75.6576 100 -75.6576 101 -76.6653 102 -76.6653 103 -77.6295 104 -77.6295 105 -77.8933 106 -77.8933 107 -76.1659 108 -76.1659 109 -76.4890 110 -76.4890 111 -77.8043 112 -77.8043 113 -77.7612 114 -77.7612 115 -76.9438 116 -76.9438 117 -76.2072 118 -76.2072 119 -78.4944 120 -78.4944 121 -77.6872 122 -77.6872 123 -75.7044 124 -75.7044 125 -76.2298 126 -76.2298 127 -77.4418 128 -77.4418 129 -79.6310 130 -79.6310 131 -78.3349 132 -78.3349 133 -79.3704 134 -79.3704 135 -77.6848 136 -77.6848 137 -78.7753 138 -78.7753 139 -77.0816 140 -77.0816 141 -77.5770 142 -77.5770 143 -77.8574 144 -77.8574 145 -77.3389 146 -77.3389 147 -77.8960 148 -77.8960 149 -76.1268 150 -76.1268 151 -78.9992 152 -78.9992 153 -78.5352 154 -78.5352 155 -76.9323 156 -76.9323 157 -77.8122 158 -77.8122 159 -77.8873 160 -77.8873 161 -78.5243 162 -78.5243 163 -77.3278 164 -77.3278 165 -77.1544 166 -77.1544 167 -78.0360 168 -78.0360 169 -78.8890 170 -78.8890 171 -77.6377 172 -77.6377 173 -42.6717 174 -42.6717 175 -41.6942 176 -41.6942 177 -43.2665 178 -43.2665 179 -41.5467 180 -41.5467 181 -42.2374 182 -42.2374 183 -40.6096 184 -40.6096 185 -42.9110 186 -42.9110 187 -41.1127 188 -41.1127 189 -42.3487 190 -42.3487 191 -39.5148 192 -39.5148 193 -40.7458 194 -40.7458 195 -40.8867 196 -40.8867 197 -41.9887 198 -41.9887 199 -41.1862 200 -41.1862 201 -41.3084 202 -41.3084 203 -41.1868 204 -41.1868 205 -40.7772 206 -40.7772 207 -41.1704 208 -41.1704 209 -39.3890 210 -39.3890 211 -42.6047 212 -42.6047 213 -40.7079 214 -40.7079 215 -41.4906 216 -41.4906 217 -39.5499 218 -39.5499 219 -42.4036 220 -42.4036 221 -42.2554 222 -42.2554 223 -40.9864 224 -40.9864 225 -41.1757 226 -41.1757 227 -41.5328 228 -41.5328 229 -41.9588 230 -41.9588 231 -39.8425 232 -39.8425 233 -41.5116 234 -41.5116 235 -41.0500 236 -41.0500 237 -42.0823 238 -42.0823 239 -41.4632 240 -41.4632 241 -40.8853 242 -40.8853 243 -41.3128 244 -41.3128 245 -41.8715 246 -41.8715 247 -40.0527 248 -40.0527 249 -40.2807 250 -40.2807 251 -41.4165 252 -41.4165 253 -42.3863 254 -42.3863 255 -41.2113 256 -41.2113 257 -42.4078 258 -42.4078 259 -40.9106 260 -40.9106 E-fermi : -1.6144 XC(G=0): -5.0625 alpha+bet : -4.2727 Fermi energy: -1.6143648464 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2145 2.00000 2 -32.2145 2.00000 3 -31.9435 2.00000 4 -31.9435 2.00000 5 -31.2427 2.00000 6 -31.2427 2.00000 7 -30.7759 2.00000 8 -30.7759 2.00000 9 -30.7035 2.00000 10 -30.7035 2.00000 11 -30.3723 2.00000 12 -30.3723 2.00000 13 -29.9144 2.00000 14 -29.9144 2.00000 15 -29.6679 2.00000 16 -29.6679 2.00000 17 -27.3844 2.00000 18 -27.3409 2.00000 19 -26.7341 2.00000 20 -26.6887 2.00000 21 -26.5935 2.00000 22 -26.5375 2.00000 23 -26.5365 2.00000 24 -26.4650 2.00000 25 -25.8043 2.00000 26 -25.7365 2.00000 27 -25.3085 2.00000 28 -25.2369 2.00000 29 -24.8603 2.00000 30 -24.8025 2.00000 31 -24.6613 2.00000 32 -24.6181 2.00000 33 -24.1976 2.00000 34 -24.1731 2.00000 35 -24.0521 2.00000 36 -24.0202 2.00000 37 -23.7472 2.00000 38 -23.6314 2.00000 39 -23.4160 2.00000 40 -23.4120 2.00000 41 -23.3929 2.00000 42 -23.3846 2.00000 43 -23.3145 2.00000 44 -23.2613 2.00000 45 -23.2286 2.00000 46 -23.1829 2.00000 47 -23.1690 2.00000 48 -23.1614 2.00000 49 -23.1185 2.00000 50 -23.1154 2.00000 51 -23.0516 2.00000 52 -23.0430 2.00000 53 -23.0129 2.00000 54 -22.9956 2.00000 55 -22.7466 2.00000 56 -22.7434 2.00000 57 -22.7021 2.00000 58 -22.6639 2.00000 59 -22.6028 2.00000 60 -22.5814 2.00000 61 -22.5437 2.00000 62 -22.5323 2.00000 63 -22.5236 2.00000 64 -22.4882 2.00000 65 -22.4843 2.00000 66 -22.4709 2.00000 67 -22.4519 2.00000 68 -22.4452 2.00000 69 -22.4399 2.00000 70 -22.4202 2.00000 71 -22.4087 2.00000 72 -22.3889 2.00000 73 -22.3851 2.00000 74 -22.3847 2.00000 75 -22.3535 2.00000 76 -22.3343 2.00000 77 -22.3301 2.00000 78 -22.2914 2.00000 79 -22.2884 2.00000 80 -22.2693 2.00000 81 -22.2540 2.00000 82 -22.2464 2.00000 83 -22.2174 2.00000 84 -22.2168 2.00000 85 -22.2017 2.00000 86 -22.1764 2.00000 87 -22.0890 2.00000 88 -22.0727 2.00000 89 -21.9997 2.00000 90 -21.9984 2.00000 91 -21.8703 2.00000 92 -21.8331 2.00000 93 -21.8312 2.00000 94 -21.8293 2.00000 95 -21.6635 2.00000 96 -21.6587 2.00000 97 -21.6325 2.00000 98 -21.6049 2.00000 99 -21.5613 2.00000 100 -21.5481 2.00000 101 -21.5396 2.00000 102 -21.5328 2.00000 103 -21.4841 2.00000 104 -21.4453 2.00000 105 -21.1638 2.00000 106 -21.1544 2.00000 107 -21.0913 2.00000 108 -21.0701 2.00000 109 -20.9824 2.00000 110 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20.36441 0.047979 -0.060350 -0.074455 8.66721 18.93480 20.36441 -0.047979 0.060350 -0.074455 7.30426 9.26763 16.73712 0.032634 0.040793 -0.000401 4.40669 10.49927 16.73712 -0.032634 -0.040793 -0.000401 4.29497 10.30029 12.29910 0.079946 0.000975 0.070044 7.41598 9.46660 12.29910 -0.079946 -0.000975 0.070044 5.17218 15.98121 9.45985 -0.003228 0.043496 -0.092782 6.53877 3.78569 9.45985 0.003228 -0.043496 -0.092782 6.65605 3.68525 19.81650 0.025404 -0.058226 -0.024332 5.05490 16.08165 19.81650 -0.025404 0.058226 -0.024332 4.18206 6.04863 17.54528 0.006285 0.004493 -0.001378 7.52889 13.71826 17.54528 -0.006285 -0.004493 -0.001378 7.84268 13.73110 11.57866 -0.015500 -0.004637 0.000777 3.86828 6.03580 11.57866 0.015500 0.004637 0.000777 8.50209 6.82880 6.70388 -0.001717 -0.028998 -0.013405 3.20886 12.93810 6.70388 0.001717 0.028998 -0.013405 9.79336 16.73255 14.27229 0.009217 0.007315 -0.021242 1.91759 3.03435 14.27229 -0.009217 -0.007315 -0.021242 3.95954 18.05788 6.24347 0.022480 0.021779 0.014378 7.75141 1.70901 6.24347 -0.022480 -0.021779 0.014378 3.21029 8.15401 14.52414 -0.037888 0.007119 -0.040508 8.50066 11.61289 14.52414 0.037888 -0.007119 -0.040508 4.60216 19.47026 6.51838 -0.000932 -0.015800 -0.024849 7.10879 0.29664 6.51838 0.000932 0.015800 -0.024849 3.59399 9.47491 15.26571 -0.021649 -0.018826 -0.002284 8.11697 10.29198 15.26571 0.021649 0.018826 -0.002284 7.93015 8.34474 6.33792 0.008984 0.048183 0.009690 3.78080 11.42216 6.33792 -0.008984 -0.048183 0.009690 9.16853 18.21231 14.43765 0.026409 0.033631 0.013099 2.54242 1.55459 14.43765 -0.026409 -0.033631 0.013099 8.33469 9.74477 6.91266 -0.029114 -0.027205 -0.033413 3.37626 10.02213 6.91266 0.029114 0.027205 -0.033413 9.38790 19.48325 15.36059 0.040711 0.003837 0.007620 2.32305 0.28365 15.36059 -0.040711 -0.003837 0.007620 8.71859 14.65900 8.89212 -0.000475 0.002195 0.004971 2.99236 5.10790 8.89212 0.000475 -0.002195 0.004971 3.30358 4.96412 20.27288 -0.005711 -0.007268 -0.001418 8.40737 14.80278 20.27288 0.005711 0.007268 -0.001418 7.73735 4.75965 16.90281 -0.003354 -0.015113 -0.017745 3.97360 15.00724 16.90281 0.003354 0.015113 -0.017745 4.34412 14.81348 11.99228 -0.045306 0.002968 0.008118 7.36684 4.95342 11.99228 0.045306 -0.002968 0.008118 8.03475 16.02465 8.51162 -0.003146 -0.013498 0.031340 3.67621 3.74224 8.51162 0.003146 0.013498 0.031340 4.43450 3.94051 20.74552 -0.002172 0.021915 -0.046343 7.27646 15.82638 20.74552 0.002172 -0.021915 -0.046343 6.84139 6.01082 16.51724 0.009016 -0.019157 0.019805 4.86956 13.75607 16.51724 -0.009016 0.019157 0.019805 5.10920 13.53719 12.54289 0.026430 -0.047444 0.063870 6.60175 6.22971 12.54289 -0.026430 0.047444 0.063870 3.40788 18.24557 12.48957 0.015262 -0.008146 -0.012981 8.30308 1.52132 12.48957 -0.015262 0.008146 -0.012981 8.93119 0.99315 16.99753 0.074505 -0.025425 0.079067 2.77976 18.77374 16.99753 -0.074505 0.025425 0.079067 2.32119 8.22299 20.38266 -0.070145 -0.045494 -0.023317 9.38976 11.54390 20.38266 0.070145 0.045494 -0.023317 10.08290 10.67925 9.00927 0.044910 0.022332 -0.005271 1.62806 9.08764 9.00927 -0.044910 -0.022332 -0.005271 4.07786 19.53762 13.16205 0.008632 0.029774 -0.000809 7.63310 0.22928 13.16205 -0.008632 -0.029774 -0.000809 7.54911 1.45827 16.49281 0.097002 0.006768 0.000893 4.16184 18.30863 16.49281 -0.097002 -0.006768 0.000893 3.59733 8.98266 20.80217 0.050353 0.026623 0.026205 8.11362 10.78424 20.80217 -0.050353 -0.026623 0.026205 8.96492 11.42840 8.30746 -0.025553 0.014719 -0.010245 2.74603 8.33850 8.30746 0.025553 -0.014719 -0.010245 7.45818 18.89108 9.11630 -0.038375 -0.009354 0.019957 4.25277 0.87582 9.11630 0.038375 0.009354 0.019957 3.68216 1.56129 20.29413 -0.003319 0.027411 0.016691 8.02879 18.20561 20.29413 0.003319 -0.027411 0.016691 6.43574 8.94968 17.08835 -0.031398 0.007971 0.020435 5.27521 10.81721 17.08835 0.031398 -0.007971 0.020435 4.72802 11.07211 12.72133 0.009159 0.065309 -0.056602 6.98293 8.69479 12.72133 -0.009159 -0.065309 -0.056602 8.64993 18.49429 8.22183 -0.028605 -0.018776 -0.006526 3.06102 1.27260 8.22183 0.028605 0.018776 -0.006526 2.19666 1.18860 20.77507 -0.046248 0.056309 0.034943 9.51430 18.57829 20.77507 0.046248 -0.056309 0.034943 7.72810 8.47855 16.34573 0.029742 -0.018125 -0.044088 3.98285 11.28835 16.34573 -0.029742 0.018125 -0.044088 3.86729 9.82269 13.06526 -0.021975 -0.031442 -0.036475 7.84367 9.94421 13.06526 0.021975 0.031442 -0.036475 4.88751 16.03071 8.51589 0.012838 0.002985 0.091241 6.82344 3.73619 8.51589 -0.012838 -0.002985 0.091241 7.18988 4.09629 20.51397 0.032070 0.000055 0.004460 4.52108 15.67060 20.51397 -0.032070 -0.000055 0.004460 3.92089 6.06001 16.59962 0.004154 -0.034136 -0.020382 7.79007 13.70689 16.59962 -0.004154 0.034136 -0.020382 7.91214 13.82283 12.57044 -0.008829 0.006327 0.002078 3.79881 5.94406 12.57044 0.008829 -0.006327 0.002078 5.08573 16.89213 9.82667 0.009042 -0.022611 -0.021052 6.62523 2.87477 9.82667 -0.009042 0.022611 -0.021052 7.13228 2.81484 19.62249 -0.023986 0.052253 0.021228 4.57867 16.95205 19.62249 0.023986 -0.052253 0.021228 4.29774 6.99881 17.82659 -0.030224 0.001059 0.023180 7.41321 12.76809 17.82659 0.030224 -0.001059 0.023180 8.25155 12.85057 11.38196 0.006425 0.008226 0.002640 3.45941 6.91633 11.38196 -0.006425 -0.008226 0.002640 8.20880 5.91678 6.44711 -0.009872 0.043631 0.011797 3.50215 13.85012 6.44711 0.009872 -0.043631 0.011797 9.29585 15.91965 14.54106 -0.009994 -0.005543 0.002904 2.41510 3.84725 14.54106 0.009994 0.005543 0.002904 9.48560 6.79473 6.80565 0.009387 0.009434 0.014849 2.22535 12.97216 6.80565 -0.009387 -0.009434 0.014849 10.67181 16.67741 14.73906 0.010507 -0.007034 0.014342 1.03914 3.08949 14.73906 -0.010507 0.007034 0.014342 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000002 0.032365 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9348687305 eV energy without entropy= -1371.9348687305 energy(sigma->0) = -1371.93486873 d Force = 0.3946893E-02[ 0.326E-02, 0.463E-02] d Energy = 0.4579609E-02-0.633E-03 d Force =-0.3130385E+02[-0.313E+02,-0.313E+02] d Ewald =-0.3130384E+02-0.223E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4342625E-02 (-0.5017190E+00) number of electron 1119.9999983 magnetization augmentation part 70.0353961 magnetization free energy = -0.135004788572E+04 energy without entropy= -0.135004788572E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1041031E-01 (-0.1135327E-01) number of electron 1119.9999984 magnetization augmentation part 70.0345959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9213 0.9213 free energy = -0.135005829603E+04 energy without entropy= -0.135005829603E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.4506548E-03 (-0.2396034E-03) number of electron 1119.9999984 magnetization augmentation part 70.0352892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 1.0285 1.8240 free energy = -0.135005784537E+04 energy without entropy= -0.135005784537E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.8516028E-04 (-0.2205352E-03) number of electron 1119.9999984 magnetization augmentation part 70.0361100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3119 2.1023 0.9168 0.9168 free energy = -0.135005776021E+04 energy without entropy= -0.135005776021E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.9286989E-05 (-0.4023270E-04) number of electron 1119.9999984 magnetization augmentation part 70.0361100 magnetization free energy = -0.135005775092E+04 energy without entropy= -0.135005775092E+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 -39.4930 2 -39.4930 3 -38.0580 4 -38.0580 5 -39.2017 6 -39.2017 7 -37.6405 8 -37.6405 9 -37.9680 10 -37.9680 11 -37.1898 12 -37.1898 13 -36.9355 14 -36.9355 15 -38.5124 16 -38.5124 17 -41.8173 18 -43.7842 19 -43.3650 20 -41.9317 21 -42.3056 22 -42.3056 23 -41.1199 24 -41.1199 25 -42.1859 26 -42.1859 27 -41.1219 28 -41.1219 29 -40.9350 30 -40.9350 31 -42.6087 32 -42.6087 33 -98.1541 34 -98.1541 35 -97.3512 36 -97.3512 37 -96.4839 38 -96.4839 39 -98.9198 40 -98.9198 41 -98.3088 42 -98.3088 43 -96.2885 44 -96.2885 45 -96.8933 46 -96.8933 47 -98.1039 48 -98.1039 49 -97.1559 50 -97.1559 51 -96.3302 52 -96.3302 53 -96.5911 54 -96.5911 55 -95.9190 56 -95.9190 57 -95.8844 58 -95.8844 59 -95.6295 60 -95.6295 61 -94.3613 62 -94.3613 63 -97.2506 64 -97.2506 65 -77.8164 66 -77.8164 67 -76.0968 68 -76.0968 69 -76.4437 70 -76.4437 71 -77.8598 72 -77.8598 73 -77.8315 74 -77.8315 75 -76.8080 76 -76.8080 77 -76.3842 78 -76.3842 79 -78.3469 80 -78.3469 81 -77.6220 82 -77.6220 83 -76.8767 84 -76.8767 85 -76.1252 86 -76.1252 87 -78.4397 88 -78.4397 89 -77.6254 90 -77.6254 91 -77.0437 92 -77.0437 93 -75.6991 94 -75.6991 95 -78.6991 96 -78.6991 97 -78.1795 98 -78.1795 99 -75.6666 100 -75.6666 101 -76.6709 102 -76.6709 103 -77.6321 104 -77.6321 105 -77.8894 106 -77.8894 107 -76.1739 108 -76.1739 109 -76.4902 110 -76.4902 111 -77.8034 112 -77.8034 113 -77.7637 114 -77.7637 115 -76.9367 116 -76.9367 117 -76.1883 118 -76.1883 119 -78.4848 120 -78.4848 121 -77.6902 122 -77.6902 123 -75.7075 124 -75.7075 125 -76.2395 126 -76.2395 127 -77.4378 128 -77.4378 129 -79.6276 130 -79.6276 131 -78.3368 132 -78.3368 133 -79.3670 134 -79.3670 135 -77.6877 136 -77.6877 137 -78.7747 138 -78.7747 139 -77.0813 140 -77.0813 141 -77.5725 142 -77.5725 143 -77.8593 144 -77.8593 145 -77.3326 146 -77.3326 147 -77.8886 148 -77.8886 149 -76.1448 150 -76.1448 151 -78.9892 152 -78.9892 153 -78.5215 154 -78.5215 155 -76.9306 156 -76.9306 157 -77.8122 158 -77.8122 159 -77.8886 160 -77.8886 161 -78.5187 162 -78.5187 163 -77.3201 164 -77.3201 165 -77.1485 166 -77.1485 167 -78.0328 168 -78.0328 169 -78.8867 170 -78.8867 171 -77.6371 172 -77.6371 173 -42.6724 174 -42.6724 175 -41.6982 176 -41.6982 177 -43.2669 178 -43.2669 179 -41.5491 180 -41.5491 181 -42.2349 182 -42.2349 183 -40.6123 184 -40.6123 185 -42.9039 186 -42.9039 187 -41.1166 188 -41.1166 189 -42.3484 190 -42.3484 191 -39.5144 192 -39.5144 193 -40.7395 194 -40.7395 195 -40.9096 196 -40.9096 197 -41.9894 198 -41.9894 199 -41.1919 200 -41.1919 201 -41.3097 202 -41.3097 203 -41.1771 204 -41.1771 205 -40.7606 206 -40.7606 207 -41.1572 208 -41.1572 209 -39.4001 210 -39.4001 211 -42.5892 212 -42.5892 213 -40.7011 214 -40.7011 215 -41.4849 216 -41.4849 217 -39.5724 218 -39.5724 219 -42.3908 220 -42.3908 221 -42.2293 222 -42.2293 223 -40.9777 224 -40.9777 225 -41.1733 226 -41.1733 227 -41.5301 228 -41.5301 229 -41.9371 230 -41.9371 231 -39.8425 232 -39.8425 233 -41.5096 234 -41.5096 235 -41.0492 236 -41.0492 237 -42.0844 238 -42.0844 239 -41.4570 240 -41.4570 241 -40.8810 242 -40.8810 243 -41.3033 244 -41.3033 245 -41.8639 246 -41.8639 247 -40.0454 248 -40.0454 249 -40.2741 250 -40.2741 251 -41.4053 252 -41.4053 253 -42.3802 254 -42.3802 255 -41.2115 256 -41.2115 257 -42.4010 258 -42.4010 259 -40.9086 260 -40.9086 E-fermi : -1.6129 XC(G=0): -5.0623 alpha+bet : -4.2727 Fermi energy: -1.6128821858 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2121 2.00000 2 -32.2121 2.00000 3 -31.9372 2.00000 4 -31.9372 2.00000 5 -31.2409 2.00000 6 -31.2409 2.00000 7 -30.7741 2.00000 8 -30.7741 2.00000 9 -30.7027 2.00000 10 -30.7026 2.00000 11 -30.3737 2.00000 12 -30.3737 2.00000 13 -29.9147 2.00000 14 -29.9147 2.00000 15 -29.6683 2.00000 16 -29.6683 2.00000 17 -27.3823 2.00000 18 -27.3385 2.00000 19 -26.7352 2.00000 20 -26.6898 2.00000 21 -26.5916 2.00000 22 -26.5365 2.00000 23 -26.5344 2.00000 24 -26.4638 2.00000 25 -25.7996 2.00000 26 -25.7320 2.00000 27 -25.3133 2.00000 28 -25.2419 2.00000 29 -24.8744 2.00000 30 -24.8158 2.00000 31 -24.6605 2.00000 32 -24.6172 2.00000 33 -24.1944 2.00000 34 -24.1698 2.00000 35 -24.0469 2.00000 36 -24.0151 2.00000 37 -23.7360 2.00000 38 -23.6180 2.00000 39 -23.4145 2.00000 40 -23.4110 2.00000 41 -23.3889 2.00000 42 -23.3803 2.00000 43 -23.2938 2.00000 44 -23.2536 2.00000 45 -23.2198 2.00000 46 -23.1785 2.00000 47 -23.1660 2.00000 48 -23.1441 2.00000 49 -23.1183 2.00000 50 -23.1144 2.00000 51 -23.0513 2.00000 52 -23.0470 2.00000 53 -23.0151 2.00000 54 -22.9979 2.00000 55 -22.7399 2.00000 56 -22.7366 2.00000 57 -22.6977 2.00000 58 -22.6583 2.00000 59 -22.6026 2.00000 60 -22.5821 2.00000 61 -22.5470 2.00000 62 -22.5324 2.00000 63 -22.5263 2.00000 64 -22.4923 2.00000 65 -22.4840 2.00000 66 -22.4757 2.00000 67 -22.4496 2.00000 68 -22.4474 2.00000 69 -22.4410 2.00000 70 -22.4169 2.00000 71 -22.4063 2.00000 72 -22.3884 2.00000 73 -22.3878 2.00000 74 -22.3860 2.00000 75 -22.3544 2.00000 76 -22.3353 2.00000 77 -22.3278 2.00000 78 -22.2943 2.00000 79 -22.2905 2.00000 80 -22.2679 2.00000 81 -22.2480 2.00000 82 -22.2432 2.00000 83 -22.2138 2.00000 84 -22.2131 2.00000 85 -22.2020 2.00000 86 -22.1734 2.00000 87 -22.0859 2.00000 88 -22.0700 2.00000 89 -21.9936 2.00000 90 -21.9923 2.00000 91 -21.8641 2.00000 92 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3.66852 19.11948 16.75629 -0.018974 -0.047648 -0.022371 2.75137 9.11541 20.29762 -0.023914 -0.088724 0.075263 8.95959 10.65149 20.29762 0.023914 0.088724 0.075263 9.19288 10.52145 8.62746 0.002212 0.015542 0.008861 2.51807 9.24544 8.62746 -0.002212 -0.015542 0.008861 8.33831 19.20539 8.83116 -0.006536 -0.004333 0.025493 3.37264 0.56150 8.83116 0.006536 0.004333 0.025493 3.04340 0.83411 20.36425 0.058570 -0.043400 -0.082248 8.66755 18.93279 20.36425 -0.058570 0.043400 -0.082248 7.30365 9.26763 16.73735 0.029710 0.027517 -0.003196 4.40730 10.49927 16.73735 -0.029710 -0.027517 -0.003196 4.29093 10.30031 12.29891 0.089834 -0.005725 0.103157 7.42002 9.46659 12.29891 -0.089834 0.005725 0.103157 5.17398 15.98424 9.45822 0.015233 0.044183 -0.060316 6.53697 3.78265 9.45822 -0.015233 -0.044183 -0.060316 6.65689 3.68469 19.81764 0.023345 -0.060471 -0.030751 5.05406 16.08221 19.81764 -0.023345 0.060471 -0.030751 4.18364 6.04948 17.54585 0.014247 0.024556 0.005954 7.52732 13.71742 17.54585 -0.014247 -0.024556 0.005954 7.84244 13.73153 11.57801 0.004423 -0.027850 0.040587 3.86851 6.03537 11.57801 -0.004423 0.027850 0.040587 8.50334 6.82930 6.70741 0.008225 -0.056734 -0.014864 3.20761 12.93760 6.70741 -0.008225 0.056734 -0.014864 9.79150 16.73154 14.27328 0.024797 0.005158 -0.016793 1.91945 3.03536 14.27328 -0.024797 -0.005158 -0.016793 3.96004 18.05950 6.24287 0.033361 0.024807 0.019826 7.75091 1.70740 6.24287 -0.033361 -0.024807 0.019826 3.20535 8.15210 14.52823 -0.033552 -0.004786 -0.044646 8.50560 11.61479 14.52823 0.033552 0.004786 -0.044646 4.60157 19.47472 6.51572 0.012732 -0.023287 -0.020762 7.10938 0.29217 6.51572 -0.012732 0.023287 -0.020762 3.59178 9.47236 15.26793 -0.023604 -0.014962 -0.005483 8.11917 10.29453 15.26793 0.023604 0.014962 -0.005483 7.93144 8.34522 6.34207 0.011446 0.047080 0.008933 3.77951 11.42168 6.34207 -0.011446 -0.047080 0.008933 9.16742 18.21173 14.43795 0.032426 0.031278 0.015818 2.54353 1.55517 14.43795 -0.032426 -0.031278 0.015818 8.33422 9.74659 6.91623 -0.036117 -0.038402 -0.045056 3.37673 10.02031 6.91623 0.036117 0.038402 -0.045056 9.38855 19.48397 15.35943 0.042219 -0.000227 0.011600 2.32241 0.28293 15.35943 -0.042219 0.000227 0.011600 8.71864 14.65850 8.89184 0.002950 -0.000980 0.002092 2.99231 5.10839 8.89184 -0.002950 0.000980 0.002092 3.30532 4.96356 20.27318 0.001538 -0.017269 -0.004320 8.40563 14.80333 20.27318 -0.001538 0.017269 -0.004320 7.73841 4.76012 16.90143 -0.005549 -0.014446 -0.015458 3.97254 15.00678 16.90143 0.005549 0.014446 -0.015458 4.34563 14.81342 11.99151 -0.089511 0.052136 0.026599 7.36532 4.95348 11.99151 0.089511 -0.052136 0.026599 8.03504 16.02453 8.51144 -0.001178 -0.018898 0.035480 3.67591 3.74237 8.51144 0.001178 0.018898 0.035480 4.43719 3.94079 20.74496 0.013229 0.011030 -0.018567 7.27376 15.82611 20.74496 -0.013229 -0.011030 -0.018567 6.84167 6.01142 16.51824 0.009197 -0.016301 0.016104 4.86928 13.75548 16.51824 -0.009197 0.016301 0.016104 5.10901 13.53760 12.54241 0.021802 -0.028490 0.033068 6.60195 6.22930 12.54241 -0.021802 0.028490 0.033068 3.40954 18.24264 12.49136 0.020102 0.025958 -0.025952 8.30141 1.52426 12.49136 -0.020102 -0.025958 -0.025952 8.93821 0.98533 17.00485 0.071722 -0.033838 0.081804 2.77274 18.78157 17.00485 -0.071722 0.033838 0.081804 2.32164 8.22217 20.37889 -0.077542 -0.039825 -0.028271 9.38931 11.54472 20.37889 0.077542 0.039825 -0.028271 10.08600 10.67749 9.01462 0.023911 0.021754 -0.015022 1.62495 9.08941 9.01462 -0.023911 -0.021754 -0.015022 4.07198 19.53938 13.16291 0.013386 0.026495 -0.014063 7.63898 0.22752 13.16291 -0.013386 -0.026495 -0.014063 7.56454 1.46248 16.49414 0.088820 0.011260 -0.001510 4.14642 18.30442 16.49414 -0.088820 -0.011260 -0.001510 3.59545 8.98204 20.79920 0.065077 0.035421 0.034264 8.11550 10.78486 20.79920 -0.065077 -0.035421 0.034264 8.97370 11.43031 8.30674 -0.026546 0.008377 -0.004797 2.73725 8.33659 8.30674 0.026546 -0.008377 -0.004797 7.45487 18.89116 9.12012 0.005771 0.003628 0.003960 4.25608 0.87574 9.12012 -0.005771 -0.003628 0.003960 3.68162 1.56407 20.29193 -0.027341 0.009709 0.023228 8.02933 18.20282 20.29193 0.027341 -0.009709 0.023228 6.43509 8.94894 17.08811 -0.033105 0.015197 0.024831 5.27586 10.81795 17.08811 0.033105 -0.015197 0.024831 4.72020 11.07341 12.72302 0.011828 0.067469 -0.062451 6.99075 8.69348 12.72302 -0.011828 -0.067469 -0.062451 8.64289 18.49185 8.21907 -0.040367 0.004798 0.014845 3.06806 1.27504 8.21907 0.040367 -0.004798 0.014845 2.19589 1.18950 20.77519 -0.036493 0.061632 0.029654 9.51506 18.57740 20.77519 0.036493 -0.061632 0.029654 7.72574 8.47861 16.34352 0.032498 -0.009978 -0.043357 3.98522 11.28829 16.34352 -0.032498 0.009978 -0.043357 3.86586 9.82036 13.06553 -0.020063 -0.029400 -0.055928 7.84509 9.94654 13.06553 0.020063 0.029400 -0.055928 4.88523 16.03406 8.51617 0.008545 0.005065 0.068797 6.82572 3.73284 8.51617 -0.008545 -0.005065 0.068797 7.19578 4.09625 20.51091 0.033108 -0.002872 0.005176 4.51517 15.67065 20.51091 -0.033108 0.002872 0.005176 3.92319 6.06078 16.59999 0.003215 -0.038541 -0.021455 7.78776 13.70612 16.59999 -0.003215 0.038541 -0.021455 7.91076 13.82241 12.57083 -0.011990 0.007565 -0.033336 3.80019 5.94448 12.57083 0.011990 -0.007565 -0.033336 5.09023 16.89508 9.82662 0.007944 -0.029518 -0.029945 6.62072 2.87182 9.82662 -0.007944 0.029518 -0.029945 7.13185 2.81383 19.62123 -0.028068 0.061258 0.028389 4.57910 16.95307 19.62123 0.028068 -0.061258 0.028389 4.30102 7.00015 17.82599 -0.030821 -0.012944 0.024045 7.40993 12.76675 17.82599 0.030821 0.012944 0.024045 8.25057 12.84959 11.38254 -0.002222 0.032709 0.002213 3.46038 6.91731 11.38254 0.002222 -0.032709 0.002213 8.20963 5.91725 6.44982 -0.012114 0.055418 0.014060 3.50132 13.84964 6.44982 0.012114 -0.055418 0.014060 9.29591 15.91804 14.54311 -0.017820 -0.011255 0.003552 2.41504 3.84885 14.54311 0.017820 0.011255 0.003552 9.48735 6.79333 6.80740 -0.003047 0.018273 0.015152 2.22360 12.97357 6.80740 0.003047 -0.018273 0.015152 10.67134 16.67737 14.73816 -0.002359 -0.005612 0.008589 1.03961 3.08952 14.73816 0.002359 0.005612 0.008589 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000003 0.034324 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9399604640 eV energy without entropy= -1371.9399604640 energy(sigma->0) = -1371.93996046 d Force = 0.4436679E-02[ 0.235E-02, 0.652E-02] d Energy = 0.5091733E-02-0.655E-03 d Force =-0.6257345E+02[-0.626E+02,-0.626E+02] d Ewald =-0.6257344E+02-0.107E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4476870E-01 (-0.2002683E+01) number of electron 1119.9999983 magnetization augmentation part 70.0291651 magnetization free energy = -0.135001299152E+04 energy without entropy= -0.135001299152E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4176856E-01 (-0.4514247E-01) number of electron 1119.9999983 magnetization augmentation part 70.0286099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9194 0.9194 free energy = -0.135005476007E+04 energy without entropy= -0.135005476007E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1812786E-02 (-0.9193082E-03) number of electron 1119.9999983 magnetization augmentation part 70.0287231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4361 1.0311 1.8410 free energy = -0.135005294729E+04 energy without entropy= -0.135005294729E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3971105E-03 (-0.8410925E-03) number of electron 1119.9999983 magnetization augmentation part 70.0298098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 2.1043 0.9214 0.9214 free energy = -0.135005255018E+04 energy without entropy= -0.135005255018E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3312134E-04 (-0.1566097E-03) number of electron 1119.9999983 magnetization augmentation part 70.0288985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3245 2.4190 1.0243 1.0243 0.8305 free energy = -0.135005251706E+04 energy without entropy= -0.135005251706E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.1991856E-04 (-0.4586028E-04) number of electron 1119.9999983 magnetization augmentation part 70.0288985 magnetization free energy = -0.135005253697E+04 energy without entropy= -0.135005253697E+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 -39.4879 2 -39.4879 3 -38.0540 4 -38.0540 5 -39.1881 6 -39.1881 7 -37.6432 8 -37.6432 9 -37.9661 10 -37.9661 11 -37.1905 12 -37.1905 13 -36.9360 14 -36.9360 15 -38.5083 16 -38.5083 17 -41.8276 18 -43.7826 19 -43.3376 20 -41.9371 21 -42.2979 22 -42.2979 23 -41.1059 24 -41.1059 25 -42.1874 26 -42.1874 27 -41.1250 28 -41.1250 29 -40.9478 30 -40.9478 31 -42.6076 32 -42.6076 33 -98.1593 34 -98.1593 35 -97.3458 36 -97.3458 37 -96.4941 38 -96.4941 39 -98.9178 40 -98.9178 41 -98.3045 42 -98.3045 43 -96.3027 44 -96.3027 45 -96.9003 46 -96.9003 47 -98.1042 48 -98.1042 49 -97.1502 50 -97.1502 51 -96.3338 52 -96.3338 53 -96.5944 54 -96.5944 55 -95.9240 56 -95.9240 57 -95.8744 58 -95.8744 59 -95.6315 60 -95.6315 61 -94.3693 62 -94.3693 63 -97.2557 64 -97.2557 65 -77.8172 66 -77.8172 67 -76.1084 68 -76.1084 69 -76.4413 70 -76.4413 71 -77.8687 72 -77.8687 73 -77.8361 74 -77.8361 75 -76.7988 76 -76.7988 77 -76.4000 78 -76.4000 79 -78.3393 80 -78.3393 81 -77.6244 82 -77.6244 83 -76.8690 84 -76.8690 85 -76.1503 86 -76.1503 87 -78.4564 88 -78.4564 89 -77.6322 90 -77.6322 91 -77.0480 92 -77.0480 93 -75.7421 94 -75.7421 95 -78.6987 96 -78.6987 97 -78.1648 98 -78.1648 99 -75.6874 100 -75.6874 101 -76.6812 102 -76.6812 103 -77.6370 104 -77.6370 105 -77.8816 106 -77.8816 107 -76.1889 108 -76.1889 109 -76.4937 110 -76.4937 111 -77.8016 112 -77.8016 113 -77.7678 114 -77.7678 115 -76.9233 116 -76.9233 117 -76.1532 118 -76.1532 119 -78.4663 120 -78.4663 121 -77.6958 122 -77.6958 123 -75.7128 124 -75.7128 125 -76.2578 126 -76.2578 127 -77.4301 128 -77.4301 129 -79.6205 130 -79.6205 131 -78.3404 132 -78.3404 133 -79.3597 134 -79.3597 135 -77.6917 136 -77.6917 137 -78.7734 138 -78.7734 139 -77.0815 140 -77.0815 141 -77.5642 142 -77.5642 143 -77.8633 144 -77.8633 145 -77.3194 146 -77.3194 147 -77.8715 148 -77.8715 149 -76.1794 150 -76.1794 151 -78.9688 152 -78.9688 153 -78.4942 154 -78.4942 155 -76.9266 156 -76.9266 157 -77.8127 158 -77.8127 159 -77.8901 160 -77.8901 161 -78.5066 162 -78.5066 163 -77.3055 164 -77.3055 165 -77.1377 166 -77.1377 167 -78.0263 168 -78.0263 169 -78.8826 170 -78.8826 171 -77.6354 172 -77.6354 173 -42.6734 174 -42.6734 175 -41.7059 176 -41.7059 177 -43.2667 178 -43.2667 179 -41.5538 180 -41.5538 181 -42.2295 182 -42.2295 183 -40.6171 184 -40.6171 185 -42.8892 186 -42.8892 187 -41.1234 188 -41.1234 189 -42.3476 190 -42.3476 191 -39.5140 192 -39.5140 193 -40.7267 194 -40.7267 195 -40.9564 196 -40.9564 197 -41.9906 198 -41.9906 199 -41.2037 200 -41.2037 201 -41.3120 202 -41.3120 203 -41.1576 204 -41.1576 205 -40.7267 206 -40.7267 207 -41.1261 208 -41.1261 209 -39.4229 210 -39.4229 211 -42.5565 212 -42.5565 213 -40.6860 214 -40.6860 215 -41.4656 216 -41.4656 217 -39.6181 218 -39.6181 219 -42.3631 220 -42.3631 221 -42.1759 222 -42.1759 223 -40.9602 224 -40.9602 225 -41.1682 226 -41.1682 227 -41.5235 228 -41.5235 229 -41.8920 230 -41.8920 231 -39.8428 232 -39.8428 233 -41.5052 234 -41.5052 235 -41.0473 236 -41.0473 237 -42.0876 238 -42.0876 239 -41.4426 240 -41.4426 241 -40.8722 242 -40.8722 243 -41.2842 244 -41.2842 245 -41.8479 246 -41.8479 247 -40.0301 248 -40.0301 249 -40.2610 250 -40.2610 251 -41.3825 252 -41.3825 253 -42.3677 254 -42.3677 255 -41.2117 256 -41.2117 257 -42.3872 258 -42.3872 259 -40.9040 260 -40.9040 E-fermi : -1.6097 XC(G=0): -5.0618 alpha+bet : -4.2727 Fermi energy: -1.6097183477 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2070 2.00000 2 -32.2070 2.00000 3 -31.9245 2.00000 4 -31.9245 2.00000 5 -31.2370 2.00000 6 -31.2370 2.00000 7 -30.7702 2.00000 8 -30.7702 2.00000 9 -30.7007 2.00000 10 -30.7007 2.00000 11 -30.3765 2.00000 12 -30.3765 2.00000 13 -29.9153 2.00000 14 -29.9153 2.00000 15 -29.6691 2.00000 16 -29.6691 2.00000 17 -27.3783 2.00000 18 -27.3341 2.00000 19 -26.7374 2.00000 20 -26.6922 2.00000 21 -26.5874 2.00000 22 -26.5345 2.00000 23 -26.5298 2.00000 24 -26.4612 2.00000 25 -25.7904 2.00000 26 -25.7229 2.00000 27 -25.3228 2.00000 28 -25.2520 2.00000 29 -24.9036 2.00000 30 -24.8435 2.00000 31 -24.6589 2.00000 32 -24.6155 2.00000 33 -24.1872 2.00000 34 -24.1626 2.00000 35 -24.0361 2.00000 36 -24.0045 2.00000 37 -23.7123 2.00000 38 -23.5902 2.00000 39 -23.4118 2.00000 40 -23.4089 2.00000 41 -23.3807 2.00000 42 -23.3714 2.00000 43 -23.2517 2.00000 44 -23.2397 2.00000 45 -23.2032 2.00000 46 -23.1777 2.00000 47 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0.102712 8.96062 10.65172 20.28888 0.043502 0.139503 0.102712 9.19981 10.52360 8.63078 0.030495 0.031307 0.014274 2.51114 9.24330 8.63078 -0.030495 -0.031307 0.014274 8.33288 19.20241 8.83084 -0.054546 -0.085098 0.031407 3.37808 0.56448 8.83084 0.054546 0.085098 0.031407 3.04273 0.83812 20.36393 0.090420 -0.016221 -0.094316 8.66822 18.92877 20.36393 -0.090420 0.016221 -0.094316 7.30243 9.26762 16.73782 0.028512 0.001913 -0.011864 4.40852 10.49928 16.73782 -0.028512 -0.001913 -0.011864 4.28284 10.30034 12.29854 0.087846 -0.011601 0.181131 7.42811 9.46655 12.29854 -0.087846 0.011601 0.181131 5.17758 15.99031 9.45496 0.047205 0.034866 0.018956 6.53337 3.77659 9.45496 -0.047205 -0.034866 0.018956 6.65855 3.68357 19.81994 0.011796 -0.061209 -0.045653 5.05240 16.08332 19.81994 -0.011796 0.061209 -0.045653 4.18679 6.05116 17.54698 0.013897 0.042089 0.002485 7.52416 13.71573 17.54698 -0.013897 -0.042089 0.002485 7.84198 13.73238 11.57671 0.040334 -0.070932 0.122313 3.86897 6.03451 11.57671 -0.040334 0.070932 0.122313 8.50584 6.83030 6.71448 0.034864 -0.096749 -0.024229 3.20511 12.93660 6.71448 -0.034864 0.096749 -0.024229 9.78779 16.72951 14.27526 0.070850 0.013185 -0.005332 1.92316 3.03738 14.27526 -0.070850 -0.013185 -0.005332 3.96105 18.06274 6.24166 0.054483 0.031291 0.029956 7.74990 1.70416 6.24166 -0.054483 -0.031291 0.029956 3.19548 8.14829 14.53640 -0.025740 -0.027038 -0.053160 8.51547 11.61861 14.53640 0.025740 0.027038 -0.053160 4.60041 19.48366 6.51039 0.038160 -0.038764 -0.014181 7.11054 0.28324 6.51039 -0.038160 0.038764 -0.014181 3.58737 9.46727 15.27237 -0.027861 -0.007045 -0.012976 8.12358 10.29963 15.27237 0.027861 0.007045 -0.012976 7.93402 8.34618 6.35038 0.016728 0.043384 0.006780 3.77693 11.42072 6.35038 -0.016728 -0.043384 0.006780 9.16520 18.21055 14.43854 0.044424 0.026891 0.021243 2.54575 1.55634 14.43854 -0.044424 -0.026891 0.021243 8.33329 9.75024 6.92338 -0.049273 -0.059584 -0.068170 3.37766 10.01666 6.92338 0.049273 0.059584 -0.068170 9.38983 19.48540 15.35713 0.046090 -0.007557 0.020161 2.32112 0.28150 15.35713 -0.046090 0.007557 0.020161 8.71874 14.65751 8.89128 0.009543 -0.007141 -0.003769 2.99222 5.10939 8.89128 -0.009543 0.007141 -0.003769 3.30880 4.96245 20.27377 0.016563 -0.037648 -0.010499 8.40215 14.80445 20.27377 -0.016563 0.037648 -0.010499 7.74052 4.76106 16.89869 -0.010830 -0.012615 -0.010402 3.97043 15.00584 16.89869 0.010830 0.012615 -0.010402 4.34866 14.81330 11.98997 -0.179881 0.152862 0.064373 7.36229 4.95359 11.98997 0.179881 -0.152862 0.064373 8.03563 16.02427 8.51109 0.002597 -0.029595 0.044002 3.67533 3.74262 8.51109 -0.002597 0.029595 0.044002 4.44259 3.94134 20.74384 0.044435 -0.009786 0.036226 7.26836 15.82555 20.74384 -0.044435 0.009786 0.036226 6.84224 6.01261 16.52024 0.009286 -0.011212 0.008897 4.86871 13.75429 16.52024 -0.009286 0.011212 0.008897 5.10862 13.53842 12.54145 0.012429 0.010352 -0.029396 6.60233 6.22848 12.54145 -0.012429 -0.010352 -0.029396 3.41288 18.23676 12.49494 0.029505 0.095432 -0.052164 8.29807 1.53013 12.49494 -0.029505 -0.095432 -0.052164 8.95224 0.96968 17.01948 0.052658 -0.051307 0.083711 2.75871 18.79722 17.01948 -0.052658 0.051307 0.083711 2.32253 8.22053 20.37134 -0.092641 -0.029337 -0.037124 9.38842 11.54636 20.37134 0.092641 0.029337 -0.037124 10.09220 10.67397 9.02531 -0.020160 0.021212 -0.036933 1.61875 9.09293 9.02531 0.020160 -0.021212 -0.036933 4.06021 19.54290 13.16464 0.020828 0.018107 -0.044448 7.65074 0.22400 13.16464 -0.020828 -0.018107 -0.044448 7.59539 1.47089 16.49678 0.077896 0.009369 -0.003583 4.11557 18.29601 16.49678 -0.077896 -0.009369 -0.003583 3.59169 8.98079 20.79327 0.092546 0.052470 0.050088 8.11926 10.78611 20.79327 -0.092546 -0.052470 0.050088 8.99127 11.43413 8.30531 -0.029670 -0.007193 0.005978 2.71969 8.33277 8.30531 0.029670 0.007193 0.005978 7.44826 18.89133 9.12775 0.094784 0.029233 -0.028867 4.26269 0.87557 9.12775 -0.094784 -0.029233 -0.028867 3.68054 1.56965 20.28753 -0.073872 -0.024436 0.036047 8.03041 18.19725 20.28753 0.073872 0.024436 0.036047 6.43379 8.94747 17.08765 -0.036399 0.029710 0.034015 5.27716 10.81943 17.08765 0.036399 -0.029710 0.034015 4.70456 11.07603 12.72640 0.017108 0.070114 -0.073748 7.00639 8.69087 12.72640 -0.017108 -0.070114 -0.073748 8.62881 18.48698 8.21357 -0.062363 0.054383 0.059340 3.08214 1.27992 8.21357 0.062363 -0.054383 0.059340 2.19435 1.19129 20.77543 -0.019039 0.072705 0.020368 9.51660 18.57560 20.77543 0.019039 -0.072705 0.020368 7.72100 8.47872 16.33912 0.037969 0.006996 -0.041681 3.98995 11.28817 16.33912 -0.037969 -0.006996 -0.041681 3.86302 9.81570 13.06608 -0.016105 -0.024496 -0.094674 7.84794 9.95120 13.06608 0.016105 0.024496 -0.094674 4.88068 16.04076 8.51672 -0.000972 0.009404 0.025311 6.83028 3.72613 8.51672 0.000972 -0.009404 0.025311 7.20759 4.09615 20.50477 0.030582 -0.011182 0.001369 4.50336 15.67075 20.50477 -0.030582 0.011182 0.001369 3.92779 6.06231 16.60074 0.001129 -0.047028 -0.023868 7.78316 13.70459 16.60074 -0.001129 0.047028 -0.023868 7.90801 13.82158 12.57160 -0.018045 0.010537 -0.104011 3.80294 5.94532 12.57160 0.018045 -0.010537 -0.104011 5.09924 16.90098 9.82650 0.004724 -0.044368 -0.048702 6.61172 2.86591 9.82650 -0.004724 0.044368 -0.048702 7.13099 2.81179 19.61869 -0.035716 0.078951 0.041886 4.57996 16.95511 19.61869 0.035716 -0.078951 0.041886 4.30758 7.00284 17.82479 -0.032228 -0.041422 0.025610 7.40337 12.76406 17.82479 0.032228 0.041422 0.025610 8.24861 12.84762 11.38370 -0.019072 0.082052 0.000774 3.46234 6.91927 11.38370 0.019072 -0.082052 0.000774 8.21128 5.91820 6.45525 -0.016454 0.080735 0.018186 3.49967 13.84869 6.45525 0.016454 -0.080735 0.018186 9.29602 15.91483 14.54720 -0.032738 -0.022188 0.004593 2.41493 3.85207 14.54720 0.032738 0.022188 0.004593 9.49084 6.79052 6.81089 -0.028390 0.035337 0.015111 2.22011 12.97637 6.81089 0.028390 -0.035337 0.015111 10.67039 16.67731 14.73638 -0.028404 -0.002662 -0.003138 1.04056 3.08959 14.73638 0.028404 0.002662 -0.003138 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000003 0.096290 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9335681882 eV energy without entropy= -1371.9335681882 energy(sigma->0) = -1371.93356819 d Force =-0.6922573E-02[-0.186E-01, 0.471E-02] d Energy =-0.6392276E-02-0.530E-03 d Force =-0.1250107E+03[-0.125E+03,-0.125E+03] d Ewald =-0.1250105E+03-0.170E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1886102E-01 (-0.1272328E+01) number of electron 1119.9999984 magnetization augmentation part 70.0360475 magnetization free energy = -0.135003365604E+04 energy without entropy= -0.135003365604E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2630331E-01 (-0.2853089E-01) number of electron 1119.9999984 magnetization augmentation part 70.0389833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9034 0.9034 free energy = -0.135005995935E+04 energy without entropy= -0.135005995935E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1189437E-02 (-0.5951046E-03) number of electron 1119.9999984 magnetization augmentation part 70.0355971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 1.0397 1.7942 free energy = -0.135005876991E+04 energy without entropy= -0.135005876991E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2618661E-03 (-0.5405009E-03) number of electron 1119.9999984 magnetization augmentation part 70.0332968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3087 2.0910 0.9176 0.9176 free energy = -0.135005850805E+04 energy without entropy= -0.135005850805E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1405391E-04 (-0.9913023E-04) number of electron 1119.9999984 magnetization augmentation part 70.0332968 magnetization free energy = -0.135005849399E+04 energy without entropy= -0.135005849399E+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 -39.4893 2 -39.4893 3 -38.0559 4 -38.0559 5 -39.1948 6 -39.1948 7 -37.6414 8 -37.6414 9 -37.9666 10 -37.9666 11 -37.1911 12 -37.1911 13 -36.9383 14 -36.9383 15 -38.5093 16 -38.5093 17 -41.8203 18 -43.7821 19 -43.3534 20 -41.9337 21 -42.3024 22 -42.3024 23 -41.1153 24 -41.1153 25 -42.1840 26 -42.1840 27 -41.1239 28 -41.1239 29 -40.9430 30 -40.9430 31 -42.6076 32 -42.6076 33 -98.1532 34 -98.1532 35 -97.3489 36 -97.3489 37 -96.4925 38 -96.4925 39 -98.9180 40 -98.9180 41 -98.3052 42 -98.3052 43 -96.2918 44 -96.2918 45 -96.8976 46 -96.8976 47 -98.1033 48 -98.1033 49 -97.1514 50 -97.1514 51 -96.3312 52 -96.3312 53 -96.5881 54 -96.5881 55 -95.9190 56 -95.9190 57 -95.8822 58 -95.8822 59 -95.6290 60 -95.6290 61 -94.3674 62 -94.3674 63 -97.2485 64 -97.2485 65 -77.8118 66 -77.8118 67 -76.1043 68 -76.1043 69 -76.4449 70 -76.4449 71 -77.8634 72 -77.8634 73 -77.8330 74 -77.8330 75 -76.8040 76 -76.8040 77 -76.3943 78 -76.3943 79 -78.3442 80 -78.3442 81 -77.6218 82 -77.6218 83 -76.8721 84 -76.8721 85 -76.1384 86 -76.1384 87 -78.4419 88 -78.4419 89 -77.6257 90 -77.6257 91 -77.0445 92 -77.0445 93 -75.7110 94 -75.7110 95 -78.6969 96 -78.6969 97 -78.1725 98 -78.1725 99 -75.6697 100 -75.6697 101 -76.6783 102 -76.6783 103 -77.6322 104 -77.6322 105 -77.8860 106 -77.8860 107 -76.1810 108 -76.1810 109 -76.4922 110 -76.4922 111 -77.8022 112 -77.8022 113 -77.7616 114 -77.7616 115 -76.9353 116 -76.9353 117 -76.1831 118 -76.1831 119 -78.4797 120 -78.4797 121 -77.6888 122 -77.6888 123 -75.7110 124 -75.7110 125 -76.2459 126 -76.2459 127 -77.4358 128 -77.4358 129 -79.6221 130 -79.6221 131 -78.3377 132 -78.3377 133 -79.3613 134 -79.3613 135 -77.6868 136 -77.6868 137 -78.7726 138 -78.7726 139 -77.0828 140 -77.0828 141 -77.5706 142 -77.5706 143 -77.8607 144 -77.8607 145 -77.3277 146 -77.3277 147 -77.8858 148 -77.8858 149 -76.1595 150 -76.1595 151 -78.9810 152 -78.9810 153 -78.5108 154 -78.5108 155 -76.9286 156 -76.9286 157 -77.8148 158 -77.8148 159 -77.8872 160 -77.8872 161 -78.5118 162 -78.5118 163 -77.3163 164 -77.3163 165 -77.1476 166 -77.1476 167 -78.0304 168 -78.0304 169 -78.8837 170 -78.8837 171 -77.6358 172 -77.6358 173 -42.6671 174 -42.6671 175 -41.7014 176 -41.7014 177 -43.2628 178 -43.2628 179 -41.5508 180 -41.5508 181 -42.2313 182 -42.2313 183 -40.6138 184 -40.6138 185 -42.8996 186 -42.8996 187 -41.1178 188 -41.1178 189 -42.3465 190 -42.3465 191 -39.5149 192 -39.5149 193 -40.7357 194 -40.7357 195 -40.9189 196 -40.9189 197 -41.9872 198 -41.9872 199 -41.1941 200 -41.1941 201 -41.3084 202 -41.3084 203 -41.1717 204 -41.1717 205 -40.7525 206 -40.7525 207 -41.1548 208 -41.1548 209 -39.4134 210 -39.4134 211 -42.5820 212 -42.5820 213 -40.6962 214 -40.6962 215 -41.4787 216 -41.4787 217 -39.5904 218 -39.5904 219 -42.3815 220 -42.3815 221 -42.2157 222 -42.2157 223 -40.9755 224 -40.9755 225 -41.1748 226 -41.1748 227 -41.5276 228 -41.5276 229 -41.9234 230 -41.9234 231 -39.8453 232 -39.8453 233 -41.5100 234 -41.5100 235 -41.0501 236 -41.0501 237 -42.0823 238 -42.0823 239 -41.4521 240 -41.4521 241 -40.8791 242 -40.8791 243 -41.2984 244 -41.2984 245 -41.8584 246 -41.8584 247 -40.0413 248 -40.0413 249 -40.2731 250 -40.2731 251 -41.3999 252 -41.3999 253 -42.3738 254 -42.3738 255 -41.2128 256 -41.2128 257 -42.3966 258 -42.3966 259 -40.9065 260 -40.9065 E-fermi : -1.6141 XC(G=0): -5.0711 alpha+bet : -4.2727 Fermi energy: -1.6140985616 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2084 2.00000 2 -32.2084 2.00000 3 -31.9304 2.00000 4 -31.9304 2.00000 5 -31.2379 2.00000 6 -31.2378 2.00000 7 -30.7720 2.00000 8 -30.7720 2.00000 9 -30.7013 2.00000 10 -30.7013 2.00000 11 -30.3746 2.00000 12 -30.3746 2.00000 13 -29.9159 2.00000 14 -29.9159 2.00000 15 -29.6711 2.00000 16 -29.6711 2.00000 17 -27.3799 2.00000 18 -27.3360 2.00000 19 -26.7323 2.00000 20 -26.6870 2.00000 21 -26.5896 2.00000 22 -26.5357 2.00000 23 -26.5323 2.00000 24 -26.4629 2.00000 25 -25.7965 2.00000 26 -25.7289 2.00000 27 -25.3180 2.00000 28 -25.2468 2.00000 29 -24.8859 2.00000 30 -24.8270 2.00000 31 -24.6624 2.00000 32 -24.6191 2.00000 33 -24.1885 2.00000 34 -24.1639 2.00000 35 -24.0418 2.00000 36 -24.0101 2.00000 37 -23.7284 2.00000 38 -23.6096 2.00000 39 -23.4119 2.00000 40 -23.4086 2.00000 41 -23.3847 2.00000 42 -23.3759 2.00000 43 -23.2811 2.00000 44 -23.2488 2.00000 45 -23.2143 2.00000 46 -23.1758 2.00000 47 -23.1623 2.00000 48 -23.1338 2.00000 49 -23.1143 2.00000 50 -23.1121 2.00000 51 -23.0487 2.00000 52 -23.0465 2.00000 53 -23.0165 2.00000 54 -22.9995 2.00000 55 -22.7363 2.00000 56 -22.7328 2.00000 57 -22.6954 2.00000 58 -22.6555 2.00000 59 -22.5990 2.00000 60 -22.5788 2.00000 61 -22.5453 2.00000 62 -22.5339 2.00000 63 -22.5246 2.00000 64 -22.4937 2.00000 65 -22.4836 2.00000 66 -22.4772 2.00000 67 -22.4487 2.00000 68 -22.4476 2.00000 69 -22.4413 2.00000 70 -22.4118 2.00000 71 -22.4018 2.00000 72 -22.3890 2.00000 73 -22.3875 2.00000 74 -22.3872 2.00000 75 -22.3538 2.00000 76 -22.3342 2.00000 77 -22.3261 2.00000 78 -22.2957 2.00000 79 -22.2896 2.00000 80 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9.45756 0.023572 0.042298 -0.042532 6.53624 3.78143 9.45756 -0.023572 -0.042298 -0.042532 6.65722 3.68447 19.81811 0.023028 -0.060285 -0.035872 5.05373 16.08243 19.81811 -0.023028 0.060285 -0.035872 4.18427 6.04982 17.54607 0.011618 0.030301 0.006828 7.52668 13.71708 17.54607 -0.011618 -0.030301 0.006828 7.84235 13.73170 11.57775 0.016522 -0.036824 0.059318 3.86860 6.03520 11.57775 -0.016522 0.036824 0.059318 8.50385 6.82950 6.70884 0.018318 -0.064735 -0.024602 3.20710 12.93740 6.70884 -0.018318 0.064735 -0.024602 9.79075 16.73113 14.27368 0.028732 0.004528 -0.014257 1.92020 3.03577 14.27368 -0.028732 -0.004528 -0.014257 3.96025 18.06016 6.24262 0.037578 0.026364 0.021733 7.75071 1.70674 6.24262 -0.037578 -0.026364 0.021733 3.20335 8.15133 14.52988 -0.031942 -0.009448 -0.046392 8.50760 11.61557 14.52988 0.031942 0.009448 -0.046392 4.60134 19.47653 6.51464 0.017535 -0.025829 -0.019927 7.10961 0.29037 6.51464 -0.017535 0.025829 -0.019927 3.59089 9.47133 15.26883 -0.024390 -0.013665 -0.006733 8.12006 10.29556 15.26883 0.024390 0.013665 -0.006733 7.93196 8.34541 6.34375 0.013050 0.044811 0.008601 3.77899 11.42148 6.34375 -0.013050 -0.044811 0.008601 9.16697 18.21149 14.43807 0.034895 0.030212 0.016649 2.54398 1.55541 14.43807 -0.034895 -0.030212 0.016649 8.33404 9.74733 6.91768 -0.038040 -0.042152 -0.048946 3.37692 10.01957 6.91768 0.038040 0.042152 -0.048946 9.38881 19.48426 15.35897 0.043052 -0.001591 0.013312 2.32215 0.28264 15.35897 -0.043052 0.001591 0.013312 8.71866 14.65830 8.89173 0.004190 -0.002092 0.000600 2.99229 5.10859 8.89173 -0.004190 0.002092 0.000600 3.30603 4.96334 20.27330 0.006795 -0.023432 -0.006592 8.40493 14.80356 20.27330 -0.006795 0.023432 -0.006592 7.73884 4.76031 16.90088 -0.007019 -0.013949 -0.014645 3.97212 15.00659 16.90088 0.007019 0.013949 -0.014645 4.34624 14.81340 11.99120 -0.106885 0.071576 0.033365 7.36471 4.95350 11.99120 0.106885 -0.071576 0.033365 8.03516 16.02448 8.51137 -0.000386 -0.020886 0.036634 3.67579 3.74242 8.51137 0.000386 0.020886 0.036634 4.43829 3.94090 20.74473 0.019409 0.007254 -0.009412 7.27267 15.82599 20.74473 -0.019409 -0.007254 -0.009412 6.84179 6.01166 16.51865 0.009258 -0.015541 0.014308 4.86916 13.75524 16.51865 -0.009258 0.015541 0.014308 5.10893 13.53777 12.54222 0.019788 -0.020077 0.019344 6.60202 6.22913 12.54222 -0.019788 0.020077 0.019344 3.41022 18.24145 12.49209 0.022197 0.039559 -0.031523 8.30073 1.52545 12.49209 -0.022197 -0.039559 -0.031523 8.94105 0.98216 17.00781 0.068544 -0.038321 0.081534 2.76990 18.78474 17.00781 -0.068544 0.038321 0.081534 2.32182 8.22184 20.37736 -0.080765 -0.038375 -0.030751 9.38913 11.54506 20.37736 0.080765 0.038375 -0.030751 10.08725 10.67678 9.01678 0.015600 0.021809 -0.019670 1.62370 9.09012 9.01678 -0.015600 -0.021809 -0.019670 4.06960 19.54009 13.16326 0.014995 0.025014 -0.019876 7.64136 0.22681 13.16326 -0.014995 -0.025014 -0.019876 7.57078 1.46418 16.49467 0.085573 0.014413 -0.002985 4.14017 18.30272 16.49467 -0.085573 -0.014413 -0.002985 3.59469 8.98178 20.79800 0.070891 0.038545 0.036691 8.11626 10.78511 20.79800 -0.070891 -0.038545 0.036691 8.97726 11.43108 8.30645 -0.027112 0.007622 -0.003775 2.73370 8.33582 8.30645 0.027112 -0.007622 -0.003775 7.45354 18.89119 9.12167 0.023146 0.008724 -0.003050 4.25742 0.87570 9.12167 -0.023146 -0.008724 -0.003050 3.68141 1.56520 20.29104 -0.035479 0.004403 0.025126 8.02955 18.20170 20.29104 0.035479 -0.004403 0.025126 6.43482 8.94865 17.08802 -0.032979 0.018368 0.025301 5.27613 10.81825 17.08802 0.032979 -0.018368 0.025301 4.71703 11.07394 12.72370 0.012761 0.069273 -0.064183 6.99392 8.69295 12.72370 -0.012761 -0.069273 -0.064183 8.64004 18.49087 8.21796 -0.044589 0.013877 0.022687 3.07091 1.27603 8.21796 0.044589 -0.013877 0.022687 2.19558 1.18986 20.77524 -0.033166 0.064807 0.028057 9.51537 18.57703 20.77524 0.033166 -0.064807 0.028057 7.72478 8.47863 16.34263 0.033472 -0.007169 -0.043822 3.98617 11.28827 16.34263 -0.033472 0.007169 -0.043822 3.86529 9.81942 13.06564 -0.019266 -0.028479 -0.064344 7.84567 9.94748 13.06564 0.019266 0.028479 -0.064344 4.88431 16.03542 8.51628 0.006007 0.006426 0.057989 6.82664 3.73148 8.51628 -0.006007 -0.006426 0.057989 7.19817 4.09623 20.50966 0.033981 -0.004258 0.004325 4.51278 15.67067 20.50966 -0.033981 0.004258 0.004325 3.92412 6.06109 16.60014 0.003109 -0.040281 -0.022717 7.78683 13.70581 16.60014 -0.003109 0.040281 -0.022717 7.91021 13.82225 12.57098 -0.013427 0.008013 -0.048307 3.80075 5.94465 12.57098 0.013427 -0.008013 -0.048307 5.09205 16.89628 9.82659 0.006928 -0.032285 -0.034786 6.61890 2.87062 9.82659 -0.006928 0.032285 -0.034786 7.13168 2.81342 19.62071 -0.030801 0.065670 0.030765 4.57928 16.95348 19.62071 0.030801 -0.065670 0.030765 4.30235 7.00069 17.82575 -0.031340 -0.020651 0.022979 7.40860 12.76620 17.82575 0.031340 0.020651 0.022979 8.25017 12.84919 11.38277 -0.005823 0.042591 0.001559 3.46078 6.91771 11.38277 0.005823 -0.042591 0.001559 8.20996 5.91745 6.45092 -0.012977 0.060185 0.015023 3.50099 13.84945 6.45092 0.012977 -0.060185 0.015023 9.29593 15.91739 14.54394 -0.020712 -0.013231 0.003737 2.41502 3.84951 14.54394 0.020712 0.013231 0.003737 9.48806 6.79276 6.80811 -0.009084 0.021642 0.015009 2.22290 12.97413 6.80811 0.009084 -0.021642 0.015009 10.67115 16.67736 14.73780 -0.006610 -0.005090 0.006546 1.03980 3.08954 14.73780 0.006610 0.005090 0.006546 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000003 0.101734 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9404968451 eV energy without entropy= -1371.9404968451 energy(sigma->0) = -1371.94049685 d Force = 0.7145877E-02[-0.507E-03, 0.148E-01] d Energy = 0.6928657E-02 0.217E-03 d Force = 0.9969168E+02[ 0.997E+02, 0.996E+02] d Ewald = 0.9969159E+02 0.929E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4179995E-02 (-0.1417427E+00) number of electron 1119.9999988 magnetization augmentation part 70.0314864 magnetization free energy = -0.135006268804E+04 energy without entropy= -0.135006268804E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2973671E-02 (-0.3365591E-02) number of electron 1119.9999988 magnetization augmentation part 70.0331186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0138 1.0138 free energy = -0.135006566172E+04 energy without entropy= -0.135006566172E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2083531E-03 (-0.8303673E-04) number of electron 1119.9999988 magnetization augmentation part 70.0321704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 1.0674 1.8606 free energy = -0.135006545336E+04 energy without entropy= -0.135006545336E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.5675531E-04 (-0.5002120E-04) number of electron 1119.9999988 magnetization augmentation part 70.0321704 magnetization free energy = -0.135006539661E+04 energy without entropy= -0.135006539661E+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 -39.4898 2 -39.4898 3 -38.0579 4 -38.0579 5 -39.1918 6 -39.1918 7 -37.6434 8 -37.6434 9 -37.9705 10 -37.9705 11 -37.1938 12 -37.1938 13 -36.9388 14 -36.9388 15 -38.5113 16 -38.5113 17 -41.8205 18 -43.7847 19 -43.3458 20 -41.9325 21 -42.3043 22 -42.3043 23 -41.1202 24 -41.1202 25 -42.1899 26 -42.1899 27 -41.1270 28 -41.1270 29 -40.9386 30 -40.9386 31 -42.6101 32 -42.6101 33 -98.1610 34 -98.1610 35 -97.3534 36 -97.3534 37 -96.4915 38 -96.4915 39 -98.9196 40 -98.9196 41 -98.3064 42 -98.3064 43 -96.2982 44 -96.2982 45 -96.9001 46 -96.9001 47 -98.1077 48 -98.1077 49 -97.1487 50 -97.1487 51 -96.3341 52 -96.3341 53 -96.5885 54 -96.5885 55 -95.9212 56 -95.9212 57 -95.8874 58 -95.8874 59 -95.6339 60 -95.6339 61 -94.3636 62 -94.3636 63 -97.2525 64 -97.2525 65 -77.8170 66 -77.8170 67 -76.1101 68 -76.1101 69 -76.4406 70 -76.4406 71 -77.8615 72 -77.8615 73 -77.8359 74 -77.8359 75 -76.8136 76 -76.8136 77 -76.3934 78 -76.3934 79 -78.3478 80 -78.3478 81 -77.6305 82 -77.6305 83 -76.8739 84 -76.8739 85 -76.1287 86 -76.1287 87 -78.4439 88 -78.4439 89 -77.6285 90 -77.6285 91 -77.0460 92 -77.0460 93 -75.6993 94 -75.6993 95 -78.6973 96 -78.6973 97 -78.1609 98 -78.1609 99 -75.6662 100 -75.6662 101 -76.6747 102 -76.6747 103 -77.6334 104 -77.6334 105 -77.8918 106 -77.8918 107 -76.1878 108 -76.1878 109 -76.4939 110 -76.4939 111 -77.8092 112 -77.8092 113 -77.7669 114 -77.7669 115 -76.9318 116 -76.9318 117 -76.1992 118 -76.1992 119 -78.4794 120 -78.4794 121 -77.6959 122 -77.6959 123 -75.7157 124 -75.7157 125 -76.2537 126 -76.2537 127 -77.4402 128 -77.4402 129 -79.6207 130 -79.6207 131 -78.3370 132 -78.3370 133 -79.3686 134 -79.3686 135 -77.6911 136 -77.6911 137 -78.7781 138 -78.7781 139 -77.0844 140 -77.0844 141 -77.5726 142 -77.5726 143 -77.8554 144 -77.8554 145 -77.3320 146 -77.3320 147 -77.8876 148 -77.8876 149 -76.1495 150 -76.1495 151 -78.9808 152 -78.9808 153 -78.5103 154 -78.5103 155 -76.9254 156 -76.9254 157 -77.8129 158 -77.8129 159 -77.8889 160 -77.8889 161 -78.5179 162 -78.5179 163 -77.3223 164 -77.3223 165 -77.1492 166 -77.1492 167 -78.0358 168 -78.0358 169 -78.8840 170 -78.8840 171 -77.6399 172 -77.6399 173 -42.6699 174 -42.6699 175 -41.7001 176 -41.7001 177 -43.2631 178 -43.2631 179 -41.5566 180 -41.5566 181 -42.2413 182 -42.2413 183 -40.6144 184 -40.6144 185 -42.9191 186 -42.9191 187 -41.1198 188 -41.1198 189 -42.3483 190 -42.3483 191 -39.5208 192 -39.5208 193 -40.7344 194 -40.7344 195 -40.9014 196 -40.9014 197 -42.0030 198 -42.0030 199 -41.1985 200 -41.1985 201 -41.3194 202 -41.3194 203 -41.1615 204 -41.1615 205 -40.7569 206 -40.7569 207 -41.1481 208 -41.1481 209 -39.4079 210 -39.4079 211 -42.5755 212 -42.5755 213 -40.7018 214 -40.7018 215 -41.4883 216 -41.4883 217 -39.5763 218 -39.5763 219 -42.3783 220 -42.3783 221 -42.2120 222 -42.2120 223 -40.9732 224 -40.9732 225 -41.1654 226 -41.1654 227 -41.5318 228 -41.5318 229 -41.9187 230 -41.9187 231 -39.8204 232 -39.8204 233 -41.5035 234 -41.5035 235 -41.0571 236 -41.0571 237 -42.0990 238 -42.0990 239 -41.4489 240 -41.4489 241 -40.8771 242 -40.8771 243 -41.3103 244 -41.3103 245 -41.8684 246 -41.8684 247 -40.0612 248 -40.0612 249 -40.2783 250 -40.2783 251 -41.4086 252 -41.4086 253 -42.3858 254 -42.3858 255 -41.2100 256 -41.2100 257 -42.3975 258 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6.91896 0.004713 -0.017920 -0.009889 3.37753 10.01909 6.91896 -0.004713 0.017920 -0.009889 9.38956 19.48460 15.35853 0.037639 -0.002124 0.008310 2.32139 0.28230 15.35853 -0.037639 0.002124 0.008310 8.71873 14.65803 8.89159 -0.000125 0.004812 0.000318 2.99223 5.10886 8.89159 0.000125 -0.004812 0.000318 3.30696 4.96282 20.27338 -0.001625 -0.015789 -0.001162 8.40399 14.80407 20.27338 0.001625 0.015789 -0.001162 7.73929 4.76040 16.90005 -0.012871 -0.008302 -0.010892 3.97166 15.00649 16.90005 0.012871 0.008302 -0.010892 4.34592 14.81409 11.99115 -0.079833 0.040919 0.017952 7.36503 4.95281 11.99115 0.079833 -0.040919 0.017952 8.03530 16.02420 8.51166 -0.000862 0.002179 0.010827 3.67565 3.74270 8.51166 0.000862 -0.002179 0.010827 4.43982 3.94111 20.74436 0.022890 0.003477 0.001991 7.27113 15.82578 20.74436 -0.022890 -0.003477 0.001991 6.84202 6.01180 16.51929 0.004362 0.001885 -0.005941 4.86893 13.75510 16.51929 -0.004362 -0.001885 -0.005941 5.10903 13.53777 12.54217 0.018456 -0.007444 -0.004862 6.60192 6.22913 12.54217 -0.018456 0.007444 -0.004862 3.41127 18.24039 12.49266 0.021519 0.039722 -0.030723 8.29968 1.52651 12.49266 -0.021519 -0.039722 -0.030723 8.94523 0.97789 17.01227 0.052267 -0.042027 0.076565 2.76573 18.78901 17.01227 -0.052267 0.042027 0.076565 2.32123 8.22105 20.37518 -0.077934 -0.044665 -0.024820 9.38973 11.54585 20.37518 0.077934 0.044665 -0.024820 10.08895 10.67612 9.01924 0.005642 0.022974 -0.024199 1.62200 9.09077 9.01924 -0.005642 -0.022974 -0.024199 4.06682 19.54122 13.16349 0.022719 0.024607 -0.013345 7.64413 0.22568 13.16349 -0.022719 -0.024607 -0.013345 7.57931 1.46641 16.49530 0.073026 0.035687 -0.010586 4.13164 18.30048 16.49530 -0.073026 -0.035687 -0.010586 3.59447 8.98186 20.79690 0.061706 0.032771 0.031912 8.11648 10.78503 20.79690 -0.061706 -0.032771 0.031912 8.98135 11.43211 8.30606 -0.026824 0.000514 -0.000311 2.72961 8.33479 8.30606 0.026824 -0.000514 -0.000311 7.45213 18.89132 9.12353 0.026646 0.009933 -0.004260 4.25882 0.87557 9.12353 -0.026646 -0.009933 -0.004260 3.68078 1.56663 20.29020 -0.029640 0.006652 0.023504 8.03017 18.20027 20.29020 0.029640 -0.006652 0.023504 6.43417 8.94846 17.08816 -0.010068 0.027947 0.018251 5.27678 10.81843 17.08816 0.010068 -0.027947 0.018251 4.71328 11.07529 12.72389 0.019196 0.078974 -0.048393 6.99768 8.69160 12.72389 -0.019196 -0.078974 -0.048393 8.63609 18.48980 8.21682 -0.042896 0.018599 0.025926 3.07486 1.27710 8.21682 0.042896 -0.018599 0.025926 2.19486 1.19096 20.77558 0.004958 0.042216 0.000898 9.51609 18.57593 20.77558 -0.004958 -0.042216 0.000898 7.72394 8.47859 16.34109 0.025213 0.012398 -0.034786 3.98701 11.28831 16.34109 -0.025213 -0.012398 -0.034786 3.86438 9.81797 13.06513 -0.022076 -0.029167 -0.044571 7.84657 9.94893 13.06513 0.022076 0.029167 -0.044571 4.88324 16.03715 8.51700 -0.007569 0.009097 0.010262 6.82771 3.72975 8.51700 0.007569 -0.009097 0.010262 7.20145 4.09616 20.50818 0.016579 -0.019175 -0.016554 4.50950 15.67074 20.50818 -0.016579 0.019175 -0.016554 3.92530 6.06106 16.60010 0.005938 -0.038700 -0.010136 7.78566 13.70584 16.60010 -0.005938 0.038700 -0.010136 7.90939 13.82212 12.57069 -0.011822 0.009377 -0.028560 3.80157 5.94478 12.57069 0.011822 -0.009377 -0.028560 5.09436 16.89742 9.82621 0.004540 -0.012709 -0.029233 6.61659 2.86948 9.82621 -0.004540 0.012709 -0.029233 7.13115 2.81357 19.62039 -0.013666 0.031386 0.023699 4.57980 16.95332 19.62039 0.013666 -0.031386 0.023699 4.30366 7.00115 17.82568 -0.032251 -0.007503 0.023856 7.40729 12.76574 17.82568 0.032251 0.007503 0.023856 8.24963 12.84913 11.38308 -0.000738 0.032507 0.000038 3.46133 6.91776 11.38308 0.000738 -0.032507 0.000038 8.21024 5.91829 6.45242 -0.021828 0.024624 0.003840 3.50071 13.84861 6.45242 0.021828 -0.024624 0.003840 9.29575 15.91646 14.54499 -0.015513 -0.002074 -0.001257 2.41520 3.85044 14.54499 0.015513 0.002074 -0.001257 9.48883 6.79228 6.80913 -0.006173 0.019963 0.014253 2.22212 12.97461 6.80913 0.006173 -0.019963 0.014253 10.67085 16.67729 14.73743 -0.006649 -0.004653 0.006698 1.04011 3.08961 14.73743 0.006649 0.004653 0.006698 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000003 0.097853 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9486603479 eV energy without entropy= -1371.9486603479 energy(sigma->0) = -1371.94866035 d Force = 0.7929764E-02[ 0.569E-02, 0.102E-01] d Energy = 0.8163503E-02-0.234E-03 d Force =-0.2967183E+02[-0.297E+02,-0.297E+02] d Ewald =-0.2967183E+02 0.257E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008164 1 .order -0.007930 -0.010166 -0.005693 (g-gl).g = 0.334E-01 g.g = 0.478E-01 gl.gl = 0.695E-01 g(Force) = 0.478E-01 g(Stress)= 0.000E+00 ortho = 0.157E-02 gamma = 0.48046 trial = 0.20941 opt step = 0.47593 (harmonic = 0.47593) maximal distance =0.01938402 next E = -1371.952050 (d E = -0.01155) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1401372E-02 (-0.2298342E+00) number of electron 1119.9999994 magnetization augmentation part 70.0282923 magnetization free energy = -0.135006405199E+04 energy without entropy= -0.135006405199E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4992330E-02 (-0.5645403E-02) number of electron 1119.9999994 magnetization augmentation part 70.0302824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0278 1.0278 free energy = -0.135006904432E+04 energy without entropy= -0.135006904432E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3032265E-03 (-0.1387945E-03) number of electron 1119.9999994 magnetization augmentation part 70.0290270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 1.0481 1.8839 free energy = -0.135006874109E+04 energy without entropy= -0.135006874109E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.5862158E-04 (-0.8844411E-04) number of electron 1119.9999994 magnetization augmentation part 70.0290270 magnetization free energy = -0.135006868247E+04 energy without entropy= -0.135006868247E+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 -39.4898 2 -39.4898 3 -38.0608 4 -38.0608 5 -39.1862 6 -39.1862 7 -37.6471 8 -37.6471 9 -37.9768 10 -37.9768 11 -37.1986 12 -37.1986 13 -36.9404 14 -36.9404 15 -38.5139 16 -38.5139 17 -41.8226 18 -43.7886 19 -43.3321 20 -41.9309 21 -42.3070 22 -42.3070 23 -41.1263 24 -41.1263 25 -42.1980 26 -42.1980 27 -41.1323 28 -41.1323 29 -40.9334 30 -40.9334 31 -42.6140 32 -42.6140 33 -98.1701 34 -98.1701 35 -97.3588 36 -97.3588 37 -96.4916 38 -96.4916 39 -98.9221 40 -98.9221 41 -98.3081 42 -98.3081 43 -96.3058 44 -96.3058 45 -96.9033 46 -96.9033 47 -98.1134 48 -98.1134 49 -97.1444 50 -97.1444 51 -96.3388 52 -96.3388 53 -96.5874 54 -96.5874 55 -95.9236 56 -95.9236 57 -95.8955 58 -95.8955 59 -95.6407 60 -95.6407 61 -94.3599 62 -94.3599 63 -97.2568 64 -97.2568 65 -77.8203 66 -77.8203 67 -76.1248 68 -76.1248 69 -76.4343 70 -76.4343 71 -77.8629 72 -77.8629 73 -77.8434 74 -77.8434 75 -76.8246 76 -76.8246 77 -76.3964 78 -76.3964 79 -78.3534 80 -78.3534 81 -77.6435 82 -77.6435 83 -76.8726 84 -76.8726 85 -76.1214 86 -76.1214 87 -78.4473 88 -78.4473 89 -77.6328 90 -77.6328 91 -77.0505 92 -77.0505 93 -75.6827 94 -75.6827 95 -78.6969 96 -78.6969 97 -78.1436 98 -78.1436 99 -75.6569 100 -75.6569 101 -76.6745 102 -76.6745 103 -77.6345 104 -77.6345 105 -77.9015 106 -77.9015 107 -76.2009 108 -76.2009 109 -76.4948 110 -76.4948 111 -77.8187 112 -77.8187 113 -77.7720 114 -77.7720 115 -76.9312 116 -76.9312 117 -76.2171 118 -76.2171 119 -78.4799 120 -78.4799 121 -77.7062 122 -77.7062 123 -75.7233 124 -75.7233 125 -76.2651 126 -76.2651 127 -77.4470 128 -77.4470 129 -79.6173 130 -79.6173 131 -78.3357 132 -78.3357 133 -79.3749 134 -79.3749 135 -77.6963 136 -77.6963 137 -78.7854 138 -78.7854 139 -77.0878 140 -77.0878 141 -77.5757 142 -77.5757 143 -77.8504 144 -77.8504 145 -77.3374 146 -77.3374 147 -77.8897 148 -77.8897 149 -76.1371 150 -76.1371 151 -78.9772 152 -78.9772 153 -78.5056 154 -78.5056 155 -76.9192 156 -76.9192 157 -77.8112 158 -77.8112 159 -77.8893 160 -77.8893 161 -78.5229 162 -78.5229 163 -77.3300 164 -77.3300 165 -77.1518 166 -77.1518 167 -78.0436 168 -78.0436 169 -78.8840 170 -78.8840 171 -77.6451 172 -77.6451 173 -42.6703 174 -42.6703 175 -41.6989 176 -41.6989 177 -43.2613 178 -43.2613 179 -41.5636 180 -41.5636 181 -42.2538 182 -42.2538 183 -40.6167 184 -40.6167 185 -42.9449 186 -42.9449 187 -41.1232 188 -41.1232 189 -42.3512 190 -42.3512 191 -39.5280 192 -39.5280 193 -40.7332 194 -40.7332 195 -40.8806 196 -40.8806 197 -42.0231 198 -42.0231 199 -41.2043 200 -41.2043 201 -41.3333 202 -41.3333 203 -41.1485 204 -41.1485 205 -40.7632 206 -40.7632 207 -41.1423 208 -41.1423 209 -39.4020 210 -39.4020 211 -42.5678 212 -42.5678 213 -40.7090 214 -40.7090 215 -41.4976 216 -41.4976 217 -39.5588 218 -39.5588 219 -42.3719 220 -42.3719 221 -42.2061 222 -42.2061 223 -40.9703 224 -40.9703 225 -41.1535 226 -41.1535 227 -41.5365 228 -41.5365 229 -41.9099 230 -41.9099 231 -39.7899 232 -39.7899 233 -41.4947 234 -41.4947 235 -41.0670 236 -41.0670 237 -42.1198 238 -42.1198 239 -41.4448 240 -41.4448 241 -40.8751 242 -40.8751 243 -41.3263 244 -41.3263 245 -41.8810 246 -41.8810 247 -40.0874 248 -40.0874 249 -40.2857 250 -40.2857 251 -41.4208 252 -41.4208 253 -42.3998 254 -42.3998 255 -41.2086 256 -41.2086 257 -42.3991 258 -42.3991 259 -40.9190 260 -40.9190 E-fermi : -1.6248 XC(G=0): -5.0734 alpha+bet : -4.2727 Fermi energy: -1.6247824040 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2089 2.00000 2 -32.2089 2.00000 3 -31.9224 2.00000 4 -31.9224 2.00000 5 -31.2426 2.00000 6 -31.2426 2.00000 7 -30.7769 2.00000 8 -30.7769 2.00000 9 -30.7114 2.00000 10 -30.7114 2.00000 11 -30.3805 2.00000 12 -30.3805 2.00000 13 -29.9233 2.00000 14 -29.9233 2.00000 15 -29.6733 2.00000 16 -29.6733 2.00000 17 -27.3832 2.00000 18 -27.3392 2.00000 19 -26.7360 2.00000 20 -26.6909 2.00000 21 -26.5888 2.00000 22 -26.5354 2.00000 23 -26.5308 2.00000 24 -26.4625 2.00000 25 -25.7895 2.00000 26 -25.7215 2.00000 27 -25.3083 2.00000 28 -25.2374 2.00000 29 -24.8754 2.00000 30 -24.8169 2.00000 31 -24.6655 2.00000 32 -24.6218 2.00000 33 -24.1857 2.00000 34 -24.1612 2.00000 35 -24.0675 2.00000 36 -24.0366 2.00000 37 -23.7226 2.00000 38 -23.6010 2.00000 39 -23.4297 2.00000 40 -23.4269 2.00000 41 -23.3985 2.00000 42 -23.3900 2.00000 43 -23.2739 2.00000 44 -23.2556 2.00000 45 -23.2247 2.00000 46 -23.1887 2.00000 47 -23.1782 2.00000 48 -23.1350 2.00000 49 -23.1233 2.00000 50 -23.1155 2.00000 51 -23.0487 2.00000 52 -23.0485 2.00000 53 -23.0182 2.00000 54 -23.0015 2.00000 55 -22.7530 2.00000 56 -22.7495 2.00000 57 -22.6996 2.00000 58 -22.6581 2.00000 59 -22.6000 2.00000 60 -22.5831 2.00000 61 -22.5640 2.00000 62 -22.5509 2.00000 63 -22.5261 2.00000 64 -22.4882 2.00000 65 -22.4860 2.00000 66 -22.4574 2.00000 67 -22.4536 2.00000 68 -22.4430 2.00000 69 -22.4361 2.00000 70 -22.3960 2.00000 71 -22.3930 2.00000 72 -22.3886 2.00000 73 -22.3834 2.00000 74 -22.3802 2.00000 75 -22.3651 2.00000 76 -22.3318 2.00000 77 -22.3308 2.00000 78 -22.2901 