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 2023.05.12 10:13:05 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 = car_010_onelayer_differ_0.05_D2_normal_700_realspace_121_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 0.99 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Mg 13Apr2007 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 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 13.493 168.010 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 Cl 06Sep2000 : energy of atom 3 EATOM= -409.7259 kinetic energy error for atom= 0.0011 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 4 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: car_010_onelayer_differ_0.05_D2_normal_7 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 0.250 0.246 0.114- 23 3.23 19 3.24 15 3.28 2 0.750 0.754 0.114- 24 3.23 20 3.24 16 3.28 3 0.087 0.749 0.250- 15 3.19 29 3.23 14 3.24 24 3.25 27 3.26 19 3.28 5 4.20 4 0.587 0.251 0.250- 16 3.19 30 3.23 13 3.24 23 3.25 28 3.26 20 3.28 6 4.20 5 0.087 0.751 0.411- 17 3.19 27 3.23 14 3.24 26 3.25 29 3.26 21 3.28 3 4.20 6 0.587 0.249 0.411- 18 3.19 28 3.23 13 3.24 25 3.25 30 3.26 22 3.28 4 4.20 7 0.256 0.250 0.330- 31 2.04 37 2.06 35 2.06 33 2.06 41 2.07 39 2.07 8 0.756 0.750 0.330- 32 2.04 38 2.06 36 2.06 34 2.06 42 2.07 40 2.07 9 0.420 0.747 0.192- 63 2.06 51 2.06 47 2.07 59 2.07 55 2.07 43 2.08 10 0.920 0.253 0.192- 64 2.06 52 2.06 48 2.07 60 2.07 56 2.07 44 2.08 11 0.420 0.753 0.469- 65 2.06 53 2.06 49 2.07 61 2.07 57 2.07 45 2.08 12 0.920 0.247 0.469- 66 2.06 54 2.06 50 2.07 62 2.07 58 2.07 46 2.08 13 0.741 0.250 0.330- 6 3.24 4 3.24 14 0.241 0.750 0.330- 5 3.24 3 3.24 15 0.166 0.987 0.179- 3 3.19 1 3.28 16 0.666 0.013 0.179- 4 3.19 2 3.28 17 0.166 0.513 0.482- 5 3.19 18 0.666 0.487 0.482- 6 3.19 19 0.168 0.489 0.185- 1 3.24 3 3.28 20 0.668 0.511 0.185- 2 3.24 4 3.28 21 0.168 0.011 0.476- 5 3.28 22 0.668 0.989 0.476- 6 3.28 23 0.415 0.251 0.185- 1 3.23 4 3.25 24 0.915 0.749 0.185- 2 3.23 3 3.25 25 0.415 0.249 0.476- 6 3.25 26 0.915 0.751 0.476- 5 3.25 27 0.017 0.981 0.331- 5 3.23 3 3.26 28 0.517 0.019 0.331- 6 3.23 4 3.26 29 0.017 0.519 0.330- 3 3.23 5 3.26 30 0.517 0.481 0.330- 4 3.23 6 3.26 31 0.130 0.250 0.330- 70 0.98 68 0.98 7 2.04 32 0.630 0.750 0.330- 69 0.98 67 0.98 8 2.04 33 0.384 0.250 0.330- 73 0.99 71 0.99 7 2.06 34 0.884 0.750 0.330- 74 0.99 72 0.99 8 2.06 35 0.255 0.439 0.293- 76 0.98 79 0.99 7 2.06 36 0.755 0.561 0.293- 75 0.98 80 0.99 8 2.06 37 0.255 0.061 0.368- 78 0.98 81 0.99 7 2.06 38 0.755 0.939 0.368- 77 0.98 82 0.99 8 2.06 39 0.269 0.150 0.260- 89 0.98 86 0.99 7 2.07 40 0.769 0.850 0.260- 90 0.98 85 0.99 8 2.07 41 0.269 0.350 0.400- 87 0.98 84 0.99 7 2.07 42 0.769 0.650 0.400- 88 0.98 83 0.99 8 2.07 43 0.448 0.649 0.123- 94 0.98 95 0.99 9 2.08 44 0.948 0.351 0.123- 93 0.98 96 0.99 10 2.08 45 0.448 0.851 0.538- 92 0.98 97 0.99 11 2.08 46 0.948 0.149 0.538- 91 0.98 98 0.99 12 2.08 47 0.295 0.735 0.175- 105 0.98 100 0.99 9 2.07 48 0.795 0.265 0.175- 106 0.98 99 0.99 10 2.07 49 0.295 0.765 0.486- 103 0.98 102 0.99 11 2.07 50 0.795 0.235 0.486- 104 0.98 101 0.99 12 2.07 51 0.428 0.936 0.154- 113 0.99 109 0.99 9 2.06 52 0.928 0.064 0.154- 114 0.99 110 0.99 10 2.06 53 0.428 0.564 0.507- 111 0.99 107 0.99 11 2.06 54 0.928 0.436 0.507- 112 0.99 108 0.99 12 2.06 55 0.393 0.847 0.260- 121 0.99 117 0.99 9 2.07 56 0.893 0.153 0.260- 122 0.99 118 0.99 10 2.07 57 0.393 0.653 0.401- 119 0.99 115 0.99 11 2.07 58 0.893 0.347 0.401- 120 0.99 116 0.99 12 2.07 59 0.546 0.763 0.208- 127 0.99 125 0.99 9 2.07 60 0.046 0.237 0.208- 128 0.99 126 0.99 10 2.07 61 0.546 0.737 0.453- 129 0.99 123 0.99 11 2.07 62 0.046 0.263 0.453- 130 0.99 124 0.99 12 2.07 63 0.417 0.557 0.229- 131 0.99 135 0.99 9 2.06 64 0.917 0.443 0.229- 132 0.99 136 0.99 10 2.06 65 0.417 0.943 0.432- 133 0.99 137 0.99 11 2.06 66 0.917 0.057 0.432- 134 0.99 138 0.99 12 2.06 67 0.594 0.667 0.328- 32 0.98 68 0.094 0.333 0.328- 31 0.98 69 0.594 0.833 0.333- 32 0.98 70 0.094 0.167 0.333- 31 0.98 71 0.421 0.333 0.330- 33 0.99 72 0.921 0.667 0.330- 34 0.99 73 0.421 0.167 0.331- 33 0.99 74 0.921 0.833 0.331- 34 0.99 75 0.732 0.552 0.258- 36 0.98 76 0.232 0.448 0.258- 35 0.98 77 0.732 0.948 0.403- 38 0.98 78 0.232 0.052 0.403- 37 0.98 79 0.253 0.534 0.308- 35 0.99 80 0.753 0.466 0.308- 36 0.99 81 0.253 0.966 0.353- 37 0.99 82 0.753 0.034 0.353- 38 0.99 83 0.732 0.594 0.423- 42 0.99 84 0.232 0.406 0.423- 41 0.99 85 0.732 0.906 0.238- 40 0.99 86 0.232 0.094 0.238- 39 0.99 87 0.319 0.328 0.420- 41 0.98 88 0.819 0.672 0.420- 42 0.98 89 0.319 0.172 0.241- 39 0.98 90 0.819 0.828 0.241- 40 0.98 91 0.996 0.174 0.559- 46 0.98 92 0.496 0.826 0.559- 45 0.98 93 0.996 0.326 0.101- 44 0.98 94 0.496 0.674 0.101- 43 0.98 95 0.410 0.595 0.100- 43 0.99 96 0.910 0.405 0.100- 44 0.99 97 0.410 0.905 0.560- 45 0.99 98 0.910 0.095 0.560- 46 0.99 99 0.759 0.348 0.177- 48 0.99 100 0.259 0.652 0.177- 47 0.99 101 0.759 0.152 0.484- 50 0.99 102 0.259 0.848 0.484- 49 0.99 103 0.259 0.682 0.489- 49 0.98 104 0.759 0.318 0.489- 50 0.98 105 0.259 0.818 0.172- 47 0.98 106 0.759 0.182 0.172- 48 0.98 107 0.406 0.555 0.542- 53 0.99 108 0.906 0.445 0.542- 54 0.99 109 0.406 0.945 0.119- 51 0.99 110 0.906 0.055 0.119- 52 0.99 111 0.426 0.468 0.492- 53 0.99 112 0.926 0.532 0.492- 54 0.99 113 0.426 0.032 0.169- 51 0.99 114 0.926 0.968 0.169- 52 0.99 115 0.344 0.679 0.380- 57 0.99 116 0.844 0.321 0.380- 58 0.99 117 0.344 0.821 0.281- 55 0.99 118 0.844 0.179 0.281- 56 0.99 119 0.432 0.604 0.378- 57 0.99 120 0.932 0.396 0.378- 58 0.99 121 0.432 0.896 0.283- 55 0.99 122 0.932 0.104 0.283- 56 0.99 123 0.579 0.655 0.462- 61 0.99 124 0.079 0.345 0.462- 62 0.99 125 0.579 0.845 0.199- 59 0.99 126 0.079 0.155 0.199- 60 0.99 127 0.582 0.681 0.205- 59 0.99 128 0.082 0.319 0.205- 60 0.99 129 0.582 0.819 0.456- 61 0.99 130 0.082 0.181 0.456- 62 0.99 131 0.443 0.542 0.262- 63 0.99 132 0.943 0.458 0.262- 64 0.99 133 0.443 0.958 0.398- 65 0.99 134 0.943 0.042 0.398- 66 0.99 135 0.412 0.463 0.213- 63 0.99 136 0.912 0.537 0.213- 64 0.99 137 0.412 0.037 0.448- 65 0.99 138 0.912 0.963 0.448- 66 0.99 LATTYP: Found a simple orthorhombic cell. ALAT = 9.5510000000 B/A-ratio = 1.6876766831 C/A-ratio = 2.7222280389 Lattice vectors: A1 = ( 0.0000000000, -9.5510000000, 0.0000000000) A2 = ( 16.1190000000, 0.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 26.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . The point group associated with its full space group is C_1h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . The point group associated with its full space group is C_1h. Subroutine INISYM returns: Found 2 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 4002.7668 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 position of ions in fractional coordinates (direct lattice) 0.250000000 0.245510430 0.114307690 0.750000000 0.754489570 0.114307690 0.087362640 0.748948380 0.249698600 0.587362640 0.251051620 0.249698600 0.087362640 0.751051620 0.411070630 0.587362640 0.248948380 0.411070630 0.256070300 0.250000000 0.330384620 0.756070300 0.750000000 0.330384620 0.420403250 0.747135470 0.191641050 0.920403250 0.252864530 0.191641050 0.420403250 0.752864530 0.469128180 0.920403250 0.247135470 0.469128180 0.740522650 0.250000000 0.330384620 0.240522650 0.750000000 0.330384620 0.165660650 0.986901410 0.178807320 0.665660650 0.013098590 0.178807320 0.165660650 0.513098590 0.481961910 0.665660650 0.486901410 0.481961910 0.167923310 0.488590490 0.184563050 0.667923310 0.511409510 0.184563050 0.167923310 0.011409510 0.476206180 0.667923310 0.988590490 0.476206180 0.414691690 0.251101510 0.185172400 0.914691690 0.748898490 0.185172400 0.414691690 0.248898490 0.475596830 0.914691690 0.751101510 0.475596830 0.017317740 0.980704990 0.330820780 0.517317740 0.019295010 0.330820780 0.017317740 0.519295010 0.329948450 0.517317740 0.480704990 0.329948450 0.129797640 0.250000000 0.330384620 0.629797640 0.750000000 0.330384620 0.384037830 0.250000000 0.330384620 0.884037830 0.750000000 0.330384620 0.254733230 0.439324290 0.292669680 0.754733230 0.560675710 0.292669680 0.254733230 0.060675710 0.368099550 0.754733230 0.939324290 0.368099550 0.268900440 0.150311150 0.260311250 0.768900440 0.849688850 0.260311250 0.268900440 0.349688850 0.400457980 0.768900440 0.650311150 0.400457980 0.447807420 0.648547610 0.122569650 0.947807420 0.351452390 0.122569650 0.447807420 0.851452390 0.538199590 0.947807420 0.148547610 0.538199590 0.295445880 0.734782720 0.174559700 0.795445880 0.265217280 0.174559700 0.295445880 0.765217280 0.486209530 0.795445880 0.234782720 0.486209530 0.427944750 0.936445900 0.154042110 0.927944750 0.063554100 0.154042110 0.427944750 0.563554100 0.506727120 0.927944750 0.436445900 0.506727120 0.392763770 0.847144000 0.260100740 0.892763770 0.152856000 0.260100740 0.392763770 0.652856000 0.400668490 0.892763770 0.347144000 0.400668490 0.545531560 0.762705770 0.208264230 0.045531560 0.237294230 0.208264230 0.545531560 0.737294230 0.452505000 0.045531560 0.262705770 0.452505000 0.417001820 0.556808420 0.228637310 0.917001820 0.443191580 0.228637310 0.417001820 0.943191580 0.432131920 0.917001820 0.056808420 0.432131920 0.593914430 0.667070630 0.327587360 0.093914430 0.332929370 0.327587360 0.593914430 0.832929370 0.333181870 0.093914430 0.167070630 0.333181870 0.420565160 0.332829020 0.329784680 0.920565160 0.667170980 0.329784680 0.420565160 0.167170980 0.330984550 0.920565160 0.832829020 0.330984550 0.731579310 0.552474120 0.257769940 0.231579310 0.447525880 0.257769940 0.731579310 0.947525880 0.402999290 0.231579310 0.052474120 0.402999290 0.253158990 0.534079290 0.307604830 0.753158990 0.465920710 0.307604830 0.253158990 0.965920710 0.353164400 0.753158990 0.034079290 0.353164400 0.732445720 0.594381700 0.422899560 0.232445720 0.405618300 0.422899560 0.732445720 0.905618300 0.237869670 0.232445720 0.094381700 0.237869670 0.319365230 0.328263050 0.420226400 0.819365230 0.671736950 0.420226400 0.319365230 0.171736950 0.240542830 0.819365230 0.828263050 0.240542830 0.996323750 0.173523250 0.559308110 0.496323750 0.826476750 0.559308110 0.996323750 0.326476750 0.101461120 0.496323750 0.673523250 0.101461120 0.410016130 0.594642760 0.100304640 0.910016130 0.405357240 0.100304640 0.410016130 0.905357240 0.560464590 0.910016130 0.094642760 0.560464590 0.758890290 0.347834170 0.176664400 0.258890290 0.652165830 0.176664400 0.758890290 0.152165830 0.484104830 0.258890290 0.847834170 0.484104830 0.259347190 0.682475030 0.488971100 0.759347190 0.317524970 0.488971100 0.259347190 0.817524970 0.171798130 0.759347190 0.182475030 0.171798130 0.405524560 0.554554380 0.541849750 0.905524560 0.445445620 0.541849750 0.405524560 0.945445620 0.118919480 0.905524560 0.054554380 0.118919480 0.426109020 0.468407310 0.492104010 0.926109020 0.531592690 0.492104010 0.426109020 0.031592690 0.168665220 0.926109020 0.968407310 0.168665220 0.344290950 0.679012520 0.379665810 0.844290950 0.320987480 0.379665810 0.344290950 0.820987480 0.281103420 0.844290950 0.179012520 0.281103420 0.432431380 0.603747380 0.378172570 0.932431380 0.396252620 0.378172570 0.432431380 0.896252620 0.282596660 0.932431380 0.103747380 0.282596660 0.578961580 0.654754970 0.461879470 0.078961580 0.345245030 0.461879470 0.578961580 0.845245030 0.198889760 0.078961580 0.154754970 0.198889760 0.582153050 0.680602870 0.204857980 0.082153050 0.319397130 0.204857980 0.582153050 0.819397130 0.455911250 0.082153050 0.180602870 0.455911250 0.443295240 0.542296760 0.262430720 0.943295240 0.457703240 0.262430720 0.443295240 0.957703240 0.398338510 0.943295240 0.042296760 0.398338510 0.411921380 0.463235220 0.212908360 0.911921380 0.536764780 0.212908360 0.411921380 0.036764780 0.447860870 0.911921380 0.963235220 0.447860870 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.062038588 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.052350539 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.038461538 0.000000000 0.000000000 1.000000000 Length of vectors 0.062038588 0.052350539 0.038461538 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 0.000000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.052351 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 320 number of dos NEDOS = 301 number of ions NIONS = 138 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2619 max aug-charges IRDMAX= 13701 dimension x,y,z NGX = 108 NGY = 64 NGZ = 168 dimension x,y,z NGXF= 216 NGYF= 128 NGZF= 336 support grid NGXF= 216 NGYF= 128 NGZF= 336 ions per type = 6 6 18 36 72 NGX,Y,Z is equivalent to a cutoff of 11.14, 11.14, 10.74 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.28, 22.28, 21.48 a.u. SYSTEM = car_010_onelayer_differ_0.05_D2_normal_7 POSCAR = car_010_onelayer_differ_0.05_D2_normal_7 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. 