2.00000 79 -22.2870 2.00000 80 -22.2809 2.00000 81 -22.2559 2.00000 82 -22.2542 2.00000 83 -22.2210 2.00000 84 -22.2203 2.00000 85 -22.2066 2.00000 86 -22.1741 2.00000 87 -22.0908 2.00000 88 -22.0757 2.00000 89 -22.0065 2.00000 90 -22.0052 2.00000 91 -21.8685 2.00000 92 -21.8305 2.00000 93 -21.8294 2.00000 94 -21.8275 2.00000 95 -21.6560 2.00000 96 -21.6522 2.00000 97 -21.6404 2.00000 98 -21.5984 2.00000 99 -21.5538 2.00000 100 -21.5367 2.00000 101 -21.5308 2.00000 102 -21.5226 2.00000 103 -21.4699 2.00000 104 -21.4363 2.00000 105 -21.1591 2.00000 106 -21.1479 2.00000 107 -21.0918 2.00000 108 -21.0614 2.00000 109 -21.0057 2.00000 110 -20.9617 2.00000 111 -20.9512 2.00000 112 -20.9101 2.00000 113 -20.7110 2.00000 114 -20.6712 2.00000 115 -20.6227 2.00000 116 -20.6095 2.00000 117 -20.5688 2.00000 118 -20.5466 2.00000 119 -20.5379 2.00000 120 -20.5203 2.00000 121 -20.4652 2.00000 122 -20.4151 2.00000 123 -20.3949 2.00000 124 -20.3730 2.00000 125 -16.9004 2.00000 126 -16.9000 2.00000 127 -16.7472 2.00000 128 -16.7467 2.00000 129 -16.3070 2.00000 130 -16.3065 2.00000 131 -15.9630 2.00000 132 -15.9630 2.00000 133 -15.7633 2.00000 134 -15.7630 2.00000 135 -15.6661 2.00000 136 -15.6658 2.00000 137 -15.6373 2.00000 138 -15.6366 2.00000 139 -15.5900 2.00000 140 -15.5897 2.00000 141 -15.5006 2.00000 142 -15.5006 2.00000 143 -15.4597 2.00000 144 -15.4595 2.00000 145 -15.4128 2.00000 146 -15.4123 2.00000 147 -15.2987 2.00000 148 -15.2984 2.00000 149 -15.2479 2.00000 150 -15.2473 2.00000 151 -14.7970 2.00000 152 -14.7963 2.00000 153 -14.7771 2.00000 154 -14.7764 2.00000 155 -14.7523 2.00000 156 -14.7514 2.00000 157 -14.2956 2.00000 158 -14.2948 2.00000 159 -14.2738 2.00000 160 -14.2736 2.00000 161 -14.2695 2.00000 162 -14.2690 2.00000 163 -14.2547 2.00000 164 -14.2543 2.00000 165 -14.2376 2.00000 166 -14.2373 2.00000 167 -14.1870 2.00000 168 -14.1865 2.00000 169 -14.0787 2.00000 170 -14.0785 2.00000 171 -13.9031 2.00000 172 -13.9027 2.00000 173 -13.8738 2.00000 174 -13.8727 2.00000 175 -13.8647 2.00000 176 -13.8639 2.00000 177 -13.4721 2.00000 178 -13.4717 2.00000 179 -13.4628 2.00000 180 -13.4622 2.00000 181 -13.4063 2.00000 182 -13.4058 2.00000 183 -13.2519 2.00000 184 -13.2514 2.00000 185 -13.2351 2.00000 186 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13.53777 12.54212 0.016873 0.008711 -0.035601 6.60179 6.22913 12.54212 -0.016873 -0.008711 -0.035601 3.41261 18.23904 12.49339 0.020563 0.040696 -0.029553 8.29834 1.52786 12.49339 -0.020563 -0.040696 -0.029553 8.95055 0.97244 17.01794 0.028358 -0.048375 0.069622 2.76041 18.79445 17.01794 -0.028358 0.048375 0.069622 2.32047 8.22003 20.37239 -0.074501 -0.052540 -0.017662 9.39048 11.54686 20.37239 0.074501 0.052540 -0.017662 10.09112 10.67529 9.02237 -0.006316 0.024949 -0.029722 1.61984 9.09161 9.02237 0.006316 -0.024949 -0.029722 4.06330 19.54265 13.16378 0.032017 0.023568 -0.004447 7.64765 0.22424 13.16378 -0.032017 -0.023568 -0.004447 7.59017 1.46926 16.49609 0.058162 0.063882 -0.020154 4.12079 18.29764 16.49609 -0.058162 -0.063882 -0.020154 3.59420 8.98197 20.79549 0.050641 0.024914 0.025672 8.11675 10.78493 20.79549 -0.050641 -0.024914 0.025672 8.98655 11.43341 8.30555 -0.025698 -0.006743 0.004007 2.72440 8.33349 8.30555 0.025698 0.006743 0.004007 7.45034 18.89149 9.12591 0.030121 0.011519 -0.006270 4.26062 0.87541 9.12591 -0.030121 -0.011519 -0.006270 3.67998 1.56845 20.28913 -0.021125 0.011358 0.020952 8.03097 18.19845 20.28913 0.021125 -0.011358 0.020952 6.43333 8.94823 17.08834 0.018876 0.040427 0.009308 5.27762 10.81866 17.08834 -0.018876 -0.040427 0.009308 4.70849 11.07701 12.72414 0.026772 0.091708 -0.027661 7.00246 8.68989 12.72414 -0.026772 -0.091708 -0.027661 8.63107 18.48843 8.21537 -0.040553 0.023637 0.029785 3.07988 1.27847 8.21537 0.040553 -0.023637 0.029785 2.19395 1.19236 20.77602 0.051314 0.015166 -0.032949 9.51700 18.57453 20.77602 -0.051314 -0.015166 -0.032949 7.72288 8.47853 16.33914 0.014558 0.037351 -0.023255 3.98808 11.28836 16.33914 -0.014558 -0.037351 -0.023255 3.86324 9.81613 13.06447 -0.025978 -0.030358 -0.019336 7.84772 9.95077 13.06447 0.025978 0.030358 -0.019336 4.88188 16.03935 8.51792 -0.025417 0.013115 -0.052253 6.82908 3.72755 8.51792 0.025417 -0.013115 -0.052253 7.20562 4.09608 20.50630 -0.005620 -0.038747 -0.042805 4.50533 15.67082 20.50630 0.005620 0.038747 -0.042805 3.92679 6.06103 16.60004 0.010068 -0.036390 0.005858 7.78416 13.70587 16.60004 -0.010068 0.036390 0.005858 7.90834 13.82196 12.57031 -0.010024 0.011002 -0.003389 3.80261 5.94494 12.57031 0.010024 -0.011002 -0.003389 5.09730 16.89887 9.82573 0.001423 0.012985 -0.022895 6.61365 2.86803 9.82573 -0.001423 -0.012985 -0.022895 7.13049 2.81377 19.61999 0.007795 -0.012218 0.014488 4.58047 16.95312 19.61999 -0.007795 0.012218 0.014488 4.30534 7.00174 17.82560 -0.033080 0.008900 0.024661 7.40562 12.76516 17.82560 0.033080 -0.008900 0.024661 8.24893 12.84906 11.38347 0.005686 0.019894 -0.001853 3.46202 6.91784 11.38347 -0.005686 -0.019894 -0.001853 8.21060 5.91936 6.45433 -0.033374 -0.022012 -0.009946 3.50035 13.84753 6.45433 0.033374 0.022012 -0.009946 9.29552 15.91527 14.54634 -0.009196 0.011665 -0.007161 2.41543 3.85162 14.54634 0.009196 -0.011665 -0.007161 9.48982 6.79167 6.81042 -0.003415 0.017771 0.013564 2.22113 12.97522 6.81042 0.003415 -0.017771 0.013564 10.67046 16.67720 14.73695 -0.006037 -0.004300 0.007518 1.04049 3.08969 14.73695 0.006037 0.004300 0.007518 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000003 0.069310 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9535098398 eV energy without entropy= -1371.9535098398 energy(sigma->0) = -1371.95350984 d Force = 0.4153447E-02[ 0.106E-02, 0.725E-02] d Energy = 0.4849492E-02-0.696E-03 d Force =-0.3777111E+02[-0.378E+02,-0.378E+02] d Ewald =-0.3777111E+02 0.130E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.6306212E-02 (-0.1199902E+00) number of electron 1119.9999999 magnetization augmentation part 70.0284871 magnetization free energy = -0.135007504731E+04 energy without entropy= -0.135007504731E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2556978E-02 (-0.2841084E-02) number of electron 1119.9999999 magnetization augmentation part 70.0282803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9986 0.9986 free energy = -0.135007760428E+04 energy without entropy= -0.135007760428E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1618885E-03 (-0.6556483E-04) number of electron 1119.9999999 magnetization augmentation part 70.0284714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5105 1.0139 2.0070 free energy = -0.135007744240E+04 energy without entropy= -0.135007744240E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1246088E-04 (-0.5907350E-04) number of electron 1119.9999999 magnetization augmentation part 70.0284714 magnetization free energy = -0.135007742994E+04 energy without entropy= -0.135007742994E+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 -39.4920 2 -39.4920 3 -38.0600 4 -38.0600 5 -39.1842 6 -39.1842 7 -37.6449 8 -37.6449 9 -37.9776 10 -37.9776 11 -37.1998 12 -37.1998 13 -36.9399 14 -36.9399 15 -38.5136 16 -38.5136 17 -41.8201 18 -43.7884 19 -43.3401 20 -41.9292 21 -42.3098 22 -42.3098 23 -41.1271 24 -41.1271 25 -42.1983 26 -42.1983 27 -41.1300 28 -41.1300 29 -40.9313 30 -40.9313 31 -42.6119 32 -42.6119 33 -98.1695 34 -98.1695 35 -97.3569 36 -97.3569 37 -96.4941 38 -96.4941 39 -98.9220 40 -98.9220 41 -98.3100 42 -98.3100 43 -96.3053 44 -96.3053 45 -96.9024 46 -96.9024 47 -98.1138 48 -98.1138 49 -97.1464 50 -97.1464 51 -96.3379 52 -96.3379 53 -96.5901 54 -96.5901 55 -95.9207 56 -95.9207 57 -95.8975 58 -95.8975 59 -95.6399 60 -95.6399 61 -94.3580 62 -94.3580 63 -97.2580 64 -97.2580 65 -77.8166 66 -77.8166 67 -76.1264 68 -76.1264 69 -76.4420 70 -76.4420 71 -77.8626 72 -77.8626 73 -77.8451 74 -77.8451 75 -76.8186 76 -76.8186 77 -76.3925 78 -76.3925 79 -78.3521 80 -78.3521 81 -77.6397 82 -77.6397 83 -76.8713 84 -76.8713 85 -76.1175 86 -76.1175 87 -78.4398 88 -78.4398 89 -77.6332 90 -77.6332 91 -77.0466 92 -77.0466 93 -75.6982 94 -75.6982 95 -78.6949 96 -78.6949 97 -78.1532 98 -78.1532 99 -75.6694 100 -75.6694 101 -76.6754 102 -76.6754 103 -77.6356 104 -77.6356 105 -77.9027 106 -77.9027 107 -76.1975 108 -76.1975 109 -76.4942 110 -76.4942 111 -77.8183 112 -77.8183 113 -77.7757 114 -77.7757 115 -76.9362 116 -76.9362 117 -76.2152 118 -76.2152 119 -78.4879 120 -78.4879 121 -77.7016 122 -77.7016 123 -75.7234 124 -75.7234 125 -76.2547 126 -76.2547 127 -77.4502 128 -77.4502 129 -79.6220 130 -79.6220 131 -78.3316 132 -78.3316 133 -79.3761 134 -79.3761 135 -77.6979 136 -77.6979 137 -78.7900 138 -78.7900 139 -77.0891 140 -77.0891 141 -77.5737 142 -77.5737 143 -77.8448 144 -77.8448 145 -77.3381 146 -77.3381 147 -77.8832 148 -77.8832 149 -76.1280 150 -76.1280 151 -78.9754 152 -78.9754 153 -78.5031 154 -78.5031 155 -76.9206 156 -76.9206 157 -77.8112 158 -77.8112 159 -77.8817 160 -77.8817 161 -78.5240 162 -78.5240 163 -77.3307 164 -77.3307 165 -77.1507 166 -77.1507 167 -78.0474 168 -78.0474 169 -78.8829 170 -78.8829 171 -77.6448 172 -77.6448 173 -42.6752 174 -42.6752 175 -41.6974 176 -41.6974 177 -43.2618 178 -43.2618 179 -41.5583 180 -41.5583 181 -42.2608 182 -42.2608 183 -40.6186 184 -40.6186 185 -42.9428 186 -42.9428 187 -41.1247 188 -41.1247 189 -42.3571 190 -42.3571 191 -39.5325 192 -39.5325 193 -40.7314 194 -40.7314 195 -40.8575 196 -40.8575 197 -42.0265 198 -42.0265 199 -41.1967 200 -41.1967 201 -41.3277 202 -41.3277 203 -41.1491 204 -41.1491 205 -40.7712 206 -40.7712 207 -41.1361 208 -41.1361 209 -39.3921 210 -39.3921 211 -42.5699 212 -42.5699 213 -40.7104 214 -40.7104 215 -41.4876 216 -41.4876 217 -39.5483 218 -39.5483 219 -42.3713 220 -42.3713 221 -42.2109 222 -42.2109 223 -40.9683 224 -40.9683 225 -41.1521 226 -41.1521 227 -41.5244 228 -41.5244 229 -41.9132 230 -41.9132 231 -39.7910 232 -39.7910 233 -41.4972 234 -41.4972 235 -41.0654 236 -41.0654 237 -42.1103 238 -42.1103 239 -41.4545 240 -41.4545 241 -40.8772 242 -40.8772 243 -41.3366 244 -41.3366 245 -41.8847 246 -41.8847 247 -40.0885 248 -40.0885 249 -40.2824 250 -40.2824 251 -41.4297 252 -41.4297 253 -42.3988 254 -42.3988 255 -41.2054 256 -41.2054 257 -42.4038 258 -42.4038 259 -40.9230 260 -40.9230 E-fermi : -1.6214 XC(G=0): -5.0655 alpha+bet : -4.2727 Fermi energy: -1.6214254849 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2110 2.00000 2 -32.2110 2.00000 3 -31.9206 2.00000 4 -31.9206 2.00000 5 -31.2424 2.00000 6 -31.2424 2.00000 7 -30.7762 2.00000 8 -30.7762 2.00000 9 -30.7122 2.00000 10 -30.7122 2.00000 11 -30.3783 2.00000 12 -30.3783 2.00000 13 -29.9244 2.00000 14 -29.9244 2.00000 15 -29.6728 2.00000 16 -29.6728 2.00000 17 -27.3821 2.00000 18 -27.3383 2.00000 19 -26.7330 2.00000 20 -26.6879 2.00000 21 -26.5890 2.00000 22 -26.5355 2.00000 23 -26.5308 2.00000 24 -26.4626 2.00000 25 -25.7854 2.00000 26 -25.7176 2.00000 27 -25.3057 2.00000 28 -25.2342 2.00000 29 -24.8718 2.00000 30 -24.8130 2.00000 31 -24.6718 2.00000 32 -24.6281 2.00000 33 -24.1898 2.00000 34 -24.1653 2.00000 35 -24.0696 2.00000 36 -24.0386 2.00000 37 -23.7237 2.00000 38 -23.6009 2.00000 39 -23.4344 2.00000 40 -23.4316 2.00000 41 -23.3993 2.00000 42 -23.3908 2.00000 43 -23.2770 2.00000 44 -23.2591 2.00000 45 -23.2274 2.00000 46 -23.1855 2.00000 47 -23.1768 2.00000 48 -23.1329 2.00000 49 -23.1211 2.00000 50 -23.1165 2.00000 51 -23.0485 2.00000 52 -23.0450 2.00000 53 -23.0131 2.00000 54 -22.9964 2.00000 55 -22.7587 2.00000 56 -22.7554 2.00000 57 -22.6951 2.00000 58 -22.6533 2.00000 59 -22.5939 2.00000 60 -22.5800 2.00000 61 -22.5614 2.00000 62 -22.5432 2.00000 63 -22.5241 2.00000 64 -22.4868 2.00000 65 -22.4790 2.00000 66 -22.4506 2.00000 67 -22.4496 2.00000 68 -22.4372 2.00000 69 -22.4289 2.00000 70 -22.3995 2.00000 71 -22.3991 2.00000 72 -22.3899 2.00000 73 -22.3834 2.00000 74 -22.3791 2.00000 75 -22.3621 2.00000 76 -22.3340 2.00000 77 -22.3314 2.00000 78 -22.2915 2.00000 79 -22.2879 2.00000 80 -22.2776 2.00000 81 -22.2584 2.00000 82 -22.2546 2.00000 83 -22.2182 2.00000 84 -22.2175 2.00000 85 -22.2056 2.00000 86 -22.1758 2.00000 87 -22.0927 2.00000 88 -22.0771 2.00000 89 -22.0108 2.00000 90 -22.0095 2.00000 91 -21.8708 2.00000 92 -21.8322 2.00000 93 -21.8283 2.00000 94 -21.8272 2.00000 95 -21.6553 2.00000 96 -21.6503 2.00000 97 -21.6385 2.00000 98 -21.5975 2.00000 99 -21.5486 2.00000 100 -21.5336 2.00000 101 -21.5283 2.00000 102 -21.5197 2.00000 103 -21.4718 2.00000 104 -21.4380 2.00000 105 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12.72394 0.015691 0.071017 -0.020205 7.00517 8.68763 12.72394 -0.015691 -0.071017 -0.020205 8.62734 18.48786 8.21482 -0.032448 0.012100 0.019456 3.08361 1.27904 8.21482 0.032448 -0.012100 0.019456 2.19402 1.19345 20.77588 0.061084 0.003828 -0.040670 9.51694 18.57345 20.77588 -0.061084 -0.003828 -0.040670 7.72238 8.47897 16.33759 0.014529 0.025563 -0.027142 3.98857 11.28793 16.33759 -0.014529 -0.025563 -0.027142 3.86217 9.81457 13.06381 -0.020028 -0.021106 -0.003984 7.84878 9.95233 13.06381 0.020028 0.021106 -0.003984 4.88068 16.04092 8.51785 -0.011636 0.005748 -0.015911 6.83027 3.72597 8.51785 0.011636 -0.005748 -0.015911 7.20821 4.09553 20.50455 0.012275 -0.020229 -0.017515 4.50274 15.67137 20.50455 -0.012275 0.020229 -0.017515 3.92787 6.06054 16.60008 0.006755 -0.031033 -0.004535 7.78308 13.70635 16.60008 -0.006755 0.031033 -0.004535 7.90755 13.82199 12.57003 -0.007998 0.011292 0.020729 3.80340 5.94490 12.57003 0.007998 -0.011292 0.020729 5.09919 16.89996 9.82513 0.002362 0.022087 -0.014440 6.61176 2.86694 9.82513 -0.002362 -0.022087 -0.014440 7.13016 2.81375 19.61991 0.005069 -0.013364 0.011995 4.58079 16.95315 19.61991 -0.005069 0.013364 0.011995 4.30598 7.00222 17.82586 -0.033612 0.004814 0.018488 7.40497 12.76467 17.82586 0.033612 -0.004814 0.018488 8.24856 12.84926 11.38369 0.013857 0.001684 -0.003304 3.46239 6.91763 11.38369 -0.013857 -0.001684 -0.003304 8.21040 5.91977 6.45542 -0.026356 -0.019343 -0.008803 3.50055 13.84713 6.45542 0.026356 0.019343 -0.008803 9.29526 15.91466 14.54710 -0.004453 0.018724 -0.010191 2.41569 3.85224 14.54710 0.004453 -0.018724 -0.010191 9.49041 6.79151 6.81143 0.016073 0.013291 0.014062 2.22055 12.97539 6.81143 -0.016073 -0.013291 0.014062 10.67014 16.67709 14.73674 0.003991 -0.005869 0.013082 1.04081 3.08980 14.73674 -0.003991 0.005869 0.013082 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000003 0.089827 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9629108767 eV energy without entropy= -1371.9629108767 energy(sigma->0) = -1371.96291088 d Force = 0.8840802E-02[ 0.706E-02, 0.106E-01] d Energy = 0.9401037E-02-0.560E-03 d Force =-0.3063257E+02[-0.306E+02,-0.306E+02] d Ewald =-0.3063257E+02 0.130E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009401 1 .order -0.008841 -0.010625 -0.007057 (g-gl).g = 0.310E-01 g.g = 0.379E-01 gl.gl = 0.478E-01 g(Force) = 0.379E-01 g(Stress)= 0.000E+00 ortho = 0.398E-02 gamma = 0.64791 trial = 0.26271 opt step = 0.45908 (harmonic = 0.78239) maximal distance =0.01340243 next E = -1371.965782 (d E = -0.01227) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.2917781E-02 (-0.6727636E-01) number of electron 1120.0000002 magnetization augmentation part 70.0283976 magnetization free energy = -0.135008036018E+04 energy without entropy= -0.135008036018E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1434202E-02 (-0.1610726E-02) number of electron 1120.0000002 magnetization augmentation part 70.0280610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0146 1.0146 free energy = -0.135008179438E+04 energy without entropy= -0.135008179438E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.9807946E-04 (-0.3771369E-04) number of electron 1120.0000002 magnetization augmentation part 70.0280610 magnetization free energy = -0.135008169630E+04 energy without entropy= -0.135008169630E+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 -39.4932 2 -39.4932 3 -38.0589 4 -38.0589 5 -39.1838 6 -39.1838 7 -37.6429 8 -37.6429 9 -37.9771 10 -37.9771 11 -37.1996 12 -37.1996 13 -36.9391 14 -36.9391 15 -38.5130 16 -38.5130 17 -41.8178 18 -43.7877 19 -43.3461 20 -41.9281 21 -42.3109 22 -42.3109 23 -41.1268 24 -41.1268 25 -42.1976 26 -42.1976 27 -41.1281 28 -41.1281 29 -40.9311 30 -40.9311 31 -42.6100 32 -42.6100 33 -98.1694 34 -98.1694 35 -97.3551 36 -97.3551 37 -96.4940 38 -96.4940 39 -98.9213 40 -98.9213 41 -98.3095 42 -98.3095 43 -96.3077 44 -96.3077 45 -96.9018 46 -96.9018 47 -98.1137 48 -98.1137 49 -97.1475 50 -97.1475 51 -96.3372 52 -96.3372 53 -96.5922 54 -96.5922 55 -95.9185 56 -95.9185 57 -95.8983 58 -95.8983 59 -95.6394 60 -95.6394 61 -94.3572 62 -94.3572 63 -97.2592 64 -97.2592 65 -77.8099 66 -77.8099 67 -76.1327 68 -76.1327 69 -76.4507 70 -76.4507 71 -77.8631 72 -77.8631 73 -77.8469 74 -77.8469 75 -76.8139 76 -76.8139 77 -76.3922 78 -76.3922 79 -78.3510 80 -78.3510 81 -77.6374 82 -77.6374 83 -76.8666 84 -76.8666 85 -76.1182 86 -76.1182 87 -78.4334 88 -78.4334 89 -77.6336 90 -77.6336 91 -77.0434 92 -77.0434 93 -75.7075 94 -75.7075 95 -78.6916 96 -78.6916 97 -78.1593 98 -78.1593 99 -75.6730 100 -75.6730 101 -76.6733 102 -76.6733 103 -77.6367 104 -77.6367 105 -77.9064 106 -77.9064 107 -76.1959 108 -76.1959 109 -76.4960 110 -76.4960 111 -77.8163 112 -77.8163 113 -77.7768 114 -77.7768 115 -76.9412 116 -76.9412 117 -76.2123 118 -76.2123 119 -78.4960 120 -78.4960 121 -77.6984 122 -77.6984 123 -75.7215 124 -75.7215 125 -76.2473 126 -76.2473 127 -77.4524 128 -77.4524 129 -79.6269 130 -79.6269 131 -78.3293 132 -78.3293 133 -79.3751 134 -79.3751 135 -77.6989 136 -77.6989 137 -78.7929 138 -78.7929 139 -77.0907 140 -77.0907 141 -77.5717 142 -77.5717 143 -77.8393 144 -77.8393 145 -77.3380 146 -77.3380 147 -77.8761 148 -77.8761 149 -76.1172 150 -76.1172 151 -78.9724 152 -78.9724 153 -78.5000 154 -78.5000 155 -76.9200 156 -76.9200 157 -77.8135 158 -77.8135 159 -77.8729 160 -77.8729 161 -78.5235 162 -78.5235 163 -77.3305 164 -77.3305 165 -77.1487 166 -77.1487 167 -78.0498 168 -78.0498 169 -78.8822 170 -78.8822 171 -77.6426 172 -77.6426 173 -42.6790 174 -42.6790 175 -41.6978 176 -41.6978 177 -43.2630 178 -43.2630 179 -41.5543 180 -41.5543 181 -42.2661 182 -42.2661 183 -40.6180 184 -40.6180 185 -42.9410 186 -42.9410 187 -41.1249 188 -41.1249 189 -42.3611 190 -42.3611 191 -39.5362 192 -39.5362 193 -40.7300 194 -40.7300 195 -40.8386 196 -40.8386 197 -42.0277 198 -42.0277 199 -41.1900 200 -41.1900 201 -41.3224 202 -41.3224 203 -41.1504 204 -41.1504 205 -40.7766 206 -40.7766 207 -41.1353 208 -41.1353 209 -39.3881 210 -39.3881 211 -42.5744 212 -42.5744 213 -40.7103 214 -40.7103 215 -41.4767 216 -41.4767 217 -39.5411 218 -39.5411 219 -42.3709 220 -42.3709 221 -42.2179 222 -42.2179 223 -40.9672 224 -40.9672 225 -41.1524 226 -41.1524 227 -41.5156 228 -41.5156 229 -41.9159 230 -41.9159 231 -39.7906 232 -39.7906 233 -41.4998 234 -41.4998 235 -41.0651 236 -41.0651 237 -42.1015 238 -42.1015 239 -41.4618 240 -41.4618 241 -40.8784 242 -40.8784 243 -41.3436 244 -41.3436 245 -41.8881 246 -41.8881 247 -40.0878 248 -40.0878 249 -40.2798 250 -40.2798 251 -41.4354 252 -41.4354 253 -42.3975 254 -42.3975 255 -41.2026 256 -41.2026 257 -42.4092 258 -42.4092 259 -40.9250 260 -40.9250 E-fermi : -1.6205 XC(G=0): -5.0626 alpha+bet : -4.2727 Fermi energy: -1.6205301045 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2122 2.00000 2 -32.2122 2.00000 3 -31.9204 2.00000 4 -31.9204 2.00000 5 -31.2418 2.00000 6 -31.2418 2.00000 7 -30.7750 2.00000 8 -30.7750 2.00000 9 -30.7117 2.00000 10 -30.7117 2.00000 11 -30.3764 2.00000 12 -30.3764 2.00000 13 -29.9242 2.00000 14 -29.9242 2.00000 15 -29.6721 2.00000 16 -29.6721 2.00000 17 -27.3810 2.00000 18 -27.3373 2.00000 19 -26.7299 2.00000 20 -26.6847 2.00000 21 -26.5888 2.00000 22 -26.5351 2.00000 23 -26.5305 2.00000 24 -26.4622 2.00000 25 -25.7818 2.00000 26 -25.7141 2.00000 27 -25.3041 2.00000 28 -25.2322 2.00000 29 -24.8686 2.00000 30 -24.8095 2.00000 31 -24.6772 2.00000 32 -24.6333 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2.00000 83 -22.2155 2.00000 84 -22.2148 2.00000 85 -22.2044 2.00000 86 -22.1765 2.00000 87 -22.0931 2.00000 88 -22.0772 2.00000 89 -22.0133 2.00000 90 -22.0121 2.00000 91 -21.8718 2.00000 92 -21.8331 2.00000 93 -21.8268 2.00000 94 -21.8258 2.00000 95 -21.6544 2.00000 96 -21.6488 2.00000 97 -21.6365 2.00000 98 -21.5961 2.00000 99 -21.5443 2.00000 100 -21.5310 2.00000 101 -21.5253 2.00000 102 -21.5166 2.00000 103 -21.4723 2.00000 104 -21.4389 2.00000 105 -21.1644 2.00000 106 -21.1537 2.00000 107 -21.0929 2.00000 108 -21.0694 2.00000 109 -20.9879 2.00000 110 -20.9475 2.00000 111 -20.9325 2.00000 112 -20.9001 2.00000 113 -20.6994 2.00000 114 -20.6570 2.00000 115 -20.6170 2.00000 116 -20.5905 2.00000 117 -20.5648 2.00000 118 -20.5508 2.00000 119 -20.5470 2.00000 120 -20.5257 2.00000 121 -20.4662 2.00000 122 -20.4145 2.00000 123 -20.4142 2.00000 124 -20.3982 2.00000 125 -16.9034 2.00000 126 -16.9030 2.00000 127 -16.7500 2.00000 128 -16.7495 2.00000 129 -16.3106 2.00000 130 -16.3100 2.00000 131 -15.9616 2.00000 132 -15.9616 2.00000 133 -15.7668 2.00000 134 -15.7665 2.00000 135 -15.6693 2.00000 136 -15.6689 2.00000 137 -15.6398 2.00000 138 -15.6392 2.00000 139 -15.5930 2.00000 140 -15.5927 2.00000 141 -15.4961 2.00000 142 -15.4961 2.00000 143 -15.4579 2.00000 144 -15.4576 2.00000 145 -15.4119 2.00000 146 -15.4115 2.00000 147 -15.2978 2.00000 148 -15.2974 2.00000 149 -15.2465 2.00000 150 -15.2458 2.00000 151 -14.7964 2.00000 152 -14.7956 2.00000 153 -14.7767 2.00000 154 -14.7761 2.00000 155 -14.7515 2.00000 156 -14.7506 2.00000 157 -14.2941 2.00000 158 -14.2932 2.00000 159 -14.2734 2.00000 160 -14.2731 2.00000 161 -14.2678 2.00000 162 -14.2673 2.00000 163 -14.2537 2.00000 164 -14.2532 2.00000 165 -14.2369 2.00000 166 -14.2366 2.00000 167 -14.1873 2.00000 168 -14.1868 2.00000 169 -14.0762 2.00000 170 -14.0760 2.00000 171 -13.8992 2.00000 172 -13.8989 2.00000 173 -13.8700 2.00000 174 -13.8688 2.00000 175 -13.8609 2.00000 176 -13.8601 2.00000 177 -13.4728 2.00000 178 -13.4725 2.00000 179 -13.4632 2.00000 180 -13.4626 2.00000 181 -13.4069 2.00000 182 -13.4064 2.00000 183 -13.2510 2.00000 184 -13.2504 2.00000 185 -13.2351 2.00000 186 -13.1912 2.00000 187 -13.1906 2.00000 188 -13.0725 2.00000 189 -13.0722 2.00000 190 -13.0615 2.00000 191 -12.6803 2.00000 192 -12.4980 2.00000 193 -12.4812 2.00000 194 -12.3992 2.00000 195 -12.2397 2.00000 196 -12.1966 2.00000 197 -11.9649 2.00000 198 -11.9338 2.00000 199 -11.8424 2.00000 200 -11.8123 2.00000 201 -11.6882 2.00000 202 -11.4897 2.00000 203 -11.4622 2.00000 204 -11.3858 2.00000 205 -11.3802 2.00000 206 -11.2720 2.00000 207 -11.1978 2.00000 208 -11.1741 2.00000 209 -11.1717 2.00000 210 -11.1162 2.00000 211 -11.1093 2.00000 212 -11.0504 2.00000 213 -11.0432 2.00000 214 -10.9941 2.00000 215 -10.8548 2.00000 216 -10.8515 2.00000 217 -10.8140 2.00000 218 -10.7758 2.00000 219 -10.7087 2.00000 220 -10.6968 2.00000 221 -10.6259 2.00000 222 -10.6151 2.00000 223 -10.5862 2.00000 224 -10.5818 2.00000 225 -10.5630 2.00000 226 -10.5431 2.00000 227 -10.5002 2.00000 228 -10.4738 2.00000 229 -10.4689 2.00000 230 -10.4418 2.00000 231 -10.4224 2.00000 232 -10.3751 2.00000 233 -10.3410 2.00000 234 -10.3288 2.00000 235 -10.2932 2.00000 236 -10.2518 2.00000 237 -10.2412 2.00000 238 -10.1732 2.00000 239 -10.1510 2.00000 240 -10.1400 2.00000 241 -10.1063 2.00000 242 -10.0804 2.00000 243 -10.0591 2.00000 244 -10.0161 2.00000 245 -9.9749 2.00000 246 -9.9709 2.00000 247 -9.9533 2.00000 248 -9.9269 2.00000 249 -9.9110 2.00000 250 -9.9046 2.00000 251 -9.8539 2.00000 252 -9.8481 2.00000 253 -9.8084 2.00000 254 -9.8043 2.00000 255 -9.7923 2.00000 256 -9.6871 2.00000 257 -9.6743 2.00000 258 -9.6558 2.00000 259 -9.6324 2.00000 260 -9.6037 2.00000 261 -9.5765 2.00000 262 -9.5513 2.00000 263 -9.5281 2.00000 264 -9.5013 2.00000 265 -9.4629 2.00000 266 -9.4302 2.00000 267 -9.4264 2.00000 268 -9.3959 2.00000 269 -9.3637 2.00000 270 -9.3555 2.00000 271 -9.3230 2.00000 272 -9.3100 2.00000 273 -9.1828 2.00000 274 -9.1391 2.00000 275 -9.1159 2.00000 276 -9.0826 2.00000 277 -9.0305 2.00000 278 -9.0151 2.00000 279 -8.9395 2.00000 280 -8.9101 2.00000 281 -8.8845 2.00000 282 -8.8744 2.00000 283 -8.7899 2.00000 284 -8.7237 2.00000 285 -8.7204 2.00000 286 -8.6980 2.00000 287 -8.6164 2.00000 288 -8.5050 2.00000 289 -8.4764 2.00000 290 -8.4467 2.00000 291 -8.4332 2.00000 292 -8.3933 2.00000 293 -8.2735 2.00000 294 -8.2638 2.00000 295 -8.2476 2.00000 296 -8.2163 2.00000 297 -8.1785 2.00000 298 -8.1769 2.00000 299 -8.1297 2.00000 300 -8.0793 2.00000 301 -8.0627 2.00000 302 -8.0246 2.00000 303 -8.0226 2.00000 304 -7.9936 2.00000 305 -7.9506 2.00000 306 -7.9192 2.00000 307 -7.9184 2.00000 308 -7.8309 2.00000 309 -7.8115 2.00000 310 -7.8077 2.00000 311 -7.7450 2.00000 312 -7.7131 2.00000 313 -7.6927 2.00000 314 -7.6279 2.00000 315 -7.6200 2.00000 316 -7.5800 2.00000 317 -7.5688 2.00000 318 -7.5643 2.00000 319 -7.5435 2.00000 320 -7.4565 2.00000 321 -7.4562 2.00000 322 -7.3595 2.00000 323 -7.3451 2.00000 324 -7.3433 2.00000 325 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9.29506 15.91421 14.54768 -0.000754 0.023919 -0.012268 2.41589 3.85269 14.54768 0.000754 -0.023919 -0.012268 9.49085 6.79139 6.81217 0.030039 0.009875 0.014334 2.22011 12.97551 6.81217 -0.030039 -0.009875 0.014334 10.66990 16.67701 14.73658 0.011582 -0.007109 0.017474 1.04105 3.08989 14.73658 -0.011582 0.007109 0.017474 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000003 0.053015 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9676455157 eV energy without entropy= -1371.9676455157 energy(sigma->0) = -1371.96764552 d Force = 0.4488579E-02[ 0.370E-02, 0.527E-02] d Energy = 0.4734639E-02-0.246E-03 d Force =-0.2289964E+02[-0.229E+02,-0.229E+02] d Ewald =-0.2289964E+02 0.104E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2135341E-02 (-0.2648926E+00) number of electron 1120.0000006 magnetization augmentation part 70.0279929 magnetization free energy = -0.135007965904E+04 energy without entropy= -0.135007965904E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.5364228E-02 (-0.6030149E-02) number of electron 1120.0000006 magnetization augmentation part 70.0275245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0270 1.0270 free energy = -0.135008502327E+04 energy without entropy= -0.135008502327E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.3539398E-03 (-0.1462964E-03) number of electron 1120.0000006 magnetization augmentation part 70.0276482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5093 1.0297 1.9890 free energy = -0.135008466933E+04 energy without entropy= -0.135008466933E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7658235E-04 (-0.1080144E-03) number of electron 1120.0000006 magnetization augmentation part 70.0280528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 2.2510 0.9459 0.9459 free energy = -0.135008459274E+04 energy without entropy= -0.135008459274E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.3250898E-06 (-0.1891294E-04) number of electron 1120.0000006 magnetization augmentation part 70.0280528 magnetization free energy = -0.135008459307E+04 energy without entropy= -0.135008459307E+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 -39.4979 2 -39.4979 3 -38.0537 4 -38.0537 5 -39.1831 6 -39.1831 7 -37.6347 8 -37.6347 9 -37.9742 10 -37.9742 11 -37.1977 12 -37.1977 13 -36.9361 14 -36.9361 15 -38.5100 16 -38.5100 17 -41.8089 18 -43.7844 19 -43.3675 20 -41.9239 21 -42.3134 22 -42.3134 23 -41.1245 24 -41.1245 25 -42.1948 26 -42.1948 27 -41.1195 28 -41.1195 29 -40.9289 30 -40.9289 31 -42.6026 32 -42.6026 33 -98.1665 34 -98.1665 35 -97.3496 36 -97.3496 37 -96.5003 38 -96.5003 39 -98.9181 40 -98.9181 41 -98.3122 42 -98.3122 43 -96.3068 44 -96.3068 45 -96.9009 46 -96.9009 47 -98.1121 48 -98.1121 49 -97.1526 50 -97.1526 51 -96.3319 52 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-0.003263 8.27336 18.30948 11.56762 -0.055399 -0.014904 -0.027224 3.43759 1.45742 11.56762 0.055399 0.014904 -0.027224 3.40141 1.49857 17.40831 -0.009748 0.000612 0.001268 8.30954 18.26833 17.40831 0.009748 -0.000612 0.001268 7.28482 8.52045 19.50339 -0.107865 -0.029967 0.030251 4.42614 11.24645 19.50339 0.107865 0.029967 0.030251 4.57457 11.29136 9.25921 0.042516 0.049906 0.013356 7.13638 8.47554 9.25921 -0.042516 -0.049906 0.013356 6.39545 18.33237 13.11121 0.025003 -0.005721 -0.006565 5.31550 1.43452 13.11121 -0.025003 0.005721 -0.006565 5.35129 1.43671 15.92795 -0.047758 0.030870 0.057065 6.35967 18.33019 15.92795 0.047758 -0.030870 0.057065 5.29326 8.44893 20.92597 -0.029962 0.012782 0.105464 6.41769 11.31797 20.92597 0.029962 -0.012782 0.105464 6.44397 11.52829 7.71095 0.007321 0.011443 0.015740 5.26699 8.23860 7.71095 -0.007321 -0.011443 0.015740 11.00970 18.20485 7.91708 0.005217 -0.005382 -0.010153 0.70126 1.56205 7.91708 -0.005217 0.005382 -0.010153 0.58142 1.58747 20.90624 0.072155 -0.045377 0.106268 11.12953 18.17942 20.90624 -0.072155 0.045377 0.106268 10.05498 8.48476 15.74912 0.003917 0.009809 0.021584 1.65597 11.28214 15.74912 -0.003917 -0.009809 0.021584 1.54394 11.22684 12.90247 -0.033436 0.019368 0.015695 10.16701 8.54006 12.90247 0.033436 -0.019368 0.015695 3.35868 18.35199 9.35528 0.001431 0.000899 -0.044794 8.35227 1.41490 9.35528 -0.001431 -0.000899 -0.044794 8.14643 1.50395 19.54102 0.041448 -0.038474 -0.005288 3.56452 18.26294 19.54102 -0.041448 0.038474 -0.005288 2.40722 8.43196 17.21685 -0.020656 0.005365 0.014383 9.30373 11.33493 17.21685 0.020656 -0.005365 0.014383 9.25772 11.42549 11.37065 0.018402 0.010664 -0.001965 2.45324 8.34140 11.37065 -0.018402 -0.010664 -0.001965 6.85535 16.36700 11.80191 0.014488 0.032845 0.041065 4.85560 3.39989 11.80191 -0.014488 -0.032845 0.041065 4.92315 3.37177 17.27701 0.028262 -0.019290 -0.025848 6.78780 16.39512 17.27701 -0.028262 0.019290 -0.025848 6.02409 6.48604 19.68591 -0.005682 0.058421 0.029003 5.68686 13.28086 19.68591 0.005682 -0.058421 0.029003 5.87181 13.35812 9.12888 0.003474 0.062533 0.011778 5.83914 6.40878 9.12888 -0.003474 -0.062533 0.011778 2.00556 16.28193 9.22607 0.028517 0.078454 -0.017440 9.70540 3.48497 9.22607 -0.028517 -0.078454 -0.017440 9.53950 3.47401 19.48486 0.007100 -0.036850 0.011291 2.17146 16.29288 19.48486 -0.007100 0.036850 0.011291 0.88502 6.51402 17.06834 0.005200 0.165565 -0.003829 10.82593 13.25288 17.06834 -0.005200 -0.165565 -0.003829 10.85862 13.24242 11.59427 -0.028424 0.001040 0.015861 0.85233 6.52447 11.59427 0.028424 -0.001040 0.015861 3.77995 19.04486 6.20784 0.027382 0.015862 -0.042324 7.93100 0.72203 6.20784 -0.027382 -0.015862 -0.042324 3.12329 9.12796 14.46648 -0.025518 0.011714 -0.000358 8.58766 10.63894 14.46648 0.025518 -0.011714 -0.000358 7.69997 9.32662 6.29970 -0.015586 0.072313 0.019239 4.01099 10.44028 6.29970 0.015586 -0.072313 0.019239 8.93229 19.19299 14.53194 0.037625 -0.004737 0.008374 2.77866 0.57391 14.53194 -0.037625 0.004737 0.008374 8.08881 15.33687 9.23391 -0.026372 0.001787 0.016398 3.62215 4.43002 9.23391 0.026372 -0.001787 0.016398 3.98109 4.25271 19.94676 0.071185 -0.058204 0.051452 7.72987 15.51419 19.94676 -0.071185 0.058204 0.051452 7.04472 5.38754 17.25116 -0.009252 0.036058 -0.013406 4.66623 14.37935 17.25116 0.009252 -0.036058 -0.013406 4.97472 14.06774 11.70496 -0.115250 0.133395 0.023037 6.73624 5.69915 11.70496 0.115250 -0.133395 0.023037 3.62366 19.19346 12.34432 0.023953 0.066008 -0.033640 8.08729 0.57344 12.34432 -0.023953 -0.066008 -0.033640 8.06231 0.64636 16.76129 0.020370 0.031147 -0.017172 3.64864 19.12054 16.76129 -0.020370 -0.031147 -0.017172 2.74888 9.10757 20.29194 0.031478 0.005851 -0.009199 8.96208 10.65932 20.29194 -0.031478 -0.005851 -0.009199 9.20426 10.52678 8.63324 -0.029825 -0.007216 -0.022536 2.50669 9.24011 8.63324 0.029825 0.007216 -0.022536 8.32970 19.19906 8.83358 0.059240 0.028879 0.025149 3.38126 0.56784 8.83358 -0.059240 -0.028879 0.025149 3.04354 0.83817 20.35863 -0.076514 0.069794 0.021926 8.66742 18.92873 20.35863 0.076514 -0.069794 0.021926 7.30284 9.26677 16.73737 -0.009862 0.001066 -0.012761 4.40811 10.50013 16.73737 0.009862 -0.001066 -0.012761 4.28731 10.29868 12.30522 0.079672 -0.003632 -0.080975 7.42365 9.46822 12.30522 -0.079672 0.003632 -0.080975 5.18334 15.99355 9.45448 0.003894 -0.026625 -0.100090 6.52761 3.77335 9.45448 -0.003894 0.026625 -0.100090 6.66002 3.68334 19.82017 -0.052500 0.008017 -0.044474 5.05093 16.08356 19.82017 0.052500 -0.008017 -0.044474 4.18869 6.05277 17.54645 0.004924 -0.012762 0.023472 7.52226 13.71413 17.54645 -0.004924 0.012762 0.023472 7.84232 13.73048 11.57962 -0.033134 0.050413 -0.066769 3.86864 6.03641 11.57962 0.033134 -0.050413 -0.066769 8.50918 6.82871 6.71628 -0.056817 0.024603 -0.004969 3.20177 12.93819 6.71628 0.056817 -0.024603 -0.004969 9.78873 16.72828 14.27511 -0.029574 -0.023455 -0.002289 1.92222 3.03862 14.27511 0.029574 0.023455 -0.002289 3.96504 18.06617 6.24317 0.028274 -0.000919 0.015609 7.74592 1.70072 6.24317 -0.028274 0.000919 0.015609 3.18862 8.14629 14.53572 -0.017713 -0.016934 -0.033875 8.52233 11.62061 14.53572 0.017713 0.016934 -0.033875 4.60174 19.48498 6.50639 -0.007260 -0.028933 -0.029649 7.10921 0.28192 6.50639 0.007260 0.028933 -0.029649 3.58415 9.46455 15.27508 -0.021692 -0.018085 -0.010155 8.12681 10.30235 15.27508 0.021692 0.018085 -0.010155 7.93687 8.34893 6.35485 0.032720 -0.066131 0.015377 3.77408 11.41797 6.35485 -0.032720 0.066131 0.015377 9.16725 18.21353 14.44028 0.022959 0.052635 0.005322 2.54371 1.55336 14.44028 -0.022959 -0.052635 0.005322 8.33351 9.75026 6.92571 0.024745 -0.005562 0.013318 3.37745 10.01664 6.92571 -0.024745 0.005562 0.013318 9.39379 19.48582 15.35691 0.026668 0.015791 0.011047 2.31717 0.28108 15.35691 -0.026668 -0.015791 0.011047 8.71875 14.65755 8.89107 0.017303 -0.003781 -0.014149 2.99220 5.10935 8.89107 -0.017303 0.003781 -0.014149 3.31012 4.96057 20.27395 -0.039139 0.024603 0.017628 8.40083 14.80633 20.27395 0.039139 -0.024603 0.017628 7.74021 4.76073 16.89656 -0.012647 -0.005167 -0.001311 3.97074 15.00616 16.89656 0.012647 0.005167 -0.001311 4.34279 14.81689 11.99090 0.064353 -0.120657 -0.048844 7.36817 4.95001 11.99090 -0.064353 0.120657 -0.048844 8.03579 16.02444 8.51183 0.001131 0.015586 -0.009987 3.67516 3.74246 8.51183 -0.001131 -0.015586 -0.009987 4.44695 3.94190 20.74354 -0.024414 0.034649 -0.072938 7.26401 15.82500 20.74354 0.024414 -0.034649 -0.072938 6.84287 6.01333 16.52049 0.009899 -0.007074 0.008872 4.86809 13.75356 16.52049 -0.009899 0.007074 0.008872 5.11013 13.53813 12.54054 0.027672 -0.021576 0.009099 6.60082 6.22877 12.54054 -0.027672 0.021576 0.009099 3.41623 18.23792 12.49368 0.004869 -0.016999 -0.007909 8.29472 1.52898 12.49368 -0.004869 0.016999 -0.007909 8.96272 0.95919 17.03255 0.032667 -0.029783 0.066629 2.74823 18.80771 17.03255 -0.032667 0.029783 0.066629 2.31585 8.21578 20.36591 -0.015236 -0.043353 0.016149 9.39511 11.55112 20.36591 0.015236 0.043353 0.016149 10.09533 10.67459 9.02762 0.044384 0.046385 -0.009365 1.61562 9.09231 9.02762 -0.044384 -0.046385 -0.009365 4.05731 19.54659 13.16419 0.044012 0.011020 0.013851 7.65364 0.22030 13.16419 -0.044012 -0.011020 0.013851 7.61503 1.47777 16.49692 0.093428 0.026557 -0.005070 4.09592 18.28912 16.49692 -0.093428 -0.026557 -0.005070 3.59570 8.98320 20.79364 -0.031875 -0.018315 0.001037 8.11525 10.78370 20.79364 0.031875 0.018315 0.001037 8.99628 11.43584 8.30468 -0.024641 0.009889 0.006589 2.71468 8.33106 8.30468 0.024641 -0.009889 0.006589 7.44786 18.89230 9.13057 -0.062608 -0.018356 0.031143 4.26309 0.87460 9.13057 0.062608 0.018356 0.031143 3.67746 1.57268 20.28777 -0.022531 -0.015241 0.010479 8.03349 18.19422 20.28777 0.022531 0.015241 0.010479 6.43238 8.94942 17.08909 0.012440 0.018497 0.010588 5.27857 10.81748 17.08909 -0.012440 -0.018497 0.010588 4.69969 11.08433 12.72351 -0.008159 0.022288 -0.003254 7.01126 8.68256 12.72351 0.008159 -0.022288 -0.003254 8.61899 18.48658 8.21359 -0.014620 -0.014376 -0.002007 3.09196 1.28032 8.21359 0.014620 0.014376 -0.002007 2.19417 1.19589 20.77557 0.084355 -0.022932 -0.059081 9.51678 18.57101 20.77557 -0.084355 0.022932 -0.059081 7.72127 8.47995 16.33413 0.013504 -0.000390 -0.035906 3.98969 11.28694 16.33413 -0.013504 0.000390 -0.035906 3.85979 9.81107 13.06232 -0.005694 0.000353 0.030362 7.85116 9.95582 13.06232 0.005694 -0.000353 0.030362 4.87801 16.04445 8.51768 0.019567 -0.011060 0.065957 6.83294 3.72245 8.51768 -0.019567 0.011060 0.065957 7.21403 4.09431 20.50064 0.052121 0.020361 0.037583 4.49693 15.67259 20.50064 -0.052121 -0.020361 0.037583 3.93030 6.05946 16.60017 -0.001044 -0.019443 -0.027919 7.78065 13.70744 16.60017 0.001044 0.019443 -0.027919 7.90577 13.82207 12.56940 -0.003462 0.012208 0.074838 3.80518 5.94482 12.56940 0.003462 -0.012208 0.074838 5.10344 16.90241 9.82379 0.004658 0.042935 0.006286 6.60751 2.86449 9.82379 -0.004658 -0.042935 0.006286 7.12943 2.81369 19.61974 -0.001356 -0.015932 0.006251 4.58153 16.95321 19.61974 0.001356 0.015932 0.006251 4.30744 7.00331 17.82644 -0.034989 -0.005659 0.004176 7.40352 12.76358 17.82644 0.034989 0.005659 0.004176 8.24773 12.84972 11.38420 0.032568 -0.039680 -0.006367 3.46323 6.91717 11.38420 -0.032568 0.039680 -0.006367 8.20996 5.92068 6.45787 -0.010424 -0.011587 -0.006071 3.50099 13.84621 6.45787 0.010424 0.011587 -0.006071 9.29467 15.91329 14.54882 0.006690 0.034626 -0.016760 2.41628 3.85360 14.54882 -0.006690 -0.034626 -0.016760 9.49172 6.79114 6.81367 0.060204 0.003134 0.015881 2.21923 12.97576 6.81367 -0.060204 -0.003134 0.015881 10.66942 16.67685 14.73626 0.026721 -0.009479 0.025998 1.04154 3.09005 14.73626 -0.026721 0.009479 0.025998 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000004 0.018265 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9714256629 eV energy without entropy= -1371.9714256629 energy(sigma->0) = -1371.97142566 d Force = 0.3642165E-02[-0.120E-03, 0.740E-02] d Energy = 0.3780147E-02-0.138E-03 d Force =-0.4580758E+02[-0.458E+02,-0.458E+02] d Ewald =-0.4580758E+02-0.224E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.3972118E-02 (-0.6784406E-01) number of electron 1120.0000003 magnetization augmentation part 70.0282630 magnetization free energy = -0.135008856486E+04 energy without entropy= -0.135008856486E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1449600E-02 (-0.1567161E-02) number of electron 1120.0000003 magnetization augmentation part 70.0270883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9824 0.9824 free energy = -0.135009001446E+04 energy without entropy= -0.135009001446E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.6778649E-04 (-0.3392140E-04) number of electron 1120.0000003 magnetization augmentation part 70.0270883 magnetization free energy = -0.135008994668E+04 energy without entropy= -0.135008994668E+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 -39.4986 2 -39.4986 3 -38.0531 4 -38.0531 5 -39.1827 6 -39.1827 7 -37.6341 8 -37.6341 9 -37.9743 10 -37.9743 11 -37.1991 12 -37.1991 13 -36.9365 14 -36.9365 15 -38.5100 16 -38.5100 17 -41.8088 18 -43.7839 19 -43.3716 20 -41.9236 21 -42.3136 22 -42.3136 23 -41.1241 24 -41.1241 25 -42.1942 26 -42.1942 27 -41.1195 28 -41.1195 29 -40.9292 30 -40.9292 31 -42.6031 32 -42.6031 33 -98.1670 34 -98.1670 35 -97.3483 36 -97.3483 37 -96.4992 38 -96.4992 39 -98.9181 40 -98.9181 41 -98.3111 42 -98.3111 43 -96.3084 44 -96.3084 45 -96.9008 46 -96.9008 47 -98.1135 48 -98.1135 49 -97.1525 50 -97.1525 51 -96.3334 52 -96.3334 53 -96.5998 54 -96.5998 55 -95.9101 56 -95.9101 57 -95.8964 58 -95.8964 59 -95.6343 60 -95.6343 61 -94.3545 62 -94.3545 63 -97.2626 64 -97.2626 65 -77.8033 66 -77.8033 67 -76.1348 68 -76.1348 69 -76.4602 70 -76.4602 71 -77.8627 72 -77.8627 73 -77.8452 74 -77.8452 75 -76.8029 76 -76.8029 77 -76.3879 78 -76.3879 79 -78.3460 80 -78.3460 81 -77.6298 82 -77.6298 83 -76.8595 84 -76.8595 85 -76.1186 86 -76.1186 87 -78.4230 88 -78.4230 89 -77.6315 90 -77.6315 91 -77.0302 92 -77.0302 93 -75.7236 94 -75.7236 95 -78.6858 96 -78.6858 97 -78.1757 98 -78.1757 99 -75.6853 100 -75.6853 101 -76.6670 102 -76.6670 103 -77.6388 104 -77.6388 105 -77.9052 106 -77.9052 107 -76.1893 108 -76.1893 109 -76.4968 110 -76.4968 111 -77.8124 112 -77.8124 113 -77.7785 114 -77.7785 115 -76.9409 116 -76.9409 117 -76.2126 118 -76.2126 119 -78.5017 120 -78.5017 121 -77.6914 122 -77.6914 123 -75.7234 124 -75.7234 125 -76.2355 126 -76.2355 127 -77.4533 128 -77.4533 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206 -40.7830 207 -41.1135 208 -41.1135 209 -39.3647 210 -39.3647 211 -42.5732 212 -42.5732 213 -40.7066 214 -40.7066 215 -41.4476 216 -41.4476 217 -39.5216 218 -39.5216 219 -42.3681 220 -42.3681 221 -42.2203 222 -42.2203 223 -40.9661 224 -40.9661 225 -41.1529 226 -41.1529 227 -41.4824 228 -41.4824 229 -41.9208 230 -41.9208 231 -39.8040 232 -39.8040 233 -41.5045 234 -41.5045 235 -41.0501 236 -41.0501 237 -42.0899 238 -42.0899 239 -41.4680 240 -41.4680 241 -40.8772 242 -40.8772 243 -41.3535 244 -41.3535 245 -41.8875 246 -41.8875 247 -40.0828 248 -40.0828 249 -40.2719 250 -40.2719 251 -41.4446 252 -41.4446 253 -42.3943 254 -42.3943 255 -41.1956 256 -41.1956 257 -42.4122 258 -42.4122 259 -40.9248 260 -40.9248 E-fermi : -1.6226 XC(G=0): -5.0641 alpha+bet : -4.2727 Fermi energy: -1.6226305267 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2175 2.00000 2 -32.2175 2.00000 3 -31.9197 2.00000 4 -31.9196 2.00000 5 -31.2390 2.00000 6 -31.2390 2.00000 7 -30.7693 2.00000 8 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6.02485 6.48620 19.68584 -0.011783 0.060350 0.018832 5.68610 13.28070 19.68584 0.011783 -0.060350 0.018832 5.87152 13.35840 9.12891 0.003445 0.034991 0.011004 5.83943 6.40850 9.12891 -0.003445 -0.034991 0.011004 2.00662 16.28179 9.22656 0.029628 0.070456 -0.018043 9.70433 3.48511 9.22656 -0.029628 -0.070456 -0.018043 9.53885 3.47356 19.48392 0.010138 -0.017891 0.004286 2.17210 16.29334 19.48392 -0.010138 0.017891 0.004286 0.88461 6.51447 17.06763 0.007127 0.139068 0.006238 10.82634 13.25242 17.06763 -0.007127 -0.139068 0.006238 10.85906 13.24240 11.59393 -0.029128 -0.004967 0.014460 0.85189 6.52450 11.59393 0.029128 0.004967 0.014460 3.78010 19.04552 6.20687 0.030170 0.005877 -0.041346 7.93085 0.72138 6.20687 -0.030170 -0.005877 -0.041346 3.12201 9.12735 14.46724 -0.023273 0.021053 -0.002128 8.58894 10.63955 14.46724 0.023273 -0.021053 -0.002128 7.69994 9.32681 6.30117 -0.000870 0.066301 0.026064 4.01101 10.44009 6.30117 0.000870 -0.066301 0.026064 8.93306 19.19360 14.53173 0.038358 0.001661 0.009597 2.77789 0.57329 14.53173 -0.038358 -0.001661 0.009597 8.08879 15.33679 9.23386 -0.022135 0.007011 0.005911 3.62216 4.43011 9.23386 0.022135 -0.007011 0.005911 3.98172 4.25248 19.94686 0.048824 -0.042488 0.023647 7.72923 15.51442 19.94686 -0.048824 0.042488 0.023647 7.04528 5.38791 17.25130 -0.010898 0.031284 -0.017950 4.66567 14.37898 17.25130 0.010898 -0.031284 -0.017950 4.97481 14.06820 11.70487 -0.105128 0.125407 0.019122 6.73614 5.69869 11.70487 0.105128 -0.125407 0.019122 3.62348 19.19340 12.34432 0.022778 0.062807 -0.033248 8.08747 0.57349 12.34432 -0.022778 -0.062807 -0.033248 8.06494 0.64651 16.76176 0.015105 0.021918 -0.027307 3.64601 19.12038 16.76176 -0.015105 -0.021918 -0.027307 2.74879 9.10635 20.29170 0.017995 0.015657 -0.029743 8.96216 10.66055 20.29170 -0.017995 -0.015657 -0.029743 9.20547 10.52751 8.63383 -0.031573 -0.014946 -0.018793 2.50548 9.23939 8.63383 0.031573 0.014946 -0.018793 8.32904 19.19836 8.83418 0.055979 0.032396 0.034571 3.38191 0.56854 8.83418 -0.055979 -0.032396 0.034571 3.04293 0.83897 20.35796 -0.047589 0.065261 0.011253 8.66803 18.92792 20.35796 0.047589 -0.065261 0.011253 7.30267 9.26646 16.73724 -0.005279 0.009075 -0.012447 4.40828 10.50044 16.73724 0.005279 -0.009075 -0.012447 4.28786 10.29830 12.30570 0.069565 -0.002153 -0.086603 7.42309 9.46859 12.30570 -0.069565 0.002153 -0.086603 5.18478 15.99426 9.45388 -0.005132 -0.004493 -0.090792 6.52617 3.77264 9.45388 0.005132 0.004493 -0.090792 6.66004 3.68359 19.82030 -0.035418 -0.003012 -0.038229 5.05091 16.08330 19.82030 0.035418 0.003012 -0.038229 4.18927 6.05301 17.54648 0.002924 -0.015584 0.028184 7.52168 13.71389 17.54648 -0.002924 0.015584 0.028184 7.84210 13.73056 11.57955 -0.021372 0.044240 -0.056715 3.86885 6.03634 11.57955 0.021372 -0.044240 -0.056715 8.50969 6.82887 6.71720 -0.049851 0.022347 -0.004362 3.20127 12.93802 6.71720 0.049851 -0.022347 -0.004362 9.78843 16.72773 14.27525 -0.024285 -0.016931 -0.002053 1.92252 3.03917 14.27525 0.024285 0.016931 -0.002053 3.96597 18.06700 6.24342 0.023186 -0.001938 0.013538 7.74498 1.69989 6.24342 -0.023186 0.001938 0.013538 3.18656 8.14558 14.53607 -0.015358 -0.015049 -0.032268 8.52439 11.62132 14.53607 0.015358 0.015049 -0.032268 4.60186 19.48576 6.50511 -0.005683 -0.023359 -0.027978 7.10910 0.28114 6.50511 0.005683 0.023359 -0.027978 3.58317 9.46361 15.27593 -0.024090 -0.021508 -0.016163 8.12778 10.30328 15.27593 0.024090 0.021508 -0.016163 7.93779 8.34902 6.35638 0.027449 -0.059352 0.013160 3.77317 11.41788 6.35638 -0.027449 0.059352 0.013160 9.16754 18.21429 14.44066 0.022848 0.043712 0.002252 2.54341 1.55261 14.44066 -0.022848 -0.043712 0.002252 8.33384 9.75065 6.92697 0.018062 -0.006911 0.008275 3.37711 10.01624 6.92697 -0.018062 0.006911 0.008275 9.39469 19.48609 15.35672 0.024883 0.019309 0.012467 2.31626 0.28081 15.35672 -0.024883 -0.019309 0.012467 8.71883 14.65749 8.89091 0.015891 -0.001805 -0.013296 2.99212 5.10940 8.89091 -0.015891 0.001805 -0.013296 3.31036 4.96033 20.27415 -0.034414 0.020016 0.015424 8.40059 14.80657 20.27415 0.034414 -0.020016 0.015424 7.74022 4.76075 16.89599 -0.013912 -0.003754 0.000877 3.97073 15.00614 16.89599 0.013912 0.003754 0.000877 4.34250 14.81668 11.99059 0.061133 -0.114663 -0.044428 7.36845 4.95022 11.99059 -0.061133 0.114663 -0.044428 8.03587 16.02466 8.51173 0.001235 0.008618 -0.003273 3.67508 3.74224 8.51173 -0.001235 -0.008618 -0.003273 4.44802 3.94221 20.74306 -0.015255 0.028423 -0.055931 7.26293 15.82469 20.74306 0.015255 -0.028423 -0.055931 6.84305 6.01361 16.52063 0.009978 -0.007459 0.009897 4.86791 13.75329 16.52063 -0.009978 0.007459 0.009897 5.11051 13.53809 12.54022 0.025104 -0.017312 0.006006 6.60045 6.22880 12.54022 -0.025104 0.017312 0.006006 3.41711 18.23757 12.49371 0.004540 -0.013881 -0.006664 8.29385 1.52933 12.49371 -0.004540 0.013881 -0.006664 8.96575 0.95593 17.03632 0.028059 -0.025536 0.062638 2.74521 18.81096 17.03632 -0.028059 0.025536 0.062638 2.31468 8.21455 20.36448 0.004410 -0.029163 0.022421 9.39627 11.55235 20.36448 -0.004410 0.029163 0.022421 10.09656 10.67467 9.02880 0.039081 0.048121 -0.012125 1.61439 9.09222 9.02880 -0.039081 -0.048121 -0.012125 4.05615 19.54757 13.16437 0.044134 0.006833 0.012412 7.65480 0.21932 13.16437 -0.044134 -0.006833 0.012412 7.62135 1.47991 16.49708 0.096041 0.026679 -0.004643 4.08960 18.28699 16.49708 -0.096041 -0.026679 -0.004643 3.59588 8.98339 20.79321 -0.034760 -0.031146 0.002205 8.11507 10.78351 20.79321 0.034760 0.031146 0.002205 8.99841 11.43646 8.30451 -0.025469 0.013688 0.006524 2.71254 8.33044 8.30451 0.025469 -0.013688 0.006524 7.44694 18.89239 9.13182 -0.056749 -0.015045 0.031100 4.26401 0.87451 9.13182 0.056749 0.015045 0.031100 3.67675 1.57359 20.28751 -0.019371 -0.016436 0.008575 8.03420 18.19331 20.28751 0.019371 0.016436 0.008575 6.43223 8.94979 17.08932 0.009120 0.011837 0.009300 5.27873 10.81710 17.08932 -0.009120 -0.011837 0.009300 4.69759 11.08617 12.72334 -0.016641 0.004553 -0.000531 7.01336 8.68073 12.72334 0.016641 -0.004553 -0.000531 8.61609 18.48607 8.21317 -0.007821 -0.018775 -0.007109 3.09486 1.28083 8.21317 0.007821 0.018775 -0.007109 2.19468 1.19659 20.77514 0.057618 -0.016000 -0.047947 9.51627 18.57031 20.77514 -0.057618 0.016000 -0.047947 7.72096 8.48028 16.33276 0.010569 -0.004362 -0.035463 3.98999 11.28661 16.33276 -0.010569 0.004362 -0.035463 3.85896 9.80989 13.06198 0.007237 0.016564 0.024531 7.85199 9.95700 13.06198 -0.007237 -0.016564 0.024531 4.87721 16.04558 8.51798 0.019351 -0.014956 0.059429 6.83374 3.72131 8.51798 -0.019351 0.014956 0.059429 7.21627 4.09401 20.49952 0.045451 0.021132 0.033363 4.49468 15.67289 20.49952 -0.045451 -0.021132 0.033363 3.93112 6.05899 16.60004 -0.000600 -0.015594 -0.024455 7.77983 13.70791 16.60004 0.000600 0.015594 -0.024455 7.90515 13.82217 12.56959 -0.003603 0.011480 0.065687 3.80580 5.94473 12.56959 0.003603 -0.011480 0.065687 5.10490 16.90347 9.82337 0.006747 0.027398 0.003562 6.60605 2.86343 9.82337 -0.006747 -0.027398 0.003562 7.12917 2.81358 19.61971 -0.008921 -0.010237 0.004757 4.58178 16.95332 19.61971 0.008921 0.010237 0.004757 4.30774 7.00365 17.82666 -0.036239 -0.010477 -0.000922 7.40322 12.76324 17.82666 0.036239 0.010477 -0.000922 8.24762 12.84966 11.38433 0.030630 -0.034880 -0.005128 3.46333 6.91724 11.38433 -0.030630 0.034880 -0.005128 8.20976 5.92093 6.45867 -0.005835 -0.006093 -0.004951 3.50119 13.84597 6.45867 0.005835 0.006093 -0.004951 9.29451 15.91302 14.54931 0.003574 0.028747 -0.014720 2.41645 3.85388 14.54931 -0.003574 -0.028747 -0.014720 9.49250 6.79103 6.81452 0.049446 0.001408 0.013835 2.21846 12.97586 6.81452 -0.049446 -0.001408 0.013835 10.66932 16.67671 14.73625 0.023295 -0.010418 0.024340 1.04163 3.09018 14.73625 -0.023295 0.010418 0.024340 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000004 0.012526 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9772331058 eV energy without entropy= -1371.9772331058 energy(sigma->0) = -1371.97723311 d Force = 0.5682701E-02[ 0.493E-02, 0.643E-02] d Energy = 0.5807443E-02-0.125E-03 d Force =-0.2413241E+02[-0.241E+02,-0.241E+02] d Ewald =-0.2413241E+02-0.709E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005807 1 .order -0.005683 -0.006431 -0.004934 (g-gl).g = 0.669E-01 g.g = 0.576E-01 gl.gl = 0.379E-01 g(Force) = 0.576E-01 g(Stress)= 0.000E+00 ortho =-0.307E-03 gamma = 1.76596 trial = 0.11263 opt step = 0.45054 (harmonic = 0.48381) maximal distance =0.02525859 next E = -1371.985238 (d E = -0.01381) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3939270E-02 (-0.6072573E+00) number of electron 1119.9999985 magnetization augmentation part 70.0299409 magnetization free energy = -0.135008607519E+04 energy without entropy= -0.135008607519E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1226148E-01 (-0.1352835E-01) number of electron 1119.9999985 magnetization augmentation part 70.0266225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9941 0.9941 free energy = -0.135009833668E+04 energy without entropy= -0.135009833668E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.6111153E-03 (-0.3146233E-03) number of electron 1119.9999985 magnetization augmentation part 70.0287067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 1.0467 1.8264 free energy = -0.135009772556E+04 energy without entropy= -0.135009772556E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.9700125E-04 (-0.2194428E-03) number of electron 1119.9999985 magnetization augmentation part 70.0303552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 2.1079 0.9680 0.9680 free energy = -0.135009762856E+04 energy without entropy= -0.135009762856E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1061764E-04 (-0.3930354E-04) number of electron 1119.9999985 magnetization augmentation part 70.0303552 magnetization free energy = -0.135009761794E+04 energy without entropy= -0.135009761794E+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 -39.5010 2 -39.5010 3 -38.0539 4 -38.0539 5 -39.1792 6 -39.1792 7 -37.6360 8 -37.6360 9 -37.9762 10 -37.9762 11 -37.2109 12 -37.2109 13 -36.9427 14 -36.9427 15 -38.5125 16 -38.5125 17 -41.8127 18 -43.7833 19 -43.3859 20 -41.9247 21 -42.3134 22 -42.3134 23 -41.1234 24 -41.1234 25 -42.1926 26 -42.1926 27 -41.1216 28 -41.1216 29 -40.9280 30 -40.9280 31 -42.6118 32 -42.6118 33 -98.1660 34 -98.1660 35 -97.3469 36 -97.3469 37 -96.4967 38 -96.4967 39 -98.9204 40 -98.9204 41 -98.3089 42 -98.3089 43 -96.3111 44 -96.3111 45 -96.9007 46 -96.9007 47 -98.1231 48 -98.1231 49 -97.1534 50 -97.1534 51 -96.3410 52 -96.3410 53 -96.6050 54 -96.6050 55 -95.9127 56 -95.9127 57 -95.8940 58 -95.8940 59 -95.6412 60 -95.6412 61 -94.3546 62 -94.3546 63 -97.2711 64 -97.2711 65 -77.8012 66 -77.8012 67 -76.1431 68 -76.1431 69 -76.4476 70 -76.4476 71 -77.8802 72 -77.8802 73 -77.8448 74 -77.8448 75 -76.8084 76 -76.8084 77 -76.3892 78 -76.3892 79 -78.3494 80 -78.3494 81 -77.6337 82 -77.6337 83 -76.8559 84 -76.8559 85 -76.1322 86 -76.1322 87 -78.4378 88 -78.4378 89 -77.6329 90 -77.6329 91 -77.0305 92 -77.0305 93 -75.6950 94 -75.6950 95 -78.6885 96 -78.6885 97 -78.1767 98 -78.1767 99 -75.6696 100 -75.6696 101 -76.6615 102 -76.6615 103 -77.6508 104 -77.6508 105 -77.8948 106 -77.8948 107 -76.1949 108 -76.1949 109 -76.4958 110 -76.4958 111 -77.8201 112 -77.8201 113 -77.7776 114 -77.7776 115 -76.9360 116 -76.9360 117 -76.2132 118 -76.2132 119 -78.4897 120 -78.4897 121 -77.6934 122 -77.6934 123 -75.7409 124 -75.7409 125 -76.2568 126 -76.2568 127 -77.4568 128 -77.4568 129 -79.6508 130 -79.6508 131 -78.3220 132 -78.3220 133 -79.3773 134 -79.3773 135 -77.7118 136 -77.7118 137 -78.8086 138 -78.8086 139 -77.0834 140 -77.0834 141 -77.5647 142 -77.5647 143 -77.8219 144 -77.8219 145 -77.3368 146 -77.3368 147 -77.8442 148 -77.8442 149 -76.0590 150 -76.0590 151 -78.9731 152 -78.9731 153 -78.4867 154 -78.4867 155 -76.9286 156 -76.9286 157 -77.8245 158 -77.8245 159 -77.8394 160 -77.8394 161 -78.5229 162 -78.5229 163 -77.3316 164 -77.3316 165 -77.1510 166 -77.1510 167 -78.0591 168 -78.0591 169 -78.8814 170 -78.8814 171 -77.6394 172 -77.6394 173 -42.7033 174 -42.7033 175 -41.6930 176 -41.6930 177 -43.2834 178 -43.2834 179 -41.5444 180 -41.5444 181 -42.2618 182 -42.2618 183 -40.6416 184 -40.6416 185 -42.9286 186 -42.9286 187 -41.1324 188 -41.1324 189 -42.3742 190 -42.3742 191 -39.5252 192 -39.5252 193 -40.7183 194 -40.7183 195 -40.8079 196 -40.8079 197 -42.0329 198 -42.0329 199 -41.1911 200 -41.1911 201 -41.3112 202 -41.3112 203 -41.1408 204 -41.1408 205 -40.7826 206 -40.7826 207 -41.0931 208 -41.0931 209 -39.3244 210 -39.3244 211 -42.5708 212 -42.5708 213 -40.7049 214 -40.7049 215 -41.4341 216 -41.4341 217 -39.4885 218 -39.4885 219 -42.3723 220 -42.3723 221 -42.2028 222 -42.2028 223 -40.9686 224 -40.9686 225 -41.1639 226 -41.1639 227 -41.4565 228 -41.4565 229 -41.9182 230 -41.9182 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15.51513 19.94714 0.000147 0.011939 -0.029000 7.04698 5.38902 17.25169 -0.000378 0.031534 -0.025798 4.66397 14.37787 17.25169 0.000378 -0.031534 -0.025798 4.97509 14.06959 11.70461 -0.082632 0.091841 0.007728 6.73586 5.69731 11.70461 0.082632 -0.091841 0.007728 3.62294 19.19324 12.34431 0.026057 0.053564 -0.033043 8.08802 0.57366 12.34431 -0.026057 -0.053564 -0.033043 8.07283 0.64697 16.76316 0.022780 0.021042 -0.015280 3.63813 19.11993 16.76316 -0.022780 -0.021042 -0.015280 2.74853 9.10268 20.29099 -0.012166 0.034839 -0.090704 8.96242 10.66422 20.29099 0.012166 -0.034839 -0.090704 9.20909 10.52968 8.63559 -0.020292 -0.023544 -0.015544 2.50186 9.23721 8.63559 0.020292 0.023544 -0.015544 8.32707 19.19628 8.83600 0.022741 0.023966 0.035505 3.38388 0.57062 8.83600 -0.022741 -0.023966 0.035505 3.04110 0.84139 20.35593 0.036002 0.037638 -0.012863 8.66985 18.92550 20.35593 -0.036002 -0.037638 -0.012863 7.30215 9.26553 16.73684 0.009185 0.040988 -0.016451 4.40880 10.50136 16.73684 -0.009185 -0.040988 -0.016451 4.28953 10.29719 12.30713 0.047610 -0.001387 -0.082782 7.42142 9.46971 12.30713 -0.047610 0.001387 -0.082782 5.18909 15.99640 9.45206 -0.010785 0.064021 -0.061815 6.52186 3.77049 9.45206 0.010785 -0.064021 -0.061815 6.66012 3.68435 19.82068 0.010540 -0.032347 -0.022429 5.05083 16.08255 19.82068 -0.010540 0.032347 -0.022429 4.19101 6.05371 17.54657 -0.004034 -0.009285 0.020959 7.51994 13.71318 17.54657 0.004034 0.009285 0.020959 7.84146 13.73078 11.57934 -0.008950 0.023812 -0.027550 3.86950 6.03612 11.57934 0.008950 -0.023812 -0.027550 8.51121 6.82937 6.71993 -0.041928 0.012893 0.002028 3.19974 12.93753 6.71993 0.041928 -0.012893 0.002028 9.78754 16.72608 14.27566 0.003458 0.015320 -0.001907 1.92341 3.04081 14.27566 -0.003458 -0.015320 -0.001907 3.96879 18.06950 6.24419 0.008335 -0.004263 0.006808 7.74216 1.69740 6.24419 -0.008335 0.004263 0.006808 3.18037 8.14343 14.53712 -0.010412 -0.011280 -0.025975 8.53058 11.62346 14.53712 0.010412 0.011280 -0.025975 4.60220 19.48808 6.50127 0.000781 -0.004834 -0.025276 7.10875 0.27881 6.50127 -0.000781 0.004834 -0.025276 3.58023 9.46081 15.27849 -0.033292 -0.032534 -0.033591 8.13072 10.30609 15.27849 0.033292 0.032534 -0.033591 7.94053 8.34930 6.36099 0.011417 -0.036592 0.008163 3.77042 11.41760 6.36099 -0.011417 0.036592 0.008163 9.16842 18.21656 14.44179 0.023481 0.017323 -0.006534 2.54253 1.55034 14.44179 -0.023481 -0.017323 -0.006534 8.33486 9.75185 6.93077 -0.004028 -0.011531 -0.008008 3.37610 10.01505 6.93077 0.004028 0.011531 -0.008008 9.39741 19.48690 15.35616 0.022460 0.030698 0.017283 2.31354 0.28000 15.35616 -0.022460 -0.030698 0.017283 8.71907 14.65733 8.89043 0.011165 0.004251 -0.010556 2.99188 5.10957 8.89043 -0.011165 -0.004251 -0.010556 3.31111 4.95961 20.27476 -0.019942 0.006772 0.009886 8.39985 14.80729 20.27476 0.019942 -0.006772 0.009886 7.74026 4.76082 16.89426 -0.017958 0.000904 0.007955 3.97069 15.00608 16.89426 0.017958 -0.000904 0.007955 4.34165 14.81605 11.98966 0.050672 -0.096396 -0.030703 7.36930 4.95085 11.98966 -0.050672 0.096396 -0.030703 8.03610 16.02533 8.51144 0.001047 -0.012940 0.017661 3.67485 3.74157 8.51144 -0.001047 0.012940 0.017661 4.45124 3.94313 20.74163 0.015032 0.008940 -0.001476 7.25971 15.82376 20.74163 -0.015032 -0.008940 -0.001476 6.84359 6.01445 16.52105 0.011057 -0.008115 0.013769 4.86736 13.75245 16.52105 -0.011057 0.008115 0.013769 5.11163 13.53799 12.53927 0.017209 -0.003248 -0.003589 6.59932 6.22890 12.53927 -0.017209 0.003248 -0.003589 3.41972 18.23650 12.49378 0.004300 -0.003738 -0.003136 8.29123 1.53039 12.49378 -0.004300 0.003738 -0.003136 8.97481 0.94616 17.04765 0.014645 -0.015497 0.052726 2.73614 18.82074 17.04765 -0.014645 0.015497 0.052726 2.31119 8.21086 20.36020 0.065527 0.020566 0.039995 9.39976 11.55603 20.36020 -0.065527 -0.020566 0.039995 10.10024 10.67494 9.03233 0.022207 0.052046 -0.020053 1.61071 9.09196 9.03233 -0.022207 -0.052046 -0.020053 4.05268 19.55051 13.16488 0.043295 -0.005670 0.007507 7.65827 0.21638 13.16488 -0.043295 0.005670 0.007507 7.64029 1.48630 16.49758 0.114185 0.017004 0.000848 4.07066 18.28059 16.49758 -0.114185 -0.017004 0.000848 3.59642 8.98396 20.79193 -0.048021 -0.069448 0.001663 8.11453 10.78294 20.79193 0.048021 0.069448 0.001663 9.00482 11.43832 8.30400 -0.026669 0.022867 0.007613 2.70613 8.32858 8.30400 0.026669 -0.022867 0.007613 7.44419 18.89266 9.13560 -0.039021 -0.003748 0.031838 4.26676 0.87424 9.13560 0.039021 0.003748 0.031838 3.67462 1.57630 20.28674 -0.011423 -0.018957 0.002471 8.03633 18.19059 20.28674 0.011423 0.018957 0.002471 6.43176 8.95092 17.09002 -0.005396 -0.009121 0.008074 5.27919 10.81597 17.09002 0.005396 0.009121 0.008074 4.69129 11.09166 12.72284 -0.044158 -0.055199 0.004585 7.01966 8.67524 12.72284 0.044158 0.055199 0.004585 8.60740 18.48454 8.21189 0.010064 -0.029585 -0.018823 3.10355 1.28236 8.21189 -0.010064 0.029585 -0.018823 2.19621 1.19868 20.77387 -0.024102 0.005475 -0.014709 9.51475 18.56822 20.77387 0.024102 -0.005475 -0.014709 7.72006 8.48127 16.32867 0.002892 -0.017546 -0.035343 3.99090 11.28563 16.32867 -0.002892 0.017546 -0.035343 3.85645 9.80636 13.06097 0.049543 0.066711 0.002860 7.85450 9.96054 13.06097 -0.049543 -0.066711 0.002860 4.87482 16.04898 8.51888 0.020120 -0.025266 0.041227 6.83613 3.71792 8.51888 -0.020120 0.025266 0.041227 7.22301 4.09310 20.49617 0.024474 0.022348 0.018761 4.48794 15.67380 20.49617 -0.024474 -0.022348 0.018761 3.93356 6.05757 16.59968 0.002787 -0.003747 -0.012665 7.77739 13.70932 16.59968 -0.002787 0.003747 -0.012665 7.90329 13.82245 12.57017 -0.004559 0.009438 0.037485 3.80766 5.94445 12.57017 0.004559 -0.009438 0.037485 5.10928 16.90665 9.82212 0.015432 -0.018071 -0.005801 6.60168 2.86025 9.82212 -0.015432 0.018071 -0.005801 7.12841 2.81326 19.61964 -0.031917 0.007234 0.000876 4.58255 16.95364 19.61964 0.031917 -0.007234 0.000876 4.30864 7.00466 17.82732 -0.038500 -0.022645 -0.014764 7.40231 12.76223 17.82732 0.038500 0.022645 -0.014764 8.24731 12.84948 11.38474 0.023637 -0.019175 -0.001431 3.46364 6.91742 11.38474 -0.023637 0.019175 -0.001431 8.20914 5.92166 6.46105 0.008013 0.009803 -0.000117 3.50181 13.84523 6.46105 -0.008013 -0.009803 -0.000117 9.29402 15.91220 14.55078 -0.006099 0.012524 -0.009093 2.41693 3.85470 14.55078 0.006099 -0.012524 -0.009093 9.49481 6.79071 6.81705 0.018897 -0.003887 0.008749 2.21614 12.97619 6.81705 -0.018897 0.003887 0.008749 10.66902 16.67631 14.73619 0.010705 -0.013076 0.017769 1.04193 3.09059 14.73619 -0.010705 0.013076 0.017769 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000004 -0.035793 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9861326941 eV energy without entropy= -1371.9861326941 energy(sigma->0) = -1371.98613269 d Force = 0.8852961E-02[ 0.290E-02, 0.148E-01] d Energy = 0.8899588E-02-0.466E-04 d Force =-0.7240134E+02[-0.724E+02,-0.724E+02] d Ewald =-0.7240129E+02-0.411E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.7033861E-03 (-0.3621482E-01) number of electron 1119.9999979 magnetization augmentation part 70.0297350 magnetization free energy = -0.135009692517E+04 energy without entropy= -0.135009692517E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.7810458E-03 (-0.8466621E-03) number of electron 1119.9999979 magnetization augmentation part 70.0286947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0056 1.0056 free energy = -0.135009770622E+04 energy without entropy= -0.135009770622E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.3652324E-04 (-0.1780215E-04) number of electron 1119.9999979 magnetization augmentation part 70.0286947 magnetization free energy = -0.135009766970E+04 energy without entropy= -0.135009766970E+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 -38.0542 4 -38.0542 5 -39.1789 6 -39.1789 7 -37.6370 8 -37.6370 9 -37.9770 10 -37.9770 11 -37.2138 12 -37.2138 13 -36.9440 14 -36.9440 15 -38.5135 16 -38.5135 17 -41.8135 18 -43.7839 19 -43.3889 20 -41.9254 21 -42.3137 22 -42.3137 23 -41.1234 24 -41.1234 25 -42.1921 26 -42.1921 27 -41.1222 28 -41.1222 29 -40.9271 30 -40.9271 31 -42.6140 32 -42.6140 33 -98.1671 34 -98.1671 35 -97.3472 36 -97.3472 37 -96.4950 38 -96.4950 39 -98.9217 40 -98.9217 41 -98.3083 42 -98.3083 43 -96.3126 44 -96.3126 45 -96.9016 46 -96.9016 47 -98.1259 48 -98.1259 49 -97.1537 50 -97.1537 51 -96.3430 52 -96.3430 53 -96.6062 54 -96.6062 55 -95.9132 56 -95.9132 57 -95.8941 58 -95.8941 59 -95.6433 60 -95.6433 61 -94.3546 62 -94.3546 63 -97.2735 64 -97.2735 65 -77.7998 66 -77.7998 67 -76.1484 68 -76.1484 69 -76.4464 70 -76.4464 71 -77.8855 72 -77.8855 73 -77.8460 74 -77.8460 75 -76.8101 76 -76.8101 77 -76.3905 78 -76.3905 79 -78.3511 80 -78.3511 81 -77.6358 82 -77.6358 83 -76.8540 84 -76.8540 85 -76.1363 86 -76.1363 87 -78.4423 88 -78.4423 89 -77.6340 90 -77.6340 91 -77.0307 92 -77.0307 93 -75.6873 94 -75.6873 95 -78.6890 96 -78.6890 97 -78.1755 98 -78.1755 99 -75.6656 100 -75.6656 101 -76.6601 102 -76.6601 103 -77.6543 104 -77.6543 105 -77.8938 106 -77.8938 107 -76.1973 108 -76.1973 109 -76.4970 110 -76.4970 111 -77.8217 112 -77.8217 113 -77.7772 114 -77.7772 115 -76.9360 116 -76.9360 117 -76.2114 118 -76.2114 119 -78.4876 120 -78.4876 121 -77.6942 122 -77.6942 123 -75.7444 124 -75.7444 125 -76.2608 126 -76.2608 127 -77.4581 128 -77.4581 129 -79.6533 130 -79.6533 131 -78.3229 132 -78.3229 133 -79.3771 134 -79.3771 135 -77.7146 136 -77.7146 137 -78.8105 138 -78.8105 139 -77.0825 140 -77.0825 141 -77.5652 142 -77.5652 143 -77.8214 144 -77.8214 145 -77.3370 146 -77.3370 147 -77.8411 148 -77.8411 149 -76.0490 150 -76.0490 151 -78.9742 152 -78.9742 153 -78.4844 154 -78.4844 155 -76.9290 156 -76.9290 157 -77.8270 158 -77.8270 159 -77.8356 160 -77.8356 161 -78.5225 162 -78.5225 163 -77.3325 164 -77.3325 165 -77.1516 166 -77.1516 167 -78.0606 168 -78.0606 169 -78.8826 170 -78.8826 171 -77.6390 172 -77.6390 173 -42.7043 174 -42.7043 175 -41.6944 176 -41.6944 177 -43.2861 178 -43.2861 179 -41.5441 180 -41.5441 181 -42.2596 182 -42.2596 183 -40.6458 184 -40.6458 185 -42.9292 186 -42.9292 187 -41.1345 188 -41.1345 189 -42.3754 190 -42.3754 191 -39.5217 192 -39.5217 193 -40.7184 194 -40.7184 195 -40.8100 196 -40.8100 197 -42.0324 198 -42.0324 199 -41.1947 200 -41.1947 201 -41.3118 202 -41.3118 203 -41.1394 204 -41.1394 205 -40.7822 206 -40.7822 207 -41.0928 208 -41.0928 209 -39.3156 210 -39.3156 211 -42.5732 212 -42.5732 213 -40.7042 214 -40.7042 215 -41.4283 216 -41.4283 217 -39.4801 218 -39.4801 219 -42.3741 220 -42.3741 221 -42.2007 222 -42.2007 223 -40.9695 224 -40.9695 225 -41.1664 226 -41.1664 227 -41.4504 228 -41.4504 229 -41.9174 230 -41.9174 231 -39.8350 232 -39.8350 233 -41.5157 234 -41.5157 235 -41.0292 236 -41.0292 237 -42.0945 238 -42.0945 239 -41.4610 240 -41.4610 241 -40.8810 242 -40.8810 243 -41.3513 244 -41.3513 245 -41.8693 246 -41.8693 247 -40.0838 248 -40.0838 249 -40.2741 250 -40.2741 251 -41.4478 252 -41.4478 253 -42.3900 254 -42.3900 255 -41.2072 256 -41.2072 257 -42.4030 258 -42.4030 259 -40.9262 260 -40.9262 E-fermi : -1.6294 XC(G=0): -5.0660 alpha+bet : -4.2727 Fermi energy: -1.6293741918 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2207 2.00000 2 -32.2207 2.00000 3 -31.9164 2.00000 4 -31.9164 2.00000 5 -31.2426 2.00000 6 -31.2426 2.00000 7 -30.7704 2.00000 8 -30.7704 2.00000 9 -30.7116 2.00000 10 -30.7116 2.00000 11 -30.3708 2.00000 12 -30.3708 2.00000 13 -29.9377 2.00000 14 -29.9377 2.00000 15 -29.6768 2.00000 16 -29.6768 2.00000 17 -27.3788 2.00000 18 -27.3347 2.00000 19 -26.7191 2.00000 20 -26.6743 2.00000 21 -26.6007 2.00000 22 -26.5510 2.00000 23 -26.5414 2.00000 24 -26.4776 2.00000 25 -25.7767 2.00000 26 -25.7092 2.00000 27 -25.3072 2.00000 28 -25.2354 2.00000 29 -24.8545 2.00000 30 -24.7941 2.00000 31 -24.7031 2.00000 32 -24.6587 2.00000 33 -24.2225 2.00000 34 -24.1981 2.00000 35 -24.0660 2.00000 36 -24.0343 2.00000 37 -23.7289 2.00000 38 -23.6009 2.00000 39 -23.4476 2.00000 40 -23.4453 2.00000 41 -23.3935 2.00000 42 -23.3848 2.00000 43 -23.2746 2.00000 44 -23.2530 2.00000 45 -23.2217 2.00000 46 -23.1836 2.00000 47 -23.1711 2.00000 48 -23.1280 2.00000 49 -23.1174 2.00000 50 -23.1101 2.00000 51 -23.0459 2.00000 52 -23.0459 2.00000 53 -22.9936 2.00000 54 -22.9767 2.00000 55 -22.7696 2.00000 56 -22.7667 2.00000 57 -22.6722 2.00000 58 -22.6308 2.00000 59 -22.5835 2.00000 60 -22.5657 2.00000 61 -22.5416 2.00000 62 -22.5291 2.00000 63 -22.5145 2.00000 64 -22.4747 2.00000 65 -22.4518 2.00000 66 -22.4313 2.00000 67 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18.92491 20.35544 -0.059552 -0.030209 -0.017743 7.30202 9.26531 16.73674 0.011673 0.044431 -0.018752 4.40893 10.50159 16.73674 -0.011673 -0.044431 -0.018752 4.28994 10.29692 12.30748 0.041902 -0.001001 -0.083944 7.42101 9.46998 12.30748 -0.041902 0.001001 -0.083944 5.19014 15.99693 9.45162 -0.011286 0.075168 -0.055835 6.52081 3.76997 9.45162 0.011286 -0.075168 -0.055835 6.66014 3.68453 19.82078 0.022166 -0.037762 -0.017307 5.05082 16.08236 19.82078 -0.022166 0.037762 -0.017307 4.19144 6.05389 17.54659 -0.005676 -0.012870 0.021832 7.51951 13.71301 17.54659 0.005676 0.012870 0.021832 7.84130 13.73084 11.57928 -0.005601 0.019734 -0.020723 3.86965 6.03606 11.57928 0.005601 -0.019734 -0.020723 8.51158 6.82949 6.72059 -0.035823 0.006209 -0.001079 3.19937 12.93741 6.72059 0.035823 -0.006209 -0.001079 9.78732 16.72568 14.27576 0.007148 0.020357 -0.001770 1.92363 3.04122 14.27576 -0.007148 -0.020357 -0.001770 3.96948 18.07011 6.24437 0.004474 -0.004721 0.005342 7.74148 1.69679 6.24437 -0.004474 0.004721 0.005342 3.17886 8.14291 14.53737 -0.008805 -0.009585 -0.024528 8.53209 11.62399 14.53737 0.008805 0.009585 -0.024528 4.60228 19.48865 6.50033 0.002052 -0.000777 -0.024149 7.10867 0.27825 6.50033 -0.002052 0.000777 -0.024149 3.57951 9.46012 15.27912 -0.035163 -0.034880 -0.037669 8.13144 10.30678 15.27912 0.035163 0.034880 -0.037669 7.94120 8.34937 6.36211 0.007487 -0.031698 0.006629 3.76976 11.41753 6.36211 -0.007487 0.031698 0.006629 9.16864 18.21711 14.44206 0.023397 0.011027 -0.008643 2.54231 1.54978 14.44206 -0.023397 -0.011027 -0.008643 8.33510 9.75214 6.93169 -0.008949 -0.012807 -0.011649 3.37585 10.01476 6.93169 0.008949 0.012807 -0.011649 9.39808 19.48710 15.35602 0.021378 0.033338 0.018321 2.31287 0.27980 15.35602 -0.021378 -0.033338 0.018321 8.71913 14.65729 8.89031 0.009964 0.005903 -0.009749 2.99182 5.10961 8.89031 -0.009964 -0.005903 -0.009749 3.31129 4.95944 20.27491 -0.016625 0.003810 0.008605 8.39967 14.80746 20.27491 0.016625 -0.003810 0.008605 7.74027 4.76083 16.89384 -0.019081 0.002064 0.009713 3.97069 15.00606 16.89384 0.019081 -0.002064 0.009713 4.34144 14.81589 11.98943 0.048323 -0.092175 -0.027406 7.36951 4.95100 11.98943 -0.048323 0.092175 -0.027406 8.03616 16.02549 8.51137 0.001064 -0.017934 0.022613 3.67479 3.74141 8.51137 -0.001064 0.017934 0.022613 4.45203 3.94336 20.74129 0.021622 0.004561 0.010940 7.25893 15.82354 20.74129 -0.021622 -0.004561 0.010940 6.84372 6.01465 16.52115 0.010902 -0.008248 0.014490 4.86723 13.75224 16.52115 -0.010902 0.008248 0.014490 5.11191 13.53797 12.53903 0.015304 0.000010 -0.005826 6.59904 6.22893 12.53903 -0.015304 -0.000010 -0.005826 3.42036 18.23625 12.49380 0.004174 -0.001236 -0.002212 8.29059 1.53065 12.49380 -0.004174 0.001236 -0.002212 8.97702 0.94378 17.05041 0.009764 -0.012328 0.049346 2.73393 18.82312 17.05041 -0.009764 0.012328 0.049346 2.31034 8.20996 20.35916 0.079916 0.031694 0.044814 9.40061 11.55693 20.35916 -0.079916 -0.031694 0.044814 10.10114 10.67500 9.03319 0.018305 0.053336 -0.022137 1.60982 9.09190 9.03319 -0.018305 -0.053336 -0.022137 4.05183 19.55123 13.16501 0.043192 -0.008996 0.006216 7.65912 0.21567 13.16501 -0.043192 0.008996 0.006216 7.64491 1.48787 16.49770 0.117355 0.016154 0.001741 4.06604 18.27903 16.49770 -0.117355 -0.016154 0.001741 3.59655 8.98410 20.79162 -0.049849 -0.078728 0.002746 8.11440 10.78280 20.79162 0.049849 0.078728 0.002746 9.00639 11.43877 8.30388 -0.027197 0.026046 0.007529 2.70457 8.32813 8.30388 0.027197 -0.026046 0.007529 7.44352 18.89273 9.13652 -0.034531 -0.001363 0.031409 4.26743 0.87417 9.13652 0.034531 0.001363 0.031409 3.67410 1.57697 20.28655 -0.009176 -0.019328 0.001292 8.03685 18.18993 20.28655 0.009176 0.019328 0.001292 6.43165 8.95120 17.09019 -0.008035 -0.014041 0.007482 5.27930 10.81570 17.09019 0.008035 0.014041 0.007482 4.68976 11.09300 12.72272 -0.050358 -0.068789 0.006425 7.02120 8.67390 12.72272 0.050358 0.068789 0.006425 8.60528 18.48416 8.21158 0.014782 -0.032551 -0.022130 3.10568 1.28274 8.21158 -0.014782 0.032551 -0.022130 2.19658 1.19919 20.77355 -0.043946 0.010740 -0.006194 9.51437 18.56771 20.77355 0.043946 -0.010740 -0.006194 7.71984 8.48151 16.32767 0.000651 -0.020054 -0.034685 3.99112 11.28539 16.32767 -0.000651 0.020054 -0.034685 3.85584 9.80549 13.06072 0.058888 0.078455 -0.001073 7.85511 9.96140 13.06072 -0.058888 -0.078455 -0.001073 4.87424 16.04980 8.51910 0.020043 -0.027905 0.037132 6.83672 3.71709 8.51910 -0.020043 0.027905 0.037132 7.22466 4.09288 20.49535 0.019036 0.022828 0.015402 4.48630 15.67402 20.49535 -0.019036 -0.022828 0.015402 3.93416 6.05723 16.59959 0.003316 -0.000903 -0.010173 7.77680 13.70967 16.59959 -0.003316 0.000903 -0.010173 7.90283 13.82252 12.57031 -0.004726 0.008967 0.030886 3.80812 5.94438 12.57031 0.004726 -0.008967 0.030886 5.11035 16.90742 9.82181 0.017111 -0.028969 -0.007601 6.60061 2.85947 9.82181 -0.017111 0.028969 -0.007601 7.12822 2.81318 19.61963 -0.037412 0.011431 0.000053 4.58273 16.95372 19.61963 0.037412 -0.011431 0.000053 4.30886 7.00491 17.82748 -0.039092 -0.025232 -0.017804 7.40209 12.76199 17.82748 0.039092 0.025232 -0.017804 8.24723 12.84944 11.38484 0.022022 -0.015495 -0.000467 3.46372 6.91746 11.38484 -0.022022 0.015495 -0.000467 8.20900 5.92184 6.46163 0.011302 0.013655 0.000887 3.50196 13.84505 6.46163 -0.011302 -0.013655 0.000887 9.29390 15.91200 14.55114 -0.008475 0.008121 -0.007419 2.41705 3.85490 14.55114 0.008475 -0.008121 -0.007419 9.49538 6.79063 6.81767 0.010877 -0.005166 0.007255 2.21558 12.97626 6.81767 -0.010877 0.005166 0.007255 10.66895 16.67621 14.73618 0.008397 -0.013774 0.016700 1.04200 3.09069 14.73618 -0.008397 0.013774 0.016700 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000004 -0.067412 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9864530179 eV energy without entropy= -1371.9864530179 energy(sigma->0) = -1371.98645302 d Force = 0.3126437E-03[-0.833E-04, 0.709E-03] d Energy = 0.3203238E-03-0.768E-05 d Force =-0.1766954E+02[-0.177E+02,-0.177E+02] d Ewald =-0.1766954E+02-0.115E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.4595754E-02 (-0.6098857E-01) number of electron 1119.9999972 magnetization augmentation part 70.0317855 magnetization free energy = -0.135010230197E+04 energy without entropy= -0.135010230197E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1273693E-02 (-0.1455504E-02) number of electron 1119.9999972 magnetization augmentation part 70.0298492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0500 1.0500 free energy = -0.135010357567E+04 energy without entropy= -0.135010357567E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.8070563E-04 (-0.4184842E-04) number of electron 1119.9999972 magnetization augmentation part 70.0298492 magnetization free energy = -0.135010349496E+04 energy without entropy= -0.135010349496E+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 -39.5027 2 -39.5027 3 -38.0547 4 -38.0547 5 -39.1769 6 -39.1769 7 -37.6378 8 -37.6378 9 -37.9780 10 -37.9780 11 -37.2163 12 -37.2163 13 -36.9445 14 -36.9445 15 -38.5152 16 -38.5152 17 -41.8158 18 -43.7845 19 -43.3861 20 -41.9242 21 -42.3162 22 -42.3162 23 -41.1243 24 -41.1243 25 -42.1931 26 -42.1931 27 -41.1239 28 -41.1239 29 -40.9256 30 -40.9256 31 -42.6154 32 -42.6154 33 -98.1680 34 -98.1680 35 -97.3472 36 -97.3472 37 -96.4930 38 -96.4930 39 -98.9224 40 -98.9224 41 -98.3071 42 -98.3071 43 -96.3153 44 -96.3153 45 -96.9011 46 -96.9011 47 -98.1281 48 -98.1281 49 -97.1523 50 -97.1523 51 -96.3468 52 -96.3468 53 -96.6063 54 -96.6063 55 -95.9146 56 -95.9146 57 -95.8915 58 -95.8915 59 -95.6458 60 -95.6458 61 -94.3552 62 -94.3552 63 -97.2767 64 -97.2767 65 -77.8013 66 -77.8013 67 -76.1554 68 -76.1554 69 -76.4432 70 -76.4432 71 -77.8882 72 -77.8882 73 -77.8487 74 -77.8487 75 -76.8124 76 -76.8124 77 -76.3920 78 -76.3920 79 -78.3489 80 -78.3489 81 -77.6408 82 -77.6408 83 -76.8530 84 -76.8530 85 -76.1258 86 -76.1258 87 -78.4431 88 -78.4431 89 -77.6342 90 -77.6342 91 -77.0324 92 -77.0324 93 -75.6918 94 -75.6918 95 -78.6904 96 -78.6904 97 -78.1585 98 -78.1585 99 -75.6679 100 -75.6679 101 -76.6608 102 -76.6608 103 -77.6532 104 -77.6532 105 -77.9026 106 -77.9026 107 -76.2031 108 -76.2031 109 -76.4996 110 -76.4996 111 -77.8262 112 -77.8262 113 -77.7752 114 -77.7752 115 -76.9333 116 -76.9333 117 -76.2073 118 -76.2073 119 -78.4910 120 -78.4910 121 -77.6965 122 -77.6965 123 -75.7405 124 -75.7405 125 -76.2600 126 -76.2600 127 -77.4617 128 -77.4617 129 -79.6526 130 -79.6526 131 -78.3241 132 -78.3241 133 -79.3757 134 -79.3757 135 -77.7181 136 -77.7181 137 -78.8133 138 -78.8133 139 -77.0807 140 -77.0807 141 -77.5665 142 -77.5665 143 -77.8268 144 -77.8268 145 -77.3376 146 -77.3376 147 -77.8387 148 -77.8387 149 -76.0470 150 -76.0470 151 -78.9730 152 -78.9730 153 -78.4808 154 -78.4808 155 -76.9284 156 -76.9284 157 -77.8252 158 -77.8252 159 -77.8365 160 -77.8365 161 -78.5242 162 -78.5242 163 -77.3347 164 -77.3347 165 -77.1549 166 -77.1549 167 -78.0623 168 -78.0623 169 -78.8846 170 -78.8846 171 -77.6398 172 -77.6398 173 -42.7073 174 -42.7073 175 -41.6905 176 -41.6905 177 -43.2898 178 -43.2898 179 -41.5518 180 -41.5518 181 -42.2498 182 -42.2498 183 -40.6508 184 -40.6508 185 -42.9400 186 -42.9400 187 -41.1377 188 -41.1377 189 -42.3749 190 -42.3749 191 -39.5155 192 -39.5155 193 -40.7198 194 -40.7198 195 -40.8370 196 -40.8370 197 -42.0406 198 -42.0406 199 -41.1903 200 -41.1903 201 -41.3203 202 -41.3203 203 -41.1361 204 -41.1361 205 -40.7746 206 -40.7746 207 -41.0896 208 -41.0896 209 -39.3125 210 -39.3125 211 -42.5667 212 -42.5667 213 -40.7016 214 -40.7016 215 -41.4302 216 -41.4302 217 -39.4719 218 -39.4719 219 -42.3692 220 -42.3692 221 -42.1896 222 -42.1896 223 -40.9806 224 -40.9806 225 -41.1609 226 -41.1609 227 -41.4519 228 -41.4519 229 -41.9052 230 -41.9052 231 -39.8332 232 -39.8332 233 -41.5086 234 -41.5086 235 -41.0247 236 -41.0247 237 -42.1094 238 -42.1094 239 -41.4541 240 -41.4541 241 -40.8793 242 -40.8793 243 -41.3452 244 -41.3452 245 -41.8773 246 -41.8773 247 -40.0929 248 -40.0929 249 -40.2789 250 -40.2789 251 -41.4442 252 -41.4442 253 -42.3919 254 -42.3919 255 -41.2085 256 -41.2085 257 -42.3959 258 -42.3959 259 -40.9254 260 -40.9254 E-fermi : -1.6287 XC(G=0): -5.0645 alpha+bet : -4.2727 Fermi energy: -1.6286603559 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2216 2.00000 2 -32.2216 2.00000 3 -31.9145 2.00000 4 -31.9145 2.00000 5 -31.2444 2.00000 6 -31.2444 2.00000 7 -30.7709 2.00000 8 -30.7709 2.00000 9 -30.7127 2.00000 10 -30.7127 2.00000 11 -30.3717 2.00000 12 -30.3717 2.00000 13 -29.9402 2.00000 14 -29.9402 2.00000 15 -29.6773 2.00000 16 -29.6773 2.00000 17 -27.3806 2.00000 18 -27.3367 2.00000 19 -26.7202 2.00000 20 -26.6755 2.00000 21 -26.6028 2.00000 22 -26.5560 2.00000 23 -26.5434 2.00000 24 -26.4827 2.00000 25 -25.7797 2.00000 26 -25.7122 2.00000 27 -25.3106 2.00000 28 -25.2389 2.00000 29 -24.8598 2.00000 30 -24.7993 2.00000 31 -24.7018 2.00000 32 -24.6571 2.00000 33 -24.2244 2.00000 34 -24.2001 2.00000 35 -24.0656 2.00000 36 -24.0339 2.00000 37 -23.7249 2.00000 38 -23.5964 2.00000 39 -23.4512 2.00000 40 -23.4490 2.00000 41 -23.3926 2.00000 42 -23.3837 2.00000 43 -23.2662 2.00000 44 -23.2554 2.00000 45 -23.2242 2.00000 46 -23.1849 2.00000 47 -23.1749 2.00000 48 -23.1304 2.00000 49 -23.1205 2.00000 50 -23.1031 2.00000 51 -23.0494 2.00000 52 -23.0484 2.00000 53 -22.9944 2.00000 54 -22.9775 2.00000 55 -22.7679 2.00000 56 -22.7648 2.00000 57 -22.6730 2.00000 58 -22.6316 2.00000 59 -22.5787 2.00000 60 -22.5676 2.00000 61 -22.5497 2.00000 62 -22.5244 2.00000 63 -22.5232 2.00000 64 -22.4752 2.00000 65 -22.4538 2.00000 66 -22.4372 2.00000 67 -22.4283 2.00000 68 -22.4176 2.00000 69 -22.4105 2.00000 70 -22.4029 2.00000 71 -22.3994 2.00000 72 -22.3962 2.00000 73 -22.3885 2.00000 74 -22.3716 2.00000 75 -22.3688 2.00000 76 -22.3380 2.00000 77 -22.3354 2.00000 78 -22.3133 2.00000 79 -22.2947 2.00000 80 -22.2792 2.00000 81 -22.2689 2.00000 82 -22.2546 2.00000 83 -22.2198 2.00000 84 -22.2104 2.00000 85 -22.2097 2.00000 86 -22.1875 2.00000 87 -22.0989 2.00000 88 -22.0841 2.00000 89 -22.0164 2.00000 90 -22.0150 2.00000 91 -21.8738 2.00000 92 -21.8340 2.00000 93 -21.8243 2.00000 94 -21.8235 2.00000 95 -21.6576 2.00000 96 -21.6574 2.00000 97 -21.6309 2.00000 98 -21.5981 2.00000 99 -21.5470 2.00000 100 -21.5456 2.00000 101 -21.5173 2.00000 102 -21.5154 2.00000 103 -21.4717 2.00000 104 -21.4369 2.00000 105 -21.1631 2.00000 106 -21.1538 2.00000 107 -21.0952 2.00000 108 -21.0701 2.00000 109 -20.9944 2.00000 110 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20.35472 0.027898 0.003582 -0.010341 8.67023 18.92397 20.35472 -0.027898 -0.003582 -0.010341 7.30199 9.26547 16.73645 0.009338 0.026312 -0.023738 4.40896 10.50142 16.73645 -0.009338 -0.026312 -0.023738 4.29079 10.29660 12.30708 0.022426 -0.018674 -0.062349 7.42016 9.47029 12.30708 -0.022426 0.018674 -0.062349 5.19121 15.99822 9.45060 -0.001700 0.031220 -0.014526 6.51975 3.76867 9.45060 0.001700 -0.031220 -0.014526 6.66037 3.68438 19.82072 0.033503 -0.013413 0.005991 5.05059 16.08252 19.82072 -0.033503 0.013413 0.005991 4.19186 6.05396 17.54682 -0.010089 -0.016864 0.004968 7.51909 13.71294 17.54682 0.010089 0.016864 0.004968 7.84107 13.73108 11.57903 0.007444 0.002051 0.003858 3.86988 6.03581 11.57903 -0.007444 -0.002051 0.003858 8.51165 6.82968 6.72133 -0.015110 0.001709 -0.000800 3.19930 12.93722 6.72133 0.015110 -0.001709 -0.000800 9.78714 16.72542 14.27585 0.015983 0.021278 0.004079 1.92381 3.04147 14.27585 -0.015983 -0.021278 0.004079 3.97029 18.07074 6.24463 0.003768 -0.012787 0.003896 7.74067 1.69615 6.24463 -0.003768 0.012787 0.003896 3.17709 8.14223 14.53742 -0.008347 0.007730 -0.025604 8.53386 11.62466 14.53742 0.008347 -0.007730 -0.025604 4.60240 19.48928 6.49906 0.012715 0.006973 -0.020530 7.10855 0.27762 6.49906 -0.012715 -0.006973 -0.020530 3.57838 9.45902 15.27946 -0.024750 -0.027374 -0.021163 8.13257 10.30787 15.27946 0.024750 0.027374 -0.021163 7.94201 8.34914 6.36343 0.000848 -0.005581 0.005319 3.76894 11.41775 6.36343 -0.000848 0.005581 0.005319 9.16910 18.21784 14.44229 0.024310 0.005066 -0.009365 2.54185 1.54906 14.44229 -0.024310 -0.005066 -0.009365 8.33530 9.75235 6.93262 0.012327 0.002848 0.009951 3.37566 10.01455 6.93262 -0.012327 -0.002848 0.009951 9.39902 19.48764 15.35604 0.021645 0.034785 0.020053 2.31193 0.27926 15.35604 -0.021645 -0.034785 0.020053 8.71929 14.65730 8.89009 0.004486 0.012629 -0.007614 2.99166 5.10959 8.89009 -0.004486 -0.012629 -0.007614 3.31133 4.95928 20.27516 -0.010220 -0.002521 0.003406 8.39962 14.80762 20.27516 0.010220 0.002521 0.003406 7.74009 4.76087 16.89346 -0.018141 0.002811 0.009446 3.97086 15.00602 16.89346 0.018141 -0.002811 0.009446 4.34167 14.81485 11.98891 0.010868 -0.045974 -0.006788 7.36929 4.95205 11.98891 -0.010868 0.045974 -0.006788 8.03623 16.02550 8.51150 -0.000043 -0.007174 0.010698 3.67472 3.74140 8.51150 0.000043 0.007174 0.010698 4.45311 3.94366 20.74100 0.018620 0.005946 0.005110 7.25784 15.82324 20.74100 -0.018620 -0.005946 0.005110 6.84397 6.01480 16.52140 0.006901 0.006142 -0.002623 4.86698 13.75209 16.52140 -0.006901 -0.006142 -0.002623 5.11236 13.53794 12.53872 0.008832 0.012024 -0.019354 6.59859 6.22896 12.53872 -0.008832 -0.012024 -0.019354 3.42111 18.23594 12.49380 0.007333 0.020953 -0.006800 8.28984 1.53095 12.49380 -0.007333 -0.020953 -0.006800 8.97959 0.94099 17.05396 0.006094 -0.010638 0.044968 2.73137 18.82590 17.05396 -0.006094 0.010638 0.044968 2.31015 8.20926 20.35841 0.079866 0.034594 0.043008 9.40080 11.55764 20.35841 -0.079866 -0.034594 0.043008 10.10231 10.67558 9.03394 0.000042 0.048888 -0.029384 1.60864 9.09132 9.03394 -0.000042 -0.048888 -0.029384 4.05129 19.55195 13.16521 0.040470 -0.011877 -0.001361 7.65966 0.21495 13.16521 -0.040470 0.011877 -0.001361 7.65119 1.48976 16.49785 0.110516 0.031150 -0.003468 4.05976 18.27713 16.49785 -0.110516 -0.031150 -0.003468 3.59622 8.98350 20.79129 -0.065115 -0.074002 -0.006751 8.11473 10.78339 20.79129 0.065115 0.074002 -0.006751 9.00788 11.43952 8.30381 -0.026310 0.012655 0.011645 2.70308 8.32737 8.30381 0.026310 -0.012655 0.011645 7.44244 18.89279 9.13784 -0.009282 0.008294 0.024534 4.26851 0.87411 9.13784 0.009282 -0.008294 0.024534 3.67343 1.57752 20.28635 0.017137 0.009489 -0.002810 8.03752 18.18937 20.28635 -0.017137 -0.009489 -0.002810 6.43144 8.95138 17.09045 0.004244 -0.012244 0.002344 5.27951 10.81552 17.09045 -0.004244 0.012244 0.002344 4.68756 11.09385 12.72265 -0.043941 -0.061649 0.008678 7.02339 8.67305 12.72265 0.043941 0.061649 0.008678 8.60304 18.48343 8.21102 0.011906 -0.014130 -0.007490 3.10791 1.28346 8.21102 -0.011906 0.014130 -0.007490 2.19658 1.19986 20.77315 -0.042468 0.008071 -0.008078 9.51437 18.56703 20.77315 0.042468 -0.008071 -0.008078 7.71959 8.48159 16.32623 -0.009795 -0.003848 -0.025001 3.99136 11.28531 16.32623 0.009795 0.003848 -0.025001 3.85572 9.80527 13.06043 0.067734 0.085839 -0.015774 7.85524 9.96162 13.06043 -0.067734 -0.085839 -0.015774 4.87378 16.05046 8.51970 0.006306 -0.023827 -0.004574 6.83718 3.71643 8.51970 -0.006306 0.023827 -0.004574 7.22667 4.09285 20.49458 0.001860 0.011391 -0.004884 4.48428 15.67405 20.49458 -0.001860 -0.011391 -0.004884 3.93485 6.05684 16.59939 0.006944 0.000633 0.003719 7.77610 13.71006 16.59939 -0.006944 -0.000633 0.003719 7.90228 13.82268 12.57076 -0.005554 0.007529 0.006999 3.80867 5.94422 12.57076 0.005554 -0.007529 0.006999 5.11170 16.90801 9.82139 0.015802 -0.012579 -0.003005 6.59925 2.85888 9.82139 -0.015802 0.012579 -0.003005 7.12766 2.81320 19.61961 -0.032783 0.000448 -0.004196 4.58330 16.95369 19.61961 0.032783 -0.000448 -0.004196 4.30873 7.00495 17.82749 -0.037913 -0.021783 -0.017680 7.40222 12.76195 17.82749 0.037913 0.021783 -0.017680 8.24736 12.84924 11.38494 0.013735 0.001210 0.002219 3.46359 6.91766 11.38494 -0.013735 -0.001210 0.002219 8.20893 5.92217 6.46229 0.010330 0.010665 -0.001014 3.50202 13.84472 6.46229 -0.010330 -0.010665 -0.001014 9.29368 15.91185 14.55147 -0.008153 0.008873 -0.008177 2.41727 3.85505 14.55147 0.008153 -0.008873 -0.008177 9.49611 6.79050 6.81843 -0.014723 -0.004019 0.004300 2.21484 12.97640 6.81843 0.014723 0.004019 0.004300 10.66895 16.67597 14.73632 0.002430 -0.013285 0.012795 1.04200 3.09093 14.73632 -0.002430 0.013285 0.012795 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000004 -0.003207 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9923410119 eV energy without entropy= -1371.9923410119 energy(sigma->0) = -1371.99234101 d Force = 0.5757804E-02[ 0.452E-02, 0.699E-02] d Energy = 0.5887994E-02-0.130E-03 d Force =-0.2442729E+02[-0.244E+02,-0.244E+02] d Ewald =-0.2442729E+02-0.259E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005888 1 .order -0.005758 -0.006994 -0.004521 (g-gl).g = 0.270E-01 g.g = 0.360E-01 gl.gl = 0.576E-01 g(Force) = 0.360E-01 g(Stress)= 0.000E+00 ortho =-0.101E-02 gamma = 0.46834 trial = 0.19671 opt step = 0.55634 (harmonic = 0.55634) maximal distance =0.01775745 next E = -1371.996344 (d E = -0.00989) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.4270654E-03 (-0.2039695E+00) number of electron 1119.9999959 magnetization augmentation part 70.0352739 magnetization free energy = -0.135010400273E+04 energy without entropy= -0.135010400273E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4186509E-02 (-0.4828002E-02) number of electron 1119.9999959 magnetization augmentation part 70.0319552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0704 1.0704 free energy = -0.135010818924E+04 energy without entropy= -0.135010818924E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3104765E-03 (-0.1427805E-03) number of electron 1119.9999959 magnetization augmentation part 70.0342578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4802 1.0660 1.8945 free energy = -0.135010787876E+04 energy without entropy= -0.135010787876E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5247386E-04 (-0.7784178E-04) number of electron 1119.9999959 magnetization augmentation part 70.0342578 magnetization free energy = -0.135010782629E+04 energy without entropy= -0.135010782629E+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 -39.5036 2 -39.5036 3 -38.0560 4 -38.0560 5 -39.1689 6 -39.1689 7 -37.6386 8 -37.6386 9 -37.9804 10 -37.9804 11 -37.2200 12 -37.2200 13 -36.9438 14 -36.9438 15 -38.5190 16 -38.5190 17 -41.8221 18 -43.7839 19 -43.3692 20 -41.9172 21 -42.3242 22 -42.3242 23 -41.1275 24 -41.1275 25 -42.1966 26 -42.1966 27 -41.1281 28 -41.1281 29 -40.9225 30 -40.9225 31 -42.6150 32 -42.6150 33 -98.1716 34 -98.1716 35 -97.3459 36 -97.3459 37 -96.4838 38 -96.4838 39 -98.9218 40 -98.9218 41 -98.3015 42 -98.3015 43 -96.3260 44 -96.3260 45 -96.8966 46 -96.8966 47 -98.1292 48 -98.1292 49 -97.1466 50 -97.1466 51 -96.3551 52 -96.3551 53 -96.6033 54 -96.6033 55 -95.9181 56 -95.9181 57 -95.8867 58 -95.8867 59 -95.6491 60 -95.6491 61 -94.3589 62 -94.3589 63 -97.2814 64 -97.2814 65 -77.8025 66 -77.8025 67 -76.1637 68 -76.1637 69 -76.4385 70 -76.4385 71 -77.8898 72 -77.8898 73 -77.8536 74 -77.8536 75 -76.8157 76 -76.8157 77 -76.3902 78 -76.3902 79 -78.3433 80 -78.3433 81 -77.6477 82 -77.6477 83 -76.8499 84 -76.8499 85 -76.1029 86 -76.1029 87 -78.4402 88 -78.4402 89 -77.6360 90 -77.6360 91 -77.0377 92 -77.0377 93 -75.7043 94 -75.7043 95 -78.6920 96 -78.6920 97 -78.1305 98 -78.1305 99 -75.6784 100 -75.6784 101 -76.6552 102 -76.6552 103 -77.6491 104 -77.6491 105 -77.9129 106 -77.9129 107 -76.2130 108 -76.2130 109 -76.5017 110 -76.5017 111 -77.8332 112 -77.8332 113 -77.7763 114 -77.7763 115 -76.9305 116 -76.9305 117 -76.2061 118 -76.2061 119 -78.4976 120 -78.4976 121 -77.6964 122 -77.6964 123 -75.7392 124 -75.7392 125 -76.2609 126 -76.2609 127 -77.4677 128 -77.4677 129 -79.6444 130 -79.6444 131 -78.3248 132 -78.3248 133 -79.3737 134 -79.3737 135 -77.7251 136 -77.7251 137 -78.8188 138 -78.8188 139 -77.0766 140 -77.0766 141 -77.5692 142 -77.5692 143 -77.8375 144 -77.8375 145 -77.3381 146 -77.3381 147 -77.8373 148 -77.8373 149 -76.0502 150 -76.0502 151 -78.9669 152 -78.9669 153 -78.4720 154 -78.4720 155 -76.9307 156 -76.9307 157 -77.8194 158 -77.8194 159 -77.8360 160 -77.8360 161 -78.5311 162 -78.5311 163 -77.3407 164 -77.3407 165 -77.1616 166 -77.1616 167 -78.0653 168 -78.0653 169 -78.8846 170 -78.8846 171 -77.6427 172 -77.6427 173 -42.7059 174 -42.7059 175 -41.6841 176 -41.6841 177 -43.2888 178 -43.2888 179 -41.5637 180 -41.5637 181 -42.2317 182 -42.2317 183 -40.6617 184 -40.6617 185 -42.9497 186 -42.9497 187 -41.1431 188 -41.1431 189 -42.3752 190 -42.3752 191 -39.5048 192 -39.5048 193 -40.7225 194 -40.7225 195 -40.8848 196 -40.8848 197 -42.0535 198 -42.0535 199 -41.1840 200 -41.1840 201 -41.3342 202 -41.3342 203 -41.1361 204 -41.1361 205 -40.7637 206 -40.7637 207 -41.0796 208 -41.0796 209 -39.3125 210 -39.3125 211 -42.5496 212 -42.5496 213 -40.6977 214 -40.6977 215 -41.4335 216 -41.4335 217 -39.4687 218 -39.4687 219 -42.3570 220 -42.3570 221 -42.1678 222 -42.1678 223 -40.9969 224 -40.9969 225 -41.1497 226 -41.1497 227 -41.4540 228 -41.4540 229 -41.8823 230 -41.8823 231 -39.8330 232 -39.8330 233 -41.4946 234 -41.4946 235 -41.0194 236 -41.0194 237 -42.1337 238 -42.1337 239 -41.4446 240 -41.4446 241 -40.8795 242 -40.8795 243 -41.3365 244 -41.3365 245 -41.8912 246 -41.8912 247 -40.1113 248 -40.1113 249 -40.2891 250 -40.2891 251 -41.4395 252 -41.4395 253 -42.3939 254 -42.3939 255 -41.2116 256 -41.2116 257 -42.3832 258 -42.3832 259 -40.9245 260 -40.9245 E-fermi : -1.6268 XC(G=0): -5.0634 alpha+bet : -4.2727 Fermi energy: -1.6268007303 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2224 2.00000 2 -32.2224 2.00000 3 -31.9067 2.00000 4 -31.9067 2.00000 5 -31.2482 2.00000 6 -31.2482 2.00000 7 -30.7722 2.00000 8 -30.7722 2.00000 9 -30.7150 2.00000 10 -30.7150 2.00000 11 -30.3727 2.00000 12 -30.3726 2.00000 13 -29.9438 2.00000 14 -29.9438 2.00000 15 -29.6765 2.00000 16 -29.6765 2.00000 17 -27.3823 2.00000 18 -27.3385 2.00000 19 -26.7198 2.00000 20 -26.6752 2.00000 21 -26.6082 2.00000 22 -26.5629 2.00000 23 -26.5484 2.00000 24 -26.4898 2.00000 25 -25.7849 2.00000 26 -25.7173 2.00000 27 -25.3147 2.00000 28 -25.2430 2.00000 29 -24.8674 2.00000 30 -24.8068 2.00000 31 -24.7035 2.00000 32 -24.6582 2.00000 33 -24.2208 2.00000 34 -24.1967 2.00000 35 -24.0624 2.00000 36 -24.0307 2.00000 37 -23.7135 2.00000 38 -23.5843 2.00000 39 -23.4580 2.00000 40 -23.4559 2.00000 41 -23.3888 2.00000 42 -23.3797 2.00000 43 -23.2597 2.00000 44 -23.2491 2.00000 45 -23.2304 2.00000 46 -23.1849 2.00000 47 -23.1824 2.00000 48 -23.1356 2.00000 49 -23.1240 2.00000 50 -23.0863 2.00000 51 -23.0542 2.00000 52 -23.0507 2.00000 53 -22.9949 2.00000 54 -22.9781 2.00000 55 -22.7655 2.00000 56 -22.7620 2.00000 57 -22.6751 2.00000 58 -22.6340 2.00000 59 -22.5776 2.00000 60 -22.5770 2.00000 61 -22.5573 2.00000 62 -22.5310 2.00000 63 -22.5140 2.00000 64 -22.4770 2.00000 65 -22.4627 2.00000 66 -22.4515 2.00000 67 -22.4288 2.00000 68 -22.4175 2.00000 69 -22.4105 2.00000 70 -22.4046 2.00000 71 -22.3893 2.00000 72 -22.3840 2.00000 73 -22.3800 2.00000 74 -22.3767 2.00000 75 -22.3703 2.00000 76 -22.3414 2.00000 77 -22.3400 2.00000 78 -22.3125 2.00000 79 -22.2952 2.00000 80 -22.2889 2.00000 81 -22.2789 2.00000 82 -22.2619 2.00000 83 -22.2250 2.00000 84 -22.2171 2.00000 85 -22.2164 2.00000 86 -22.1927 2.00000 87 -22.1004 2.00000 88 -22.0864 2.00000 89 -22.0199 2.00000 90 -22.0186 2.00000 91 -21.8723 2.00000 92 -21.8323 2.00000 93 -21.8285 2.00000 94 -21.8276 2.00000 95 -21.6632 2.00000 96 -21.6587 2.00000 97 -21.6281 2.00000 98 -21.5968 2.00000 99 -21.5524 2.00000 100 -21.5512 2.00000 101 -21.5230 2.00000 102 -21.5167 2.00000 103 -21.4710 2.00000 104 -21.4380 2.00000 105 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8.32550 19.19482 8.83884 -0.047077 -0.061195 0.011505 3.38545 0.57208 8.83884 0.047077 0.061195 0.011505 3.04084 0.84466 20.35340 -0.033173 -0.048808 -0.002065 8.67011 18.92224 20.35340 0.033173 0.048808 -0.002065 7.30193 9.26578 16.73593 0.005335 -0.012484 -0.030410 4.40902 10.50111 16.73593 -0.005335 0.012484 -0.030410 4.29235 10.29603 12.30634 -0.015181 -0.042426 -0.028613 7.41860 9.47087 12.30634 0.015181 0.042426 -0.028613 5.19316 16.00060 9.44872 0.033303 -0.028647 0.067323 6.51779 3.76630 9.44872 -0.033303 0.028647 0.067323 6.66079 3.68410 19.82061 0.055944 0.030637 0.049883 5.05016 16.08280 19.82061 -0.055944 -0.030637 0.049883 4.19263 6.05409 17.54724 -0.027089 -0.033676 -0.026783 7.51832 13.71281 17.54724 0.027089 0.033676 -0.026783 7.84065 13.73154 11.57856 0.025722 -0.027676 0.043382 3.87030 6.03536 11.57856 -0.025722 0.027676 0.043382 8.51179 6.83003 6.72267 0.033810 0.002472 0.004403 3.19916 12.93686 6.72267 -0.033810 -0.002472 0.004403 9.78682 16.72495 14.27603 0.026471 0.020546 0.012737 1.92413 3.04194 14.27603 -0.026471 -0.020546 0.012737 3.97177 18.07190 6.24511 0.002710 -0.027034 0.000935 7.73919 1.69499 6.24511 -0.002710 0.027034 0.000935 3.17385 8.14100 14.53752 -0.008063 0.040462 -0.027702 8.53710 11.62590 14.53752 0.008063 -0.040462 -0.027702 4.60260 19.49042 6.49673 0.033163 0.021877 -0.014762 7.10835 0.27647 6.49673 -0.033163 -0.021877 -0.014762 3.57630 9.45702 15.28008 -0.005571 -0.013165 0.010550 8.13465 10.30988 15.28008 0.005571 0.013165 0.010550 7.94351 8.34873 6.36583 -0.011996 0.044790 0.002928 3.76744 11.41816 6.36583 0.011996 -0.044790 0.002928 9.16995 18.21916 14.44270 0.026690 -0.005547 -0.010520 2.54101 1.54774 14.44270 -0.026690 0.005547 -0.010520 8.33565 9.75272 6.93431 0.053801 0.033027 0.052065 3.37531 10.01418 6.93431 -0.053801 -0.033027 0.052065 9.40075 19.48862 15.35608 0.023003 0.037738 0.023255 2.31020 0.27828 15.35608 -0.023003 -0.037738 0.023255 8.71958 14.65733 8.88968 -0.005623 0.025332 -0.003927 2.99137 5.10957 8.88968 0.005623 -0.025332 -0.003927 3.31141 4.95898 20.27561 0.002233 -0.014894 -0.006383 8.39954 14.80791 20.27561 -0.002233 0.014894 -0.006383 7.73978 4.76094 16.89277 -0.016144 0.004229 0.008903 3.97117 15.00596 16.89277 0.016144 -0.004229 0.008903 4.34208 14.81294 11.98797 -0.063238 0.044079 0.033338 7.36887 4.95396 11.98797 0.063238 -0.044079 0.033338 8.03637 16.02552 8.51175 -0.002081 0.014177 -0.013318 3.67458 3.74138 8.51175 0.002081 -0.014177 -0.013318 4.45509 3.94420 20.74048 0.012675 0.008416 -0.006053 7.25586 15.82270 20.74048 -0.012675 -0.008416 -0.006053 6.84443 6.01508 16.52186 -0.000357 0.033773 -0.033882 4.86652 13.75182 16.52186 0.000357 -0.033773 -0.033882 5.11319 13.53789 12.53814 -0.003076 0.033830 -0.043556 6.59776 6.22901 12.53814 0.003076 -0.033830 -0.043556 3.42249 18.23539 12.49380 0.013190 0.061858 -0.014798 8.28846 1.53150 12.49380 -0.013190 -0.061858 -0.014798 8.98427 0.93591 17.06046 -0.001111 -0.008482 0.037105 2.72668 18.83099 17.06046 0.001111 0.008482 0.037105 2.30980 8.20797 20.35706 0.080016 0.039044 0.039041 9.40115 11.55892 20.35706 -0.080016 -0.039044 0.039041 10.10446 10.67664 9.03532 -0.033905 0.040615 -0.043423 1.60649 9.09026 9.03532 0.033905 -0.040615 -0.043423 4.05031 19.55326 13.16558 0.035449 -0.016905 -0.015197 7.66064 0.21364 13.16558 -0.035449 0.016905 -0.015197 7.66267 1.49323 16.49812 0.100828 0.057869 -0.012628 4.04828 18.27366 16.49812 -0.100828 -0.057869 -0.012628 3.59562 8.98242 20.79070 -0.095318 -0.065577 -0.026912 8.11533 10.78448 20.79070 0.095318 0.065577 -0.026912 9.01060 11.44090 8.30369 -0.024057 -0.012755 0.019164 2.70035 8.32599 8.30369 0.024057 0.012755 0.019164 7.44047 18.89290 9.14027 0.036604 0.026215 0.011404 4.27048 0.87400 9.14027 -0.036604 -0.026215 0.011404 3.67221 1.57854 20.28598 0.066145 0.063403 -0.011264 8.03874 18.18835 20.28598 -0.066145 -0.063403 -0.011264 6.43107 8.95170 17.09093 0.028333 -0.008289 -0.007457 5.27988 10.81520 17.09093 -0.028333 0.008289 -0.007457 4.68355 11.09539 12.72251 -0.033643 -0.049781 0.012413 7.02741 8.67151 12.72251 0.033643 0.049781 0.012413 8.59897 18.48211 8.21000 0.007053 0.020524 0.020861 3.11199 1.28479 8.21000 -0.007053 -0.020524 0.020861 2.19658 1.20109 20.77240 -0.037250 0.002907 -0.012778 9.51437 18.56580 20.77240 0.037250 -0.002907 -0.012778 7.71915 8.48174 16.32358 -0.028930 0.026829 -0.006732 3.99180 11.28516 16.32358 0.028930 -0.026829 -0.006732 3.85549 9.80487 13.05991 0.084088 0.099750 -0.042798 7.85546 9.96203 13.05991 -0.084088 -0.099750 -0.042798 4.87293 16.05167 8.52080 -0.019331 -0.015929 -0.083602 6.83802 3.71523 8.52080 0.019331 0.015929 -0.083602 7.23036 4.09279 20.49318 -0.029813 -0.010070 -0.043269 4.48059 15.67411 20.49318 0.029813 0.010070 -0.043269 3.93613 6.05611 16.59903 0.013712 0.003523 0.029560 7.77482 13.71078 16.59903 -0.013712 -0.003523 0.029560 7.90127 13.82298 12.57158 -0.007010 0.005135 -0.036790 3.80968 5.94392 12.57158 0.007010 -0.005135 -0.036790 5.11418 16.90910 9.82064 0.014032 0.018051 0.005410 6.59677 2.85780 9.82064 -0.014032 -0.018051 0.005410 7.12663 2.81324 19.61957 -0.023944 -0.020295 -0.012755 4.58433 16.95366 19.61957 0.023944 0.020295 -0.012755 4.30850 7.00501 17.82751 -0.035289 -0.014137 -0.017182 7.40245 12.76188 17.82751 0.035289 0.014137 -0.017182 8.24758 12.84888 11.38514 -0.001431 0.031692 0.006852 3.46337 6.91802 11.38514 0.001431 -0.031692 0.006852 8.20882 5.92278 6.46349 0.008154 0.003321 -0.005051 3.50213 13.84412 6.46349 -0.008154 -0.003321 -0.005051 9.29329 15.91158 14.55208 -0.007735 0.010761 -0.009560 2.41766 3.85532 14.55208 0.007735 -0.010761 -0.009560 9.49745 6.79025 6.81982 -0.061149 -0.001881 -0.000931 2.21350 12.97665 6.81982 0.061149 0.001881 -0.000931 10.66895 16.67553 14.73658 -0.008482 -0.012264 0.005564 1.04201 3.09137 14.73658 0.008482 0.012264 0.005564 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000003 0.122626 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9967372187 eV energy without entropy= -1371.9967372187 energy(sigma->0) = -1371.99673722 d Force = 0.3888753E-02[-0.489E-03, 0.827E-02] d Energy = 0.4396207E-02-0.507E-03 d Force =-0.4468288E+02[-0.447E+02,-0.447E+02] d Ewald =-0.4468288E+02 0.328E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.5711645E-02 (-0.9386466E-01) number of electron 1119.9999955 magnetization augmentation part 70.0352914 magnetization free energy = -0.135011359041E+04 energy without entropy= -0.135011359041E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1862863E-02 (-0.2090445E-02) number of electron 1119.9999955 magnetization augmentation part 70.0348110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9554 0.9554 free energy = -0.135011545327E+04 energy without entropy= -0.135011545327E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1059776E-03 (-0.5059937E-04) number of electron 1119.9999955 magnetization augmentation part 70.0352380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4228 0.9955 1.8501 free energy = -0.135011534730E+04 energy without entropy= -0.135011534730E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1520544E-04 (-0.4467018E-04) number of electron 1119.9999955 magnetization augmentation part 70.0352380 magnetization free energy = -0.135011533209E+04 energy without entropy= -0.135011533209E+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 -38.0565 4 -38.0565 5 -39.1652 6 -39.1652 7 -37.6394 8 -37.6394 9 -37.9801 10 -37.9801 11 -37.2228 12 -37.2228 13 -36.9464 14 -36.9464 15 -38.5194 16 -38.5194 17 -41.8216 18 -43.7839 19 -43.3659 20 -41.9155 21 -42.3273 22 -42.3273 23 -41.1319 24 -41.1319 25 -42.1942 26 -42.1942 27 -41.1257 28 -41.1257 29 -40.9248 30 -40.9248 31 -42.6148 32 -42.6148 33 -98.1738 34 -98.1738 35 -97.3465 36 -97.3465 37 -96.4845 38 -96.4845 39 -98.9221 40 -98.9221 41 -98.2991 42 -98.2991 43 -96.3294 44 -96.3294 45 -96.8994 46 -96.8994 47 -98.1301 48 -98.1301 49 -97.1448 50 -97.1448 51 -96.3569 52 -96.3569 53 -96.6016 54 -96.6016 55 -95.9197 56 -95.9197 57 -95.8861 58 -95.8861 59 -95.6506 60 -95.6506 61 -94.3625 62 -94.3625 63 -97.2803 64 -97.2803 65 -77.8007 66 -77.8007 67 -76.1628 68 -76.1628 69 -76.4447 70 -76.4447 71 -77.8905 72 -77.8905 73 -77.8555 74 -77.8555 75 -76.8127 76 -76.8127 77 -76.3964 78 -76.3964 79 -78.3460 80 -78.3460 81 -77.6462 82 -77.6462 83 -76.8525 84 -76.8525 85 -76.1068 86 -76.1068 87 -78.4391 88 -78.4391 89 -77.6394 90 -77.6394 91 -77.0324 92 -77.0324 93 -75.6953 94 -75.6953 95 -78.6925 96 -78.6925 97 -78.1275 98 -78.1275 99 -75.6864 100 -75.6864 101 -76.6618 102 -76.6618 103 -77.6532 104 -77.6532 105 -77.9098 106 -77.9098 107 -76.2123 108 -76.2123 109 -76.5027 110 -76.5027 111 -77.8331 112 -77.8331 113 -77.7777 114 -77.7777 115 -76.9336 116 -76.9336 117 -76.2055 118 -76.2055 119 -78.4964 120 -78.4964 121 -77.6932 122 -77.6932 123 -75.7461 124 -75.7461 125 -76.2555 126 -76.2555 127 -77.4664 128 -77.4664 129 -79.6397 130 -79.6397 131 -78.3245 132 -78.3245 133 -79.3700 134 -79.3700 135 -77.7253 136 -77.7253 137 -78.8198 138 -78.8198 139 -77.0767 140 -77.0767 141 -77.5720 142 -77.5720 143 -77.8427 144 -77.8427 145 -77.3370 146 -77.3370 147 -77.8292 148 -77.8292 149 -76.0577 150 -76.0577 151 -78.9640 152 -78.9640 153 -78.4680 154 -78.4680 155 -76.9284 156 -76.9284 157 -77.8186 158 -77.8186 159 -77.8415 160 -77.8415 161 -78.5300 162 -78.5300 163 -77.3451 164 -77.3451 165 -77.1670 166 -77.1670 167 -78.0665 168 -78.0665 169 -78.8835 170 -78.8835 171 -77.6435 172 -77.6435 173 -42.7008 174 -42.7008 175 -41.6891 176 -41.6891 177 -43.2829 178 -43.2829 179 -41.5609 180 -41.5609 181 -42.2319 182 -42.2319 183 -40.6606 184 -40.6606 185 -42.9412 186 -42.9412 187 -41.1415 188 -41.1415 189 -42.3792 190 -42.3792 191 -39.5037 192 -39.5037 193 -40.7269 194 -40.7269 195 -40.8911 196 -40.8911 197 -42.0559 198 -42.0559 199 -41.1790 200 -41.1790 201 -41.3347 202 -41.3347 203 -41.1471 204 -41.1471 205 -40.7653 206 -40.7653 207 -41.0713 208 -41.0713 209 -39.3232 210 -39.3232 211 -42.5457 212 -42.5457 213 -40.6944 214 -40.6944 215 -41.4237 216 -41.4237 217 -39.4786 218 -39.4786 219 -42.3533 220 -42.3533 221 -42.1675 222 -42.1675 223 -40.9859 224 -40.9859 225 -41.1463 226 -41.1463 227 -41.4593 228 -41.4593 229 -41.8755 230 -41.8755 231 -39.8294 232 -39.8294 233 -41.4942 234 -41.4942 235 -41.0337 236 -41.0337 237 -42.1262 238 -42.1262 239 -41.4574 240 -41.4574 241 -40.8883 242 -40.8883 243 -41.3390 244 -41.3390 245 -41.8933 246 -41.8933 247 -40.1195 248 -40.1195 249 -40.2948 250 -40.2948 251 -41.4417 252 -41.4417 253 -42.3925 254 -42.3925 255 -41.2113 256 -41.2113 257 -42.3849 258 -42.3849 259 -40.9272 260 -40.9272 E-fermi : -1.6269 XC(G=0): -5.0636 alpha+bet : -4.2727 Fermi energy: -1.6269048419 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2216 2.00000 2 -32.2216 2.00000 3 -31.9030 2.00000 4 -31.9030 2.00000 5 -31.2486 2.00000 6 -31.2486 2.00000 7 -30.7726 2.00000 8 -30.7726 2.00000 9 -30.7148 2.00000 10 -30.7148 2.00000 11 -30.3735 2.00000 12 -30.3735 2.00000 13 -29.9466 2.00000 14 -29.9466 2.00000 15 -29.6791 2.00000 16 -29.6791 2.00000 17 -27.3826 2.00000 18 -27.3389 2.00000 19 -26.7178 2.00000 20 -26.6732 2.00000 21 -26.6076 2.00000 22 -26.5648 2.00000 23 -26.5478 2.00000 24 -26.4917 2.00000 25 -25.7844 2.00000 26 -25.7169 2.00000 27 -25.3174 2.00000 28 -25.2454 2.00000 29 -24.8725 2.00000 30 -24.8119 2.00000 31 -24.7033 2.00000 32 -24.6579 2.00000 33 -24.2151 2.00000 34 -24.1911 2.00000 35 -24.0587 2.00000 36 -24.0270 2.00000 37 -23.7107 2.00000 38 -23.5813 2.00000 39 -23.4602 2.00000 40 -23.4582 2.00000 41 -23.3882 2.00000 42 -23.3789 2.00000 43 -23.2600 2.00000 44 -23.2460 2.00000 45 -23.2303 2.00000 46 -23.1865 2.00000 47 -23.1822 2.00000 48 -23.1328 2.00000 49 -23.1227 2.00000 50 -23.0823 2.00000 51 -23.0540 2.00000 52 -23.0504 2.00000 53 -22.9963 2.00000 54 -22.9794 2.00000 55 -22.7675 2.00000 56 -22.7641 2.00000 57 -22.6713 2.00000 58 -22.6303 2.00000 59 -22.5752 2.00000 60 -22.5737 2.00000 61 -22.5561 2.00000 62 -22.5273 2.00000 63 -22.5132 2.00000 64 -22.4744 2.00000 65 -22.4695 2.00000 66 -22.4580 2.00000 67 -22.4241 2.00000 68 -22.4208 2.00000 69 -22.4158 2.00000 70 -22.4059 2.00000 71 -22.3962 2.00000 72 -22.3822 2.00000 73 -22.3784 2.00000 74 -22.3753 2.00000 75 -22.3732 2.00000 76 -22.3423 2.00000 77 -22.3418 2.00000 78 -22.3157 2.00000 79 -22.2979 2.00000 80 -22.2866 2.00000 81 -22.2796 2.00000 82 -22.2644 2.00000 83 -22.2254 2.00000 84 -22.2201 2.00000 85 -22.2193 2.00000 86 -22.1940 2.00000 87 -22.1008 2.00000 88 -22.0864 2.00000 89 -22.0273 2.00000 90 -22.0260 2.00000 91 -21.8714 2.00000 92 -21.8348 2.00000 93 -21.8348 2.00000 94 -21.8304 2.00000 95 -21.6594 2.00000 96 -21.6554 2.00000 97 -21.6269 2.00000 98 -21.5955 2.00000 99 -21.5480 2.00000 100 -21.5478 2.00000 101 -21.5216 2.00000 102 -21.5153 2.00000 103 -21.4737 2.00000 104 -21.4389 2.00000 105 -21.1707 2.00000 106 -21.1599 2.00000 107 -21.1020 2.00000 108 -21.0762 2.00000 109 -20.9930 2.00000 110 -20.9409 2.00000 111 -20.9059 2.00000 112 -20.8540 2.00000 113 -20.6981 2.00000 114 -20.6513 2.00000 115 -20.5953 2.00000 116 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0.010791 0.001863 7.30196 9.26584 16.73526 -0.002069 -0.009969 -0.015320 4.40900 10.50106 16.73526 0.002069 0.009969 -0.015320 4.29318 10.29520 12.30555 -0.008165 -0.025949 -0.030175 7.41777 9.47170 12.30555 0.008165 0.025949 -0.030175 5.19477 16.00179 9.44827 0.027148 -0.044754 0.033533 6.51618 3.76511 9.44827 -0.027148 0.044754 0.033533 6.66168 3.68426 19.82110 0.017812 0.027664 0.014336 5.04928 16.08263 19.82110 -0.017812 -0.027664 0.014336 4.19282 6.05379 17.54721 -0.026965 -0.022430 -0.008121 7.51813 13.71310 17.54721 0.026965 0.022430 -0.008121 7.84067 13.73152 11.57874 0.019560 -0.020737 0.037264 3.87028 6.03538 11.57874 -0.019560 0.020737 0.037264 8.51225 6.83029 6.72358 0.015819 0.001913 0.000482 3.19870 12.93661 6.72358 -0.015819 -0.001913 0.000482 9.78691 16.72488 14.27628 0.014572 0.011916 0.014946 1.92404 3.04201 14.27628 -0.014572 -0.011916 0.014946 3.97274 18.07234 6.24542 0.001485 -0.025615 -0.000340 7.73821 1.69455 6.24542 -0.001485 0.025615 -0.000340 3.17170 8.14066 14.53728 -0.006094 0.023102 -0.028071 8.53926 11.62624 14.53728 0.006094 -0.023102 -0.028071 4.60310 19.49140 6.49507 0.029793 0.020917 -0.016487 7.10785 0.27550 6.49507 -0.029793 -0.020917 -0.016487 3.57492 9.45559 15.28060 -0.011528 -0.016440 -0.000158 8.13603 10.31130 15.28060 0.011528 0.016440 -0.000158 7.94433 8.34897 6.36740 -0.008144 0.033039 0.005103 3.76662 11.41793 6.36740 0.008144 -0.033039 0.005103 9.17078 18.21994 14.44285 0.026036 0.003323 -0.007607 2.54017 1.54695 14.44285 -0.026036 -0.003323 -0.007607 8.33647 9.75332 6.93597 0.041458 0.022939 0.041060 3.37449 10.01357 6.93597 -0.041458 -0.022939 0.041060 9.40211 19.48966 15.35636 0.022280 0.037722 0.022343 2.30884 0.27723 15.35636 -0.022280 -0.037722 0.022343 8.71971 14.65762 8.88937 0.002459 0.016901 -0.008375 2.99125 5.10928 8.88937 -0.002459 -0.016901 -0.008375 3.31149 4.95863 20.27583 0.002796 -0.014424 -0.007992 8.39946 14.80827 20.27583 -0.002796 0.014424 -0.007992 7.73940 4.76103 16.89243 -0.009009 -0.000352 0.006809 3.97155 15.00587 16.89243 0.009009 0.000352 0.006809 4.34164 14.81220 11.98774 -0.067180 0.051929 0.036416 7.36931 4.95469 11.98774 0.067180 -0.051929 0.036416 8.03643 16.02569 8.51176 -0.002551 0.016527 -0.016482 3.67452 3.74121 8.51176 0.002551 -0.016527 -0.016482 4.45649 3.94464 20.74008 0.003455 0.013819 -0.021512 7.25446 15.82226 20.74008 -0.003455 -0.013819 -0.021512 6.84472 6.01563 16.52178 0.001960 0.029178 -0.027772 4.86623 13.75127 16.52178 -0.001960 -0.029178 -0.027772 5.11368 13.53823 12.53729 -0.000922 0.021652 -0.025128 6.59727 6.22866 12.53729 0.000922 -0.021652 -0.025128 3.42351 18.23573 12.49364 0.010145 0.056663 -0.013774 8.28744 1.53117 12.49364 -0.010145 -0.056663 -0.013774 8.98725 0.93257 17.06502 0.002616 -0.008852 0.036345 2.72370 18.83432 17.06502 -0.002616 0.008852 0.036345 2.31046 8.20758 20.35662 0.063937 0.030830 0.030362 9.40049 11.55931 20.35662 -0.063937 -0.030830 0.030362 10.10546 10.67776 9.03571 -0.031744 0.036831 -0.040933 1.60549 9.08914 9.03571 0.031744 -0.036831 -0.040933 4.05007 19.55390 13.16564 0.033631 -0.018583 -0.018215 7.66088 0.21299 13.16564 -0.033631 0.018583 -0.018215 7.67111 1.49609 16.49816 0.100580 0.054663 -0.012580 4.03984 18.27081 16.49816 -0.100580 -0.054663 -0.012580 3.59419 8.98100 20.79003 -0.072780 -0.055369 -0.019984 8.11677 10.78590 20.79003 0.072780 0.055369 -0.019984 9.01207 11.44164 8.30383 -0.026356 -0.014045 0.018599 2.69888 8.32526 8.30383 0.026356 0.014045 0.018599 7.43962 18.89326 9.14194 0.022101 0.018064 0.015931 4.27134 0.87364 9.14194 -0.022101 -0.018064 0.015931 3.67216 1.57990 20.28562 0.043421 0.035670 -0.010503 8.03879 18.18700 20.28562 -0.043421 -0.035670 -0.010503 6.43115 8.95181 17.09115 0.037343 -0.005988 -0.012666 5.27980 10.81509 17.09115 -0.037343 0.005988 -0.012666 4.68061 11.09583 12.72257 -0.023347 -0.038072 0.007870 7.03034 8.67107 12.72257 0.023347 0.038072 0.007870 8.59644 18.48149 8.20958 0.003941 0.026250 0.027338 3.11451 1.28541 8.20958 -0.003941 -0.026250 0.027338 2.19617 1.20191 20.77179 -0.027313 -0.003098 -0.018006 9.51479 18.56499 20.77179 0.027313 0.003098 -0.018006 7.71855 8.48213 16.32182 -0.028864 0.023485 -0.006762 3.99240 11.28477 16.32182 0.028864 -0.023485 -0.006762 3.85628 9.80572 13.05910 0.067409 0.073428 -0.027030 7.85468 9.96118 13.05910 -0.067409 -0.073428 -0.027030 4.87218 16.05226 8.52057 -0.011324 -0.016012 -0.061644 6.83877 3.71463 8.52057 0.011324 0.016012 -0.061644 7.23239 4.09264 20.49180 -0.007573 0.003288 -0.017844 4.47856 15.67425 20.49180 0.007573 -0.003288 -0.017844 3.93709 6.05569 16.59913 0.009004 0.003705 0.015579 7.77386 13.71120 16.59913 -0.009004 -0.003705 0.015579 7.90055 13.82322 12.57170 -0.004862 0.003372 -0.033753 3.81040 5.94367 12.57170 0.004862 -0.003372 -0.033753 5.11592 16.90999 9.82021 0.013034 0.029265 0.009058 6.59503 2.85691 9.82021 -0.013034 -0.029265 0.009058 7.12570 2.81304 19.61941 -0.017394 -0.028548 -0.012585 4.58525 16.95386 19.61941 0.017394 0.028548 -0.012585 4.30797 7.00490 17.82733 -0.034435 -0.019358 -0.016920 7.40299 12.76200 17.82733 0.034435 0.019358 -0.016920 8.24771 12.84900 11.38534 0.000706 0.028249 0.008353 3.46324 6.91789 11.38534 -0.000706 -0.028249 0.008353 8.20884 5.92320 6.46420 0.009527 0.004511 -0.004368 3.50211 13.84370 6.46420 -0.009527 -0.004511 -0.004368 9.29296 15.91153 14.55236 -0.003606 0.017970 -0.012200 2.41799 3.85537 14.55236 0.003606 -0.017970 -0.012200 9.49763 6.79007 6.82069 -0.050287 -0.001949 0.000027 2.21332 12.97683 6.82069 0.050287 0.001949 0.000027 10.66885 16.67511 14.73681 -0.002766 -0.011397 0.008355 1.04210 3.09179 14.73681 0.002766 0.011397 0.008355 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000003 0.028968 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0043471085 eV energy without entropy= -1372.0043471085 energy(sigma->0) = -1372.00434711 d Force = 0.7175483E-02[ 0.629E-02, 0.806E-02] d Energy = 0.7609890E-02-0.434E-03 d Force =-0.2736762E+02[-0.274E+02,-0.274E+02] d Ewald =-0.2736762E+02 0.145E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007610 1 .order -0.007175 -0.008060 -0.006290 (g-gl).g = 0.360E-01 g.g = 0.365E-01 gl.gl = 0.360E-01 g(Force) = 0.365E-01 g(Stress)= 0.000E+00 ortho =-0.136E-02 gamma = 0.99893 trial = 0.22967 opt step = 0.91867 (harmonic = 1.04590) maximal distance =0.03375952 next E = -1372.015091 (d E = -0.01835) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3864591E-02 (-0.8426297E+00) number of electron 1119.9999941 magnetization augmentation part 70.0366102 magnetization free energy = -0.135011148270E+04 energy without entropy= -0.135011148270E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1655964E-01 (-0.1850400E-01) number of electron 1119.9999941 magnetization augmentation part 70.0365935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9532 0.9532 free energy = -0.135012804235E+04 energy without entropy= -0.135012804235E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1002227E-02 (-0.4402749E-03) number of electron 1119.9999941 magnetization augmentation part 70.0371269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 1.0052 1.8437 free energy = -0.135012704012E+04 energy without entropy= -0.135012704012E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2287355E-03 (-0.3707814E-03) number of electron 1119.9999941 magnetization augmentation part 70.0377780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 2.1356 0.9183 0.9183 free energy = -0.135012681139E+04 energy without entropy= -0.135012681139E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2186571E-04 (-0.6854080E-04) number of electron 1119.9999941 magnetization augmentation part 70.0377780 magnetization free energy = -0.135012678952E+04 energy without entropy= -0.135012678952E+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 -39.5002 2 -39.5002 3 -38.0561 4 -38.0561 5 -39.1591 6 -39.1591 7 -37.6408 8 -37.6408 9 -37.9763 10 -37.9763 11 -37.2294 12 -37.2294 13 -36.9568 14 -36.9568 15 -38.5172 16 -38.5172 17 -41.8164 18 -43.7846 19 -43.3677 20 -41.9139 21 -42.3325 22 -42.3325 23 -41.1444 24 -41.1444 25 -42.1852 26 -42.1852 27 -41.1138 28 -41.1138 29 -40.9364 30 -40.9364 31 -42.6142 32 -42.6142 33 -98.1765 34 -98.1765 35 -97.3431 36 -97.3431 37 -96.4831 38 -96.4831 39 -98.9215 40 -98.9215 41 -98.2923 42 -98.2923 43 -96.3379 44 -96.3379 45 -96.9071 46 -96.9071 47 -98.1300 48 -98.1300 49 -97.1408 50 -97.1408 51 -96.3607 52 -96.3607 53 -96.5993 54 -96.5993 55 -95.9244 56 -95.9244 57 -95.8805 58 -95.8805 59 -95.6534 60 -95.6534 61 -94.3732 62 -94.3732 63 -97.2768 64 -97.2768 65 -77.7978 66 -77.7978 67 -76.1540 68 -76.1540 69 -76.4644 70 -76.4644 71 -77.8883 72 -77.8883 73 -77.8578 74 -77.8578 75 -76.7997 76 -76.7997 77 -76.4150 78 -76.4150 79 -78.3555 80 -78.3555 81 -77.6387 82 -77.6387 83 -76.8619 84 -76.8619 85 -76.1213 86 -76.1213 87 -78.4349 88 -78.4349 89 -77.6480 90 -77.6480 91 -77.0133 92 -77.0133 93 -75.6691 94 -75.6691 95 -78.6939 96 -78.6939 97 -78.1272 98 -78.1272 99 -75.7109 100 -75.7109 101 -76.6879 102 -76.6879 103 -77.6662 104 -77.6662 105 -77.8966 106 -77.8966 107 -76.2081 108 -76.2081 109 -76.5075 110 -76.5075 111 -77.8316 112 -77.8316 113 -77.7800 114 -77.7800 115 -76.9396 116 -76.9396 117 -76.2033 118 -76.2033 119 -78.4895 120 -78.4895 121 -77.6834 122 -77.6834 123 -75.7591 124 -75.7591 125 -76.2386 126 -76.2386 127 -77.4604 128 -77.4604 129 -79.6315 130 -79.6315 131 -78.3244 132 -78.3244 133 -79.3591 134 -79.3591 135 -77.7207 136 -77.7207 137 -78.8211 138 -78.8211 139 -77.0771 140 -77.0771 141 -77.5798 142 -77.5798 143 -77.8548 144 -77.8548 145 -77.3323 146 -77.3323 147 -77.7987 148 -77.7987 149 -76.0909 150 -76.0909 151 -78.9532 152 -78.9532 153 -78.4553 154 -78.4553 155 -76.9171 156 -76.9171 157 -77.8172 158 -77.8172 159 -77.8640 160 -77.8640 161 -78.5240 162 -78.5240 163 -77.3559 164 -77.3559 165 -77.1838 166 -77.1838 167 -78.0668 168 -78.0668 169 -78.8786 170 -78.8786 171 -77.6444 172 -77.6444 173 -42.6930 174 -42.6930 175 -41.7039 176 -41.7039 177 -43.2730 178 -43.2730 179 -41.5538 180 -41.5538 181 -42.2336 182 -42.2336 183 -40.6532 184 -40.6532 185 -42.9147 186 -42.9147 187 -41.1315 188 -41.1315 189 -42.3889 190 -42.3889 191 -39.5012 192 -39.5012 193 -40.7395 194 -40.7395 195 -40.9049 196 -40.9049 197 -42.0617 198 -42.0617 199 -41.1640 200 -41.1640 201 -41.3357 202 -41.3357 203 -41.1779 204 -41.1779 205 -40.7679 206 -40.7679 207 -41.0363 208 -41.0363 209 -39.3581 210 -39.3581 211 -42.5336 212 -42.5336 213 -40.6815 214 -40.6815 215 -41.3861 216 -41.3861 217 -39.5122 218 -39.5122 219 -42.3420 220 -42.3420 221 -42.1684 222 -42.1684 223 -40.9505 224 -40.9505 225 -41.1391 226 -41.1391 227 -41.4761 228 -41.4761 229 -41.8576 230 -41.8576 231 -39.8159 232 -39.8159 233 -41.4964 234 -41.4964 235 -41.0794 236 -41.0794 237 -42.1020 238 -42.1020 239 -41.4928 240 -41.4928 241 -40.9127 242 -40.9127 243 -41.3419 244 -41.3419 245 -41.8971 246 -41.8971 247 -40.1402 248 -40.1402 249 -40.3111 250 -40.3111 251 -41.4444 252 -41.4444 253 -42.3880 254 -42.3880 255 -41.2069 256 -41.2069 257 -42.3883 258 -42.3883 259 -40.9328 260 -40.9328 E-fermi : -1.6262 XC(G=0): -5.0608 alpha+bet : -4.2727 Fermi energy: -1.6262143934 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2189 2.00000 2 -32.2189 2.00000 3 -31.8970 2.00000 4 -31.8970 2.00000 5 -31.2464 2.00000 6 -31.2464 2.00000 7 -30.7723 2.00000 8 -30.7723 2.00000 9 -30.7110 2.00000 10 -30.7110 2.00000 11 -30.3750 2.00000 12 -30.3750 2.00000 13 -29.9529 2.00000 14 -29.9529 2.00000 15 -29.6892 2.00000 16 -29.6891 2.00000 17 -27.3830 2.00000 18 -27.3392 2.00000 19 -26.7134 2.00000 20 -26.6687 2.00000 21 -26.6029 2.00000 22 -26.5685 2.00000 23 -26.5428 2.00000 24 -26.4954 2.00000 25 -25.7799 2.00000 26 -25.7126 2.00000 27 -25.3269 2.00000 28 -25.2539 2.00000 29 -24.8879 2.00000 30 -24.8270 2.00000 31 -24.6992 2.00000 32 -24.6536 2.00000 33 -24.2049 2.00000 34 -24.1812 2.00000 35 -24.0474 2.00000 36 -24.0158 2.00000 37 -23.7015 2.00000 38 -23.5715 2.00000 39 -23.4650 2.00000 40 -23.4632 2.00000 41 -23.3853 2.00000 42 -23.3755 2.00000 43 -23.2611 2.00000 44 -23.2373 2.00000 45 -23.2313 2.00000 46 -23.1878 2.00000 47 -23.1798 2.00000 48 -23.1226 2.00000 49 -23.1164 2.00000 50 -23.0710 2.00000 51 -23.0521 2.00000 52 -23.0486 2.00000 53 -23.0018 2.00000 54 -22.9845 2.00000 55 -22.7703 2.00000 56 -22.7673 2.00000 57 -22.6549 2.00000 58 -22.6150 2.00000 59 -22.5700 2.00000 60 -22.5657 2.00000 61 -22.5505 2.00000 62 -22.5162 2.00000 63 -22.5157 2.00000 64 -22.4893 2.00000 65 -22.4758 2.00000 66 -22.4607 2.00000 67 -22.4372 2.00000 68 -22.4353 2.00000 69 -22.4153 2.00000 70 -22.4045 2.00000 71 -22.4033 2.00000 72 -22.3802 2.00000 73 -22.3788 2.00000 74 -22.3777 2.00000 75 -22.3704 2.00000 76 -22.3460 2.00000 77 -22.3379 2.00000 78 -22.3253 2.00000 79 -22.3029 2.00000 80 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-0.045405 6.51134 3.76152 9.44693 -0.015556 0.093342 -0.045405 6.66434 3.68475 19.82255 -0.070847 0.025075 -0.061118 5.04661 16.08215 19.82255 0.070847 -0.025075 -0.061118 4.19339 6.05292 17.54713 -0.010636 0.000931 0.027566 7.51756 13.71398 17.54713 0.010636 -0.000931 0.027566 7.84072 13.73147 11.57929 0.004538 -0.003876 0.022699 3.87023 6.03543 11.57929 -0.004538 0.003876 0.022699 8.51364 6.83104 6.72629 -0.023199 -0.005764 -0.000837 3.19731 12.93585 6.72629 0.023199 0.005764 -0.000837 9.78718 16.72467 14.27703 -0.013282 -0.011846 0.019696 1.92378 3.04223 14.27703 0.013282 0.011846 0.019696 3.97566 18.07367 6.24636 -0.002032 -0.022859 -0.004964 7.73529 1.69323 6.24636 0.002032 0.022859 -0.004964 3.16523 8.13964 14.53654 0.000189 -0.030252 -0.030962 8.54572 11.62726 14.53654 -0.000189 0.030252 -0.030962 4.60460 19.49432 6.49012 0.020033 0.017634 -0.021761 7.10635 0.27258 6.49012 -0.020033 -0.017634 -0.021761 3.57076 9.45132 15.28214 -0.028933 -0.025872 -0.033602 8.14019 10.31558 15.28214 0.028933 0.025872 -0.033602 7.94680 8.34967 6.37211 0.003109 -0.001747 0.009989 3.76415 11.41722 6.37211 -0.003109 0.001747 0.009989 9.17329 18.22229 14.44329 0.023962 0.029348 -0.000051 2.53767 1.54461 14.44329 -0.023962 -0.029348 -0.000051 8.33892 9.75514 6.94093 0.005070 -0.007206 0.006970 3.37203 10.01176 6.94093 -0.005070 0.007206 0.006970 9.40618 19.49280 15.35721 0.020413 0.038240 0.019539 2.30477 0.27410 15.35721 -0.020413 -0.038240 0.019539 8.72008 14.65850 8.88846 0.027424 -0.008594 -0.022754 2.99087 5.10839 8.88846 -0.027424 0.008594 -0.022754 3.31172 4.95758 20.27649 0.005049 -0.013581 -0.014374 8.39923 14.80932 20.27649 -0.005049 0.013581 -0.014374 7.73826 4.76130 16.89141 0.012402 -0.014787 -0.000659 3.97269 15.00559 16.89141 -0.012402 0.014787 -0.000659 4.34033 14.81001 11.98705 -0.079641 0.076094 0.044923 7.37062 4.95689 11.98705 0.079641 -0.076094 0.044923 8.03662 16.02620 8.51179 -0.004184 0.022358 -0.025356 3.67433 3.74070 8.51179 0.004184 -0.022358 -0.025356 4.46071 3.94595 20.73887 -0.025234 0.029881 -0.069001 7.25025 15.82095 20.73887 0.025234 -0.029881 -0.069001 6.84559 6.01727 16.52153 0.008762 0.014953 -0.011426 4.86536 13.74962 16.52153 -0.008762 -0.014953 -0.011426 5.11517 13.53926 12.53474 0.006305 -0.015088 0.028201 6.59579 6.22763 12.53474 -0.006305 0.015088 0.028201 3.42659 18.23673 12.49315 0.000959 0.040334 -0.011600 8.28437 1.53017 12.49315 -0.000959 -0.040334 -0.011600 8.99619 0.92256 17.07869 0.009475 -0.009680 0.031698 2.71477 18.84434 17.07869 -0.009475 0.009680 0.031698 2.31244 8.20642 20.35533 0.017047 0.006703 0.003336 9.39851 11.56048 20.35533 -0.017047 -0.006703 0.003336 10.10845 10.68113 9.03690 -0.025896 0.025423 -0.034398 1.60250 9.08576 9.03690 0.025896 -0.025423 -0.034398 4.04937 19.55585 13.16584 0.028601 -0.023107 -0.027207 7.66158 0.21105 13.16584 -0.028601 0.023107 -0.027207 7.69643 1.50465 16.49827 0.101892 0.036586 -0.011482 4.01452 18.26225 16.49827 -0.101892 -0.036586 -0.011482 3.58987 8.97675 20.78800 -0.005969 -0.024145 -0.002361 8.12108 10.79015 20.78800 0.005969 0.024145 -0.002361 9.01648 11.44386 8.30423 -0.033261 -0.017660 0.015736 2.69447 8.32304 8.30423 0.033261 0.017660 0.015736 7.43706 18.89435 9.14696 -0.021102 -0.007070 0.028991 4.27389 0.87255 9.14696 0.021102 0.007070 0.028991 3.67202 1.58395 20.28455 -0.022886 -0.046519 -0.009646 8.03893 18.18294 20.28455 0.022886 0.046519 -0.009646 6.43138 8.95214 17.09182 0.064515 0.000528 -0.030468 5.27957 10.81475 17.09182 -0.064515 -0.000528 -0.030468 4.67181 11.09713 12.72272 0.006603 -0.005942 -0.008713 7.03914 8.66977 12.72272 -0.006603 0.005942 -0.008713 8.58887 18.47963 8.20832 -0.006772 0.042828 0.046942 3.12208 1.28727 8.20832 0.006772 -0.042828 0.046942 2.19493 1.20436 20.76994 0.002342 -0.022657 -0.034893 9.51602 18.56253 20.76994 -0.002342 0.022657 -0.034893 7.71675 8.48329 16.31654 -0.029959 0.013738 -0.008122 3.99421 11.28360 16.31654 0.029959 -0.013738 -0.008122 3.85864 9.80827 13.05668 0.016929 -0.007332 0.019609 7.85232 9.95863 13.05668 -0.016929 0.007332 0.019609 4.86992 16.05404 8.51989 0.013525 -0.016293 0.004185 6.84103 3.71285 8.51989 -0.013525 0.016293 0.004185 7.23846 4.09220 20.48768 0.059013 0.042436 0.055872 4.47250 15.67470 20.48768 -0.059013 -0.042436 0.055872 3.93999 6.05443 16.59942 -0.005600 0.003633 -0.027396 7.77096 13.71246 16.59942 0.005600 -0.003633 -0.027396 7.89839 13.82396 12.57205 0.001921 -0.002151 -0.025887 3.81256 5.94294 12.57205 -0.001921 0.002151 -0.025887 5.12113 16.91266 9.81894 0.009705 0.063756 0.020058 6.58982 2.85424 9.81894 -0.009705 -0.063756 0.020058 7.12294 2.81244 19.61892 0.002329 -0.053881 -0.012398 4.58802 16.95446 19.61892 -0.002329 0.053881 -0.012398 4.30636 7.00456 17.82680 -0.032540 -0.036018 -0.017787 7.40460 12.76234 17.82680 0.032540 0.036018 -0.017787 8.24810 12.84937 11.38594 0.007060 0.019907 0.012199 3.46285 6.91753 11.38594 -0.007060 -0.019907 0.012199 8.20891 5.92446 6.46634 0.013859 0.007858 -0.003631 3.50205 13.84243 6.46634 -0.013859 -0.007858 -0.003631 9.29195 15.91137 14.55320 0.009033 0.039636 -0.021151 2.41900 3.85552 14.55320 -0.009033 -0.039636 -0.021151 9.49817 6.78952 6.82332 -0.016851 -0.002620 0.001793 2.21278 12.97737 6.82332 0.016851 0.002620 0.001793 10.66857 16.67386 14.73750 0.013277 -0.008220 0.015117 1.04239 3.09304 14.73750 -0.013277 0.008220 0.015117 ----------------------------------------------------------------------------------- total drift: 0.000001 -0.000003 0.036832 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0159143449 eV energy without entropy= -1372.0159143449 energy(sigma->0) = -1372.01591434 d Force = 0.1131258E-01[ 0.375E-02, 0.189E-01] d Energy = 0.1156724E-01-0.255E-03 d Force =-0.8209567E+02[-0.821E+02,-0.821E+02] d Ewald =-0.8209566E+02-0.956E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.5743783E-02 (-0.1758793E+00) number of electron 1119.9999933 magnetization augmentation part 70.0351619 magnetization free energy = -0.135013255517E+04 energy without entropy= -0.135013255517E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3749997E-02 (-0.4229202E-02) number of electron 1119.9999933 magnetization augmentation part 70.0361008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0782 1.0782 free energy = -0.135013630517E+04 energy without entropy= -0.135013630517E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2918807E-03 (-0.1115896E-03) number of electron 1119.9999933 magnetization augmentation part 70.0352124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4828 1.0437 1.9220 free energy = -0.135013601329E+04 energy without entropy= -0.135013601329E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5031572E-04 (-0.6767304E-04) number of electron 1119.9999933 magnetization augmentation part 70.0352124 magnetization free energy = -0.135013596297E+04 energy without entropy= -0.135013596297E+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 -39.4990 2 -39.4990 3 -38.0553 4 -38.0553 5 -39.1600 6 -39.1600 7 -37.6417 8 -37.6417 9 -37.9762 10 -37.9762 11 -37.2343 12 -37.2343 13 -36.9609 14 -36.9609 15 -38.5169 16 -38.5169 17 -41.8143 18 -43.7849 19 -43.3782 20 -41.9017 21 -42.3288 22 -42.3288 23 -41.1423 24 -41.1423 25 -42.1842 26 -42.1842 27 -41.1160 28 -41.1160 29 -40.9271 30 -40.9271 31 -42.6118 32 -42.6118 33 -98.1787 34 -98.1787 35 -97.3442 36 -97.3442 37 -96.4886 38 -96.4886 39 -98.9207 40 -98.9207 41 -98.2940 42 -98.2940 43 -96.3369 44 -96.3369 45 -96.9064 46 -96.9064 47 -98.1294 48 -98.1294 49 -97.1398 50 -97.1398 51 -96.3602 52 -96.3602 53 -96.5996 54 -96.5996 55 -95.9229 56 -95.9229 57 -95.8848 58 -95.8848 59 -95.6594 60 -95.6594 61 -94.3787 62 -94.3787 63 -97.2754 64 -97.2754 65 -77.7977 66 -77.7977 67 -76.1600 68 -76.1600 69 -76.4431 70 -76.4431 71 -77.8921 72 -77.8921 73 -77.8619 74 -77.8619 75 -76.8092 76 -76.8092 77 -76.4016 78 -76.4016 79 -78.3442 80 -78.3442 81 -77.6478 82 -77.6478 83 -76.8609 84 -76.8609 85 -76.1192 86 -76.1192 87 -78.4431 88 -78.4431 89 -77.6482 90 -77.6482 91 -77.0121 92 -77.0121 93 -75.6913 94 -75.6913 95 -78.6941 96 -78.6941 97 -78.1444 98 -78.1444 99 -75.7005 100 -75.7005 101 -76.6839 102 -76.6839 103 -77.6569 104 -77.6569 105 -77.8808 106 -77.8808 107 -76.2138 108 -76.2138 109 -76.5005 110 -76.5005 111 -77.8279 112 -77.8279 113 -77.7782 114 -77.7782 115 -76.9325 116 -76.9325 117 -76.2007 118 -76.2007 119 -78.4848 120 -78.4848 121 -77.6860 122 -77.6860 123 -75.7654 124 -75.7654 125 -76.2614 126 -76.2614 127 -77.4613 128 -77.4613 129 -79.6306 130 -79.6306 131 -78.3186 132 -78.3186 133 -79.3559 134 -79.3559 135 -77.7194 136 -77.7194 137 -78.8176 138 -78.8176 139 -77.0748 140 -77.0748 141 -77.5780 142 -77.5780 143 -77.8489 144 -77.8489 145 -77.3333 146 -77.3333 147 -77.7944 148 -77.7944 149 -76.1050 150 -76.1050 151 -78.9509 152 -78.9509 153 -78.4580 154 -78.4580 155 -76.9119 156 -76.9119 157 -77.8030 158 -77.8030 159 -77.8658 160 -77.8658 161 -78.5184 162 -78.5184 163 -77.3569 164 -77.3569 165 -77.1834 166 -77.1834 167 -78.0624 168 -78.0624 169 -78.8782 170 -78.8782 171 -77.6457 172 -77.6457 173 -42.6859 174 -42.6859 175 -41.6953 176 -41.6953 177 -43.2694 178 -43.2694 179 -41.5522 180 -41.5522 181 -42.2338 182 -42.2338 183 -40.6541 184 -40.6541 185 -42.9092 186 -42.9092 187 -41.1269 188 -41.1269 189 -42.3834 190 -42.3834 191 -39.4985 192 -39.4985 193 -40.7344 194 -40.7344 195 -40.8709 196 -40.8709 197 -42.0529 198 -42.0529 199 -41.1796 200 -41.1796 201 -41.3314 202 -41.3314 203 -41.1753 204 -41.1753 205 -40.7776 206 -40.7776 207 -41.0290 208 -41.0290 209 -39.3782 210 -39.3782 211 -42.5362 212 -42.5362 213 -40.6852 214 -40.6852 215 -41.3729 216 -41.3729 217 -39.5327 218 -39.5327 219 -42.3458 220 -42.3458 221 -42.1680 222 -42.1680 223 -40.9575 224 -40.9575 225 -41.1356 226 -41.1356 227 -41.4795 228 -41.4795 229 -41.8766 230 -41.8766 231 -39.8083 232 -39.8083 233 -41.4867 234 -41.4867 235 -41.0847 236 -41.0847 237 -42.0961 238 -42.0961 239 -41.4794 240 -41.4794 241 -40.9108 242 -40.9108 243 -41.3471 244 -41.3471 245 -41.8714 246 -41.8714 247 -40.1377 248 -40.1377 249 -40.3153 250 -40.3153 251 -41.4438 252 -41.4438 253 -42.3903 254 -42.3903 255 -41.2153 256 -41.2153 257 -42.3902 258 -42.3902 259 -40.9341 260 -40.9341 E-fermi : -1.6248 XC(G=0): -5.0600 alpha+bet : -4.2727 Fermi energy: -1.6248138956 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2177 2.00000 2 -32.2177 2.00000 3 -31.8979 2.00000 4 -31.8979 2.00000 5 -31.2463 2.00000 6 -31.2463 2.00000 7 -30.7715 2.00000 8 -30.7715 2.00000 9 -30.7110 2.00000 10 -30.7110 2.00000 11 -30.3759 2.00000 12 -30.3759 2.00000 13 -29.9577 2.00000 14 -29.9577 2.00000 15 -29.6932 2.00000 16 -29.6932 2.00000 17 -27.3780 2.00000 18 -27.3341 2.00000 19 -26.7125 2.00000 20 -26.6679 2.00000 21 -26.6058 2.00000 22 -26.5625 2.00000 23 -26.5455 2.00000 24 -26.4895 2.00000 25 -25.7774 2.00000 26 -25.7097 2.00000 27 -25.3201 2.00000 28 -25.2478 2.00000 29 -24.8810 2.00000 30 -24.8200 2.00000 31 -24.7049 2.00000 32 -24.6592 2.00000 33 -24.2000 2.00000 34 -24.1764 2.00000 35 -24.0452 2.00000 36 -24.0136 2.00000 37 -23.7036 2.00000 38 -23.5736 2.00000 39 -23.4583 2.00000 40 -23.4564 2.00000 41 -23.3865 2.00000 42 -23.3765 2.00000 43 -23.2508 2.00000 44 -23.2439 2.00000 45 -23.2179 2.00000 46 -23.1789 2.00000 47 -23.1680 2.00000 48 -23.1247 2.00000 49 -23.1139 2.00000 50 -23.0773 2.00000 51 -23.0517 2.00000 52 -23.0510 2.00000 53 -22.9975 2.00000 54 -22.9802 2.00000 55 -22.7692 2.00000 56 -22.7660 2.00000 57 -22.6519 2.00000 58 -22.6121 2.00000 59 -22.5713 2.00000 60 -22.5631 2.00000 61 -22.5400 2.00000 62 -22.5105 2.00000 63 -22.5093 2.00000 64 -22.4819 2.00000 65 -22.4629 2.00000 66 -22.4582 2.00000 67 -22.4355 2.00000 68 -22.4316 2.00000 69 -22.4088 2.00000 70 -22.4043 2.00000 71 -22.4038 2.00000 72 -22.3905 2.00000 73 -22.3851 2.00000 74 -22.3729 2.00000 75 -22.3708 2.00000 76 -22.3444 2.00000 77 -22.3408 2.00000 78 -22.3195 2.00000 79 -22.3008 2.00000 80 -22.2838 2.00000 81 -22.2769 2.00000 82 -22.2678 2.00000 83 -22.2242 2.00000 84 -22.2241 2.00000 85 -22.2235 2.00000 86 -22.1948 2.00000 87 -22.1018 2.00000 88 -22.0859 2.00000 89 -22.0410 2.00000 90 -22.0397 2.00000 91 -21.8692 2.00000 92 -21.8540 2.00000 93 -21.8539 2.00000 94 -21.8289 2.00000 95 -21.6470 2.00000 96 -21.6460 2.00000 97 -21.6261 2.00000 98 -21.5910 2.00000 99 -21.5397 2.00000 100 -21.5322 2.00000 101 -21.5142 2.00000 102 -21.5071 2.00000 103 -21.4713 2.00000 104 -21.4284 2.00000 105 -21.1700 2.00000 106 -21.1649 2.00000 107 -21.0968 2.00000 108 -21.0854 2.00000 109 -21.0037 2.00000 110 -20.9534 2.00000 111 -20.9373 2.00000 112 -20.8859 2.00000 113 -20.7093 2.00000 114 -20.6587 2.00000 115 -20.6158 2.00000 116 -20.6014 2.00000 117 -20.5689 2.00000 118 -20.5686 2.00000 119 -20.5492 2.00000 120 -20.5420 2.00000 121 -20.5012 2.00000 122 -20.4532 2.00000 123 -20.4383 2.00000 124 -20.4204 2.00000 125 -16.9182 2.00000 126 -16.9177 2.00000 127 -16.7471 2.00000 128 -16.7465 2.00000 129 -16.3116 2.00000 130 -16.3110 2.00000 131 -15.9855 2.00000 132 -15.9855 2.00000 133 -15.7719 2.00000 134 -15.7716 2.00000 135 -15.6745 2.00000 136 -15.6741 2.00000 137 -15.6289 2.00000 138 -15.6283 2.00000 139 -15.5975 2.00000 140 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13.71433 17.54746 0.023530 0.018678 -0.002798 7.84080 13.73139 11.57982 -0.008450 0.013796 -0.007908 3.87015 6.03550 11.57982 0.008450 -0.013796 -0.007908 8.51391 6.83128 6.72741 -0.028606 0.001783 0.000588 3.19704 12.93561 6.72741 0.028606 -0.001783 0.000588 9.78711 16.72443 14.27761 -0.001246 0.006281 0.014098 1.92384 3.04247 14.27761 0.001246 -0.006281 0.014098 3.97685 18.07392 6.24668 -0.005845 -0.003715 -0.007247 7.73410 1.69297 6.24668 0.005845 0.003715 -0.007247 3.16254 8.13882 14.53583 0.000104 -0.013135 -0.035412 8.54841 11.62808 14.53583 -0.000104 0.013135 -0.035412 4.60549 19.49577 6.48778 0.009394 0.011789 -0.025945 7.10546 0.27113 6.48778 -0.009394 -0.011789 -0.025945 3.56866 9.44920 15.28234 -0.021315 -0.017700 -0.021176 8.14230 10.31770 15.28234 0.021315 0.017700 -0.021176 7.94786 8.34994 6.37420 0.007464 -0.011715 0.011355 3.76309 11.41695 6.37420 -0.007464 0.011715 0.011355 9.17464 18.22365 14.44348 0.024733 0.029265 0.005810 2.53631 1.54325 14.44348 -0.024733 -0.029265 0.005810 8.34001 9.75580 6.94309 0.003598 -0.011015 0.005455 3.37094 10.01110 6.94309 -0.003598 0.011015 0.005455 9.40814 19.49460 15.35781 0.016988 0.033336 0.013948 2.30281 0.27229 15.35781 -0.016988 -0.033336 0.013948 8.72059 14.65876 8.88779 0.021413 -0.004797 -0.018280 2.99036 5.10814 8.88779 -0.021413 0.004797 -0.018280 3.31188 4.95696 20.27657 0.011375 -0.018728 -0.016319 8.39907 14.80994 20.27657 -0.011375 0.018728 -0.016319 7.73795 4.76122 16.89097 -0.001063 -0.001943 0.007619 3.97300 15.00567 16.89097 0.001063 0.001943 0.007619 4.33875 14.81009 11.98735 -0.021372 0.016000 0.013203 7.37220 4.95681 11.98735 0.021372 -0.016000 0.013203 8.03665 16.02670 8.51147 -0.005178 0.003828 -0.006036 3.67430 3.74019 8.51147 0.005178 -0.003828 -0.006036 4.46213 3.94689 20.73748 0.006575 0.008120 -0.011508 7.24882 15.82001 20.73748 -0.006575 -0.008120 -0.011508 6.84607 6.01815 16.52128 0.009951 0.009988 -0.003303 4.86489 13.74874 16.52128 -0.009951 -0.009988 -0.003303 5.11587 13.53950 12.53404 0.010735 -0.021342 0.026687 6.59509 6.22740 12.53404 -0.010735 0.021342 0.026687 3.42788 18.23767 12.49279 -0.005649 0.015610 -0.006923 8.28308 1.52922 12.49279 0.005649 -0.015610 -0.006923 9.00003 0.91827 17.08479 0.011047 -0.011952 0.027195 2.71092 18.84863 17.08479 -0.011047 0.011952 0.027195 2.31349 8.20602 20.35483 -0.011194 -0.014596 -0.008012 9.39746 11.56088 20.35483 0.011194 0.014596 -0.008012 10.10936 10.68287 9.03695 -0.005883 0.023699 -0.024688 1.60159 9.08403 9.03695 0.005883 -0.023699 -0.024688 4.04945 19.55635 13.16556 0.035148 -0.018339 -0.010802 7.66150 0.21054 13.16556 -0.035148 0.018339 -0.010802 7.70830 1.50869 16.49816 0.098692 0.029851 -0.012198 4.00266 18.25821 16.49816 -0.098692 -0.029851 -0.012198 3.58800 8.97466 20.78713 0.011990 -0.006892 0.003511 8.12295 10.79223 20.78713 -0.011990 0.006892 0.003511 9.01788 11.44455 8.30461 -0.042233 0.007028 0.005443 2.69307 8.32235 8.30461 0.042233 -0.007028 0.005443 7.43572 18.89470 9.14943 -0.010312 -0.011632 0.021516 4.27523 0.87219 9.14943 0.010312 0.011632 0.021516 3.67167 1.58504 20.28398 0.003595 -0.009730 -0.011777 8.03929 18.18186 20.28398 -0.003595 0.009730 -0.011777 6.43232 8.95229 17.09170 0.029990 -0.009122 -0.016831 5.27863 10.81461 17.09170 -0.029990 0.009122 -0.016831 4.66824 11.09759 12.72267 0.021237 0.013591 -0.015192 7.04271 8.66930 12.72267 -0.021237 -0.013591 -0.015192 8.58563 18.47941 8.20840 0.006587 -0.005382 0.007662 3.12532 1.28749 8.20840 -0.006587 0.005382 0.007662 2.19444 1.20509 20.76871 0.002478 -0.018344 -0.033638 9.51651 18.56181 20.76871 -0.002478 0.018344 -0.033638 7.71561 8.48396 16.31424 -0.026993 0.012073 -0.007629 3.99535 11.28294 16.31424 0.026993 -0.012073 -0.007629 3.85984 9.80923 13.05592 0.005303 -0.028298 0.018788 7.85111 9.95767 13.05592 -0.005303 0.028298 0.018788 4.86916 16.05457 8.51966 0.016879 -0.017640 0.009673 6.84180 3.71232 8.51966 -0.016879 0.017640 0.009673 7.24175 4.09257 20.48669 0.023028 0.015520 0.013986 4.46920 15.67433 20.48669 -0.023028 -0.015520 0.013986 3.94112 6.05395 16.59918 -0.002947 0.001718 -0.016432 7.76983 13.71294 16.59918 0.002947 -0.001718 -0.016432 7.89751 13.82424 12.57186 0.005044 -0.003021 -0.001844 3.81344 5.94266 12.57186 -0.005044 0.003021 -0.001844 5.12342 16.91460 9.81867 0.016239 -0.007600 -0.008562 6.58753 2.85230 9.81867 -0.016239 0.007600 -0.008562 7.12181 2.81149 19.61855 -0.008260 -0.027055 -0.004860 4.58914 16.95541 19.61855 0.008260 0.027055 -0.004860 4.30526 7.00395 17.82634 -0.025359 -0.013235 -0.006949 7.40569 12.76295 17.82634 0.025359 0.013235 -0.006949 8.24835 12.84978 11.38634 0.011799 0.007118 0.011423 3.46260 6.91712 11.38634 -0.011799 -0.007118 0.011423 8.20911 5.92509 6.46718 0.009967 -0.000652 -0.006379 3.50184 13.84180 6.46718 -0.009967 0.000652 -0.006379 9.29165 15.91182 14.55327 -0.001973 0.021279 -0.014289 2.41930 3.85507 14.55327 0.001973 -0.021279 -0.014289 9.49817 6.78926 6.82443 -0.005852 -0.001317 0.002612 2.21278 12.97763 6.82443 0.005852 0.001317 0.002612 10.66862 16.67323 14.73798 0.009254 -0.007045 0.013306 1.04233 3.09366 14.73798 -0.009254 0.007045 0.013306 ----------------------------------------------------------------------------------- total drift: 0.000001 -0.000003 0.016287 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0252201646 eV energy without entropy= -1372.0252201646 energy(sigma->0) = -1372.02522016 d Force = 0.8965900E-02[ 0.508E-02, 0.128E-01] d Energy = 0.9305820E-02-0.340E-03 d Force =-0.2921067E+02[-0.292E+02,-0.292E+02] d Ewald =-0.2921066E+02-0.237E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009306 1 .order -0.008966 -0.012847 -0.005084 (g-gl).g = 0.387E-01 g.g = 0.418E-01 gl.gl = 0.365E-01 g(Force) = 0.418E-01 g(Stress)= 0.000E+00 ortho = 0.545E-02 gamma = 1.06264 trial = 0.26987 opt step = 0.44661 (harmonic = 0.44661) maximal distance =0.01963557 next E = -1372.026545 (d E = -0.01063) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.6935025E-03 (-0.7588646E-01) number of electron 1119.9999928 magnetization augmentation part 70.0334696 magnetization free energy = -0.135013670679E+04 energy without entropy= -0.135013670679E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1593479E-02 (-0.1831147E-02) number of electron 1119.9999928 magnetization augmentation part 70.0341479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0927 1.0927 free energy = -0.135013830027E+04 energy without entropy= -0.135013830027E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1400553E-03 (-0.5047836E-04) number of electron 1119.9999928 magnetization augmentation part 70.0336503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4852 1.0350 1.9354 free energy = -0.135013816021E+04 energy without entropy= -0.135013816021E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.2654194E-04 (-0.3180731E-04) number of electron 1119.9999928 magnetization augmentation part 70.0336503 magnetization free energy = -0.135013813367E+04 energy without entropy= -0.135013813367E+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 -39.4985 2 -39.4985 3 -38.0548 4 -38.0548 5 -39.1621 6 -39.1621 7 -37.6423 8 -37.6423 9 -37.9770 10 -37.9770 11 -37.2377 12 -37.2377 13 -36.9629 14 -36.9629 15 -38.5174 16 -38.5174 17 -41.8136 18 -43.7852 19 -43.3881 20 -41.8911 21 -42.3256 22 -42.3256 23 -41.1395 24 -41.1395 25 -42.1849 26 -42.1849 27 -41.1182 28 -41.1182 29 -40.9181 30 -40.9181 31 -42.6097 32 -42.6097 33 -98.1811 34 -98.1811 35 -97.3447 36 -97.3447 37 -96.4888 38 -96.4888 39 -98.9194 40 -98.9194 41 -98.2962 42 -98.2962 43 -96.3375 44 -96.3375 45 -96.9034 46 -96.9034 47 -98.1277 48 -98.1277 49 -97.1400 50 -97.1400 51 -96.3592 52 -96.3592 53 -96.6009 54 -96.6009 55 -95.9205 56 -95.9205 57 -95.8875 58 -95.8875 59 -95.6639 60 -95.6639 61 -94.3817 62 -94.3817 63 -97.2750 64 -97.2750 65 -77.7988 66 -77.7988 67 -76.1658 68 -76.1658 69 -76.4274 70 -76.4274 71 -77.8934 72 -77.8934 73 -77.8648 74 -77.8648 75 -76.8152 76 -76.8152 77 -76.3913 78 -76.3913 79 -78.3361 80 -78.3361 81 -77.6562 82 -77.6562 83 -76.8606 84 -76.8606 85 -76.1187 86 -76.1187 87 -78.4490 88 -78.4490 89 -77.6488 90 -77.6488 91 -77.0124 92 -77.0124 93 -75.7036 94 -75.7036 95 -78.6936 96 -78.6936 97 -78.1576 98 -78.1576 99 -75.6934 100 -75.6934 101 -76.6802 102 -76.6802 103 -77.6497 104 -77.6497 105 -77.8715 106 -77.8715 107 -76.2182 108 -76.2182 109 -76.4951 110 -76.4951 111 -77.8253 112 -77.8253 113 -77.7767 114 -77.7767 115 -76.9274 116 -76.9274 117 -76.1971 118 -76.1971 119 -78.4814 120 -78.4814 121 -77.6889 122 -77.6889 123 -75.7667 124 -75.7667 125 -76.2728 126 -76.2728 127 -77.4619 128 -77.4619 129 -79.6318 130 -79.6318 131 -78.3129 132 -78.3129 133 -79.3528 134 -79.3528 135 -77.7187 136 -77.7187 137 -78.8158 138 -78.8158 139 -77.0724 140 -77.0724 141 -77.5764 142 -77.5764 143 -77.8451 144 -77.8451 145 -77.3351 146 -77.3351 147 -77.7903 148 -77.7903 149 -76.1150 150 -76.1150 151 -78.9487 152 -78.9487 153 -78.4601 154 -78.4601 155 -76.9068 156 -76.9068 157 -77.7906 158 -77.7906 159 -77.8669 160 -77.8669 161 -78.5146 162 -78.5146 163 -77.3575 164 -77.3575 165 -77.1827 166 -77.1827 167 -78.0592 168 -78.0592 169 -78.8788 170 -78.8788 171 -77.6471 172 -77.6471 173 -42.6828 174 -42.6828 175 -41.6872 176 -41.6872 177 -43.2688 178 -43.2688 179 -41.5486 180 -41.5486 181 -42.2344 182 -42.2344 183 -40.6555 184 -40.6555 185 -42.9059 186 -42.9059 187 -41.1247 188 -41.1247 189 -42.3800 190 -42.3800 191 -39.4956 192 -39.4956 193 -40.7306 194 -40.7306 195 -40.8482 196 -40.8482 197 -42.0474 198 -42.0474 199 -41.1884 200 -41.1884 201 -41.3277 202 -41.3277 203 -41.1725 204 -41.1725 205 -40.7852 206 -40.7852 207 -41.0244 208 -41.0244 209 -39.3910 210 -39.3910 211 -42.5380 212 -42.5380 213 -40.6886 214 -40.6886 215 -41.3650 216 -41.3650 217 -39.5461 218 -39.5461 219 -42.3488 220 -42.3488 221 -42.1689 222 -42.1689 223 -40.9609 224 -40.9609 225 -41.1295 226 -41.1295 227 -41.4800 228 -41.4800 229 -41.8911 230 -41.8911 231 -39.8018 232 -39.8018 233 -41.4763 234 -41.4763 235 -41.0862 236 -41.0862 237 -42.0925 238 -42.0925 239 -41.4700 240 -41.4700 241 -40.9080 242 -40.9080 243 -41.3495 244 -41.3495 245 -41.8545 246 -41.8545 247 -40.1359 248 -40.1359 249 -40.3164 250 -40.3164 251 -41.4425 252 -41.4425 253 -42.3928 254 -42.3928 255 -41.2213 256 -41.2213 257 -42.3921 258 -42.3921 259 -40.9357 260 -40.9357 E-fermi : -1.6243 XC(G=0): -5.0599 alpha+bet : -4.2727 Fermi energy: -1.6242793598 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2171 2.00000 2 -32.2171 2.00000 3 -31.9000 2.00000 4 -31.9000 2.00000 5 -31.2468 2.00000 6 -31.2468 2.00000 7 -30.7710 2.00000 8 -30.7710 2.00000 9 -30.7118 2.00000 10 -30.7118 2.00000 11 -30.3766 2.00000 12 -30.3766 2.00000 13 -29.9610 2.00000 14 -29.9610 2.00000 15 -29.6951 2.00000 16 -29.6951 2.00000 17 -27.3743 2.00000 18 -27.3304 2.00000 19 -26.7133 2.00000 20 -26.6688 2.00000 21 -26.6085 2.00000 22 -26.5577 2.00000 23 -26.5481 2.00000 24 -26.4848 2.00000 25 -25.7759 2.00000 26 -25.7080 2.00000 27 -25.3136 2.00000 28 -25.2419 2.00000 29 -24.8749 2.00000 30 -24.8137 2.00000 31 -24.7091 2.00000 32 -24.6633 2.00000 33 -24.1986 2.00000 34 -24.1750 2.00000 35 -24.0436 2.00000 36 -24.0121 2.00000 37 -23.7047 2.00000 38 -23.5749 2.00000 39 -23.4541 2.00000 40 -23.4522 2.00000 41 -23.3880 2.00000 42 -23.3778 2.00000 43 -23.2495 2.00000 44 -23.2438 2.00000 45 -23.2091 2.00000 46 -23.1737 2.00000 47 -23.1600 2.00000 48 -23.1254 2.00000 49 -23.1124 2.00000 50 -23.0823 2.00000 51 -23.0526 2.00000 52 -23.0492 2.00000 53 -22.9926 2.00000 54 -22.9752 2.00000 55 -22.7677 2.00000 56 -22.7646 2.00000 57 -22.6502 2.00000 58 -22.6108 2.00000 59 -22.5775 2.00000 60 -22.5630 2.00000 61 -22.5358 2.00000 62 -22.5051 2.00000 63 -22.5040 2.00000 64 -22.4775 2.00000 65 -22.4577 2.00000 66 -22.4533 2.00000 67 -22.4339 2.00000 68 -22.4261 2.00000 69 -22.4088 2.00000 70 -22.4066 2.00000 71 -22.4011 2.00000 72 -22.3957 2.00000 73 -22.3871 2.00000 74 -22.3749 2.00000 75 -22.3626 2.00000 76 -22.3434 2.00000 77 -22.3428 2.00000 78 -22.3146 2.00000 79 -22.2991 2.00000 80 -22.2898 2.00000 81 -22.2755 2.00000 82 -22.2660 2.00000 83 -22.2234 2.00000 84 -22.2209 2.00000 85 -22.2201 2.00000 86 -22.1943 2.00000 87 -22.1044 2.00000 88 -22.0884 2.00000 89 -22.0366 2.00000 90 -22.0353 2.00000 91 -21.8721 2.00000 92 -21.8538 2.00000 93 -21.8536 2.00000 94 -21.8320 2.00000 95 -21.6473 2.00000 96 -21.6461 2.00000 97 -21.6275 2.00000 98 -21.5898 2.00000 99 -21.5438 2.00000 100 -21.5328 2.00000 101 -21.5131 2.00000 102 -21.5061 2.00000 103 -21.4664 2.00000 104 -21.4231 2.00000 105 -21.1602 2.00000 106 -21.1538 2.00000 107 -21.0887 2.00000 108 -21.0722 2.00000 109 -21.0085 2.00000 110 -20.9648 2.00000 111 -20.9460 2.00000 112 -20.8972 2.00000 113 -20.7043 2.00000 114 -20.6518 2.00000 115 -20.6151 2.00000 116 -20.5912 2.00000 117 -20.5726 2.00000 118 -20.5663 2.00000 119 -20.5534 2.00000 120 -20.5510 2.00000 121 -20.5080 2.00000 122 -20.4592 2.00000 123 -20.4372 2.00000 124 -20.4181 2.00000 125 -16.9180 2.00000 126 -16.9175 2.00000 127 -16.7472 2.00000 128 -16.7467 2.00000 129 -16.3123 2.00000 130 -16.3117 2.00000 131 -15.9847 2.00000 132 -15.9847 2.00000 133 -15.7713 2.00000 134 -15.7710 2.00000 135 -15.6742 2.00000 136 -15.6739 2.00000 137 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.90002 5.53761 6.67241 0.002872 0.002082 0.004292 6.81093 14.22929 6.67241 -0.002872 -0.002082 0.004292 5.68509 15.93050 14.58754 -0.013376 0.006750 -0.004645 6.02586 3.83640 14.58754 0.013376 -0.006750 -0.004645 10.78469 15.97901 6.47245 -0.014107 -0.009582 -0.015632 0.92626 3.78788 6.47245 0.014107 0.009582 -0.015632 9.68772 6.08400 14.38181 -0.002687 -0.012122 0.010052 2.02323 13.68289 14.38181 0.002687 0.012122 0.010052 9.79749 15.91007 11.60633 0.001292 -0.015442 0.012036 1.91346 3.85682 11.60633 -0.001292 0.015442 0.012036 2.00610 4.10723 17.89546 -0.000754 -0.005413 0.004348 9.70486 15.65967 17.89546 0.000754 0.005413 0.004348 8.86350 6.21491 19.43535 0.006692 0.007001 0.003991 2.84745 13.55199 19.43535 -0.006692 -0.007001 0.003991 3.06155 13.83300 9.64729 -0.002718 0.006436 0.021748 8.64940 5.93389 9.64729 0.002718 -0.006436 0.021748 4.80091 0.00000 14.56819 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-0.017567 7.51739 13.71456 17.54767 0.028052 0.028990 -0.017567 7.84086 13.73135 11.58016 -0.012256 0.025742 -0.026490 3.87009 6.03555 11.58016 0.012256 -0.025742 -0.026490 8.51409 6.83144 6.72815 -0.030880 0.003455 0.003472 3.19686 12.93546 6.72815 0.030880 -0.003455 0.003472 9.78707 16.72427 14.27798 0.008695 0.017716 0.013373 1.92388 3.04263 14.27798 -0.008695 -0.017716 0.013373 3.97763 18.07409 6.24689 -0.008079 0.008480 -0.008732 7.73332 1.69281 6.24689 0.008079 -0.008480 -0.008732 3.16078 8.13829 14.53537 -0.000072 -0.001692 -0.038251 8.55017 11.62861 14.53537 0.000072 0.001692 -0.038251 4.60607 19.49671 6.48624 0.002424 0.007900 -0.028756 7.10489 0.27018 6.48624 -0.002424 -0.007900 -0.028756 3.56728 9.44782 15.28248 -0.016057 -0.012061 -0.012347 8.14368 10.31908 15.28248 0.016057 0.012061 -0.012347 7.94856 8.35012 6.37556 0.010617 -0.018162 0.012859 3.76239 11.41678 6.37556 -0.010617 0.018162 0.012859 9.17553 18.22454 14.44360 0.025549 0.029561 0.009867 2.53542 1.54236 14.44360 -0.025549 -0.029561 0.009867 8.34073 9.75623 6.94450 0.002725 -0.013594 0.004676 3.37023 10.01067 6.94450 -0.002725 0.013594 0.004676 9.40942 19.49578 15.35821 0.015241 0.030317 0.010646 2.30153 0.27111 15.35821 -0.015241 -0.030317 0.010646 8.72093 14.65893 8.88734 0.017278 -0.002373 -0.015101 2.99003 5.10797 8.88734 -0.017278 0.002373 -0.015101 3.31198 4.95656 20.27663 0.015795 -0.022297 -0.017392 8.39897 14.81034 20.27663 -0.015795 0.022297 -0.017392 7.73775 4.76117 16.89068 -0.010293 0.006988 0.013448 3.97320 15.00573 16.89068 0.010293 -0.006988 0.013448 4.33771 14.81014 11.98754 0.016187 -0.022356 -0.007121 7.37324 4.95676 11.98754 -0.016187 0.022356 -0.007121 8.03666 16.02703 8.51126 -0.005785 -0.008394 0.006962 3.67429 3.73986 8.51126 0.005785 0.008394 0.006962 4.46306 3.94750 20.73656 0.027985 -0.006620 0.026748 7.24789 15.81940 20.73656 -0.027985 0.006620 0.026748 6.84638 6.01873 16.52112 0.010713 0.007118 0.002239 4.86457 13.74817 16.52112 -0.010713 -0.007118 0.002239 5.11632 13.53965 12.53358 0.014036 -0.026130 0.026659 6.59463 6.22725 12.53358 -0.014036 0.026130 0.026659 3.42872 18.23829 12.49256 -0.009857 -0.000807 -0.003668 8.28223 1.52861 12.49256 0.009857 0.000807 -0.003668 9.00254 0.91545 17.08879 0.012284 -0.013065 0.024309 2.70841 18.85144 17.08879 -0.012284 0.013065 0.024309 2.31418 8.20576 20.35450 -0.029383 -0.028126 -0.016026 9.39677 11.56114 20.35450 0.029383 0.028126 -0.016026 10.10995 10.68400 9.03698 0.007311 0.022522 -0.018206 1.60100 9.08289 9.03698 -0.007311 -0.022522 -0.018206 4.04950 19.55669 13.16538 0.039574 -0.015169 0.000325 7.66145 0.21021 13.16538 -0.039574 0.015169 0.000325 7.71607 1.51134 16.49810 0.098676 0.025146 -0.012574 3.99489 18.25556 16.49810 -0.098676 -0.025146 -0.012574 3.58678 8.97330 20.78655 0.022940 0.004315 0.006541 8.12418 10.79360 20.78655 -0.022940 -0.004315 0.006541 9.01880 11.44500 8.30485 -0.048222 0.022780 -0.000661 2.69215 8.32189 8.30485 0.048222 -0.022780 -0.000661 7.43484 18.89494 9.15105 -0.002910 -0.014931 0.016252 4.27611 0.87196 9.15105 0.002910 0.014931 0.016252 3.67143 1.58575 20.28360 0.020801 0.014630 -0.013016 8.03952 18.18115 20.28360 -0.020801 -0.014630 -0.013016 6.43293 8.95239 17.09162 0.007434 -0.015151 -0.008192 5.27802 10.81451 17.09162 -0.007434 0.015151 -0.008192 4.66590 11.09790 12.72264 0.030858 0.025217 -0.020074 7.04506 8.66900 12.72264 -0.030858 -0.025217 -0.020074 8.58351 18.47927 8.20846 0.014744 -0.037230 -0.017915 3.12744 1.28763 8.20846 -0.014744 0.037230 -0.017915 2.19412 1.20556 20.76791 0.002695 -0.015051 -0.032636 9.51683 18.56133 20.76791 -0.002695 0.015051 -0.032636 7.71486 8.48440 16.31273 -0.024935 0.011002 -0.007078 3.99609 11.28250 16.31273 0.024935 -0.011002 -0.007078 3.86063 9.80986 13.05543 -0.002382 -0.042864 0.018598 7.85033 9.95704 13.05543 0.002382 0.042864 0.018598 4.86866 16.05492 8.51950 0.019540 -0.018583 0.013703 6.84230 3.71198 8.51950 -0.019540 0.018583 0.013703 7.24391 4.09281 20.48604 -0.000792 -0.002157 -0.013441 4.46704 15.67409 20.48604 0.000792 0.002157 -0.013441 3.94187 6.05364 16.59903 -0.000915 0.000569 -0.008998 7.76909 13.71326 16.59903 0.000915 -0.000569 -0.008998 7.89694 13.82442 12.57174 0.007140 -0.003793 0.014027 3.81401 5.94248 12.57174 -0.007140 0.003793 0.014027 5.12493 16.91587 9.81850 0.020581 -0.053701 -0.026991 6.58602 2.85102 9.81850 -0.020581 0.053701 -0.026991 7.12108 2.81087 19.61832 -0.015608 -0.008978 0.000319 4.58987 16.95603 19.61832 0.015608 0.008978 0.000319 4.30454 7.00355 17.82605 -0.020523 0.001695 0.000190 7.40641 12.76335 17.82605 0.020523 -0.001695 0.000190 8.24852 12.85005 11.38661 0.014695 -0.001396 0.011143 3.46244 6.91685 11.38661 -0.014695 0.001396 0.011143 8.20925 5.92551 6.46773 0.007437 -0.006188 -0.007925 3.50171 13.84139 6.46773 -0.007437 0.006188 -0.007925 9.29146 15.91212 14.55332 -0.009374 0.009120 -0.009665 2.41950 3.85478 14.55332 0.009374 -0.009120 -0.009665 9.49818 6.78909 6.82517 0.001473 -0.000419 0.003385 2.21278 12.97780 6.82517 -0.001473 0.000419 0.003385 10.66866 16.67282 14.73830 0.006323 -0.006406 0.012155 1.04230 3.09408 14.73830 -0.006323 0.006406 0.012155 ----------------------------------------------------------------------------------- total drift: 0.000001 -0.000003 -0.025123 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0274408209 eV energy without entropy= -1372.0274408209 energy(sigma->0) = -1372.02744082 d Force = 0.1907723E-02[ 0.486E-03, 0.333E-02] d Energy = 0.2220656E-02-0.313E-03 d Force =-0.1913763E+02[-0.191E+02,-0.191E+02] d Ewald =-0.1913763E+02-0.299E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.4175596E-02 (-0.1004688E+00) number of electron 1119.9999925 magnetization augmentation part 70.0306352 magnetization free energy = -0.135014233581E+04 energy without entropy= -0.135014233581E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2074352E-02 (-0.2390848E-02) number of electron 1119.9999925 magnetization augmentation part 70.0315339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0401 1.0401 free energy = -0.135014441016E+04 energy without entropy= -0.135014441016E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1319175E-03 (-0.7020944E-04) number of electron 1119.9999925 magnetization augmentation part 70.0311936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4649 1.0498 1.8801 free energy = -0.135014427824E+04 energy without entropy= -0.135014427824E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1438268E-05 (-0.4303299E-04) number of electron 1119.9999925 magnetization augmentation part 70.0311936 magnetization free energy = -0.135014427680E+04 energy without entropy= -0.135014427680E+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 -39.4970 2 -39.4970 3 -38.0570 4 -38.0570 5 -39.1617 6 -39.1617 7 -37.6426 8 -37.6426 9 -37.9772 10 -37.9772 11 -37.2378 12 -37.2378 13 -36.9657 14 -36.9657 15 -38.5165 16 -38.5165 17 -41.8149 18 -43.7804 19 -43.3904 20 -41.8896 21 -42.3231 22 -42.3231 23 -41.1396 24 -41.1396 25 -42.1864 26 -42.1864 27 -41.1214 28 -41.1214 29 -40.9196 30 -40.9196 31 -42.6080 32 -42.6080 33 -98.1809 34 -98.1809 35 -97.3465 36 -97.3465 37 -96.4957 38 -96.4957 39 -98.9170 40 -98.9170 41 -98.2976 42 -98.2976 43 -96.3344 44 -96.3344 45 -96.9050 46 -96.9050 47 -98.1286 48 -98.1286 49 -97.1386 50 -97.1386 51 -96.3605 52 -96.3605 53 -96.6009 54 -96.6009 55 -95.9230 56 -95.9230 57 -95.8901 58 -95.8901 59 -95.6687 60 -95.6687 61 -94.3830 62 -94.3830 63 -97.2753 64 -97.2753 65 -77.7999 66 -77.7999 67 -76.1725 68 -76.1725 69 -76.4345 70 -76.4345 71 -77.8918 72 -77.8918 73 -77.8647 74 -77.8647 75 -76.8141 76 -76.8141 77 -76.3923 78 -76.3923 79 -78.3396 80 -78.3396 81 -77.6575 82 -77.6575 83 -76.8615 84 -76.8615 85 -76.1293 86 -76.1293 87 -78.4417 88 -78.4417 89 -77.6505 90 -77.6505 91 -77.0160 92 -77.0160 93 -75.6977 94 -75.6977 95 -78.6876 96 -78.6876 97 -78.1555 98 -78.1555 99 -75.6966 100 -75.6966 101 -76.6807 102 -76.6807 103 -77.6528 104 -77.6528 105 -77.8781 106 -77.8781 107 -76.2184 108 -76.2184 109 -76.5040 110 -76.5040 111 -77.8273 112 -77.8273 113 -77.7769 114 -77.7769 115 -76.9282 116 -76.9282 117 -76.2035 118 -76.2035 119 -78.4811 120 -78.4811 121 -77.6893 122 -77.6893 123 -75.7542 124 -75.7542 125 -76.2616 126 -76.2616 127 -77.4599 128 -77.4599 129 -79.6313 130 -79.6313 131 -78.3141 132 -78.3141 133 -79.3455 134 -79.3455 135 -77.7196 136 -77.7196 137 -78.8129 138 -78.8129 139 -77.0719 140 -77.0719 141 -77.5776 142 -77.5776 143 -77.8428 144 -77.8428 145 -77.3361 146 -77.3361 147 -77.7878 148 -77.7878 149 -76.1231 150 -76.1231 151 -78.9460 152 -78.9460 153 -78.4598 154 -78.4598 155 -76.9056 156 -76.9056 157 -77.7867 158 -77.7867 159 -77.8677 160 -77.8677 161 -78.5144 162 -78.5144 163 -77.3584 164 -77.3584 165 -77.1840 166 -77.1840 167 -78.0569 168 -78.0569 169 -78.8787 170 -78.8787 171 -77.6488 172 -77.6488 173 -42.6815 174 -42.6815 175 -41.6830 176 -41.6830 177 -43.2679 178 -43.2679 179 -41.5536 180 -41.5536 181 -42.2235 182 -42.2235 183 -40.6614 184 -40.6614 185 -42.9014 186 -42.9014 187 -41.1248 188 -41.1248 189 -42.3708 190 -42.3708 191 -39.5006 192 -39.5006 193 -40.7308 194 -40.7308 195 -40.8365 196 -40.8365 197 -42.0441 198 -42.0441 199 -41.1841 200 -41.1841 201 -41.3295 202 -41.3295 203 -41.1588 204 -41.1588 205 -40.7875 206 -40.7875 207 -41.0210 208 -41.0210 209 -39.4015 210 -39.4015 211 -42.5350 212 -42.5350 213 -40.6907 214 -40.6907 215 -41.3621 216 -41.3621 217 -39.5546 218 -39.5546 219 -42.3458 220 -42.3458 221 -42.1671 222 -42.1671 223 -40.9622 224 -40.9622 225 -41.1274 226 -41.1274 227 -41.4841 228 -41.4841 229 -41.8892 230 -41.8892 231 -39.8061 232 -39.8061 233 -41.4747 234 -41.4747 235 -41.0817 236 -41.0817 237 -42.0957 238 -42.0957 239 -41.4643 240 -41.4643 241 -40.9094 242 -40.9094 243 -41.3474 244 -41.3474 245 -41.8547 246 -41.8547 247 -40.1317 248 -40.1317 249 -40.3168 250 -40.3168 251 -41.4390 252 -41.4390 253 -42.3946 254 -42.3946 255 -41.2269 256 -41.2269 257 -42.3884 258 -42.3884 259 -40.9376 260 -40.9376 E-fermi : -1.6248 XC(G=0): -5.0607 alpha+bet : -4.2727 Fermi energy: -1.6247957337 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2157 2.00000 2 -32.2157 2.00000 3 -31.8996 2.00000 4 -31.8996 2.00000 5 -31.2459 2.00000 6 -31.2459 2.00000 7 -30.7731 2.00000 8 -30.7731 2.00000 9 -30.7120 2.00000 10 -30.7120 2.00000 11 -30.3769 2.00000 12 -30.3769 2.00000 13 -29.9612 2.00000 14 -29.9612 2.00000 15 -29.6979 2.00000 16 -29.6979 2.00000 17 -27.3712 2.00000 18 -27.3272 2.00000 19 -26.7144 2.00000 20 -26.6699 2.00000 21 -26.6122 2.00000 22 -26.5548 2.00000 23 -26.5518 2.00000 24 -26.4818 2.00000 25 -25.7753 2.00000 26 -25.7072 2.00000 27 -25.3124 2.00000 28 -25.2402 2.00000 29 -24.8647 2.00000 30 -24.8034 2.00000 31 -24.7169 2.00000 32 -24.6707 2.00000 33 -24.1969 2.00000 34 -24.1734 2.00000 35 -24.0368 2.00000 36 -24.0053 2.00000 37 -23.7018 2.00000 38 -23.5722 2.00000 39 -23.4489 2.00000 40 -23.4468 2.00000 41 -23.3867 2.00000 42 -23.3764 2.00000 43 -23.2483 2.00000 44 -23.2454 2.00000 45 -23.2122 2.00000 46 -23.1729 2.00000 47 -23.1601 2.00000 48 -23.1210 2.00000 49 -23.1090 2.00000 50 -23.0806 2.00000 51 -23.0456 2.00000 52 -23.0431 2.00000 53 -22.9936 2.00000 54 -22.9762 2.00000 55 -22.7659 2.00000 56 -22.7626 2.00000 57 -22.6509 2.00000 58 -22.6115 2.00000 59 -22.5766 2.00000 60 -22.5641 2.00000 61 -22.5392 2.00000 62 -22.5086 2.00000 63 -22.5044 2.00000 64 -22.4753 2.00000 65 -22.4588 2.00000 66 -22.4467 2.00000 67 -22.4344 2.00000 68 -22.4207 2.00000 69 -22.4083 2.00000 70 -22.4080 2.00000 71 -22.4001 2.00000 72 -22.3956 2.00000 73 -22.3888 2.00000 74 -22.3766 2.00000 75 -22.3616 2.00000 76 -22.3448 2.00000 77 -22.3440 2.00000 78 -22.3135 2.00000 79 -22.3005 2.00000 80 -22.2920 2.00000 81 -22.2718 2.00000 82 -22.2652 2.00000 83 -22.2220 2.00000 84 -22.2216 2.00000 85 -22.2208 2.00000 86 -22.1912 2.00000 87 -22.1070 2.00000 88 -22.0908 2.00000 89 -22.0332 2.00000 90 -22.0320 2.00000 91 -21.8739 2.00000 92 -21.8549 2.00000 93 -21.8547 2.00000 94 -21.8339 2.00000 95 -21.6483 2.00000 96 -21.6464 2.00000 97 -21.6272 2.00000 98 -21.5897 2.00000 99 -21.5408 2.00000 100 -21.5329 2.00000 101 -21.5149 2.00000 102 -21.5066 2.00000 103 -21.4667 2.00000 104 -21.4256 2.00000 105 -21.1643 2.00000 106 -21.1617 2.00000 107 -21.0945 2.00000 108 -21.0745 2.00000 109 -21.0002 2.00000 110 -20.9552 2.00000 111 -20.9450 2.00000 112 -20.9005 2.00000 113 -20.7066 2.00000 114 -20.6571 2.00000 115 -20.6136 2.00000 116 -20.5916 2.00000 117 -20.5792 2.00000 118 -20.5615 2.00000 119 -20.5569 2.00000 120 -20.5433 2.00000 121 -20.5065 2.00000 122 -20.4524 2.00000 123 -20.4438 2.00000 124 -20.4295 2.00000 125 -16.9180 2.00000 126 -16.9175 2.00000 127 -16.7461 2.00000 128 -16.7456 2.00000 129 -16.3116 2.00000 130 -16.3110 2.00000 131 -15.9859 2.00000 132 -15.9859 2.00000 133 -15.7698 2.00000 134 -15.7696 2.00000 135 -15.6730 2.00000 136 -15.6727 2.00000 137 -15.6335 2.00000 138 -15.6329 2.00000 139 -15.5962 2.00000 140 -15.5959 2.00000 141 -15.5010 2.00000 142 -15.5009 2.00000 143 -15.4392 2.00000 144 -15.4390 2.00000 145 -15.3964 2.00000 146 -15.3959 2.00000 147 -15.3257 2.00000 148 -15.3254 2.00000 149 -15.2286 2.00000 150 -15.2280 2.00000 151 -14.8014 2.00000 152 -14.8007 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8.31963 19.18551 8.84604 -0.003034 0.011881 0.037199 3.39132 0.58139 8.84604 0.003034 -0.011881 0.037199 3.04006 0.85132 20.34798 -0.016239 -0.015884 -0.011430 8.67089 18.91558 20.34798 0.016239 0.015884 -0.011430 7.30171 9.26666 16.73155 0.030638 0.031047 0.000690 4.40924 10.50024 16.73155 -0.030638 -0.031047 0.000690 4.29871 10.29147 12.29987 -0.011326 0.017554 0.029170 7.41224 9.47543 12.29987 0.011326 -0.017554 0.029170 5.20470 16.00648 9.44417 -0.013569 0.033490 0.008165 6.50625 3.76042 9.44417 0.013569 -0.033490 0.008165 6.66506 3.68621 19.82208 0.036812 -0.005648 0.010516 5.04589 16.08069 19.82208 -0.036812 0.005648 0.010516 4.19322 6.05166 17.54764 -0.026721 -0.014869 -0.019768 7.51774 13.71523 17.54764 0.026721 0.014869 -0.019768 7.84074 13.73167 11.58015 -0.010316 0.019751 -0.025113 3.87022 6.03522 11.58015 0.010316 -0.019751 -0.025113 8.51384 6.83167 6.72900 -0.012537 0.008520 0.007288 3.19711 12.93523 6.72900 0.012537 -0.008520 0.007288 9.78716 16.72435 14.27859 0.015910 0.024498 0.012742 1.92380 3.04254 14.27859 -0.015910 -0.024498 0.012742 3.97837 18.07440 6.24700 -0.006966 0.012173 -0.009585 7.73258 1.69250 6.24700 0.006966 -0.012173 -0.009585 3.15885 8.13767 14.53430 -0.000274 0.013567 -0.041160 8.55210 11.62922 14.53430 0.000274 -0.013567 -0.041160 4.60674 19.49787 6.48414 -0.001182 0.004723 -0.030292 7.10422 0.26903 6.48414 0.001182 -0.004723 -0.030292 3.56553 9.44612 15.28244 -0.007004 -0.003253 0.000672 8.14542 10.32078 15.28244 0.007004 0.003253 0.000672 7.94948 8.35005 6.37725 0.005578 0.000458 0.011286 3.76147 11.41685 6.37725 -0.005578 -0.000458 0.011286 9.17688 18.22595 14.44387 0.028709 0.019138 0.014677 2.53408 1.54095 14.44387 -0.028709 -0.019138 0.014677 8.34155 9.75650 6.94612 0.007783 -0.008734 0.010958 3.36941 10.01039 6.94612 -0.007783 0.008734 0.010958 9.41105 19.49752 15.35880 0.014702 0.026281 0.010722 2.29990 0.26937 15.35880 -0.014702 -0.026281 0.010722 8.72155 14.65907 8.88664 0.001645 0.012241 -0.005509 2.98940 5.10782 8.88664 -0.001645 -0.012241 -0.005509 3.31233 4.95579 20.27644 0.008561 -0.013682 -0.014300 8.39862 14.81111 20.27644 -0.008561 0.013682 -0.014300 7.73737 4.76122 16.89057 -0.013509 0.012187 0.016079 3.97358 15.00568 16.89057 0.013509 -0.012187 0.016079 4.33682 14.80986 11.98765 0.037035 -0.041266 -0.020064 7.37414 4.95703 11.98765 -0.037035 0.041266 -0.020064 8.03660 16.02727 8.51114 -0.006720 -0.012208 0.012376 3.67436 3.73963 8.51114 0.006720 0.012208 0.012376 4.46450 3.94807 20.73595 0.020314 -0.003019 0.015545 7.24645 15.81882 20.73595 -0.020314 0.003019 0.015545 6.84688 6.01947 16.52097 0.010307 0.008235 0.000940 4.86408 13.74743 16.52097 -0.010307 -0.008235 0.000940 5.11703 13.53943 12.53348 0.008815 -0.006400 -0.009454 6.59392 6.22747 12.53348 -0.008815 0.006400 -0.009454 3.42950 18.23895 12.49225 -0.011179 -0.001147 -0.004191 8.28145 1.52794 12.49225 0.011179 0.001147 -0.004191 9.00548 0.91218 17.09353 0.013318 -0.015122 0.022153 2.70547 18.85471 17.09353 -0.013318 0.015122 0.022153 2.31450 8.20506 20.35391 -0.040936 -0.039388 -0.019585 9.39645 11.56184 20.35391 0.040936 0.039388 -0.019585 10.11071 10.68558 9.03674 0.008972 0.018568 -0.016221 1.60024 9.08132 9.03674 -0.008972 -0.018568 -0.016221 4.05014 19.55683 13.16519 0.042182 -0.011273 0.006397 7.66081 0.21007 13.16519 -0.042182 0.011273 0.006397 7.72603 1.51461 16.49784 0.088558 0.036057 -0.017616 3.98492 18.25229 16.49784 -0.088558 -0.036057 -0.017616 3.58577 8.97187 20.78602 0.041868 0.008400 0.013125 8.12518 10.79503 20.78602 -0.041868 -0.008400 0.013125 9.01910 11.44583 8.30511 -0.049073 0.019550 -0.001727 2.69185 8.32106 8.30511 0.049073 -0.019550 -0.001727 7.43384 18.89498 9.15306 0.002047 -0.017953 0.013045 4.27711 0.87192 9.15306 -0.002047 0.017953 0.013045 3.67148 1.58674 20.28300 0.024223 0.025733 -0.012158 8.03947 18.18016 20.28300 -0.024223 -0.025733 -0.012158 6.43371 8.95227 17.09142 -0.003454 -0.011626 -0.003868 5.27724 10.81463 17.09142 0.003454 0.011626 -0.003868 4.66379 11.09860 12.72231 0.041381 0.042133 -0.018125 7.04717 8.66829 12.72231 -0.041381 -0.042133 -0.018125 8.58140 18.47856 8.20826 0.011504 -0.036402 -0.015031 3.12955 1.28833 8.20826 -0.011504 0.036402 -0.015031 2.19382 1.20586 20.76655 -0.004438 -0.004604 -0.022444 9.51714 18.56103 20.76655 0.004438 0.004604 -0.022444 7.71367 8.48503 16.31097 -0.014671 0.003973 -0.012628 3.99728 11.28186 16.31097 0.014671 -0.003973 -0.012628 3.86145 9.80992 13.05516 0.004595 -0.038470 -0.000420 7.84950 9.95697 13.05516 -0.004595 0.038470 -0.000420 4.86840 16.05503 8.51954 0.016285 -0.017050 0.002270 6.84256 3.71187 8.51954 -0.016285 0.017050 0.002270 7.24626 4.09304 20.48513 -0.013914 -0.014962 -0.030794 4.46469 15.67385 20.48513 0.013914 0.014962 -0.030794 3.94266 6.05331 16.59873 -0.002060 -0.001912 -0.010715 7.76829 13.71359 16.59873 0.002060 0.001912 -0.010715 7.89642 13.82457 12.57181 0.007098 -0.002685 0.012829 3.81453 5.94233 12.57181 -0.007098 0.002685 0.012829 5.12688 16.91647 9.81791 0.020752 -0.053198 -0.027854 6.58408 2.85042 9.81791 -0.020752 0.053198 -0.027854 7.12005 2.81005 19.61806 -0.021248 0.013084 0.007071 4.59091 16.95685 19.61806 0.021248 -0.013084 0.007071 4.30346 7.00313 17.82572 -0.018193 -0.003513 0.002228 7.40749 12.76376 17.82572 0.018193 0.003513 0.002228 8.24891 12.85032 11.38707 0.011578 0.004058 0.010298 3.46204 6.91657 11.38707 -0.011578 -0.004058 0.010298 8.20950 5.92587 6.46822 0.001728 -0.013213 -0.010618 3.50145 13.84103 6.46822 -0.001728 0.013213 -0.010618 9.29110 15.91258 14.55323 -0.013282 0.001203 -0.005951 2.41985 3.85432 14.55323 0.013282 -0.001203 -0.005951 9.49820 6.78890 6.82602 -0.009176 0.003245 0.002866 2.21275 12.97799 6.82602 0.009176 -0.003245 0.002866 10.66879 16.67228 14.73882 0.003784 -0.005746 0.011261 1.04217 3.09462 14.73882 -0.003784 0.005746 0.011261 ----------------------------------------------------------------------------------- total drift: 0.000001 -0.000004 -0.051823 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0338818195 eV energy without entropy= -1372.0338818195 energy(sigma->0) = -1372.03388182 d Force = 0.6088847E-02[ 0.461E-02, 0.757E-02] d Energy = 0.6440999E-02-0.352E-03 d Force =-0.2275676E+02[-0.228E+02,-0.228E+02] d Ewald =-0.2275676E+02 0.254E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006441 1 .order -0.006089 -0.007572 -0.004606 (g-gl).g = 0.265E-01 g.g = 0.231E-01 gl.gl = 0.418E-01 g(Force) = 0.231E-01 g(Stress)= 0.000E+00 ortho = 0.275E-02 gamma = 0.63418 trial = 0.30522 opt step = 0.77932 (harmonic = 0.77932) maximal distance =0.02543913 next E = -1372.037107 (d E = -0.00967) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7124623E-03 (-0.2424052E+00) number of electron 1119.9999920 magnetization augmentation part 70.0265867 magnetization free energy = -0.135014356578E+04 energy without entropy= -0.135014356578E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4999626E-02 (-0.5780373E-02) number of electron 1119.9999920 magnetization augmentation part 70.0280685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0457 1.0457 free energy = -0.135014856541E+04 energy without entropy= -0.135014856541E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3396838E-03 (-0.1700495E-03) number of electron 1119.9999920 magnetization augmentation part 70.0274123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4602 1.0459 1.8745 free energy = -0.135014822572E+04 energy without entropy= -0.135014822572E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2354698E-04 (-0.1037477E-03) number of electron 1119.9999920 magnetization augmentation part 70.0269810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 2.2850 0.9958 0.9958 free energy = -0.135014820218E+04 energy without entropy= -0.135014820218E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.6285496E-05 (-0.1841408E-04) number of electron 1119.9999920 magnetization augmentation part 70.0269810 magnetization free energy = -0.135014819589E+04 energy without entropy= -0.135014819589E+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 -39.4940 2 -39.4940 3 -38.0617 4 -38.0617 5 -39.1598 6 -39.1598 7 -37.6436 8 -37.6436 9 -37.9771 10 -37.9771 11 -37.2363 12 -37.2363 13 -36.9707 14 -36.9707 15 -38.5142 16 -38.5142 17 -41.8175 18 -43.7703 19 -43.3914 20 -41.8906 21 -42.3196 22 -42.3196 23 -41.1410 24 -41.1410 25 -42.1887 26 -42.1887 27 -41.1267 28 -41.1267 29 -40.9264 30 -40.9264 31 -42.6053 32 -42.6053 33 -98.1816 34 -98.1816 35 -97.3497 36 -97.3497 37 -96.5063 38 -96.5063 39 -98.9126 40 -98.9126 41 -98.2994 42 -98.2994 43 -96.3316 44 -96.3316 45 -96.9106 46 -96.9106 47 -98.1306 48 -98.1306 49 -97.1358 50 -97.1358 51 -96.3635 52 -96.3635 53 -96.5999 54 -96.5999 55 -95.9287 56 -95.9287 57 -95.8948 58 -95.8948 59 -95.6765 60 -95.6765 61 -94.3848 62 -94.3848 63 -97.2748 64 -97.2748 65 -77.7999 66 -77.7999 67 -76.1884 68 -76.1884 69 -76.4527 70 -76.4527 71 -77.8860 72 -77.8860 73 -77.8624 74 -77.8624 75 -76.8120 76 -76.8120 77 -76.3930 78 -76.3930 79 -78.3466 80 -78.3466 81 -77.6611 82 -77.6611 83 -76.8604 84 -76.8604 85 -76.1488 86 -76.1488 87 -78.4270 88 -78.4270 89 -77.6526 90 -77.6526 91 -77.0264 92 -77.0264 93 -75.6948 94 -75.6948 95 -78.6745 96 -78.6745 97 -78.1494 98 -78.1494 99 -75.6988 100 -75.6988 101 -76.6769 102 -76.6769 103 -77.6597 104 -77.6597 105 -77.8940 106 -77.8940 107 -76.2184 108 -76.2184 109 -76.5227 110 -76.5227 111 -77.8330 112 -77.8330 113 -77.7791 114 -77.7791 115 -76.9307 116 -76.9307 117 -76.2183 118 -76.2183 119 -78.4824 120 -78.4824 121 -77.6874 122 -77.6874 123 -75.7313 124 -75.7313 125 -76.2486 126 -76.2486 127 -77.4587 128 -77.4587 129 -79.6294 130 -79.6294 131 -78.3205 132 -78.3205 133 -79.3303 134 -79.3303 135 -77.7207 136 -77.7207 137 -78.8076 138 -78.8076 139 -77.0737 140 -77.0737 141 -77.5808 142 -77.5808 143 -77.8407 144 -77.8407 145 -77.3384 146 -77.3384 147 -77.7808 148 -77.7808 149 -76.1372 150 -76.1372 151 -78.9403 152 -78.9403 153 -78.4567 154 -78.4567 155 -76.9033 156 -76.9033 157 -77.7855 158 -77.7855 159 -77.8709 160 -77.8709 161 -78.5150 162 -78.5150 163 -77.3593 164 -77.3593 165 -77.1884 166 -77.1884 167 -78.0541 168 -78.0541 169 -78.8781 170 -78.8781 171 -77.6514 172 -77.6514 173 -42.6781 174 -42.6781 175 -41.6802 176 -41.6802 177 -43.2649 178 -43.2649 179 -41.5659 180 -41.5659 181 -42.2041 182 -42.2041 183 -40.6710 184 -40.6710 185 -42.8917 186 -42.8917 187 -41.1250 188 -41.1250 189 -42.3560 190 -42.3560 191 -39.5089 192 -39.5089 193 -40.7321 194 -40.7321 195 -40.8198 196 -40.8198 197 -42.0384 198 -42.0384 199 -41.1786 200 -41.1786 201 -41.3337 202 -41.3337 203 -41.1394 204 -41.1394 205 -40.7914 206 -40.7914 207 -41.0139 208 -41.0139 209 -39.4185 210 -39.4185 211 -42.5293 212 -42.5293 213 -40.6944 214 -40.6944 215 -41.3556 216 -41.3556 217 -39.5696 218 -39.5696 219 -42.3403 220 -42.3403 221 -42.1629 222 -42.1629 223 -40.9651 224 -40.9651 225 -41.1292 226 -41.1292 227 -41.4923 228 -41.4923 229 -41.8847 230 -41.8847 231 -39.8135 232 -39.8135 233 -41.4769 234 -41.4769 235 -41.0769 236 -41.0769 237 -42.1008 238 -42.1008 239 -41.4553 240 -41.4553 241 -40.9135 242 -40.9135 243 -41.3450 244 -41.3450 245 -41.8553 246 -41.8553 247 -40.1253 248 -40.1253 249 -40.3198 250 -40.3198 251 -41.4345 252 -41.4345 253 -42.3966 254 -42.3966 255 -41.2359 256 -41.2359 257 -42.3815 258 -42.3815 259 -40.9406 260 -40.9406 E-fermi : -1.6263 XC(G=0): -5.0622 alpha+bet : -4.2727 Fermi energy: -1.6262982132 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2126 2.00000 2 -32.2126 2.00000 3 -31.8977 2.00000 4 -31.8977 2.00000 5 -31.2437 2.00000 6 -31.2437 2.00000 7 -30.7777 2.00000 8 -30.7777 2.00000 9 -30.7119 2.00000 10 -30.7119 2.00000 11 -30.3780 2.00000 12 -30.3780 2.00000 13 -29.9597 2.00000 14 -29.9597 2.00000 15 -29.7028 2.00000 16 -29.7028 2.00000 17 -27.3656 2.00000 18 -27.3217 2.00000 19 -26.7159 2.00000 20 -26.6712 2.00000 21 -26.6182 2.00000 22 -26.5579 2.00000 23 -26.5512 2.00000 24 -26.4781 2.00000 25 -25.7750 2.00000 26 -25.7067 2.00000 27 -25.3141 2.00000 28 -25.2410 2.00000 29 -24.8510 2.00000 30 -24.7896 2.00000 31 -24.7297 2.00000 32 -24.6830 2.00000 33 -24.1929 2.00000 34 -24.1694 2.00000 35 -24.0234 2.00000 36 -23.9918 2.00000 37 -23.6961 2.00000 38 -23.5669 2.00000 39 -23.4401 2.00000 40 -23.4378 2.00000 41 -23.3836 2.00000 42 -23.3729 2.00000 43 -23.2496 2.00000 44 -23.2440 2.00000 45 -23.2185 2.00000 46 -23.1717 2.00000 47 -23.1606 2.00000 48 -23.1132 2.00000 49 -23.1029 2.00000 50 -23.0761 2.00000 51 -23.0318 2.00000 52 -23.0309 2.00000 53 -22.9990 2.00000 54 -22.9815 2.00000 55 -22.7639 2.00000 56 -22.7606 2.00000 57 -22.6511 2.00000 58 -22.6121 2.00000 59 -22.5738 2.00000 60 -22.5665 2.00000 61 -22.5458 2.00000 62 -22.5156 2.00000 63 -22.5071 2.00000 64 -22.4753 2.00000 65 -22.4595 2.00000 66 -22.4393 2.00000 67 -22.4377 2.00000 68 -22.4132 2.00000 69 -22.4101 2.00000 70 -22.4074 2.00000 71 -22.3992 2.00000 72 -22.3931 2.00000 73 -22.3899 2.00000 74 -22.3779 2.00000 75 -22.3641 2.00000 76 -22.3472 2.00000 77 -22.3455 2.00000 78 -22.3126 2.00000 79 -22.3028 2.00000 80 -22.2950 2.00000 81 -22.2676 2.00000 82 -22.2656 2.00000 83 -22.2239 2.00000 84 -22.2231 2.00000 85 -22.2195 2.00000 86 -22.1865 2.00000 87 -22.1111 2.00000 88 -22.0945 2.00000 89 -22.0279 2.00000 90 -22.0267 2.00000 91 -21.8771 2.00000 92 -21.8586 2.00000 93 -21.8585 2.00000 94 -21.8371 2.00000 95 -21.6509 2.00000 96 -21.6479 2.00000 97 -21.6282 2.00000 98 -21.5904 2.00000 99 -21.5361 2.00000 100 -21.5345 2.00000 101 -21.5189 2.00000 102 -21.5078 2.00000 103 -21.4666 2.00000 104 -21.4306 2.00000 105 -21.1859 2.00000 106 -21.1668 2.00000 107 -21.1126 2.00000 108 -21.0806 2.00000 109 -20.9844 2.00000 110 -20.9604 2.00000 111 -20.9275 2.00000 112 -20.9090 2.00000 113 -20.7140 2.00000 114 -20.6689 2.00000 115 -20.6125 2.00000 116 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18.91340 20.34711 0.011190 0.049389 -0.032307 7.30201 9.26735 16.73066 0.030791 0.036791 0.003560 4.40894 10.49955 16.73066 -0.030791 -0.036791 0.003560 4.30024 10.29154 12.29845 -0.038321 -0.011484 0.063001 7.41072 9.47536 12.29845 0.038321 0.011484 0.063001 5.20690 16.00747 9.44285 -0.014076 0.030777 0.037289 6.50405 3.75943 9.44285 0.014076 -0.030777 0.037289 6.66570 3.68712 19.82184 0.074240 -0.020896 0.025650 5.04525 16.07977 19.82184 -0.074240 0.020896 0.025650 4.19269 6.05061 17.54760 -0.031186 -0.004842 -0.021697 7.51827 13.71629 17.54760 0.031186 0.004842 -0.021697 7.84055 13.73218 11.58012 -0.009021 0.010058 -0.026293 3.87041 6.03471 11.58012 0.009021 -0.010058 -0.026293 8.51344 6.83201 6.73033 0.012537 0.013724 0.013835 3.19751 12.93489 6.73033 -0.012537 -0.013724 0.013835 9.78729 16.72449 14.27953 0.029377 0.032791 0.013095 1.92367 3.04241 14.27953 -0.029377 -0.032791 0.013095 3.97951 18.07487 6.24716 -0.005232 0.018151 -0.011407 7.73144 1.69203 6.24716 0.005232 -0.018151 -0.011407 3.15586 8.13672 14.53263 -0.000999 0.037645 -0.046641 8.55510 11.63017 14.53263 0.000999 -0.037645 -0.046641 4.60778 19.49966 6.48086 -0.006717 0.000033 -0.033153 7.10317 0.26724 6.48086 0.006717 -0.000033 -0.033153 3.56282 9.44349 15.28239 0.005939 0.009981 0.019117 8.14814 10.32341 15.28239 -0.005939 -0.009981 0.019117 7.95091 8.34993 6.37987 -0.001712 0.028720 0.009384 3.76004 11.41697 6.37987 0.001712 -0.028720 0.009384 9.17897 18.22814 14.44430 0.033950 0.003571 0.021975 2.53198 1.53876 14.44430 -0.033950 -0.003571 0.021975 8.34282 9.75693 6.94863 0.015455 -0.001097 0.020550 3.36813 10.00997 6.94863 -0.015455 0.001097 0.020550 9.41359 19.50022 15.35972 0.014456 0.019755 0.010316 2.29737 0.26667 15.35972 -0.014456 -0.019755 0.010316 8.72251 14.65931 8.88554 -0.022401 0.034899 0.009158 2.98844 5.10759 8.88554 0.022401 -0.034899 0.009158 3.31287 4.95459 20.27614 -0.003425 -0.000018 -0.010016 8.39808 14.81231 20.27614 0.003425 0.000018 -0.010016 7.73679 4.76129 16.89039 -0.018042 0.020168 0.020001 3.97416 15.00561 16.89039 0.018042 -0.020168 0.020001 4.33542 14.80944 11.98782 0.069523 -0.070383 -0.040683 7.37553 4.95746 11.98782 -0.069523 0.070383 -0.040683 8.03649 16.02764 8.51094 -0.007777 -0.018074 0.020691 3.67446 3.73926 8.51094 0.007777 0.018074 0.020691 4.46672 3.94897 20.73500 0.008405 0.002448 -0.002206 7.24423 15.81793 20.73500 -0.008405 -0.002448 -0.002206 6.84765 6.02061 16.52074 0.009852 0.008836 -0.000630 4.86330 13.74629 16.52074 -0.009852 -0.008836 -0.000630 5.11813 13.53909 12.53331 0.000584 0.024252 -0.066363 6.59282 6.22781 12.53331 -0.000584 -0.024252 -0.066363 3.43072 18.23999 12.49177 -0.013333 -0.002588 -0.005275 8.28024 1.52691 12.49177 0.013333 0.002588 -0.005275 9.01004 0.90710 17.10088 0.012721 -0.018416 0.017566 2.70091 18.85980 17.10088 -0.012721 0.018416 0.017566 2.31499 8.20397 20.35299 -0.059043 -0.057958 -0.025083 9.39596 11.56293 20.35299 0.059043 0.057958 -0.025083 10.11189 10.68803 9.03638 0.012023 0.012804 -0.013215 1.59906 9.07887 9.03638 -0.012023 -0.012804 -0.013215 4.05114 19.55705 13.16489 0.046287 -0.004982 0.015398 7.65982 0.20985 13.16489 -0.046287 0.004982 0.015398 7.74151 1.51968 16.49743 0.075289 0.050941 -0.024211 3.96945 18.24721 16.49743 -0.075289 -0.050941 -0.024211 3.58421 8.96964 20.78520 0.071711 0.014520 0.023545 8.12674 10.79725 20.78520 -0.071711 -0.014520 0.023545 9.01956 11.44713 8.30551 -0.050463 0.014694 -0.003957 2.69139 8.31977 8.30551 0.050463 -0.014694 -0.003957 7.43228 18.89504 9.15618 0.009587 -0.022600 0.008489 4.27867 0.87186 9.15618 -0.009587 0.022600 0.008489 3.67156 1.58828 20.28207 0.029360 0.043150 -0.011210 8.03939 18.17862 20.28207 -0.029360 -0.043150 -0.011210 6.43493 8.95209 17.09110 -0.020192 -0.006100 0.002659 5.27603 10.81481 17.09110 0.020192 0.006100 0.002659 4.66051 11.09970 12.72179 0.057427 0.068355 -0.015588 7.05045 8.66720 12.72179 -0.057427 -0.068355 -0.015588 8.57813 18.47747 8.20794 0.006712 -0.035647 -0.010626 3.13282 1.28943 8.20794 -0.006712 0.035647 -0.010626 2.19334 1.20633 20.76444 -0.015199 0.011826 -0.007309 9.51761 18.56057 20.76444 0.015199 -0.011826 -0.007309 7.71183 8.48603 16.30825 0.000920 -0.006322 -0.021709 3.99912 11.28087 16.30825 -0.000920 0.006322 -0.021709 3.86274 9.81002 13.05475 0.016212 -0.031289 -0.030563 7.84821 9.95688 13.05475 -0.016212 0.031289 -0.030563 4.86799 16.05519 8.51960 0.011516 -0.014757 -0.015481 6.84296 3.71171 8.51960 -0.011516 0.014757 -0.015481 7.24991 4.09341 20.48372 -0.033438 -0.035049 -0.058239 4.46104 15.67349 20.48372 0.033438 0.035049 -0.058239 3.94390 6.05279 16.59826 -0.004108 -0.006473 -0.013157 7.76705 13.71411 16.59826 0.004108 0.006473 -0.013157 7.89561 13.82479 12.57192 0.006976 -0.000798 0.010721 3.81535 5.94211 12.57192 -0.006976 0.000798 0.010721 5.12990 16.91741 9.81699 0.021320 -0.052769 -0.029615 6.58105 2.84949 9.81699 -0.021320 0.052769 -0.029615 7.11844 2.80879 19.61766 -0.029070 0.047535 0.017210 4.59251 16.95811 19.61766 0.029070 -0.047535 0.017210 4.30177 7.00249 17.82522 -0.014701 -0.012315 0.005261 7.40918 12.76441 17.82522 0.014701 0.012315 0.005261 8.24953 12.85075 11.38778 0.006711 0.012782 0.008654 3.46142 6.91615 11.38778 -0.006711 -0.012782 0.008654 8.20990 5.92643 6.46897 -0.007454 -0.022653 -0.014478 3.50105 13.84047 6.46897 0.007454 0.022653 -0.014478 9.29055 15.91329 14.55309 -0.019025 -0.010935 -0.000162 2.42040 3.85361 14.55309 0.019025 0.010935 -0.000162 9.49824 6.78860 6.82734 -0.025838 0.009020 0.001970 2.21271 12.97829 6.82734 0.025838 -0.009020 0.001970 10.66899 16.67143 14.73964 -0.000697 -0.004645 0.009923 1.04196 3.09547 14.73964 0.000697 0.004645 0.009923 ----------------------------------------------------------------------------------- total drift: 0.000001 -0.000004 -0.044551 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0381854375 eV energy without entropy= -1372.0381854375 energy(sigma->0) = -1372.03818544 d Force = 0.4037860E-02[ 0.921E-03, 0.715E-02] d Energy = 0.4303618E-02-0.266E-03 d Force =-0.3534736E+02[-0.353E+02,-0.353E+02] d Ewald =-0.3534738E+02 0.119E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.4283963E-02 (-0.6242967E-01) number of electron 1119.9999917 magnetization augmentation part 70.0289621 magnetization free energy = -0.135015248614E+04 energy without entropy= -0.135015248614E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1281447E-02 (-0.1397273E-02) number of electron 1119.9999917 magnetization augmentation part 70.0280871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9753 0.9753 free energy = -0.135015376759E+04 energy without entropy= -0.135015376759E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6995698E-04 (-0.2976008E-04) number of electron 1119.9999917 magnetization augmentation part 70.0280871 magnetization free energy = -0.135015369763E+04 energy without entropy= -0.135015369763E+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 -39.4935 2 -39.4935 3 -38.0621 4 -38.0621 5 -39.1596 6 -39.1596 7 -37.6443 8 -37.6443 9 -37.9769 10 -37.9769 11 -37.2366 12 -37.2366 13 -36.9727 14 -36.9727 15 -38.5143 16 -38.5143 17 -41.8151 18 -43.7697 19 -43.3917 20 -41.8909 21 -42.3197 22 -42.3197 23 -41.1422 24 -41.1422 25 -42.1883 26 -42.1883 27 -41.1254 28 -41.1254 29 -40.9273 30 -40.9273 31 -42.6045 32 -42.6045 33 -98.1815 34 -98.1815 35 -97.3491 36 -97.3491 37 -96.5061 38 -96.5061 39 -98.9117 40 -98.9117 41 -98.2996 42 -98.2996 43 -96.3315 44 -96.3315 45 -96.9115 46 -96.9115 47 -98.1299 48 -98.1299 49 -97.1357 50 -97.1357 51 -96.3647 52 -96.3647 53 -96.6004 54 -96.6004 55 -95.9295 56 -95.9295 57 -95.8932 58 -95.8932 59 -95.6799 60 -95.6799 61 -94.3868 62 -94.3868 63 -97.2745 64 -97.2745 65 -77.7990 66 -77.7990 67 -76.1869 68 -76.1869 69 -76.4577 70 -76.4577 71 -77.8835 72 -77.8835 73 -77.8634 74 -77.8634 75 -76.8106 76 -76.8106 77 -76.3915 78 -76.3915 79 -78.3443 80 -78.3443 81 -77.6576 82 -77.6576 83 -76.8583 84 -76.8583 85 -76.1448 86 -76.1448 87 -78.4251 88 -78.4251 89 -77.6507 90 -77.6507 91 -77.0240 92 -77.0240 93 -75.7036 94 -75.7036 95 -78.6745 96 -78.6745 97 -78.1450 98 -78.1450 99 -75.6965 100 -75.6965 101 -76.6741 102 -76.6741 103 -77.6586 104 -77.6586 105 -77.8991 106 -77.8991 107 -76.2144 108 -76.2144 109 -76.5198 110 -76.5198 111 -77.8330 112 -77.8330 113 -77.7822 114 -77.7822 115 -76.9333 116 -76.9333 117 -76.2174 118 -76.2174 119 -78.4829 120 -78.4829 121 -77.6882 122 -77.6882 123 -75.7376 124 -75.7376 125 -76.2532 126 -76.2532 127 -77.4604 128 -77.4604 129 -79.6298 130 -79.6298 131 -78.3213 132 -78.3213 133 -79.3262 134 -79.3262 135 -77.7187 136 -77.7187 137 -78.8068 138 -78.8068 139 -77.0754 140 -77.0754 141 -77.5825 142 -77.5825 143 -77.8451 144 -77.8451 145 -77.3367 146 -77.3367 147 -77.7743 148 -77.7743 149 -76.1398 150 -76.1398 151 -78.9399 152 -78.9399 153 -78.4545 154 -78.4545 155 -76.8999 156 -76.8999 157 -77.7850 158 -77.7850 159 -77.8711 160 -77.8711 161 -78.5168 162 -78.5168 163 -77.3617 164 -77.3617 165 -77.1899 166 -77.1899 167 -78.0534 168 -78.0534 169 -78.8782 170 -78.8782 171 -77.6504 172 -77.6504 173 -42.6791 174 -42.6791 175 -41.6851 176 -41.6851 177 -43.2661 178 -43.2661 179 -41.5611 180 -41.5611 181 -42.1997 182 -42.1997 183 -40.6691 184 -40.6691 185 -42.8899 186 -42.8899 187 -41.1260 188 -41.1260 189 -42.3576 190 -42.3576 191 -39.5110 192 -39.5110 193 -40.7365 194 -40.7365 195 -40.8303 196 -40.8303 197 -42.0408 198 -42.0408 199 -41.1766 200 -41.1766 201 -41.3362 202 -41.3362 203 -41.1428 204 -41.1428 205 -40.7884 206 -40.7884 207 -41.0141 208 -41.0141 209 -39.4216 210 -39.4216 211 -42.5266 212 -42.5266 213 -40.6898 214 -40.6898 215 -41.3455 216 -41.3455 217 -39.5703 218 -39.5703 219 -42.3374 220 -42.3374 221 -42.1645 222 -42.1645 223 -40.9575 224 -40.9575 225 -41.1250 226 -41.1250 227 -41.4895 228 -41.4895 229 -41.8759 230 -41.8759 231 -39.8118 232 -39.8118 233 -41.4756 234 -41.4756 235 -41.0787 236 -41.0787 237 -42.1013 238 -42.1013 239 -41.4649 240 -41.4649 241 -40.9166 242 -40.9166 243 -41.3412 244 -41.3412 245 -41.8662 246 -41.8662 247 -40.1300 248 -40.1300 249 -40.3193 250 -40.3193 251 -41.4320 252 -41.4320 253 -42.3935 254 -42.3935 255 -41.2338 256 -41.2338 257 -42.3816 258 -42.3816 259 -40.9431 260 -40.9431 E-fermi : -1.6259 XC(G=0): -5.0619 alpha+bet : -4.2727 Fermi energy: -1.6258987338 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2122 2.00000 2 -32.2122 2.00000 3 -31.8975 2.00000 4 -31.8974 2.00000 5 -31.2438 2.00000 6 -31.2438 2.00000 7 -30.7782 2.00000 8 -30.7782 2.00000 9 -30.7117 2.00000 10 -30.7117 2.00000 11 -30.3787 2.00000 12 -30.3787 2.00000 13 -29.9600 2.00000 14 -29.9600 2.00000 15 -29.7048 2.00000 16 -29.7048 2.00000 17 -27.3656 2.00000 18 -27.3217 2.00000 19 -26.7168 2.00000 20 -26.6720 2.00000 21 -26.6185 2.00000 22 -26.5583 2.00000 23 -26.5515 2.00000 24 -26.4786 2.00000 25 -25.7754 2.00000 26 -25.7072 2.00000 27 -25.3157 2.00000 28 -25.2426 2.00000 29 -24.8518 2.00000 30 -24.7903 2.00000 31 -24.7307 2.00000 32 -24.6841 2.00000 33 -24.1933 2.00000 34 -24.1699 2.00000 35 -24.0203 2.00000 36 -23.9887 2.00000 37 -23.6939 2.00000 38 -23.5649 2.00000 39 -23.4411 2.00000 40 -23.4389 2.00000 41 -23.3826 2.00000 42 -23.3717 2.00000 43 -23.2495 2.00000 44 -23.2409 2.00000 45 -23.2185 2.00000 46 -23.1726 2.00000 47 -23.1631 2.00000 48 -23.1137 2.00000 49 -23.1030 2.00000 50 -23.0728 2.00000 51 -23.0324 2.00000 52 -23.0323 2.00000 53 -22.9994 2.00000 54 -22.9819 2.00000 55 -22.7626 2.00000 56 -22.7594 2.00000 57 -22.6486 2.00000 58 -22.6095 2.00000 59 -22.5733 2.00000 60 -22.5673 2.00000 61 -22.5493 2.00000 62 -22.5195 2.00000 63 -22.5061 2.00000 64 -22.4764 2.00000 65 -22.4575 2.00000 66 -22.4430 2.00000 67 -22.4373 2.00000 68 -22.4170 2.00000 69 -22.4083 2.00000 70 -22.4030 2.00000 71 -22.3990 2.00000 72 -22.3904 2.00000 73 -22.3891 2.00000 74 -22.3746 2.00000 75 -22.3633 2.00000 76 -22.3500 2.00000 77 -22.3467 2.00000 78 -22.3113 2.00000 79 -22.3059 2.00000 80 -22.2950 2.00000 81 -22.2687 2.00000 82 -22.2653 2.00000 83 -22.2268 2.00000 84 -22.2260 2.00000 85 -22.2195 2.00000 86 -22.1883 2.00000 87 -22.1099 2.00000 88 -22.0930 2.00000 89 -22.0329 2.00000 90 -22.0316 2.00000 91 -21.8747 2.00000 92 -21.8601 2.00000 93 -21.8601 2.00000 94 -21.8345 2.00000 95 -21.6489 2.00000 96 -21.6470 2.00000 97 -21.6291 2.00000 98 -21.5896 2.00000 99 -21.5347 2.00000 100 -21.5311 2.00000 101 -21.5168 2.00000 102 -21.5084 2.00000 103 -21.4673 2.00000 104 -21.4322 2.00000 105 -21.1835 2.00000 106 -21.1685 2.00000 107 -21.1107 2.00000 108 -21.0829 2.00000 109 -20.9884 2.00000 110 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20.34645 0.012274 -0.033281 -0.036222 8.67105 18.91269 20.34645 -0.012274 0.033281 -0.036222 7.30238 9.26795 16.73025 0.018704 0.021813 0.004869 4.40858 10.49895 16.73025 -0.018704 -0.021813 0.004869 4.30070 10.29149 12.29821 -0.033669 -0.002007 0.063137 7.41025 9.47541 12.29821 0.033669 0.002007 0.063137 5.20787 16.00817 9.44248 -0.010805 0.000238 0.025333 6.50308 3.75872 9.44248 0.010805 -0.000238 0.025333 6.66655 3.68742 19.82191 0.051600 -0.019985 0.011412 5.04440 16.07948 19.82191 -0.051600 0.019985 0.011412 4.19220 6.05006 17.54743 -0.028130 0.001405 -0.018890 7.51875 13.71684 17.54743 0.028130 -0.001405 -0.018890 7.84039 13.73250 11.57992 -0.000814 0.003410 -0.012423 3.87056 6.03439 11.57992 0.000814 -0.003410 -0.012423 8.51333 6.83228 6.73108 0.007196 -0.001127 0.011260 3.19762 12.93462 6.73108 -0.007196 0.001127 0.011260 9.78756 16.72479 14.28008 0.020255 0.027424 0.008702 1.92339 3.04211 14.28008 -0.020255 -0.027424 0.008702 3.98003 18.07523 6.24716 -0.003281 0.015144 -0.011690 7.73092 1.69166 6.24716 0.003281 -0.015144 -0.011690 3.15439 8.13653 14.53148 0.000095 0.025364 -0.046529 8.55657 11.63036 14.53148 -0.000095 -0.025364 -0.046529 4.60824 19.50053 6.47903 -0.005894 -0.000506 -0.032323 7.10271 0.26636 6.47903 0.005894 0.000506 -0.032323 3.56153 9.44227 15.28250 0.000803 0.007151 0.007334 8.14942 10.32462 15.28250 -0.000803 -0.007151 0.007334 7.95160 8.35008 6.38122 -0.002966 0.031505 0.007684 3.75935 11.41681 6.38122 0.002966 -0.031505 0.007684 9.18024 18.22923 14.44467 0.033424 0.004191 0.025196 2.53072 1.53766 14.44467 -0.033424 -0.004191 0.025196 8.34356 9.75713 6.95000 0.014253 -0.000878 0.019821 3.36740 10.00977 6.95000 -0.014253 0.000878 0.019821 9.41493 19.50169 15.36024 0.014762 0.018512 0.012768 2.29603 0.26521 15.36024 -0.014762 -0.018512 0.012768 8.72282 14.65967 8.88507 -0.018107 0.029465 0.006800 2.98813 5.10723 8.88507 0.018107 -0.029465 0.006800 3.31311 4.95401 20.27592 -0.005047 0.002078 -0.010255 8.39784 14.81289 20.27592 0.005047 -0.002078 -0.010255 7.73638 4.76147 16.89045 -0.012073 0.016023 0.016160 3.97458 15.00543 16.89045 0.012073 -0.016023 0.016160 4.33524 14.80872 11.98761 0.056505 -0.054566 -0.032698 7.37571 4.95817 11.98761 -0.056505 0.054566 -0.032698 8.03639 16.02769 8.51100 -0.007539 -0.013592 0.015823 3.67457 3.73921 8.51100 0.007539 0.013592 0.015823 4.46787 3.94942 20.73453 0.003521 0.004317 -0.009409 7.24308 15.81748 20.73453 -0.003521 -0.004317 -0.009409 6.84810 6.02123 16.52062 0.009658 0.009272 -0.002368 4.86285 13.74566 16.52062 -0.009658 -0.009272 -0.002368 5.11867 13.53910 12.53275 -0.001527 0.023124 -0.062491 6.59228 6.22780 12.53275 0.001527 -0.023124 -0.062491 3.43121 18.24047 12.49150 -0.014256 0.000598 -0.007398 8.27974 1.52643 12.49150 0.014256 -0.000598 -0.007398 9.01236 0.90449 17.10460 0.020187 -0.017342 0.019734 2.69859 18.86241 17.10460 -0.020187 0.017342 0.019734 2.31481 8.20302 20.35236 -0.058513 -0.056527 -0.025726 9.39614 11.56388 20.35236 0.058513 0.056527 -0.025726 10.11255 10.68931 9.03610 0.006405 0.009271 -0.014639 1.59840 9.07758 9.03610 -0.006405 -0.009271 -0.014639 4.05195 19.55712 13.16486 0.041875 -0.006424 0.006954 7.65900 0.20978 13.16486 -0.041875 0.006424 0.006954 7.74960 1.52253 16.49706 0.070949 0.047218 -0.023918 3.96135 18.24437 16.49706 -0.070949 -0.047218 -0.023918 3.58396 8.96866 20.78497 0.064303 0.017184 0.019367 8.12699 10.79824 20.78497 -0.064303 -0.017184 0.019367 9.01942 11.44786 8.30568 -0.048692 0.006010 -0.001992 2.69153 8.31903 8.30568 0.048692 -0.006010 -0.001992 7.43159 18.89490 9.15776 0.007297 -0.025872 0.008112 4.27936 0.87199 9.15776 -0.007297 0.025872 0.008112 3.67181 1.58934 20.28153 0.011836 0.026223 -0.009024 8.03914 18.17756 20.28153 -0.011836 -0.026223 -0.009024 6.43537 8.95195 17.09096 -0.013803 0.002488 0.001077 5.27558 10.81494 17.09096 0.013803 -0.002488 0.001077 4.65932 11.10072 12.72143 0.054169 0.059045 -0.019256 7.05163 8.66617 12.72143 -0.054169 -0.059045 -0.019256 8.57658 18.47668 8.20771 0.000116 -0.021713 0.002233 3.13437 1.29022 8.20771 -0.000116 0.021713 0.002233 2.19299 1.20664 20.76336 -0.018240 0.015708 -0.003423 9.51796 18.56026 20.76336 0.018240 -0.015708 -0.003423 7.71094 8.48647 16.30676 0.004864 -0.002592 -0.021762 4.00001 11.28043 16.30676 -0.004864 0.002592 -0.021762 3.86348 9.80984 13.05432 0.013275 -0.033622 -0.026569 7.84747 9.95706 13.05432 -0.013275 0.033622 -0.026569 4.86788 16.05516 8.51952 0.012475 -0.013543 -0.012873 6.84307 3.71173 8.51952 -0.012475 0.013543 -0.012873 7.25146 4.09333 20.48261 -0.017740 -0.026902 -0.040911 4.45950 15.67357 20.48261 0.017740 0.026902 -0.040911 3.94448 6.05249 16.59794 -0.005884 -0.007364 -0.018422 7.76647 13.71441 16.59794 0.005884 0.007364 -0.018422 7.89526 13.82489 12.57205 0.006121 0.000417 0.000862 3.81569 5.94200 12.57205 -0.006121 -0.000417 0.000862 5.13154 16.91749 9.81633 0.016885 -0.023973 -0.019550 6.57942 2.84941 9.81633 -0.016885 0.023973 -0.019550 7.11745 2.80851 19.61759 -0.022081 0.041251 0.017627 4.59351 16.95839 19.61759 0.022081 -0.041251 0.017627 4.30084 7.00209 17.82501 -0.013723 -0.016867 0.005259 7.41011 12.76481 17.82501 0.013723 0.016867 0.005259 8.24988 12.85105 11.38819 0.004099 0.014938 0.005590 3.46107 6.91585 11.38819 -0.004099 -0.014938 0.005590 8.21004 5.92653 6.46924 -0.007526 -0.014918 -0.012656 3.50091 13.84036 6.46924 0.007526 0.014918 -0.012656 9.29015 15.91356 14.55302 -0.014090 -0.004237 -0.001858 2.42080 3.85334 14.55302 0.014090 0.004237 -0.001858 9.49807 6.78852 6.82800 -0.022937 0.011318 0.001862 2.21288 12.97837 6.82800 0.022937 -0.011318 0.001862 10.66909 16.67099 14.74011 0.003971 -0.004238 0.012337 1.04187 3.09591 14.74011 -0.003971 0.004238 0.012337 ----------------------------------------------------------------------------------- total drift: 0.000001 -0.000004 0.000187 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0434353981 eV energy without entropy= -1372.0434353981 energy(sigma->0) = -1372.04343540 d Force = 0.5244119E-02[ 