34.77 20.60 56.09*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 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= -0.594E-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 35.45 16.00 1.00 Ionic Valenz ZVAL = 9.00 2.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.36 0.99 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 480.0000 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 = 0.78E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 29.01 195.74 Fermi-wavevector in a.u.,A,eV,Ry = 0.807300 1.525576 8.867378 0.651734 Thomas-Fermi vector in A = 1.915894 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 80 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 : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.500 0.00000000 0.05235054 0.00000000 0.500 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.500 0.00000000 0.50000000 0.00000000 0.500 position of ions in fractional coordinates (direct lattice) 0.25000000 0.24551043 0.11430769 0.75000000 0.75448957 0.11430769 0.08736264 0.74894838 0.24969860 0.58736264 0.25105162 0.24969860 0.08736264 0.75105162 0.41107063 0.58736264 0.24894838 0.41107063 0.25607030 0.25000000 0.33038462 0.75607030 0.75000000 0.33038462 0.42040325 0.74713547 0.19164105 0.92040325 0.25286453 0.19164105 0.42040325 0.75286453 0.46912818 0.92040325 0.24713547 0.46912818 0.74052265 0.25000000 0.33038462 0.24052265 0.75000000 0.33038462 0.16566065 0.98690141 0.17880732 0.66566065 0.01309859 0.17880732 0.16566065 0.51309859 0.48196191 0.66566065 0.48690141 0.48196191 0.16792331 0.48859049 0.18456305 0.66792331 0.51140951 0.18456305 0.16792331 0.01140951 0.47620618 0.66792331 0.98859049 0.47620618 0.41469169 0.25110151 0.18517240 0.91469169 0.74889849 0.18517240 0.41469169 0.24889849 0.47559683 0.91469169 0.75110151 0.47559683 0.01731774 0.98070499 0.33082078 0.51731774 0.01929501 0.33082078 0.01731774 0.51929501 0.32994845 0.51731774 0.48070499 0.32994845 0.12979764 0.25000000 0.33038462 0.62979764 0.75000000 0.33038462 0.38403783 0.25000000 0.33038462 0.88403783 0.75000000 0.33038462 0.25473323 0.43932429 0.29266968 0.75473323 0.56067571 0.29266968 0.25473323 0.06067571 0.36809955 0.75473323 0.93932429 0.36809955 0.26890044 0.15031115 0.26031125 0.76890044 0.84968885 0.26031125 0.26890044 0.34968885 0.40045798 0.76890044 0.65031115 0.40045798 0.44780742 0.64854761 0.12256965 0.94780742 0.35145239 0.12256965 0.44780742 0.85145239 0.53819959 0.94780742 0.14854761 0.53819959 0.29544588 0.73478272 0.17455970 0.79544588 0.26521728 0.17455970 0.29544588 0.76521728 0.48620953 0.79544588 0.23478272 0.48620953 0.42794475 0.93644590 0.15404211 0.92794475 0.06355410 0.15404211 0.42794475 0.56355410 0.50672712 0.92794475 0.43644590 0.50672712 0.39276377 0.84714400 0.26010074 0.89276377 0.15285600 0.26010074 0.39276377 0.65285600 0.40066849 0.89276377 0.34714400 0.40066849 0.54553156 0.76270577 0.20826423 0.04553156 0.23729423 0.20826423 0.54553156 0.73729423 0.45250500 0.04553156 0.26270577 0.45250500 0.41700182 0.55680842 0.22863731 0.91700182 0.44319158 0.22863731 0.41700182 0.94319158 0.43213192 0.91700182 0.05680842 0.43213192 0.59391443 0.66707063 0.32758736 0.09391443 0.33292937 0.32758736 0.59391443 0.83292937 0.33318187 0.09391443 0.16707063 0.33318187 0.42056516 0.33282902 0.32978468 0.92056516 0.66717098 0.32978468 0.42056516 0.16717098 0.33098455 0.92056516 0.83282902 0.33098455 0.73157931 0.55247412 0.25776994 0.23157931 0.44752588 0.25776994 0.73157931 0.94752588 0.40299929 0.23157931 0.05247412 0.40299929 0.25315899 0.53407929 0.30760483 0.75315899 0.46592071 0.30760483 0.25315899 0.96592071 0.35316440 0.75315899 0.03407929 0.35316440 0.73244572 0.59438170 0.42289956 0.23244572 0.40561830 0.42289956 0.73244572 0.90561830 0.23786967 0.23244572 0.09438170 0.23786967 0.31936523 0.32826305 0.42022640 0.81936523 0.67173695 0.42022640 0.31936523 0.17173695 0.24054283 0.81936523 0.82826305 0.24054283 0.99632375 0.17352325 0.55930811 0.49632375 0.82647675 0.55930811 0.99632375 0.32647675 0.10146112 0.49632375 0.67352325 0.10146112 0.41001613 0.59464276 0.10030464 0.91001613 0.40535724 0.10030464 0.41001613 0.90535724 0.56046459 0.91001613 0.09464276 0.56046459 0.75889029 0.34783417 0.17666440 0.25889029 0.65216583 0.17666440 0.75889029 0.15216583 0.48410483 0.25889029 0.84783417 0.48410483 0.25934719 0.68247503 0.48897110 0.75934719 0.31752497 0.48897110 0.25934719 0.81752497 0.17179813 0.75934719 0.18247503 0.17179813 0.40552456 0.55455438 0.54184975 0.90552456 0.44544562 0.54184975 0.40552456 0.94544562 0.11891948 0.90552456 0.05455438 0.11891948 0.42610902 0.46840731 0.49210401 0.92610902 0.53159269 0.49210401 0.42610902 0.03159269 0.16866522 0.92610902 0.96840731 0.16866522 0.34429095 0.67901252 0.37966581 0.84429095 0.32098748 0.37966581 0.34429095 0.82098748 0.28110342 0.84429095 0.17901252 0.28110342 0.43243138 0.60374738 0.37817257 0.93243138 0.39625262 0.37817257 0.43243138 0.89625262 0.28259666 0.93243138 0.10374738 0.28259666 0.57896158 0.65475497 0.46187947 0.07896158 0.34524503 0.46187947 0.57896158 0.84524503 0.19888976 0.07896158 0.15475497 0.19888976 0.58215305 0.68060287 0.20485798 0.08215305 0.31939713 0.20485798 0.58215305 0.81939713 0.45591125 0.08215305 0.18060287 0.45591125 0.44329524 0.54229676 0.26243072 0.94329524 0.45770324 0.26243072 0.44329524 0.95770324 0.39833851 0.94329524 0.04229676 0.39833851 0.41192138 0.46323522 0.21290836 0.91192138 0.53676478 0.21290836 0.41192138 0.03676478 0.44786087 0.91192138 0.96323522 0.44786087 position of ions in cartesian coordinates (Angst): 4.02975000 2.34487012 2.97199994 12.08925000 7.20612988 2.97199994 1.40819839 7.15320598 6.49216360 9.46769839 2.39779402 6.49216360 1.40819839 7.17329402 10.68783638 9.46769839 2.37770598 10.68783638 4.12759717 2.38775000 8.59000012 12.18709717 7.16325000 8.59000012 6.77647999 7.13589087 4.98266730 14.83597999 2.41510913 4.98266730 6.77647999 7.19060913 12.19733268 14.83597999 2.36039087 12.19733268 11.93648460 2.38775000 8.59000012 3.87698460 7.16325000 8.59000012 2.67028402 9.42589537 4.64899032 10.72978402 0.12510463 4.64899032 2.67028402 4.90060463 12.53100966 10.72978402 4.65039537 12.53100966 2.70675583 4.66652777 4.79863930 10.76625583 4.88447223 4.79863930 2.70675583 0.10897223 12.38136068 10.76625583 9.44202777 12.38136068 6.68441535 2.39827052 4.81448240 14.74391535 7.15272948 4.81448240 6.68441535 2.37722948 12.36551758 14.74391535 7.17377052 12.36551758 0.27914465 9.36671336 8.60134028 8.33864465 0.18428664 8.60134028 0.27914465 4.95978664 8.57865970 8.33864465 4.59121336 8.57865970 2.09220816 2.38775000 8.59000012 10.15170816 7.16325000 8.59000012 6.19030578 2.38775000 8.59000012 14.24980578 7.16325000 8.59000012 4.10604493 4.19598629 7.60941168 12.16554493 5.35501371 7.60941168 4.10604493 0.57951371 9.57058830 12.16554493 8.97148629 9.57058830 4.33440619 1.43562179 6.76809250 12.39390619 8.11537821 6.76809250 4.33440619 3.33987821 10.41190748 12.39390619 6.21112179 10.41190748 7.21820780 6.19427822 3.18681090 15.27770780 3.35672178 3.18681090 7.21820780 8.13222178 13.99318934 15.27770780 1.41877822 13.99318934 4.76229214 7.01790976 4.53855220 12.82179214 2.53309024 4.53855220 4.76229214 7.30859024 12.64144778 12.82179214 2.24240976 12.64144778 6.89804143 8.94399479 4.00509486 14.95754143 0.60700521 4.00509486 6.89804143 5.38250521 13.17490512 14.95754143 4.16849479 13.17490512 6.33095921 8.09107234 6.76261924 14.39045921 1.45992766 6.76261924 6.33095921 6.23542766 10.41738074 14.39045921 3.31557234 10.41738074 8.79342322 7.28460281 5.41486998 0.73392322 2.26639719 5.41486998 8.79342322 7.04189719 11.76513000 0.73392322 2.50910281 11.76513000 6.72165234 5.31807722 5.94457006 14.78115234 4.23292278 5.94457006 6.72165234 9.00842278 11.23542992 14.78115234 0.54257722 11.23542992 9.57330670 6.37119159 8.51727136 1.51380670 3.17980841 8.51727136 9.57330670 7.95530841 8.66272862 1.51380670 1.59569159 8.66272862 6.77908981 3.17884997 8.57440168 14.83858981 6.37215003 8.57440168 6.77908981 1.59665003 8.60559830 14.83858981 7.95434997 8.60559830 11.79232690 5.27668032 6.70201844 3.73282690 4.27431968 6.70201844 11.79232690 9.04981968 10.47798154 3.73282690 0.50118032 10.47798154 4.08066976 5.10099130 7.99772558 12.14016976 4.45000870 7.99772558 4.08066976 9.22550870 9.18227440 12.14016976 0.32549130 9.18227440 11.80629256 5.67693962 10.99538856 3.74679256 3.87406038 10.99538856 11.80629256 8.64956038 6.18461142 3.74679256 0.90143962 6.18461142 5.14784814 3.13524039 10.92588640 13.20734814 6.41575961 10.92588640 5.14784814 1.64025961 6.25411358 13.20734814 7.91074039 6.25411358 16.05974253 1.65732056 14.54201086 8.00024253 7.89367944 14.54201086 16.05974253 3.11817944 2.63798912 8.00024253 6.43282056 2.63798912 6.60905000 5.67943300 2.60792064 14.66855000 3.87156700 2.60792064 6.60905000 8.64706700 14.57207934 14.66855000 0.90393300 14.57207934 12.23255258 3.32216416 4.59327440 4.17305258 6.22883584 4.59327440 12.23255258 1.45333584 12.58672558 4.17305258 8.09766416 12.58672558 4.18041736 6.51831901 12.71324860 12.23991736 3.03268099 12.71324860 4.18041736 7.80818099 4.46675138 12.23991736 1.74281901 4.46675138 6.53665038 5.29654888 14.08809350 14.59615038 4.25445112 14.08809350 6.53665038 9.02995112 3.09190648 14.59615038 0.52104888 3.09190648 6.86845129 4.47375822 12.79470426 14.92795129 5.07724178 12.79470426 6.86845129 0.30174178 4.38529572 14.92795129 9.24925822 4.38529572 5.54962582 6.48524858 9.87131106 13.60912582 3.06575142 9.87131106 5.54962582 7.84125142 7.30868892 13.60912582 1.70974858 7.30868892 6.97036141 5.76639123 9.83248682 15.02986141 3.78460877 9.83248682 6.97036141 8.56010877 7.34751316 15.02986141 0.99089123 7.34751316 9.33228171 6.25356472 12.00886622 1.27278171 3.29743528 12.00886622 9.33228171 8.07293528 5.17113376 1.27278171 1.47806472 5.17113376 9.38372501 6.50043801 5.32630748 1.32422501 3.05056199 5.32630748 9.38372501 7.82606199 11.85369250 1.32422501 1.72493801 11.85369250 7.14547597 5.17947635 6.82319872 15.20497597 4.37152365 6.82319872 7.14547597 9.14702365 10.35680126 15.20497597 0.40397635 10.35680126 6.63976072 4.42435959 5.53561736 14.69926072 5.12664041 5.53561736 6.63976072 0.35114041 11.64438262 14.69926072 9.19985959 11.64438262 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 168441 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 168298 maximum and minimum number of plane-waves per node : 168441 168298 maximum number of plane-waves: 168441 maximum index in each direction: IXMAX= 34 IYMAX= 20 IZMAX= 56 IXMIN= -34 IYMIN= -21 IZMIN= -56 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 140 to avoid them WARNING: aliasing errors must be expected set NGY to 84 to avoid them WARNING: aliasing errors must be expected set NGZ to 240 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 187510. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 16620. kBytes fftplans : 14803. kBytes grid : 70758. kBytes one-center: 1119. kBytes wavefun : 54210. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 69 NGY = 41 NGZ =113 (NGX =216 NGY =128 NGZ =336) gives a total of 319677 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 480.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2490 Maximum index for augmentation-charges 661 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.112 Maximum number of real-space cells 3x 4x 2 Maximum number of reciprocal cells 3x 2x 4 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4827261E+04 (-0.2165801E+05) number of electron 480.0000000 magnetization augmentation part 480.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -102822.02747505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1456.37447867 PAW double counting = 22440.37820650 -22166.37111058 entropy T*S EENTRO = -0.03517505 eigenvalues EBANDS = -1554.34269360 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4827.26074464 eV energy without entropy = 4827.29591968 energy(sigma->0) = 4827.27833216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.4587796E+04 (-0.4446191E+04) number of electron 480.0000000 magnetization augmentation part 480.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -102822.02747505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1456.37447867 PAW double counting = 22440.37820650 -22166.37111058 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6142.17365380 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 239.46495948 eV energy without entropy = 239.46495948 energy(sigma->0) = 239.46495948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9091456E+03 (-0.9060725E+03) number of electron 480.0000000 magnetization augmentation part 480.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -102822.02747505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1456.37447867 PAW double counting = 22440.37820650 -22166.37111058 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7051.31926735 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -669.68065407 eV energy without entropy = -669.68065407 energy(sigma->0) = -669.68065407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2884447E+02 (-0.2877078E+02) number of electron 480.0000000 magnetization augmentation part 480.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -102822.02747505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1456.37447867 PAW double counting = 22440.37820650 -22166.37111058 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7080.16373285 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -698.52511957 eV energy without entropy = -698.52511957 energy(sigma->0) = -698.52511957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.8733951E+00 (-0.8728022E+00) number of electron 479.9999805 magnetization augmentation part 21.7198824 magnetization Broyden mixing: rms(total) = 0.46137E+01 rms(broyden)= 0.46134E+01 rms(prec ) = 0.48674E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -102822.02747505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1456.37447867 PAW double counting = 22440.37820650 -22166.37111058 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7081.03712794 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -699.39851466 eV energy without entropy = -699.39851466 energy(sigma->0) = -699.39851466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5775476E+02 (-0.2323983E+02) number of electron 479.9999828 magnetization augmentation part 17.7438584 magnetization Broyden mixing: rms(total) = 0.18901E+01 rms(broyden)= 0.18899E+01 rms(prec ) = 0.19499E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9666 0.9666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -103731.12066910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1505.94200458 PAW double counting = 26363.54732047 -26109.19121417 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6144.10571033 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -641.64375480 eV energy without entropy = -641.64375480 energy(sigma->0) = -641.64375480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1900643E+01 (-0.9581178E+00) number of electron 479.9999829 magnetization augmentation part 17.6155560 magnetization Broyden mixing: rms(total) = 0.12395E+01 rms(broyden)= 0.12395E+01 rms(prec ) = 0.12816E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6504 1.0922 2.2086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -103941.60108177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1514.80964267 PAW double counting = 28628.75426268 -28377.22041533 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5937.77003426 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -639.74311225 eV energy without entropy = -639.74311225 energy(sigma->0) = -639.74311225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1922432E+01 (-0.2676284E+00) number of electron 479.9999828 magnetization augmentation part 17.8213489 magnetization Broyden mixing: rms(total) = 0.21381E+00 rms(broyden)= 0.21380E+00 rms(prec ) = 0.26031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5027 2.5019 1.0030 1.0030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -104216.68529570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1524.35428549 PAW double counting = 31943.86139543 -31695.16621668 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5667.46936211 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.82067984 eV energy without entropy = -637.82067984 energy(sigma->0) = -637.82067984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2839656E+00 (-0.7154925E-01) number of electron 479.9999828 magnetization augmentation part 17.6837590 magnetization Broyden mixing: rms(total) = 0.12461E+00 rms(broyden)= 0.12461E+00 rms(prec ) = 0.16486E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 2.4417 1.0238 1.0238 1.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -104309.22738247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1526.60406421 PAW double counting = 32335.88139088 -32087.46495903 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5576.61434156 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.53671422 eV energy without entropy = -637.53671422 energy(sigma->0) = -637.53671422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1397583E+00 (-0.1638878E-01) number of electron 479.9999828 magnetization augmentation part 17.6208408 magnetization Broyden mixing: rms(total) = 0.73326E-01 rms(broyden)= 0.73325E-01 rms(prec ) = 0.11231E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 2.3771 1.2088 1.0036 1.0908 1.0908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -104358.33198782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1526.58862433 PAW double counting = 32229.51805836 -31980.53582595 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5527.92033863 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.39695597 eV energy without entropy = -637.39695597 energy(sigma->0) = -637.39695597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.7820427E-01 (-0.2852287E-02) number of electron 479.9999828 magnetization augmentation part 17.6164883 magnetization Broyden mixing: rms(total) = 0.53917E-01 rms(broyden)= 0.53917E-01 rms(prec ) = 0.88396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6359 2.9112 2.6467 1.1128 1.1128 1.1256 0.9061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -104394.50048689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1526.68272200 PAW double counting = 32150.89718746 -31901.70237000 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5491.98031801 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.31875170 eV energy without entropy = -637.31875170 energy(sigma->0) = -637.31875170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1414328E+00 (-0.1291065E-01) number of electron 479.9999828 magnetization augmentation part 17.6210824 magnetization Broyden mixing: rms(total) = 0.34122E-01 rms(broyden)= 0.34120E-01 rms(prec ) = 0.43499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5900 3.4829 2.4874 1.1401 1.1401 1.0329 1.0329 0.8137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -104510.01008948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.10928199 PAW double counting = 32009.65767301 -31759.93897003 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5377.27972809 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.17731886 eV energy without entropy = -637.17731886 energy(sigma->0) = -637.17731886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2796030E-02 (-0.5822660E-02) number of electron 479.9999828 magnetization augmentation part 17.6064801 magnetization Broyden mixing: rms(total) = 0.19794E-01 rms(broyden)= 0.19793E-01 rms(prec ) = 0.28321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5929 4.0365 2.4800 1.2461 1.2461 1.1535 0.9841 0.9841 0.6127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -104527.05589437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.17682801 PAW double counting = 32029.45924667 -31779.74821870 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5360.29659024 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.18011489 eV energy without entropy = -637.18011489 energy(sigma->0) = -637.18011489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5407097E-02 (-0.5902184E-03) number of electron 479.9999828 magnetization augmentation part 17.6000004 magnetization Broyden mixing: rms(total) = 0.12652E-01 rms(broyden)= 0.12651E-01 rms(prec ) = 0.18327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6860 4.7386 2.5324 1.9923 1.3253 0.9914 0.9914 0.9236 0.9236 0.7556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -104549.02563772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.19687105 PAW double counting = 32031.38088563 -31781.71819052 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5338.30396417 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.18552199 eV energy without entropy = -637.18552199 energy(sigma->0) = -637.18552199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7595094E-02 (-0.3246180E-03) number of electron 479.9999828 magnetization augmentation part 17.6022022 magnetization Broyden mixing: rms(total) = 0.67953E-02 rms(broyden)= 0.67951E-02 rms(prec ) = 0.10492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7593 5.3526 2.7134 2.3572 1.3447 1.0954 1.0954 1.1118 0.9144 0.9144 0.6939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -104565.32201925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.13011065 PAW double counting = 32038.49342204 -31788.86342655 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5321.91571773 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.19311708 eV energy without entropy = -637.19311708 