0.464E-02, 0.585E-02] d Energy = 0.5249961E-02-0.584E-05 d Force =-0.2130726E+02[-0.213E+02,-0.213E+02] d Ewald =-0.2130727E+02 0.213E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005250 1 .order -0.005244 -0.005853 -0.004635 (g-gl).g = 0.357E-01 g.g = 0.362E-01 gl.gl = 0.231E-01 g(Force) = 0.362E-01 g(Stress)= 0.000E+00 ortho = 0.194E-02 gamma = 1.54976 trial = 0.14934 opt step = 0.59734 (harmonic = 0.71767) maximal distance =0.03238818 next E = -1372.052250 (d E = -0.01406) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1762333E-03 (-0.5592257E+00) number of electron 1119.9999912 magnetization augmentation part 70.0342627 magnetization free energy = -0.135015359135E+04 energy without entropy= -0.135015359135E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1092584E-01 (-0.1217571E-01) number of electron 1119.9999912 magnetization augmentation part 70.0316122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9821 0.9821 free energy = -0.135016451719E+04 energy without entropy= -0.135016451719E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.6119165E-03 (-0.2907704E-03) number of electron 1119.9999912 magnetization augmentation part 70.0327301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 1.0147 1.8569 free energy = -0.135016390528E+04 energy without entropy= -0.135016390528E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1305613E-03 (-0.2226003E-03) number of electron 1119.9999912 magnetization augmentation part 70.0341919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 2.1833 0.9291 0.9291 free energy = -0.135016377472E+04 energy without entropy= -0.135016377472E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.8499846E-05 (-0.4076392E-04) number of electron 1119.9999912 magnetization augmentation part 70.0341919 magnetization free energy = -0.135016376622E+04 energy without entropy= -0.135016376622E+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 -39.4948 2 -39.4948 3 -38.0616 4 -38.0616 5 -39.1607 6 -39.1607 7 -37.6468 8 -37.6468 9 -37.9745 10 -37.9745 11 -37.2394 12 -37.2394 13 -36.9813 14 -36.9813 15 -38.5175 16 -38.5175 17 -41.7971 18 -43.7745 19 -43.3914 20 -41.8903 21 -42.3219 22 -42.3219 23 -41.1455 24 -41.1455 25 -42.1828 26 -42.1828 27 -41.1118 28 -41.1118 29 -40.9256 30 -40.9256 31 -42.6023 32 -42.6023 33 -98.1755 34 -98.1755 35 -97.3393 36 -97.3393 37 -96.5108 38 -96.5108 39 -98.9094 40 -98.9094 41 -98.2984 42 -98.2984 43 -96.3210 44 -96.3210 45 -96.9123 46 -96.9123 47 -98.1280 48 -98.1280 49 -97.1375 50 -97.1375 51 -96.3681 52 -96.3681 53 -96.6016 54 -96.6016 55 -95.9343 56 -95.9343 57 -95.8884 58 -95.8884 59 -95.6861 60 -95.6861 61 -94.3953 62 -94.3953 63 -97.2764 64 -97.2764 65 -77.7966 66 -77.7966 67 -76.1669 68 -76.1669 69 -76.4671 70 -76.4671 71 -77.8792 72 -77.8792 73 -77.8628 74 -77.8628 75 -76.7994 76 -76.7994 77 -76.3908 78 -76.3908 79 -78.3386 80 -78.3386 81 -77.6394 82 -77.6394 83 -76.8486 84 -76.8486 85 -76.1362 86 -76.1362 87 -78.4186 88 -78.4186 89 -77.6413 90 -77.6413 91 -77.0045 92 -77.0045 93 -75.7324 94 -75.7324 95 -78.6783 96 -78.6783 97 -78.1313 98 -78.1313 99 -75.6846 100 -75.6846 101 -76.6708 102 -76.6708 103 -77.6557 104 -77.6557 105 -77.9112 106 -77.9112 107 -76.1924 108 -76.1924 109 -76.5066 110 -76.5066 111 -77.8315 112 -77.8315 113 -77.7868 114 -77.7868 115 -76.9356 116 -76.9356 117 -76.2155 118 -76.2155 119 -78.4833 120 -78.4833 121 -77.6909 122 -77.6909 123 -75.7534 124 -75.7534 125 -76.2635 126 -76.2635 127 -77.4643 128 -77.4643 129 -79.6311 130 -79.6311 131 -78.3188 132 -78.3188 133 -79.3196 134 -79.3196 135 -77.7057 136 -77.7057 137 -78.8069 138 -78.8069 139 -77.0773 140 -77.0773 141 -77.5885 142 -77.5885 143 -77.8569 144 -77.8569 145 -77.3238 146 -77.3238 147 -77.7425 148 -77.7425 149 -76.1513 150 -76.1513 151 -78.9396 152 -78.9396 153 -78.4482 154 -78.4482 155 -76.8843 156 -76.8843 157 -77.7799 158 -77.7799 159 -77.8664 160 -77.8664 161 -78.5245 162 -78.5245 163 -77.3705 164 -77.3705 165 -77.1926 166 -77.1926 167 -78.0490 168 -78.0490 169 -78.8803 170 -78.8803 171 -77.6495 172 -77.6495 173 -42.6844 174 -42.6844 175 -41.6930 176 -41.6930 177 -43.2685 178 -43.2685 179 -41.5519 180 -41.5519 181 -42.1905 182 -42.1905 183 -40.6616 184 -40.6616 185 -42.8777 186 -42.8777 187 -41.1101 188 -41.1101 189 -42.3623 190 -42.3623 191 -39.5188 192 -39.5188 193 -40.7508 194 -40.7508 195 -40.8614 196 -40.8614 197 -42.0487 198 -42.0487 199 -41.1717 200 -41.1717 201 -41.3420 202 -41.3420 203 -41.1575 204 -41.1575 205 -40.7774 206 -40.7774 207 -40.9783 208 -40.9783 209 -39.4288 210 -39.4288 211 -42.5179 212 -42.5179 213 -40.6675 214 -40.6675 215 -41.3024 216 -41.3024 217 -39.5790 218 -39.5790 219 -42.3295 220 -42.3295 221 -42.1579 222 -42.1579 223 -40.9255 224 -40.9255 225 -41.1131 226 -41.1131 227 -41.4779 228 -41.4779 229 -41.8512 230 -41.8512 231 -39.7996 232 -39.7996 233 -41.4683 234 -41.4683 235 -41.0833 236 -41.0833 237 -42.1049 238 -42.1049 239 -41.4895 240 -41.4895 241 -40.9229 242 -40.9229 243 -41.3288 244 -41.3288 245 -41.8964 246 -41.8964 247 -40.1431 248 -40.1431 249 -40.3206 250 -40.3206 251 -41.4248 252 -41.4248 253 -42.3899 254 -42.3899 255 -41.2289 256 -41.2289 257 -42.3852 258 -42.3852 259 -40.9466 260 -40.9466 E-fermi : -1.6254 XC(G=0): -5.0604 alpha+bet : -4.2727 Fermi energy: -1.6253927061 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2135 2.00000 2 -32.2135 2.00000 3 -31.8983 2.00000 4 -31.8983 2.00000 5 -31.2470 2.00000 6 -31.2470 2.00000 7 -30.7776 2.00000 8 -30.7776 2.00000 9 -30.7093 2.00000 10 -30.7093 2.00000 11 -30.3812 2.00000 12 -30.3812 2.00000 13 -29.9626 2.00000 14 -29.9626 2.00000 15 -29.7133 2.00000 16 -29.7133 2.00000 17 -27.3665 2.00000 18 -27.3226 2.00000 19 -26.7182 2.00000 20 -26.6735 2.00000 21 -26.6147 2.00000 22 -26.5546 2.00000 23 -26.5525 2.00000 24 -26.4800 2.00000 25 -25.7694 2.00000 26 -25.7013 2.00000 27 -25.3185 2.00000 28 -25.2456 2.00000 29 -24.8567 2.00000 30 -24.7952 2.00000 31 -24.7259 2.00000 32 -24.6796 2.00000 33 -24.1948 2.00000 34 -24.1716 2.00000 35 -24.0129 2.00000 36 -23.9814 2.00000 37 -23.6877 2.00000 38 -23.5593 2.00000 39 -23.4453 2.00000 40 -23.4432 2.00000 41 -23.3824 2.00000 42 -23.3709 2.00000 43 -23.2507 2.00000 44 -23.2290 2.00000 45 -23.2211 2.00000 46 -23.1756 2.00000 47 -23.1719 2.00000 48 -23.1152 2.00000 49 -23.1037 2.00000 50 -23.0600 2.00000 51 -23.0381 2.00000 52 -23.0344 2.00000 53 -22.9981 2.00000 54 -22.9804 2.00000 55 -22.7581 2.00000 56 -22.7548 2.00000 57 -22.6308 2.00000 58 -22.5952 2.00000 59 -22.5744 2.00000 60 -22.5690 2.00000 61 -22.5554 2.00000 62 -22.5284 2.00000 63 -22.5007 2.00000 64 -22.4804 2.00000 65 -22.4576 2.00000 66 -22.4393 2.00000 67 -22.4333 2.00000 68 -22.4268 2.00000 69 -22.3986 2.00000 70 -22.3959 2.00000 71 -22.3834 2.00000 72 -22.3827 2.00000 73 -22.3777 2.00000 74 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0.015126 4.30210 10.29133 12.29749 -0.014254 0.036344 0.061507 7.40885 9.47556 12.29749 0.014254 -0.036344 0.061507 5.21079 16.01029 9.44136 -0.004064 -0.085333 -0.007069 6.50016 3.75661 9.44136 0.004064 0.085333 -0.007069 6.66909 3.68831 19.82212 -0.030355 -0.030933 -0.038971 5.04186 16.07859 19.82212 0.030355 0.030933 -0.038971 4.19075 6.04841 17.54690 -0.011090 0.018217 0.003570 7.52020 13.71849 17.54690 0.011090 -0.018217 0.003570 7.83992 13.73347 11.57932 0.006950 -0.006147 0.021033 3.87104 6.03343 11.57932 -0.006950 0.006147 0.021033 8.51302 6.83308 6.73332 -0.007188 -0.037962 0.011016 3.19793 12.93381 6.73332 0.007188 0.037962 0.011016 9.78838 16.72569 14.28175 -0.007034 0.000976 0.011852 1.92257 3.04120 14.28175 0.007034 -0.000976 0.011852 3.98159 18.07632 6.24715 0.002914 0.007609 -0.012469 7.72936 1.69057 6.24715 -0.002914 -0.007609 -0.012469 3.14998 8.13595 14.52804 0.002236 -0.015453 -0.045994 8.56098 11.63094 14.52804 -0.002236 0.015453 -0.045994 4.60962 19.50316 6.47352 -0.001980 -0.000766 -0.031547 7.10134 0.26374 6.47352 0.001980 0.000766 -0.031547 3.55769 9.43863 15.28283 -0.016721 -0.003270 -0.026504 8.15327 10.32827 15.28283 0.016721 0.003270 -0.026504 7.95366 8.35054 6.38526 -0.007286 0.043047 0.004252 3.75729 11.41636 6.38526 0.007286 -0.043047 0.004252 9.18404 18.23252 14.44578 0.031767 0.012970 0.036102 2.52692 1.53438 14.44578 -0.031767 -0.012970 0.036102 8.34576 9.75773 6.95413 0.010040 0.000203 0.017238 3.36519 10.00917 6.95413 -0.010040 -0.000203 0.017238 9.41895 19.50607 15.36181 0.017095 0.016547 0.021586 2.29201 0.26083 15.36181 -0.017095 -0.016547 0.021586 8.72375 14.66076 8.88366 -0.005733 0.013707 0.000660 2.98720 5.10614 8.88366 0.005733 -0.013707 0.000660 3.31383 4.95225 20.27526 -0.008672 0.008673 -0.011208 8.39712 14.81464 20.27526 0.008672 -0.008673 -0.011208 7.73513 4.76201 16.89062 0.006404 0.002311 0.003659 3.97582 15.00489 16.89062 -0.006404 -0.002311 0.003659 4.33471 14.80658 11.98697 0.013612 -0.003698 -0.006651 7.37625 4.96032 11.98697 -0.013612 0.003698 -0.006651 8.03606 16.02784 8.51116 -0.006815 -0.000129 0.002422 3.67489 3.73906 8.51116 0.006815 0.000129 0.002422 4.47132 3.95078 20.73309 -0.009538 0.009080 -0.028927 7.23964 15.81612 20.73309 0.009538 -0.009080 -0.028927 6.84945 6.02310 16.52027 0.009398 0.010953 -0.007474 4.86150 13.74380 16.52027 -0.009398 -0.010953 -0.007474 5.12030 13.53913 12.53108 -0.008503 0.019307 -0.050696 6.59066 6.22777 12.53108 0.008503 -0.019307 -0.050696 3.43270 18.24192 12.49068 -0.015301 0.013349 -0.013429 8.27825 1.52497 12.49068 0.015301 -0.013349 -0.013429 9.01932 0.89665 17.11575 0.039862 -0.018073 0.026910 2.69164 18.87025 17.11575 -0.039862 0.018073 0.026910 2.31426 8.20018 20.35047 -0.056769 -0.051166 -0.028167 9.39669 11.56672 20.35047 0.056769 0.051166 -0.028167 10.11454 10.69318 9.03528 -0.011307 -0.000530 -0.018943 1.59642 9.07372 9.03528 0.011307 0.000530 -0.018943 4.05441 19.55733 13.16476 0.029564 -0.009620 -0.015886 7.65654 0.20956 13.16476 -0.029564 0.009620 -0.015886 7.77389 1.53106 16.49595 0.068378 0.023930 -0.019182 3.93706 18.23583 16.49595 -0.068378 -0.023930 -0.019182 3.58323 8.96572 20.78427 0.037941 0.024502 0.004230 8.12773 10.80118 20.78427 -0.037941 -0.024502 0.004230 9.01901 11.45007 8.30618 -0.043102 -0.019286 0.003931 2.69195 8.31682 8.30618 0.043102 0.019286 0.003931 7.42952 18.89450 9.16251 0.001076 -0.035208 0.009703 4.28144 0.87240 9.16251 -0.001076 0.035208 0.009703 3.67256 1.59253 20.27992 -0.042911 -0.027259 -0.003570 8.03839 18.17437 20.27992 0.042911 0.027259 -0.003570 6.43671 8.95155 17.09055 0.006655 0.028829 -0.004448 5.27424 10.81534 17.09055 -0.006655 -0.028829 -0.004448 4.65576 11.10380 12.72034 0.044284 0.031903 -0.029670 7.05519 8.66309 12.72034 -0.044284 -0.031903 -0.029670 8.57194 18.47431 8.20703 -0.020915 0.023472 0.046702 3.13901 1.29259 8.20703 0.020915 -0.023472 0.046702 2.19196 1.20757 20.76011 -0.025477 0.026248 0.005213 9.51899 18.55932 20.76011 0.025477 -0.026248 0.005213 7.70826 8.48778 16.30229 0.016668 0.009646 -0.022402 4.00269 11.27911 16.30229 -0.016668 -0.009646 -0.022402 3.86572 9.80930 13.05306 0.004015 -0.041739 -0.012569 7.84524 9.95760 13.05306 -0.004015 0.041739 -0.012569 4.86754 16.05509 8.51926 0.016868 -0.009297 -0.004587 6.84342 3.71181 8.51926 -0.016868 0.009297 -0.004587 7.25608 4.09310 20.47929 0.032058 -0.001867 0.010903 4.45487 15.67380 20.47929 -0.032058 0.001867 0.010903 3.94621 6.05159 16.59697 -0.012106 -0.009828 -0.035497 7.76474 13.71531 16.59697 0.012106 0.009828 -0.035497 7.89422 13.82520 12.57244 0.004068 0.004012 -0.028084 3.81673 5.94169 12.57244 -0.004068 -0.004012 -0.028084 5.13643 16.91771 9.81435 0.005694 0.067892 0.012905 6.57452 2.84918 9.81435 -0.005694 -0.067892 0.012905 7.11446 2.80768 19.61737 0.000219 0.019340 0.019003 4.59649 16.95921 19.61737 -0.000219 -0.019340 0.019003 4.29805 7.00088 17.82439 -0.012754 -0.031801 0.004792 7.41290 12.76602 17.82439 0.012754 0.031801 0.004792 8.25093 12.85195 11.38941 -0.003154 0.021425 -0.003283 3.46002 6.91495 11.38941 0.003154 -0.021425 -0.003283 8.21047 5.92686 6.47003 -0.007782 0.007067 -0.006454 3.50049 13.84003 6.47003 0.007782 -0.007067 -0.006454 9.28893 15.91436 14.55281 0.002356 0.019712 -0.007406 2.42202 3.85254 14.55281 -0.002356 -0.019712 -0.007406 9.49757 6.78828 6.82997 -0.013049 0.017859 0.003149 2.21338 12.97862 6.82997 0.013049 -0.017859 0.003149 10.66937 16.66965 14.74152 0.016638 -0.001858 0.019477 1.04158 3.09725 14.74152 -0.016638 0.001858 0.019477 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000004 0.061473 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0525988206 eV energy without entropy= -1372.0525988206 energy(sigma->0) = -1372.05259882 d Force = 0.9124217E-02[ 0.434E-02, 0.139E-01] d Energy = 0.9163423E-02-0.392E-04 d Force =-0.6389180E+02[-0.639E+02,-0.639E+02] d Ewald =-0.6389175E+02-0.459E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.9414443E-03 (-0.1159231E+00) number of electron 1119.9999912 magnetization augmentation part 70.0353085 magnetization free energy = -0.135016283327E+04 energy without entropy= -0.135016283327E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2385267E-02 (-0.2617757E-02) number of electron 1119.9999912 magnetization augmentation part 70.0339344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9805 0.9805 free energy = -0.135016521854E+04 energy without entropy= -0.135016521854E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1395740E-03 (-0.5748605E-04) number of electron 1119.9999912 magnetization augmentation part 70.0346380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4621 0.9948 1.9294 free energy = -0.135016507896E+04 energy without entropy= -0.135016507896E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.2460912E-04 (-0.5184037E-04) number of electron 1119.9999912 magnetization augmentation part 70.0346380 magnetization free energy = -0.135016505436E+04 energy without entropy= -0.135016505436E+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 -39.4958 2 -39.4958 3 -38.0611 4 -38.0611 5 -39.1613 6 -39.1613 7 -37.6482 8 -37.6482 9 -37.9735 10 -37.9735 11 -37.2405 12 -37.2405 13 -36.9860 14 -36.9860 15 -38.5195 16 -38.5195 17 -41.7873 18 -43.7768 19 -43.3913 20 -41.8899 21 -42.3232 22 -42.3232 23 -41.1471 24 -41.1471 25 -42.1798 26 -42.1798 27 -41.1035 28 -41.1035 29 -40.9252 30 -40.9252 31 -42.6013 32 -42.6013 33 -98.1726 34 -98.1726 35 -97.3339 36 -97.3339 37 -96.5134 38 -96.5134 39 -98.9089 40 -98.9089 41 -98.2978 42 -98.2978 43 -96.3154 44 -96.3154 45 -96.9132 46 -96.9132 47 -98.1274 48 -98.1274 49 -97.1385 50 -97.1385 51 -96.3695 52 -96.3695 53 -96.6024 54 -96.6024 55 -95.9360 56 -95.9360 57 -95.8863 58 -95.8863 59 -95.6888 60 -95.6888 61 -94.3996 62 -94.3996 63 -97.2775 64 -97.2775 65 -77.7957 66 -77.7957 67 -76.1570 68 -76.1570 69 -76.4709 70 -76.4709 71 -77.8784 72 -77.8784 73 -77.8626 74 -77.8626 75 -76.7932 76 -76.7932 77 -76.3910 78 -76.3910 79 -78.3363 80 -78.3363 81 -77.6312 82 -77.6312 83 -76.8430 84 -76.8430 85 -76.1329 86 -76.1329 87 -78.4162 88 -78.4162 89 -77.6369 90 -77.6369 91 -76.9949 92 -76.9949 93 -75.7452 94 -75.7452 95 -78.6803 96 -78.6803 97 -78.1259 98 -78.1259 99 -75.6788 100 -75.6788 101 -76.6711 102 -76.6711 103 -77.6544 104 -77.6544 105 -77.9147 106 -77.9147 107 -76.1816 108 -76.1816 109 -76.5010 110 -76.5010 111 -77.8307 112 -77.8307 113 -77.7884 114 -77.7884 115 -76.9354 116 -76.9354 117 -76.2151 118 -76.2151 119 -78.4839 120 -78.4839 121 -77.6923 122 -77.6923 123 -75.7606 124 -75.7606 125 -76.2680 126 -76.2680 127 -77.4655 128 -77.4655 129 -79.6318 130 -79.6318 131 -78.3174 132 -78.3174 133 -79.3174 134 -79.3174 135 -77.6990 136 -77.6990 137 -78.8072 138 -78.8072 139 -77.0781 140 -77.0781 141 -77.5907 142 -77.5907 143 -77.8620 144 -77.8620 145 -77.3178 146 -77.3178 147 -77.7286 148 -77.7286 149 -76.1568 150 -76.1568 151 -78.9401 152 -78.9401 153 -78.4457 154 -78.4457 155 -76.8761 156 -76.8761 157 -77.7776 158 -77.7776 159 -77.8645 160 -77.8645 161 -78.5279 162 -78.5279 163 -77.3733 164 -77.3733 165 -77.1939 166 -77.1939 167 -78.0476 168 -78.0476 169 -78.8813 170 -78.8813 171 -77.6478 172 -77.6478 173 -42.6868 174 -42.6868 175 -41.6971 176 -41.6971 177 -43.2700 178 -43.2700 179 -41.5460 180 -41.5460 181 -42.1866 182 -42.1866 183 -40.6557 184 -40.6557 185 -42.8741 186 -42.8741 187 -41.1026 188 -41.1026 189 -42.3651 190 -42.3651 191 -39.5227 192 -39.5227 193 -40.7571 194 -40.7571 195 -40.8763 196 -40.8763 197 -42.0527 198 -42.0527 199 -41.1695 200 -41.1695 201 -41.3453 202 -41.3453 203 -41.1640 204 -41.1640 205 -40.7710 206 -40.7710 207 -40.9632 208 -40.9632 209 -39.4334 210 -39.4334 211 -42.5146 212 -42.5146 213 -40.6564 214 -40.6564 215 -41.2788 216 -41.2788 217 -39.5828 218 -39.5828 219 -42.3264 220 -42.3264 221 -42.1563 222 -42.1563 223 -40.9092 224 -40.9092 225 -41.1071 226 -41.1071 227 -41.4724 228 -41.4724 229 -41.8393 230 -41.8393 231 -39.7921 232 -39.7921 233 -41.4648 234 -41.4648 235 -41.0849 236 -41.0849 237 -42.1067 238 -42.1067 239 -41.5013 240 -41.5013 241 -40.9265 242 -40.9265 243 -41.3236 244 -41.3236 245 -41.9111 246 -41.9111 247 -40.1481 248 -40.1481 249 -40.3210 250 -40.3210 251 -41.4217 252 -41.4217 253 -42.3881 254 -42.3881 255 -41.2257 256 -41.2257 257 -42.3872 258 -42.3872 259 -40.9482 260 -40.9482 E-fermi : -1.6259 XC(G=0): -5.0613 alpha+bet : -4.2727 Fermi energy: -1.6258621339 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2145 2.00000 2 -32.2145 2.00000 3 -31.8990 2.00000 4 -31.8990 2.00000 5 -31.2490 2.00000 6 -31.2490 2.00000 7 -30.7771 2.00000 8 -30.7771 2.00000 9 -30.7083 2.00000 10 -30.7083 2.00000 11 -30.3826 2.00000 12 -30.3826 2.00000 13 -29.9637 2.00000 14 -29.9637 2.00000 15 -29.7179 2.00000 16 -29.7179 2.00000 17 -27.3674 2.00000 18 -27.3234 2.00000 19 -26.7189 2.00000 20 -26.6741 2.00000 21 -26.6127 2.00000 22 -26.5531 2.00000 23 -26.5527 2.00000 24 -26.4808 2.00000 25 -25.7656 2.00000 26 -25.6974 2.00000 27 -25.3202 2.00000 28 -25.2474 2.00000 29 -24.8596 2.00000 30 -24.7981 2.00000 31 -24.7230 2.00000 32 -24.6768 2.00000 33 -24.1956 2.00000 34 -24.1725 2.00000 35 -24.0103 2.00000 36 -23.9789 2.00000 37 -23.6854 2.00000 38 -23.5574 2.00000 39 -23.4477 2.00000 40 -23.4456 2.00000 41 -23.3825 2.00000 42 -23.3707 2.00000 43 -23.2518 2.00000 44 -23.2240 2.00000 45 -23.2233 2.00000 46 -23.1770 2.00000 47 -23.1762 2.00000 48 -23.1159 2.00000 49 -23.1044 2.00000 50 -23.0545 2.00000 51 -23.0411 2.00000 52 -23.0355 2.00000 53 -22.9970 2.00000 54 -22.9792 2.00000 55 -22.7564 2.00000 56 -22.7532 2.00000 57 -22.6222 2.00000 58 -22.5902 2.00000 59 -22.5779 2.00000 60 -22.5685 2.00000 61 -22.5554 2.00000 62 -22.5314 2.00000 63 -22.4982 2.00000 64 -22.4837 2.00000 65 -22.4647 2.00000 66 -22.4320 2.00000 67 -22.4305 2.00000 68 -22.4301 2.00000 69 -22.3966 2.00000 70 -22.3920 2.00000 71 -22.3796 2.00000 72 -22.3756 2.00000 73 -22.3695 2.00000 74 -22.3560 2.00000 75 -22.3557 2.00000 76 -22.3525 2.00000 77 -22.3363 2.00000 78 -22.3143 2.00000 79 -22.3045 2.00000 80 -22.2847 2.00000 81 -22.2741 2.00000 82 -22.2632 2.00000 83 -22.2395 2.00000 84 -22.2385 2.00000 85 -22.2189 2.00000 86 -22.1957 2.00000 87 -22.0969 2.00000 88 -22.0777 2.00000 89 -22.0533 2.00000 90 -22.0523 2.00000 91 -21.8662 2.00000 92 -21.8655 2.00000 93 -21.8523 2.00000 94 -21.8122 2.00000 95 -21.6409 2.00000 96 -21.6359 2.00000 97 -21.6248 2.00000 98 -21.5754 2.00000 99 -21.5186 2.00000 100 -21.5055 2.00000 101 -21.4979 2.00000 102 -21.4946 2.00000 103 -21.4582 2.00000 104 -21.4266 2.00000 105 -21.1779 2.00000 106 -21.1717 2.00000 107 -21.0947 2.00000 108 -21.0883 2.00000 109 -21.0035 2.00000 110 -20.9761 2.00000 111 -20.9473 2.00000 112 -20.9309 2.00000 113 -20.7018 2.00000 114 -20.6504 2.00000 115 -20.6325 2.00000 116 -20.5937 2.00000 117 -20.5705 2.00000 118 -20.5624 2.00000 119 -20.5539 2.00000 120 -20.5359 2.00000 121 -20.5137 2.00000 122 -20.4695 2.00000 123 -20.4452 2.00000 124 -20.4249 2.00000 125 -16.9200 2.00000 126 -16.9195 2.00000 127 -16.7458 2.00000 128 -16.7453 2.00000 129 -16.3097 2.00000 130 -16.3090 2.00000 131 -15.9946 2.00000 132 -15.9946 2.00000 133 -15.7685 2.00000 134 -15.7682 2.00000 135 -15.6724 2.00000 136 -15.6720 2.00000 137 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.90430 5.53957 6.67557 -0.002780 -0.004631 0.000243 6.80665 14.22733 6.67557 0.002780 0.004631 0.000243 5.67907 15.93223 14.58633 -0.005326 0.015576 -0.005328 6.03188 3.83467 14.58633 0.005326 -0.015576 -0.005328 10.78207 15.98013 6.47211 -0.014172 -0.003328 -0.010516 0.92888 3.78677 6.47211 0.014172 0.003328 -0.010516 9.69364 6.08256 14.38772 -0.008614 -0.017247 0.001566 2.01731 13.68434 14.38772 0.008614 0.017247 0.001566 9.79756 15.90942 11.61168 0.007748 -0.005129 0.002203 1.91339 3.85747 11.61168 -0.007748 0.005129 0.002203 2.00933 4.10789 17.89259 -0.010458 -0.018723 0.010356 9.70162 15.65901 17.89259 0.010458 0.018723 0.010356 8.86553 6.21814 19.43849 0.005391 -0.003253 -0.004136 2.84542 13.54875 19.43849 -0.005391 0.003253 -0.004136 3.06433 13.83618 9.65062 -0.019959 -0.008042 0.019764 8.64663 5.93072 9.65062 0.019959 0.008042 0.019764 4.80091 0.00000 14.56846 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7.52086 13.71924 17.54666 -0.004347 -0.030399 0.010990 7.83970 13.73390 11.57905 0.009044 -0.010568 0.037315 3.87125 6.03299 11.57905 -0.009044 0.010568 0.037315 8.51287 6.83345 6.73434 -0.010616 -0.052505 0.009955 3.19808 12.93345 6.73434 0.010616 0.052505 0.009955 9.78876 16.72610 14.28250 -0.023122 -0.012397 0.002812 1.92219 3.04079 14.28250 0.023122 0.012397 0.002812 3.98230 18.07682 6.24715 0.005650 0.004243 -0.012082 7.72866 1.69008 6.24715 -0.005650 -0.004243 -0.012082 3.14797 8.13569 14.52647 0.003529 -0.032954 -0.045199 8.56298 11.63120 14.52647 -0.003529 0.032954 -0.045199 4.61024 19.50435 6.47102 -0.000463 -0.001097 -0.030300 7.10071 0.26255 6.47102 0.000463 0.001097 -0.030300 3.55594 9.43698 15.28299 -0.024627 -0.008170 -0.042191 8.15501 10.32992 15.28299 0.024627 0.008170 -0.042191 7.95459 8.35074 6.38710 -0.009323 0.047769 0.002815 3.75636 11.41615 6.38710 0.009323 -0.047769 0.002815 9.18576 18.23401 14.44628 0.030808 0.016516 0.041224 2.52519 1.53289 14.44628 -0.030808 -0.016516 0.041224 8.34676 9.75800 6.95600 0.008260 0.000528 0.016641 3.36419 10.00890 6.95600 -0.008260 -0.000528 0.016641 9.42077 19.50806 15.36252 0.017593 0.015640 0.025662 2.29018 0.25884 15.36252 -0.017593 -0.015640 0.025662 8.72418 14.66126 8.88301 0.000060 0.006496 -0.001811 2.98677 5.10564 8.88301 -0.000060 -0.006496 -0.001811 3.31416 4.95146 20.27496 -0.009844 0.010904 -0.011371 8.39680 14.81544 20.27496 0.009844 -0.010904 -0.011371 7.73457 4.76225 16.89070 0.014781 -0.003988 -0.001532 3.97638 15.00464 16.89070 -0.014781 0.003988 -0.001532 4.33446 14.80561 11.98669 -0.005771 0.019347 0.005708 7.37649 4.96129 11.98669 0.005771 -0.019347 0.005708 8.03592 16.02791 8.51123 -0.006514 0.006204 -0.003489 3.67503 3.73899 8.51123 0.006514 -0.006204 -0.003489 4.47288 3.95140 20.73244 -0.016241 0.010915 -0.038105 7.23807 15.81550 20.73244 0.016241 -0.010915 -0.038105 6.85006 6.02395 16.52012 0.008979 0.011555 -0.009560 4.86089 13.74295 16.52012 -0.008979 -0.011555 -0.009560 5.12103 13.53914 12.53032 -0.011618 0.017686 -0.045088 6.58992 6.22776 12.53032 0.011618 -0.017686 -0.045088 3.43338 18.24258 12.49031 -0.015784 0.019835 -0.015729 8.27757 1.52431 12.49031 0.015784 -0.019835 -0.015729 9.02247 0.89308 17.12081 0.045478 -0.018354 0.029628 2.68848 18.87381 17.12081 -0.045478 0.018354 0.029628 2.31401 8.19888 20.34961 -0.056335 -0.048999 -0.028526 9.39694 11.56801 20.34961 0.056335 0.048999 -0.028526 10.11544 10.69493 9.03491 -0.019498 -0.005372 -0.020512 1.59552 9.07197 9.03491 0.019498 0.005372 -0.020512 4.05552 19.55743 13.16471 0.023751 -0.011233 -0.026110 7.65543 0.20947 13.16471 -0.023751 0.011233 -0.026110 7.78493 1.53494 16.49544 0.067680 0.009887 -0.015615 3.92603 18.23196 16.49544 -0.067680 -0.009887 -0.015615 3.58289 8.96438 20.78395 0.027158 0.027975 -0.001366 8.12806 10.80251 20.78395 -0.027158 -0.027975 -0.001366 9.01882 11.45108 8.30641 -0.040415 -0.030928 0.007101 2.69214 8.31582 8.30641 0.040415 0.030928 0.007101 7.42857 18.89432 9.16467 -0.001696 -0.039266 0.010704 4.28238 0.87258 9.16467 0.001696 0.039266 0.010704 3.67290 1.59398 20.27919 -0.067237 -0.051563 -0.000724 8.03805 18.17292 20.27919 0.067237 0.051563 -0.000724 6.43732 8.95137 17.09036 0.016077 0.040757 -0.006551 5.27363 10.81552 17.09036 -0.016077 -0.040757 -0.006551 4.65414 11.10520 12.71984 0.039517 0.018909 -0.034093 7.05681 8.66169 12.71984 -0.039517 -0.018909 -0.034093 8.56983 18.47323 8.20671 -0.030088 0.043804 0.066849 3.14112 1.29367 8.20671 0.030088 -0.043804 0.066849 2.19150 1.20800 20.75864 -0.028749 0.030726 0.009839 9.51946 18.55890 20.75864 0.028749 -0.030726 0.009839 7.70704 8.48838 16.30026 0.021608 0.015517 -0.021991 4.00391 11.27852 16.30026 -0.021608 -0.015517 -0.021991 3.86673 9.80905 13.05248 -0.000058 -0.045283 -0.005970 7.84422 9.95784 13.05248 0.000058 0.045283 -0.005970 4.86738 16.05505 8.51915 0.018815 -0.007240 0.000192 6.84357 3.71185 8.51915 -0.018815 0.007240 0.000192 7.25818 4.09300 20.47778 0.054859 0.009390 0.035000 4.45277 15.67390 20.47778 -0.054859 -0.009390 0.035000 3.94699 6.05118 16.59653 -0.014645 -0.010906 -0.042347 7.76396 13.71572 16.59653 0.014645 0.010906 -0.042347 7.89375 13.82534 12.57262 0.003020 0.005746 -0.040658 3.81720 5.94155 12.57262 -0.003020 -0.005746 -0.040658 5.13866 16.91782 9.81345 0.000369 0.109823 0.028062 6.57230 2.84908 9.81345 -0.000369 -0.109823 0.028062 7.11311 2.80731 19.61728 0.010229 0.008887 0.019947 4.59784 16.95959 19.61728 -0.010229 -0.008887 0.019947 4.29678 7.00033 17.82411 -0.012265 -0.038500 0.005033 7.41417 12.76656 17.82411 0.012265 0.038500 0.005033 8.25140 12.85236 11.38997 -0.006573 0.024513 -0.006948 3.45955 6.91454 11.38997 0.006573 -0.024513 -0.006948 8.21066 5.92701 6.47039 -0.007838 0.017236 -0.003344 3.50029 13.83988 6.47039 0.007838 -0.017236 -0.003344 9.28838 15.91473 14.55272 0.009351 0.029425 -0.009183 2.42257 3.85217 14.55272 -0.009351 -0.029425 -0.009183 9.49734 6.78817 6.83087 -0.008763 0.020841 0.004026 2.21361 12.97873 6.83087 0.008763 -0.020841 0.004026 10.66950 16.66904 14.74216 0.022558 -0.000877 0.023106 1.04145 3.09786 14.74216 -0.022558 0.000877 0.023106 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000004 -0.027882 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0534038864 eV energy without entropy= -1372.0534038864 energy(sigma->0) = -1372.05340389 d Force = 0.6341116E-03[-0.704E-03, 0.197E-02] d Energy = 0.8050658E-03-0.171E-03 d Force =-0.2900295E+02[-0.290E+02,-0.290E+02] d Ewald =-0.2900294E+02-0.105E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.4245221E-02 (-0.8436964E-01) number of electron 1119.9999908 magnetization augmentation part 70.0374112 magnetization free energy = -0.135016932419E+04 energy without entropy= -0.135016932419E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1719298E-02 (-0.1898946E-02) number of electron 1119.9999908 magnetization augmentation part 70.0359067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9955 0.9955 free energy = -0.135017104348E+04 energy without entropy= -0.135017104348E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.8415025E-04 (-0.4571116E-04) number of electron 1119.9999908 magnetization augmentation part 70.0359067 magnetization free energy = -0.135017095933E+04 energy without entropy= -0.135017095933E+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 -39.4967 2 -39.4967 3 -38.0608 4 -38.0608 5 -39.1629 6 -39.1629 7 -37.6491 8 -37.6491 9 -37.9737 10 -37.9737 11 -37.2404 12 -37.2404 13 -36.9868 14 -36.9868 15 -38.5207 16 -38.5207 17 -41.7844 18 -43.7789 19 -43.3954 20 -41.8888 21 -42.3240 22 -42.3240 23 -41.1474 24 -41.1474 25 -42.1794 26 -42.1794 27 -41.1017 28 -41.1017 29 -40.9260 30 -40.9260 31 -42.6030 32 -42.6030 33 -98.1734 34 -98.1734 35 -97.3323 36 -97.3323 37 -96.5113 38 -96.5113 39 -98.9095 40 -98.9095 41 -98.2990 42 -98.2990 43 -96.3156 44 -96.3156 45 -96.9135 46 -96.9135 47 -98.1275 48 -98.1275 49 -97.1389 50 -97.1389 51 -96.3706 52 -96.3706 53 -96.6039 54 -96.6039 55 -95.9357 56 -95.9357 57 -95.8850 58 -95.8850 59 -95.6934 60 -95.6934 61 -94.4011 62 -94.4011 63 -97.2784 64 -97.2784 65 -77.7934 66 -77.7934 67 -76.1650 68 -76.1650 69 -76.4696 70 -76.4696 71 -77.8771 72 -77.8771 73 -77.8625 74 -77.8625 75 -76.7943 76 -76.7943 77 -76.3900 78 -76.3900 79 -78.3352 80 -78.3352 81 -77.6366 82 -77.6366 83 -76.8379 84 -76.8379 85 -76.1321 86 -76.1321 87 -78.4192 88 -78.4192 89 -77.6364 90 -77.6364 91 -76.9965 92 -76.9965 93 -75.7348 94 -75.7348 95 -78.6795 96 -78.6795 97 -78.1307 98 -78.1307 99 -75.6765 100 -75.6765 101 -76.6650 102 -76.6650 103 -77.6526 104 -77.6526 105 -77.9173 106 -77.9173 107 -76.1851 108 -76.1851 109 -76.5044 110 -76.5044 111 -77.8327 112 -77.8327 113 -77.7878 114 -77.7878 115 -76.9304 116 -76.9304 117 -76.2162 118 -76.2162 119 -78.4845 120 -78.4845 121 -77.6908 122 -77.6908 123 -75.7522 124 -75.7522 125 -76.2734 126 -76.2734 127 -77.4662 128 -77.4662 129 -79.6345 130 -79.6345 131 -78.3197 132 -78.3197 133 -79.3142 134 -79.3142 135 -77.6956 136 -77.6956 137 -78.8068 138 -78.8068 139 -77.0794 140 -77.0794 141 -77.5917 142 -77.5917 143 -77.8681 144 -77.8681 145 -77.3162 146 -77.3162 147 -77.7161 148 -77.7161 149 -76.1522 150 -76.1522 151 -78.9424 152 -78.9424 153 -78.4436 154 -78.4436 155 -76.8682 156 -76.8682 157 -77.7781 158 -77.7781 159 -77.8638 160 -77.8638 161 -78.5291 162 -78.5291 163 -77.3743 164 -77.3743 165 -77.1966 166 -77.1966 167 -78.0483 168 -78.0483 169 -78.8833 170 -78.8833 171 -77.6462 172 -77.6462 173 -42.6884 174 -42.6884 175 -41.6964 176 -41.6964 177 -43.2728 178 -43.2728 179 -41.5478 180 -41.5478 181 -42.1887 182 -42.1887 183 -40.6515 184 -40.6515 185 -42.8715 186 -42.8715 187 -41.0976 188 -41.0976 189 -42.3691 190 -42.3691 191 -39.5191 192 -39.5191 193 -40.7591 194 -40.7591 195 -40.8873 196 -40.8873 197 -42.0550 198 -42.0550 199 -41.1757 200 -41.1757 201 -41.3466 202 -41.3466 203 -41.1777 204 -41.1777 205 -40.7694 206 -40.7694 207 -40.9569 208 -40.9569 209 -39.4308 210 -39.4308 211 -42.5169 212 -42.5169 213 -40.6528 214 -40.6528 215 -41.2660 216 -41.2660 217 -39.5802 218 -39.5802 219 -42.3304 220 -42.3304 221 -42.1552 222 -42.1552 223 -40.9112 224 -40.9112 225 -41.1092 226 -41.1092 227 -41.4717 228 -41.4717 229 -41.8413 230 -41.8413 231 -39.7786 232 -39.7786 233 -41.4625 234 -41.4625 235 -41.0874 236 -41.0874 237 -42.1089 238 -42.1089 239 -41.4977 240 -41.4977 241 -40.9259 242 -40.9259 243 -41.3252 244 -41.3252 245 -41.9053 246 -41.9053 247 -40.1542 248 -40.1542 249 -40.3257 250 -40.3257 251 -41.4220 252 -41.4220 253 -42.3903 254 -42.3903 255 -41.2266 256 -41.2266 257 -42.3891 258 -42.3891 259 -40.9479 260 -40.9479 E-fermi : -1.6265 XC(G=0): -5.0619 alpha+bet : -4.2727 Fermi energy: -1.6265425062 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2154 2.00000 2 -32.2154 2.00000 3 -31.9005 2.00000 4 -31.9005 2.00000 5 -31.2502 2.00000 6 -31.2502 2.00000 7 -30.7769 2.00000 8 -30.7768 2.00000 9 -30.7085 2.00000 10 -30.7085 2.00000 11 -30.3836 2.00000 12 -30.3836 2.00000 13 -29.9636 2.00000 14 -29.9636 2.00000 15 -29.7188 2.00000 16 -29.7188 2.00000 17 -27.3701 2.00000 18 -27.3261 2.00000 19 -26.7192 2.00000 20 -26.6744 2.00000 21 -26.6125 2.00000 22 -26.5553 2.00000 23 -26.5524 2.00000 24 -26.4831 2.00000 25 -25.7659 2.00000 26 -25.6975 2.00000 27 -25.3220 2.00000 28 -25.2493 2.00000 29 -24.8663 2.00000 30 -24.8050 2.00000 31 -24.7163 2.00000 32 -24.6698 2.00000 33 -24.1977 2.00000 34 -24.1746 2.00000 35 -24.0095 2.00000 36 -23.9781 2.00000 37 -23.6878 2.00000 38 -23.5601 2.00000 39 -23.4493 2.00000 40 -23.4472 2.00000 41 -23.3843 2.00000 42 -23.3723 2.00000 43 -23.2520 2.00000 44 -23.2233 2.00000 45 -23.2230 2.00000 46 -23.1770 2.00000 47 -23.1760 2.00000 48 -23.1190 2.00000 49 -23.1061 2.00000 50 -23.0539 2.00000 51 -23.0430 2.00000 52 -23.0386 2.00000 53 -22.9984 2.00000 54 -22.9806 2.00000 55 -22.7584 2.00000 56 -22.7551 2.00000 57 -22.6167 2.00000 58 -22.5868 2.00000 59 -22.5771 2.00000 60 -22.5646 2.00000 61 -22.5551 2.00000 62 -22.5311 2.00000 63 -22.4987 2.00000 64 -22.4895 2.00000 65 -22.4730 2.00000 66 -22.4343 2.00000 67 -22.4319 2.00000 68 -22.4271 2.00000 69 -22.3970 2.00000 70 -22.3903 2.00000 71 -22.3818 2.00000 72 -22.3798 2.00000 73 -22.3708 2.00000 74 -22.3569 2.00000 75 -22.3540 2.00000 76 -22.3515 2.00000 77 -22.3310 2.00000 78 -22.3122 2.00000 79 -22.3048 2.00000 80 -22.2884 2.00000 81 -22.2747 2.00000 82 -22.2642 2.00000 83 -22.2407 2.00000 84 -22.2398 2.00000 85 -22.2220 2.00000 86 -22.1972 2.00000 87 -22.0949 2.00000 88 -22.0753 2.00000 89 -22.0543 2.00000 90 -22.0533 2.00000 91 -21.8682 2.00000 92 -21.8676 2.00000 93 -21.8497 2.00000 94 -21.8095 2.00000 95 -21.6415 2.00000 96 -21.6366 2.00000 97 -21.6245 2.00000 98 -21.5724 2.00000 99 -21.5205 2.00000 100 -21.5027 2.00000 101 -21.4968 2.00000 102 -21.4910 2.00000 103 -21.4547 2.00000 104 -21.4237 2.00000 105 -21.1750 2.00000 106 -21.1713 2.00000 107 -21.0972 2.00000 108 -21.0872 2.00000 109 -21.0076 2.00000 110 -20.9724 2.00000 111 -20.9520 2.00000 112 -20.9266 2.00000 113 -20.7057 2.00000 114 -20.6567 2.00000 115 -20.6298 2.00000 116 -20.5939 2.00000 117 -20.5703 2.00000 118 -20.5680 2.00000 119 -20.5545 2.00000 120 -20.5350 2.00000 121 -20.5061 2.00000 122 -20.4596 2.00000 123 -20.4423 2.00000 124 -20.4226 2.00000 125 -16.9210 2.00000 126 -16.9204 2.00000 127 -16.7464 2.00000 128 -16.7458 2.00000 129 -16.3104 2.00000 130 -16.3097 2.00000 131 -15.9957 2.00000 132 -15.9957 2.00000 133 -15.7694 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0.019563 0.005060 -0.037106 7.95536 8.35120 6.38872 -0.008929 0.039075 0.000770 3.75559 11.41570 6.38872 0.008929 -0.039075 0.000770 9.18745 18.23541 14.44696 0.027491 0.019418 0.043369 2.52350 1.53148 14.44696 -0.027491 -0.019418 0.043369 8.34768 9.75824 6.95773 -0.000096 -0.003255 0.008863 3.36327 10.00866 6.95773 0.000096 0.003255 0.008863 9.42248 19.50990 15.36329 0.011272 0.012741 0.017778 2.28848 0.25700 15.36329 -0.011272 -0.012741 0.017778 8.72455 14.66173 8.88244 0.006590 -0.001555 -0.005148 2.98640 5.10517 8.88244 -0.006590 0.001555 -0.005148 3.31439 4.95082 20.27463 -0.003315 0.004580 -0.015497 8.39657 14.81607 20.27463 0.003315 -0.004580 -0.015497 7.73416 4.76244 16.89076 0.016691 -0.004848 -0.002925 3.97679 15.00445 16.89076 -0.016691 0.004848 -0.002925 4.33422 14.80486 11.98647 -0.018292 0.033803 0.015237 7.37674 4.96203 11.98647 0.018292 -0.033803 0.015237 8.03575 16.02800 8.51128 -0.006055 0.007885 -0.005383 3.67520 3.73890 8.51128 0.006055 -0.007885 -0.005383 4.47416 3.95200 20.73165 -0.006252 0.003090 -0.020317 7.23680 15.81490 20.73165 0.006252 -0.003090 -0.020317 6.85065 6.02476 16.51992 0.009166 0.009878 -0.009594 4.86030 13.74214 16.51992 -0.009166 -0.009878 -0.009594 5.12161 13.53925 12.52939 -0.010836 0.003948 -0.019611 6.58934 6.22765 12.52939 0.010836 -0.003948 -0.019611 3.43388 18.24328 12.48989 -0.017336 0.018071 -0.016601 8.27707 1.52362 12.48989 0.017336 -0.018071 -0.016601 9.02550 0.88986 17.12542 0.038417 -0.018318 0.025673 2.68545 18.87704 17.12542 -0.038417 0.018318 0.025673 2.31347 8.19747 20.34870 -0.047751 -0.039972 -0.027285 9.39748 11.56943 20.34870 0.047751 0.039972 -0.027285 10.11612 10.69644 9.03447 -0.019665 -0.006546 -0.020117 1.59484 9.07046 9.03447 0.019665 0.006546 -0.020117 4.05664 19.55745 13.16452 0.020674 -0.011403 -0.028886 7.65431 0.20945 13.16452 -0.020674 0.011403 -0.028886 7.79499 1.53840 16.49491 0.059840 0.013200 -0.016962 3.91596 18.22850 16.49491 -0.059840 -0.013200 -0.016962 3.58275 8.96337 20.78367 0.029558 0.023577 0.000385 8.12820 10.80353 20.78367 -0.029558 -0.023577 0.000385 9.01842 11.45178 8.30665 -0.039991 -0.026403 0.005007 2.69253 8.31512 8.30665 0.039991 0.026403 0.005007 7.42774 18.89393 9.16663 0.006935 -0.038540 0.005895 4.28321 0.87297 9.16663 -0.006935 0.038540 0.005895 3.67281 1.59495 20.27854 -0.056071 -0.037034 -0.002020 8.03814 18.17194 20.27854 0.056071 0.037034 -0.002020 6.43795 8.95145 17.09016 0.007930 0.042179 -0.004079 5.27300 10.81545 17.09016 -0.007930 -0.042179 -0.004079 4.65295 11.10654 12.71921 0.037685 0.014617 -0.030101 7.05800 8.66036 12.71921 -0.037685 -0.014617 -0.030101 8.56780 18.47254 8.20682 -0.028097 0.036400 0.060286 3.14315 1.29436 8.20682 0.028097 -0.036400 0.060286 2.19092 1.20855 20.75740 -0.011492 0.024566 0.002415 9.52003 18.55835 20.75740 0.011492 -0.024566 0.002415 7.70610 8.48900 16.29836 0.023455 0.020183 -0.020652 4.00485 11.27790 16.29836 -0.023455 -0.020183 -0.020652 3.86762 9.80858 13.05194 -0.003322 -0.045011 0.004125 7.84333 9.95832 13.05194 0.003322 0.045011 0.004125 4.86735 16.05498 8.51905 0.017974 -0.007316 -0.003142 6.84360 3.71192 8.51905 -0.017974 0.007316 -0.003142 7.26034 4.09296 20.47666 0.045285 0.001146 0.023679 4.45061 15.67394 20.47666 -0.045285 -0.001146 0.023679 3.94760 6.05076 16.59590 -0.012989 -0.011196 -0.035136 7.76335 13.71614 16.59590 0.012989 0.011196 -0.035136 7.89335 13.82550 12.57254 0.002995 0.007861 -0.037338 3.81760 5.94140 12.57254 -0.002995 -0.007861 -0.037338 5.14061 16.91854 9.81282 0.000934 0.091865 0.021082 6.57035 2.84836 9.81282 -0.000934 -0.091865 0.021082 7.11198 2.80703 19.61731 0.016742 0.000482 0.017344 4.59897 16.95987 19.61731 -0.016742 -0.000482 0.017344 4.29560 6.99963 17.82389 -0.011393 -0.031717 0.006974 7.41535 12.76727 17.82389 0.011393 0.031717 0.006974 8.25178 12.85286 11.39042 -0.007099 0.022314 -0.010742 3.45917 6.91404 11.39042 0.007099 -0.022314 -0.010742 8.21078 5.92724 6.47069 -0.010142 0.013930 -0.004419 3.50017 13.83965 6.47069 0.010142 -0.013930 -0.004419 9.28795 15.91521 14.55258 0.009329 0.028287 -0.007476 2.42300 3.85168 14.55258 -0.009329 -0.028287 -0.007476 9.49709 6.78819 6.83168 -0.005889 0.021299 0.003782 2.21386 12.97870 6.83168 0.005889 -0.021299 0.003782 10.66974 16.66850 14.74285 0.018424 -0.000164 0.020972 1.04121 3.09840 14.74285 -0.018424 0.000164 0.020972 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000004 0.048470 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0588087913 eV energy without entropy= -1372.0588087913 energy(sigma->0) = -1372.05880879 d Force = 0.5162338E-02[ 0.455E-02, 0.577E-02] d Energy = 0.5404905E-02-0.243E-03 d Force =-0.2500418E+02[-0.250E+02,-0.250E+02] d Ewald =-0.2500418E+02-0.153E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005405 1 .order -0.005162 -0.005770 -0.004555 (g-gl).g = 0.542E-01 g.g = 0.536E-01 gl.gl = 0.362E-01 g(Force) = 0.536E-01 g(Stress)= 0.000E+00 ortho =-0.346E-02 gamma = 1.49687 trial = 0.11917 opt step = 0.47666 (harmonic = 0.56581) maximal distance =0.04024271 next E = -1372.067102 (d E = -0.01370) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3976147E-02 (-0.7521621E+00) number of electron 1119.9999896 magnetization augmentation part 70.0447010 magnetization free energy = -0.135016706734E+04 energy without entropy= -0.135016706734E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1476903E-01 (-0.1630214E-01) number of electron 1119.9999896 magnetization augmentation part 70.0409085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0102 1.0102 free energy = -0.135018183637E+04 energy without entropy= -0.135018183637E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.7316745E-03 (-0.4026352E-03) number of electron 1119.9999896 magnetization augmentation part 70.0424710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5331 1.0138 2.0524 free energy = -0.135018110470E+04 energy without entropy= -0.135018110470E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.5211328E-04 (-0.3084216E-03) number of electron 1119.9999896 magnetization augmentation part 70.0444461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 2.2532 0.9464 0.9464 free energy = -0.135018105258E+04 energy without entropy= -0.135018105258E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2807078E-04 (-0.6034216E-04) number of electron 1119.9999896 magnetization augmentation part 70.0444461 magnetization free energy = -0.135018102451E+04 energy without entropy= -0.135018102451E+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 -39.5023 2 -39.5023 3 -38.0593 4 -38.0593 5 -39.1745 6 -39.1745 7 -37.6530 8 -37.6530 9 -37.9761 10 -37.9761 11 -37.2383 12 -37.2383 13 -36.9854 14 -36.9854 15 -38.5272 16 -38.5272 17 -41.7762 18 -43.7931 19 -43.4206 20 -41.8851 21 -42.3271 22 -42.3271 23 -41.1444 24 -41.1444 25 -42.1805 26 -42.1805 27 -41.0986 28 -41.0986 29 -40.9246 30 -40.9246 31 -42.6148 32 -42.6148 33 -98.1801 34 -98.1801 35 -97.3225 36 -97.3225 37 -96.4846 38 -96.4846 39 -98.9129 40 -98.9129 41 -98.3065 42 -98.3065 43 -96.3234 44 -96.3234 45 -96.9105 46 -96.9105 47 -98.1279 48 -98.1279 49 -97.1439 50 -97.1439 51 -96.3751 52 -96.3751 53 -96.6122 54 -96.6122 55 -95.9363 56 -95.9363 57 -95.8818 58 -95.8818 59 -95.7059 60 -95.7059 61 -94.4001 62 -94.4001 63 -97.2850 64 -97.2850 65 -77.7960 66 -77.7960 67 -76.1710 68 -76.1710 69 -76.4506 70 -76.4506 71 -77.8879 72 -77.8879 73 -77.8708 74 -77.8708 75 -76.7977 76 -76.7977 77 -76.3829 78 -76.3829 79 -78.3348 80 -78.3348 81 -77.6484 82 -77.6484 83 -76.8276 84 -76.8276 85 -76.1203 86 -76.1203 87 -78.4300 88 -78.4300 89 -77.6413 90 -77.6413 91 -76.9876 92 -76.9876 93 -75.6890 94 -75.6890 95 -78.6882 96 -78.6882 97 -78.1549 98 -78.1549 99 -75.6795 100 -75.6795 101 -76.6629 102 -76.6629 103 -77.6476 104 -77.6476 105 -77.9159 106 -77.9159 107 -76.1906 108 -76.1906 109 -76.5043 110 -76.5043 111 -77.8369 112 -77.8369 113 -77.7854 114 -77.7854 115 -76.9112 116 -76.9112 117 -76.2045 118 -76.2045 119 -78.4846 120 -78.4846 121 -77.6941 122 -77.6941 123 -75.7457 124 -75.7457 125 -76.2854 126 -76.2854 127 -77.4651 128 -77.4651 129 -79.6491 130 -79.6491 131 -78.3202 132 -78.3202 133 -79.3182 134 -79.3182 135 -77.6884 136 -77.6884 137 -78.8117 138 -78.8117 139 -77.0711 140 -77.0711 141 -77.5934 142 -77.5934 143 -77.8828 144 -77.8828 145 -77.3089 146 -77.3089 147 -77.6861 148 -77.6861 149 -76.1356 150 -76.1356 151 -78.9582 152 -78.9582 153 -78.4497 154 -78.4497 155 -76.8504 156 -76.8504 157 -77.7758 158 -77.7758 159 -77.8606 160 -77.8606 161 -78.5328 162 -78.5328 163 -77.3789 164 -77.3789 165 -77.1997 166 -77.1997 167 -78.0485 168 -78.0485 169 -78.8898 170 -78.8898 171 -77.6508 172 -77.6508 173 -42.7020 174 -42.7020 175 -41.6928 176 -41.6928 177 -43.2870 178 -43.2870 179 -41.5598 180 -41.5598 181 -42.1993 182 -42.1993 183 -40.6477 184 -40.6477 185 -42.8610 186 -42.8610 187 -41.0748 188 -41.0748 189 -42.3811 190 -42.3811 191 -39.5051 192 -39.5051 193 -40.7674 194 -40.7674 195 -40.9195 196 -40.9195 197 -42.0654 198 -42.0654 199 -41.1847 200 -41.1847 201 -41.3466 202 -41.3466 203 -41.2183 204 -41.2183 205 -40.7680 206 -40.7680 207 -40.9120 208 -40.9120 209 -39.4090 210 -39.4090 211 -42.5286 212 -42.5286 213 -40.6402 214 -40.6402 215 -41.2202 216 -41.2202 217 -39.5602 218 -39.5602 219 -42.3460 220 -42.3460 221 -42.1494 222 -42.1494 223 -40.9057 224 -40.9057 225 -41.1153 226 -41.1153 227 -41.4666 228 -41.4666 229 -41.8526 230 -41.8526 231 -39.7418 232 -39.7418 233 -41.4547 234 -41.4547 235 -41.0965 236 -41.0965 237 -42.1156 238 -42.1156 239 -41.4865 240 -41.4865 241 -40.9223 242 -40.9223 243 -41.3284 244 -41.3284 245 -41.8924 246 -41.8924 247 -40.1755 248 -40.1755 249 -40.3411 250 -40.3411 251 -41.4246 252 -41.4246 253 -42.4012 254 -42.4012 255 -41.2350 256 -41.2350 257 -42.3987 258 -42.3987 259 -40.9484 260 -40.9484 E-fermi : -1.6269 XC(G=0): -5.0633 alpha+bet : -4.2727 Fermi energy: -1.6268954767 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2210 2.00000 2 -32.2210 2.00000 3 -31.9118 2.00000 4 -31.9118 2.00000 5 -31.2568 2.00000 6 -31.2568 2.00000 7 -30.7754 2.00000 8 -30.7754 2.00000 9 -30.7109 2.00000 10 -30.7109 2.00000 11 -30.3875 2.00000 12 -30.3875 2.00000 13 -29.9615 2.00000 14 -29.9615 2.00000 15 -29.7173 2.00000 16 -29.7173 2.00000 17 -27.3806 2.00000 18 -27.3365 2.00000 19 -26.7246 2.00000 20 -26.6796 2.00000 21 -26.6158 2.00000 22 -26.5633 2.00000 23 -26.5553 2.00000 24 -26.4913 2.00000 25 -25.7633 2.00000 26 -25.6943 2.00000 27 -25.3240 2.00000 28 -25.2518 2.00000 29 -24.8713 2.00000 30 -24.8105 2.00000 31 -24.7015 2.00000 32 -24.6540 2.00000 33 -24.2112 2.00000 34 -24.1882 2.00000 35 -24.0132 2.00000 36 -23.9817 2.00000 37 -23.7010 2.00000 38 -23.5744 2.00000 39 -23.4575 2.00000 40 -23.4555 2.00000 41 -23.3928 2.00000 42 -23.3806 2.00000 43 -23.2547 2.00000 44 -23.2273 2.00000 45 -23.2239 2.00000 46 -23.1798 2.00000 47 -23.1776 2.00000 48 -23.1302 2.00000 49 -23.1136 2.00000 50 -23.0585 2.00000 51 -23.0520 2.00000 52 -23.0509 2.00000 53 -23.0010 2.00000 54 -22.9833 2.00000 55 -22.7642 2.00000 56 -22.7607 2.00000 57 -22.6024 2.00000 58 -22.5813 2.00000 59 -22.5802 2.00000 60 -22.5567 2.00000 61 -22.5547 2.00000 62 -22.5342 2.00000 63 -22.5105 2.00000 64 -22.5045 2.00000 65 -22.4932 2.00000 66 -22.4419 2.00000 67 -22.4323 2.00000 68 -22.4204 2.00000 69 -22.3995 2.00000 70 -22.3985 2.00000 71 -22.3965 2.00000 72 -22.3799 2.00000 73 -22.3782 2.00000 74 -22.3578 2.00000 75 -22.3559 2.00000 76 -22.3499 2.00000 77 -22.3100 2.00000 78 -22.3075 2.00000 79 -22.3068 2.00000 80 -22.3020 2.00000 81 -22.2761 2.00000 82 -22.2670 2.00000 83 -22.2433 2.00000 84 -22.2422 2.00000 85 -22.2342 2.00000 86 -22.2028 2.00000 87 -22.0912 2.00000 88 -22.0698 2.00000 89 -22.0574 2.00000 90 -22.0565 2.00000 91 -21.8715 2.00000 92 -21.8710 2.00000 93 -21.8418 2.00000 94 -21.8013 2.00000 95 -21.6372 2.00000 96 -21.6324 2.00000 97 -21.6214 2.00000 98 -21.5630 2.00000 99 -21.5245 2.00000 100 -21.4979 2.00000 101 -21.4853 2.00000 102 -21.4785 2.00000 103 -21.4401 2.00000 104 -21.4081 2.00000 105 -21.1657 2.00000 106 -21.1651 2.00000 107 -21.0971 2.00000 108 -21.0797 2.00000 109 -21.0183 2.00000 110 -20.9679 2.00000 111 -20.9490 2.00000 112 -20.9032 2.00000 113 -20.7064 2.00000 114 -20.6620 2.00000 115 -20.6116 2.00000 116 -20.5965 2.00000 117 -20.5691 2.00000 118 -20.5583 2.00000 119 -20.5440 2.00000 120 -20.5363 2.00000 121 -20.4894 2.00000 122 -20.4381 2.00000 123 -20.4341 2.00000 124 -20.4170 2.00000 125 -16.9278 2.00000 126 -16.9273 2.00000 127 -16.7515 2.00000 128 -16.7510 2.00000 129 -16.3173 2.00000 130 -16.3165 2.00000 131 -16.0001 2.00000 132 -16.0001 2.00000 133 -15.7749 2.00000 134 -15.7746 2.00000 135 -15.6795 2.00000 136 -15.6792 2.00000 137 -15.6291 2.00000 138 -15.6286 2.00000 139 -15.6033 2.00000 140 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17.54608 0.003026 -0.004799 -0.012576 7.83916 13.73519 11.57895 0.003911 -0.014760 0.022513 3.87180 6.03171 11.57895 -0.003911 0.014760 0.022513 8.51213 6.83352 6.73814 -0.006965 -0.034177 0.029214 3.19882 12.93337 6.73814 0.006965 0.034177 0.029214 9.78954 16.72726 14.28521 0.000403 -0.008956 0.006288 1.92141 3.03964 14.28521 -0.000403 0.008956 0.006288 3.98491 18.07865 6.24686 0.009126 0.003075 -0.013806 7.72604 1.68824 6.24686 -0.009126 -0.003075 -0.013806 3.14103 8.13401 14.51995 0.006307 -0.013092 -0.045744 8.56992 11.63288 14.51995 -0.006307 0.013092 -0.045744 4.61243 19.50850 6.46156 0.000836 -0.000539 -0.028214 7.09852 0.25839 6.46156 -0.000836 0.000539 -0.028214 3.54925 9.43099 15.28255 -0.004780 0.003177 -0.018969 8.16170 10.33591 15.28255 0.004780 -0.003177 -0.018969 7.95766 8.35256 6.39360 -0.008649 0.015678 -0.004466 3.75329 11.41433 6.39360 0.008649 -0.015678 -0.004466 9.19252 18.23962 14.44899 0.017886 0.034254 0.051169 2.51843 1.52728 14.44899 -0.017886 -0.034254 0.051169 8.35046 9.75896 6.96294 -0.025757 -0.013642 -0.015294 3.36050 10.00793 6.96294 0.025757 0.013642 -0.015294 9.42758 19.51540 15.36561 -0.008249 0.005091 -0.007428 2.28337 0.25150 15.36561 0.008249 -0.005091 -0.007428 8.72566 14.66315 8.88073 0.026294 -0.025513 -0.014390 2.98529 5.10375 8.88073 -0.026294 0.025513 -0.014390 3.31507 4.94892 20.27365 0.016081 -0.013690 -0.026581 8.39588 14.81798 20.27365 -0.016081 0.013690 -0.026581 7.73293 4.76302 16.89094 0.021088 -0.006378 -0.006387 3.97802 15.00388 16.89094 -0.021088 0.006378 -0.006387 4.33347 14.80264 11.98581 -0.058689 0.079568 0.045838 7.37748 4.96426 11.98581 0.058689 -0.079568 0.045838 8.03526 16.02829 8.51141 -0.005108 0.011834 -0.009240 3.67570 3.73861 8.51141 0.005108 -0.011834 -0.009240 4.47799 3.95381 20.72928 0.027698 -0.021207 0.040036 7.23296 15.81309 20.72928 -0.027698 0.021207 0.040036 6.85241 6.02718 16.51934 0.009286 0.007355 -0.009688 4.85854 13.73971 16.51934 -0.009286 -0.007355 -0.009688 5.12335 13.53959 12.52661 -0.008533 -0.040865 0.060389 6.58760 6.22731 12.52661 0.008533 0.040865 0.060389 3.43538 18.24536 12.48864 -0.021379 0.012010 -0.018929 8.27557 1.52154 12.48864 0.021379 -0.012010 -0.018929 9.03460 0.88017 17.13925 0.011218 -0.022208 0.013111 2.67636 18.88672 17.13925 -0.011218 0.022208 0.013111 2.31184 8.19323 20.34595 -0.021459 -0.011400 -0.022203 9.39911 11.57367 20.34595 0.021459 0.011400 -0.022203 10.11815 10.70096 9.03313 -0.021331 -0.009067 -0.019293 1.59280 9.06594 9.03313 0.021331 0.009067 -0.019293 4.05998 19.55751 13.16395 0.011473 -0.012208 -0.037056 7.65097 0.20939 13.16395 -0.011473 0.012208 -0.037056 7.82517 1.54876 16.49331 0.053716 -0.001435 -0.013065 3.88578 18.21813 16.49331 -0.053716 0.001435 -0.013065 3.58234 8.96034 20.78281 0.036102 0.008903 0.004383 8.12861 10.80656 20.78281 -0.036102 -0.008903 0.004383 9.01722 11.45388 8.30737 -0.039240 -0.013575 -0.000896 2.69373 8.31301 8.30737 0.039240 0.013575 -0.000896 7.42523 18.89277 9.17249 0.033455 -0.036635 -0.006274 4.28572 0.87412 9.17249 -0.033455 0.036635 -0.006274 3.67255 1.59787 20.27660 -0.023080 0.007650 -0.007336 8.03840 18.16902 20.27660 0.023080 -0.007650 -0.007336 6.43983 8.95167 17.08956 -0.017257 0.045959 0.003977 5.27113 10.81522 17.08956 0.017257 -0.045959 0.003977 4.64938 11.11054 12.71732 0.031458 0.002058 -0.017968 7.06157 8.65635 12.71732 -0.031458 -0.002058 -0.017968 8.56174 18.47046 8.20715 -0.024901 0.017365 0.044286 3.14922 1.29643 8.20715 0.024901 -0.017365 0.044286 2.18920 1.21019 20.75369 0.046001 0.005215 -0.023365 9.52176 18.55670 20.75369 -0.046001 -0.005215 -0.023365 7.70328 8.49084 16.29265 0.028786 0.034231 -0.016786 4.00768 11.27606 16.29265 -0.028786 -0.034231 -0.016786 3.87029 9.80715 13.05032 -0.013231 -0.044453 0.035307 7.84067 9.95974 13.05032 0.013231 0.044453 0.035307 4.86727 16.05476 8.51876 0.016179 -0.007334 -0.013123 6.84368 3.71214 8.51876 -0.016179 0.007334 -0.013123 7.26681 4.09285 20.47329 0.018445 -0.022933 -0.011597 4.44414 15.67405 20.47329 -0.018445 0.022933 -0.011597 3.94941 6.04949 16.59402 -0.008595 -0.012266 -0.013516 7.76154 13.71740 16.59402 0.008595 0.012266 -0.013516 7.89216 13.82597 12.57231 0.002972 0.014361 -0.025723 3.81879 5.94093 12.57231 -0.002972 -0.014361 -0.025723 5.14646 16.92071 9.81094 0.003552 0.036942 -0.001051 6.56449 2.84619 9.81094 -0.003552 -0.036942 -0.001051 7.10860 2.80620 19.61740 0.034357 -0.022376 0.009603 4.60235 16.96070 19.61740 -0.034357 0.022376 0.009603 4.29206 6.99752 17.82324 -0.008348 -0.008743 0.014671 7.41890 12.76937 17.82324 0.008348 0.008743 0.014671 8.25292 12.85436 11.39176 -0.008304 0.015797 -0.021056 3.45803 6.91254 11.39176 0.008304 -0.015797 -0.021056 8.21115 5.92794 6.47158 -0.017363 0.002171 -0.007281 3.49980 13.83896 6.47158 0.017363 -0.002171 -0.007281 9.28666 15.91668 14.55218 0.009798 0.026981 -0.002932 2.42429 3.85021 14.55218 -0.009798 -0.026981 -0.002932 9.49634 6.78826 6.83412 0.005090 0.022158 0.003998 2.21461 12.97863 6.83412 -0.005090 -0.022158 0.003998 10.67047 16.66689 14.74493 0.004934 0.002537 0.014514 1.04048 3.10001 14.74493 -0.004934 -0.002537 0.014514 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000004 0.208075 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0671821685 eV energy without entropy= -1372.0671821685 energy(sigma->0) = -1372.06718217 d Force = 0.8160888E-02[ 0.266E-02, 0.137E-01] d Energy = 0.8373377E-02-0.212E-03 d Force =-0.7497415E+02[-0.749E+02,-0.750E+02] d Ewald =-0.7497406E+02-0.910E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.2943104E-03 (-0.4408464E-01) number of electron 1119.9999895 magnetization augmentation part 70.0448107 magnetization free energy = -0.135018075827E+04 energy without entropy= -0.135018075827E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.9371654E-03 (-0.1010348E-02) number of electron 1119.9999895 magnetization augmentation part 70.0436672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0050 1.0050 free energy = -0.135018169544E+04 energy without entropy= -0.135018169544E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4573127E-04 (-0.2257808E-04) number of electron 1119.9999895 magnetization augmentation part 70.0436672 magnetization free energy = -0.135018164971E+04 energy without entropy= -0.135018164971E+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 -39.5044 2 -39.5044 3 -38.0591 4 -38.0591 5 -39.1778 6 -39.1778 7 -37.6540 8 -37.6540 9 -37.9770 10 -37.9770 11 -37.2376 12 -37.2376 13 -36.9844 14 -36.9844 15 -38.5293 16 -38.5293 17 -41.7740 18 -43.7966 19 -43.4267 20 -41.8845 21 -42.3284 22 -42.3284 23 -41.1430 24 -41.1430 25 -42.1814 26 -42.1814 27 -41.0972 28 -41.0972 29 -40.9229 30 -40.9229 31 -42.6176 32 -42.6176 33 -98.1812 34 -98.1812 35 -97.3214 36 -97.3214 37 -96.4824 38 -96.4824 39 -98.9152 40 -98.9152 41 -98.3086 42 -98.3086 43 -96.3213 44 -96.3213 45 -96.9103 46 -96.9103 47 -98.1294 48 -98.1294 49 -97.1459 50 -97.1459 51 -96.3760 52 -96.3760 53 -96.6152 54 -96.6152 55 -95.9362 56 -95.9362 57 -95.8813 58 -95.8813 59 -95.7091 60 -95.7091 61 -94.3990 62 -94.3990 63 -97.2873 64 -97.2873 65 -77.7962 66 -77.7962 67 -76.1750 68 -76.1750 69 -76.4479 70 -76.4479 71 -77.8889 72 -77.8889 73 -77.8721 74 -77.8721 75 -76.7981 76 -76.7981 77 -76.3809 78 -76.3809 79 -78.3354 80 -78.3354 81 -77.6527 82 -77.6527 83 -76.8244 84 -76.8244 85 -76.1172 86 -76.1172 87 -78.4338 88 -78.4338 89 -77.6421 90 -77.6421 91 -76.9878 92 -76.9878 93 -75.6793 94 -75.6793 95 -78.6894 96 -78.6894 97 -78.1601 98 -78.1601 99 -75.6779 100 -75.6779 101 -76.6599 102 -76.6599 103 -77.6475 104 -77.6475 105 -77.9177 106 -77.9177 107 -76.1919 108 -76.1919 109 -76.5051 110 -76.5051 111 -77.8390 112 -77.8390 113 -77.7855 114 -77.7855 115 -76.9076 116 -76.9076 117 -76.2027 118 -76.2027 119 -78.4862 120 -78.4862 121 -77.6947 122 -77.6947 123 -75.7410 124 -75.7410 125 -76.2880 126 -76.2880 127 -77.4662 128 -77.4662 129 -79.6534 130 -79.6534 131 -78.3216 132 -78.3216 133 -79.3184 134 -79.3184 135 -77.6862 136 -77.6862 137 -78.8129 138 -78.8129 139 -77.0705 140 -77.0705 141 -77.5935 142 -77.5935 143 -77.8873 144 -77.8873 145 -77.3087 146 -77.3087 147 -77.6776 148 -77.6776 149 -76.1290 150 -76.1290 151 -78.9614 152 -78.9614 153 -78.4505 154 -78.4505 155 -76.8451 156 -76.8451 157 -77.7747 158 -77.7747 159 -77.8603 160 -77.8603 161 -78.5346 162 -78.5346 163 -77.3788 164 -77.3788 165 -77.2001 166 -77.2001 167 -78.0503 168 -78.0503 169 -78.8925 170 -78.8925 171 -77.6495 172 -77.6495 173 -42.7055 174 -42.7055 175 -41.6925 176 -41.6925 177 -43.2919 178 -43.2919 179 -41.5608 180 -41.5608 181 -42.2028 182 -42.2028 183 -40.6443 184 -40.6443 185 -42.8617 186 -42.8617 187 -41.0717 188 -41.0717 189 -42.3855 190 -42.3855 191 -39.5002 192 -39.5002 193 -40.7684 194 -40.7684 195 -40.9281 196 -40.9281 197 -42.0685 198 -42.0685 199 -41.1877 200 -41.1877 201 -41.3471 202 -41.3471 203 -41.2288 204 -41.2288 205 -40.7671 206 -40.7671 207 -40.9072 208 -40.9072 209 -39.4038 210 -39.4038 211 -42.5325 212 -42.5325 213 -40.6380 214 -40.6380 215 -41.2083 216 -41.2083 217 -39.5541 218 -39.5541 219 -42.3513 220 -42.3513 221 -42.1509 222 -42.1509 223 -40.9069 224 -40.9069 225 -41.1154 226 -41.1154 227 -41.4665 228 -41.4665 229 -41.8560 230 -41.8560 231 -39.7314 232 -39.7314 233 -41.4521 234 -41.4521 235 -41.0987 236 -41.0987 237 -42.1182 238 -42.1182 239 -41.4831 240 -41.4831 241 -40.9211 242 -40.9211 243 -41.3303 244 -41.3303 245 -41.8891 246 -41.8891 247 -40.1797 248 -40.1797 249 -40.3429 250 -40.3429 251 -41.4255 252 -41.4255 253 -42.4044 254 -42.4044 255 -41.2360 256 -41.2360 257 -42.4016 258 -42.4016 259 -40.9486 260 -40.9486 E-fermi : -1.6265 XC(G=0): -5.0636 alpha+bet : -4.2727 Fermi energy: -1.6265150788 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2231 2.00000 2 -32.2231 2.00000 3 -31.9151 2.00000 4 -31.9151 2.00000 5 -31.2589 2.00000 6 -31.2589 2.00000 7 -30.7751 2.00000 8 -30.7751 2.00000 9 -30.7118 2.00000 10 -30.7118 2.00000 11 -30.3885 2.00000 12 -30.3885 2.00000 13 -29.9608 2.00000 14 -29.9608 2.00000 15 -29.7163 2.00000 16 -29.7163 2.00000 17 -27.3842 2.00000 18 -27.3401 2.00000 19 -26.7263 2.00000 20 -26.6812 2.00000 21 -26.6165 2.00000 22 -26.5661 2.00000 23 -26.5559 2.00000 24 -26.4942 2.00000 25 -25.7633 2.00000 26 -25.6941 2.00000 27 -25.3246 2.00000 28 -25.2526 2.00000 29 -24.8742 2.00000 30 -24.8136 2.00000 31 -24.6960 2.00000 32 -24.6481 2.00000 33 -24.2152 2.00000 34 -24.1922 2.00000 35 -24.0149 2.00000 36 -23.9834 2.00000 37 -23.7047 2.00000 38 -23.5784 2.00000 39 -23.4602 2.00000 40 -23.4581 2.00000 41 -23.3957 2.00000 42 -23.3834 2.00000 43 -23.2563 2.00000 44 -23.2290 2.00000 45 -23.2249 2.00000 46 -23.1813 2.00000 47 -23.1787 2.00000 48 -23.1339 2.00000 49 -23.1164 2.00000 50 -23.0604 2.00000 51 -23.0546 2.00000 52 -23.0545 2.00000 53 -23.0019 2.00000 54 -22.9842 2.00000 55 -22.7666 2.00000 56 -22.7632 2.00000 57 -22.5995 2.00000 58 -22.5816 2.00000 59 -22.5808 2.00000 60 -22.5570 2.00000 61 -22.5521 2.00000 62 -22.5352 2.00000 63 -22.5170 2.00000 64 -22.5103 2.00000 65 -22.4943 2.00000 66 -22.4436 2.00000 67 -22.4325 2.00000 68 -22.4199 2.00000 69 -22.4030 2.00000 70 -22.4007 2.00000 71 -22.3993 2.00000 72 -22.3827 2.00000 73 -22.3750 2.00000 74 -22.3578 2.00000 75 -22.3567 2.00000 76 -22.3485 2.00000 77 -22.3118 2.00000 78 -22.3064 2.00000 79 -22.3054 2.00000 80 -22.3004 2.00000 81 -22.2772 2.00000 82 -22.2682 2.00000 83 -22.2436 2.00000 84 -22.2425 2.00000 85 -22.2377 2.00000 86 -22.2047 2.00000 87 -22.0899 2.00000 88 -22.0681 2.00000 89 -22.0574 2.00000 90 -22.0565 2.00000 91 -21.8717 2.00000 92 -21.8713 2.00000 93 -21.8403 2.00000 94 -21.7998 2.00000 95 -21.6364 2.00000 96 -21.6317 2.00000 97 -21.6213 2.00000 98 -21.5611 2.00000 99 -21.5257 2.00000 100 -21.4975 2.00000 101 -21.4822 2.00000 102 -21.4755 2.00000 103 -21.4363 2.00000 104 -21.4047 2.00000 105 -21.1645 2.00000 106 -21.1642 2.00000 107 -21.0969 2.00000 108 -21.0775 2.00000 109 -21.0204 2.00000 110 -20.9708 2.00000 111 -20.9436 2.00000 112 -20.8970 2.00000 113 -20.7079 2.00000 114 -20.6642 2.00000 115 -20.6095 2.00000 116 -20.5983 2.00000 117 -20.5676 2.00000 118 -20.5580 2.00000 119 -20.5372 2.00000 120 -20.5352 2.00000 121 -20.4847 2.00000 122 -20.4315 2.00000 123 -20.4298 2.00000 124 -20.4139 2.00000 125 -16.9302 2.00000 126 -16.9297 2.00000 127 -16.7536 2.00000 128 -16.7530 2.00000 129 -16.3197 2.00000 130 -16.3190 2.00000 131 -16.0011 2.00000 132 -16.0011 2.00000 133 -15.7769 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-0.006259 -0.028528 0.022247 6.49354 3.75518 9.43800 0.006259 0.028528 0.022247 6.67302 3.68948 19.82075 -0.060157 0.048813 0.003821 5.03794 16.07742 19.82075 0.060157 -0.048813 0.003821 4.18748 6.04539 17.54597 -0.003606 0.003067 -0.017450 7.52347 13.72151 17.54597 0.003606 -0.003067 -0.017450 7.83906 13.73543 11.57894 0.002593 -0.014480 0.021944 3.87190 6.03147 11.57894 -0.002593 0.014480 0.021944 8.51199 6.83354 6.73883 -0.006503 -0.032615 0.026432 3.19896 12.93336 6.73883 0.006503 0.032615 0.026432 9.78968 16.72747 14.28570 0.000511 -0.011366 0.007924 1.92127 3.03943 14.28570 -0.000511 0.011366 0.007924 3.98538 18.07899 6.24681 0.009702 0.002568 -0.013630 7.72557 1.68791 6.24681 -0.009702 -0.002568 -0.013630 3.13977 8.13371 14.51876 0.007093 -0.007988 -0.045363 8.57118 11.63319 14.51876 -0.007093 0.007988 -0.045363 4.61283 19.50925 6.45984 0.000558 -0.000856 -0.027099 7.09813 0.25764 6.45984 -0.000558 0.000856 -0.027099 3.54804 9.42991 15.28247 -0.001518 0.005260 -0.015281 8.16292 10.33699 15.28247 0.001518 -0.005260 -0.015281 7.95821 8.35289 6.39478 -0.008349 0.009004 -0.005649 3.75274 11.41400 6.39478 0.008349 -0.009004 -0.005649 9.19375 18.24064 14.44948 0.015419 0.035872 0.052960 2.51720 1.52626 14.44948 -0.015419 -0.035872 0.052960 8.35113 9.75914 6.96420 -0.031521 -0.016428 -0.020277 3.35983 10.00776 6.96420 0.031521 0.016428 -0.020277 9.42881 19.51673 15.36617 -0.013523 0.002613 -0.012900 2.28214 0.25017 15.36617 0.013523 -0.002613 -0.012900 8.72593 14.66349 8.88031 0.031073 -0.031325 -0.016418 2.98502 5.10341 8.88031 -0.031073 0.031325 -0.016418 3.31524 4.94846 20.27341 0.020792 -0.018238 -0.029157 8.39571 14.81844 20.27341 -0.020792 0.018238 -0.029157 7.73263 4.76316 16.89098 0.022230 -0.006865 -0.006927 3.97832 15.00374 16.89098 -0.022230 0.006865 -0.006927 4.33329 14.80210 11.98565 -0.067973 0.090285 0.053301 7.37766 4.96480 11.98565 0.067973 -0.090285 0.053301 8.03514 16.02836 8.51144 -0.004837 0.012950 -0.010122 3.67582 3.73854 8.51144 0.004837 -0.012950 -0.010122 4.47891 3.95425 20.72871 0.034529 -0.026244 0.052990 7.23204 15.81265 20.72871 -0.034529 0.026244 0.052990 6.85284 6.02777 16.51920 0.009290 0.005855 -0.008351 4.85811 13.73913 16.51920 -0.009290 -0.005855 -0.008351 5.12377 13.53967 12.52594 -0.007765 -0.051312 0.079432 6.58718 6.22723 12.52594 0.007765 0.051312 0.079432 3.43575 18.24586 12.48834 -0.022389 0.011170 -0.019343 8.27520 1.52104 12.48834 0.022389 -0.011170 -0.019343 9.03679 0.87784 17.14259 0.002411 -0.021540 0.008894 2.67416 18.88906 17.14259 -0.002411 0.021540 0.008894 2.31145 8.19220 20.34529 -0.014910 -0.005367 -0.020200 9.39951 11.57469 20.34529 0.014910 0.005367 -0.020200 10.11864 10.70205 9.03281 -0.020576 -0.009733 -0.017951 1.59231 9.06485 9.03281 0.020576 0.009733 -0.017951 4.06079 19.55753 13.16381 0.008892 -0.012518 -0.039367 7.65016 0.20937 13.16381 -0.008892 0.012518 -0.039367 7.83246 1.55127 16.49292 0.050824 -0.004550 -0.012120 3.87850 18.21563 16.49292 -0.050824 0.004550 -0.012120 3.58224 8.95961 20.78260 0.039014 0.005673 0.006836 8.12871 10.80729 20.78260 -0.039014 -0.005673 0.006836 9.01694 11.45439 8.30754 -0.038996 -0.010110 -0.002114 2.69402 8.31250 8.30754 0.038996 0.010110 -0.002114 7.42462 18.89249 9.17390 0.039163 -0.036145 -0.009358 4.28633 0.87440 9.17390 -0.039163 0.036145 -0.009358 3.67249 1.59858 20.27613 -0.015202 0.017822 -0.007754 8.03847 18.16832 20.27613 0.015202 -0.017822 -0.007754 6.44028 8.95173 17.08941 -0.023718 0.046741 0.006545 5.27067 10.81517 17.08941 0.023718 -0.046741 0.006545 4.64852 11.11151 12.71686 0.029840 -0.001344 -0.014652 7.06243 8.65539 12.71686 -0.029840 0.001344 -0.014652 8.56027 18.46996 8.20723 -0.023645 0.012126 0.039847 3.15068 1.29694 8.20723 0.023645 -0.012126 0.039847 2.18878 1.21059 20.75279 0.058187 0.000979 -0.028002 9.52217 18.55631 20.75279 -0.058187 -0.000979 -0.028002 7.70259 8.49128 16.29127 0.029965 0.037913 -0.015013 4.00836 11.27562 16.29127 -0.029965 -0.037913 -0.015013 3.87093 9.80681 13.04993 -0.015751 -0.044180 0.043248 7.84002 9.96009 13.04993 0.015751 0.044180 0.043248 4.86725 16.05471 8.51868 0.015538 -0.007442 -0.014781 6.84370 3.71219 8.51868 -0.015538 0.007442 -0.014781 7.26837 4.09282 20.47248 0.012028 -0.028545 -0.019191 4.44258 15.67407 20.47248 -0.012028 0.028545 -0.019191 3.94985 6.04919 16.59356 -0.007180 -0.012397 -0.007392 7.76110 13.71771 16.59356 0.007180 0.012397 -0.007392 7.89188 13.82608 12.57225 0.002953 0.015881 -0.022993 3.81907 5.94081 12.57225 -0.002953 -0.015881 -0.022993 5.14787 16.92123 9.81048 0.003603 0.024180 -0.005591 6.56308 2.84566 9.81048 -0.003603 -0.024180 -0.005591 7.10778 2.80600 19.61742 0.038686 -0.028282 0.008133 4.60317 16.96090 19.61742 -0.038686 0.028282 0.008133 4.29120 6.99702 17.82308 -0.007489 -0.003217 0.016830 7.41975 12.76988 17.82308 0.007489 0.003217 0.016830 8.25320 12.85472 11.39209 -0.008964 0.014439 -0.023335 3.45775 6.91218 11.39209 0.008964 -0.014439 -0.023335 8.21124 5.92810 6.47180 -0.018916 0.000057 -0.007680 3.49971 13.83880 6.47180 0.018916 -0.000057 -0.007680 9.28635 15.91704 14.55208 0.009467 0.025687 -0.001153 2.42460 3.84986 14.55208 -0.009467 -0.025687 -0.001153 9.49616 6.78828 6.83470 0.007022 0.022422 0.004085 2.21479 12.97862 6.83470 -0.007022 -0.022422 0.004085 10.67065 16.66650 14.74544 0.002313 0.002953 0.013556 1.04030 3.10040 14.74544 -0.002313 -0.002953 0.013556 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000004 0.165649 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0673572816 eV energy without entropy= -1372.0673572816 energy(sigma->0) = -1372.06735728 d Force = 0.1648695E-03[-0.312E-03, 0.642E-03] d Energy = 0.1751130E-03-0.102E-04 d Force =-0.1809414E+02[-0.181E+02,-0.181E+02] d Ewald =-0.1809413E+02-0.403E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5120132E-02 (-0.1130371E+00) number of electron 1119.9999895 magnetization augmentation part 70.0436999 magnetization free energy = -0.135018681557E+04 energy without entropy= -0.135018681557E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2226121E-02 (-0.2485154E-02) number of electron 1119.9999895 magnetization augmentation part 70.0430857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0629 1.0629 free energy = -0.135018904169E+04 energy without entropy= -0.135018904169E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1024114E-03 (-0.6570246E-04) number of electron 1119.9999895 magnetization augmentation part 70.0431246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 1.0533 1.8877 free energy = -0.135018893928E+04 energy without entropy= -0.135018893928E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2661356E-05 (-0.3560109E-04) number of electron 1119.9999895 magnetization augmentation part 70.0431246 magnetization free energy = -0.135018893662E+04 energy without entropy= -0.135018893662E+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 -38.0594 4 -38.0594 5 -39.1829 6 -39.1829 7 -37.6555 8 -37.6555 9 -37.9790 10 -37.9790 11 -37.2355 12 -37.2355 13 -36.9815 14 -36.9815 15 -38.5301 16 -38.5301 17 -41.7736 18 -43.7987 19 -43.4328 20 -41.8848 21 -42.3295 22 -42.3295 23 -41.1400 24 -41.1400 25 -42.1807 26 -42.1807 27 -41.0926 28 -41.0926 29 -40.9270 30 -40.9270 31 -42.6201 32 -42.6201 33 -98.1843 34 -98.1843 35 -97.3184 36 -97.3184 37 -96.4758 38 -96.4758 39 -98.9171 40 -98.9171 41 -98.3108 42 -98.3108 43 -96.3237 44 -96.3237 45 -96.9118 46 -96.9118 47 -98.1311 48 -98.1311 49 -97.1479 50 -97.1479 51 -96.3771 52 -96.3771 53 -96.6183 54 -96.6183 55 -95.9383 56 -95.9383 57 -95.8854 58 -95.8854 59 -95.7136 60 -95.7136 61 -94.3958 62 -94.3958 63 -97.2909 64 -97.2909 65 -77.7965 66 -77.7965 67 -76.1720 68 -76.1720 69 -76.4570 70 -76.4570 71 -77.8904 72 -77.8904 73 -77.8712 74 -77.8712 75 -76.7894 76 -76.7894 77 -76.3756 78 -76.3756 79 -78.3429 80 -78.3429 81 -77.6526 82 -77.6526 83 -76.8207 84 -76.8207 85 -76.1147 86 -76.1147 87 -78.4294 88 -78.4294 89 -77.6468 90 -77.6468 91 -76.9870 92 -76.9870 93 -75.6792 94 -75.6792 95 -78.6882 96 -78.6882 97 -78.1671 98 -78.1671 99 -75.6806 100 -75.6806 101 -76.6638 102 -76.6638 103 -77.6524 104 -77.6524 105 -77.9150 106 -77.9150 107 -76.1894 108 -76.1894 109 -76.5134 110 -76.5134 111 -77.8402 112 -77.8402 113 -77.7908 114 -77.7908 115 -76.9067 116 -76.9067 117 -76.1946 118 -76.1946 119 -78.4906 120 -78.4906 121 -77.6970 122 -77.6970 123 -75.7411 124 -75.7411 125 -76.2744 126 -76.2744 127 -77.4656 128 -77.4656 129 -79.6587 130 -79.6587 131 -78.3259 132 -78.3259 133 -79.3210 134 -79.3210 135 -77.6862 136 -77.6862 137 -78.8149 138 -78.8149 139 -77.0665 140 -77.0665 141 -77.5920 142 -77.5920 143 -77.8833 144 -77.8833 145 -77.3087 146 -77.3087 147 -77.6669 148 -77.6669 149 -76.1248 150 -76.1248 151 -78.9663 152 -78.9663 153 -78.4523 154 -78.4523 155 -76.8406 156 -76.8406 157 -77.7776 158 -77.7776 159 -77.8587 160 -77.8587 161 -78.5340 162 -78.5340 163 -77.3763 164 -77.3763 165 -77.1997 166 -77.1997 167 -78.0517 168 -78.0517 169 -78.8943 170 -78.8943 171 -77.6524 172 -77.6524 173 -42.7090 174 -42.7090 175 -41.6931 176 -41.6931 177 -43.2951 178 -43.2951 179 -41.5726 180 -41.5726 181 -42.2053 182 -42.2053 183 -40.6471 184 -40.6471 185 -42.8662 186 -42.8662 187 -41.0652 188 -41.0652 189 -42.3788 190 -42.3788 191 -39.4988 192 -39.4988 193 -40.7636 194 -40.7636 195 -40.9102 196 -40.9102 197 -42.0698 198 -42.0698 199 -41.1775 200 -41.1775 201 -41.3461 202 -41.3461 203 -41.2210 204 -41.2210 205 -40.7711 206 -40.7711 207 -40.8930 208 -40.8930 209 -39.3990 210 -39.3990 211 -42.5394 212 -42.5394 213 -40.6426 214 -40.6426 215 -41.1962 216 -41.1962 217 -39.5465 218 -39.5465 219 -42.3561 220 -42.3561 221 -42.1524 222 -42.1524 223 -40.8994 224 -40.8994 225 -41.1244 226 -41.1244 227 -41.4688 228 -41.4688 229 -41.8650 230 -41.8650 231 -39.7294 232 -39.7294 233 -41.4596 234 -41.4596 235 -41.0899 236 -41.0899 237 -42.1160 238 -42.1160 239 -41.4765 240 -41.4765 241 -40.9200 242 -40.9200 243 -41.3373 244 -41.3373 245 -41.8784 246 -41.8784 247 -40.1721 248 -40.1721 249 -40.3471 250 -40.3471 251 -41.4306 252 -41.4306 253 -42.4102 254 -42.4102 255 -41.2441 256 -41.2441 257 -42.4042 258 -42.4042 259 -40.9493 260 -40.9493 E-fermi : -1.6278 XC(G=0): -5.0633 alpha+bet : -4.2727 Fermi energy: -1.6277742939 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2255 2.00000 2 -32.2255 2.00000 3 -31.9201 2.00000 4 -31.9201 2.00000 5 -31.2597 2.00000 6 -31.2597 2.00000 7 -30.7754 2.00000 8 -30.7754 2.00000 9 -30.7138 2.00000 10 -30.7138 2.00000 11 -30.3900 2.00000 12 -30.3900 2.00000 13 -29.9587 2.00000 14 -29.9587 2.00000 15 -29.7135 2.00000 16 -29.7135 2.00000 17 -27.3841 2.00000 18 -27.3401 2.00000 19 -26.7276 2.00000 20 -26.6825 2.00000 21 -26.6172 2.00000 22 -26.5671 2.00000 23 -26.5568 2.00000 24 -26.4953 2.00000 25 -25.7582 2.00000 26 -25.6892 2.00000 27 -25.3268 2.00000 28 -25.2542 2.00000 29 -24.8717 2.00000 30 -24.8111 2.00000 31 -24.6916 2.00000 32 -24.6434 2.00000 33 -24.2191 2.00000 34 -24.1961 2.00000 35 -24.0187 2.00000 36 -23.9871 2.00000 37 -23.7101 2.00000 38 -23.5838 2.00000 39 -23.4587 2.00000 40 -23.4566 2.00000 41 -23.3989 2.00000 42 -23.3869 2.00000 43 -23.2609 2.00000 44 -23.2339 2.00000 45 -23.2283 2.00000 46 -23.1831 2.00000 47 -23.1771 2.00000 48 -23.1294 2.00000 49 -23.1154 2.00000 50 -23.0645 2.00000 51 -23.0516 2.00000 52 -23.0493 2.00000 53 -23.0062 2.00000 54 -22.9886 2.00000 55 -22.7706 2.00000 56 -22.7672 2.00000 57 -22.5980 2.00000 58 -22.5819 2.00000 59 -22.5796 2.00000 60 -22.5571 2.00000 61 -22.5504 2.00000 62 -22.5351 2.00000 63 -22.5087 2.00000 64 -22.5040 2.00000 65 -22.4939 2.00000 66 -22.4409 2.00000 67 -22.4337 2.00000 68 -22.4203 2.00000 69 -22.4090 2.00000 70 -22.4048 2.00000 71 -22.4027 2.00000 72 -22.3833 2.00000 73 -22.3724 2.00000 74 -22.3633 2.00000 75 -22.3558 2.00000 76 -22.3514 2.00000 77 -22.3148 2.00000 78 -22.3100 2.00000 79 -22.3019 2.00000 80 -22.2929 2.00000 81 -22.2761 2.00000 82 -22.2689 2.00000 83 -22.2407 2.00000 84 -22.2396 2.00000 85 -22.2382 2.00000 86 -22.2043 2.00000 87 -22.0923 2.00000 88 -22.0693 2.00000 89 -22.0521 2.00000 90 -22.0511 2.00000 91 -21.8718 2.00000 92 -21.8714 2.00000 93 -21.8420 2.00000 94 -21.8016 2.00000 95 -21.6311 2.00000 96 -21.6267 2.00000 97 -21.6160 2.00000 98 -21.5559 2.00000 99 -21.5165 2.00000 100 -21.4924 2.00000 101 -21.4794 2.00000 102 -21.4726 2.00000 103 -21.4328 2.00000 104 -21.4052 2.00000 105 -21.1776 2.00000 106 -21.1685 2.00000 107 -21.1072 2.00000 108 -21.0828 2.00000 109 -21.0111 2.00000 110 -20.9576 2.00000 111 -20.9398 2.00000 112 -20.8921 2.00000 113 -20.7023 2.00000 114 -20.6573 2.00000 115 -20.6063 2.00000 116 -20.5935 2.00000 117 -20.5651 2.00000 118 -20.5565 2.00000 119 -20.5367 2.00000 120 -20.5341 2.00000 121 -20.4794 2.00000 122 -20.4276 2.00000 123 -20.4253 2.00000 124 -20.4129 2.00000 125 -16.9338 2.00000 126 -16.9333 2.00000 127 -16.7557 2.00000 128 -16.7551 2.00000 129 -16.3226 2.00000 130 -16.3218 2.00000 131 -16.0024 2.00000 132 -16.0024 2.00000 133 -15.7794 2.00000 134 -15.7791 2.00000 135 -15.6844 2.00000 136 -15.6840 2.00000 137 -15.6326 2.00000 138 -15.6320 2.00000 139 -15.6083 2.00000 140 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17.54564 0.002098 -0.003513 -0.020069 7.83894 13.73562 11.57913 -0.003313 -0.007780 0.000786 3.87201 6.03127 11.57913 0.003313 0.007780 0.000786 8.51173 6.83323 6.74011 -0.002885 -0.021014 0.024252 3.19922 12.93367 6.74011 0.002885 0.021014 0.024252 9.78989 16.72766 14.28651 0.015502 0.003307 0.007137 1.92106 3.03923 14.28651 -0.015502 -0.003307 0.007137 3.98618 18.07950 6.24659 0.006289 0.007875 -0.013884 7.72478 1.68740 6.24659 -0.006289 -0.007875 -0.013884 3.13799 8.13318 14.51656 0.008962 0.000775 -0.043812 8.57296 11.63371 14.51656 -0.008962 -0.000775 -0.043812 4.61341 19.51036 6.45704 -0.007655 -0.002392 -0.028662 7.09754 0.25654 6.45704 0.007655 0.002392 -0.028662 3.54623 9.42836 15.28220 0.008638 0.008890 -0.001179 8.16472 10.33854 15.28220 -0.008638 -0.008890 -0.001179 7.95895 8.35347 6.39646 -0.009929 0.007818 -0.006514 3.75200 11.41343 6.39646 0.009929 -0.007818 -0.006514 9.19571 18.24250 14.45073 0.011452 0.033824 0.051637 2.51524 1.52440 14.45073 -0.011452 -0.033824 0.051637 8.35180 9.75923 6.96585 -0.020189 -0.005843 -0.007869 3.35915 10.00767 6.96585 0.020189 0.005843 -0.007869 9.43050 19.51872 15.36686 -0.019961 0.003683 -0.018743 2.28045 0.24818 15.36686 0.019961 -0.003683 -0.018743 8.72664 14.66368 8.87953 0.012379 -0.013412 -0.004512 2.98431 5.10322 8.87953 -0.012379 0.013412 -0.004512 3.31569 4.94760 20.27277 0.021257 -0.017994 -0.028624 8.39526 14.81930 20.27277 -0.021257 0.017994 -0.028624 7.73242 4.76330 16.89098 0.009734 0.005435 0.000510 3.97854 15.00360 16.89098 -0.009734 -0.005435 0.000510 4.33235 14.80221 11.98595 -0.037540 0.058692 0.037863 7.37860 4.96469 11.98595 0.037540 -0.058692 0.037863 8.03491 16.02859 8.51139 -0.005404 0.010009 -0.004706 3.67604 3.73831 8.51139 0.005404 -0.010009 -0.004706 4.48063 3.95463 20.72840 0.023512 -0.019170 0.034531 7.23033 15.81227 20.72840 -0.023512 0.019170 0.034531 6.85356 6.02869 16.51891 0.008288 0.006223 -0.007850 4.85739 13.73820 16.51891 -0.008288 -0.006223 -0.007850 5.12431 13.53928 12.52574 -0.011406 -0.040271 0.060937 6.58664 6.22762 12.52574 0.011406 0.040271 0.060937 3.43606 18.24671 12.48770 -0.023446 0.006141 -0.016722 8.27489 1.52018 12.48770 0.023446 -0.006141 -0.016722 9.04005 0.87417 17.14761 0.004842 -0.014552 0.009787 2.67090 18.89273 17.14761 -0.004842 0.014552 0.009787 2.31072 8.19064 20.34410 -0.008823 -0.010229 -0.013170 9.40024 11.57626 20.34410 0.008823 0.010229 -0.013170 10.11916 10.70356 9.03216 -0.007556 -0.006759 -0.010439 1.59179 9.06334 9.03216 0.007556 0.006759 -0.010439 4.06207 19.55742 13.16321 0.015085 -0.006631 -0.020017 7.64888 0.20948 13.16321 -0.015085 0.006631 -0.020017 7.84372 1.55491 16.49223 0.043404 0.012158 -0.014526 3.86723 18.21198 16.49223 -0.043404 -0.012158 -0.014526 3.58249 8.95858 20.78237 0.029186 -0.002064 0.005186 8.12846 10.80831 20.78237 -0.029186 0.002064 0.005186 9.01612 11.45504 8.30778 -0.036818 -0.009284 -0.001973 2.69483 8.31186 8.30778 0.036818 0.009284 -0.001973 7.42412 18.89172 9.17590 0.026470 -0.039151 -0.003635 4.28683 0.87518 9.17590 -0.026470 0.039151 -0.003635 3.67224 1.59980 20.27536 -0.015475 0.015168 -0.008931 8.03871 18.16710 20.27536 0.015475 -0.015168 -0.008931 6.44071 8.95228 17.08926 -0.044559 0.034432 0.013094 5.27024 10.81462 17.08926 0.044559 -0.034432 0.013094 4.64755 11.11292 12.71604 0.032346 0.007870 -0.002787 7.06341 8.65397 12.71604 -0.032346 -0.007870 -0.002787 8.55787 18.46934 8.20775 -0.015600 -0.005547 0.021820 3.15308 1.29755 8.20775 0.015600 0.005547 0.021820 2.18875 1.21119 20.75119 0.053221 0.001887 -0.023246 9.52220 18.55571 20.75119 -0.053221 -0.001887 -0.023246 7.70189 8.49232 16.28908 0.035121 0.017767 -0.022618 4.00906 11.27458 16.28908 -0.035121 -0.017767 -0.022618 3.87172 9.80586 13.04979 0.000605 -0.020306 0.022578 7.83923 9.96104 13.04979 -0.000605 0.020306 0.022578 4.86737 16.05455 8.51843 0.018857 -0.008865 -0.007145 6.84358 3.71234 8.51843 -0.018857 0.008865 -0.007145 7.27080 4.09250 20.47109 0.001059 -0.030657 -0.029822 4.44015 15.67440 20.47109 -0.001059 0.030657 -0.029822 3.95042 6.04861 16.59281 -0.006797 -0.011112 -0.002224 7.76053 13.71828 16.59281 0.006797 0.011112 -0.002224 7.89148 13.82641 12.57194 0.004271 0.017041 -0.003455 3.81947 5.94049 12.57194 -0.004271 -0.017041 -0.003455 5.14999 16.92225 9.80976 0.007035 -0.008976 -0.017040 6.56096 2.84465 9.80976 -0.007035 0.008976 -0.017040 7.10696 2.80542 19.61753 0.026144 -0.008846 0.009031 4.60399 16.96148 19.61753 -0.026144 0.008846 0.009031 4.28986 6.99623 17.82301 -0.005703 0.005828 0.018556 7.42109 12.77066 17.82301 0.005703 -0.005828 0.018556 8.25352 12.85540 11.39233 -0.004680 0.005066 -0.025053 3.45744 6.91150 11.39233 0.004680 -0.005066 -0.025053 8.21118 5.92835 6.47204 -0.020402 -0.010249 -0.009654 3.49977 13.83855 6.47204 0.020402 0.010249 -0.009654 9.28598 15.91782 14.55192 0.002784 0.013118 0.005324 2.42497 3.84908 14.55192 -0.002784 -0.013118 0.005324 9.49596 6.78853 6.83561 0.005876 0.019710 0.003732 2.21499 12.97837 6.83561 -0.005876 -0.019710 0.003732 10.67093 16.66595 14.74631 -0.004043 0.003057 0.011148 1.04002 3.10095 14.74631 0.004043 -0.003057 0.011148 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000004 0.121330 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0740442540 eV energy without entropy= -1372.0740442540 energy(sigma->0) = -1372.07404425 d Force = 0.6367098E-02[ 0.485E-02, 0.789E-02] d Energy = 0.6686972E-02-0.320E-03 d Force =-0.2338033E+02[-0.234E+02,-0.234E+02] d Ewald =-0.2338034E+02 0.716E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006687 1 .order -0.006367 -0.007888 -0.004847 (g-gl).g = 0.328E-01 g.g = 0.401E-01 gl.gl = 0.536E-01 g(Force) = 0.401E-01 g(Stress)= 0.000E+00 ortho =-0.361E-02 gamma = 0.61247 trial = 0.20793 opt step = 0.53930 (harmonic = 0.53930) maximal distance =0.02920856 next E = -1372.077586 (d E = -0.01023) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4503684E-03 (-0.2896347E+00) number of electron 1119.9999894 magnetization augmentation part 70.0413708 magnetization free energy = -0.135018938965E+04 energy without entropy= -0.135018938965E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5886786E-02 (-0.6509947E-02) number of electron 1119.9999894 magnetization augmentation part 70.0408094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0628 1.0628 free energy = -0.135019527644E+04 energy without entropy= -0.135019527644E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3214167E-03 (-0.1644337E-03) number of electron 1119.9999894 magnetization augmentation part 70.0409103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 1.0439 1.8992 free energy = -0.135019495502E+04 energy without entropy= -0.135019495502E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2958169E-04 (-0.9783579E-04) number of electron 1119.9999894 magnetization augmentation part 70.0409103 magnetization free energy = -0.135019492544E+04 energy without entropy= -0.135019492544E+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 -38.0607 4 -38.0607 5 -39.1869 6 -39.1869 7 -37.6570 8 -37.6570 9 -37.9813 10 -37.9813 11 -37.2326 12 -37.2326 13 -36.9781 14 -36.9781 15 -38.5281 16 -38.5281 17 -41.7758 18 -43.7970 19 -43.4360 20 -41.8863 21 -42.3296 22 -42.3296 23 -41.1370 24 -41.1370 25 -42.1783 26 -42.1783 27 -41.0871 28 -41.0871 29 -40.9376 30 -40.9376 31 -42.6209 32 -42.6209 33 -98.1877 34 -98.1877 35 -97.3166 36 -97.3166 37 -96.4730 38 -96.4730 39 -98.9173 40 -98.9173 41 -98.3114 42 -98.3114 43 -96.3264 44 -96.3264 45 -96.9164 46 -96.9164 47 -98.1323 48 -98.1323 49 -97.1478 50 -97.1478 51 -96.3787 52 -96.3787 53 -96.6202 54 -96.6202 55 -95.9414 56 -95.9414 57 -95.8910 58 -95.8910 59 -95.7217 60 -95.7217 61 -94.3931 62 -94.3931 63 -97.2933 64 -97.2933 65 -77.7942 66 -77.7942 67 -76.1720 68 -76.1720 69 -76.4739 70 -76.4739 71 -77.8884 72 -77.8884 73 -77.8667 74 -77.8667 75 -76.7779 76 -76.7779 77 -76.3733 78 -76.3733 79 -78.3524 80 -78.3524 81 -77.6532 82 -77.6532 83 -76.8174 84 -76.8174 85 -76.1155 86 -76.1155 87 -78.4208 88 -78.4208 89 -77.6541 90 -77.6541 91 -76.9889 92 -76.9889 93 -75.6834 94 -75.6834 95 -78.6815 96 -78.6815 97 -78.1744 98 -78.1744 99 -75.6849 100 -75.6849 101 -76.6718 102 -76.6718 103 -77.6599 104 -77.6599 105 -77.9093 106 -77.9093 107 -76.1888 108 -76.1888 109 -76.5297 110 -76.5297 111 -77.8406 112 -77.8406 113 -77.7982 114 -77.7982 115 -76.9080 116 -76.9080 117 -76.1870 118 -76.1870 119 -78.4951 120 -78.4951 121 -77.6974 122 -77.6974 123 -75.7384 124 -75.7384 125 -76.2542 126 -76.2542 127 -77.4639 128 -77.4639 129 -79.6629 130 -79.6629 131 -78.3348 132 -78.3348 133 -79.3197 134 -79.3197 135 -77.6874 136 -77.6874 137 -78.8153 138 -78.8153 139 -77.0643 140 -77.0643 141 -77.5903 142 -77.5903 143 -77.8764 144 -77.8764 145 -77.3100 146 -77.3100 147 -77.6480 148 -77.6480 149 -76.1207 150 -76.1207 151 -78.9696 152 -78.9696 153 -78.4503 154 -78.4503 155 -76.8355 156 -76.8355 157 -77.7843 158 -77.7843 159 -77.8554 160 -77.8554 161 -78.5308 162 -78.5308 163 -77.3730 164 -77.3730 165 -77.2011 166 -77.2011 167 -78.0541 168 -78.0541 169 -78.8941 170 -78.8941 171 -77.6557 172 -77.6557 173 -42.7094 174 -42.7094 175 -41.6953 176 -41.6953 177 -43.2955 178 -43.2955 179 -41.5913 180 -41.5913 181 -42.2054 182 -42.2054 183 -40.6515 184 -40.6515 185 -42.8714 186 -42.8714 187 -41.0589 188 -41.0589 189 -42.3662 190 -42.3662 191 -39.4984 192 -39.4984 193 -40.7555 194 -40.7555 195 -40.8811 196 -40.8811 197 -42.0691 198 -42.0691 199 -41.1651 200 -41.1651 201 -41.3452 202 -41.3452 203 -41.2074 204 -41.2074 205 -40.7776 206 -40.7776 207 -40.8764 208 -40.8764 209 -39.3971 210 -39.3971 211 -42.5466 212 -42.5466 213 -40.6518 214 -40.6518 215 -41.1771 216 -41.1771 217 -39.5406 218 -39.5406 219 -42.3600 220 -42.3600 221 -42.1531 222 -42.1531 223 -40.8933 224 -40.8933 225 -41.1415 226 -41.1415 227 -41.4731 228 -41.4731 229 -41.8756 230 -41.8756 231 -39.7283 232 -39.7283 233 -41.4737 234 -41.4737 235 -41.0757 236 -41.0757 237 -42.1102 238 -42.1102 239 -41.4660 240 -41.4660 241 -40.9191 242 -40.9191 243 -41.3482 244 -41.3482 245 -41.8585 246 -41.8585 247 -40.1599 248 -40.1599 249 -40.3547 250 -40.3547 251 -41.4375 252 -41.4375 253 -42.4157 254 -42.4157 255 -41.2561 256 -41.2561 257 -42.4047 258 -42.4047 259 -40.9504 260 -40.9504 E-fermi : -1.6289 XC(G=0): -5.0631 alpha+bet : -4.2727 Fermi energy: -1.6289081333 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2263 2.00000 2 -32.2263 2.00000 3 -31.9239 2.00000 4 -31.9239 2.00000 5 -31.2579 2.00000 6 -31.2578 2.00000 7 -30.7767 2.00000 8 -30.7767 2.00000 9 -30.7160 2.00000 10 -30.7160 2.00000 11 -30.3916 2.00000 12 -30.3916 2.00000 13 -29.9559 2.00000 14 -29.9559 2.00000 15 -29.7102 2.00000 16 -29.7102 2.00000 17 -27.3812 2.00000 18 -27.3375 2.00000 19 -26.7268 2.00000 20 -26.6815 2.00000 21 -26.6171 2.00000 22 -26.5673 2.00000 23 -26.5569 2.00000 24 -26.4955 2.00000 25 -25.7530 2.00000 26 -25.6843 2.00000 27 -25.3330 2.00000 28 -25.2594 2.00000 29 -24.8745 2.00000 30 -24.8139 2.00000 31 -24.6846 2.00000 32 -24.6359 2.00000 33 -24.2206 2.00000 34 -24.1975 2.00000 35 -24.0208 2.00000 36 -23.9891 2.00000 37 -23.7147 2.00000 38 -23.5886 2.00000 39 -23.4540 2.00000 40 -23.4517 2.00000 41 -23.4006 2.00000 42 -23.3889 2.00000 43 -23.2671 2.00000 44 -23.2381 2.00000 45 -23.2345 2.00000 46 -23.1805 2.00000 47 -23.1717 2.00000 48 -23.1206 2.00000 49 -23.1108 2.00000 50 -23.0684 2.00000 51 -23.0411 2.00000 52 -23.0369 2.00000 53 -23.0144 2.00000 54 -22.9966 2.00000 55 -22.7763 2.00000 56 -22.7732 2.00000 57 -22.5962 2.00000 58 -22.5807 2.00000 59 -22.5763 2.00000 60 -22.5546 2.00000 61 -22.5480 2.00000 62 -22.5320 2.00000 63 -22.5068 2.00000 64 -22.4956 2.00000 65 -22.4830 2.00000 66 -22.4362 2.00000 67 -22.4347 2.00000 68 -22.4213 2.00000 69 -22.4148 2.00000 70 -22.4099 2.00000 71 -22.4041 2.00000 72 -22.3847 2.00000 73 -22.3742 2.00000 74 -22.3697 2.00000 75 -22.3520 2.00000 76 -22.3517 2.00000 77 -22.3185 2.00000 78 -22.3128 2.00000 79 -22.2943 2.00000 80 -22.2810 2.00000 81 -22.2731 2.00000 82 -22.2683 2.00000 83 -22.2367 2.00000 84 -22.2366 2.00000 85 -22.2356 2.00000 86 -22.2018 2.00000 87 -22.0964 2.00000 88 -22.0713 2.00000 89 -22.0442 2.00000 90 -22.0432 2.00000 91 -21.8736 2.00000 92 -21.8732 2.00000 93 -21.8458 2.00000 94 -21.8055 2.00000 95 -21.6257 2.00000 96 -21.6220 2.00000 97 -21.6105 2.00000 98 -21.5517 2.00000 99 -21.5033 2.00000 100 -21.4912 2.00000 101 -21.4744 2.00000 102 -21.4712 2.00000 103 -21.4285 2.00000 104 -21.4086 2.00000 105 -21.2021 2.00000 106 -21.1801 2.00000 107 -21.1286 2.00000 108 -21.0945 2.00000 109 -20.9928 2.00000 110 -20.9417 2.00000 111 -20.9333 2.00000 112 -20.8895 2.00000 113 -20.6995 2.00000 114 -20.6520 2.00000 115 -20.6064 2.00000 116 -20.5915 2.00000 117 -20.5667 2.00000 118 -20.5555 2.00000 119 -20.5415 2.00000 120 -20.5333 2.00000 121 -20.4718 2.00000 122 -20.4235 2.00000 123 -20.4164 2.00000 124 -20.4105 2.00000 125 -16.9362 2.00000 126 -16.9357 2.00000 127 -16.7558 2.00000 128 -16.7552 2.00000 129 -16.3235 2.00000 130 -16.3228 2.00000 131 -16.0041 2.00000 132 -16.0041 2.00000 133 -15.7803 2.00000 134 -15.7800 2.00000 135 -15.6854 2.00000 136 -15.6851 2.00000 137 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.90840 5.54117 6.67883 -0.006525 -0.008448 0.000225 6.80255 14.22573 6.67883 0.006525 0.008448 0.000225 5.67269 15.93543 14.58467 0.012138 0.017589 0.004740 6.03827 3.83147 14.58467 -0.012138 -0.017589 0.004740 10.77814 15.98071 6.47074 -0.007815 -0.003436 -0.006283 0.93281 3.78619 6.47074 0.007815 0.003436 -0.006283 9.69893 6.07968 14.39394 -0.009400 -0.012630 -0.005533 2.01202 13.68722 14.39394 0.009400 0.012630 -0.005533 9.79843 15.90814 11.61723 0.013720 0.000290 -0.008717 1.91252 3.85876 11.61723 -0.013720 -0.000290 -0.008717 2.01168 4.10688 17.89068 -0.018314 -0.023115 0.017880 9.69927 15.66002 17.89068 0.018314 0.023115 0.017880 8.86810 6.22116 19.44134 -0.003613 -0.004961 -0.005578 2.84286 13.54573 19.44134 0.003613 0.004961 -0.005578 3.06547 13.83879 9.65590 -0.021617 -0.013811 0.016233 8.64548 5.92811 9.65590 0.021617 0.013811 0.016233 4.80091 0.00000 14.56915 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-0.034603 7.52510 13.72277 17.54511 0.004696 0.012390 -0.034603 7.83875 13.73594 11.57944 -0.012970 0.006791 -0.028281 3.87221 6.03096 11.57944 0.012970 -0.006791 -0.028281 8.51131 6.83274 6.74215 0.013872 -0.000195 0.024841 3.19964 12.93416 6.74215 -0.013872 0.000195 0.024841 9.79024 16.72797 14.28779 0.035766 0.029871 -0.007375 1.92072 3.03892 14.28779 -0.035766 -0.029871 -0.007375 3.98744 18.08032 6.24625 0.000527 0.017481 -0.014832 7.72351 1.68657 6.24625 -0.000527 -0.017481 -0.014832 3.13515 8.13234 14.51306 0.012805 0.016035 -0.041433 8.57581 11.63456 14.51306 -0.012805 -0.016035 -0.041433 4.61435 19.51211 6.45258 -0.022928 -0.005834 -0.031848 7.09660 0.25479 6.45258 0.022928 0.005834 -0.031848 3.54336 9.42590 15.28177 0.024889 0.014603 0.019839 8.16759 10.34100 15.28177 -0.024889 -0.014603 0.019839 7.96012 8.35439 6.39913 -0.012235 0.005133 -0.008657 3.75083 11.41251 6.39913 0.012235 -0.005133 -0.008657 9.19883 18.24546 14.45273 0.004406 0.027836 0.048601 2.51212 1.52144 14.45273 -0.004406 -0.027836 0.048601 8.35287 9.75938 6.96849 -0.001968 0.011287 0.012334 3.35808 10.00752 6.96849 0.001968 -0.011287 0.012334 9.43318 19.52189 15.36797 -0.030403 0.003977 -0.029163 2.27777 0.24501 15.36797 0.030403 -0.003977 -0.029163 8.72777 14.66398 8.87830 -0.016832 0.014549 0.012944 2.98319 5.10292 8.87830 0.016832 -0.014549 0.012944 3.31642 4.94622 20.27175 0.022070 -0.017694 -0.028843 8.39454 14.82067 20.27175 -0.022070 0.017694 -0.028843 7.73207 4.76351 16.89097 -0.009503 0.024435 0.011902 3.97888 15.00338 16.89097 0.009503 -0.024435 0.011902 4.33084 14.80239 11.98643 0.011210 0.008562 0.012363 7.38011 4.96451 11.98643 -0.011210 -0.008562 0.012363 8.03455 16.02896 8.51130 -0.006393 0.005846 0.003118 3.67640 3.73794 8.51130 0.006393 -0.005846 0.003118 4.48335 3.95524 20.72790 0.004943 -0.007857 0.003501 7.22760 15.81166 20.72790 -0.004943 0.007857 0.003501 6.85471 6.03017 16.51845 0.006305 0.006254 -0.007449 4.85624 13.73673 16.51845 -0.006305 -0.006254 -0.007449 5.12518 13.53865 12.52544 -0.017199 -0.022593 0.029972 6.58578 6.22825 12.52544 0.017199 0.022593 0.029972 3.43656 18.24807 12.48669 -0.025225 -0.002160 -0.013030 8.27440 1.51883 12.48669 0.025225 0.002160 -0.013030 9.04525 0.86833 17.15560 0.004415 -0.001134 0.009358 2.66570 18.89857 17.15560 -0.004415 0.001134 0.009358 2.30955 8.18814 20.34222 0.000776 -0.019245 -0.001905 9.40140 11.57875 20.34222 -0.000776 0.019245 -0.001905 10.11999 10.70597 9.03111 0.013128 -0.002261 0.001324 1.59097 9.06093 9.03111 -0.013128 0.002261 0.001324 4.06411 19.55726 13.16226 0.024616 0.002503 0.008973 7.64684 0.20964 13.16226 -0.024616 -0.002503 0.008973 7.86167 1.56072 16.49113 0.030732 0.035359 -0.017189 3.84929 18.20617 16.49113 -0.030732 -0.035359 -0.017189 3.58288 8.95695 20.78199 0.013716 -0.014265 0.003005 8.12807 10.80994 20.78199 -0.013716 0.014265 0.003005 9.01482 11.45608 8.30815 -0.032981 -0.008319 -0.002105 2.69613 8.31082 8.30815 0.032981 0.008319 -0.002105 7.42333 18.89048 9.17908 0.005613 -0.044435 0.004359 4.28763 0.87641 9.17908 -0.005613 0.044435 0.004359 3.67185 1.60174 20.27414 -0.016357 0.010856 -0.011124 8.03910 18.16516 20.27414 0.016357 -0.010856 -0.011124 6.44140 8.95315 17.08903 -0.077246 0.014536 0.022743 5.26956 10.81374 17.08903 0.077246 -0.014536 0.022743 4.64599 11.11518 12.71474 0.036308 0.022361 0.015365 7.06496 8.65172 12.71474 -0.036308 -0.022361 0.015365 8.55405 18.46836 8.20857 -0.002790 -0.034556 -0.007844 3.15690 1.29854 8.20857 0.002790 0.034556 -0.007844 2.18870 1.21214 20.74864 0.044523 0.003512 -0.015973 9.52225 18.55476 20.74864 -0.044523 -0.003512 -0.015973 7.70076 8.49397 16.28560 0.042715 -0.014555 -0.035432 4.01019 11.27293 16.28560 -0.042715 0.014555 -0.035432 3.87298 9.80435 13.04957 0.026412 0.018115 -0.010962 7.83797 9.96255 13.04957 -0.026412 -0.018115 -0.010962 4.86757 16.05431 8.51803 0.023968 -0.011183 0.004571 6.84338 3.71259 8.51803 -0.023968 0.011183 0.004571 7.27467 4.09198 20.46887 -0.017020 -0.034095 -0.046512 4.43628 15.67492 20.46887 0.017020 0.034095 -0.046512 3.95134 6.04770 16.59162 -0.006402 -0.009116 0.005471 7.75962 13.71920 16.59162 0.006402 0.009116 0.005471 7.89086 13.82693 12.57144 0.006126 0.018787 0.026421 3.82010 5.93996 12.57144 -0.006126 -0.018787 0.026421 5.15337 16.92386 9.80860 0.011732 -0.061015 -0.034881 6.55758 2.84303 9.80860 -0.011732 0.061015 -0.034881 7.10566 2.80449 19.61771 0.006655 0.021775 0.009608 4.60529 16.96241 19.61771 -0.006655 -0.021775 0.009608 4.28773 6.99499 17.82291 -0.003567 0.018594 0.020121 7.42322 12.77191 17.82291 0.003567 -0.018594 0.020121 8.25402 12.85648 11.39272 0.002045 -0.009745 -0.028377 3.45693 6.91042 11.39272 -0.002045 0.009745 -0.028377 8.21109 5.92874 6.47242 -0.022662 -0.026368 -0.013297 3.49986 13.83816 6.47242 0.022662 0.026368 -0.013297 9.28540 15.91906 14.55168 -0.007941 -0.007570 0.015281 2.42555 3.84783 14.55168 0.007941 0.007570 0.015281 9.49565 6.78893 6.83706 0.003299 0.015280 0.002484 2.21530 12.97797 6.83706 -0.003299 -0.015280 0.002484 10.67138 16.66508 14.74771 -0.013990 0.002773 0.007083 1.03957 3.10182 14.74771 0.013990 -0.002773 0.007083 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000004 0.155575 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0790036796 eV energy without entropy= -1372.0790036796 energy(sigma->0) = -1372.07900368 d Force = 0.4103567E-02[ 0.483E-03, 0.772E-02] d Energy = 0.4959426E-02-0.856E-03 d Force =-0.3725448E+02[-0.373E+02,-0.373E+02] d Ewald =-0.3725450E+02 0.228E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5808892E-02 (-0.1102158E+00) number of electron 1119.9999897 magnetization augmentation part 70.0384721 magnetization free energy = -0.135020076391E+04 energy without entropy= -0.135020076391E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.2167402E-02 (-0.2600742E-02) number of electron 1119.9999897 magnetization augmentation part 70.0389203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0768 1.0768 free energy = -0.135020293131E+04 energy without entropy= -0.135020293131E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2059855E-03 (-0.8370379E-04) number of electron 1119.9999897 magnetization augmentation part 70.0385748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 1.0390 1.9025 free energy = -0.135020272533E+04 energy without entropy= -0.135020272533E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2878789E-04 (-0.5092995E-04) number of electron 1119.9999897 magnetization augmentation part 70.0385748 magnetization free energy = -0.135020269654E+04 energy without entropy= -0.135020269654E+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 -38.0590 4 -38.0590 5 -39.1873 6 -39.1873 7 -37.6614 8 -37.6614 9 -37.9839 10 -37.9839 11 -37.2367 12 -37.2367 13 -36.9782 14 -36.9782 15 -38.5275 16 -38.5275 17 -41.7723 18 -43.8002 19 -43.4251 20 -41.8821 21 -42.3277 22 -42.3277 23 -41.1374 24 -41.1374 25 -42.1792 26 -42.1792 27 -41.0856 28 -41.0856 29 -40.9324 30 -40.9324 31 -42.6201 32 -42.6201 33 -98.1867 34 -98.1867 35 -97.3158 36 -97.3158 37 -96.4809 38 -96.4809 39 -98.9187 40 -98.9187 41 -98.3088 42 -98.3088 43 -96.3194 44 -96.3194 45 -96.9176 46 -96.9176 47 -98.1345 48 -98.1345 49 -97.1475 50 -97.1475 51 -96.3817 52 -96.3817 53 -96.6218 54 -96.6218 55 -95.9452 56 -95.9452 57 -95.8941 58 -95.8941 59 -95.7269 60 -95.7269 61 -94.3915 62 -94.3915 63 -97.2942 64 -97.2942 65 -77.7997 66 -77.7997 67 -76.1661 68 -76.1661 69 -76.4626 70 -76.4626 71 -77.8889 72 -77.8889 73 -77.8678 74 -77.8678 75 -76.7854 76 -76.7854 77 -76.3774 78 -76.3774 79 -78.3447 80 -78.3447 81 -77.6536 82 -77.6536 83 -76.8212 84 -76.8212 85 -76.1132 86 -76.1132 87 -78.4328 88 -78.4328 89 -77.6521 90 -77.6521 91 -76.9766 92 -76.9766 93 -75.6838 94 -75.6838 95 -78.6851 96 -78.6851 97 -78.1605 98 -78.1605 99 -75.6807 100 -75.6807 101 -76.6773 102 -76.6773 103 -77.6579 104 -77.6579 105 -77.9108 106 -77.9108 107 -76.1809 108 -76.1809 109 -76.5155 110 -76.5155 111 -77.8396 112 -77.8396 113 -77.7979 114 -77.7979 115 -76.9064 116 -76.9064 117 -76.1929 118 -76.1929 119 -78.4907 120 -78.4907 121 -77.6952 122 -77.6952 123 -75.7482 124 -75.7482 125 -76.2767 126 -76.2767 127 -77.4711 128 -77.4711 129 -79.6631 130 -79.6631 131 -78.3353 132 -78.3353 133 -79.3202 134 -79.3202 135 -77.6883 136 -77.6883 137 -78.8171 138 -78.8171 139 -77.0682 140 -77.0682 141 -77.5920 142 -77.5920 143 -77.8700 144 -77.8700 145 -77.3148 146 -77.3148 147 -77.6323 148 -77.6323 149 -76.1079 150 -76.1079 151 -78.9710 152 -78.9710 153 -78.4443 154 -78.4443 155 -76.8371 156 -76.8371 157 -77.7831 158 -77.7831 159 -77.8526 160 -77.8526 161 -78.5313 162 -78.5313 163 -77.3727 164 -77.3727 165 -77.2032 166 -77.2032 167 -78.0538 168 -78.0538 169 -78.8942 170 -78.8942 171 -77.6563 172 -77.6563 173 -42.7102 174 -42.7102 175 -41.7009 176 -41.7009 177 -43.2977 178 -43.2977 179 -41.5876 180 -41.5876 181 -42.2065 182 -42.2065 183 -40.6593 184 -40.6593 185 -42.8724 186 -42.8724 187 -41.0641 188 -41.0641 189 -42.3677 190 -42.3677 191 -39.5065 192 -39.5065 193 -40.7599 194 -40.7599 195 -40.8654 196 -40.8654 197 -42.0691 198 -42.0691 199 -41.1648 200 -41.1648 201 -41.3448 202 -41.3448 203 -41.1901 204 -41.1901 205 -40.7841 206 -40.7841 207 -40.8671 208 -40.8671 209 -39.3853 210 -39.3853 211 -42.5439 212 -42.5439 213 -40.6527 214 -40.6527 215 -41.1569 216 -41.1569 217 -39.5309 218 -39.5309 219 -42.3608 220 -42.3608 221 -42.1495 222 -42.1495 223 -40.8914 224 -40.8914 225 -41.1355 226 -41.1355 227 -41.4626 228 -41.4626 229 -41.8640 230 -41.8640 231 -39.7371 232 -39.7371 233 -41.4712 234 -41.4712 235 -41.0755 236 -41.0755 237 -42.1068 238 -42.1068 239 -41.4751 240 -41.4751 241 -40.9254 242 -40.9254 243 -41.3449 244 -41.3449 245 -41.8734 246 -41.8734 247 -40.1583 248 -40.1583 249 -40.3518 250 -40.3518 251 -41.4362 252 -41.4362 253 -42.4114 254 -42.4114 255 -41.2537 256 -41.2537 257 -42.4067 258 -42.4067 259 -40.9565 260 -40.9565 E-fermi : -1.6309 XC(G=0): -5.0633 alpha+bet : -4.2727 Fermi energy: -1.6309238403 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2269 2.00000 2 -32.2269 2.00000 3 -31.9242 2.00000 4 -31.9242 2.00000 5 -31.2573 2.00000 6 -31.2573 2.00000 7 -30.7752 2.00000 8 -30.7752 2.00000 9 -30.7187 2.00000 10 -30.7187 2.00000 11 -30.3960 2.00000 12 -30.3960 2.00000 13 -29.9599 2.00000 14 -29.9599 2.00000 15 -29.7103 2.00000 16 -29.7103 2.00000 17 -27.3771 2.00000 18 -27.3332 2.00000 19 -26.7258 2.00000 20 -26.6804 2.00000 21 -26.6171 2.00000 22 -26.5651 2.00000 23 -26.5570 2.00000 24 -26.4936 2.00000 25 -25.7510 2.00000 26 -25.6823 2.00000 27 -25.3309 2.00000 28 -25.2581 2.00000 29 -24.8646 2.00000 30 -24.8040 2.00000 31 -24.6896 2.00000 32 -24.6411 2.00000 33 -24.2218 2.00000 34 -24.1987 2.00000 35 -24.0214 2.00000 36 -23.9897 2.00000 37 -23.7137 2.00000 38 -23.5880 2.00000 39 -23.4547 2.00000 40 -23.4525 2.00000 41 -23.3997 2.00000 42 -23.3880 2.00000 43 -23.2585 2.00000 44 -23.2324 2.00000 45 -23.2253 2.00000 46 -23.1795 2.00000 47 -23.1714 2.00000 48 -23.1270 2.00000 49 -23.1132 2.00000 50 -23.0625 2.00000 51 -23.0437 2.00000 52 -23.0428 2.00000 53 -23.0140 2.00000 54 -22.9962 2.00000 55 -22.7737 2.00000 56 -22.7706 2.00000 57 -22.5957 2.00000 58 -22.5806 2.00000 59 -22.5796 2.00000 60 -22.5559 2.00000 61 -22.5499 2.00000 62 -22.5319 2.00000 63 -22.5012 2.00000 64 -22.4848 2.00000 65 -22.4706 2.00000 66 -22.4303 2.00000 67 -22.4282 2.00000 68 -22.4182 2.00000 69 -22.4052 2.00000 70 -22.4041 2.00000 71 -22.3992 2.00000 72 -22.3829 2.00000 73 -22.3690 2.00000 74 -22.3665 2.00000 75 -22.3520 2.00000 76 -22.3457 2.00000 77 -22.3148 2.00000 78 -22.3135 2.00000 79 -22.2955 2.00000 80 -22.2775 2.00000 81 -22.2701 2.00000 82 -22.2668 2.00000 83 -22.2386 2.00000 84 -22.2374 2.00000 85 -22.2347 2.00000 86 -22.2057 2.00000 87 -22.0989 2.00000 88 -22.0726 2.00000 89 -22.0477 2.00000 90 -22.0468 2.00000 91 -21.8751 2.00000 92 -21.8747 2.00000 93 -21.8500 2.00000 94 -21.8098 2.00000 95 -21.6295 2.00000 96 -21.6250 2.00000 97 -21.6104 2.00000 98 -21.5531 2.00000 99 -21.5088 2.00000 100 -21.4870 2.00000 101 -21.4776 2.00000 102 -21.4700 2.00000 103 -21.4313 2.00000 104 -21.4032 2.00000 105 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-0.015111 1.92007 3.03837 14.28836 -0.008819 -0.010644 -0.015111 3.98811 18.08098 6.24588 -0.002772 0.016099 -0.014120 7.72284 1.68592 6.24588 0.002772 -0.016099 -0.014120 3.13384 8.13212 14.51069 0.015754 0.002041 -0.036432 8.57711 11.63478 14.51069 -0.015754 -0.002041 -0.036432 4.61454 19.51294 6.44985 -0.019929 -0.000259 -0.028885 7.09641 0.25395 6.44985 0.019929 0.000259 -0.028885 3.54220 9.42481 15.28181 0.016928 0.003399 0.004462 8.16875 10.34209 15.28181 -0.016928 -0.003399 0.004462 7.96056 8.35493 6.40041 -0.012995 0.004600 -0.009447 3.75039 11.41196 6.40041 0.012995 -0.004600 -0.009447 9.20051 18.24736 14.45441 0.004506 0.009180 0.043647 2.51044 1.51954 14.45441 -0.004506 -0.009180 0.043647 8.35340 9.75961 6.97002 -0.001322 0.014120 0.013791 3.35756 10.00729 6.97002 0.001322 -0.014120 0.013791 9.43417 19.52358 15.36816 -0.023139 0.013660 -0.013020 2.27678 0.24332 15.36816 0.023139 -0.013660 -0.013020 8.72813 14.66433 8.87783 -0.015999 0.013169 0.012873 2.98282 5.10257 8.87783 0.015999 -0.013169 0.012873 3.31708 4.94528 20.27083 0.013800 -0.008553 -0.019790 8.39387 14.82162 20.27083 -0.013800 0.008553 -0.019790 7.73177 4.76395 16.89112 -0.005972 0.019650 0.009518 3.97918 15.00295 16.89112 0.005972 -0.019650 0.009518 4.33021 14.80259 11.98684 0.034642 -0.014186 -0.001541 7.38074 4.96430 11.98684 -0.034642 0.014186 -0.001541 8.03428 16.02923 8.51130 -0.004968 0.000714 0.008918 3.67667 3.73767 8.51130 0.004968 -0.000714 0.008918 4.48483 3.95545 20.72769 0.001889 -0.004328 0.000079 7.22612 15.81145 20.72769 -0.001889 0.004328 0.000079 6.85539 6.03101 16.51811 0.006621 0.002077 -0.002652 4.85556 13.73589 16.51811 -0.006621 -0.002077 -0.002652 5.12539 13.53802 12.52567 -0.023395 0.001837 -0.009756 6.58556 6.22887 12.52567 0.023395 -0.001837 -0.009756 3.43648 18.24875 12.48599 -0.025968 -0.010226 -0.009560 8.27447 1.51815 12.48599 0.025968 0.010226 -0.009560 9.04801 0.86529 17.15987 0.014541 0.008758 0.015846 2.66294 18.90161 17.15987 -0.014541 -0.008758 0.015846 2.30896 8.18660 20.34122 0.013518 -0.004562 0.001547 9.40199 11.58030 20.34122 -0.013518 0.004562 0.001547 10.12059 10.70719 9.03059 -0.000359 -0.003649 -0.002345 1.59036 9.05971 9.03059 0.000359 0.003649 -0.002345 4.06549 19.55720 13.16188 0.020336 -0.000095 0.008434 7.64546 0.20969 13.16188 -0.020336 0.000095 0.008434 7.87137 1.56420 16.49033 0.031599 0.026509 -0.011053 3.83958 18.20269 16.49033 -0.031599 -0.026509 -0.011053 3.58326 8.95592 20.78183 0.003424 -0.019515 0.000863 8.12769 10.81098 20.78183 -0.003424 0.019515 0.000863 9.01371 11.45650 8.30832 -0.030133 -0.013119 0.001488 2.69724 8.31040 8.30832 0.030133 0.013119 0.001488 7.42299 18.88926 9.18078 -0.003113 -0.040672 0.010441 4.28796 0.87764 9.18078 0.003113 0.040672 0.010441 3.67143 1.60289 20.27336 -0.022122 0.000195 -0.011621 8.03952 18.16400 20.27336 0.022122 -0.000195 -0.011621 6.44073 8.95380 17.08920 -0.051975 0.013801 0.009606 5.27022 10.81310 17.08920 0.051975 -0.013801 0.009606 4.64567 11.11664 12.71426 0.021118 -0.011006 0.003812 7.06528 8.65026 12.71426 -0.021118 0.011006 0.003812 8.55203 18.46739 8.20890 -0.002681 -0.015668 0.005027 3.15892 1.29951 8.20890 0.002681 0.015668 0.005027 2.18926 1.21268 20.74710 0.016524 0.010536 -0.002490 9.52169 18.55422 20.74710 -0.016524 -0.010536 -0.002490 7.70074 8.49463 16.28333 0.030685 -0.009555 -0.026596 4.01021 11.27226 16.28333 -0.030685 0.009555 -0.026596 3.87399 9.80380 13.04930 0.023631 0.020874 -0.005934 7.83697 9.96310 13.04930 -0.023631 -0.020874 -0.005934 4.86799 16.05404 8.51788 0.027317 -0.009254 0.016510 6.84296 3.71286 8.51788 -0.027317 0.009254 0.016510 7.27645 4.09126 20.46710 0.004453 -0.013324 -0.019233 4.43451 15.67564 20.46710 -0.004453 0.013324 -0.019233 3.95172 6.04710 16.59108 -0.010465 -0.005692 -0.011268 7.75923 13.71979 16.59108 0.010465 0.005692 -0.011268 7.89061 13.82745 12.57153 0.005954 0.016303 0.014012 3.82034 5.93945 12.57153 -0.005954 -0.016303 0.014012 5.15528 16.92390 9.80754 0.005503 -0.014179 -0.016930 6.55567 2.84300 9.80754 -0.005503 0.014179 -0.016930 7.10507 2.80430 19.61793 0.004515 0.019461 0.006287 4.60588 16.96260 19.61793 -0.004515 -0.019461 0.006287 4.28658 6.99459 17.82313 -0.007166 0.006714 0.011523 7.42437 12.77231 17.82313 0.007166 -0.006714 0.011523 8.25431 12.85691 11.39255 -0.000499 -0.008147 -0.027210 3.45664 6.90998 11.39255 0.000499 0.008147 -0.027210 8.21074 5.92860 6.47244 -0.014097 -0.013897 -0.007492 3.50021 13.83830 6.47244 0.014097 0.013897 -0.007492 9.28500 15.91961 14.55175 0.001836 0.007389 0.010880 2.42596 3.84729 14.55175 -0.001836 -0.007389 0.010880 9.49553 6.78934 6.83784 0.008984 0.010266 0.002056 2.21542 12.97756 6.83784 -0.008984 -0.010266 0.002056 10.67143 16.66467 14.74853 -0.003123 0.002880 0.012328 1.03952 3.10223 14.74853 0.003123 -0.002880 0.012328 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000004 0.145750 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0859763060 eV energy without entropy= -1372.0859763060 energy(sigma->0) = -1372.08597631 d Force = 0.6492148E-02[ 0.416E-02, 0.882E-02] d Energy = 0.6972626E-02-0.480E-03 d Force =-0.1605498E+02[-0.161E+02,-0.161E+02] d Ewald =-0.1605498E+02 0.934E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006973 1 .order -0.006492 -0.008821 -0.004163 (g-gl).g = 0.251E-01 g.g = 0.313E-01 gl.gl = 0.401E-01 g(Force) = 0.313E-01 g(Stress)= 0.000E+00 ortho = 0.146E-02 gamma = 0.62638 trial = 0.27420 opt step = 0.40261 (harmonic = 0.51932) maximal distance =0.01425554 next E = -1372.087001 (d E = -0.00800) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1548372E-02 (-0.2428108E-01) number of electron 1119.9999898 magnetization augmentation part 70.0372312 magnetization free energy = -0.135020427370E+04 energy without entropy= -0.135020427370E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.4815524E-03 (-0.5878058E-03) number of electron 1119.9999898 magnetization augmentation part 70.0374280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1010 1.1010 free energy = -0.135020475525E+04 energy without entropy= -0.135020475525E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.5057066E-04 (-0.1816407E-04) number of electron 1119.9999898 magnetization augmentation part 70.0374280 magnetization free energy = -0.135020470468E+04 energy without entropy= -0.135020470468E+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 -39.5084 2 -39.5084 3 -38.0582 4 -38.0582 5 -39.1870 6 -39.1870 7 -37.6636 8 -37.6636 9 -37.9850 10 -37.9850 11 -37.2391 12 -37.2391 13 -36.9786 14 -36.9786 15 -38.5274 16 -38.5274 17 -41.7705 18 -43.8021 19 -43.4197 20 -41.8803 21 -42.3269 22 -42.3269 23 -41.1381 24 -41.1381 25 -42.1795 26 -42.1795 27 -41.0852 28 -41.0852 29 -40.9295 30 -40.9295 31 -42.6200 32 -42.6200 33 -98.1863 34 -98.1863 35 -97.3154 36 -97.3154 37 -96.4794 38 -96.4794 39 -98.9188 40 -98.9188 41 -98.3079 42 -98.3079 43 -96.3205 44 -96.3205 45 -96.9175 46 -96.9175 47 -98.1347 48 -98.1347 49 -97.1470 50 -97.1470 51 -96.3828 52 -96.3828 53 -96.6222 54 -96.6222 55 -95.9465 56 -95.9465 57 -95.8953 58 -95.8953 59 -95.7299 60 -95.7299 61 -94.3911 62 -94.3911 63 -97.2946 64 -97.2946 65 -77.8041 66 -77.8041 67 -76.1647 68 -76.1647 69 -76.4550 70 -76.4550 71 -77.8889 72 -77.8889 73 -77.8680 74 -77.8680 75 -76.7882 76 -76.7882 77 -76.3807 78 -76.3807 79 -78.3401 80 -78.3401 81 -77.6538 82 -77.6538 83 -76.8257 84 -76.8257 85 -76.1122 86 -76.1122 87 -78.4411 88 -78.4411 89 -77.6526 90 -77.6526 91 -76.9687 92 -76.9687 93 -75.6825 94 -75.6825 95 -78.6876 96 -78.6876 97 -78.1510 98 -78.1510 99 -75.6792 100 -75.6792 101 -76.6841 102 -76.6841 103 -77.6580 104 -77.6580 105 -77.9114 106 -77.9114 107 -76.1795 108 -76.1795 109 -76.5093 110 -76.5093 111 -77.8382 112 -77.8382 113 -77.7968 114 -77.7968 115 -76.9069 116 -76.9069 117 -76.1958 118 -76.1958 119 -78.4861 120 -78.4861 121 -77.6944 122 -77.6944 123 -75.7511 124 -75.7511 125 -76.2840 126 -76.2840 127 -77.4748 128 -77.4748 129 -79.6629 130 -79.6629 131 -78.3364 132 -78.3364 133 -79.3201 134 -79.3201 135 -77.6898 136 -77.6898 137 -78.8175 138 -78.8175 139 -77.0707 140 -77.0707 141 -77.5935 142 -77.5935 143 -77.8674 144 -77.8674 145 -77.3172 146 -77.3172 147 -77.6222 148 -77.6222 149 -76.1011 150 -76.1011 151 -78.9720 152 -78.9720 153 -78.4406 154 -78.4406 155 -76.8381 156 -76.8381 157 -77.7813 158 -77.7813 159 -77.8515 160 -77.8515 161 -78.5316 162 -78.5316 163 -77.3728 164 -77.3728 165 -77.2043 166 -77.2043 167 -78.0546 168 -78.0546 169 -78.8942 170 -78.8942 171 -77.6553 172 -77.6553 173 -42.7097 174 -42.7097 175 -41.7035 176 -41.7035 177 -43.2979 178 -43.2979 179 -41.5843 180 -41.5843 181 -42.2071 182 -42.2071 183 -40.6625 184 -40.6625 185 -42.8741 186 -42.8741 187 -41.0673 188 -41.0673 189 -42.3683 190 -42.3683 191 -39.5105 192 -39.5105 193 -40.7624 194 -40.7624 195 -40.8581 196 -40.8581 197 -42.0687 198 -42.0687 199 -41.1654 200 -41.1654 201 -41.3452 202 -41.3452 203 -41.1817 204 -41.1817 205 -40.7869 206 -40.7869 207 -40.8657 208 -40.8657 209 -39.3798 210 -39.3798 211 -42.5427 212 -42.5427 213 -40.6532 214 -40.6532 215 -41.1478 216 -41.1478 217 -39.5259 218 -39.5259 219 -42.3614 220 -42.3614 221 -42.1488 222 -42.1488 223 -40.8911 224 -40.8911 225 -41.1317 226 -41.1317 227 -41.4575 228 -41.4575 229 -41.8579 230 -41.8579 231 -39.7419 232 -39.7419 233 -41.4695 234 -41.4695 235 -41.0753 236 -41.0753 237 -42.1048 238 -42.1048 239 -41.4802 240 -41.4802 241 -40.9293 242 -40.9293 243 -41.3434 244 -41.3434 245 -41.8810 246 -41.8810 247 -40.1577 248 -40.1577 249 -40.3500 250 -40.3500 251 -41.4354 252 -41.4354 253 -42.4092 254 -42.4092 255 -41.2516 256 -41.2516 257 -42.4079 258 -42.4079 259 -40.9597 260 -40.9597 E-fermi : -1.6319 XC(G=0): -5.0636 alpha+bet : -4.2727 Fermi energy: -1.6319469394 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2271 2.00000 2 -32.2271 2.00000 3 -31.9239 2.00000 4 -31.9239 2.00000 5 -31.2572 2.00000 6 -31.2572 2.00000 7 -30.7744 2.00000 8 -30.7744 2.00000 9 -30.7197 2.00000 10 -30.7197 2.00000 11 -30.3982 2.00000 12 -30.3982 2.00000 13 -29.9623 2.00000 14 -29.9623 2.00000 15 -29.7108 2.00000 16 -29.7108 2.00000 17 -27.3749 2.00000 18 -27.3311 2.00000 19 -26.7253 2.00000 20 -26.6799 2.00000 21 -26.6170 2.00000 22 -26.5638 2.00000 23 -26.5570 2.00000 24 -26.4924 2.00000 25 -25.7503 2.00000 26 -25.6817 2.00000 27 -25.3295 2.00000 28 -25.2570 2.00000 29 -24.8579 2.00000 30 -24.7974 2.00000 31 -24.6938 2.00000 32 -24.6455 2.00000 33 -24.2218 2.00000 34 -24.1987 2.00000 35 -24.0219 2.00000 36 -23.9903 2.00000 37 -23.7135 2.00000 38 -23.5879 2.00000 39 -23.4548 2.00000 40 -23.4526 2.00000 41 -23.3993 2.00000 42 -23.3876 2.00000 43 -23.2543 2.00000 44 -23.2294 2.00000 45 -23.2214 2.00000 46 -23.1782 2.00000 47 -23.1711 2.00000 48 -23.1306 2.00000 49 -23.1145 2.00000 50 -23.0594 2.00000 51 -23.0456 2.00000 52 -23.0447 2.00000 53 -23.0137 2.00000 54 -22.9960 2.00000 55 -22.7727 2.00000 56 -22.7696 2.00000 57 -22.5957 2.00000 58 -22.5833 2.00000 59 -22.5793 2.00000 60 -22.5569 2.00000 61 -22.5509 2.00000 62 -22.5320 2.00000 63 -22.4979 2.00000 64 -22.4799 2.00000 65 -22.4650 2.00000 66 -22.4281 2.00000 67 -22.4242 2.00000 68 -22.4171 2.00000 69 -22.4029 2.00000 70 -22.3978 2.00000 71 -22.3958 2.00000 72 -22.3822 2.00000 73 -22.3659 2.00000 74 -22.3648 2.00000 75 -22.3522 2.00000 76 -22.3419 2.00000 77 -22.3134 2.00000 78 -22.3129 2.00000 79 -22.2960 2.00000 80 -22.2796 2.00000 81 -22.2661 2.00000 82 -22.2643 2.00000 83 -22.2401 2.00000 84 -22.2387 2.00000 85 -22.2334 2.00000 86 -22.2073 2.00000 87 -22.0998 2.00000 88 -22.0730 2.00000 89 -22.0499 2.00000 90 -22.0490 2.00000 91 -21.8760 2.00000 92 -21.8755 2.00000 93 -21.8520 2.00000 94 -21.8118 2.00000 95 -21.6319 2.00000 96 -21.6272 2.00000 97 -21.6105 2.00000 98 -21.5548 2.00000 99 -21.5114 2.00000 100 -21.4880 2.00000 101 -21.4767 2.00000 102 -21.4698 2.00000 103 -21.4329 2.00000 104 -21.4003 2.00000 105 -21.1740 2.00000 106 -21.1707 2.00000 107 -21.1046 2.00000 108 -21.0888 2.00000 109 -21.0229 2.00000 110 -20.9721 2.00000 111 -20.9229 2.00000 112 -20.8744 2.00000 113 -20.6919 2.00000 114 -20.6464 2.00000 115 -20.5963 2.00000 116 -20.5839 2.00000 117 -20.5568 2.00000 118 -20.5467 2.00000 119 -20.5283 2.00000 120 -20.5259 2.00000 121 -20.4857 2.00000 122 -20.4391 2.00000 123 -20.4291 2.00000 124 -20.4089 2.00000 125 -16.9376 2.00000 126 -16.9370 2.00000 127 -16.7550 2.00000 128 -16.7545 2.00000 129 -16.3244 2.00000 130 -16.3236 2.00000 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0.000444 -0.009642 6.48970 3.75450 9.43712 0.013089 -0.000444 -0.009642 6.67344 3.69163 19.82028 -0.012715 -0.049908 -0.013569 5.03751 16.07526 19.82028 0.012715 0.049908 -0.013569 4.18501 6.04330 17.54403 0.005120 -0.003544 0.001951 7.52595 13.72359 17.54403 -0.005120 0.003544 0.001951 7.83835 13.73631 11.57912 -0.002719 0.003556 -0.006317 3.87260 6.03058 11.57912 0.002719 -0.003556 -0.006317 8.51126 6.83236 6.74418 -0.006979 -0.013723 0.027499 3.19969 12.93453 6.74418 0.006979 0.013723 0.027499 9.79119 16.72879 14.28862 0.000715 0.007466 -0.013360 1.91976 3.03811 14.28862 -0.000715 -0.007466 -0.013360 3.98842 18.08129 6.24570 -0.004531 0.015801 -0.014054 7.72253 1.68561 6.24570 0.004531 -0.015801 -0.014054 3.13323 8.13201 14.50959 0.017019 -0.003436 -0.034552 8.57772 11.63489 14.50959 -0.017019 0.003436 -0.034552 4.61462 19.51333 6.44856 -0.019320 0.002542 -0.027547 7.09633 0.25356 6.44856 0.019320 -0.002542 -0.027547 3.54166 9.42430 15.28182 0.013427 -0.001595 -0.002656 8.16930 10.34259 15.28182 -0.013427 0.001595 -0.002656 7.96077 8.35519 6.40100 -0.013132 0.003839 -0.010136 3.75018 11.41171 6.40100 0.013132 -0.003839 -0.010136 9.20130 18.24825 14.45520 0.004619 0.000519 0.041002 2.50965 1.51864 14.45520 -0.004619 -0.000519 0.041002 8.35364 9.75971 6.97073 -0.001133 0.015411 0.013870 3.35731 10.00719 6.97073 0.001133 -0.015411 0.013870 9.43463 19.52437 15.36825 -0.020153 0.017989 -0.006025 2.27632 0.24252 15.36825 0.020153 -0.017989 -0.006025 8.72830 14.66449 8.87761 -0.015703 0.012619 0.012596 2.98265 5.10240 8.87761 0.015703 -0.012619 0.012596 3.31740 4.94483 20.27041 0.009794 -0.003976 -0.015342 8.39356 14.82206 20.27041 -0.009794 0.003976 -0.015342 7.73163 4.76415 16.89119 -0.004459 0.017501 0.008175 3.97932 15.00274 16.89119 0.004459 -0.017501 0.008175 4.32991 14.80269 11.98703 0.045399 -0.024459 -0.008184 7.38104 4.96421 11.98703 -0.045399 0.024459 -0.008184 8.03415 16.02935 8.51129 -0.004234 -0.001543 0.011200 3.67680 3.73755 8.51129 0.004234 0.001543 0.011200 4.48553 3.95555 20.72759 -0.000023 -0.002495 -0.002069 7.22543 15.81135 20.72759 0.000023 0.002495 -0.002069 6.85571 6.03141 16.51795 0.006704 -0.000080 -0.000306 4.85524 13.73549 16.51795 -0.006704 0.000080 -0.000306 5.12550 13.53773 12.52578 -0.026288 0.013106 -0.027990 6.58545 6.22917 12.52578 0.026288 -0.013106 -0.027990 3.43645 18.24906 12.48566 -0.026310 -0.013822 -0.008288 8.27451 1.51783 12.48566 0.026310 0.013822 -0.008288 9.04930 0.86386 17.16187 0.019442 0.013768 0.018105 2.66165 18.90303 17.16187 -0.019442 -0.013768 0.018105 2.30868 8.18587 20.34075 0.019294 0.002068 0.002911 9.40227 11.58103 20.34075 -0.019294 -0.002068 0.002911 10.12087 10.70776 9.03035 -0.006588 -0.004423 -0.004117 1.59008 9.05914 9.03035 0.006588 0.004423 -0.004117 4.06614 19.55718 13.16171 0.018169 -0.001453 0.007607 7.64481 0.20972 13.16171 -0.018169 0.001453 0.007607 7.87592 1.56583 16.48995 0.031444 0.023952 -0.008596 3.83503 18.20106 16.48995 -0.031444 -0.023952 -0.008596 3.58344 8.95543 20.78176 -0.000619 -0.021997 -0.000149 8.12751 10.81146 20.78176 0.000619 0.021997 -0.000149 9.01319 11.45670 8.30840 -0.028734 -0.015374 0.002975 2.69777 8.31020 8.30840 0.028734 0.015374 0.002975 7.42283 18.88868 9.18158 -0.007422 -0.038840 0.012922 4.28812 0.87822 9.18158 0.007422 0.038840 0.012922 3.67123 1.60343 20.27299 -0.024846 -0.004807 -0.012044 8.03972 18.16347 20.27299 0.024846 0.004807 -0.012044 6.44042 8.95410 17.08929 -0.040715 0.013261 0.003309 5.27053 10.81280 17.08929 0.040715 -0.013261 0.003309 4.64552 11.11733 12.71404 0.014218 -0.026376 -0.001633 7.06543 8.64957 12.71404 -0.014218 0.026376 -0.001633 8.55108 18.46694 8.20905 -0.002011 -0.007416 0.009969 3.15987 1.29996 8.20905 0.002011 0.007416 0.009969 2.18953 1.21293 20.74638 0.003670 0.013639 0.003591 9.52143 18.55397 20.74638 -0.003670 -0.013639 0.003591 7.70074 8.49494 16.28226 0.025161 -0.007412 -0.022680 4.01022 11.27195 16.28226 -0.025161 0.007412 -0.022680 3.87446 9.80354 13.04918 0.022129 0.022089 -0.003865 7.83650 9.96335 13.04918 -0.022129 -0.022089 -0.003865 4.86819 16.05391 8.51781 0.028801 -0.008173 0.021911 6.84276 3.71299 8.51781 -0.028801 0.008173 0.021911 7.27728 4.09092 20.46628 0.014165 -0.003940 -0.007020 4.43367 15.67598 20.46628 -0.014165 0.003940 -0.007020 3.95191 6.04682 16.59083 -0.012266 -0.003896 -0.018675 7.75905 13.72007 16.59083 0.012266 0.003896 -0.018675 7.89050 13.82769 12.57157 0.005717 0.015279 0.007782 3.82045 5.93920 12.57157 -0.005717 -0.015279 0.007782 5.15618 16.92391 9.80704 0.002587 0.007162 -0.008913 6.55478 2.84299 9.80704 -0.002587 -0.007162 -0.008913 7.10480 2.80421 19.61803 0.003372 0.018797 0.004676 4.60615 16.96269 19.61803 -0.003372 -0.018797 0.004676 4.28604 6.99440 17.82322 -0.008834 0.001533 0.006975 7.42491 12.77250 17.82322 0.008834 -0.001533 0.006975 8.25444 12.85711 11.39247 -0.001877 -0.007371 -0.027123 3.45651 6.90978 11.39247 0.001877 0.007371 -0.027123 8.21058 5.92853 6.47245 -0.010174 -0.008386 -0.005114 3.50037 13.83837 6.47245 0.010174 0.008386 -0.005114 9.28481 15.91986 14.55178 0.006131 0.013708 0.008893 2.42615 3.84703 14.55178 -0.006131 -0.013708 0.008893 9.49547 6.78953 6.83820 0.011558 0.007856 0.001571 2.21548 12.97737 6.83820 -0.011558 -0.007856 0.001571 10.67145 16.66447 14.74891 0.001674 0.002965 0.014194 1.03950 3.10242 14.74891 -0.001674 -0.002965 0.014194 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000004 0.211103 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0876016552 eV energy without entropy= -1372.0876016552 energy(sigma->0) = -1372.08760166 d Force = 0.1538024E-02[ 0.113E-02, 0.195E-02] d Energy = 0.1625349E-02-0.873E-04 d Force =-0.7519624E+01[-0.752E+01,-0.752E+01] d Ewald =-0.7519625E+01 0.149E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7194022E-03 (-0.9548637E-01) number of electron 1119.9999901 magnetization augmentation part 70.0348525 magnetization free energy = -0.135020403585E+04 energy without entropy= -0.135020403585E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1778268E-02 (-0.2180027E-02) number of electron 1119.9999901 magnetization augmentation part 70.0352891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1032 1.1032 free energy = -0.135020581412E+04 energy without entropy= -0.135020581412E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1795174E-03 (-0.7663270E-04) number of electron 1119.9999901 magnetization augmentation part 70.0348967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 1.0496 1.8955 free energy = -0.135020563460E+04 energy without entropy= -0.135020563460E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.3742587E-04 (-0.3847974E-04) number of electron 1119.9999901 magnetization augmentation part 70.0348967 magnetization free energy = -0.135020559717E+04 energy without entropy= -0.135020559717E+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 -39.5088 2 -39.5088 3 -38.0557 4 -38.0557 5 -39.1859 6 -39.1859 7 -37.6687 8 -37.6687 9 -37.9873 10 -37.9873 11 -37.2459 12 -37.2459 13 -36.9801 14 -36.9801 15 -38.5270 16 -38.5270 17 -41.7660 18 -43.8070 19 -43.4047 20 -41.8737 21 -42.3244 22 -42.3244 23 -41.1403 24 -41.1403 25 -42.1804 26 -42.1804 27 -41.0849 28 -41.0849 29 -40.9213 30 -40.9213 31 -42.6194 32 -42.6194 33 -98.1851 34 -98.1851 35 -97.3162 36 -97.3162 37 -96.4860 38 -96.4860 39 -98.9212 40 -98.9212 41 -98.3044 42 -98.3044 43 -96.3158 44 -96.3158 45 -96.9169 46 -96.9169 47 -98.1366 48 -98.1366 49 -97.1459 50 -97.1459 51 -96.3853 52 -96.3853 53 -96.6224 54 -96.6224 55 -95.9502 56 -95.9502 57 -95.8989 58 -95.8989 59 -95.7356 60 -95.7356 61 -94.3902 62 -94.3902 63 -97.2953 64 -97.2953 65 -77.8078 66 -77.8078 67 -76.1568 68 -76.1568 69 -76.4444 70 -76.4444 71 -77.8913 72 -77.8913 73 -77.8701 74 -77.8701 75 -76.7970 76 -76.7970 77 -76.3816 78 -76.3816 79 -78.3330 80 -78.3330 81 -77.6516 82 -77.6516 83 -76.8286 84 -76.8286 85 -76.1103 86 -76.1103 87 -78.4513 88 -78.4513 89 -77.6486 90 -77.6486 91 -76.9589 92 -76.9589 93 -75.6853 94 -75.6853 95 -78.6929 96 -78.6929 97 -78.1379 98 -78.1379 99 -75.6763 100 -75.6763 101 -76.6841 102 -76.6841 103 -77.6540 104 -77.6540 105 -77.9102 106 -77.9102 107 -76.1695 108 -76.1695 109 -76.4945 110 -76.4945 111 -77.8375 112 -77.8375 113 -77.7956 114 -77.7956 115 -76.9061 116 -76.9061 117 -76.2013 118 -76.2013 119 -78.4831 120 -78.4831 121 -77.6918 122 -77.6918 123 -75.7646 124 -75.7646 125 -76.3049 126 -76.3049 127 -77.4802 128 -77.4802 129 -79.6602 130 -79.6602 131 -78.3335 132 -78.3335 133 -79.3239 134 -79.3239 135 -77.6911 136 -77.6911 137 -78.8186 138 -78.8186 139 -77.0745 140 -77.0745 141 -77.5964 142 -77.5964 143 -77.8605 144 -77.8605 145 -77.3204 146 -77.3204 147 -77.6114 148 -77.6114 149 -76.0909 150 -76.0909 151 -78.9745 152 -78.9745 153 -78.4354 154 -78.4354 155 -76.8415 156 -76.8415 157 -77.7788 158 -77.7788 159 -77.8490 160 -77.8490 161 -78.5319 162 -78.5319 163 -77.3743 164 -77.3743 165 -77.2065 166 -77.2065 167 -78.0525 168 -78.0525 169 -78.8943 170 -78.8943 171 -77.6573 172 -77.6573 173 -42.7086 174 -42.7086 175 -41.7059 176 -41.7059 177 -43.2973 178 -43.2973 179 -41.5791 180 -41.5791 181 -42.2100 182 -42.2100 183 -40.6701 184 -40.6701 185 -42.8754 186 -42.8754 187 -41.0708 188 -41.0708 189 -42.3692 190 -42.3692 191 -39.5201 192 -39.5201 193 -40.7682 194 -40.7682 195 -40.8433 196 -40.8433 197 -42.0682 198 -42.0682 199 -41.1670 200 -41.1670 201 -41.3458 202 -41.3458 203 -41.1656 204 -41.1656 205 -40.7936 206 -40.7936 207 -40.8536 208 -40.8536 209 -39.3663 210 -39.3663 211 -42.5406 212 -42.5406 213 -40.6541 214 -40.6541 215 -41.1281 216 -41.1281 217 -39.5149 218 -39.5149 219 -42.3623 220 -42.3623 221 -42.1433 222 -42.1433 223 -40.8913 224 -40.8913 225 -41.1247 226 -41.1247 227 -41.4472 228 -41.4472 229 -41.8465 230 -41.8465 231 -39.7517 232 -39.7517 233 -41.4652 234 -41.4652 235 -41.0745 236 -41.0745 237 -42.1014 238 -42.1014 239 -41.4898 240 -41.4898 241 -40.9353 242 -40.9353 243 -41.3396 244 -41.3396 245 -41.8941 246 -41.8941 247 -40.1573 248 -40.1573 249 -40.3483 250 -40.3483 251 -41.4335 252 -41.4335 253 -42.4053 254 -42.4053 255 -41.2498 256 -41.2498 257 -42.4099 258 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-23.3871 2.00000 43 -23.2485 2.00000 44 -23.2234 2.00000 45 -23.2170 2.00000 46 -23.1742 2.00000 47 -23.1704 2.00000 48 -23.1373 2.00000 49 -23.1173 2.00000 50 -23.0536 2.00000 51 -23.0505 2.00000 52 -23.0467 2.00000 53 -23.0108 2.00000 54 -22.9930 2.00000 55 -22.7693 2.00000 56 -22.7662 2.00000 57 -22.5956 2.00000 58 -22.5874 2.00000 59 -22.5782 2.00000 60 -22.5580 2.00000 61 -22.5529 2.00000 62 -22.5307 2.00000 63 -22.4915 2.00000 64 -22.4701 2.00000 65 -22.4534 2.00000 66 -22.4233 2.00000 67 -22.4153 2.00000 68 -22.4140 2.00000 69 -22.3975 2.00000 70 -22.3878 2.00000 71 -22.3857 2.00000 72 -22.3791 2.00000 73 -22.3612 2.00000 74 -22.3595 2.00000 75 -22.3520 2.00000 76 -22.3350 2.00000 77 -22.3126 2.00000 78 -22.3094 2.00000 79 -22.2964 2.00000 80 -22.2835 2.00000 81 -22.2650 2.00000 82 -22.2553 2.00000 83 -22.2433 2.00000 84 -22.2412 2.00000 85 -22.2313 2.00000 86 -22.2099 2.00000 87 -22.1021 2.00000 88 -22.0739 2.00000 89 -22.0547 2.00000 90 -22.0539 2.00000 91 -21.8779 2.00000 92 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-0.013426 -0.009160 0.029377 7.83810 13.73655 11.57892 0.003343 0.003488 0.006356 3.87286 6.03034 11.57892 -0.003343 -0.003488 0.006356 8.51123 6.83212 6.74548 -0.021400 -0.020188 0.025733 3.19973 12.93477 6.74548 0.021400 0.020188 0.025733 9.79180 16.72931 14.28915 -0.024198 -0.009891 -0.015206 1.91915 3.03758 14.28915 0.024198 0.009891 -0.015206 3.98904 18.08190 6.24535 -0.007917 0.015100 -0.013058 7.72191 1.68499 6.24535 0.007917 -0.015100 -0.013058 3.13201 8.13180 14.50737 0.019980 -0.017225 -0.029424 8.57894 11.63510 14.50737 -0.019980 0.017225 -0.029424 4.61480 19.51411 6.44600 -0.016817 0.007890 -0.025165 7.09616 0.25278 6.44600 0.016817 -0.007890 -0.025165 3.54057 9.42329 15.28186 0.006586 -0.011866 -0.015940 8.17038 10.34361 15.28186 -0.006586 0.011866 -0.015940 7.96119 8.35570 6.40220 -0.014112 0.003439 -0.011267 3.74976 11.41120 6.40220 0.014112 -0.003439 -0.011267 9.20287 18.25004 14.45677 0.004594 -0.016083 0.036245 2.50808 1.51686 14.45677 -0.004594 0.016083 0.036245 8.35414 9.75992 6.97216 -0.000662 0.018318 0.015172 3.35681 10.00697 6.97216 0.000662 -0.018318 0.015172 9.43556 19.52596 15.36842 -0.013496 0.027570 0.009747 2.27539 0.24094 15.36842 0.013496 -0.027570 0.009747 8.72864 14.66482 8.87717 -0.015008 0.011263 0.012686 2.98232 5.10207 8.87717 0.015008 -0.011263 0.012686 3.31802 4.94395 20.26955 0.001545 0.005046 -0.006301 8.39293 14.82295 20.26955 -0.001545 -0.005046 -0.006301 7.73134 4.76456 16.89133 -0.001528 0.013031 0.005925 3.97961 15.00233 16.89133 0.001528 -0.013031 0.005925 4.32932 14.80288 11.98742 0.067581 -0.045864 -0.021255 7.38163 4.96401 11.98742 -0.067581 0.045864 -0.021255 8.03390 16.02960 8.51129 -0.002597 -0.006468 0.016634 3.67705 3.73729 8.51129 0.002597 0.006468 0.016634 4.48691 3.95575 20.72739 -0.002863 0.000775 -0.004432 7.22404 15.81115 20.72739 0.002863 -0.000775 -0.004432 6.85635 6.03220 16.51763 0.006934 -0.003814 0.004017 4.85461 13.73470 16.51763 -0.006934 0.003814 0.004017 5.12570 13.53715 12.52601 -0.032166 0.035862 -0.064962 6.58525 6.22975 12.52601 0.032166 -0.035862 -0.064962 3.43637 18.24970 12.48500 -0.026856 -0.022178 -0.004828 8.27458 1.51720 12.48500 0.026856 0.022178 -0.004828 9.05188 0.86101 17.16587 0.026985 0.022295 0.023348 2.65908 18.90588 17.16587 -0.026985 -0.022295 0.023348 2.30813 8.18442 20.33981 0.031757 0.017776 0.005813 9.40282 11.58248 20.33981 -0.031757 -0.017776 0.005813 10.12143 10.70890 9.02985 -0.019714 -0.006253 -0.007293 1.58952 9.05799 9.02985 0.019714 0.006253 -0.007293 4.06743 19.55713 13.16135 0.014585 -0.003871 0.007661 7.64352 0.20977 13.16135 -0.014585 0.003871 0.007661 7.88501 1.56909 16.48921 0.033058 0.011089 -0.001239 3.82594 18.19780 16.48921 -0.033058 -0.011089 -0.001239 3.58380 8.95447 20.78161 -0.011690 -0.026183 -0.003064 8.12715 10.81243 20.78161 0.011690 0.026183 -0.003064 9.01215 11.45710 8.30855 -0.026006 -0.019981 0.006601 2.69881 8.30980 8.30855 0.026006 0.019981 0.006601 7.42251 18.88753 9.18318 -0.015903 -0.035412 0.018692 4.28844 0.87937 9.18318 0.015903 0.035412 0.018692 3.67084 1.60451 20.27226 -0.030351 -0.014697 -0.012188 8.04011 18.16239 20.27226 0.030351 0.014697 -0.012188 6.43980 8.95471 17.08945 -0.017198 0.012704 -0.008896 5.27116 10.81219 17.08945 0.017198 -0.012704 -0.008896 4.64522 11.11870 12.71360 -0.000092 -0.057929 -0.012295 7.06573 8.64820 12.71360 0.000092 0.057929 -0.012295 8.54919 18.46603 8.20935 -0.001480 0.011146 0.022145 3.16176 1.30087 8.20935 0.001480 -0.011146 0.022145 2.19005 1.21343 20.74494 -0.023504 0.020087 0.016709 9.52090 18.55346 20.74494 0.023504 -0.020087 0.016709 7.70072 8.49556 16.28013 0.014069 -0.002317 -0.014182 4.01023 11.27133 16.28013 -0.014069 0.002317 -0.014182 3.87540 9.80303 13.04893 0.018874 0.024458 0.001334 7.83556 9.96386 13.04893 -0.018874 -0.024458 0.001334 4.86859 16.05365 8.51767 0.031781 -0.006138 0.033164 6.84237 3.71324 8.51767 -0.031781 0.006138 0.033164 7.27895 4.09025 20.46462 0.034463 0.015061 0.018449 4.43201 15.67665 20.46462 -0.034463 -0.015061 0.018449 3.95227 6.04627 16.59032 -0.015971 -0.000263 -0.034927 7.75868 13.72063 16.59032 0.015971 0.000263 -0.034927 7.89027 13.82818 12.57165 0.005449 0.012920 -0.003625 3.82068 5.93872 12.57165 -0.005449 -0.012920 -0.003625 5.15796 16.92394 9.80604 -0.003208 0.052272 0.008343 6.55299 2.84296 9.80604 0.003208 -0.052272 0.008343 7.10425 2.80403 19.61824 0.001868 0.015891 0.001819 4.60670 16.96287 19.61824 -0.001868 -0.015891 0.001819 4.28496 6.99402 17.82342 -0.012387 -0.008927 -0.001053 7.42599 12.77287 17.82342 0.012387 0.008927 -0.001053 8.25471 12.85752 11.39231 -0.004309 -0.006225 -0.026142 3.45624 6.90938 11.39231 0.004309 0.006225 -0.026142 8.21026 5.92839 6.47247 -0.002293 0.002914 0.000207 3.50070 13.83850 6.47247 0.002293 -0.002914 0.000207 9.28443 15.92037 14.55185 0.015296 0.027834 0.004459 2.42653 3.84652 14.55185 -0.015296 -0.027834 0.004459 9.49536 6.78991 6.83894 0.017089 0.003188 0.001248 2.21559 12.97699 6.83894 -0.017089 -0.003188 0.001248 10.67150 16.66409 14.74968 0.011820 0.003099 0.018975 1.03945 3.10281 14.74968 -0.011820 -0.003099 0.018975 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000004 0.184368 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0877119893 eV energy without entropy= -1372.0877119893 energy(sigma->0) = -1372.08771199 d Force = 0.7363887E-05[-0.224E-02, 0.225E-02] d Energy = 0.1103341E-03-0.103E-03 d Force =-0.1504098E+02[-0.150E+02,-0.150E+02] d Ewald =-0.1504098E+02 0.227E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.3670008E-03 (-0.2377730E-01) number of electron 1119.9999899 magnetization augmentation part 70.0359624 magnetization free energy = -0.135020526760E+04 energy without