energy(sigma->0) = -637.19311708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5649549E-02 (-0.1548074E-03) number of electron 479.9999828 magnetization augmentation part 17.6058862 magnetization Broyden mixing: rms(total) = 0.48515E-02 rms(broyden)= 0.48512E-02 rms(prec ) = 0.71223E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7489 5.6770 2.8953 2.4015 1.2923 1.2923 1.0351 1.0351 0.9893 0.9893 0.8975 0.7329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -104574.92898837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.09514427 PAW double counting = 32042.45917454 -31792.84143219 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5312.26717862 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.19876663 eV energy without entropy = -637.19876663 energy(sigma->0) = -637.19876663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.2722237E-02 (-0.2595739E-04) number of electron 479.9999828 magnetization augmentation part 17.6042050 magnetization Broyden mixing: rms(total) = 0.28789E-02 rms(broyden)= 0.28788E-02 rms(prec ) = 0.47257E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8248 6.1626 3.2347 2.4404 2.1596 1.0656 1.0656 1.2224 1.1118 0.9251 0.9251 0.8587 0.7260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -104579.41584967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.10135421 PAW double counting = 32043.27461288 -31793.65679547 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5307.78932456 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.20148887 eV energy without entropy = -637.20148887 energy(sigma->0) = -637.20148887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.2385628E-02 (-0.2336127E-04) number of electron 479.9999828 magnetization augmentation part 17.6035679 magnetization Broyden mixing: rms(total) = 0.19790E-02 rms(broyden)= 0.19790E-02 rms(prec ) = 0.29736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8715 6.4216 3.7428 2.5193 2.3878 1.4114 1.0687 1.0687 1.0924 1.0924 0.9360 0.9360 0.9376 0.7154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -104583.94216823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.10389152 PAW double counting = 32042.68952216 -31793.05880768 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5303.28082602 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.20387450 eV energy without entropy = -637.20387450 energy(sigma->0) = -637.20387450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1067991E-02 (-0.1252690E-04) number of electron 479.9999828 magnetization augmentation part 17.6027596 magnetization Broyden mixing: rms(total) = 0.11959E-02 rms(broyden)= 0.11958E-02 rms(prec ) = 0.17642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9040 6.5401 4.3149 2.5629 2.5256 1.8591 1.2996 1.0640 1.0640 1.0278 1.0278 0.8810 0.8810 0.8924 0.7155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -104586.44137810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.11612837 PAW double counting = 32041.78265300 -31792.14988757 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5300.79697194 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.20494249 eV energy without entropy = -637.20494249 energy(sigma->0) = -637.20494249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.6090759E-03 (-0.4764193E-05) number of electron 479.9999828 magnetization augmentation part 17.6027614 magnetization Broyden mixing: rms(total) = 0.89118E-03 rms(broyden)= 0.89117E-03 rms(prec ) = 0.12298E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9410 6.6984 4.9047 2.8203 2.5134 2.0522 1.2352 1.1059 1.1059 1.1259 1.1259 1.0164 0.9092 0.9092 0.8756 0.7168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -104587.70296381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.11877621 PAW double counting = 32041.42669998 -31791.79324620 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5299.53933150 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.20555156 eV energy without entropy = -637.20555156 energy(sigma->0) = -637.20555156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.5458265E-03 (-0.2589648E-05) number of electron 479.9999828 magnetization augmentation part 17.6030074 magnetization Broyden mixing: rms(total) = 0.47710E-03 rms(broyden)= 0.47709E-03 rms(prec ) = 0.70813E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0071 7.2744 5.5169 3.1270 2.5336 2.0008 1.6683 1.3402 1.0640 1.0640 1.0897 1.0897 0.9249 0.9249 0.7156 0.8897 0.8897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -104588.47734735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.11948635 PAW double counting = 32041.03416378 -31791.40102548 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5298.76588845 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.20609739 eV energy without entropy = -637.20609739 energy(sigma->0) = -637.20609739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.3662323E-03 (-0.1494767E-05) number of electron 479.9999828 magnetization augmentation part 17.6031615 magnetization Broyden mixing: rms(total) = 0.37635E-03 rms(broyden)= 0.37634E-03 rms(prec ) = 0.50460E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9994 7.5276 5.6064 3.2537 2.5562 2.1119 1.8465 1.2285 1.2285 1.0854 1.0854 1.1216 0.9847 0.9847 0.9017 0.9017 0.7151 0.8499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -104588.95850028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.11993176 PAW double counting = 32040.81434092 -31791.18145520 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5298.28529457 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.20646362 eV energy without entropy = -637.20646362 energy(sigma->0) = -637.20646362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2259888E-03 (-0.7315513E-06) number of electron 479.9999828 magnetization augmentation part 17.6031836 magnetization Broyden mixing: rms(total) = 0.23107E-03 rms(broyden)= 0.23105E-03 rms(prec ) = 0.31767E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0103 7.6199 6.0495 3.2901 2.7433 2.2558 1.7719 1.4515 1.4515 1.0693 1.0693 1.1007 1.1007 0.7154 0.9121 0.9121 0.9117 0.9117 0.8483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -104589.12419912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.11911882 PAW double counting = 32041.02560651 -31791.39288660 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5298.11884297 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.20668961 eV energy without entropy = -637.20668961 energy(sigma->0) = -637.20668961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1711696E-03 (-0.5733562E-06) number of electron 479.9999828 magnetization augmentation part 17.6031390 magnetization Broyden mixing: rms(total) = 0.20806E-03 rms(broyden)= 0.20804E-03 rms(prec ) = 0.24755E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0743 8.0809 6.3898 3.8806 2.9290 2.4601 2.1083 1.5720 1.2396 1.2396 1.0883 1.0883 1.0919 1.0247 1.0247 0.9008 0.9008 0.7155 0.8382 0.8382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -104589.20329874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.11816299 PAW double counting = 32041.22021863 -31791.58761315 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5298.03884426 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.20686078 eV energy without entropy = -637.20686078 energy(sigma->0) = -637.20686078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.8850108E-04 (-0.3179336E-06) number of electron 479.9999828 magnetization augmentation part 17.6031390 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 78543.99111347 -Hartree energ DENC = -104589.26953122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.11780118 PAW double counting = 32041.26446044 -31791.63174056 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5297.97245287 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.20694928 eV energy without entropy = -637.20694928 energy(sigma->0) = -637.20694928 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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C6(Jnm^6/mol) R0(A) ----------------------------- K 10.800 1.485 Mg 5.710 1.364 Cl 5.070 1.639 O 0.700 1.342 H 0.140 1.001 vdW correction parametrized for the method IVDW = 1 VDW_RADIUS = 50.000 A VDW_S6 = 0.750 VDW_SR = 1.000 VDW_D = 20.000 LVDW_EWALD = F Number of pair interactions contributing to vdW energy: 1230250 Edisp (eV): -7.21076 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 88664.76886 89718.99365-99839.88734 -0.00000 0.00000 -1.63927 Hartree 96849.84959 97235.81042-89496.38791 -0.00000 -0.00000 -0.01135 E(xc) -2038.68300 -2033.62139 -2040.92650 0.00000 0.00000 0.01686 Local ************************182655.65273 0.00000 0.00000 1.53042 n-local 77.99495 80.53029 77.36722 -0.00000 0.00000 -0.04930 augment -41.39258 -50.59782 -38.81251 0.00000 0.00000 0.01560 Kinetic 8325.51857 8142.82345 8376.88368 0.00000 -0.00000 0.01814 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.72259 -8.72645 -8.38448 0.00000 -0.00000 0.04303 ------------------------------------------------------------------------------------- Total -6.62549 -4.00563 -12.96436 0.00000 0.00000 -0.07587 in kB -2.65197 -1.60333 -5.18921 0.00000 0.00000 -0.03037 external pressure = -3.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.23543 10.41738 0.016574 -0.022046 -0.217495 14.39046 3.31557 10.41738 0.016574 0.022046 -0.217495 8.79342 7.28460 5.41487 -0.168870 0.032894 -0.477771 0.73392 2.26640 5.41487 -0.168870 -0.032894 -0.477771 8.79342 7.04190 11.76513 -0.388185 -0.034323 -0.021372 0.73392 2.50910 11.76513 -0.388185 0.034323 -0.021372 6.72165 5.31808 5.94457 -0.098008 0.061077 -0.590300 14.78115 4.23292 5.94457 -0.098008 -0.061077 -0.590300 6.72165 9.00842 11.23543 0.033845 -0.222268 -0.201998 14.78115 0.54258 11.23543 0.033845 0.222268 -0.201998 9.57331 6.37119 8.51727 0.006052 -0.006658 0.130301 1.51381 3.17981 8.51727 0.006052 0.006658 0.130301 9.57331 7.95531 8.66273 0.016216 0.014982 0.119112 1.51381 1.59569 8.66273 0.016216 -0.014982 0.119112 6.77909 3.17885 8.57440 -0.029000 -0.032581 0.133003 14.83859 6.37215 8.57440 -0.029000 0.032581 0.133003 6.77909 1.59665 8.60560 -0.013165 0.017082 0.118209 14.83859 7.95435 8.60560 -0.013165 -0.017082 0.118209 11.79233 5.27668 6.70202 0.059968 0.011031 0.235698 3.73283 4.27432 6.70202 0.059968 -0.011031 0.235698 11.79233 9.04982 10.47798 -0.171342 -0.005731 0.517523 3.73283 0.50118 10.47798 -0.171342 0.005731 0.517523 4.08067 5.10099 7.99773 -0.024782 0.093011 0.164648 12.14017 4.45001 7.99773 -0.024782 -0.093011 0.164648 4.08067 9.22551 9.18227 -0.011311 0.147954 0.137833 12.14017 0.32549 9.18227 -0.011311 -0.147954 0.137833 11.80629 5.67694 10.99539 -0.161848 -0.073275 0.339945 3.74679 3.87406 10.99539 -0.161848 0.073275 0.339945 11.80629 8.64956 6.18461 0.064142 -0.025380 0.163885 3.74679 0.90144 6.18461 0.064142 0.025380 0.163885 5.14785 3.13524 10.92589 0.084586 -0.149243 0.309839 13.20735 6.41576 10.92589 0.084586 0.149243 0.309839 5.14785 1.64026 6.25411 -0.053728 -0.009978 0.146864 13.20735 7.91074 6.25411 -0.053728 0.009978 0.146864 16.05974 1.65732 14.54201 -0.353074 -0.230511 -0.559356 8.00024 7.89368 14.54201 -0.353074 0.230511 -0.559356 16.05974 3.11818 2.63799 -0.450937 0.250286 0.530929 8.00024 6.43282 2.63799 -0.450937 -0.250286 0.530929 6.60905 5.67943 2.60792 0.400099 0.371440 0.534148 14.66855 3.87157 2.60792 0.400099 -0.371440 0.534148 6.60905 8.64707 14.57208 0.346168 -0.286754 -0.571093 14.66855 0.90393 14.57208 0.346168 0.286754 -0.571093 12.23255 3.32216 4.59327 -0.165851 0.141758 0.187733 4.17305 6.22884 4.59327 -0.165851 -0.141758 0.187733 12.23255 1.45334 12.58673 -0.259146 -0.276380 -0.067418 4.17305 8.09766 12.58673 -0.259146 0.276380 -0.067418 4.18042 6.51832 12.71325 -0.251862 -0.261370 -0.060867 12.23992 3.03268 12.71325 -0.251862 0.261370 -0.060867 4.18042 7.80818 4.46675 -0.164156 0.129875 0.169698 12.23992 1.74282 4.46675 -0.164156 -0.129875 0.169698 6.53665 5.29655 14.08809 0.226062 0.002468 -0.806442 14.59615 4.25445 14.08809 0.226062 -0.002468 -0.806442 6.53665 9.02995 3.09191 0.308512 -0.082779 0.778202 14.59615 0.52105 3.09191 0.308512 0.082779 0.778202 6.86845 4.47376 12.79470 -0.036595 -0.595673 -0.161669 14.92795 5.07724 12.79470 -0.036595 0.595673 -0.161669 6.86845 0.30174 4.38530 0.018337 0.520756 0.302836 14.92795 9.24926 4.38530 0.018337 -0.520756 0.302836 5.54963 6.48525 9.87131 0.058009 -0.065669 0.143973 13.60913 3.06575 9.87131 0.058009 0.065669 0.143973 5.54963 7.84125 7.30869 -0.190174 -0.061406 0.191293 13.60913 1.70975 7.30869 -0.190174 0.061406 0.191293 6.97036 5.76639 9.83249 -0.073648 0.046929 0.131551 15.02986 3.78461 9.83249 -0.073648 -0.046929 0.131551 6.97036 8.56011 7.34751 0.160214 0.127513 0.213233 15.02986 0.99089 7.34751 0.160214 -0.127513 0.213233 9.33228 6.25356 12.00887 0.252819 -0.173114 0.110330 1.27278 3.29744 12.00887 0.252819 0.173114 0.110330 9.33228 8.07294 5.17113 0.094990 0.081655 0.157103 1.27278 1.47806 5.17113 0.094990 -0.081655 0.157103 9.38373 6.50044 5.32631 0.077033 -0.085467 0.177954 1.32423 3.05056 5.32631 0.077033 0.085467 0.177954 9.38373 7.82606 11.85369 0.239908 0.178390 0.087606 1.32423 1.72494 11.85369 0.239908 -0.178390 0.087606 7.14548 5.17948 6.82320 0.176124 -0.043372 0.384830 15.20498 4.37152 6.82320 0.176124 0.043372 0.384830 7.14548 9.14702 10.35680 -0.050073 -0.041596 0.264215 15.20498 0.40398 10.35680 -0.050073 0.041596 0.264215 6.63976 4.42436 5.53562 0.021505 0.036000 0.170205 14.69926 5.12664 5.53562 0.021505 -0.036000 0.170205 6.63976 0.35114 11.64438 -0.012872 0.345865 0.134845 14.69926 9.19986 11.64438 -0.012872 -0.345865 0.134845 ----------------------------------------------------------------------------------- total drift: -0.072097 -0.000000 0.002007 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -644.4177135826 eV energy without entropy= -644.4177135826 energy(sigma->0) = -644.41771358 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.1519343E+01 (-0.2966971E+02) number of electron 479.9999840 magnetization augmentation part 17.7789304 magnetization free energy = -0.635687517974E+03 energy without entropy= -0.635687517974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4999775E+00 (-0.8744033E+00) number of electron 479.9999840 magnetization augmentation part 17.7611339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8563 0.8563 free energy = -0.636187495475E+03 energy without entropy= -0.636187495475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1125459E+00 (-0.3713715E-01) number of electron 479.9999840 magnetization augmentation part 17.7083030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2036 1.2036 1.2036 free energy = -0.636074949568E+03 energy without entropy= -0.636074949568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.5122128E-01 (-0.9293845E-02) number of electron 479.9999840 magnetization augmentation part 17.7011818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3213 2.0054 1.1097 0.8489 free energy = -0.636023728285E+03 energy without entropy= -0.636023728285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1852433E-01 (-0.4013825E-02) number of electron 479.9999841 magnetization augmentation part 17.6933866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3710 2.2200 0.9087 1.1777 1.1777 free energy = -0.636005203951E+03 energy without entropy= -0.636005203951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3374132E-02 (-0.1744570E-02) number of electron 479.9999841 magnetization augmentation part 17.6923542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 2.3087 1.2804 1.2804 0.9008 0.9008 free energy = -0.636001829819E+03 energy without entropy= -0.636001829819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1409725E-02 (-0.2175681E-03) number of electron 479.9999841 magnetization augmentation part 17.6942310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3814 2.1926 2.1926 0.9454 0.9454 1.0063 1.0063 free energy = -0.636000420094E+03 energy without entropy= -0.636000420094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.6641814E-03 (-0.1537155E-03) number of electron 479.9999841 magnetization augmentation part 17.6952421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4171 2.4062 2.4062 1.1521 1.1521 0.8823 0.9605 0.9605 free energy = -0.635999755912E+03 energy without entropy= -0.635999755912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2880290E-03 (-0.1086193E-03) number of electron 479.9999841 magnetization augmentation part 17.6953903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5122 3.3164 2.4549 1.3427 1.3427 1.0178 1.0178 0.8449 0.7602 free energy = -0.636000043941E+03 energy without entropy= -0.636000043941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.6670008E-03 (-0.5413648E-04) number of electron 479.9999841 magnetization augmentation part 17.6958613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6615 4.7457 2.4959 1.5341 1.5341 1.0258 1.0258 0.9040 0.9040 0.7845 free energy = -0.636000710942E+03 energy without entropy= -0.636000710942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.4723718E-03 (-0.2946131E-04) number of electron 479.9999841 magnetization augmentation part 17.6959238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6271 5.0670 2.5058 1.5481 1.5481 1.1042 1.1042 0.9477 0.9477 0.8697 0.6281 free energy = -0.636001183314E+03 energy without entropy= -0.636001183314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1814820E-03 (-0.3369208E-05) number of electron 479.9999841 magnetization augmentation part 17.6957885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6170 5.3391 2.4931 1.5024 1.5024 1.2266 1.2266 0.9821 0.9821 0.8789 0.8789 0.7748 free energy = -0.636001364796E+03 energy without entropy= -0.636001364796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1369290E-03 (-0.1134549E-05) number of electron 479.9999841 magnetization augmentation part 17.6957729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6565 5.6020 2.6080 1.7204 1.6577 1.6577 1.0924 1.0924 0.9674 0.9674 1.0212 0.7881 0.7039 free energy = -0.636001501725E+03 energy without entropy= -0.636001501725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1838644E-03 (-0.1256053E-05) number of electron 479.9999841 magnetization augmentation part 17.6957333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6603 5.7696 2.8181 2.2564 1.7487 1.1382 1.1382 1.1440 1.1440 1.0083 1.0083 0.8454 0.8454 0.7188 free energy = -0.636001685589E+03 energy without entropy= -0.636001685589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.8038415E-04 (-0.6894852E-06) number of electron 479.9999841 magnetization augmentation part 17.6957333 magnetization free energy = -0.636001765973E+03 energy without entropy= -0.636001765973E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4806 2 -41.4806 3 -39.1976 4 -39.1976 5 -37.8818 6 -37.8818 7 -41.3391 8 -41.3391 9 -43.0648 10 -43.0648 11 -41.3182 12 -41.3182 13 -96.6240 14 -96.6240 15 -97.5890 16 -97.5890 17 -95.1385 18 -95.1385 19 -97.5586 20 -97.5586 21 -95.1923 22 -95.1923 23 -97.6422 24 -97.6422 25 -95.2349 26 -95.2349 27 -96.6437 28 -96.6437 29 -96.7430 30 -96.7430 31 -77.7295 32 -77.7295 33 -77.7650 34 -77.7650 35 -78.0151 36 -78.0151 37 -77.3409 38 -77.3409 39 -78.3462 40 -78.3462 41 -76.9609 42 -76.9609 43 -81.0278 44 -81.0278 45 -78.7495 46 -78.7495 47 -79.3233 48 -79.3233 49 -77.2115 50 -77.2115 51 -79.9583 52 -79.9583 53 -77.6975 54 -77.6975 55 -78.5460 56 -78.5460 57 -77.7160 58 -77.7160 59 -79.1460 60 -79.1460 61 -77.1278 62 -77.1278 63 -78.8252 64 -78.8252 65 -77.3576 66 -77.3576 67 -41.3258 68 -41.3258 69 -41.2473 70 -41.2473 71 -41.3903 72 -41.3903 73 -41.3535 74 -41.3535 75 -42.0850 76 -42.0850 77 -40.0810 78 -40.0810 79 -41.2964 80 -41.2964 81 -41.2998 82 -41.2998 83 -39.9285 84 -39.9285 85 -42.1734 86 -42.1734 87 -40.1029 88 -40.1029 89 -42.1496 90 -42.1496 91 -43.3269 92 -43.3269 93 -45.7912 94 -45.7912 95 -45.8715 96 -45.8715 97 -43.4248 98 -43.4248 99 -42.5125 100 -42.5125 101 -40.2335 102 -40.2335 103 -40.3282 104 -40.3282 105 -42.6360 106 -42.6360 107 -43.0057 108 -43.0057 109 -45.6435 110 -45.6435 111 -40.2323 112 -40.2323 113 -42.5063 114 -42.5063 115 -41.3913 116 -41.3913 117 -41.6139 118 -41.6139 119 -41.4412 120 -41.4412 121 -41.6132 122 -41.6132 123 -40.2426 124 -40.2426 125 -42.6024 126 -42.6024 127 -42.4962 128 -42.4962 129 -40.2390 130 -40.2390 131 -41.6582 132 -41.6582 133 -41.2854 134 -41.2854 135 -42.5638 136 -42.5638 137 -40.3392 138 -40.3392 E-fermi : -2.4256 XC(G=0): -3.7077 alpha+bet : -2.6498 Fermi energy: -2.4256252140 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -34.1699 2.00000 2 -34.1699 2.00000 3 -31.9036 2.00000 4 -31.9036 2.00000 5 -30.5901 2.00000 6 -30.5901 2.00000 7 -26.1982 2.00000 8 -26.1982 2.00000 9 -24.8833 2.00000 10 -24.8833 2.00000 11 -23.8526 2.00000 12 -23.8526 2.00000 13 -23.7941 2.00000 14 -23.7927 2.00000 15 -23.7242 2.00000 16 -23.7227 2.00000 17 -23.3302 2.00000 18 -23.3300 2.00000 19 -23.1278 2.00000 20 -23.1276 2.00000 21 -22.9246 2.00000 22 -22.9245 2.00000 23 -22.7272 2.00000 24 -22.7269 2.00000 25 -22.5535 2.00000 26 -22.5535 2.00000 27 -22.4473 2.00000 28 -22.4471 2.00000 29 -22.4226 2.00000 30 -22.4223 2.00000 31 -22.3544 2.00000 32 -22.3540 2.00000 33 -21.9663 2.00000 34 -21.9662 2.00000 35 -21.8743 2.00000 36 -21.8742 2.00000 37 -21.5668 2.00000 38 -21.5660 2.00000 39 -21.5271 2.00000 40 -21.5264 2.00000 41 -21.3255 2.00000 42 -21.3254 2.00000 43 -17.7032 2.00000 44 -17.7027 2.00000 45 -17.6955 2.00000 46 -17.6951 2.00000 47 -17.6765 2.00000 48 -17.6763 2.00000 49 -17.1079 2.00000 50 -17.1076 2.00000 51 -17.0709 2.00000 52 -17.0697 2.00000 53 -17.0215 2.00000 54 -17.0209 2.00000 55 -16.3552 2.00000 56 -16.3528 2.00000 57 -16.2663 2.00000 58 -16.2520 2.00000 59 -16.2200 2.00000 60 -16.2022 2.00000 61 -15.3768 2.00000 62 -15.3759 2.00000 63 -15.3492 2.00000 64 -15.3492 2.00000 65 -15.3412 2.00000 66 -15.3398 2.00000 67 -14.7710 2.00000 68 -14.7695 2.00000 69 -14.7261 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----------------------------------------------------------------------------------------------- 0.302E+02 0.485E-10 0.648E+02 0.281E-12 0.711E-13 0.293E-11 -.302E+02 0.000E+00 -.649E+02 -.755E-03 -.122E-12 0.728E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02852 2.34442 3.01300 -0.031011 -0.014744 0.741243 12.08802 7.20658 3.01300 -0.031011 0.014744 0.741243 1.40774 7.15214 6.50909 -0.006611 -0.005763 0.181676 9.46724 2.39886 6.50909 -0.006611 0.005763 0.181676 1.40749 7.17458 10.71242 -0.006063 0.022932 0.366394 9.46699 2.37642 10.71242 -0.006063 -0.022932 0.366394 4.12902 2.38863 8.63384 -0.000905 -0.019960 0.090758 12.18852 7.16237 8.63384 -0.000905 0.019960 0.090758 6.76985 7.13470 5.05461 -0.039441 0.033317 0.177663 14.82935 2.41630 5.05461 -0.039441 -0.033317 0.177663 6.77439 7.19013 12.17273 -0.016186 -0.038082 -0.036593 14.83389 2.36087 12.17273 -0.016186 0.038082 -0.036593 11.93983 2.39035 8.57174 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0.142150 6.88210 8.93447 3.94640 2.129279 