entropy= -0.135020526760E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4634477E-03 (-0.5426378E-03) number of electron 1119.9999899 magnetization augmentation part 70.0357706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0517 1.0517 free energy = -0.135020573105E+04 energy without entropy= -0.135020573105E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.4583399E-04 (-0.1553280E-04) number of electron 1119.9999899 magnetization augmentation part 70.0357706 magnetization free energy = -0.135020568521E+04 energy without entropy= -0.135020568521E+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 -39.5089 2 -39.5089 3 -38.0562 4 -38.0562 5 -39.1858 6 -39.1858 7 -37.6686 8 -37.6686 9 -37.9873 10 -37.9873 11 -37.2458 12 -37.2458 13 -36.9804 14 -36.9804 15 -38.5274 16 -38.5274 17 -41.7661 18 -43.8070 19 -43.4062 20 -41.8749 21 -42.3249 22 -42.3249 23 -41.1403 24 -41.1403 25 -42.1800 26 -42.1800 27 -41.0840 28 -41.0840 29 -40.9224 30 -40.9224 31 -42.6200 32 -42.6200 33 -98.1851 34 -98.1851 35 -97.3153 36 -97.3153 37 -96.4834 38 -96.4834 39 -98.9208 40 -98.9208 41 -98.3047 42 -98.3047 43 -96.3170 44 -96.3170 45 -96.9166 46 -96.9166 47 -98.1359 48 -98.1359 49 -97.1460 50 -97.1460 51 -96.3851 52 -96.3851 53 -96.6217 54 -96.6217 55 -95.9488 56 -95.9488 57 -95.8982 58 -95.8982 59 -95.7332 60 -95.7332 61 -94.3907 62 -94.3907 63 -97.2956 64 -97.2956 65 -77.8050 66 -77.8050 67 -76.1595 68 -76.1595 69 -76.4488 70 -76.4488 71 -77.8905 72 -77.8905 73 -77.8681 74 -77.8681 75 -76.7918 76 -76.7918 77 -76.3814 78 -76.3814 79 -78.3370 80 -78.3370 81 -77.6524 82 -77.6524 83 -76.8266 84 -76.8266 85 -76.1113 86 -76.1113 87 -78.4474 88 -78.4474 89 -77.6500 90 -77.6500 91 -76.9630 92 -76.9630 93 -75.6838 94 -75.6838 95 -78.6913 96 -78.6913 97 -78.1426 98 -78.1426 99 -75.6768 100 -75.6768 101 -76.6834 102 -76.6834 103 -77.6562 104 -77.6562 105 -77.9097 106 -77.9097 107 -76.1737 108 -76.1737 109 -76.5014 110 -76.5014 111 -77.8380 112 -77.8380 113 -77.7958 114 -77.7958 115 -76.9066 116 -76.9066 117 -76.1993 118 -76.1993 119 -78.4851 120 -78.4851 121 -77.6918 122 -77.6918 123 -75.7569 124 -75.7569 125 -76.2945 126 -76.2945 127 -77.4782 128 -77.4782 129 -79.6600 130 -79.6600 131 -78.3347 132 -78.3347 133 -79.3239 134 -79.3239 135 -77.6900 136 -77.6900 137 -78.8182 138 -78.8182 139 -77.0735 140 -77.0735 141 -77.5962 142 -77.5962 143 -77.8633 144 -77.8633 145 -77.3196 146 -77.3196 147 -77.6138 148 -77.6138 149 -76.0935 150 -76.0935 151 -78.9741 152 -78.9741 153 -78.4361 154 -78.4361 155 -76.8397 156 -76.8397 157 -77.7795 158 -77.7795 159 -77.8497 160 -77.8497 161 -78.5319 162 -78.5319 163 -77.3741 164 -77.3741 165 -77.2066 166 -77.2066 167 -78.0539 168 -78.0539 169 -78.8952 170 -78.8952 171 -77.6573 172 -77.6573 173 -42.7079 174 -42.7079 175 -41.7036 176 -41.7036 177 -43.2958 178 -43.2958 179 -41.5820 180 -41.5820 181 -42.2107 182 -42.2107 183 -40.6666 184 -40.6666 185 -42.8757 186 -42.8757 187 -41.0667 188 -41.0667 189 -42.3691 190 -42.3691 191 -39.5165 192 -39.5165 193 -40.7670 194 -40.7670 195 -40.8506 196 -40.8506 197 -42.0689 198 -42.0689 199 -41.1673 200 -41.1673 201 -41.3467 202 -41.3467 203 -41.1738 204 -41.1738 205 -40.7920 206 -40.7920 207 -40.8525 208 -40.8525 209 -39.3693 210 -39.3693 211 -42.5431 212 -42.5431 213 -40.6545 214 -40.6545 215 -41.1341 216 -41.1341 217 -39.5170 218 -39.5170 219 -42.3631 220 -42.3631 221 -42.1426 222 -42.1426 223 -40.8912 224 -40.8912 225 -41.1282 226 -41.1282 227 -41.4521 228 -41.4521 229 -41.8507 230 -41.8507 231 -39.7462 232 -39.7462 233 -41.4667 234 -41.4667 235 -41.0742 236 -41.0742 237 -42.1031 238 -42.1031 239 -41.4848 240 -41.4848 241 -40.9329 242 -40.9329 243 -41.3417 244 -41.3417 245 -41.8862 246 -41.8862 247 -40.1572 248 -40.1572 249 -40.3508 250 -40.3508 251 -41.4345 252 -41.4345 253 -42.4081 254 -42.4081 255 -41.2526 256 -41.2526 257 -42.4097 258 -42.4097 259 -40.9631 260 -40.9631 E-fermi : -1.6333 XC(G=0): -5.0644 alpha+bet : -4.2727 Fermi energy: -1.6333480675 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2276 2.00000 2 -32.2276 2.00000 3 -31.9226 2.00000 4 -31.9226 2.00000 5 -31.2573 2.00000 6 -31.2573 2.00000 7 -30.7724 2.00000 8 -30.7724 2.00000 9 -30.7220 2.00000 10 -30.7220 2.00000 11 -30.4032 2.00000 12 -30.4032 2.00000 13 -29.9690 2.00000 14 -29.9690 2.00000 15 -29.7126 2.00000 16 -29.7126 2.00000 17 -27.3743 2.00000 18 -27.3304 2.00000 19 -26.7229 2.00000 20 -26.6774 2.00000 21 -26.6160 2.00000 22 -26.5631 2.00000 23 -26.5561 2.00000 24 -26.4919 2.00000 25 -25.7494 2.00000 26 -25.6809 2.00000 27 -25.3272 2.00000 28 -25.2553 2.00000 29 -24.8540 2.00000 30 -24.7934 2.00000 31 -24.6954 2.00000 32 -24.6472 2.00000 33 -24.2194 2.00000 34 -24.1963 2.00000 35 -24.0246 2.00000 36 -23.9931 2.00000 37 -23.7145 2.00000 38 -23.5890 2.00000 39 -23.4551 2.00000 40 -23.4531 2.00000 41 -23.4000 2.00000 42 -23.3884 2.00000 43 -23.2516 2.00000 44 -23.2242 2.00000 45 -23.2189 2.00000 46 -23.1770 2.00000 47 -23.1708 2.00000 48 -23.1348 2.00000 49 -23.1167 2.00000 50 -23.0545 2.00000 51 -23.0493 2.00000 52 -23.0467 2.00000 53 -23.0119 2.00000 54 -22.9941 2.00000 55 -22.7712 2.00000 56 -22.7681 2.00000 57 -22.5948 2.00000 58 -22.5844 2.00000 59 -22.5777 2.00000 60 -22.5560 2.00000 61 -22.5514 2.00000 62 -22.5301 2.00000 63 -22.4942 2.00000 64 -22.4745 2.00000 65 -22.4587 2.00000 66 -22.4254 2.00000 67 -22.4193 2.00000 68 -22.4148 2.00000 69 -22.4003 2.00000 70 -22.3901 2.00000 71 -22.3898 2.00000 72 -22.3802 2.00000 73 -22.3622 2.00000 74 -22.3622 2.00000 75 -22.3514 2.00000 76 -22.3362 2.00000 77 -22.3125 2.00000 78 -22.3115 2.00000 79 -22.2957 2.00000 80 -22.2821 2.00000 81 -22.2656 2.00000 82 -22.2573 2.00000 83 -22.2430 2.00000 84 -22.2411 2.00000 85 -22.2327 2.00000 86 -22.2093 2.00000 87 -22.1013 2.00000 88 -22.0733 2.00000 89 -22.0527 2.00000 90 -22.0518 2.00000 91 -21.8781 2.00000 92 -21.8776 2.00000 93 -21.8544 2.00000 94 -21.8141 2.00000 95 -21.6352 2.00000 96 -21.6305 2.00000 97 -21.6110 2.00000 98 -21.5567 2.00000 99 -21.5144 2.00000 100 -21.4906 2.00000 101 -21.4745 2.00000 102 -21.4695 2.00000 103 -21.4337 2.00000 104 -21.3968 2.00000 105 -21.1705 2.00000 106 -21.1589 2.00000 107 -21.0987 2.00000 108 -21.0854 2.00000 109 -21.0282 2.00000 110 -20.9830 2.00000 111 -20.9162 2.00000 112 -20.8683 2.00000 113 -20.6906 2.00000 114 -20.6461 2.00000 115 -20.5924 2.00000 116 -20.5809 2.00000 117 -20.5536 2.00000 118 -20.5419 2.00000 119 -20.5238 2.00000 120 -20.5218 2.00000 121 -20.4913 2.00000 122 -20.4473 2.00000 123 -20.4276 2.00000 124 -20.4055 2.00000 125 -16.9384 2.00000 126 -16.9379 2.00000 127 -16.7540 2.00000 128 -16.7535 2.00000 129 -16.3240 2.00000 130 -16.3232 2.00000 131 -16.0104 2.00000 132 -16.0103 2.00000 133 -15.7816 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-0.022656 -0.056940 -0.029592 5.03740 16.07512 19.82038 0.022656 0.056940 -0.029592 4.18473 6.04304 17.54369 0.007594 0.000558 0.014377 7.52622 13.72386 17.54369 -0.007594 -0.000558 0.014377 7.83822 13.73643 11.57902 -0.000075 0.004466 -0.000125 3.87273 6.03046 11.57902 0.000075 -0.004466 -0.000125 8.51124 6.83224 6.74483 -0.014766 -0.016737 0.028132 3.19971 12.93465 6.74483 0.014766 0.016737 0.028132 9.79149 16.72905 14.28889 -0.014984 -0.003559 -0.014329 1.91946 3.03784 14.28889 0.014984 0.003559 -0.014329 3.98873 18.08160 6.24553 -0.006504 0.016191 -0.013425 7.72222 1.68530 6.24553 0.006504 -0.016191 -0.013425 3.13262 8.13191 14.50848 0.018211 -0.010394 -0.032311 8.57833 11.63499 14.50848 -0.018211 0.010394 -0.032311 4.61471 19.51372 6.44728 -0.018127 0.005502 -0.026654 7.09624 0.25317 6.44728 0.018127 -0.005502 -0.026654 3.54111 9.42379 15.28184 0.009522 -0.007136 -0.009033 8.16984 10.34310 15.28184 -0.009522 0.007136 -0.009033 7.96098 8.35544 6.40160 -0.013473 0.003541 -0.010281 3.74997 11.41145 6.40160 0.013473 -0.003541 -0.010281 9.20209 18.24915 14.45598 0.004633 -0.006681 0.039074 2.50887 1.51775 14.45598 -0.004633 0.006681 0.039074 8.35389 9.75982 6.97145 -0.000741 0.017155 0.014852 3.35706 10.00708 6.97145 0.000741 -0.017155 0.014852 9.43510 19.52517 15.36833 -0.016033 0.023747 0.002962 2.27586 0.24173 15.36833 0.016033 -0.023747 0.002962 8.72847 14.66466 8.87739 -0.015355 0.012283 0.012718 2.98248 5.10224 8.87739 0.015355 -0.012283 0.012718 3.31771 4.94439 20.26998 0.005108 0.001029 -0.010401 8.39324 14.82251 20.26998 -0.005108 -0.001029 -0.010401 7.73149 4.76436 16.89126 -0.003256 0.015067 0.006904 3.97947 15.00254 16.89126 0.003256 -0.015067 0.006904 4.32961 14.80279 11.98723 0.057160 -0.035870 -0.015077 7.38134 4.96411 11.98723 -0.057160 0.035870 -0.015077 8.03403 16.02948 8.51129 -0.003341 -0.003684 0.013919 3.67693 3.73742 8.51129 0.003341 0.003684 0.013919 4.48622 3.95565 20.72749 -0.001044 -0.000917 -0.003329 7.22473 15.81125 20.72749 0.001044 0.000917 -0.003329 6.85603 6.03181 16.51779 0.006911 -0.001716 0.001872 4.85492 13.73509 16.51779 -0.006911 0.001716 0.001872 5.12560 13.53744 12.52590 -0.029330 0.024783 -0.047259 6.58535 6.22946 12.52590 0.029330 -0.024783 -0.047259 3.43641 18.24938 12.48533 -0.026298 -0.017632 -0.006731 8.27454 1.51752 12.48533 0.026298 0.017632 -0.006731 9.05059 0.86243 17.16387 0.024452 0.017345 0.021563 2.66036 18.90446 17.16387 -0.024452 -0.017345 0.021563 2.30841 8.18514 20.34028 0.025347 0.010918 0.004034 9.40255 11.58175 20.34028 -0.025347 -0.010918 0.004034 10.12115 10.70833 9.03010 -0.013281 -0.005066 -0.005419 1.58980 9.05856 9.03010 0.013281 0.005066 -0.005419 4.06679 19.55715 13.16153 0.016866 -0.002454 0.008113 7.64416 0.20974 13.16153 -0.016866 0.002454 0.008113 7.88048 1.56747 16.48958 0.033408 0.017224 -0.004328 3.83047 18.19943 16.48958 -0.033408 -0.017224 -0.004328 3.58362 8.95495 20.78169 -0.007040 -0.024260 -0.001490 8.12733 10.81195 20.78169 0.007040 0.024260 -0.001490 9.01267 11.45690 8.30848 -0.027561 -0.017447 0.005089 2.69829 8.31000 8.30848 0.027561 0.017447 0.005089 7.42267 18.88810 9.18238 -0.012218 -0.037187 0.016265 4.28828 0.87879 9.18238 0.012218 0.037187 0.016265 3.67103 1.60397 20.27263 -0.028010 -0.009546 -0.012425 8.03992 18.16292 20.27263 0.028010 0.009546 -0.012425 6.44011 8.95441 17.08937 -0.028560 0.013187 -0.003127 5.27085 10.81249 17.08937 0.028560 -0.013187 -0.003127 4.64537 11.11801 12.71382 0.006688 -0.042417 -0.007444 7.06558 8.64888 12.71382 -0.006688 0.042417 -0.007444 8.55014 18.46648 8.20920 -0.001635 0.002227 0.016785 3.16082 1.30041 8.20920 0.001635 -0.002227 0.016785 2.18979 1.21318 20.74566 -0.010963 0.017090 0.009786 9.52116 18.55372 20.74566 0.010963 -0.017090 0.009786 7.70073 8.49525 16.28119 0.019607 -0.004497 -0.018448 4.01022 11.27164 16.28119 -0.019607 0.004497 -0.018448 3.87493 9.80329 13.04906 0.020215 0.023174 -0.001019 7.83602 9.96361 13.04906 -0.020215 -0.023174 -0.001019 4.86839 16.05378 8.51774 0.030396 -0.006906 0.027610 6.84256 3.71312 8.51774 -0.030396 0.006906 0.027610 7.27812 4.09058 20.46545 0.024760 0.005473 0.005747 4.43284 15.67631 20.46545 -0.024760 -0.005473 0.005747 3.95209 6.04654 16.59057 -0.014081 -0.001986 -0.026940 7.75886 13.72035 16.59057 0.014081 0.001986 -0.026940 7.89038 13.82794 12.57161 0.005388 0.014159 0.001631 3.82057 5.93896 12.57161 -0.005388 -0.014159 0.001631 5.15707 16.92392 9.80654 -0.000131 0.030382 -0.000302 6.55388 2.84297 9.80654 0.000131 -0.030382 -0.000302 7.10452 2.80412 19.61814 0.003202 0.016248 0.003160 4.60643 16.96278 19.61814 -0.003202 -0.016248 0.003160 4.28550 6.99421 17.82332 -0.011175 -0.003439 0.002821 7.42546 12.77269 17.82332 0.011175 0.003439 0.002821 8.25458 12.85732 11.39239 -0.003298 -0.006968 -0.026729 3.45637 6.90958 11.39239 0.003298 0.006968 -0.026729 8.21042 5.92846 6.47246 -0.006430 -0.003098 -0.002089 3.50053 13.83844 6.47246 0.006430 0.003098 -0.002089 9.28462 15.92012 14.55182 0.010868 0.021497 0.006589 2.42634 3.84678 14.55182 -0.010868 -0.021497 0.006589 9.49542 6.78972 6.83857 0.014423 0.005435 0.001843 2.21554 12.97718 6.83857 -0.014423 -0.005435 0.001843 10.67148 16.66428 14.74930 0.006587 0.003262 0.016691 1.03947 3.10262 14.74930 -0.006587 -0.003262 0.016691 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000004 0.189923 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0881925530 eV energy without entropy= -1372.0881925530 energy(sigma->0) = -1372.08819255 d Force = 0.5398056E-03[-0.356E-04, 0.112E-02] d Energy = 0.4805637E-03 0.592E-04 d Force = 0.7496112E+01[ 0.750E+01, 0.750E+01] d Ewald = 0.7496112E+01 0.853E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3334084E-02 (-0.1147188E+00) number of electron 1119.9999904 magnetization augmentation part 70.0351581 magnetization free energy = -0.135020906513E+04 energy without entropy= -0.135020906513E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2304751E-02 (-0.2605202E-02) number of electron 1119.9999904 magnetization augmentation part 70.0352741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0153 1.0153 free energy = -0.135021136988E+04 energy without entropy= -0.135021136988E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1834451E-03 (-0.6800053E-04) number of electron 1119.9999904 magnetization augmentation part 70.0354534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4629 1.0542 1.8716 free energy = -0.135021118644E+04 energy without entropy= -0.135021118644E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4078966E-04 (-0.4126332E-04) number of electron 1119.9999904 magnetization augmentation part 70.0354534 magnetization free energy = -0.135021114565E+04 energy without entropy= -0.135021114565E+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 -39.5091 2 -39.5091 3 -38.0545 4 -38.0545 5 -39.1860 6 -39.1860 7 -37.6672 8 -37.6672 9 -37.9865 10 -37.9865 11 -37.2434 12 -37.2434 13 -36.9776 14 -36.9776 15 -38.5256 16 -38.5256 17 -41.7729 18 -43.8082 19 -43.4018 20 -41.8766 21 -42.3264 22 -42.3264 23 -41.1386 24 -41.1386 25 -42.1764 26 -42.1764 27 -41.0874 28 -41.0874 29 -40.9261 30 -40.9261 31 -42.6234 32 -42.6234 33 -98.1844 34 -98.1844 35 -97.3155 36 -97.3155 37 -96.4876 38 -96.4876 39 -98.9217 40 -98.9217 41 -98.3008 42 -98.3008 43 -96.3168 44 -96.3168 45 -96.9185 46 -96.9185 47 -98.1392 48 -98.1392 49 -97.1428 50 -97.1428 51 -96.3860 52 -96.3860 53 -96.6215 54 -96.6215 55 -95.9486 56 -95.9486 57 -95.8961 58 -95.8961 59 -95.7377 60 -95.7377 61 -94.3882 62 -94.3882 63 -97.2960 64 -97.2960 65 -77.8000 66 -77.8000 67 -76.1665 68 -76.1665 69 -76.4545 70 -76.4545 71 -77.8958 72 -77.8958 73 -77.8728 74 -77.8728 75 -76.7918 76 -76.7918 77 -76.3797 78 -76.3797 79 -78.3443 80 -78.3443 81 -77.6516 82 -77.6516 83 -76.8276 84 -76.8276 85 -76.1206 86 -76.1206 87 -78.4457 88 -78.4457 89 -77.6534 90 -77.6534 91 -76.9679 92 -76.9679 93 -75.6877 94 -75.6877 95 -78.6938 96 -78.6938 97 -78.1387 98 -78.1387 99 -75.6812 100 -75.6812 101 -76.6883 102 -76.6883 103 -77.6613 104 -77.6613 105 -77.9003 106 -77.9003 107 -76.1779 108 -76.1779 109 -76.5107 110 -76.5107 111 -77.8437 112 -77.8437 113 -77.7886 114 -77.7886 115 -76.9013 116 -76.9013 117 -76.1973 118 -76.1973 119 -78.4832 120 -78.4832 121 -77.6923 122 -77.6923 123 -75.7455 124 -75.7455 125 -76.2809 126 -76.2809 127 -77.4741 128 -77.4741 129 -79.6607 130 -79.6607 131 -78.3369 132 -78.3369 133 -79.3253 134 -79.3253 135 -77.6961 136 -77.6961 137 -78.8217 138 -78.8217 139 -77.0733 140 -77.0733 141 -77.5949 142 -77.5949 143 -77.8637 144 -77.8637 145 -77.3197 146 -77.3197 147 -77.6089 148 -77.6089 149 -76.0915 150 -76.0915 151 -78.9794 152 -78.9794 153 -78.4295 154 -78.4295 155 -76.8418 156 -76.8418 157 -77.7782 158 -77.7782 159 -77.8540 160 -77.8540 161 -78.5323 162 -78.5323 163 -77.3712 164 -77.3712 165 -77.2061 166 -77.2061 167 -78.0555 168 -78.0555 169 -78.8924 170 -78.8924 171 -77.6583 172 -77.6583 173 -42.7131 174 -42.7131 175 -41.7052 176 -41.7052 177 -43.2997 178 -43.2997 179 -41.5822 180 -41.5822 181 -42.2115 182 -42.2115 183 -40.6724 184 -40.6724 185 -42.8729 186 -42.8729 187 -41.0749 188 -41.0749 189 -42.3775 190 -42.3775 191 -39.5204 192 -39.5204 193 -40.7714 194 -40.7714 195 -40.8588 196 -40.8588 197 -42.0742 198 -42.0742 199 -41.1735 200 -41.1735 201 -41.3478 202 -41.3478 203 -41.1808 204 -41.1808 205 -40.7892 206 -40.7892 207 -40.8457 208 -40.8457 209 -39.3664 210 -39.3664 211 -42.5439 212 -42.5439 213 -40.6485 214 -40.6485 215 -41.1194 216 -41.1194 217 -39.5140 218 -39.5140 219 -42.3682 220 -42.3682 221 -42.1305 222 -42.1305 223 -40.9017 224 -40.9017 225 -41.1201 226 -41.1201 227 -41.4576 228 -41.4576 229 -41.8432 230 -41.8432 231 -39.7450 232 -39.7450 233 -41.4585 234 -41.4585 235 -41.0817 236 -41.0817 237 -42.1113 238 -42.1113 239 -41.4758 240 -41.4758 241 -40.9292 242 -40.9292 243 -41.3389 244 -41.3389 245 -41.8894 246 -41.8894 247 -40.1658 248 -40.1658 249 -40.3484 250 -40.3484 251 -41.4344 252 -41.4344 253 -42.4028 254 -42.4028 255 -41.2534 256 -41.2534 257 -42.4055 258 -42.4055 259 -40.9625 260 -40.9625 E-fermi : -1.6323 XC(G=0): -5.0635 alpha+bet : -4.2727 Fermi energy: -1.6323261845 k-point 1 : 0.0000 0.0000 0.0000 band 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0.020130 3.19998 12.93516 6.74659 0.009617 0.013140 0.020130 9.79187 16.72952 14.28920 -0.003119 -0.006728 -0.006660 1.91908 3.03737 14.28920 0.003119 0.006728 -0.006660 3.98926 18.08247 6.24496 -0.005344 -0.001733 -0.010796 7.72169 1.68442 6.24496 0.005344 0.001733 -0.010796 3.13167 8.13153 14.50573 0.020904 -0.006059 -0.027696 8.57928 11.63537 14.50573 -0.020904 0.006059 -0.027696 4.61460 19.51460 6.44427 -0.007631 0.013418 -0.021171 7.09635 0.25230 6.44427 0.007631 -0.013418 -0.021171 3.54016 9.42265 15.28174 0.008260 -0.013074 -0.016071 8.17079 10.34424 15.28174 -0.008260 0.013074 -0.016071 7.96119 8.35601 6.40265 -0.013919 0.002577 -0.009820 3.74976 11.41088 6.40265 0.013919 -0.002577 -0.009820 9.20375 18.25085 14.45819 0.002311 -0.016773 0.031372 2.50720 1.51605 14.45819 -0.002311 0.016773 0.031372 8.35438 9.76030 6.97313 -0.010902 0.010943 0.006035 3.35657 10.00659 6.97313 0.010902 -0.010943 0.006035 9.43578 19.52715 15.36856 -0.010709 0.032480 0.014808 2.27517 0.23975 15.36856 0.010709 -0.032480 0.014808 8.72857 14.66518 8.87714 -0.001195 -0.000960 0.004294 2.98238 5.10171 8.87714 0.001195 0.000960 0.004294 3.31842 4.94351 20.26895 0.002739 0.003114 -0.002113 8.39253 14.82339 20.26895 -0.002739 -0.003114 -0.002113 7.73115 4.76501 16.89152 0.005337 0.007195 0.002529 3.97981 15.00189 16.89152 -0.005337 -0.007195 0.002529 4.32991 14.80242 11.98738 0.042646 -0.018775 -0.006511 7.38104 4.96448 11.98738 -0.042646 0.018775 -0.006511 8.03372 16.02967 8.51151 -0.001453 0.001408 0.007370 3.67723 3.73722 8.51151 0.001453 -0.001408 0.007370 4.48761 3.95584 20.72723 0.011288 -0.006252 0.020591 7.22334 15.81106 20.72723 -0.011288 0.006252 0.020591 6.85678 6.03258 16.51750 0.005116 0.002518 -0.003734 4.85417 13.73432 16.51750 -0.005116 -0.002518 -0.003734 5.12535 13.53724 12.52538 -0.027202 0.016043 -0.029228 6.58560 6.22966 12.52538 0.027202 -0.016043 -0.029228 3.43592 18.24975 12.48456 -0.024121 -0.010168 -0.007076 8.27503 1.51715 12.48456 0.024121 0.010168 -0.007076 9.05359 0.85982 17.16826 0.004082 0.019423 0.013403 2.65737 18.90708 17.16826 -0.004082 -0.019423 0.013403 2.30824 8.18385 20.33939 0.029805 0.015318 0.007050 9.40271 11.58305 20.33939 -0.029805 -0.015318 0.007050 10.12151 10.70941 9.02952 -0.023370 -0.005520 -0.008030 1.58944 9.05749 9.02952 0.023370 0.005520 -0.008030 4.06837 19.55707 13.16130 0.003510 -0.010789 -0.007589 7.64259 0.20983 13.16130 -0.003510 0.010789 -0.007589 7.89021 1.57104 16.48875 0.032164 0.004486 0.002751 3.82074 18.19586 16.48875 -0.032164 -0.004486 0.002751 3.58387 8.95359 20.78151 -0.012129 -0.025746 -0.003248 8.12708 10.81331 20.78151 0.012129 0.025746 -0.003248 9.01118 11.45703 8.30871 -0.024954 -0.015960 0.006419 2.69977 8.30987 8.30871 0.024954 0.015960 0.006419 7.42216 18.88635 9.18425 0.007495 -0.022596 0.011696 4.28880 0.88054 9.18425 -0.007495 0.022596 0.011696 3.67020 1.60491 20.27169 0.003687 0.018711 -0.018018 8.04076 18.16198 20.27169 -0.003687 -0.018711 -0.018018 6.43903 8.95523 17.08949 -0.003034 0.008612 -0.016041 5.27193 10.81167 17.08949 0.003034 -0.008612 -0.016041 4.64517 11.11873 12.71325 0.007750 -0.036365 -0.001480 7.06579 8.64816 12.71325 -0.007750 0.036365 -0.001480 8.54820 18.46560 8.20977 0.003744 0.010633 0.017831 3.16276 1.30130 8.20977 -0.003744 -0.010633 0.017831 2.19015 1.21396 20.74436 -0.001150 0.006425 0.004884 9.52080 18.55294 20.74436 0.001150 -0.006425 0.004884 7.70102 8.49581 16.27875 -0.001781 0.010639 -0.001600 4.00993 11.27108 16.27875 0.001781 -0.010639 -0.001600 3.87620 9.80313 13.04879 0.013007 0.020225 0.010299 7.83476 9.96376 13.04879 -0.013007 -0.020225 0.010299 4.86927 16.05341 8.51803 0.016839 -0.003109 -0.002409 6.84169 3.71348 8.51803 -0.016839 0.003109 -0.002409 7.28019 4.08999 20.46386 0.007820 -0.000150 -0.010104 4.43076 15.67691 20.46386 -0.007820 0.000150 -0.010104 3.95224 6.04595 16.58963 -0.011268 0.000287 -0.013065 7.75872 13.72095 16.58963 0.011268 -0.000287 -0.013065 7.89024 13.82865 12.57172 0.006117 0.010296 -0.009958 3.82072 5.93825 12.57172 -0.006117 -0.010296 -0.009958 5.15888 16.92443 9.80553 -0.003777 0.036243 0.001932 6.55207 2.84247 9.80553 0.003777 -0.036243 0.001932 7.10402 2.80419 19.61840 0.009129 -0.005846 -0.007619 4.60694 16.96270 19.61840 -0.009129 0.005846 -0.007619 4.28423 6.99378 17.82357 -0.011017 -0.010316 -0.002364 7.42672 12.77312 17.82357 0.011017 0.010316 -0.002364 8.25480 12.85762 11.39181 -0.008340 0.005086 -0.020053 3.45615 6.90928 11.39181 0.008340 -0.005086 -0.020053 8.20999 5.92827 6.47245 0.001745 0.004470 0.002129 3.50096 13.83862 6.47245 -0.001745 -0.004470 0.002129 9.28440 15.92097 14.55199 0.009588 0.020790 0.006557 2.42655 3.84592 14.55199 -0.009588 -0.020790 0.006557 9.49553 6.79019 6.83934 0.003055 -0.000196 -0.000719 2.21542 12.97670 6.83934 -0.003055 0.000196 -0.000719 10.67163 16.66394 14.75034 0.000959 0.004633 0.011956 1.03932 3.10296 14.75034 -0.000959 -0.004633 0.011956 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000003 0.164783 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0928098970 eV energy without entropy= -1372.0928098970 energy(sigma->0) = -1372.09280990 d Force = 0.4449686E-02[ 0.244E-02, 0.646E-02] d Energy = 0.4617344E-02-0.168E-03 d Force =-0.1820132E+02[-0.182E+02,-0.182E+02] d Ewald =-0.1820132E+02-0.484E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004617 1 .order -0.004450 -0.006464 -0.002436 (g-gl).g = 0.250E-01 g.g = 0.196E-01 gl.gl = 0.313E-01 g(Force) = 0.196E-01 g(Stress)= 0.000E+00 ortho = 0.278E-03 gamma = 0.79843 trial = 0.32565 opt step = 0.52258 (harmonic = 0.52258) maximal distance =0.01561575 next E = -1372.093379 (d E = -0.00519) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.7939005E-03 (-0.4190341E-01) number of electron 1119.9999908 magnetization augmentation part 70.0349369 magnetization free energy = -0.135021198034E+04 energy without entropy= -0.135021198034E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.8291731E-03 (-0.9565980E-03) number of electron 1119.9999908 magnetization augmentation part 70.0349751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0559 1.0559 free energy = -0.135021280951E+04 energy without entropy= -0.135021280951E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6379106E-04 (-0.2721789E-04) number of electron 1119.9999908 magnetization augmentation part 70.0349751 magnetization free energy = -0.135021274572E+04 energy without entropy= -0.135021274572E+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 -39.5093 2 -39.5093 3 -38.0535 4 -38.0535 5 -39.1858 6 -39.1858 7 -37.6667 8 -37.6667 9 -37.9861 10 -37.9861 11 -37.2424 12 -37.2424 13 -36.9761 14 -36.9761 15 -38.5245 16 -38.5245 17 -41.7763 18 -43.8094 19 -43.3980 20 -41.8776 21 -42.3269 22 -42.3269 23 -41.1377 24 -41.1377 25 -42.1743 26 -42.1743 27 -41.0892 28 -41.0892 29 -40.9279 30 -40.9279 31 -42.6257 32 -42.6257 33 -98.1843 34 -98.1843 35 -97.3156 36 -97.3156 37 -96.4876 38 -96.4876 39 -98.9225 40 -98.9225 41 -98.2980 42 -98.2980 43 -96.3185 44 -96.3185 45 -96.9191 46 -96.9191 47 -98.1410 48 -98.1410 49 -97.1410 50 -97.1410 51 -96.3866 52 -96.3866 53 -96.6214 54 -96.6214 55 -95.9486 56 -95.9486 57 -95.8948 58 -95.8948 59 -95.7405 60 -95.7405 61 -94.3868 62 -94.3868 63 -97.2964 64 -97.2964 65 -77.7969 66 -77.7969 67 -76.1731 68 -76.1731 69 -76.4557 70 -76.4557 71 -77.8989 72 -77.8989 73 -77.8748 74 -77.8748 75 -76.7885 76 -76.7885 77 -76.3808 78 -76.3808 79 -78.3497 80 -78.3497 81 -77.6510 82 -77.6510 83 -76.8310 84 -76.8310 85 -76.1259 86 -76.1259 87 -78.4460 88 -78.4460 89 -77.6586 90 -77.6586 91 -76.9683 92 -76.9683 93 -75.6886 94 -75.6886 95 -78.6956 96 -78.6956 97 -78.1350 98 -78.1350 99 -75.6845 100 -75.6845 101 -76.6961 102 -76.6961 103 -77.6672 104 -77.6672 105 -77.8942 106 -77.8942 107 -76.1826 108 -76.1826 109 -76.5169 110 -76.5169 111 -77.8456 112 -77.8456 113 -77.7827 114 -77.7827 115 -76.9023 116 -76.9023 117 -76.1974 118 -76.1974 119 -78.4797 120 -78.4797 121 -77.6926 122 -77.6926 123 -75.7349 124 -75.7349 125 -76.2704 126 -76.2704 127 -77.4719 128 -77.4719 129 -79.6611 130 -79.6611 131 -78.3396 132 -78.3396 133 -79.3250 134 -79.3250 135 -77.7001 136 -77.7001 137 -78.8235 138 -78.8235 139 -77.0742 140 -77.0742 141 -77.5953 142 -77.5953 143 -77.8639 144 -77.8639 145 -77.3206 146 -77.3206 147 -77.5992 148 -77.5992 149 -76.0882 150 -76.0882 151 -78.9827 152 -78.9827 153 -78.4241 154 -78.4241 155 -76.8427 156 -76.8427 157 -77.7759 158 -77.7759 159 -77.8570 160 -77.8570 161 -78.5319 162 -78.5319 163 -77.3702 164 -77.3702 165 -77.2065 166 -77.2065 167 -78.0571 168 -78.0571 169 -78.8908 170 -78.8908 171 -77.6574 172 -77.6574 173 -42.7160 174 -42.7160 175 -41.7064 176 -41.7064 177 -43.3015 178 -43.3015 179 -41.5820 180 -41.5820 181 -42.2118 182 -42.2118 183 -40.6753 184 -40.6753 185 -42.8719 186 -42.8719 187 -41.0806 188 -41.0806 189 -42.3829 190 -42.3829 191 -39.5219 192 -39.5219 193 -40.7744 194 -40.7744 195 -40.8644 196 -40.8644 197 -42.0774 198 -42.0774 199 -41.1783 200 -41.1783 201 -41.3490 202 -41.3490 203 -41.1854 204 -41.1854 205 -40.7874 206 -40.7874 207 -40.8416 208 -40.8416 209 -39.3645 210 -39.3645 211 -42.5445 212 -42.5445 213 -40.6449 214 -40.6449 215 -41.1093 216 -41.1093 217 -39.5121 218 -39.5121 219 -42.3715 220 -42.3715 221 -42.1229 222 -42.1229 223 -40.9095 224 -40.9095 225 -41.1156 226 -41.1156 227 -41.4617 228 -41.4617 229 -41.8381 230 -41.8381 231 -39.7430 232 -39.7430 233 -41.4536 234 -41.4536 235 -41.0863 236 -41.0863 237 -42.1166 238 -42.1166 239 -41.4693 240 -41.4693 241 -40.9272 242 -40.9272 243 -41.3371 244 -41.3371 245 -41.8907 246 -41.8907 247 -40.1715 248 -40.1715 249 -40.3468 250 -40.3468 251 -41.4339 252 -41.4339 253 -42.3997 254 -42.3997 255 -41.2538 256 -41.2538 257 -42.4028 258 -42.4028 259 -40.9619 260 -40.9619 E-fermi : -1.6320 XC(G=0): -5.0637 alpha+bet : -4.2727 Fermi energy: -1.6320475163 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2280 2.00000 2 -32.2280 2.00000 3 -31.9225 2.00000 4 -31.9225 2.00000 5 -31.2545 2.00000 6 -31.2545 2.00000 7 -30.7698 2.00000 8 -30.7698 2.00000 9 -30.7208 2.00000 10 -30.7208 2.00000 11 -30.4014 2.00000 12 -30.4014 2.00000 13 -29.9656 2.00000 14 -29.9656 2.00000 15 -29.7084 2.00000 16 -29.7084 2.00000 17 -27.3765 2.00000 18 -27.3328 2.00000 19 -26.7150 2.00000 20 -26.6695 2.00000 21 -26.6193 2.00000 22 -26.5659 2.00000 23 -26.5592 2.00000 24 -26.4944 2.00000 25 -25.7492 2.00000 26 -25.6810 2.00000 27 -25.3261 2.00000 28 -25.2532 2.00000 29 -24.8434 2.00000 30 -24.7826 2.00000 31 -24.7107 2.00000 32 -24.6617 2.00000 33 -24.2253 2.00000 34 -24.2022 2.00000 35 -24.0233 2.00000 36 -23.9913 2.00000 37 -23.7191 2.00000 38 -23.5941 2.00000 39 -23.4641 2.00000 40 -23.4623 2.00000 41 -23.3933 2.00000 42 -23.3820 2.00000 43 -23.2552 2.00000 44 -23.2250 2.00000 45 -23.2117 2.00000 46 -23.1868 2.00000 47 -23.1782 2.00000 48 -23.1302 2.00000 49 -23.1174 2.00000 50 -23.0490 2.00000 51 -23.0484 2.00000 52 -23.0395 2.00000 53 -23.0143 2.00000 54 -22.9965 2.00000 55 -22.7714 2.00000 56 -22.7681 2.00000 57 -22.5959 2.00000 58 -22.5773 2.00000 59 -22.5705 2.00000 60 -22.5507 2.00000 61 -22.5492 2.00000 62 -22.5224 2.00000 63 -22.4880 2.00000 64 -22.4824 2.00000 65 -22.4654 2.00000 66 -22.4313 2.00000 67 -22.4249 2.00000 68 -22.4244 2.00000 69 -22.4078 2.00000 70 -22.3883 2.00000 71 -22.3850 2.00000 72 -22.3849 2.00000 73 -22.3597 2.00000 74 -22.3533 2.00000 75 -22.3526 2.00000 76 -22.3259 2.00000 77 -22.3221 2.00000 78 -22.3052 2.00000 79 -22.2992 2.00000 80 -22.2762 2.00000 81 -22.2690 2.00000 82 -22.2481 2.00000 83 -22.2460 2.00000 84 -22.2397 2.00000 85 -22.2362 2.00000 86 -22.2023 2.00000 87 -22.1027 2.00000 88 -22.0732 2.00000 89 -22.0527 2.00000 90 -22.0518 2.00000 91 -21.8744 2.00000 92 -21.8740 2.00000 93 -21.8546 2.00000 94 -21.8139 2.00000 95 -21.6402 2.00000 96 -21.6357 2.00000 97 -21.6124 2.00000 98 -21.5599 2.00000 99 -21.5120 2.00000 100 -21.4912 2.00000 101 -21.4799 2.00000 102 -21.4759 2.00000 103 -21.4345 2.00000 104 -21.3986 2.00000 105 -21.1776 2.00000 106 -21.1772 2.00000 107 -21.1093 2.00000 108 -21.0927 2.00000 109 -21.0109 2.00000 110 -20.9578 2.00000 111 -20.9160 2.00000 112 -20.8635 2.00000 113 -20.6893 2.00000 114 -20.6415 2.00000 115 -20.5891 2.00000 116 -20.5739 2.00000 117 -20.5648 2.00000 118 -20.5462 2.00000 119 -20.5418 2.00000 120 -20.5179 2.00000 121 -20.4860 2.00000 122 -20.4368 2.00000 123 -20.4302 2.00000 124 -20.4253 2.00000 125 -16.9390 2.00000 126 -16.9385 2.00000 127 -16.7499 2.00000 128 -16.7493 2.00000 129 -16.3230 2.00000 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-0.045292 0.021182 6.48884 3.75357 9.43666 -0.017450 0.045292 0.021182 6.67336 3.69079 19.81993 -0.012590 0.005655 0.016825 5.03759 16.07611 19.81993 0.012590 -0.005655 0.016825 4.18404 6.04219 17.54294 0.000611 0.013945 -0.000903 7.52691 13.72470 17.54294 -0.000611 -0.013945 -0.000903 7.83781 13.73693 11.57870 0.013056 -0.016898 0.014675 3.87314 6.02996 11.57870 -0.013056 0.016898 0.014675 8.51082 6.83143 6.74765 -0.006622 -0.014372 0.022907 3.20014 12.93547 6.74765 0.006622 0.014372 0.022907 9.79210 16.72981 14.28939 0.004100 -0.003299 -0.001357 1.91885 3.03709 14.28939 -0.004100 0.003299 -0.001357 3.98958 18.08300 6.24462 -0.004809 -0.012147 -0.009285 7.72138 1.68389 6.24462 0.004809 0.012147 -0.009285 3.13109 8.13130 14.50406 0.022271 -0.002880 -0.024974 8.57986 11.63560 14.50406 -0.022271 0.002880 -0.024974 4.61453 19.51513 6.44245 -0.001829 0.018056 -0.017984 7.09642 0.25177 6.44245 0.001829 -0.018056 -0.017984 3.53959 9.42196 15.28167 0.007151 -0.016869 -0.020745 8.17137 10.34493 15.28167 -0.007151 0.016869 -0.020745 7.96132 8.35636 6.40328 -0.013876 0.001410 -0.009199 3.74963 11.41054 6.40328 0.013876 -0.001410 -0.009199 9.20476 18.25188 14.45953 0.000974 -0.022451 0.026818 2.50620 1.51502 14.45953 -0.000974 0.022451 0.026818 8.35468 9.76060 6.97415 -0.016859 0.007299 0.000979 3.35627 10.00630 6.97415 0.016859 -0.007299 0.000979 9.43620 19.52835 15.36870 -0.007123 0.038037 0.022221 2.27476 0.23855 15.36870 0.007123 -0.038037 0.022221 8.72863 14.66550 8.87699 0.007251 -0.008581 -0.000774 2.98232 5.10140 8.87699 -0.007251 0.008581 -0.000774 3.31885 4.94298 20.26833 0.001238 0.004336 0.003104 8.39210 14.82392 20.26833 -0.001238 -0.004336 0.003104 7.73094 4.76540 16.89167 0.010596 0.002406 -0.000252 3.98001 15.00149 16.89167 -0.010596 -0.002406 -0.000252 4.33009 14.80220 11.98747 0.034068 -0.008632 -0.001365 7.38086 4.96470 11.98747 -0.034068 0.008632 -0.001365 8.03353 16.02979 8.51164 -0.000304 0.004554 0.003478 3.67742 3.73710 8.51164 0.000304 -0.004554 0.003478 4.48845 3.95595 20.72708 0.018383 -0.009199 0.034042 7.22251 15.81095 20.72708 -0.018383 0.009199 0.034042 6.85724 6.03305 16.51732 0.004277 0.004697 -0.006731 4.85372 13.73385 16.51732 -0.004277 -0.004697 -0.006731 5.12520 13.53711 12.52506 -0.026132 0.011032 -0.018264 6.58576 6.22978 12.52506 0.026132 -0.011032 -0.018264 3.43563 18.24997 12.48410 -0.022738 -0.005625 -0.007375 8.27532 1.51693 12.48410 0.022738 0.005625 -0.007375 9.05540 0.85824 17.17091 -0.007923 0.021719 0.008447 2.65555 18.90866 17.17091 0.007923 -0.021719 0.008447 2.30814 8.18306 20.33886 0.032159 0.017565 0.009007 9.40281 11.58383 20.33886 -0.032159 -0.017565 0.009007 10.12173 10.71006 9.02917 -0.029672 -0.005628 -0.009534 1.58922 9.05684 9.02917 0.029672 0.005628 -0.009534 4.06932 19.55701 13.16116 -0.004553 -0.015774 -0.017174 7.64163 0.20989 13.16116 0.004553 0.015774 -0.017174 7.89610 1.57320 16.48825 0.031793 -0.000651 0.007213 3.81485 18.19370 16.48825 -0.031793 0.000651 0.007213 3.58403 8.95276 20.78141 -0.014743 -0.027100 -0.003739 8.12693 10.81413 20.78141 0.014743 0.027100 -0.003739 9.01028 11.45711 8.30886 -0.023128 -0.015549 0.007512 2.70067 8.30979 8.30886 0.023128 0.015549 0.007512 7.42185 18.88530 9.18539 0.018487 -0.014205 0.009148 4.28911 0.88160 9.18539 -0.018487 0.014205 0.009148 3.66969 1.60548 20.27112 0.022149 0.035251 -0.021147 8.04126 18.16141 20.27112 -0.022149 -0.035251 -0.021147 6.43837 8.95572 17.08956 0.012216 0.005627 -0.023818 5.27258 10.81118 17.08956 -0.012216 -0.005627 -0.023818 4.64504 11.11917 12.71291 0.008317 -0.033326 0.001814 7.06591 8.64773 12.71291 -0.008317 0.033326 0.001814 8.54702 18.46507 8.21012 0.007237 0.015128 0.018319 3.16393 1.30183 8.21012 -0.007237 -0.015128 0.018319 2.19037 1.21443 20.74357 0.004251 0.000223 0.001994 9.52058 18.55246 20.74357 -0.004251 -0.000223 0.001994 7.70119 8.49615 16.27727 -0.014694 0.018923 0.008521 4.00976 11.27075 16.27727 0.014694 -0.018923 0.008521 3.87696 9.80304 13.04863 0.008910 0.018732 0.016702 7.83399 9.96385 13.04863 -0.008910 -0.018732 0.016702 4.86980 16.05319 8.51821 0.008550 -0.000611 -0.020537 6.84116 3.71371 8.51821 -0.008550 0.000611 -0.020537 7.28145 4.08963 20.46291 -0.001926 -0.003452 -0.019259 4.42951 15.67727 20.46291 0.001926 0.003452 -0.019259 3.95233 6.04559 16.58906 -0.009641 0.001546 -0.004602 7.75863 13.72131 16.58906 0.009641 -0.001546 -0.004602 7.89015 13.82908 12.57179 0.006484 0.008108 -0.016898 3.82080 5.93781 12.57179 -0.006484 -0.008108 -0.016898 5.15997 16.92474 9.80492 -0.006008 0.040250 0.003556 6.55098 2.84216 9.80492 0.006008 -0.040250 0.003556 7.10371 2.80424 19.61855 0.012532 -0.018953 -0.014146 4.60724 16.96266 19.61855 -0.012532 0.018953 -0.014146 4.28346 6.99352 17.82372 -0.011040 -0.014559 -0.005515 7.42749 12.77338 17.82372 0.011040 0.014559 -0.005515 8.25493 12.85780 11.39145 -0.011357 0.012234 -0.016070 3.45602 6.90910 11.39145 0.011357 -0.012234 -0.016070 8.20973 5.92816 6.47245 0.006613 0.008848 0.004907 3.50123 13.83874 6.47245 -0.006613 -0.008848 0.004907 9.28427 15.92149 14.55209 0.008722 0.020100 0.006857 2.42668 3.84541 14.55209 -0.008722 -0.020100 0.006857 9.49560 6.79048 6.83981 -0.003712 -0.003711 -0.001904 2.21535 12.97642 6.83981 0.003712 0.003711 -0.001904 10.67172 16.66373 14.75097 -0.002287 0.005629 0.009085 1.03923 3.10317 14.75097 0.002287 -0.005629 0.009085 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000003 0.139393 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0938904017 eV energy without entropy= -1372.0938904017 energy(sigma->0) = -1372.09389040 d Force = 0.9065444E-03[ 0.340E-03, 0.147E-02] d Energy = 0.1080505E-02-0.174E-03 d Force =-0.1100364E+02[-0.110E+02,-0.110E+02] d Ewald =-0.1100364E+02-0.749E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3657832E-02 (-0.4812517E-01) number of electron 1119.9999903 magnetization augmentation part 70.0380971 magnetization free energy = -0.135021646734E+04 energy without entropy= -0.135021646734E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.9593183E-03 (-0.1176321E-02) number of electron 1119.9999903 magnetization augmentation part 70.0371631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0829 1.0829 free energy = -0.135021742666E+04 energy without entropy= -0.135021742666E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.9267491E-04 (-0.4333180E-04) number of electron 1119.9999903 magnetization augmentation part 70.0371631 magnetization free energy = -0.135021733399E+04 energy without entropy= -0.135021733399E+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 -39.5101 2 -39.5101 3 -38.0524 4 -38.0524 5 -39.1860 6 -39.1860 7 -37.6660 8 -37.6660 9 -37.9865 10 -37.9865 11 -37.2420 12 -37.2420 13 -36.9750 14 -36.9750 15 -38.5233 16 -38.5233 17 -41.7791 18 -43.8106 19 -43.3971 20 -41.8793 21 -42.3294 22 -42.3294 23 -41.1372 24 -41.1372 25 -42.1718 26 -42.1718 27 -41.0894 28 -41.0894 29 -40.9292 30 -40.9292 31 -42.6271 32 -42.6271 33 -98.1845 34 -98.1845 35 -97.3153 36 -97.3153 37 -96.4869 38 -96.4869 39 -98.9228 40 -98.9228 41 -98.2948 42 -98.2948 43 -96.3205 44 -96.3205 45 -96.9188 46 -96.9188 47 -98.1422 48 -98.1422 49 -97.1397 50 -97.1397 51 -96.3868 52 -96.3868 53 -96.6208 54 -96.6208 55 -95.9466 56 -95.9466 57 -95.8925 58 -95.8925 59 -95.7439 60 -95.7439 61 -94.3860 62 -94.3860 63 -97.2973 64 -97.2973 65 -77.7934 66 -77.7934 67 -76.1763 68 -76.1763 69 -76.4559 70 -76.4559 71 -77.8988 72 -77.8988 73 -77.8687 74 -77.8687 75 -76.7819 76 -76.7819 77 -76.3760 78 -76.3760 79 -78.3483 80 -78.3483 81 -77.6532 82 -77.6532 83 -76.8269 84 -76.8269 85 -76.1235 86 -76.1235 87 -78.4424 88 -78.4424 89 -77.6584 90 -77.6584 91 -76.9724 92 -76.9724 93 -75.6901 94 -75.6901 95 -78.6950 96 -78.6950 97 -78.1429 98 -78.1429 99 -75.6796 100 -75.6796 101 -76.6905 102 -76.6905 103 -77.6681 104 -77.6681 105 -77.8871 106 -77.8871 107 -76.1894 108 -76.1894 109 -76.5212 110 -76.5212 111 -77.8441 112 -77.8441 113 -77.7888 114 -77.7888 115 -76.9072 116 -76.9072 117 -76.1947 118 -76.1947 119 -78.4873 120 -78.4873 121 -77.6831 122 -77.6831 123 -75.7401 124 -75.7401 125 -76.2702 126 -76.2702 127 -77.4773 128 -77.4773 129 -79.6615 130 -79.6615 131 -78.3432 132 -78.3432 133 -79.3273 134 -79.3273 135 -77.7008 136 -77.7008 137 -78.8260 138 -78.8260 139 -77.0738 140 -77.0738 141 -77.5943 142 -77.5943 143 -77.8673 144 -77.8673 145 -77.3198 146 -77.3198 147 -77.5959 148 -77.5959 149 -76.0921 150 -76.0921 151 -78.9865 152 -78.9865 153 -78.4193 154 -78.4193 155 -76.8405 156 -76.8405 157 -77.7731 158 -77.7731 159 -77.8609 160 -77.8609 161 -78.5300 162 -78.5300 163 -77.3671 164 -77.3671 165 -77.2078 166 -77.2078 167 -78.0608 168 -78.0608 169 -78.8902 170 -78.8902 171 -77.6602 172 -77.6602 173 -42.7143 174 -42.7143 175 -41.7044 176 -41.7044 177 -43.2985 178 -43.2985 179 -41.5906 180 -41.5906 181 -42.2145 182 -42.2145 183 -40.6690 184 -40.6690 185 -42.8755 186 -42.8755 187 -41.0724 188 -41.0724 189 -42.3802 190 -42.3802 191 -39.5184 192 -39.5184 193 -40.7709 194 -40.7709 195 -40.8784 196 -40.8784 197 -42.0820 198 -42.0820 199 -41.1682 200 -41.1682 201 -41.3492 202 -41.3492 203 -41.2010 204 -41.2010 205 -40.7836 206 -40.7836 207 -40.8385 208 -40.8385 209 -39.3672 210 -39.3672 211 -42.5533 212 -42.5533 213 -40.6509 214 -40.6509 215 -41.1073 216 -41.1073 217 -39.5151 218 -39.5151 219 -42.3780 220 -42.3780 221 -42.1230 222 -42.1230 223 -40.8972 224 -40.8972 225 -41.1212 226 -41.1212 227 -41.4750 228 -41.4750 229 -41.8425 230 -41.8425 231 -39.7377 232 -39.7377 233 -41.4559 234 -41.4559 235 -41.0832 236 -41.0832 237 -42.1089 238 -42.1089 239 -41.4684 240 -41.4684 241 -40.9243 242 -40.9243 243 -41.3435 244 -41.3435 245 -41.8726 246 -41.8726 247 -40.1672 248 -40.1672 249 -40.3528 250 -40.3528 251 -41.4420 252 -41.4420 253 -42.4019 254 -42.4019 255 -41.2601 256 -41.2601 257 -42.4012 258 -42.4012 259 -40.9631 260 -40.9631 E-fermi : -1.6316 XC(G=0): -5.0636 alpha+bet : -4.2727 Fermi energy: -1.6315834594 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2288 2.00000 2 -32.2288 2.00000 3 -31.9226 2.00000 4 -31.9226 2.00000 5 -31.2533 2.00000 6 -31.2533 2.00000 7 -30.7688 2.00000 8 -30.7688 2.00000 9 -30.7211 2.00000 10 -30.7211 2.00000 11 -30.4007 2.00000 12 -30.4007 2.00000 13 -29.9652 2.00000 14 -29.9652 2.00000 15 -29.7073 2.00000 16 -29.7073 2.00000 17 -27.3807 2.00000 18 -27.3373 2.00000 19 -26.7111 2.00000 20 -26.6654 2.00000 21 -26.6189 2.00000 22 -26.5707 2.00000 23 -26.5591 2.00000 24 -26.4996 2.00000 25 -25.7496 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2.00000 76 -22.3260 2.00000 77 -22.3249 2.00000 78 -22.3104 2.00000 79 -22.2943 2.00000 80 -22.2839 2.00000 81 -22.2728 2.00000 82 -22.2472 2.00000 83 -22.2448 2.00000 84 -22.2390 2.00000 85 -22.2371 2.00000 86 -22.2089 2.00000 87 -22.1039 2.00000 88 -22.0736 2.00000 89 -22.0501 2.00000 90 -22.0491 2.00000 91 -21.8756 2.00000 92 -21.8752 2.00000 93 -21.8537 2.00000 94 -21.8131 2.00000 95 -21.6352 2.00000 96 -21.6310 2.00000 97 -21.6103 2.00000 98 -21.5552 2.00000 99 -21.5067 2.00000 100 -21.4846 2.00000 101 -21.4809 2.00000 102 -21.4728 2.00000 103 -21.4360 2.00000 104 -21.4062 2.00000 105 -21.1813 2.00000 106 -21.1762 2.00000 107 -21.1134 2.00000 108 -21.0912 2.00000 109 -21.0088 2.00000 110 -20.9560 2.00000 111 -20.9218 2.00000 112 -20.8695 2.00000 113 -20.6937 2.00000 114 -20.6448 2.00000 115 -20.5933 2.00000 116 -20.5759 2.00000 117 -20.5675 2.00000 118 -20.5494 2.00000 119 -20.5439 2.00000 120 -20.5255 2.00000 121 -20.4881 2.00000 122 -20.4341 2.00000 123 -20.4313 2.00000 124 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-0.019445 5.22259 16.01270 9.43687 0.010312 0.008188 0.019944 6.48836 3.75420 9.43687 -0.010312 -0.008188 0.019944 6.67308 3.69059 19.82009 -0.009783 -0.004585 0.010570 5.03787 16.07631 19.82009 0.009783 0.004585 0.010570 4.18384 6.04218 17.54269 -0.006033 -0.001133 -0.015054 7.52711 13.72472 17.54269 0.006033 0.001133 -0.015054 7.83791 13.73679 11.57885 0.004216 -0.000845 -0.000743 3.87304 6.03011 11.57885 -0.004216 0.000845 -0.000743 8.51057 6.83093 6.74893 0.002722 0.000643 0.023424 3.20038 12.93597 6.74893 -0.002722 -0.000643 0.023424 9.79237 16.72998 14.28952 0.014463 0.011058 -0.000103 1.91859 3.03691 14.28952 -0.014463 -0.011058 -0.000103 3.98975 18.08322 6.24418 -0.006477 -0.009082 -0.008430 7.72120 1.68367 6.24418 0.006477 0.009082 -0.008430 3.13102 8.13107 14.50226 0.022278 0.009870 -0.023569 8.57994 11.63583 14.50226 -0.022278 -0.009870 -0.023569 4.61445 19.51588 6.44064 -0.010135 0.014371 -0.019420 7.09651 0.25102 6.44064 0.010135 -0.014371 -0.019420 3.53924 9.42110 15.28126 0.015404 -0.012103 -0.005005 8.17171 10.34579 15.28126 -0.015404 0.012103 -0.005005 7.96118 8.35667 6.40364 -0.011499 0.000635 -0.006339 3.74977 11.41023 6.40364 0.011499 -0.000635 -0.006339 9.20560 18.25232 14.46109 -0.006050 -0.002163 0.022439 2.50536 1.51458 14.46109 0.006050 0.002163 0.022439 8.35462 9.76096 6.97500 -0.012883 0.007119 0.004724 3.35633 10.00593 6.97500 0.012883 -0.007119 0.004724 9.43641 19.53000 15.36920 -0.020158 0.032428 -0.001303 2.27454 0.23690 15.36920 0.020158 -0.032428 -0.001303 8.72881 14.66561 8.87686 0.000295 0.000894 0.002551 2.98214 5.10129 8.87686 -0.000295 -0.000894 0.002551 3.31923 4.94262 20.26787 0.005998 -0.002235 0.001768 8.39173 14.82428 20.26787 -0.005998 0.002235 0.001768 7.73096 4.76577 16.89179 0.003925 0.008316 0.003209 3.97999 15.00113 16.89179 -0.003925 -0.008316 0.003209 4.33084 14.80186 11.98753 0.011933 0.015421 0.010201 7.38011 4.96503 11.98753 -0.011933 -0.015421 0.010201 8.03337 16.02997 8.51181 -0.000184 0.011007 -0.003071 3.67758 3.73693 8.51181 0.000184 -0.011007 -0.003071 4.48946 3.95588 20.72755 0.005082 -0.000180 0.009849 7.22150 15.81102 20.72755 -0.005082 0.000180 0.009849 6.85768 6.03352 16.51706 0.001767 0.010209 -0.012122 4.85327 13.73338 16.51706 -0.001767 -0.010209 -0.012122 5.12461 13.53721 12.52449 -0.019330 -0.010412 0.017935 6.58634 6.22969 12.52449 0.019330 0.010412 0.017935 3.43499 18.25005 12.48359 -0.018908 0.005869 -0.007396 8.27596 1.51685 12.48359 0.018908 -0.005869 -0.007396 9.05674 0.85733 17.17323 -0.007917 0.020805 0.007984 2.65421 18.90957 17.17323 0.007917 -0.020805 0.007984 2.30863 8.18273 20.33858 0.024251 0.012588 0.007553 9.40232 11.58417 20.33858 -0.024251 -0.012588 0.007553 10.12139 10.71049 9.02871 -0.013443 -0.001279 -0.001512 1.58956 9.05640 9.02871 0.013443 0.001279 -0.001512 4.07002 19.55669 13.16075 0.001770 -0.010980 0.000810 7.64093 0.21021 13.16075 -0.001770 0.010980 0.000810 7.90147 1.57496 16.48797 0.024947 0.008742 0.004965 3.80948 18.19194 16.48797 -0.024947 -0.008742 0.004965 3.58389 8.95161 20.78126 -0.009688 -0.022310 -0.001629 8.12706 10.81528 20.78126 0.009688 0.022310 -0.001629 9.00914 11.45690 8.30911 -0.023048 -0.008761 0.007071 2.70181 8.31000 8.30911 0.023048 0.008761 0.007071 7.42192 18.88418 9.18647 0.000664 -0.016988 0.014656 4.28903 0.88272 9.18647 -0.000664 0.016988 0.014656 3.66966 1.60657 20.27029 0.003912 0.008074 -0.022542 8.04129 18.16033 20.27029 -0.003912 -0.008074 -0.022542 6.43805 8.95623 17.08920 -0.000736 -0.007625 -0.018787 5.27290 10.81067 17.08920 0.000736 0.007625 -0.018787 4.64509 11.11894 12.71266 0.021177 -0.000850 0.013088 7.06586 8.64796 12.71266 -0.021177 0.000850 0.013088 8.54619 18.46490 8.21072 0.013478 0.000778 0.002996 3.16476 1.30200 8.21072 -0.013478 -0.000778 0.002996 2.19062 1.21482 20.74296 0.007332 -0.006250 -0.002300 9.52033 18.55207 20.74296 -0.007332 0.006250 -0.002300 7.70108 8.49676 16.27621 -0.015048 0.005898 0.005829 4.00987 11.27014 16.27621 0.015048 -0.005898 0.005829 3.87775 9.80330 13.04879 0.013249 0.025267 0.002049 7.83320 9.96360 13.04879 -0.013249 -0.025267 0.002049 4.87038 16.05300 8.51799 0.013289 -0.004006 -0.006982 6.84057 3.71390 8.51799 -0.013289 0.004006 -0.006982 7.28244 4.08927 20.46179 0.000347 0.001654 -0.014754 4.42851 15.67763 20.46179 -0.000347 -0.001654 -0.014754 3.95223 6.04532 16.58852 -0.007271 0.003107 0.006199 7.75872 13.72158 16.58852 0.007271 -0.003107 0.006199 7.89019 13.82958 12.57155 0.008652 0.004718 -0.004716 3.82076 5.93732 12.57155 -0.008652 -0.004718 -0.004716 5.16076 16.92570 9.80448 -0.001321 -0.005530 -0.010135 6.55019 2.84120 9.80448 0.001321 0.005530 -0.010135 7.10368 2.80394 19.61843 0.004733 -0.011401 -0.014138 4.60727 16.96296 19.61843 -0.004733 0.011401 -0.014138 4.28264 6.99304 17.82374 -0.009434 -0.000376 -0.003516 7.42831 12.77385 17.82374 0.009434 0.000376 -0.003516 8.25484 12.85816 11.39088 -0.005021 -0.001325 -0.013149 3.45611 6.90873 11.39088 0.005021 0.001325 -0.013149 8.20963 5.92823 6.47253 0.006377 0.000279 0.003463 3.50132 13.83867 6.47253 -0.006377 -0.000279 0.003463 9.28432 15.92227 14.55230 0.000858 0.008894 0.010392 2.42663 3.84463 14.55230 -0.000858 -0.008894 0.010392 9.49559 6.79065 6.84016 -0.009762 -0.006433 -0.002566 2.21536 12.97625 6.84016 0.009762 0.006433 -0.002566 10.67175 16.66366 14.75164 -0.003954 0.006438 0.006690 1.03920 3.10324 14.75164 0.003954 -0.006438 0.006690 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000003 0.131591 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0975978451 eV energy without entropy= -1372.0975978451 energy(sigma->0) = -1372.09759785 d Force = 0.3601425E-02[ 0.239E-02, 0.481E-02] d Energy = 0.3707443E-02-0.106E-03 d Force =-0.1317099E+02[-0.132E+02,-0.132E+02] d Ewald =-0.1317099E+02 0.563E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003707 1 .order -0.003601 -0.004810 -0.002393 (g-gl).g = 0.866E-02 g.g = 0.124E-01 gl.gl = 0.196E-01 g(Force) = 0.124E-01 g(Stress)= 0.000E+00 ortho = 0.173E-02 gamma = 0.44133 trial = 0.36504 opt step = 0.72641 (harmonic = 0.72641) maximal distance =0.01069385 next E = -1372.098676 (d E = -0.00479) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1208194E-02 (-0.4691276E-01) number of electron 1119.9999898 magnetization augmentation part 70.0411965 magnetization free energy = -0.135021863486E+04 energy without entropy= -0.135021863486E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.8749768E-03 (-0.1116010E-02) number of electron 1119.9999898 magnetization augmentation part 70.0401456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1530 1.1530 free energy = -0.135021950983E+04 energy without entropy= -0.135021950983E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.9021469E-04 (-0.4603514E-04) number of electron 1119.9999898 magnetization augmentation part 70.0401456 magnetization free energy = -0.135021941962E+04 energy without entropy= -0.135021941962E+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 -39.5117 2 -39.5117 3 -38.0519 4 -38.0519 5 -39.1866 6 -39.1866 7 -37.6653 8 -37.6653 9 -37.9878 10 -37.9878 11 -37.2428 12 -37.2428 13 -36.9743 14 -36.9743 15 -38.5225 16 -38.5225 17 -41.7809 18 -43.8116 19 -43.3991 20 -41.8814 21 -42.3334 22 -42.3334 23 -41.1367 24 -41.1367 25 -42.1691 26 -42.1691 27 -41.0887 28 -41.0887 29 -40.9285 30 -40.9285 31 -42.6269 32 -42.6269 33 -98.1849 34 -98.1849 35 -97.3142 36 -97.3142 37 -96.4798 38 -96.4798 39 -98.9221 40 -98.9221 41 -98.2923 42 -98.2923 43 -96.3248 44 -96.3248 45 -96.9172 46 -96.9172 47 -98.1422 48 -98.1422 49 -97.1391 50 -97.1391 51 -96.3875 52 -96.3875 53 -96.6204 54 -96.6204 55 -95.9441 56 -95.9441 57 -95.8902 58 -95.8902 59 -95.7481 60 -95.7481 61 -94.3862 62 -94.3862 63 -97.2985 64 -97.2985 65 -77.7908 66 -77.7908 67 -76.1797 68 -76.1797 69 -76.4541 70 -76.4541 71 -77.8982 72 -77.8982 73 -77.8629 74 -77.8629 75 -76.7753 76 -76.7753 77 -76.3686 78 -76.3686 79 -78.3464 80 -78.3464 81 -77.6553 82 -77.6553 83 -76.8227 84 -76.8227 85 -76.1185 86 -76.1185 87 -78.4383 88 -78.4383 89 -77.6581 90 -77.6581 91 -76.9757 92 -76.9757 93 -75.6883 94 -75.6883 95 -78.6942 96 -78.6942 97 -78.1510 98 -78.1510 99 -75.6756 100 -75.6756 101 -76.6852 102 -76.6852 103 -77.6682 104 -77.6682 105 -77.8803 106 -77.8803 107 -76.1965 108 -76.1965 109 -76.5239 110 -76.5239 111 -77.8422 112 -77.8422 113 -77.7946 114 -77.7946 115 -76.9114 116 -76.9114 117 -76.1893 118 -76.1893 119 -78.4941 120 -78.4941 121 -77.6745 122 -77.6745 123 -75.7470 124 -75.7470 125 -76.2691 126 -76.2691 127 -77.4820 128 -77.4820 129 -79.6629 130 -79.6629 131 -78.3461 132 -78.3461 133 -79.3299 134 -79.3299 135 -77.7005 136 -77.7005 137 -78.8288 138 -78.8288 139 -77.0726 140 -77.0726 141 -77.5930 142 -77.5930 143 -77.8715 144 -77.8715 145 -77.3188 146 -77.3188 147 -77.5937 148 -77.5937 149 -76.0949 150 -76.0949 151 -78.9899 152 -78.9899 153 -78.4151 154 -78.4151 155 -76.8365 156 -76.8365 157 -77.7688 158 -77.7688 159 -77.8639 160 -77.8639 161 -78.5275 162 -78.5275 163 -77.3646 164 -77.3646 165 -77.2087 166 -77.2087 167 -78.0654 168 -78.0654 169 -78.8903 170 -78.8903 171 -77.6636 172 -77.6636 173 -42.7141 174 -42.7141 175 -41.7031 176 -41.7031 177 -43.2974 178 -43.2974 179 -41.5978 180 -41.5978 181 -42.2177 182 -42.2177 183 -40.6631 184 -40.6631 185 -42.8791 186 -42.8791 187 -41.0648 188 -41.0648 189 -42.3792 190 -42.3792 191 -39.5155 192 -39.5155 193 -40.7683 194 -40.7683 195 -40.8927 196 -40.8927 197 -42.0868 198 -42.0868 199 -41.1591 200 -41.1591 201 -41.3487 202 -41.3487 203 -41.2164 204 -41.2164 205 -40.7795 206 -40.7795 207 -40.8358 208 -40.8358 209 -39.3709 210 -39.3709 211 -42.5610 212 -42.5610 213 -40.6548 214 -40.6548 215 -41.1051 216 -41.1051 217 -39.5179 218 -39.5179 219 -42.3841 220 -42.3841 221 -42.1216 222 -42.1216 223 -40.8846 224 -40.8846 225 -41.1232 226 -41.1232 227 -41.4869 228 -41.4869 229 -41.8463 230 -41.8463 231 -39.7306 232 -39.7306 233 -41.4555 234 -41.4555 235 -41.0808 236 -41.0808 237 -42.1026 238 -42.1026 239 -41.4674 240 -41.4674 241 -40.9216 242 -40.9216 243 -41.3504 244 -41.3504 245 -41.8559 246 -41.8559 247 -40.1640 248 -40.1640 249 -40.3574 250 -40.3574 251 -41.4498 252 -41.4498 253 -42.4044 254 -42.4044 255 -41.2669 256 -41.2669 257 -42.4002 258 -42.4002 259 -40.9654 260 -40.9654 E-fermi : -1.6308 XC(G=0): -5.0635 alpha+bet : -4.2727 Fermi energy: -1.6307808529 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2304 2.00000 2 -32.2304 2.00000 3 -31.9232 2.00000 4 -31.9232 2.00000 5 -31.2525 2.00000 6 -31.2525 2.00000 7 -30.7684 2.00000 8 -30.7684 2.00000 9 -30.7224 2.00000 10 -30.7224 2.00000 11 -30.4001 2.00000 12 -30.4001 2.00000 13 -29.9661 2.00000 14 -29.9661 2.00000 15 -29.7067 2.00000 16 -29.7067 2.00000 17 -27.3842 2.00000 18 -27.3410 2.00000 19 -26.7079 2.00000 20 -26.6622 2.00000 21 -26.6188 2.00000 22 -26.5746 2.00000 23 -26.5592 2.00000 24 -26.5037 2.00000 25 -25.7494 2.00000 26 -25.6821 2.00000 27 -25.3264 2.00000 28 -25.2536 2.00000 29 -24.8598 2.00000 30 -24.7993 2.00000 31 -24.7062 2.00000 32 -24.6571 2.00000 33 -24.2242 2.00000 34 -24.2009 2.00000 35 -24.0284 2.00000 36 -23.9959 2.00000 37 -23.7302 2.00000 38 -23.6055 2.00000 39 -23.4677 2.00000 40 -23.4658 2.00000 41 -23.3945 2.00000 42 -23.3837 2.00000 43 -23.2612 2.00000 44 -23.2264 2.00000 45 -23.2114 2.00000 46 -23.1801 2.00000 47 -23.1687 2.00000 48 -23.1271 2.00000 49 -23.1165 2.00000 50 -23.0537 2.00000 51 -23.0505 2.00000 52 -23.0398 2.00000 53 -23.0206 2.00000 54 -23.0028 2.00000 55 -22.7815 2.00000 56 -22.7785 2.00000 57 -22.5920 2.00000 58 -22.5729 2.00000 59 -22.5699 2.00000 60 -22.5470 2.00000 61 -22.5286 2.00000 62 -22.5023 2.00000 63 -22.4970 2.00000 64 -22.4948 2.00000 65 -22.4831 2.00000 66 -22.4385 2.00000 67 -22.4372 2.00000 68 -22.4215 2.00000 69 -22.4138 2.00000 70 -22.3966 2.00000 71 -22.3876 2.00000 72 -22.3858 2.00000 73 -22.3660 2.00000 74 -22.3536 2.00000 75 -22.3451 2.00000 76 -22.3266 2.00000 77 -22.3264 2.00000 78 -22.3148 2.00000 79 -22.2915 2.00000 80 -22.2886 2.00000 81 -22.2762 2.00000 82 -22.2466 2.00000 83 -22.2436 2.00000 84 -22.2385 2.00000 85 -22.2370 2.00000 86 -22.2142 2.00000 87 -22.1051 2.00000 88 -22.0739 2.00000 89 -22.0479 2.00000 90 -22.0469 2.00000 91 -21.8763 2.00000 92 -21.8759 2.00000 93 -21.8523 2.00000 94 -21.8117 2.00000 95 -21.6300 2.00000 96 -21.6261 2.00000 97 -21.6077 2.00000 98 -21.5502 2.00000 99 -21.5009 2.00000 100 -21.4830 2.00000 101 -21.4771 2.00000 102 -21.4685 2.00000 103 -21.4350 2.00000 104 -21.4130 2.00000 105 -21.1842 2.00000 106 -21.1739 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19.16415 8.86691 0.004442 0.016304 0.005967 3.40490 0.60275 8.86691 -0.004442 -0.016304 0.005967 3.04217 0.86675 20.32676 0.031916 0.042490 0.005344 8.66879 18.90014 20.32676 -0.031916 -0.042490 0.005344 7.30406 9.27033 16.72542 0.015160 0.035002 0.004564 4.40689 10.49657 16.72542 -0.015160 -0.035002 0.004564 4.30397 10.29896 12.29519 -0.045460 -0.036111 -0.014921 7.40698 9.46794 12.29519 0.045460 0.036111 -0.014921 5.22307 16.01208 9.43707 -0.000865 0.058000 0.015869 6.48788 3.75482 9.43707 0.000865 -0.058000 0.015869 6.67280 3.69039 19.82024 -0.007276 -0.014567 0.000908 5.03815 16.07651 19.82024 0.007276 0.014567 0.000908 4.18364 6.04217 17.54245 -0.011371 -0.020004 -0.028815 7.52731 13.72473 17.54245 0.011371 0.020004 -0.028815 7.83801 13.73665 11.57901 -0.004859 0.018723 -0.017134 3.87294 6.03025 11.57901 0.004859 -0.018723 -0.017134 8.51032 6.83043 6.75018 0.008463 0.018953 0.021057 3.20063 12.93647 6.75018 -0.008463 -0.018953 0.021057 9.79262 16.73016 14.28965 0.025188 0.025393 0.000627 1.91833 3.03674 14.28965 -0.025188 -0.025393 0.000627 3.98993 18.08344 6.24374 -0.008070 -0.006170 -0.007820 7.72103 1.68345 6.24374 0.008070 0.006170 -0.007820 3.13094 8.13083 14.50048 0.022359 0.023154 -0.022269 8.58001 11.63607 14.50048 -0.022359 -0.023154 -0.022269 4.61436 19.51662 6.43885 -0.018549 0.010443 -0.021230 7.09659 0.25027 6.43885 0.018549 -0.010443 -0.021230 3.53890 9.42025 15.28084 0.023966 -0.007156 0.010844 8.17205 10.34665 15.28084 -0.023966 0.007156 0.010844 7.96104 8.35697 6.40399 -0.009383 0.000189 -0.003492 3.74991 11.40992 6.40399 0.009383 -0.000189 -0.003492 9.20643 18.25276 14.46264 -0.013129 0.018509 0.017874 2.50452 1.51413 14.46264 0.013129 -0.018509 0.017874 8.35457 9.76133 6.97584 -0.008811 0.007055 0.008481 3.35638 10.00557 6.97584 0.008811 -0.007055 0.008481 9.43662 19.53163 15.36970 -0.033421 0.026879 -0.025644 2.27433 0.23527 15.36970 0.033421 -0.026879 -0.025644 8.72899 14.66572 8.87672 -0.006673 0.010558 0.005738 2.98197 5.10118 8.87672 0.006673 -0.010558 0.005738 3.31960 4.94226 20.26742 0.011224 -0.009159 0.000257 8.39136 14.82464 20.26742 -0.011224 0.009159 0.000257 7.73098 4.76613 16.89191 -0.003309 0.014773 0.006629 3.97997 15.00077 16.89191 0.003309 -0.014773 0.006629 4.33158 14.80153 11.98758 -0.010350 0.039882 0.021766 7.37937 4.96537 11.98758 0.010350 -0.039882 0.021766 8.03322 16.03015 8.51197 -0.000142 0.017714 -0.009897 3.67774 3.73675 8.51197 0.000142 -0.017714 -0.009897 4.49045 3.95581 20.72802 -0.008523 0.008898 -0.014448 7.22050 15.81109 20.72802 0.008523 -0.008898 -0.014448 6.85813 6.03398 16.51680 -0.000782 0.015429 -0.017309 4.85282 13.73292 16.51680 0.000782 -0.015429 -0.017309 5.12403 13.53730 12.52391 -0.012586 -0.032439 0.054441 6.58692 6.22960 12.52391 0.012586 0.032439 0.054441 3.43436 18.25013 12.48308 -0.014911 0.017384 -0.007642 8.27660 1.51677 12.48308 0.014911 -0.017384 -0.007642 9.05807 0.85643 17.17552 -0.007770 0.020151 0.007252 2.65288 18.91047 17.17552 0.007770 -0.020151 0.007252 2.30911 8.18240 20.33830 0.016724 0.008315 0.005912 9.40184 11.58449 20.33830 -0.016724 -0.008315 0.005912 10.12105 10.71092 9.02826 0.002918 0.003004 0.006648 1.58990 9.05597 9.02826 -0.002918 -0.003004 0.006648 4.07071 19.55637 13.16033 0.008520 -0.005968 0.019192 7.64024 0.21053 13.16033 -0.008520 0.005968 0.019192 7.90679 1.57669 16.48769 0.017804 0.017451 0.002761 3.80416 18.19020 16.48769 -0.017804 -0.017451 0.002761 3.58376 8.95047 20.78111 -0.003616 -0.017647 0.000253 8.12719 10.81642 20.78111 0.003616 0.017647 0.000253 9.00801 11.45669 8.30936 -0.023132 -0.002363 0.006767 2.70295 8.31021 8.30936 0.023132 0.002363 0.006767 7.42199 18.88308 9.18755 -0.016945 -0.019366 0.020133 4.28896 0.88382 9.18755 0.016945 0.019366 0.020133 3.66964 1.60764 20.26946 -0.014202 -0.019359 -0.024236 8.04131 18.15925 20.26946 0.014202 0.019359 -0.024236 6.43774 8.95672 17.08884 -0.014166 -0.020598 -0.013400 5.27321 10.81017 17.08884 0.014166 0.020598 -0.013400 4.64514 11.11871 12.71241 0.034248 0.031812 0.024450 7.06581 8.64818 12.71241 -0.034248 -0.031812 0.024450 8.54537 18.46473 8.21132 0.019395 -0.013563 -0.012421 3.16559 1.30217 8.21132 -0.019395 0.013563 -0.012421 2.19088 1.21521 20.74236 0.010792 -0.012892 -0.006588 9.52008 18.55169 20.74236 -0.010792 0.012892 -0.006588 7.70097 8.49736 16.27516 -0.015468 -0.007039 0.003199 4.00999 11.26953 16.27516 0.015468 0.007039 0.003199 3.87853 9.80355 13.04896 0.017548 0.032256 -0.013124 7.83243 9.96335 13.04896 -0.017548 -0.032256 -0.013124 4.87096 16.05281 8.51777 0.018081 -0.007530 0.006660 6.83999 3.71409 8.51777 -0.018081 0.007530 0.006660 7.28342 4.08892 20.46067 0.002510 0.006915 -0.010149 4.42753 15.67798 20.46067 -0.002510 -0.006915 -0.010149 3.95213 6.04506 16.58798 -0.004764 0.004860 0.017033 7.75882 13.72184 16.58798 0.004764 -0.004860 0.017033 7.89023 13.83007 12.57131 0.010808 0.001262 0.007383 3.82072 5.93683 12.57131 -0.010808 -0.001262 0.007383 5.16154 16.92665 9.80404 0.002959 -0.050739 -0.023506 6.54941 2.84025 9.80404 -0.002959 0.050739 -0.023506 7.10365 2.80365 19.61831 -0.003709 -0.003636 -0.013958 4.60730 16.96325 19.61831 0.003709 0.003636 -0.013958 4.28183 6.99258 17.82377 -0.007039 0.015287 -0.001115 7.42913 12.77432 17.82377 0.007039 -0.015287 -0.001115 8.25475 12.85852 11.39031 0.001561 -0.015629 -0.010597 3.45620 6.90837 11.39031 -0.001561 0.015629 -0.010597 8.20953 5.92829 6.47261 0.006157 -0.008230 0.001934 3.50142 13.83861 6.47261 -0.006157 0.008230 0.001934 9.28437 15.92304 14.55251 -0.007078 -0.002576 0.013898 2.42659 3.84386 14.55251 0.007078 0.002576 0.013898 9.49558 6.79082 6.84050 -0.015917 -0.009162 -0.003261 2.21537 12.97608 6.84050 0.015917 0.009162 -0.003261 10.67178 16.66359 14.75231 -0.005568 0.007192 0.004133 1.03917 3.10330 14.75231 0.005568 -0.007192 0.004133 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000003 0.162178 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0988033389 eV energy without entropy= -1372.0988033389 energy(sigma->0) = -1372.09880334 d Force = 0.1148075E-02[-0.726E-04, 0.237E-02] d Energy = 0.1205494E-02-0.574E-04 d Force =-0.1304193E+02[-0.130E+02,-0.130E+02] d Ewald =-0.1304193E+02 0.134E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2597853E-02 (-0.3620486E-01) number of electron 1119.9999897 magnetization augmentation part 70.0417182 magnetization free energy = -0.135022210768E+04 energy without entropy= -0.135022210768E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.6936714E-03 (-0.8454324E-03) number of electron 1119.9999897 magnetization augmentation part 70.0413192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0433 1.0433 free energy = -0.135022280136E+04 energy without entropy= -0.135022280136E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.5377621E-04 (-0.2798289E-04) number of electron 1119.9999897 magnetization augmentation part 70.0413192 magnetization free energy = -0.135022274758E+04 energy without entropy= -0.135022274758E+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 -39.5124 2 -39.5124 3 -38.0504 4 -38.0504 5 -39.1862 6 -39.1862 7 -37.6647 8 -37.6647 9 -37.9878 10 -37.9878 11 -37.2440 12 -37.2440 13 -36.9746 14 -36.9746 15 -38.5211 16 -38.5211 17 -41.7812 18 -43.8127 19 -43.3965 20 -41.8831 21 -42.3327 22 -42.3327 23 -41.1360 24 -41.1360 25 -42.1668 26 -42.1668 27 -41.0898 28 -41.0898 29 -40.9262 30 -40.9262 31 -42.6274 32 -42.6274 33 -98.1844 34 -98.1844 35 -97.3137 36 -97.3137 37 -96.4749 38 -96.4749 39 -98.9222 40 -98.9222 41 -98.2891 42 -98.2891 43 -96.3290 44 -96.3290 45 -96.9154 46 -96.9154 47 -98.1428 48 -98.1428 49 -97.1389 50 -97.1389 51 -96.3872 52 -96.3872 53 -96.6201 54 -96.6201 55 -95.9448 56 -95.9448 57 -95.8889 58 -95.8889 59 -95.7507 60 -95.7507 61 -94.3869 62 -94.3869 63 -97.2988 64 -97.2988 65 -77.7841 66 -77.7841 67 -76.1808 68 -76.1808 69 -76.4542 70 -76.4542 71 -77.9002 72 -77.9002 73 -77.8639 74 -77.8639 75 -76.7806 76 -76.7806 77 -76.3690 78 -76.3690 79 -78.3463 80 -78.3463 81 -77.6535 82 -77.6535 83 -76.8221 84 -76.8221 85 -76.1127 86 -76.1127 87 -78.4415 88 -78.4415 89 -77.6574 90 -77.6574 91 -76.9723 92 -76.9723 93 -75.6793 94 -75.6793 95 -78.6952 96 -78.6952 97 -78.1451 98 -78.1451 99 -75.6863 100 -75.6863 101 -76.6796 102 -76.6796 103 -77.6684 104 -77.6684 105 -77.8808 106 -77.8808 107 -76.1955 108 -76.1955 109 -76.5171 110 -76.5171 111 -77.8447 112 -77.8447 113 -77.7929 114 -77.7929 115 -76.9094 116 -76.9094 117 -76.1892 118 -76.1892 119 -78.4911 120 -78.4911 121 -77.6737 122 -77.6737 123 -75.7513 124 -75.7513 125 -76.2735 126 -76.2735 127 -77.4806 128 -77.4806 129 -79.6625 130 -79.6625 131 -78.3465 132 -78.3465 133 -79.3322 134 -79.3322 135 -77.7002 136 -77.7002 137 -78.8290 138 -78.8290 139 -77.0716 140 -77.0716 141 -77.5921 142 -77.5921 143 -77.8708 144 -77.8708 145 -77.3177 146 -77.3177 147 -77.5908 148 -77.5908 149 -76.0967 150 -76.0967 151 -78.9937 152 -78.9937 153 -78.4106 154 -78.4106 155 -76.8362 156 -76.8362 157 -77.7658 158 -77.7658 159 -77.8675 160 -77.8675 161 -78.5259 162 -78.5259 163 -77.3624 164 -77.3624 165 -77.2089 166 -77.2089 167 -78.0669 168 -78.0669 169 -78.8906 170 -78.8906 171 -77.6649 172 -77.6649 173 -42.7123 174 -42.7123 175 -41.7080 176 -41.7080 177 -43.2981 178 -43.2981 179 -41.5953 180 -41.5953 181 -42.2204 182 -42.2204 183 -40.6625 184 -40.6625 185 -42.8817 186 -42.8817 187 -41.0680 188 -41.0680 189 -42.3802 190 -42.3802 191 -39.5143 192 -39.5143 193 -40.7684 194 -40.7684 195 -40.8908 196 -40.8908 197 -42.0844 198 -42.0844 199 -41.1605 200 -41.1605 201 -41.3445 202 -41.3445 203 -41.2113 204 -41.2113 205 -40.7829 206 -40.7829 207 -40.8333 208 -40.8333 209 -39.3742 210 -39.3742 211 -42.5619 212 -42.5619 213 -40.6514 214 -40.6514 215 -41.1001 216 -41.1001 217 -39.5194 218 -39.5194 219 -42.3882 220 -42.3882 221 -42.1150 222 -42.1150 223 -40.8880 224 -40.8880 225 -41.1200 226 -41.1200 227 -41.4826 228 -41.4826 229 -41.8423 230 -41.8423 231 -39.7301 232 -39.7301 233 -41.4515 234 -41.4515 235 -41.0870 236 -41.0870 237 -42.0983 238 -42.0983 239 -41.4654 240 -41.4654 241 -40.9256 242 -40.9256 243 -41.3516 244 -41.3516 245 -41.8602 246 -41.8602 247 -40.1615 248 -40.1615 249 -40.3559 250 -40.3559 251 -41.4511 252 -41.4511 253 -42.4023 254 -42.4023 255 -41.2653 256 -41.2653 257 -42.4029 258 -42.4029 259 -40.9698 260 -40.9698 E-fermi : -1.6300 XC(G=0): -5.0628 alpha+bet : -4.2727 Fermi energy: -1.6300467824 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2311 2.00000 2 -32.2311 2.00000 3 -31.9228 2.00000 4 -31.9228 2.00000 5 -31.2512 2.00000 6 -31.2512 2.00000 7 -30.7670 2.00000 8 -30.7670 2.00000 9 -30.7224 2.00000 10 -30.7224 2.00000 11 -30.3995 2.00000 12 -30.3995 2.00000 13 -29.9673 2.00000 14 -29.9672 2.00000 15 -29.7070 2.00000 16 -29.7070 2.00000 17 -27.3852 2.00000 18 -27.3419 2.00000 19 -26.7048 2.00000 20 -26.6591 2.00000 21 -26.6165 2.00000 22 -26.5768 2.00000 23 -26.5569 2.00000 24 -26.5059 2.00000 25 -25.7495 2.00000 26 -25.6823 2.00000 27 -25.3253 2.00000 28 -25.2527 2.00000 29 -24.8604 2.00000 30 -24.8000 2.00000 31 -24.7069 2.00000 32 -24.6578 2.00000 33 -24.2234 2.00000 34 -24.2001 2.00000 35 -24.0305 2.00000 36 -23.9979 2.00000 37 -23.7328 2.00000 38 -23.6086 2.00000 39 -23.4670 2.00000 40 -23.4651 2.00000 41 -23.3952 2.00000 42 -23.3845 2.00000 43 -23.2587 2.00000 44 -23.2241 2.00000 45 -23.2069 2.00000 46 -23.1815 2.00000 47 -23.1686 2.00000 48 -23.1283 2.00000 49 -23.1174 2.00000 50 -23.0548 2.00000 51 -23.0537 2.00000 52 -23.0353 2.00000 53 -23.0215 2.00000 54 -23.0038 2.00000 55 -22.7824 2.00000 56 -22.7794 2.00000 57 -22.5913 2.00000 58 -22.5703 2.00000 59 -22.5629 2.00000 60 -22.5442 2.00000 61 -22.5300 2.00000 62 -22.5021 2.00000 63 -22.4970 2.00000 64 -22.4938 2.00000 65 -22.4816 2.00000 66 -22.4392 2.00000 67 -22.4381 2.00000 68 -22.4209 2.00000 69 -22.4144 2.00000 70 -22.3931 2.00000 71 -22.3858 2.00000 72 -22.3831 2.00000 73 -22.3630 2.00000 74 -22.3512 2.00000 75 -22.3444 2.00000 76 -22.3282 2.00000 77 -22.3256 2.00000 78 -22.3134 2.00000 79 -22.2915 2.00000 80 -22.2876 2.00000 81 -22.2784 2.00000 82 -22.2451 2.00000 83 -22.2420 2.00000 84 -22.2392 2.00000 85 -22.2370 2.00000 86 -22.2134 2.00000 87 -22.1057 2.00000 88 -22.0740 2.00000 89 -22.0460 2.00000 90 -22.0451 2.00000 91 -21.8769 2.00000 92 -21.8765 2.00000 93 -21.8523 2.00000 94 -21.8116 2.00000 95 -21.6296 2.00000 96 -21.6253 2.00000 97 -21.6087 2.00000 98 -21.5498 2.00000 99 -21.5068 2.00000 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9.22642 10.55109 8.64213 -0.034908 -0.016063 0.001414 2.48454 9.21581 8.64213 0.034908 0.016063 0.001414 8.30545 19.16386 8.86712 -0.002587 0.013867 0.012225 3.40550 0.60304 8.86712 0.002587 -0.013867 0.012225 3.04267 0.86718 20.32598 0.016174 0.036150 0.005507 8.66828 18.89972 20.32598 -0.016174 -0.036150 0.005507 7.30396 9.27027 16.72555 0.013297 0.036817 0.004659 4.40699 10.49662 16.72555 -0.013297 -0.036817 0.004659 4.30312 10.29945 12.29456 -0.030895 -0.013881 -0.006408 7.40783 9.46744 12.29456 0.030895 0.013881 -0.006408 5.22345 16.01222 9.43741 -0.006177 0.047052 -0.000908 6.48751 3.75468 9.43741 0.006177 -0.047052 -0.000908 6.67250 3.69007 19.82038 -0.000618 -0.012195 -0.000621 5.03845 16.07683 19.82038 0.000618 0.012195 -0.000621 4.18336 6.04194 17.54194 -0.011439 -0.012464 -0.012044 7.52759 13.72496 17.54194 0.011439 0.012464 -0.012044 7.83804 13.73674 11.57894 -0.001733 0.012297 -0.018407 3.87291 6.03016 11.57894 0.001733 -0.012297 -0.018407 8.51022 6.83024 6.75141 0.008274 0.018591 0.017108 3.20073 12.93665 6.75141 -0.008274 -0.018591 0.017108 9.79310 16.73057 14.28976 0.011663 0.020242 0.000006 1.91785 3.03633 14.28976 -0.011663 -0.020242 0.000006 3.98998 18.08355 6.24331 -0.008797 -0.000492 -0.006932 7.72098 1.68335 6.24331 0.008797 0.000492 -0.006932 3.13112 8.13090 14.49883 0.022357 0.012341 -0.020041 8.57983 11.63600 14.49883 -0.022357 -0.012341 -0.020041 4.61409 19.51733 6.43721 -0.017082 0.010357 -0.019878 7.09686 0.24957 6.43721 0.017082 -0.010357 -0.019878 3.53889 9.41950 15.28064 0.019851 -0.009784 0.005672 8.17206 10.34740 15.28064 -0.019851 0.009784 0.005672 7.96083 8.35722 6.40423 -0.007035 0.000539 -0.000666 3.75012 11.40968 6.40423 0.007035 -0.000539 -0.000666 9.20694 18.25331 14.46406 -0.013045 0.023763 0.015545 2.50401 1.51358 14.46406 0.013045 -0.023763 0.015545 8.35443 9.76169 6.97660 -0.006041 0.005899 0.010960 3.35652 10.00520 6.97660 0.006041 -0.005899 0.010960 9.43642 19.53321 15.36981 -0.029548 0.027911 -0.022156 2.27453 0.23369 15.36981 0.029548 -0.027911 -0.022156 8.72905 14.66592 8.87668 -0.006837 0.011623 0.005853 2.98190 5.10098 8.87668 0.006837 -0.011623 0.005853 3.32001 4.94188 20.26707 0.014777 -0.014490 0.000618 8.39094 14.82502 20.26707 -0.014777 0.014490 0.000618 7.73096 4.76657 16.89208 -0.004818 0.015040 0.007457 3.97999 15.00032 16.89208 0.004818 -0.015040 0.007457 4.33205 14.80171 11.98785 -0.010752 0.041054 0.018806 7.37890 4.96519 11.98785 0.010752 -0.041054 0.018806 8.03309 16.03048 8.51200 0.001023 0.011793 -0.003565 3.67786 3.73642 8.51200 -0.001023 -0.011793 -0.003565 4.49115 3.95585 20.72824 -0.005067 0.007655 -0.010125 7.21980 15.81105 20.72824 0.005067 -0.007655 -0.010125 6.85847 6.03451 16.51640 -0.000213 0.010683 -0.010923 4.85248 13.73239 16.51640 0.000213 -0.010683 -0.010923 5.12344 13.53702 12.52406 -0.011623 -0.026780 0.044818 6.58752 6.22988 12.52406 0.011623 0.026780 0.044818 3.43369 18.25038 12.48260 -0.015845 0.005356 -0.003569 8.27726 1.51652 12.48260 0.015845 -0.005356 -0.003569 9.05903 0.85594 17.17742 -0.005231 0.017667 0.008678 2.65192 18.91096 17.17742 0.005231 -0.017667 0.008678 2.30967 8.18223 20.33815 0.008902 0.005366 0.003437 9.40128 11.58466 20.33815 -0.008902 -0.005366 0.003437 10.12081 10.71130 9.02798 -0.001121 0.002525 0.006113 1.59014 9.05560 9.02798 0.001121 -0.002525 0.006113 4.07135 19.55606 13.16022 0.005632 -0.008659 0.018851 7.63960 0.21084 13.16022 -0.005632 0.008659 0.018851 7.91119 1.57826 16.48750 0.013115 0.016743 0.002488 3.79976 18.18864 16.48750 -0.013115 -0.016743 0.002488 3.58361 8.94938 20.78100 0.006314 -0.012842 0.003011 8.12734 10.81752 20.78100 -0.006314 0.012842 0.003011 9.00686 11.45650 8.30963 -0.023126 0.000178 0.007476 2.70409 8.31039 8.30963 0.023126 -0.000178 0.007476 7.42186 18.88199 9.18862 -0.015736 -0.016454 0.018379 4.28909 0.88490 9.18862 0.015736 0.016454 0.018379 3.66947 1.60828 20.26854 -0.005011 -0.009415 -0.025642 8.04149 18.15861 20.26854 0.005011 0.009415 -0.025642 6.43733 8.95690 17.08842 -0.010737 -0.021867 -0.013533 5.27362 10.81000 17.08842 0.010737 0.021867 -0.013533 4.64555 11.11888 12.71249 0.028162 0.018855 0.012814 7.06540 8.64802 12.71249 -0.028162 -0.018855 0.012814 8.54493 18.46445 8.21166 0.020206 -0.013642 -0.013405 3.16603 1.30245 8.21166 -0.020206 0.013642 -0.013405 2.19119 1.21537 20.74181 0.019914 -0.016912 -0.008856 9.51976 18.55152 20.74181 -0.019914 0.016912 -0.008856 7.70071 8.49776 16.27436 -0.016463 -0.007872 0.005156 4.01024 11.26913 16.27436 0.016463 0.007872 0.005156 3.87933 9.80410 13.04894 0.008904 0.023321 -0.008146 7.83162 9.96280 13.04894 -0.008904 -0.023321 -0.008146 4.87161 16.05257 8.51768 0.021232 -0.008603 0.017560 6.83934 3.71432 8.51768 -0.021232 0.008603 0.017560 7.28423 4.08871 20.45969 0.001980 0.008102 -0.009040 4.42673 15.67818 20.45969 -0.001980 -0.008102 -0.009040 3.95201 6.04490 16.58774 -0.007374 0.005824 0.005450 7.75895 13.72200 16.58774 0.007374 -0.005824 0.005450 7.89038 13.83047 12.57120 0.011514 -0.001265 0.007912 3.82057 5.93643 12.57120 -0.011514 0.001265 0.007912 5.16219 16.92684 9.80345 0.001494 -0.040294 -0.017316 6.54876 2.84005 9.80345 -0.001494 0.040294 -0.017316 7.10359 2.80338 19.61807 -0.006403 -0.001029 -0.012925 4.60737 16.96352 19.61807 0.006403 0.001029 -0.012925 4.28111 6.99238 17.82378 -0.008132 0.009789 -0.004699 7.42985 12.77452 17.82378 0.008132 -0.009789 -0.004699 8.25470 12.85864 11.38975 0.000362 -0.012882 -0.006105 3.45625 6.90826 11.38975 -0.000362 0.012882 -0.006105 8.20953 5.92825 6.47269 0.008190 -0.002885 0.004776 3.50143 13.83865 6.47269 -0.008190 0.002885 0.004776 9.28433 15.92362 14.55282 -0.003886 0.003094 0.011298 2.42663 3.84328 14.55282 0.003886 -0.003094 0.011298 9.49540 6.79085 6.84074 -0.009411 -0.009879 -0.002205 2.21555 12.97605 6.84074 0.009411 0.009879 -0.002205 10.67175 16.66362 14.75288 0.001625 0.007790 0.006471 1.03920 3.10328 14.75288 -0.001625 -0.007790 0.006471 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000003 0.111625 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1015360924 eV energy without entropy= -1372.1015360924 energy(sigma->0) = -1372.10153609 d Force = 0.2675475E-02[ 0.214E-02, 0.321E-02] d Energy = 0.2732754E-02-0.573E-04 d Force =-0.8269168E+01[-0.827E+01,-0.827E+01] d Ewald =-0.8269170E+01 0.184E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002733 1 .order -0.002675 -0.003207 -0.002143 (g-gl).g = 0.157E-01 g.g = 0.144E-01 gl.gl = 0.124E-01 g(Force) = 0.144E-01 g(Stress)= 0.000E+00 ortho =-0.201E-03 gamma = 1.26347 trial = 0.22604 opt step = 0.68143 (harmonic = 0.68143) maximal distance =0.01325999 next E = -1372.103638 (d E = -0.00483) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5152337E-03 (-0.1470538E+00) number of electron 1119.9999895 magnetization augmentation part 70.0425130 magnetization free energy = -0.135022331659E+04 energy without entropy= -0.135022331659E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2861932E-02 (-0.3463151E-02) number of electron 1119.9999895 magnetization augmentation part 70.0419413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0451 1.0451 free energy = -0.135022617852E+04 energy without entropy= -0.135022617852E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2476630E-03 (-0.1106201E-03) number of electron 1119.9999895 magnetization augmentation part 70.0424372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 1.0227 1.8630 free energy = -0.135022593086E+04 energy without entropy= -0.135022593086E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.7105542E-04 (-0.6496622E-04) number of electron 1119.9999895 magnetization augmentation part 70.0424372 magnetization free energy = -0.135022585980E+04 energy without entropy= -0.135022585980E+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 -39.5115 2 -39.5115 3 -38.0451 4 -38.0451 5 -39.1825 6 -39.1825 7 -37.6633 8 -37.6633 9 -37.9844 10 -37.9844 11 -37.2471 12 -37.2471 13 -36.9777 14 -36.9777 15 -38.5174 16 -38.5174 17 -41.7793 18 -43.8152 19 -43.3818 20 -41.8871 21 -42.3245 22 -42.3245 23 -41.1350 24 -41.1350 25 -42.1622 26 -42.1622 27 -41.0963 28 -41.0963 29 -40.9207 30 -40.9207 31 -42.6303 32 -42.6303 33 -98.1822 34 -98.1822 35 -97.3137 36 -97.3137 37 -96.4647 38 -96.4647 39 -98.9223 40 -98.9223 41 -98.2795 42 -98.2795 43 -96.3429 44 -96.3429 45 -96.9114 46 -96.9114 47 -98.1434 48 -98.1434 49 -97.1370 50 -97.1370 51 -96.3848 52 -96.3848 53 -96.6166 54 -96.6166 55 -95.9479 56 -95.9479 57 -95.8854 58 -95.8854 59 -95.7561 60 -95.7561 61 -94.3900 62 -94.3900 63 -97.2983 64 -97.2983 65 -77.7723 66 -77.7723 67 -76.1830 68 -76.1830 69 -76.4501 70 -76.4501 71 -77.9051 72 -77.9051 73 -77.8652 74 -77.8652 75 -76.7967 76 -76.7967 77 -76.3716 78 -76.3716 79 -78.3470 80 -78.3470 81 -77.6497 82 -77.6497 83 -76.8244 84 -76.8244 85 -76.1033 86 -76.1033 87 -78.4476 88 -78.4476 89 -77.6533 90 -77.6533 91 -76.9660 92 -76.9660 93 -75.6597 94 -75.6597 95 -78.6988 96 -78.6988 97 -78.1283 98 -78.1283 99 -75.7120 100 -75.7120 101 -76.6760 102 -76.6760 103 -77.6683 104 -77.6683 105 -77.8762 106 -77.8762 107 -76.1974 108 -76.1974 109 -76.5033 110 -76.5033 111 -77.8504 112 -77.8504 113 -77.7847 114 -77.7847 115 -76.8998 116 -76.8998 117 -76.1878 118 -76.1878 119 -78.4832 120 -78.4832 121 -77.6713 122 -77.6713 123 -75.7657 124 -75.7657 125 -76.2797 126 -76.2797 127 -77.4763 128 -77.4763 129 -79.6569 130 -79.6569 131 -78.3472 132 -78.3472 133 -79.3379 134 -79.3379 135 -77.6998 136 -77.6998 137 -78.8261 138 -78.8261 139 -77.0716 140 -77.0716 141 -77.5908 142 -77.5908 143 -77.8652 144 -77.8652 145 -77.3146 146 -77.3146 147 -77.5881 148 -77.5881 149 -76.0996 150 -76.0996 151 -79.0013 152 -79.0013 153 -78.3996 154 -78.3996 155 -76.8437 156 -76.8437 157 -77.7614 158 -77.7614 159 -77.8747 160 -77.8747 161 -78.5235 162 -78.5235 163 -77.3596 164 -77.3596 165 -77.2099 166 -77.2099 167 -78.0665 168 -78.0665 169 -78.8907 170 -78.8907 171 -77.6651 172 -77.6651 173 -42.7053 174 -42.7053 175 -41.7145 176 -41.7145 177 -43.2950 178 -43.2950 179 -41.5918 180 -41.5918 181 -42.2264 182 -42.2264 183 -40.6596 184 -40.6596 185 -42.8869 186 -42.8869 187 -41.0704 188 -41.0704 189 -42.3783 190 -42.3783 191 -39.5147 192 -39.5147 193 -40.7689 194 -40.7689 195 -40.8853 196 -40.8853 197 -42.0770 198 -42.0770 199 -41.1620 200 -41.1620 201 -41.3378 202 -41.3378 203 -41.2016 204 -41.2016 205 -40.7875 206 -40.7875 207 -40.8254 208 -40.8254 209 -39.3812 210 -39.3812 211 -42.5675 212 -42.5675 213 -40.6456 214 -40.6456 215 -41.0891 216 -41.0891 217 -39.5204 218 -39.5204 219 -42.3976 220 -42.3976 221 -42.1002 222 -42.1002 223 -40.8976 224 -40.8976 225 -41.1171 226 -41.1171 227 -41.4796 228 -41.4796 229 -41.8331 230 -41.8331 231 -39.7397 232 -39.7397 233 -41.4465 234 -41.4465 235 -41.0988 236 -41.0988 237 -42.0903 238 -42.0903 239 -41.4637 240 -41.4637 241 -40.9311 242 -40.9311 243 -41.3512 244 -41.3512 245 -41.8654 246 -41.8654 247 -40.1569 248 -40.1569 249 -40.3562 250 -40.3562 251 -41.4526 252 -41.4526 253 -42.3985 254 -42.3985 255 -41.2615 256 -41.2615 257 -42.4069 258 -42.4069 259 -40.9749 260 -40.9749 E-fermi : -1.6273 XC(G=0): -5.0631 alpha+bet : -4.2727 Fermi energy: -1.6272906987 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2302 2.00000 2 -32.2302 2.00000 3 -31.9192 2.00000 4 -31.9192 2.00000 5 -31.2476 2.00000 6 -31.2476 2.00000 7 -30.7619 2.00000 8 -30.7619 2.00000 9 -30.7190 2.00000 10 -30.7190 2.00000 11 -30.3981 2.00000 12 -30.3981 2.00000 13 -29.9704 2.00000 14 -29.9704 2.00000 15 -29.7100 2.00000 16 -29.7100 2.00000 17 -27.3872 2.00000 18 -27.3438 2.00000 19 -26.6959 2.00000 20 -26.6504 2.00000 21 -26.6103 2.00000 22 -26.5812 2.00000 23 -26.5506 2.00000 24 -26.5103 2.00000 25 -25.7510 2.00000 26 -25.6839 2.00000 27 -25.3226 2.00000 28 -25.2505 2.00000 29 -24.8620 2.00000 30 -24.8019 2.00000 31 -24.7126 2.00000 32 -24.6635 2.00000 33 -24.2174 2.00000 34 -24.1940 2.00000 35 -24.0352 2.00000 36 -24.0025 2.00000 37 -23.7390 2.00000 38 -23.6156 2.00000 39 -23.4625 2.00000 40 -23.4607 2.00000 41 -23.3965 2.00000 42 -23.3860 2.00000 43 -23.2535 2.00000 44 -23.2195 2.00000 45 -23.1964 2.00000 46 -23.1850 2.00000 47 -23.1683 2.00000 48 -23.1304 2.00000 49 -23.1196 2.00000 50 -23.0593 2.00000 51 -23.0565 2.00000 52 -23.0242 2.00000 53 -23.0231 2.00000 54 -23.0055 2.00000 55 -22.7820 2.00000 56 -22.7788 2.00000 57 -22.5892 2.00000 58 -22.5653 2.00000 59 -22.5473 2.00000 60 -22.5362 2.00000 61 -22.5294 2.00000 62 -22.4991 2.00000 63 -22.4949 2.00000 64 -22.4929 2.00000 65 -22.4775 2.00000 66 -22.4403 2.00000 67 -22.4398 2.00000 68 -22.4183 2.00000 69 -22.4153 2.00000 70 -22.3842 2.00000 71 -22.3787 2.00000 72 -22.3743 2.00000 73 -22.3544 2.00000 74 -22.3489 2.00000 75 -22.3420 2.00000 76 -22.3312 2.00000 77 -22.3232 2.00000 78 -22.3084 2.00000 79 -22.2914 2.00000 80 -22.2844 2.00000 81 -22.2816 2.00000 82 -22.2431 2.00000 83 -22.2424 2.00000 84 -22.2396 2.00000 85 -22.2341 2.00000 86 -22.2112 2.00000 87 -22.1054 2.00000 88 -22.0731 2.00000 89 -22.0440 2.00000 90 -22.0430 2.00000 91 -21.8784 2.00000 92 -21.8781 2.00000 93 -21.8512 2.00000 94 -21.8104 2.00000 95 -21.6309 2.00000 96 -21.6258 2.00000 97 -21.6140 2.00000 98 -21.5539 2.00000 99 -21.5209 2.00000 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10.55137 8.64337 -0.022264 -0.028136 -0.000796 2.48592 9.21553 8.64337 0.022264 0.028136 -0.000796 8.30425 19.16326 8.86753 -0.013130 0.010023 0.024141 3.40671 0.60364 8.86753 0.013130 -0.010023 0.024141 3.04370 0.86803 20.32441 -0.017714 0.015322 0.020733 8.66726 18.89887 20.32441 0.017714 -0.015322 0.020733 7.30375 9.27016 16.72582 0.010354 0.042382 0.002604 4.40720 10.49674 16.72582 -0.010354 -0.042382 0.002604 4.30141 10.30045 12.29328 0.008844 0.030775 0.018272 7.40954 9.46645 12.29328 -0.008844 -0.030775 0.018272 5.22419 16.01250 9.43809 -0.019952 0.028328 -0.041713 6.48676 3.75439 9.43809 0.019952 -0.028328 -0.041713 6.67190 3.68943 19.82065 0.006209 -0.017759 -0.005015 5.03906 16.07747 19.82065 -0.006209 0.017759 -0.005015 4.18279 6.04147 17.54092 -0.003080 0.008247 0.030478 7.52816 13.72542 17.54092 0.003080 -0.008247 0.030478 7.83810 13.73693 11.57882 0.004239 0.005936 -0.024939 3.87286 6.02997 11.57882 -0.004239 -0.005936 -0.024939 8.51002 6.82987 6.75388 -0.011250 0.007677 0.010012 3.20094 12.93703 6.75388 0.011250 -0.007677 0.010012 9.79407 16.73141 14.28998 -0.019495 0.004479 0.004862 1.91689 3.03549 14.28998 0.019495 -0.004479 0.004862 3.99008 18.08376 6.24244 -0.010258 0.012078 -0.005738 7.72087 1.68314 6.24244 0.010258 -0.012078 -0.005738 3.13149 8.13103 14.49550 0.022392 -0.011456 -0.015666 8.57946 11.63586 14.49550 -0.022392 0.011456 -0.015666 4.61355 19.51874 6.43389 -0.014167 0.010331 -0.017905 7.09741 0.24816 6.43389 0.014167 -0.010331 -0.017905 3.53888 9.41798 15.28022 0.010561 -0.015897 -0.005427 8.17207 10.34891 15.28022 -0.010561 0.015897 -0.005427 7.96040 8.35770 6.40471 -0.002269 0.001364 0.004838 3.75055 11.40919 6.40471 0.002269 -0.001364 0.004838 9.20798 18.25442 14.46691 -0.013573 0.034242 0.010885 2.50297 1.51247 14.46691 0.013573 -0.034242 0.010885 8.35415 9.76243 6.97812 -0.000363 0.003801 0.015569 3.35680 10.00447 6.97812 0.000363 -0.003801 0.015569 9.43603 19.53640 15.37004 -0.021348 0.030240 -0.014161 2.27493 0.23050 15.37004 0.021348 -0.030240 -0.014161 8.72919 14.66632 8.87659 -0.007378 0.013698 0.005972 2.98176 5.10058 8.87659 0.007378 -0.013698 0.005972 3.32085 4.94111 20.26636 0.022049 -0.025537 0.001020 8.39010 14.82578 20.26636 -0.022049 0.025537 0.001020 7.73091 4.76747 16.89241 -0.007599 0.015119 0.008360 3.98004 14.99943 16.89241 0.007599 -0.015119 0.008360 4.33300 14.80205 11.98841 -0.009867 0.042576 0.012182 7.37795 4.96484 11.98841 0.009867 -0.042576 0.012182 8.03284 16.03115 8.51204 0.003671 -0.000720 0.009366 3.67811 3.73575 8.51204 -0.003671 0.000720 0.009366 4.49256 3.95594 20.72867 0.002032 0.005653 -0.000643 7.21840 15.81096 20.72867 -0.002032 -0.005653 -0.000643 6.85916 6.03558 16.51561 0.000874 0.000447 0.002075 4.85179 13.73131 16.51561 -0.000874 -0.000447 0.002075 5.12224 13.53645 12.52434 -0.009260 -0.013523 0.022112 6.58871 6.23044 12.52434 0.009260 0.013523 0.022112 3.43235 18.25089 12.48163 -0.018155 -0.019753 0.004286 8.27860 1.51601 12.48163 0.018155 0.019753 0.004286 9.06098 0.85495 17.18123 -0.001078 0.012336 0.010891 2.64997 18.91195 17.18123 0.001078 -0.012336 0.010891 2.31080 8.18189 20.33783 -0.006488 -0.000271 -0.002119 9.40015 11.58500 20.33783 0.006488 0.000271 -0.002119 10.12034 10.71204 9.02740 -0.010128 0.001945 0.004188 1.59062 9.05485 9.02740 0.010128 -0.001945 0.004188 4.07264 19.55542 13.15998 -0.000551 -0.014418 0.017243 7.63831 0.21148 13.15998 0.000551 0.014418 0.017243 7.92005 1.58141 16.48712 0.004163 0.012461 0.002047 3.79090 18.18549 16.48712 -0.004163 -0.012461 0.002047 3.58332 8.94718 20.78076 0.027772 -0.002819 0.009118 8.12763 10.81972 20.78076 -0.027772 0.002819 0.009118 9.00455 11.45612 8.31017 -0.023492 0.006653 0.008254 2.70640 8.31078 8.31017 0.023492 -0.006653 0.008254 7.42160 18.87981 9.19078 -0.011847 -0.009796 0.013136 4.28935 0.88709 9.19078 0.011847 0.009796 0.013136 3.66911 1.60957 20.26669 0.014391 0.011684 -0.028730 8.04184 18.15733 20.26669 -0.014391 -0.011684 -0.028730 6.43652 8.95724 17.08755 -0.003253 -0.024295 -0.014602 5.27443 10.80966 17.08755 0.003253 0.024295 -0.014602 4.64637 11.11922 12.71263 0.015110 -0.008345 -0.011851 7.06458 8.64768 12.71263 -0.015110 0.008345 -0.011851 8.54404 18.46388 8.21234 0.022694 -0.012688 -0.015134 3.16691 1.30302 8.21234 -0.022694 0.012688 -0.015134 2.19183 1.21570 20.74071 0.039936 -0.025399 -0.014921 9.51912 18.55119 20.74071 -0.039936 0.025399 -0.014921 7.70019 8.49857 16.27276 -0.018468 -0.008822 0.008849 4.01077 11.26833 16.27276 0.018468 0.008822 0.008849 3.88095 9.80521 13.04891 -0.009410 0.004400 0.002443 7.83000 9.96169 13.04891 0.009410 -0.004400 0.002443 4.87293 16.05210 8.51748 0.028706 -0.010168 0.041233 6.83802 3.71479 8.51748 -0.028706 0.010168 0.041233 7.28585 4.08830 20.45769 0.000308 0.010179 -0.007660 4.42511 15.67859 20.45769 -0.000308 -0.010179 -0.007660 3.95175 6.04459 16.58725 -0.013971 0.007416 -0.020715 7.75920 13.72231 16.58725 0.013971 -0.007416 -0.020715 7.89068 13.83128 12.57098 0.013195 -0.006114 0.008139 3.82027 5.93562 12.57098 -0.013195 0.006114 0.008139 5.16349 16.92724 9.80224 -0.000973 -0.018904 -0.005197 6.54746 2.83965 9.80224 0.000973 0.018904 -0.005197 7.10346 2.80283 19.61757 -0.011365 0.004649 -0.011137 4.60749 16.96407 19.61757 0.011365 -0.004649 -0.011137 4.27966 6.99197 17.82379 -0.011296 -0.002603 -0.012869 7.43130 12.77493 17.82379 0.011296 0.002603 -0.012869 8.25459 12.85887 11.38862 -0.002585 -0.005728 0.002952 3.45636 6.90803 11.38862 0.002585 0.005728 0.002952 8.20951 5.92817 6.47286 0.012441 0.008249 0.010705 3.50144 13.83873 6.47286 -0.012441 -0.008249 0.010705 9.28424 15.92478 14.55345 0.002812 0.015423 0.005364 2.42671 3.84211 14.55345 -0.002812 -0.015423 0.005364 9.49504 6.79091 6.84121 0.004847 -0.011494 -0.000489 2.21592 12.97599 6.84121 -0.004847 0.011494 -0.000489 10.67168 16.66366 14.75403 0.016474 0.008927 0.011188 1.03927 3.10323 14.75403 -0.016474 -0.008927 0.011188 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000003 0.083670 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1034349637 eV energy without entropy= -1372.1034349637 energy(sigma->0) = -1372.10343496 d Force = 0.1582798E-02[-0.115E-02, 0.432E-02] d Energy = 0.1898871E-02-0.316E-03 d Force =-0.1665621E+02[-0.167E+02,-0.167E+02] d Ewald =-0.1665622E+02 0.196E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1754426E-02 (-0.4770485E-01) number of electron 1119.9999899 magnetization augmentation part 70.0407168 magnetization free energy = -0.135022768528E+04 energy without entropy= -0.135022768528E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.9954466E-03 (-0.1160740E-02) number of electron 1119.9999899 magnetization augmentation part 70.0414059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9978 0.9978 free energy = -0.135022868073E+04 energy without entropy= -0.135022868073E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.6373285E-04 (-0.3193643E-04) number of electron 1119.9999899 magnetization augmentation part 70.0414059 magnetization free energy = -0.135022861700E+04 energy without entropy= -0.135022861700E+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 -39.5105 2 -39.5105 3 -38.0445 4 -38.0445 5 -39.1800 6 -39.1800 7 -37.6631 8 -37.6631 9 -37.9833 10 -37.9833 11 -37.2482 12 -37.2482 13 -36.9785 14 -36.9785 15 -38.5156 16 -38.5156 17 -41.7820 18 -43.8141 19 -43.3758 20 -41.8885 21 -42.3222 22 -42.3222 23 -41.1343 24 -41.1343 25 -42.1611 26 -42.1611 27 -41.1002 28 -41.1002 29 -40.9196 30 -40.9196 31 -42.6298 32 -42.6298 33 -98.1807 34 -98.1807 35 -97.3152 36 -97.3152 37 -96.4666 38 -96.4666 39 -98.9229 40 -98.9229 41 -98.2766 42 -98.2766 43 -96.3452 44 -96.3452 45 -96.9107 46 -96.9107 47 -98.1449 48 -98.1449 49 -97.1339 50 -97.1339 51 -96.3846 52 -96.3846 53 -96.6156 54 -96.6156 55 -95.9497 56 -95.9497 57 -95.8868 58 -95.8868 59 -95.7596 60 -95.7596 61 -94.3894 62 -94.3894 63 -97.2970 64 -97.2970 65 -77.7658 66 -77.7658 67 -76.1951 68 -76.1951 69 -76.4578 70 -76.4578 71 -77.9042 72 -77.9042 73 -77.8668 74 -77.8668 75 -76.7899 76 -76.7899 77 -76.3689 78 -76.3689 79 -78.3494 80 -78.3494 81 -77.6441 82 -77.6441 83 -76.8234 84 -76.8234 85 -76.1015 86 -76.1015 87 -78.4432 88 -78.4432 89 -77.6536 90 -77.6536 91 -76.9702 92 -76.9702 93 -75.6683 94 -75.6683 95 -78.6960 96 -78.6960 97 -78.1216 98 -78.1216 99 -75.7106 100 -75.7106 101 -76.6674 102 -76.6674 103 -77.6710 104 -77.6710 105 -77.8814 106 -77.8814 107 -76.2013 108 -76.2013 109 -76.5052 110 -76.5052 111 -77.8503 112 -77.8503 113 -77.7858 114 -77.7858 115 -76.9097 116 -76.9097 117 -76.1847 118 -76.1847 119 -78.4877 120 -78.4877 121 -77.6668 122 -77.6668 123 -75.7660 124 -75.7660 125 -76.2740 126 -76.2740 127 -77.4788 128 -77.4788 129 -79.6554 130 -79.6554 131 -78.3488 132 -78.3488 133 -79.3375 134 -79.3375 135 -77.7030 136 -77.7030 137 -78.8257 138 -78.8257 139 -77.0745 140 -77.0745 141 -77.5914 142 -77.5914 143 -77.8615 144 -77.8615 145 -77.3137 146 -77.3137 147 -77.5826 148 -77.5826 149 -76.1031 150 -76.1031 151 -79.0046 152 -79.0046 153 -78.3938 154 -78.3938 155 -76.8460 156 -76.8460 157 -77.7582 158 -77.7582 159 -77.8787 160 -77.8787 161 -78.5253 162 -78.5253 163 -77.3596 164 -77.3596 165 -77.2089 166 -77.2089 167 -78.0658 168 -78.0658 169 -78.8898 170 -78.8898 171 -77.6633 172 -77.6633 173 -42.7055 174 -42.7055 175 -41.7151 176 -41.7151 177 -43.2936 178 -43.2936 179 -41.5892 180 -41.5892 181 -42.2263 182 -42.2263 183 -40.6672 184 -40.6672 185 -42.8850 186 -42.8850 187 -41.0799 188 -41.0799 189 -42.3805 190 -42.3805 191 -39.5201 192 -39.5201 193 -40.7734 194 -40.7734 195 -40.8724 196 -40.8724 197 -42.0753 198 -42.0753 199 -41.1658 200 -41.1658 201 -41.3384 202 -41.3384 203 -41.1918 204 -41.1918 205 -40.7857 206 -40.7857 207 -40.8265 208 -40.8265 209 -39.3860 210 -39.3860 211 -42.5648 212 -42.5648 213 -40.6420 214 -40.6420 215 -41.0851 216 -41.0851 217 -39.5208 218 -39.5208 219 -42.3972 220 -42.3972 221 -42.0955 222 -42.0955 223 -40.9017 224 -40.9017 225 -41.1117 226 -41.1117 227 -41.4826 228 -41.4826 229 -41.8220 230 -41.8220 231 -39.7494 232 -39.7494 233 -41.4401 234 -41.4401 235 -41.1031 236 -41.1031 237 -42.0997 238 -42.0997 239 -41.4618 240 -41.4618 241 -40.9276 242 -40.9276 243 -41.3462 244 -41.3462 245 -41.8759 246 -41.8759 247 -40.1596 248 -40.1596 249 -40.3563 250 -40.3563 251 -41.4517 252 -41.4517 253 -42.3960 254 -42.3960 255 -41.2604 256 -41.2604 257 -42.4063 258 -42.4063 259 -40.9736 260 -40.9736 E-fermi : -1.6271 XC(G=0): -5.0637 alpha+bet : -4.2727 Fermi energy: -1.6270847696 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2293 2.00000 2 -32.2293 2.00000 3 -31.9167 2.00000 4 -31.9167 2.00000 5 -31.2458 2.00000 6 -31.2458 2.00000 7 -30.7613 2.00000 8 -30.7613 2.00000 9 -30.7179 2.00000 10 -30.7179 2.00000 11 -30.3979 2.00000 12 -30.3979 2.00000 13 -29.9715 2.00000 14 -29.9715 2.00000 15 -29.7109 2.00000 16 -29.7109 2.00000 17 -27.3847 2.00000 18 -27.3412 2.00000 19 -26.6921 2.00000 20 -26.6465 2.00000 21 -26.6104 2.00000 22 -26.5808 2.00000 23 -26.5508 2.00000 24 -26.5099 2.00000 25 -25.7516 2.00000 26 -25.6849 2.00000 27 -25.3206 2.00000 28 -25.2481 2.00000 29 -24.8577 2.00000 30 -24.7974 2.00000 31 -24.7180 2.00000 32 -24.6687 2.00000 33 -24.2163 2.00000 34 -24.1929 2.00000 35 -24.0340 2.00000 36 -24.0013 2.00000 37 -23.7388 2.00000 38 -23.6159 2.00000 39 -23.4628 2.00000 40 -23.4610 2.00000 41 -23.3956 2.00000 42 -23.3851 2.00000 43 -23.2554 2.00000 44 -23.2230 2.00000 45 -23.1907 2.00000 46 -23.1855 2.00000 47 -23.1704 2.00000 48 -23.1301 2.00000 49 -23.1192 2.00000 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9.22399 10.55121 8.64407 -0.010972 -0.007918 -0.007451 2.48696 9.21569 8.64407 0.010972 0.007918 -0.007451 8.30340 19.16303 8.86805 -0.014206 -0.002675 0.017139 3.40755 0.60386 8.86805 0.014206 0.002675 0.017139 3.04408 0.86869 20.32374 -0.000995 0.009564 0.010116 8.66687 18.89820 20.32374 0.000995 -0.009564 0.010116 7.30375 9.27058 16.72600 0.004519 0.023576 -0.004276 4.40720 10.49632 16.72600 -0.004519 -0.023576 -0.004276 4.30053 10.30137 12.29275 0.016421 0.034046 0.030133 7.41042 9.46552 12.29275 -0.016421 -0.034046 0.030133 5.22439 16.01299 9.43800 0.000025 -0.002809 -0.019192 6.48656 3.75391 9.43800 -0.000025 0.002809 -0.019192 6.67162 3.68886 19.82075 0.004730 -0.015865 -0.003249 5.03933 16.07804 19.82075 -0.004730 0.015865 -0.003249 4.18243 6.04130 17.54068 -0.007654 0.002360 0.020663 7.52852 13.72559 17.54068 0.007654 -0.002360 0.020663 7.83818 13.73710 11.57846 0.009040 0.000767 -0.016142 3.87278 6.02980 11.57846 -0.009040 -0.000767 -0.016142 8.50977 6.82974 6.75541 -0.013669 0.003259 0.008492 3.20118 12.93716 6.75541 0.013669 -0.003259 0.008492 9.79440 16.73193 14.29016 -0.009593 0.007264 0.011071 1.91656 3.03496 14.29016 0.009593 -0.007264 0.011071 3.99002 18.08402 6.24188 -0.006640 0.005229 -0.003913 7.72093 1.68288 6.24188 0.006640 -0.005229 -0.003913 3.13196 8.13098 14.49342 0.020744 -0.009343 -0.015352 8.57900 11.63592 14.49342 -0.020744 0.009343 -0.015352 4.61307 19.51967 6.43179 -0.010440 0.009254 -0.016404 7.09788 0.24723 6.43179 0.010440 -0.009254 -0.016404 3.53899 9.41693 15.27992 0.006382 -0.016113 -0.011548 8.17196 10.34996 15.27992 -0.006382 0.016113 -0.011548 7.96013 8.35800 6.40504 -0.000714 0.003241 0.007033 3.75082 11.40890 6.40504 0.000714 -0.003241 0.007033 9.20842 18.25545 14.46867 -0.006042 0.015031 0.008125 2.50253 1.51145 14.46867 0.006042 -0.015031 0.008125 8.35399 9.76289 6.97917 -0.006179 -0.002701 0.009299 3.35696 10.00401 6.97917 0.006179 0.002701 0.009299 9.43556 19.53857 15.37001 -0.008668 0.031448 0.001757 2.27540 0.22832 15.37001 0.008668 -0.031448 0.001757 8.72918 14.66671 8.87661 -0.001291 0.008097 0.002222 2.98177 5.10019 8.87661 0.001291 -0.008097 0.002222 3.32158 4.94038 20.26597 0.015565 -0.020693 0.006157 8.38937 14.82651 20.26597 -0.015565 0.020693 0.006157 7.73080 4.76816 16.89270 -0.001089 0.009154 0.003552 3.98015 14.99874 16.89270 0.001089 -0.009154 0.003552 4.33343 14.80274 11.98887 0.007097 0.024068 -0.001051 7.37752 4.96416 11.98887 -0.007097 -0.024068 -0.001051 8.03273 16.03152 8.51218 0.004979 -0.003942 0.011862 3.67822 3.73537 8.51218 -0.004979 0.003942 0.011862 4.49338 3.95605 20.72891 0.004901 0.004737 0.003744 7.21757 15.81085 20.72891 -0.004901 -0.004737 0.003744 6.85956 6.03620 16.51518 0.000519 -0.000676 0.002667 4.85139 13.73069 16.51518 -0.000519 0.000676 0.002667 5.12145 13.53598 12.52475 -0.007983 -0.002085 0.001207 6.58951 6.23092 12.52475 0.007983 0.002085 0.001207 3.43138 18.25096 12.48112 -0.015494 -0.015610 0.004431 8.27957 1.51594 12.48112 0.015494 0.015610 0.004431 9.06208 0.85452 17.18354 -0.000553 0.009580 0.008432 2.64887 18.91238 17.18354 0.000553 -0.009580 0.008432 2.31138 8.18170 20.33763 -0.015641 -0.007287 -0.004173 9.39957 11.58520 20.33763 0.015641 0.007287 -0.004173 10.11995 10.71250 9.02712 -0.021625 -0.001594 0.000238 1.59100 9.05440 9.02712 0.021625 0.001594 0.000238 4.07337 19.55489 13.16005 -0.006251 -0.017491 0.009873 7.63758 0.21201 13.16005 0.006251 0.017491 0.009873 7.92518 1.58335 16.48692 -0.001552 0.014161 0.000762 3.78578 18.18355 16.48692 0.001552 -0.014161 0.000762 3.58347 8.94589 20.78074 0.024524 0.004247 0.005619 8.12748 10.82101 20.78074 -0.024524 -0.004247 0.005619 9.00296 11.45598 8.31057 -0.020795 -0.002881 0.012255 2.70799 8.31092 8.31057 0.020795 0.002881 0.012255 7.42132 18.87845 9.19216 -0.009789 -0.006982 0.009722 4.28964 0.88845 9.19216 0.009789 0.006982 0.009722 3.66908 1.61044 20.26531 0.016053 0.013888 -0.028679 8.04187 18.15646 20.26531 -0.016053 -0.013888 -0.028679 6.43602 8.95716 17.08689 0.007855 -0.017745 -0.015803 5.27494 10.80974 17.08689 -0.007855 0.017745 -0.015803 4.64702 11.11931 12.71258 0.013952 -0.008810 -0.017080 7.06393 8.64758 12.71258 -0.013952 0.008810 -0.017080 8.54379 18.46341 8.21256 0.017055 0.002578 -0.002240 3.16716 1.30349 8.21256 -0.017055 -0.002578 -0.002240 2.19265 1.21560 20.73990 0.023524 -0.015828 -0.004253 9.51830 18.55129 20.73990 -0.023524 0.015828 -0.004253 7.69968 8.49893 16.27195 -0.020331 0.001682 0.014638 4.01127 11.26797 16.27195 0.020331 -0.001682 0.014638 3.88178 9.80589 13.04892 -0.016353 -0.002070 0.005391 7.82918 9.96100 13.04892 0.016353 0.002070 0.005391 4.87401 16.05172 8.51784 0.015826 -0.006607 0.013017 6.83694 3.71518 8.51784 -0.015826 0.006607 0.013017 7.28678 4.08819 20.45647 -0.002210 0.008636 -0.009134 4.42417 15.67871 20.45647 0.002210 -0.008636 -0.009134 3.95144 6.04449 16.58674 -0.011760 0.006639 -0.009629 7.75951 13.72241 16.58674 0.011760 -0.006639 -0.009629 7.89101 13.83168 12.57095 0.012623 -0.008641 -0.004606 3.81995 5.93522 12.57095 -0.012623 0.008641 -0.004606 5.16423 16.92726 9.80149 -0.004421 0.006627 0.004198 6.54672 2.83964 9.80149 0.004421 -0.006627 0.004198 7.10326 2.80257 19.61716 -0.011675 0.002525 -0.010488 4.60770 16.96433 19.61716 0.011675 -0.002525 -0.010488 4.27870 6.99171 17.82365 -0.010008 0.000757 -0.011642 7.43225 12.77519 17.82365 0.010008 -0.000757 -0.011642 8.25450 12.85893 11.38800 -0.003788 -0.002126 0.006272 3.45645 6.90796 11.38800 0.003788 0.002126 0.006272 8.20964 5.92822 6.47308 0.011729 0.011557 0.012354 3.50131 13.83868 6.47308 -0.011729 -0.011557 0.012354 9.28423 15.92563 14.55387 0.002448 0.014783 0.004332 2.42672 3.84127 14.55387 -0.002448 -0.014783 0.004332 9.49488 6.79082 6.84148 0.005897 -0.010088 0.000295 2.21607 12.97608 6.84148 -0.005897 0.010088 0.000295 10.67183 16.66379 14.75482 0.011200 0.010105 0.006816 1.03912 3.10310 14.75482 -0.011200 -0.010105 0.006816 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000003 0.101063 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1058635034 eV energy without entropy= -1372.1058635034 energy(sigma->0) = -1372.10586350 d Force = 0.2263352E-02[ 0.163E-02, 0.290E-02] d Energy = 0.2428540E-02-0.165E-03 d Force =-0.3963504E+01[-0.396E+01,-0.396E+01] d Ewald =-0.3963499E+01-0.439E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002429 1 .order -0.002263 -0.002901 -0.001626 (g-gl).g = 0.160E-01 g.g = 0.151E-01 gl.gl = 0.144E-01 g(Force) = 0.151E-01 g(Stress)= 0.000E+00 ortho =-0.253E-02 gamma = 1.10800 trial = 0.23541 opt step = 0.53560 (harmonic = 0.53560) maximal distance =0.01165548 next E = -1372.106735 (d E = -0.00330) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1245037E-03 (-0.7641439E-01) number of electron 1119.9999904 magnetization augmentation part 70.0385734 magnetization free energy = -0.135022855623E+04 energy without entropy= -0.135022855623E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1475843E-02 (-0.1745656E-02) number of electron 1119.9999904 magnetization augmentation part 70.0395337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0411 1.0411 free energy = -0.135023003207E+04 energy without entropy= -0.135023003207E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.9673108E-04 (-0.5394217E-04) number of electron 1119.9999904 magnetization augmentation part 70.0395337 magnetization free energy = -0.135022993534E+04 energy without entropy= -0.135022993534E+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 -39.5091 2 -39.5091 3 -38.0449 4 -38.0449 5 -39.1763 6 -39.1763 7 -37.6633 8 -37.6633 9 -37.9829 10 -37.9829 11 -37.2485 12 -37.2485 13 -36.9795 14 -36.9795 15 -38.5132 16 -38.5132 17 -41.7883 18 -43.8112 19 -43.3673 20 -41.8918 21 -42.3195 22 -42.3195 23 -41.1335 24 -41.1335 25 -42.1609 26 -42.1609 27 -41.1053 28 -41.1053 29 -40.9206 30 -40.9206 31 -42.6281 32 -42.6281 33 -98.1802 34 -98.1802 35 -97.3176 36 -97.3176 37 -96.4711 38 -96.4711 39 -98.9234 40 -98.9234 41 -98.2731 42 -98.2731 43 -96.3473 44 -96.3473 45 -96.9109 46 -96.9109 47 -98.1469 48 -98.1469 49 -97.1298 50 -97.1298 51 -96.3850 52 -96.3850 53 -96.6141 54 -96.6141 55 -95.9531 56 -95.9531 57 -95.8900 58 -95.8900 59 -95.7645 60 -95.7645 61 -94.3889 62 -94.3889 63 -97.2954 64 -97.2954 65 -77.7624 66 -77.7624 67 -76.2050 68 -76.2050 69 -76.4647 70 -76.4647 71 -77.9040 72 -77.9040 73 -77.8705 74 -77.8705 75 -76.7850 76 -76.7850 77 -76.3692 78 -76.3692 79 -78.3526 80 -78.3526 81 -77.6399 82 -77.6399 83 -76.8241 84 -76.8241 85 -76.1050 86 -76.1050 87 -78.4372 88 -78.4372 89 -77.6538 90 -77.6538 91 -76.9772 92 -76.9772 93 -75.6813 94 -75.6813 95 -78.6937 96 -78.6937 97 -78.1113 98 -78.1113 99 -75.7060 100 -75.7060 101 -76.6655 102 -76.6655 103 -77.6739 104 -77.6739 105 -77.8853 106 -77.8853 107 -76.2046 108 -76.2046 109 -76.5091 110 -76.5091 111 -77.8518 112 -77.8518 113 -77.7850 114 -77.7850 115 -76.9166 116 -76.9166 117 -76.1805 118 -76.1805 119 -78.4917 120 -78.4917 121 -77.6630 122 -77.6630 123 -75.7675 124 -75.7675 125 -76.2650 126 -76.2650 127 -77.4811 128 -77.4811 129 -79.6523 130 -79.6523 131 -78.3518 132 -78.3518 133 -79.3368 134 -79.3368 135 -77.7084 136 -77.7084 137 -78.8254 138 -78.8254 139 -77.0764 140 -77.0764 141 -77.5918 142 -77.5918 143 -77.8572 144 -77.8572 145 -77.3135 146 -77.3135 147 -77.5803 148 -77.5803 149 -76.1100 150 -76.1100 151 -79.0081 152 -79.0081 153 -78.3877 154 -78.3877 155 -76.8475 156 -76.8475 157 -77.7567 158 -77.7567 159 -77.8831 160 -77.8831 161 -78.5281 162 -78.5281 163 -77.3587 164 -77.3587 165 -77.2079 166 -77.2079 167 -78.0653 168 -78.0653 169 -78.8881 170 -78.8881 171 -77.6622 172 -77.6622 173 -42.7053 174 -42.7053 175 -41.7170 176 -41.7170 177 -43.2921 178 -43.2921 179 -41.5884 180 -41.5884 181 -42.2259 182 -42.2259 183 -40.6783 184 -40.6783 185 -42.8809 186 -42.8809 187 -41.0920 188 -41.0920 189 -42.3835 190 -42.3835 191 -39.5272 192 -39.5272 193 -40.7791 194 -40.7791 195 -40.8574 196 -40.8574 197 -42.0734 198 -42.0734 199 -41.1686 200 -41.1686 201 -41.3383 202 -41.3383 203 -41.1804 204 -41.1804 205 -40.7848 206 -40.7848 207 -40.8256 208 -40.8256 209 -39.3945 210 -39.3945 211 -42.5624 212 -42.5624 213 -40.6390 214 -40.6390 215 -41.0801 216 -41.0801 217 -39.5249 218 -39.5249 219 -42.3969 220 -42.3969 221 -42.0885 222 -42.0885 223 -40.9035 224 -40.9035 225 -41.1065 226 -41.1065 227 -41.4864 228 -41.4864 229 -41.8091 230 -41.8091 231 -39.7594 232 -39.7594 233 -41.4339 234 -41.4339 235 -41.1091 236 -41.1091 237 -42.1121 238 -42.1121 239 -41.4593 240 -41.4593 241 -40.9227 242 -40.9227 243 -41.3409 244 -41.3409 245 -41.8896 246 -41.8896 247 -40.1618 248 -40.1618 249 -40.3574 250 -40.3574 251 -41.4513 252 -41.4513 253 -42.3925 254 -42.3925 255 -41.2600 256 -41.2600 257 -42.4050 258 -42.4050 259 -40.9719 260 -40.9719 E-fermi : -1.6276 XC(G=0): -5.0649 alpha+bet : -4.2727 Fermi energy: -1.6276082940 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2279 2.00000 2 -32.2279 2.00000 3 -31.9130 2.00000 4 -31.9130 2.00000 5 -31.2435 2.00000 6 -31.2435 2.00000 7 -30.7618 2.00000 8 -30.7618 2.00000 9 -30.7175 2.00000 10 -30.7174 2.00000 11 -30.3981 2.00000 12 -30.3981 2.00000 13 -29.9719 2.00000 14 -29.9719 2.00000 15 -29.7119 2.00000 16 -29.7119 2.00000 17 -27.3811 2.00000 18 -27.3378 2.00000 19 -26.6879 2.00000 20 -26.6422 2.00000 21 -26.6114 2.00000 22 -26.5805 2.00000 23 -26.5519 2.00000 24 -26.5096 2.00000 25 -25.7529 2.00000 26 -25.6866 2.00000 27 -25.3193 2.00000 28 -25.2464 2.00000 29 -24.8550 2.00000 30 -24.7944 2.00000 31 -24.7232 2.00000 32 -24.6737 2.00000 33 -24.2144 2.00000 34 -24.1909 2.00000 35 -24.0320 2.00000 36 -23.9991 2.00000 37 -23.7383 2.00000 38 -23.6160 2.00000 39 -23.4635 2.00000 40 -23.4616 2.00000 41 -23.3939 2.00000 42 -23.3835 2.00000 43 -23.2581 2.00000 44 -23.2277 2.00000 45 -23.1872 2.00000 46 -23.1870 2.00000 47 -23.1710 2.00000 48 -23.1288 2.00000 49 -23.1182 2.00000 50 -23.0531 2.00000 51 -23.0528 2.00000 52 -23.0255 2.00000 53 -23.0081 2.00000 54 -23.0078 2.00000 55 -22.7771 2.00000 56 -22.7736 2.00000 57 -22.5956 2.00000 58 -22.5700 2.00000 59 -22.5388 2.00000 60 -22.5378 2.00000 61 -22.5265 2.00000 62 -22.4938 2.00000 63 -22.4937 2.00000 64 -22.4903 2.00000 65 -22.4644 2.00000 66 -22.4382 2.00000 67 -22.4329 2.00000 68 -22.4197 2.00000 69 -22.4134 2.00000 70 -22.3790 2.00000 71 -22.3651 2.00000 72 -22.3635 2.00000 73 -22.3494 2.00000 74 -22.3467 2.00000 75 -22.3461 2.00000 76 -22.3273 2.00000 77 -22.3205 2.00000 78 -22.3077 2.00000 79 -22.2935 2.00000 80 -22.2850 2.00000 81 -22.2827 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9.43789 0.020075 -0.044362 0.006565 6.48630 3.75329 9.43789 -0.020075 0.044362 0.006565 6.67127 3.68813 19.82087 0.005708 -0.004956 -0.004871 5.03968 16.07876 19.82087 -0.005708 0.004956 -0.004871 4.18197 6.04108 17.54037 -0.011292 0.001133 0.011243 7.52898 13.72581 17.54037 0.011292 -0.001133 0.011243 7.83828 13.73732 11.57800 0.015640 -0.002271 -0.003128 3.87268 6.02958 11.57800 -0.015640 0.002271 -0.003128 8.50946 6.82957 6.75735 -0.013274 -0.001160 -0.002175 3.20149 12.93733 6.75735 0.013274 0.001160 -0.002175 9.79482 16.73261 14.29039 -0.005167 0.004164 0.017936 1.91613 3.03429 14.29039 0.005167 -0.004164 0.017936 3.98994 18.08435 6.24116 -0.001840 -0.004250 -0.001707 7.72101 1.68255 6.24116 0.001840 0.004250 -0.001707 3.13255 8.13091 14.49076 0.019150 -0.007738 -0.015226 8.57840 11.63598 14.49076 -0.019150 0.007738 -0.015226 4.61247 19.52085 6.42911 -0.005979 0.007912 -0.015029 7.09848 0.24605 6.42911 0.005979 -0.007912 -0.015029 3.53913 9.41560 15.27953 0.001010 -0.017066 -0.020073 8.17182 10.35130 15.27953 -0.001010 0.017066 -0.020073 7.95979 8.35838 6.40547 0.000909 0.006291 0.009908 3.75117 11.40852 6.40547 -0.000909 -0.006291 0.009908 9.20898 18.25675 14.47092 0.003488 -0.009870 0.005050 2.50197 1.51014 14.47092 -0.003488 0.009870 0.005050 8.35378 9.76348 6.98051 -0.013551 -0.011063 0.001467 3.35717 10.00341 6.98051 0.013551 0.011063 0.001467 9.43496 19.54134 15.36997 0.007790 0.033327 0.022969 2.27600 0.22556 15.36997 -0.007790 -0.033327 0.022969 8.72917 14.66720 8.87663 0.006621 0.000882 -0.002730 2.98178 5.09970 8.87663 -0.006621 -0.000882 -0.002730 3.32251 4.93945 20.26546 0.008182 -0.015306 0.012469 8.38844 14.82744 20.26546 -0.008182 0.015306 0.012469 7.73066 4.76903 16.89307 0.006866 0.002335 -0.001953 3.98029 14.99787 16.89307 -0.006866 -0.002335 -0.001953 4.33398 14.80361 11.98946 0.029296 -0.000087 -0.018034 7.37697 4.96329 11.98946 -0.029296 0.000087 -0.018034 8.03260 16.03200 8.51235 0.006696 -0.008075 0.015003 3.67835 3.73490 8.51235 -0.006696 0.008075 0.015003 4.49444 3.95619 20.72921 0.008969 0.002942 0.010341 7.21651 15.81070 20.72921 -0.008969 -0.002942 0.010341 6.86008 6.03699 16.51463 0.000105 -0.001813 0.003196 4.85087 13.72990 16.51463 -0.000105 0.001813 0.003196 5.12044 13.53537 12.52528 -0.006313 0.012764 -0.026039 6.59052 6.23153 12.52528 0.006313 -0.012764 -0.026039 3.43014 18.25104 12.48047 -0.012081 -0.009995 0.004724 8.28081 1.51586 12.48047 0.012081 0.009995 0.004724 9.06349 0.85397 17.18648 -0.001328 0.005768 0.004831 2.64747 18.91292 17.18648 0.001328 -0.005768 0.004831 2.31211 8.18144 20.33737 -0.028071 -0.017610 -0.006608 9.39884 11.58545 20.33737 0.028071 0.017610 -0.006608 10.11945 10.71307 9.02677 -0.036385 -0.005839 -0.004995 1.59150 9.05383 9.02677 0.036385 0.005839 -0.004995 4.07431 19.55421 13.16013 -0.013429 -0.021762 0.000466 7.63664 0.21268 13.16013 0.013429 0.021762 0.000466 7.93171 1.58583 16.48668 -0.008063 0.013155 -0.000023 3.77924 18.18107 16.48668 0.008063 -0.013155 -0.000023 3.58366 8.94424 20.78070 0.019500 0.013088 0.001260 8.12729 10.82266 20.78070 -0.019500 -0.013088 0.001260 9.00094 11.45579 8.31109 -0.017747 -0.014732 0.017260 2.71002 8.31110 8.31109 0.017747 0.014732 0.017260 7.42096 18.87671 9.19393 -0.006446 -0.003157 0.005226 4.29000 0.89018 9.19393 0.006446 0.003157 0.005226 3.66903 1.61155 20.26354 0.018411 0.017574 -0.028619 8.04192 18.15535 20.26354 -0.018411 -0.017574 -0.028619 6.43538 8.95706 17.08605 0.022480 -0.009079 -0.017552 5.27558 10.80984 17.08605 -0.022480 0.009079 -0.017552 4.64784 11.11944 12.71252 0.012728 -0.008641 -0.023466 7.06311 8.64746 12.71252 -0.012728 0.008641 -0.023466 8.54347 18.46281 8.21283 0.009632 0.022642 0.014987 3.16748 1.30408 8.21283 -0.009632 -0.022642 0.014987 2.19369 1.21548 20.73888 0.001707 -0.003874 0.009879 9.51726 18.55142 20.73888 -0.001707 0.003874 0.009879 7.69903 8.49939 16.27091 -0.023591 0.016012 0.022043 4.01192 11.26750 16.27091 0.023591 -0.016012 0.022043 3.88282 9.80677 13.04893 -0.025762 -0.010489 0.009775 7.82813 9.96013 13.04893 0.025762 0.010489 0.009775 4.87539 16.05123 8.51829 -0.000710 -0.002396 -0.024101 6.83556 3.71567 8.51829 0.000710 0.002396 -0.024101 7.28797 4.08803 20.45490 -0.005668 0.006327 -0.011477 4.42299 15.67886 20.45490 0.005668 -0.006327 -0.011477 3.95105 6.04437 16.58608 -0.009283 0.005814 0.003718 7.75990 13.72253 16.58608 0.009283 -0.005814 0.003718 7.89142 13.83218 12.57090 0.011934 -0.011938 -0.020998 3.81953 5.93472 12.57090 -0.011934 0.011938 -0.020998 5.16517 16.92727 9.80053 -0.008963 0.039695 0.016043 6.54578 2.83962 9.80053 0.008963 -0.039695 0.016043 7.10300 2.80223 19.61663 -0.011510 -0.000874 -0.009812 4.60796 16.96466 19.61663 0.011510 0.000874 -0.009812 4.27747 6.99137 17.82348 -0.008510 0.003970 -0.010048 7.43348 12.77552 17.82348 0.008510 -0.003970 -0.010048 8.25438 12.85902 11.38722 -0.005248 0.002378 0.010551 3.45657 6.90788 11.38722 0.005248 -0.002378 0.010551 8.20981 5.92828 6.47336 0.010922 0.015962 0.014589 3.50114 13.83862 6.47336 -0.010922 -0.015962 0.014589 9.28421 15.92670 14.55441 0.002231 0.014258 0.002960 2.42674 3.84019 14.55441 -0.002231 -0.014258 0.002960 9.49469 6.79070 6.84182 0.007421 -0.008334 0.001182 2.21627 12.97620 6.84182 -0.007421 0.008334 0.001182 10.67202 16.66396 14.75582 0.004494 0.011486 0.001447 1.03894 3.10294 14.75582 -0.004494 -0.011486 0.001447 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000002 0.102464 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1067535237 eV energy without entropy= -1372.1067535237 energy(sigma->0) = -1372.10675352 d Force = 0.8268986E-03[-0.419E-03, 0.207E-02] d Energy = 0.8900203E-03-0.631E-04 d Force =-0.5051004E+01[-0.505E+01,-0.505E+01] d Ewald =-0.5051005E+01 0.986E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.2036866E-02 (-0.3631620E-01) number of electron 1119.9999905 magnetization augmentation part 70.0384007 magnetization free energy = -0.135023206894E+04 energy without entropy= -0.135023206894E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.7467866E-03 (-0.8852076E-03) number of electron 1119.9999905 magnetization augmentation part 70.0392072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0993 1.0993 free energy = -0.135023281572E+04 energy without entropy= -0.135023281572E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.5949485E-04 (-0.2854774E-04) number of electron 1119.9999905 magnetization augmentation part 70.0392072 magnetization free energy = -0.135023275623E+04 energy without entropy= -0.135023275623E+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 -39.5080 2 -39.5080 3 -38.0455 4 -38.0455 5 -39.1742 6 -39.1742 7 -37.6645 8 -37.6645 9 -37.9841 10 -37.9841 11 -37.2480 12 -37.2480 13 -36.9803 14 -36.9803 15 -38.5122 16 -38.5122 17 -41.7927 18 -43.8095 19 -43.3653 20 -41.8934 21 -42.3199 22 -42.3199 23 -41.1338 24 -41.1338 25 -42.1609 26 -42.1609 27 -41.1105 28 -41.1105 29 -40.9202 30 -40.9202 31 -42.6270 32 -42.6270 33 -98.1804 34 -98.1804 35 -97.3199 36 -97.3199 37 -96.4756 38 -96.4756 39 -98.9240 40 -98.9240 41 -98.2725 42 -98.2725 43 -96.3462 44 -96.3462 45 -96.9112 46 -96.9112 47 -98.1480 48 -98.1480 49 -97.1272 50 -97.1272 51 -96.3857 52 -96.3857 53 -96.6124 54 -96.6124 55 -95.9529 56 -95.9529 57 -95.8922 58 -95.8922 59 -95.7679 60 -95.7679 61 -94.3880 62 -94.3880 63 -97.2949 64 -97.2949 65 -77.7651 66 -77.7651 67 -76.2049 68 -76.2049 69 -76.4545 70 -76.4545 71 -77.9041 72 -77.9041 73 -77.8672 74 -77.8672 75 -76.7884 76 -76.7884 77 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156 -76.8478 157 -77.7564 158 -77.7564 159 -77.8835 160 -77.8835 161 -78.5289 162 -78.5289 163 -77.3608 164 -77.3608 165 -77.2052 166 -77.2052 167 -78.0664 168 -78.0664 169 -78.8878 170 -78.8878 171 -77.6633 172 -77.6633 173 -42.7043 174 -42.7043 175 -41.7149 176 -41.7149 177 -43.2902 178 -43.2902 179 -41.5973 180 -41.5973 181 -42.2263 182 -42.2263 183 -40.6792 184 -40.6792 185 -42.8822 186 -42.8822 187 -41.0909 188 -41.0909 189 -42.3810 190 -42.3810 191 -39.5338 192 -39.5338 193 -40.7786 194 -40.7786 195 -40.8589 196 -40.8589 197 -42.0800 198 -42.0800 199 -41.1633 200 -41.1633 201 -41.3430 202 -41.3430 203 -41.1899 204 -41.1899 205 -40.7788 206 -40.7788 207 -40.8269 208 -40.8269 209 -39.3935 210 -39.3935 211 -42.5706 212 -42.5706 213 -40.6420 214 -40.6420 215 -41.0783 216 -41.0783 217 -39.5275 218 -39.5275 219 -42.4036 220 -42.4036 221 -42.0854 222 -42.0854 223 -40.8972 224 -40.8972 225 -41.1079 226 -41.1079 227 -41.5020 228 -41.5020 229 -41.8106 230 -41.8106 231 -39.7617 232 -39.7617 233 -41.4377 234 -41.4377 235 -41.1070 236 -41.1070 237 -42.1115 238 -42.1115 239 -41.4605 240 -41.4605 241 -40.9173 242 -40.9173 243 -41.3424 244 -41.3424 245 -41.8801 246 -41.8801 247 -40.1665 248 -40.1665 249 -40.3563 250 -40.3563 251 -41.4541 252 -41.4541 253 -42.3957 254 -42.3957 255 -41.2638 256 -41.2638 257 -42.4008 258 -42.4008 259 -40.9717 260 -40.9717 E-fermi : -1.6286 XC(G=0): -5.0657 alpha+bet : -4.2727 Fermi energy: -1.6285582294 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 -31.9110 2.00000 4 -31.9110 2.00000 5 -31.2425 2.00000 6 -31.2425 2.00000 7 -30.7624 2.00000 8 -30.7624 2.00000 9 -30.7186 2.00000 10 -30.7186 2.00000 11 -30.3993 2.00000 12 -30.3993 2.00000 13 -29.9715 2.00000 14 -29.9715 2.00000 15 -29.7127 2.00000 16 -29.7127 2.00000 17 -27.3803 2.00000 18 -27.3372 2.00000 19 -26.6853 2.00000 20 -26.6395 2.00000 21 -26.6147 2.00000 22 -26.5790 2.00000 23 -26.5553 2.00000 24 -26.5083 2.00000 25 -25.7545 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-0.011800 2.18561 16.31140 19.45595 -0.013923 -0.002485 -0.011800 0.88528 6.51842 17.07073 0.007693 0.028890 0.031150 10.82567 13.24848 17.07073 -0.007693 -0.028890 0.031150 10.85699 13.24834 11.60379 -0.019653 0.004096 -0.004403 0.85396 6.51856 11.60379 0.019653 -0.004096 -0.004403 3.78759 19.05802 6.17841 -0.009044 0.006621 -0.024467 7.92336 0.70888 6.17841 0.009044 -0.006621 -0.024467 3.09323 9.11649 14.44877 0.016947 -0.004773 -0.011160 8.61772 10.65040 14.44877 -0.016947 0.004773 -0.011160 7.72323 9.33874 6.35154 0.005580 0.001321 -0.004931 3.98772 10.42815 6.35154 -0.005580 -0.001321 -0.004931 8.97136 19.23299 14.55232 -0.037789 0.018238 0.012622 2.73959 0.53391 14.55232 0.037789 -0.018238 0.012622 8.09811 15.34145 9.22979 -0.006892 0.007622 0.002588 3.61284 4.42544 9.22979 0.006892 -0.007622 0.002588 4.00329 4.23764 19.93885 0.006814 -0.012985 -0.006652 7.70766 15.52925 19.93885 -0.006814 0.012985 -0.006652 7.05105 5.41205 17.24737 -0.001946 0.011785 0.009018 4.65990 14.35485 17.24737 0.001946 -0.011785 0.009018 4.97457 14.07053 11.69496 -0.028552 0.004155 0.036576 6.73638 5.69637 11.69496 0.028552 -0.004155 0.036576 3.63676 19.20740 12.33657 0.000181 -0.003250 0.000587 8.07419 0.55950 12.33657 -0.000181 0.003250 0.000587 8.16509 0.67822 16.79081 0.017300 0.014406 -0.018883 3.54586 19.08867 16.79081 -0.017300 -0.014406 -0.018883 2.74445 9.07389 20.26921 0.006718 -0.014866 0.031819 8.96650 10.69301 20.26921 -0.006718 0.014866 0.031819 9.22204 10.55104 8.64529 -0.000608 0.008539 -0.019133 2.48891 9.21585 8.64529 0.000608 -0.008539 -0.019133 8.30158 19.16224 8.86905 -0.006965 -0.014197 0.005073 3.40937 0.60465 8.86905 0.006965 0.014197 0.005073 3.04501 0.86984 20.32250 0.029675 -0.004862 -0.001193 8.66594 18.89705 20.32250 -0.029675 0.004862 -0.001193 7.30368 9.27143 16.72622 -0.009151 0.006044 -0.008361 4.40727 10.49547 16.72622 0.009151 -0.006044 -0.008361 4.29920 10.30384 12.29221 0.010320 0.001585 0.025492 7.41175 9.46306 12.29221 -0.010320 -0.001585 0.025492 5.22508 16.01333 9.43793 0.015021 -0.016798 0.012357 6.48587 3.75357 9.43793 -0.015021 0.016798 0.012357 6.67115 3.68765 19.82087 0.004313 0.003735 -0.010958 5.03980 16.07925 19.82087 -0.004313 -0.003735 -0.010958 4.18154 6.04098 17.54035 -0.014739 -0.003563 -0.005680 7.52941 13.72592 17.54035 0.014739 0.003563 -0.005680 7.83856 13.73741 11.57770 0.013519 0.005338 -0.003434 3.87239 6.02948 11.57770 -0.013519 -0.005338 -0.003434 8.50909 6.82946 6.75844 0.002506 0.007567 0.006616 3.20186 12.93744 6.75844 -0.002506 -0.007567 0.006616 9.79499 16.73305 14.29078 0.001297 0.012122 0.018119 1.91597 3.03384 14.29078 -0.001297 -0.012122 0.018119 3.98987 18.08448 6.24072 0.000822 -0.008504 -0.000585 7.72108 1.68242 6.24072 -0.000822 0.008504 -0.000585 3.13316 8.13077 14.48902 0.017590 0.009460 -0.016595 8.57779 11.63613 14.48902 -0.017590 -0.009460 -0.016595 4.61204 19.52164 6.42736 -0.007654 0.004278 -0.015974 7.09891 0.24526 6.42736 0.007654 -0.004278 -0.015974 3.53922 9.41459 15.27902 0.008864 -0.009676 -0.005618 8.17173 10.35231 15.27902 -0.008864 0.009676 -0.005618 7.95960 8.35868 6.40585 0.000513 0.008813 0.010678 3.75135 11.40821 6.40585 -0.000513 -0.008813 0.010678 9.20935 18.25736 14.47228 0.004780 -0.009048 0.005141 2.50160 1.50954 14.47228 -0.004780 0.009048 0.005141 8.35346 9.76367 6.98130 -0.010894 -0.009768 0.003571 3.35749 10.00323 6.98130 0.010894 0.009768 0.003571 9.43472 19.54341 15.37028 0.006015 0.027376 0.016457 2.27623 0.22349 15.37028 -0.006015 -0.027376 0.016457 8.72926 14.66749 8.87661 0.001855 0.006780 -0.000384 2.98169 5.09940 8.87661 -0.001855 -0.006780 -0.000384 3.32316 4.93870 20.26535 -0.001214 -0.007485 0.015734 8.38779 14.82820 20.26535 0.001214 0.007485 0.015734 7.73068 4.76957 16.89325 0.003695 0.006254 -0.001689 3.98027 14.99733 16.89325 -0.003695 -0.006254 -0.001689 4.33472 14.80411 11.98954 0.029372 -0.003569 -0.017449 7.37623 4.96279 11.98954 -0.029372 0.003569 -0.017449 8.03262 16.03216 8.51266 0.005541 0.004364 0.001973 3.67833 3.73474 8.51266 -0.005541 -0.004364 0.001973 4.49517 3.95632 20.72953 0.000982 0.006509 -0.003578 7.21578 15.81058 20.72953 -0.000982 -0.006509 -0.003578 6.86038 6.03742 16.51435 -0.004128 0.009641 -0.010604 4.85058 13.72947 16.51435 0.004128 -0.009641 -0.010604 5.11977 13.53520 12.52522 -0.001498 0.001526 -0.006912 6.59119 6.23170 12.52522 0.001498 -0.001526 -0.006912 3.42926 18.25095 12.48016 -0.006360 0.009191 0.000829 8.28169 1.51595 12.48016 0.006360 -0.009191 0.000829 9.06427 0.85374 17.18824 0.009212 0.007287 0.007775 2.64668 18.91315 17.18824 -0.009212 -0.007287 0.007775 2.31213 8.18105 20.33713 -0.024012 -0.010906 -0.006275 9.39882 11.58585 20.33713 0.024012 0.010906 -0.006275 10.11865 10.71332 9.02649 -0.023250 -0.003597 0.000215 1.59230 9.05358 9.02649 0.023250 0.003597 0.000215 4.07465 19.55352 13.16018 -0.010196 -0.018294 0.005360 7.63630 0.21338 13.16018 0.010196 0.018294 0.005360 7.93535 1.58744 16.48653 -0.009010 0.013592 0.000115 3.77561 18.17945 16.48653 0.009010 -0.013592 0.000115 3.58405 8.94348 20.78069 0.021477 0.011867 0.002432 8.12690 10.82342 20.78069 -0.021477 -0.011867 0.002432 8.99952 11.45548 8.31163 -0.018983 -0.007339 0.015141 2.71143 8.31142 8.31163 0.018983 0.007339 0.015141 7.42066 18.87567 9.19501 -0.008489 -0.004144 0.002876 4.29030 0.89123 9.19501 0.008489 0.004144 0.002876 3.66926 1.61244 20.26212 0.005923 0.004804 -0.026596 8.04169 18.15446 20.26212 -0.005923 -0.004804 -0.026596 6.43533 8.95687 17.08532 0.017031 -0.005514 -0.013033 5.27563 10.81003 17.08532 -0.017031 0.005514 -0.013033 4.64849 11.11939 12.71214 0.025817 0.026162 -0.004745 7.06246 8.64751 12.71214 -0.025817 -0.026162 -0.004745 8.54343 18.46279 8.21321 0.007445 0.018129 0.011405 3.16752 1.30410 8.21321 -0.007445 -0.018129 0.011405 2.19432 1.21535 20.73843 -0.007200 0.001776 0.014809 9.51664 18.55155 20.73843 0.007200 -0.001776 0.014809 7.69832 8.49989 16.27062 -0.014748 0.008077 0.015128 4.01263 11.26701 16.27062 0.014748 -0.008077 0.015128 3.88306 9.80712 13.04908 -0.021463 -0.001317 0.003188 7.82789 9.95978 13.04908 0.021463 0.001317 0.003188 4.87617 16.05091 8.51821 -0.002104 -0.002744 -0.025507 6.83478 3.71598 8.51821 0.002104 0.002744 -0.025507 7.28857 4.08804 20.45384 -0.003389 0.004883 -0.009806 4.42238 15.67886 20.45384 0.003389 -0.004883 -0.009806 3.95070 6.04438 16.58576 -0.006132 0.003605 0.015924 7.76026 13.72252 16.58576 0.006132 -0.003605 0.015924 7.89183 13.83230 12.57058 0.011456 -0.011579 -0.020981 3.81913 5.93460 12.57058 -0.011456 0.011579 -0.020981 5.16559 16.92785 9.80021 -0.006846 0.014789 0.008092 6.54537 2.83905 9.80021 0.006846 -0.014789 0.008092 7.10268 2.80203 19.61619 -0.009152 -0.004881 -0.008570 4.60827 16.96487 19.61619 0.009152 0.004881 -0.008570 4.27665 6.99124 17.82323 -0.006488 0.009614 -0.006295 7.43430 12.77566 17.82323 0.006488 -0.009614 -0.006295 8.25424 12.85910 11.38692 -0.001732 -0.004055 0.009364 3.45671 6.90780 11.38692 0.001732 0.004055 0.009364 8.21006 5.92854 6.47373 0.004217 0.004920 0.011302 3.50089 13.83836 6.47373 -0.004217 -0.004920 0.011302 9.28423 15.92752 14.55476 -0.001872 0.007076 0.005485 2.42672 3.83937 14.55476 0.001872 -0.007076 0.005485 9.49468 6.79051 6.84203 -0.003419 -0.005610 0.001823 2.21627 12.97639 6.84203 0.003419 0.005610 0.001823 10.67219 16.66422 14.75642 -0.000235 0.011662 -0.001199 1.03876 3.10268 14.75642 0.000235 -0.011662 -0.001199 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000002 0.072322 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1093183346 eV energy without entropy= -1372.1093183346 energy(sigma->0) = -1372.10931833 d Force = 0.2507019E-02[ 0.177E-02, 0.325E-02] d Energy = 0.2564811E-02-0.578E-04 d Force =-0.4114096E+00[-0.413E+00,-0.410E+00] d Ewald =-0.4114099E+00 0.239E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002565 1 .order -0.002507 -0.003248 -0.001766 (g-gl).g = 0.883E-02 g.g = 0.118E-01 gl.gl = 0.151E-01 g(Force) = 0.118E-01 g(Stress)= 0.000E+00 ortho =-0.140E-02 gamma = 0.58381 trial = 0.29545 opt step = 0.64766 (harmonic = 0.64766) maximal distance =0.00797633 next E = -1372.110313 (d E = -0.00356) -------------------------------------------------------------------------------------------------------- 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 0.222 8.279 2 2.039 6.017 0.222 8.279 3 2.032 6.014 0.214 8.260 4 2.032 6.014 0.214 8.260 5 2.065 6.061 0.283 8.408 6 2.065 6.061 0.283 8.408 7 2.055 6.057 0.272 8.385 8 2.055 6.057 0.272 8.385 9 2.049 6.056 0.274 8.379 10 2.049 6.056 0.274 8.379 11 2.036 6.030 0.243 8.309 12 2.036 6.030 0.243 8.309 13 2.048 6.051 0.272 8.372 14 2.048 6.051 0.272 8.372 15 2.042 6.046 0.267 8.356 16 2.042 6.046 0.267 8.356 17 0.252 0.383 0.252 0.888 18 0.301 0.431 0.274 1.006 19 0.307 0.447 0.288 1.041 20 0.253 0.382 0.252 0.886 21 0.266 0.412 0.275 0.952 22 0.266 0.412 0.275 0.952 23 0.263 0.405 0.268 0.937 24 0.263 0.405 0.268 0.937 25 0.253 0.381 0.251 0.885 26 0.253 0.381 0.251 0.885 27 0.254 0.380 0.247 0.881 28 0.254 0.380 0.247 0.881 29 0.254 0.380 0.248 0.883 30 0.254 0.380 0.248 0.883 31 0.250 0.377 0.249 0.876 32 0.250 0.377 0.249 0.876 33 1.048 1.904 0.828 3.780 34 1.048 1.904 0.828 3.780 35 1.048 1.904 0.827 3.779 36 1.048 1.904 0.827 3.779 37 1.050 1.898 0.811 3.758 38 1.050 1.898 0.811 3.758 39 1.049 1.907 0.832 3.787 40 1.049 1.907 0.832 3.787 41 1.050 1.902 0.821 3.772 42 1.050 1.902 0.821 3.772 43 1.052 1.898 0.807 3.757 44 1.052 1.898 0.807 3.757 45 1.049 1.900 0.821 3.770 46 1.049 1.900 0.821 3.770 47 1.049 1.903 0.823 3.775 48 1.049 1.903 0.823 3.775 49 1.317 2.847 0.002 4.166 50 1.317 2.847 0.002 4.166 51 1.318 2.852 0.003 4.173 52 1.318 2.852 0.003 4.173 53 1.318 2.844 0.002 4.165 54 1.318 2.844 0.002 4.165 55 1.318 2.845 0.002 4.165 56 1.318 2.845 0.002 4.165 57 1.317 2.861 0.003 4.182 58 1.317 2.861 0.003 4.182 59 1.318 2.858 0.003 4.179 60 1.318 2.858 0.003 4.179 61 1.317 2.852 0.003 4.172 62 1.317 2.852 0.003 4.172 63 1.317 2.851 0.002 4.170 64 1.317 2.851 0.002 4.170 65 1.263 2.931 0.016 4.211 66 1.263 2.931 0.016 4.211 67 1.259 2.907 0.013 4.178 68 1.259 2.907 0.013 4.178 69 1.261 2.929 0.015 4.205 70 1.261 2.929 0.015 4.205 71 1.258 2.917 0.013 4.189 72 1.258 2.917 0.013 4.189 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 4.169 78 1.259 2.898 0.012 4.169 79 1.264 2.935 0.017 4.216 80 1.264 2.935 0.017 4.216 81 1.262 2.933 0.016 4.210 82 1.262 2.933 0.016 4.210 83 1.263 2.919 0.016 4.198 84 1.263 2.919 0.016 4.198 85 1.259 2.931 0.015 4.205 86 1.259 2.931 0.015 4.205 87 1.262 2.918 0.015 4.196 88 1.262 2.918 0.015 4.196 89 1.263 2.928 0.016 4.207 90 1.263 2.928 0.016 4.207 91 1.258 2.931 0.014 4.203 92 1.258 2.931 0.014 4.203 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 4.197 96 1.257 2.926 0.013 4.197 97 1.256 2.930 0.012 4.198 98 1.256 2.930 0.012 4.198 99 1.275 2.889 0.018 4.182 100 1.275 2.889 0.018 4.182 101 1.256 2.927 0.013 4.195 102 1.256 2.927 0.013 4.195 103 1.262 2.929 0.016 4.207 104 1.262 2.929 0.016 4.207 105 1.261 2.914 0.015 4.190 106 1.261 2.914 0.015 4.190 107 1.257 2.923 0.013 4.194 108 1.257 2.923 0.013 4.194 109 1.261 2.922 0.015 4.198 110 1.261 2.922 0.015 4.198 111 1.259 2.929 0.014 4.202 112 1.259 2.929 0.014 4.202 113 1.258 2.930 0.014 4.203 114 1.258 2.930 0.014 4.203 115 1.259 2.928 0.015 4.201 116 1.259 2.928 0.015 4.201 117 1.256 2.931 0.014 4.201 118 1.256 2.931 0.014 4.201 119 1.262 2.931 0.016 4.208 120 1.262 2.931 0.016 4.208 121 1.269 2.904 0.017 4.190 122 1.269 2.904 0.017 4.190 123 1.269 2.901 0.017 4.186 124 1.269 2.901 0.017 4.186 125 1.269 2.900 0.017 4.185 126 1.269 2.900 0.017 4.185 127 1.270 2.903 0.017 4.190 128 1.270 2.903 0.017 4.190 129 1.231 2.982 0.012 4.225 130 1.231 2.982 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 2.979 0.011 4.226 136 1.235 2.979 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 2.966 0.012 4.217 140 1.240 2.966 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 2.977 0.011 4.226 144 1.238 2.977 0.011 4.226 145 1.233 2.990 0.011 4.234 146 1.233 2.990 0.011 4.234 147 1.241 2.968 0.013 4.222 148 1.241 2.968 0.013 4.222 149 1.238 2.977 0.012 4.227 150 1.238 2.977 0.012 4.227 151 1.242 2.961 0.013 4.216 152 1.242 2.961 0.013 4.216 153 1.239 2.972 0.013 4.224 154 1.239 2.972 0.013 4.224 155 1.238 2.972 0.013 4.223 156 1.238 2.972 0.013 4.223 157 1.239 2.969 0.013 4.221 158 1.239 2.969 0.013 4.221 159 1.231 2.991 0.012 4.234 160 1.231 2.991 0.012 4.234 161 1.232 2.991 0.012 4.235 162 1.232 2.991 0.012 4.235 163 1.235 2.981 0.012 4.228 164 1.235 2.981 0.012 4.228 165 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 4.211 172 1.242 2.957 0.013 4.211 173 0.143 0.006 0.000 0.150 174 0.143 0.006 0.000 0.150 175 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 0.155 186 0.148 0.006 0.000 0.155 187 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 0.140 0.006 0.000 0.147 196 0.140 0.006 0.000 0.147 197 0.145 0.006 0.000 0.151 198 0.145 0.006 0.000 0.151 199 0.156 0.006 0.000 0.163 200 0.156 0.006 0.000 0.163 201 0.152 0.006 0.000 0.158 202 0.152 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 0.145 0.006 0.000 0.151 208 0.145 0.006 0.000 0.151 209 0.146 0.006 0.000 0.152 210 0.146 0.006 0.000 0.152 211 0.150 0.006 0.000 0.156 212 0.150 0.006 0.000 0.156 213 0.145 0.006 0.000 0.151 214 0.145 0.006 0.000 0.151 215 0.150 0.006 0.000 0.157 216 0.150 0.006 0.000 0.157 217 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 0.157 0.006 0.000 0.163 224 0.157 0.006 0.000 0.163 225 0.147 0.006 0.000 0.153 226 0.147 0.006 0.000 0.153 227 0.150 0.006 0.000 0.156 228 0.150 0.006 0.000 0.156 229 0.148 0.006 0.000 0.154 230 0.148 0.006 0.000 0.154 231 0.140 0.006 0.000 0.146 232 0.140 0.006 0.000 0.146 233 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 0.148 0.006 0.000 0.154 246 0.148 0.006 0.000 0.154 247 0.139 0.006 0.000 0.146 248 0.139 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 0.154 254 0.148 0.006 0.000 0.154 255 0.149 0.006 0.000 0.156 256 0.149 0.006 0.000 0.156 257 0.149 0.006 0.000 0.155 258 0.149 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 222.92 497.35 22.95 743.21 total amount of memory used by VASP MPI-rank0 362501. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 37280. kBytes fftplans : 21441. kBytes grid : 106969. kBytes one-center: 2109. kBytes wavefun : 164702. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 129321.141 User time (sec): 125984.289 System time (sec): 3336.856 Elapsed time (sec): 129650.887 Maximum memory used (kb): 565052. Average memory used (kb): N/A Minor page faults: 8273020 Major page faults: 0 Voluntary context switches: 53927