0.806033 6.028386 14.94160 0.61653 3.94640 2.129279 -0.806033 6.028386 6.88467 5.39783 13.22324 1.757106 -1.015072 -5.103822 14.94417 4.15317 13.22324 1.757106 1.015072 -5.103822 6.33428 8.08914 6.73905 -0.226349 0.353685 1.280885 14.39378 1.46186 6.73905 -0.226349 -0.353685 1.280885 6.33176 6.23436 10.40689 0.026235 0.144096 0.529372 14.39126 3.31664 10.40689 0.026235 -0.144096 0.529372 8.78528 7.28619 5.39182 0.230493 -0.242791 -0.375747 0.72578 2.26481 5.39182 0.230493 0.242791 -0.375747 8.77470 7.04024 11.76410 1.042710 0.076330 0.303027 0.71520 2.51076 11.76410 1.042710 -0.076330 0.303027 6.71692 5.32102 5.91609 0.708427 0.125069 1.457586 14.77642 4.22998 5.91609 0.708427 -0.125069 1.457586 6.72329 8.99770 11.22569 -0.478112 0.859109 1.167991 14.78279 0.55330 11.22569 -0.478112 -0.859109 1.167991 9.57360 6.37087 8.52356 -0.068854 -0.081536 0.091986 1.51410 3.18013 8.52356 -0.068854 0.081536 0.091986 9.57409 7.95603 8.66847 0.023430 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6.54756 5.29667 14.04919 -1.833671 -0.551771 4.265556 14.60706 4.25433 14.04919 -1.833671 0.551771 4.265556 6.55153 9.02596 3.12945 -2.125098 0.611992 -5.184556 14.61103 0.52504 3.12945 -2.125098 -0.611992 -5.184556 6.86669 4.44502 12.78690 -0.001611 1.276516 0.756221 14.92619 5.10598 12.78690 -0.001611 -1.276516 0.756221 6.86934 0.32686 4.39991 -0.008422 -1.280484 -0.787395 14.92884 9.22414 4.39991 -0.008422 1.280484 -0.787395 5.55242 6.48208 9.87826 -0.326895 0.028910 -0.203197 13.61192 3.06892 9.87826 -0.326895 -0.028910 -0.203197 5.54045 7.83829 7.31792 0.528765 0.151023 -0.479790 13.59995 1.71271 7.31792 0.528765 -0.151023 -0.479790 6.96681 5.76866 9.83883 0.292176 -0.247824 -0.305073 15.02631 3.78234 9.83883 0.292176 0.247824 -0.305073 6.97809 8.56626 7.35780 -0.369614 -0.287563 -0.472867 15.03759 0.98474 7.35780 -0.369614 0.287563 -0.472867 9.34448 6.24521 12.01419 -0.349027 0.463489 -0.114082 1.28498 3.30579 12.01419 -0.349027 -0.463489 -0.114082 9.33686 8.07687 5.17871 0.019419 0.019003 0.113507 1.27736 1.47413 5.17871 0.019419 -0.019003 0.113507 9.38744 6.49631 5.33489 -0.173253 0.224920 0.140581 1.32794 3.05469 5.33489 -0.173253 -0.224920 0.140581 9.39530 7.83467 11.85792 -0.466462 -0.543941 -0.029358 1.33580 1.71633 11.85792 -0.466462 0.543941 -0.029358 7.15397 5.17738 6.84176 -0.495227 0.200560 -1.080583 15.21347 4.37362 6.84176 -0.495227 -0.200560 -1.080583 7.14306 9.14502 10.36955 0.366465 0.076804 -0.625769 15.20256 0.40598 10.36955 0.366465 -0.076804 -0.625769 6.64080 4.42610 5.54383 -0.078071 -0.487058 -0.221843 14.70030 5.12490 5.54383 -0.078071 0.487058 -0.221843 6.63914 0.36783 11.65089 0.076885 -0.732051 -0.349832 14.69864 9.18317 11.65089 0.076885 0.732051 -0.349832 ----------------------------------------------------------------------------------- total drift: 0.087615 0.000000 0.002105 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -643.2060763751 eV energy without entropy= -643.2060763750 energy(sigma->0) = -643.20607638 d Force =-0.1363391E+01[-0.480E+01, 0.207E+01] d Energy =-0.1211637E+01-0.152E+00 d Force = 0.2528645E+03[ 0.244E+03, 0.262E+03] d Ewald = 0.2529961E+03-0.132E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 1.211637 1 .order 1.363391 -2.068747 4.795528 (g-gl).g = 0.207E+01 g.g = 0.207E+01 gl.gl = 0.000E+00 g(Force) = 0.207E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.33074 (harmonic = 0.30138) maximal distance =0.02379333 next E = -644.765313 (d E = -0.34760) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.1438588E+01 (-0.1332067E+02) number of electron 479.9999790 magnetization augmentation part 17.6017434 magnetization free energy = -0.637440273426E+03 energy without entropy= -0.637440273426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1952216E+00 (-0.4233256E+00) number of electron 479.9999790 magnetization augmentation part 17.6474152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8717 0.8717 free energy = -0.637635495007E+03 energy without entropy= -0.637635495007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4580498E-01 (-0.1298370E-01) number of electron 479.9999790 magnetization augmentation part 17.6370747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3264 1.3264 1.3264 free energy = -0.637589690026E+03 energy without entropy= -0.637589690026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2784389E-01 (-0.7157762E-02) number of electron 479.9999790 magnetization augmentation part 17.6259488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3093 2.0807 1.0306 0.8165 free energy = -0.637561846133E+03 energy without entropy= -0.637561846133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4535741E-02 (-0.1715735E-02) number of electron 479.9999790 magnetization augmentation part 17.6268613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2605 2.1120 1.0310 1.0310 0.8682 free energy = -0.637557310392E+03 energy without entropy= -0.637557310392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1789456E-02 (-0.4402067E-03) number of electron 479.9999790 magnetization augmentation part 17.6283755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3022 2.1914 1.2125 1.2125 0.9474 0.9474 free energy = -0.637555520936E+03 energy without entropy= -0.637555520936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1641700E-02 (-0.8997072E-04) number of electron 479.9999790 magnetization augmentation part 17.6287895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3998 2.2884 2.2884 0.9314 0.9314 0.9796 0.9796 free energy = -0.637553879236E+03 energy without entropy= -0.637553879236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7742345E-03 (-0.8657955E-04) number of electron 479.9999790 magnetization augmentation part 17.6282140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 2.8315 2.3429 1.1349 1.1349 1.0052 1.0052 0.8632 free energy = -0.637553105002E+03 energy without entropy= -0.637553105002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.6022912E-04 (-0.6046675E-04) number of electron 479.9999790 magnetization augmentation part 17.6282140 magnetization free energy = -0.637553044773E+03 energy without entropy= -0.637553044773E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.7100 2 -41.7100 3 -39.1702 4 -39.1702 5 -37.6477 6 -37.6477 7 -41.2506 8 -41.2506 9 -43.2370 10 -43.2370 11 -41.1381 12 -41.1381 13 -96.4800 14 -96.4800 15 -97.6982 16 -97.6982 17 -94.8264 18 -94.8264 19 -97.6512 20 -97.6512 21 -94.8516 22 -94.8516 23 -97.7096 24 -97.7096 25 -94.8813 26 -94.8813 27 -96.5041 28 -96.5041 29 -96.5771 30 -96.5771 31 -77.6079 32 -77.6079 33 -77.6345 34 -77.6345 35 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02934 2.34472 2.98556 -0.028203 -0.015390 0.809285 12.08884 7.20628 2.98556 -0.028203 0.015390 0.809285 1.40805 7.15285 6.49776 -0.009817 -0.016243 0.296107 9.46755 2.39815 6.49776 -0.009817 0.016243 0.296107 1.40796 7.17372 10.69597 -0.010348 0.025870 0.466482 9.46746 2.37728 10.69597 -0.010348 -0.025870 0.466482 4.12807 2.38804 8.60450 0.019765 0.008386 0.635879 12.18757 7.16296 8.60450 0.019765 -0.008386 0.635879 6.77429 7.13550 5.00646 -0.102193 -0.008872 1.049150 14.83379 2.41550 5.00646 -0.102193 0.008872 1.049150 6.77579 7.19045 12.18920 -0.029533 -0.011157 -0.346454 14.83529 2.36055 12.18920 -0.029533 0.011157 -0.346454 11.93759 2.38861 8.58396 0.077416 0.055705 -0.351102 3.87809 7.16239 8.58396 0.077416 -0.055705 -0.351102 2.67259 9.42846 4.64049 0.130619 0.138300 -0.489697 10.73209 0.12254 4.64049 0.130619 -0.138300 -0.489697 2.67036 4.90245 12.52835 0.019400 0.093464 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1.72209 11.85509 -0.005665 0.080066 0.046949 7.14829 5.17878 6.82934 -0.082432 0.050035 -0.168113 15.20779 4.37222 6.82934 -0.082432 -0.050035 -0.168113 7.14468 9.14636 10.36102 0.079964 -0.007326 -0.018694 15.20418 0.40464 10.36102 0.079964 0.007326 -0.018694 6.64010 4.42493 5.53833 -0.012461 -0.134793 0.034415 14.69960 5.12607 5.53833 -0.012461 0.134793 0.034415 6.63956 0.35666 11.64653 0.019007 -0.040278 -0.037991 14.69906 9.19434 11.64653 0.019007 0.040278 -0.037991 ----------------------------------------------------------------------------------- total drift: 0.047861 -0.000000 -0.002121 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -644.7618619055 eV energy without entropy= -644.7618619055 energy(sigma->0) = -644.76186191 d Force = 0.1609780E+01[ 0.101E-01, 0.321E+01] d Energy = 0.1555786E+01 0.540E-01 d Force =-0.1672857E+03[-0.171E+03,-0.163E+03] d Ewald =-0.1673263E+03 0.407E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.3169427E+00 (-0.7738711E+01) number of electron 479.9999801 magnetization augmentation part 17.6025572 magnetization free energy = -0.637870047716E+03 energy without entropy= -0.637870047716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2060988E+00 (-0.2516069E+00) number of electron 479.9999801 magnetization augmentation part 17.5994933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6983 0.6983 free energy = -0.638076146507E+03 energy without entropy= -0.638076146507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1616671E-01 (-0.5365437E-02) number of electron 479.9999801 magnetization augmentation part 17.5935507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2701 1.2701 1.2701 free energy = -0.638059979799E+03 energy without entropy= -0.638059979799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1953753E-01 (-0.4644183E-02) number of electron 479.9999801 magnetization augmentation part 17.5880142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1614 1.5990 1.2648 0.6205 free energy = -0.638040442270E+03 energy without entropy= -0.638040442270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1781448E-02 (-0.1132144E-02) number of electron 479.9999801 magnetization augmentation part 17.5890042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1994 2.0586 0.9703 0.9703 0.7984 free energy = -0.638038660821E+03 energy without entropy= -0.638038660821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2205830E-02 (-0.1478344E-03) number of electron 479.9999801 magnetization augmentation part 17.5912637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2577 2.0738 1.2370 1.2370 1.0676 0.6731 free energy = -0.638036454991E+03 energy without entropy= -0.638036454991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1190049E-02 (-0.8983142E-04) number of electron 479.9999801 magnetization augmentation part 17.5918580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3366 2.0631 2.0631 1.1310 1.1310 0.8898 0.7416 free energy = -0.638035264941E+03 energy without entropy= -0.638035264941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.4352091E-03 (-0.6766574E-04) number of electron 479.9999801 magnetization augmentation part 17.5922462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4500 2.5859 2.5859 1.2120 1.2120 0.9409 0.9409 0.6723 free energy = -0.638034829732E+03 energy without entropy= -0.638034829732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1035859E-03 (-0.5427626E-04) number of electron 479.9999801 magnetization augmentation part 17.5925671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6416 4.2499 2.4925 1.3273 1.3273 1.0515 1.0515 0.6957 0.9372 free energy = -0.638034933318E+03 energy without entropy= -0.638034933318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.2981473E-03 (-0.3041692E-04) number of electron 479.9999801 magnetization augmentation part 17.5929409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6183 4.7847 2.5304 1.4106 1.4106 1.0725 1.0725 0.9094 0.7170 0.6569 free energy = -0.638035231465E+03 energy without entropy= -0.638035231465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1220887E-03 (-0.3033358E-05) number of electron 479.9999801 magnetization augmentation part 17.5929069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6528 4.9652 2.2499 1.6935 1.6935 1.2376 1.2376 0.9641 0.9641 0.6857 0.8364 free energy = -0.638035353554E+03 energy without entropy= -0.638035353554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1316564E-03 (-0.1294147E-05) number of electron 479.9999801 magnetization augmentation part 17.5928369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6668 5.3195 2.7924 2.0236 1.4023 1.4023 1.0619 1.0619 1.0525 0.6763 0.7712 0.7712 free energy = -0.638035485210E+03 energy without entropy= -0.638035485210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.7969902E-04 (-0.7286569E-06) number of electron 479.9999801 magnetization augmentation part 17.5928369 magnetization free energy = -0.638035564909E+03 energy without entropy= -0.638035564909E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4094 2 -41.4094 3 -39.1966 4 -39.1966 5 -37.8303 6 -37.8303 7 -41.3437 8 -41.3437 9 -43.0788 10 -43.0788 11 -41.3155 12 -41.3155 13 -96.6281 14 -96.6281 15 -97.5950 16 -97.5950 17 -95.0690 18 -95.0690 19 -97.5610 20 -97.5610 21 -95.0960 22 -95.0960 23 -97.5970 24 -97.5970 25 -95.1086 26 -95.1086 27 -96.6488 28 -96.6488 29 -96.7095 30 -96.7095 31 -77.7277 32 -77.7277 33 -77.7554 34 -77.7554 35 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0.491170 0.060946 0.257414 16.05948 3.12812 2.65036 0.472705 0.035709 -0.275718 7.99998 6.42288 2.65036 0.472705 -0.035709 -0.275718 6.61240 5.68289 2.61739 -0.246616 -0.262791 -0.327511 14.67190 3.86811 2.61739 -0.246616 0.262791 -0.327511 6.61048 8.64828 14.55839 -0.224797 0.305143 0.276052 14.66998 0.90272 14.55839 -0.224797 -0.305143 0.276052 12.22710 3.32487 4.60611 0.128024 -0.169487 0.075723 4.16760 6.22613 4.60611 0.128024 0.169487 0.075723 12.22409 1.44531 12.58253 0.177104 0.229624 -0.020733 4.16459 8.10569 12.58253 0.177104 -0.229624 -0.020733 4.17204 6.51059 12.70774 0.178898 0.235970 -0.083730 12.23154 3.04041 12.70774 0.178898 -0.235970 -0.083730 4.17413 7.81154 4.47930 0.128315 -0.167055 0.110643 12.23363 1.73946 4.47930 0.128315 0.167055 0.110643 6.53140 5.29177 14.08334 0.143431 0.043970 -0.566200 14.59090 4.25923 14.08334 0.143431 -0.043970 -0.566200 6.53440 9.03038 3.08727 0.255917 -0.057953 0.698151 14.59390 0.52062 3.08727 0.255917 0.057953 0.698151 6.86651 4.45931 12.79650 -0.006945 -0.102649 0.012367 14.92601 5.09169 12.79650 -0.006945 0.102649 0.012367 6.86989 0.31175 4.39218 -0.011193 0.116699 -0.027626 14.92939 9.23925 4.39218 -0.011193 -0.116699 -0.027626 5.54880 6.48158 9.87741 -0.116909 -0.036121 -0.058058 13.60830 3.06942 9.87741 -0.116909 0.036121 -0.058058 5.54617 7.83987 7.31328 0.144310 0.054740 -0.129037 13.60567 1.71113 7.31328 0.144310 -0.054740 -0.129037 6.96967 5.76600 9.83647 0.103716 -0.110288 -0.119065 15.02917 3.78500 9.83647 0.103716 0.110288 -0.119065 6.97442 8.56349 7.35363 -0.108158 -0.062588 -0.144964 15.03392 0.98751 7.35363 -0.108158 0.062588 -0.144964 9.34274 6.24997 12.01391 -0.112517 0.174752 -0.018660 1.28324 3.30103 12.01391 -0.112517 -0.174752 -0.018660 9.33854 8.07838 5.18234 -0.007855 -0.033218 0.107068 1.27904 1.47262 5.18234 -0.007855 0.033218 0.107068 9.38613 6.49826 5.33931 -0.038605 0.062345 0.118038 1.32663 3.05274 5.33931 -0.038605 -0.062345 0.118038 9.39159 7.82874 11.85861 -0.143294 -0.184469 0.018493 1.33209 1.72226 11.85861 -0.143294 0.184469 0.018493 7.14798 5.18010 6.82918 -0.088341 0.044764 -0.193354 15.20748 4.37090 6.82918 -0.088341 -0.044764 -0.193354 7.14713 9.14531 10.36495 -0.021611 -0.027454 0.166586 15.20663 0.40569 10.36495 -0.021611 0.027454 0.166586 6.63997 4.41994 5.54281 -0.013320 0.070793 0.037304 14.69947 5.13106 5.54281 -0.013320 -0.070793 0.037304 6.64012 0.36114 11.64735 0.004486 0.020525 0.016951 14.69962 9.18986 11.64735 0.004486 -0.020525 0.016951 ----------------------------------------------------------------------------------- total drift: -0.041456 0.000000 0.108352 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -645.2361951598 eV energy without entropy= -645.2361951598 energy(sigma->0) = -645.23619516 d Force = 0.4742790E+00[ 0.203E+00, 0.746E+00] d Energy = 0.4743333E+00-0.542E-04 d Force = 0.2452698E+02[ 0.257E+02, 0.234E+02] d Ewald = 0.2451932E+02 0.766E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.474333 1 .order -0.474279 -0.745917 -0.202641 (g-gl).g = 0.883E+00 g.g = 0.868E+00 gl.gl = 0.207E+01 g(Force) = 0.868E+00 g(Stress)= 0.000E+00 ortho =-0.151E-01 gamma = 0.42670 trial = 0.86615 opt step = 1.18922 (harmonic = 1.18922) maximal distance =0.09669587 next E = -645.273933 (d E = -0.51207) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2007167E-01 (-0.1079777E+01) number of electron 479.9999820 magnetization augmentation part 17.5795449 magnetization free energy = -0.638055556883E+03 energy without entropy= -0.638055556883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2813325E-01 (-0.3434527E-01) number of electron 479.9999820 magnetization augmentation part 17.5783818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7038 0.7038 free energy = -0.638083690129E+03 energy without entropy= -0.638083690129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2259342E-02 (-0.7215558E-03) number of electron 479.9999820 magnetization augmentation part 17.5778084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 1.2835 1.2835 free energy = -0.638081430787E+03 energy without entropy= -0.638081430787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2662721E-02 (-0.6459600E-03) number of electron 479.9999820 magnetization augmentation part 17.5768271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1789 1.6847 1.2300 0.6219 free energy = -0.638078768066E+03 energy without entropy= -0.638078768066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2166151E-03 (-0.1670155E-03) number of electron 479.9999820 magnetization augmentation part 17.5773638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2028 2.0656 0.9824 0.9824 0.7807 free energy = -0.638078551451E+03 energy without entropy= -0.638078551451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2752965E-03 (-0.1979854E-04) number of electron 479.9999820 magnetization augmentation part 17.5778779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2683 2.1103 1.2508 1.2508 1.0584 0.6714 free energy = -0.638078276154E+03 energy without entropy= -0.638078276154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.1252587E-03 (-0.1405788E-04) number of electron 479.9999820 magnetization augmentation part 17.5781823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 2.1544 2.1544 1.1464 1.1464 0.8894 0.7146 free energy = -0.638078150896E+03 energy without entropy= -0.638078150896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.1521821E-05 (-0.1345011E-04) number of electron 479.9999820 magnetization augmentation part 17.5781823 magnetization free energy = -0.638078149374E+03 energy without entropy= -0.638078149374E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3025 2 -41.3025 3 -39.2073 4 -39.2073 5 -37.8947 6 -37.8947 7 -41.3779 8 -41.3779 9 -43.0262 10 -43.0262 11 -41.3792 12 -41.3792 13 -96.6821 14 -96.6821 15 -97.5592 16 -97.5592 17 -95.1565 18 -95.1565 19 -97.5300 20 -97.5300 21 -95.1839 22 -95.1839 23 -97.5582 24 -97.5582 25 -95.1905 26 -95.1905 27 -96.7012 28 -96.7012 29 -96.7573 30 -96.7573 31 -77.7704 32 -77.7704 33 -77.7988 34 -77.7988 35 -78.0040 36 -78.0040 37 -77.4331 38 -77.4331 39 -78.2838 40 -78.2838 41 -77.0892 42 -77.0892 43 -80.8225 44 -80.8225 45 -78.7280 46 -78.7280 47 -79.3004 48 -79.3004 49 -77.2667 50 -77.2667 51 -79.8698 52 -79.8698 53 -77.7559 54 -77.7559 55 -78.6844 56 -78.6844 57 -77.7965 58 -77.7965 59 -79.1339 60 -79.1339 61 -77.2087 62 -77.2087 63 -78.8873 64 -78.8873 65 -77.4385 66 -77.4385 67 -41.3235 68 -41.3235 69 -41.2978 70 -41.2978 71 -41.4064 72 -41.4064 73 -41.3822 74 -41.3822 75 -41.7362 76 -41.7362 77 -40.4716 78 -40.4716 79 -41.4811 80 -41.4811 81 -41.0677 82 -41.0677 83 -40.1806 84 -40.1806 85 -41.9905 86 -41.9905 87 -40.3035 88 -40.3035 89 -42.0027 90 -42.0027 91 -42.7922 92 -42.7922 93 -44.9913 94 -44.9913 95 -44.9849 96 -44.9849 97 -42.7809 98 -42.7809 99 -42.5581 100 -42.5581 101 -40.3856 102 -40.3856 103 -40.4717 104 -40.4717 105 -42.6440 106 -42.6440 107 -41.6701 108 -41.6701 109 -43.8559 110 -43.8559 111 -40.7632 112 -40.7632 113 -42.9456 114 -42.9456 115 -41.4065 116 -41.4065 117 -41.8611 118 -41.8611 119 -41.4410 120 -41.4410 121 -41.8372 122 -41.8372 123 -40.3992 124 -40.3992 125 -42.5592 126 -42.5592 127 -42.5399 128 -42.5399 129 -40.4232 130 -40.4232 131 -41.9958 132 -41.9958 133 -41.1086 134 -41.1086 135 -42.3982 136 -42.3982 137 -40.6347 138 -40.6347 E-fermi : -2.3795 XC(G=0): -3.7247 alpha+bet : -2.6498 Fermi energy: -2.3795271910 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.9959 2.00000 2 -33.9959 2.00000 3 -31.9128 2.00000 4 -31.9128 2.00000 5 -30.6033 2.00000 6 -30.6033 2.00000 7 -25.6104 2.00000 8 -25.6104 2.00000 9 -24.4044 2.00000 10 -24.4043 2.00000 11 -23.8089 2.00000 12 -23.8080 2.00000 13 -23.7199 2.00000 14 -23.7189 2.00000 15 -23.4858 2.00000 16 -23.4858 2.00000 17 -23.4302 2.00000 18 -23.4302 2.00000 19 -23.1651 2.00000 20 -23.1650 2.00000 21 -22.9886 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-3.9223 2.00000 222 -3.8935 2.00000 223 -3.1812 2.00000 224 -3.1559 2.00000 225 -3.1410 2.00000 226 -3.1158 2.00000 227 -3.0020 2.00000 228 -2.9684 2.00000 229 -2.9640 2.00000 230 -2.9011 2.00000 231 -2.8971 2.00000 232 -2.8740 2.00000 233 -2.8700 2.00000 234 -2.8678 2.00000 235 -2.8357 2.00000 236 -2.8033 2.00000 237 -2.7891 2.00000 238 -2.7329 2.00000 239 -2.7080 2.00000 240 -2.6759 2.00000 241 -1.1093 0.00000 242 -0.6964 0.00000 243 -0.4055 0.00000 244 0.2895 0.00000 245 0.4839 0.00000 246 0.7170 0.00000 247 0.7727 0.00000 248 0.9759 0.00000 249 1.1566 0.00000 250 1.3472 0.00000 251 1.4603 0.00000 252 1.5953 0.00000 253 1.6080 0.00000 254 1.6219 0.00000 255 1.7904 0.00000 256 1.8053 0.00000 257 2.0224 0.00000 258 2.0492 0.00000 259 2.0766 0.00000 260 2.0840 0.00000 261 2.2208 0.00000 262 2.2533 0.00000 263 2.5164 0.00000 264 2.5939 0.00000 265 2.6370 0.00000 266 2.7154 0.00000 267 2.7171 0.00000 268 2.7284 0.00000 269 2.7446 0.00000 270 2.8069 0.00000 271 2.8141 0.00000 272 2.8510 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----------------------------------------------------------------------------------------------- 0.327E+02 0.582E-10 0.484E+02 0.547E-12 0.142E-13 0.111E-11 -.327E+02 0.000E+00 -.498E+02 -.126E-01 0.465E-12 0.140E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02710 2.34361 3.05280 -0.029410 -0.022693 0.666000 12.08660 7.20739 3.05280 -0.029410 0.022693 0.666000 1.40725 7.15138 6.52334 -0.017936 0.006091 0.103442 9.46675 2.39962 6.52334 -0.017936 -0.006091 0.103442 1.40701 7.17586 10.73520 -0.016994 0.016308 0.313379 9.46651 2.37514 10.73520 -0.016994 -0.016308 0.313379 4.12993 2.38897 8.66322 -0.009586 0.013303 -0.180430 12.18943 7.16203 8.66322 -0.009586 -0.013303 -0.180430 6.76506 7.13438 5.10316 -0.024231 0.030349 -0.280488 14.82456 2.41662 5.10316 -0.024231 -0.030349 -0.280488 6.77303 7.18957 12.15683 -0.028833 -0.022606 0.066693 14.83253 2.36143 12.15683 -0.028833 0.022606 0.066693 11.94373 2.39313 8.55455 0.092943 -0.035491 -0.231948 3.88423 7.15787 8.55455 0.092943 0.035491 -0.231948 2.68361 9.44032 4.59936 0.089122 0.057605 -0.323031 10.74311 0.11068 4.59936 0.089122 -0.057605 -0.323031 2.67158 4.91064 12.51396 0.045904 0.031663 -0.173016 10.73108 4.64036 12.51396 0.045904 -0.031663 -0.173016 2.71710 4.65304 4.74939 0.081768 -0.054190 -0.292609 10.77660 4.89796 4.74939 0.081768 0.054190 -0.292609 2.70991 0.09645 12.35347 0.036679 -0.074845 -0.254244 10.76941 9.45455 12.35347 0.036679 0.074845 -0.254244 6.66652 2.37716 4.76383 -0.081134 -0.038798 -0.313740 14.72602 7.17384 4.76383 -0.081134 0.038798 -0.313740 6.69297 2.39186 12.34650 0.021781 0.099871 -0.207630 14.75247 7.15914 12.34650 0.021781 -0.099871 -0.207630 0.27533 9.37266 8.56547 -0.064739 0.075492 -0.222069 8.33483 0.17834 8.56547 -0.064739 -0.075492 -0.222069 0.27310 4.95489 8.54119 -0.055377 -0.065387 -0.238243 8.33260 4.59611 8.54119 -0.055377 0.065387 -0.238243 2.08993 2.38585 8.56289 -0.007114 0.011258 -0.183393 10.14943 7.16515 8.56289 -0.007114 -0.011258 -0.183393 6.19273 2.38663 8.55780 -0.044772 -0.050123 -0.228566 14.25223 7.16437 8.55780 -0.044772 0.050123 -0.228566 4.11592 4.20155 7.60311 0.040887 -0.177336 -0.119696 12.17542 5.34945 7.60311 0.040887 0.177336 -0.119696 4.10266 0.58460 9.56360 -0.157189 -0.391078 0.259993 12.16216 8.96640 9.56360 -0.157189 0.391078 0.259993 4.33174 1.44109 6.75563 -0.149452 0.161501 0.334591 12.39124 8.10991 6.75563 -0.149452 -0.161501 0.334591 4.34027 3.35278 10.38733 0.174764 0.404193 0.787739 12.39977 6.19822 10.38733 0.174764 -0.404193 0.787739 7.21732 6.19794 3.15057 -0.299986 0.359022 0.800046 15.27682 3.35306 3.15057 -0.299986 -0.359022 0.800046 7.21686 8.12746 14.03040 -0.289855 -0.368695 -0.751870 15.27636 1.42354 14.03040 -0.289855 0.368695 -0.751870 4.77029 7.01419 4.49595 -0.359434 -0.014306 -0.172013 12.82979 2.53681 4.49595 -0.359434 0.014306 -0.172013 4.77291 7.31002 12.65595 -0.545254 0.003030 0.101896 12.83241 2.24098 12.65595 -0.545254 -0.003030 0.101896 6.90204 8.95217 4.00004 -0.440722 -0.172733 -1.132933 14.96154 0.59883 4.00004 -0.440722 0.172733 -1.132933 6.90114 5.37862 13.17391 -0.381126 -0.063213 0.955905 14.96064 4.17238 13.17391 -0.381126 0.063213 0.955905 6.33161 8.09410 6.74853 -0.169411 0.318714 0.889551 14.39111 1.45690 6.74853 -0.169411 -0.318714 0.889551 6.33349 6.23605 10.40985 -0.019665 0.071752 0.155281 14.39299 3.31495 10.40985 -0.019665 -0.071752 0.155281 8.78418 7.28260 5.37039 0.215280 -0.019032 -0.257412 0.72468 2.26840 5.37039 0.215280 0.019032 -0.257412 8.78340 7.04051 11.76953 0.542061 0.005690 0.160696 0.72390 2.51049 11.76953 0.542061 -0.005690 0.160696 6.72922 5.32449 5.92926 0.192602 -0.492002 0.325170 14.78872 4.22651 5.92926 0.192602 0.492002 0.325170 6.71545 9.00941 11.24204 0.058294 0.172632 -0.186515 14.77495 0.54159 11.24204 0.058294 -0.172632 -0.186515 9.57239 6.36904 8.52919 0.009430 0.022744 0.085823 1.51289 3.18196 8.52919 0.009430 -0.022744 0.085823 9.57492 7.95601 8.67357 0.017817 -0.017795 0.068448 1.51542 1.59499 8.67357 0.017817 0.017795 0.068448 6.77761 3.17742 8.58666 0.013462 0.028257 0.083987 14.83711 6.37358 8.58666 0.013462 -0.028257 0.083987 6.77872 1.59713 8.61640 0.007091 -0.008070 0.065457 14.83822 7.95387 8.61640 0.007091 0.008070 0.065457 11.78904 5.27559 6.70261 0.030744 -0.000536 0.150818 3.72954 4.27541 6.70261 0.030744 0.000536 0.150818 11.78998 9.04653 10.49234 0.079314 -0.013107 -0.150859 3.73048 0.50447 10.49234 0.079314 0.013107 -0.150859 4.07817 5.09894 8.00686 -0.038288 0.081470 0.045732 12.13767 4.45206 8.00686 -0.038288 -0.081470 0.045732 4.07941 9.22281 9.18625 -0.006254 0.266892 0.106303 12.13891 0.32819 9.18625 -0.006254 -0.266892 0.106303 11.80304 5.68260 11.01122 0.133753 0.217697 -0.203766 3.74354 3.86840 11.01122 0.133753 -0.217697 -0.203766 11.80575 8.65443 6.19053 0.003492 0.087477 -0.085923 3.74625 0.89657 6.19053 0.003492 -0.087477 -0.085923 5.14086 3.12352 10.94266 -0.286692 -0.054803 -0.128033 13.20036 6.42748 10.94266 -0.286692 0.054803 -0.128033 5.15054 1.64057 6.26091 0.108684 -0.001960 -0.079469 13.21004 7.91043 6.26091 0.108684 0.001960 -0.079469 16.06704 1.64549 14.52307 0.530824 -0.070956 0.324741 8.00754 7.90551 14.52307 0.530824 0.070956 0.324741 16.06206 3.13034 2.65182 0.514365 0.038652 -0.325239 8.00256 6.42066 2.65182 0.514365 -0.038652 -0.325239 6.61126 5.68197 2.61774 -0.247290 -0.281261 -0.370676 14.67076 3.86903 2.61774 -0.247290 0.281261 -0.370676 6.60895 8.65045 14.55668 -0.214648 0.321681 0.325608 14.66845 0.90055 14.55668 -0.214648 -0.321681 0.325608 12.22605 3.32504 4.60978 0.180560 -0.219718 0.042352 4.16655 6.22596 4.60978 0.180560 0.219718 0.042352 12.22247 1.44395 12.58136 0.239434 0.301047 -0.008874 4.16297 8.10705 12.58136 0.239434 -0.301047 -0.008874 4.17041 6.50926 12.70605 0.243300 0.311782 -0.081065 12.22991 3.04174 12.70605 0.243300 -0.311782 -0.081065 4.17277 7.81202 4.48297 0.189220 -0.227196 0.088056 12.23227 1.73898 4.48297 0.189220 0.227196 0.088056 6.52809 5.28998 14.08637 0.296525 0.096133 -0.929529 14.58759 4.26102 14.08637 0.296525 -0.096133 -0.929529 6.53172 9.03104 3.08092 0.437527 -0.094031 1.160995 14.59122 0.51996 3.08092 0.437527 0.094031 1.160995 6.86601 4.45747 12.79814 -0.004557 -0.194284 -0.045626 14.92551 5.09353 12.79814 -0.004557 0.194284 -0.045626 6.87031 0.31238 4.39295 -0.023779 0.233339 -0.004535 14.92981 9.23862 4.39295 -0.023779 -0.233339 -0.004535 5.54815 6.48060 9.87882 -0.135621 -0.037060 -0.089261 13.60765 3.07040 9.87882 -0.135621 0.037060 -0.089261 5.54601 7.83972 7.31385 0.168011 0.069932 -0.155972 13.60551 1.71128 7.31385 0.168011 -0.069932 -0.155972 6.96985 5.76557 9.83718 0.126050 -0.134144 -0.158196 15.02935 3.78543 9.83718 0.126050 0.134144 -0.158196 6.97499 8.56399 7.35464 -0.135649 -0.074463 -0.185437 15.03449 0.98701 7.35464 -0.135649 0.074463 -0.185437 9.34514 6.24966 12.01513 -0.170954 0.217832 -0.035552 1.28564 3.30134 12.01513 -0.170954 -0.217832 -0.035552 9.34031 8.07993 5.18558 -0.046170 -0.077887 0.097122 1.28081 1.47107 5.18558 -0.046170 0.077887 0.097122 9.38656 6.49795 5.34309 -0.060740 0.088961 0.101612 1.32706 3.05305 5.34309 -0.060740 -0.088961 0.101612 9.39310 7.82868 11.85993 -0.194581 -0.222304 0.009095 1.33360 1.72232 11.85993 -0.194581 0.222304 0.009095 7.14787 5.18059 6.82911 -0.089654 0.041264 -0.200313 15.20737 4.37041 6.82911 -0.089654 -0.041264 -0.200313 7.14804 9.14492 10.36641 -0.060032 -0.033794 0.234864 15.20754 0.40608 10.36641 -0.060032 0.033794 0.234864 6.63992 4.41808 5.54447 -0.013348 0.148722 0.038823 14.69942 5.13292 5.54447 -0.013348 -0.148722 0.038823 6.64033 0.36282 11.64766 -0.001207 0.043079 0.037955 14.69983 9.18818 11.64766 -0.001207 -0.043079 0.037955 ----------------------------------------------------------------------------------- total drift: -0.029441 0.000000 0.007473 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -645.2736834669 eV energy without entropy= -645.2736834669 energy(sigma->0) = -645.27368347 d Force = 0.3863040E-01[ 0.168E-02, 0.756E-01] d Energy = 0.3748831E-01 0.114E-02 d Force = 0.9740409E+01[ 0.990E+01, 0.958E+01] d Ewald = 0.9740062E+01 0.347E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1982959E+00 (-0.2997090E+01) number of electron 479.9999843 magnetization augmentation part 17.5925408 magnetization free energy = -0.638276446820E+03 energy without entropy= -0.638276446820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7420035E-01 (-0.9422810E-01) number of electron 479.9999843 magnetization augmentation part 17.5931390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7190 0.7190 free energy = -0.638350647174E+03 energy without entropy= -0.638350647174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5512425E-02 (-0.2243393E-02) number of electron 479.9999843 magnetization augmentation part 17.5890589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1992 1.1992 1.1992 free energy = -0.638345134749E+03 energy without entropy= -0.638345134749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5157064E-02 (-0.1139272E-02) number of electron 479.9999843 magnetization augmentation part 17.5898017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2163 1.7170 1.2443 0.6875 free energy = -0.638339977685E+03 energy without entropy= -0.638339977685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6437697E-03 (-0.4344927E-03) number of electron 479.9999843 magnetization augmentation part 17.5901032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 2.1048 0.8307 1.0163 1.0163 free energy = -0.638339333915E+03 energy without entropy= -0.638339333915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3206156E-03 (-0.7389888E-04) number of electron 479.9999843 magnetization augmentation part 17.5903774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2656 2.0999 1.1858 1.1858 0.8249 1.0316 free energy = -0.638339013300E+03 energy without entropy= -0.638339013300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.8928045E-04 (-0.1442419E-04) number of electron 479.9999843 magnetization augmentation part 17.5903774 magnetization free energy = -0.638338924019E+03 energy without entropy= -0.638338924019E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1558 2 -41.1558 3 -39.2257 4 -39.2257 5 -37.9619 6 -37.9619 7 -41.4495 8 -41.4495 9 -43.0182 10 -43.0182 11 -41.4757 12 -41.4757 13 -96.7434 14 -96.7434 15 -97.5191 16 -97.5191 17 -95.2273 18 -95.2273 19 -97.4897 20 -97.4897 21 -95.2652 22 -95.2652 23 -97.5328 24 -97.5328 25 -95.2893 26 -95.2893 27 -96.7543 28 -96.7543 29 -96.8186 30 -96.8186 31 -77.8335 32 -77.8335 33 -77.8595 34 -77.8595 35 -78.0251 36 -78.0251 37 -77.5325 38 -77.5325 39 -78.2652 40 -78.2652 41 -77.2268 42 -77.2268 43 -80.6718 44 -80.6718 45 -78.7583 46 -78.7583 47 -79.2624 48 -79.2624 49 -77.3474 50 -77.3474 51 -79.7522 52 -79.7522 53 -77.8027 54 -77.8027 55 -78.7818 56 -78.7818 57 -77.9014 58 -77.9014 59 -79.1294 60 -79.1294 61 -77.3153 62 -77.3153 63 -78.9384 64 -78.9384 65 -77.5489 66 -77.5489 67 -41.3837 68 -41.3837 69 -41.3551 70 -41.3551 71 -41.4512 72 -41.4512 73 -41.4374 74 -41.4374 75 -41.7544 76 -41.7544 77 -40.6197 78 -40.6197 79 -41.4885 80 -41.4885 81 -41.1956 82 -41.1956 83 -40.3806 84 -40.3806 85 -41.9372 86 -41.9372 87 -40.4943 88 -40.4943 89 -41.9382 90 -41.9382 91 -42.6743 92 -42.6743 93 -44.6868 94 -44.6868 95 -44.7082 96 -44.7082 97 -42.6885 98 -42.6885 99 -42.5527 100 -42.5527 101 -40.5191 102 -40.5191 103 -40.6055 104 -40.6055 105 -42.6347 106 -42.6347 107 -41.8614 108 -41.8614 109 -43.9132 110 -43.9132 111 -40.7912 112 -40.7912 113 -42.7906 114 -42.7906 115 -41.4868 116 -41.4868 117 -42.0251 118 -42.0251 119 -41.4997 120 -41.4997 121 -41.9957 122 -41.9957 123 -40.5502 124 -40.5502 125 -42.5624 126 -42.5624 127 -42.5554 128 -42.5554 129 -40.5857 130 -40.5857 131 -42.1210 132 -42.1210 133 -41.2466 134 -41.2466 135 -42.4694 136 -42.4694 137 -40.7532 138 -40.7532 E-fermi : -2.5227 XC(G=0): -3.7264 alpha+bet : -2.6498 Fermi energy: -2.5226909721 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8528 2.00000 2 -33.8528 2.00000 3 -31.9310 2.00000 4 -31.9310 2.00000 5 -30.6707 2.00000 6 -30.6707 2.00000 7 -25.3556 2.00000 8 -25.3556 2.00000 9 -24.3369 2.00000 10 -24.3368 2.00000 11 -23.7997 2.00000 12 -23.7984 2.00000 13 -23.7275 2.00000 14 -23.7259 2.00000 15 -23.5156 2.00000 16 -23.5155 2.00000 17 -23.4160 2.00000 18 -23.4160 2.00000 19 -23.3198 2.00000 20 -23.3198 2.00000 21 -22.9459 2.00000 22 -22.9456 2.00000 23 -22.6710 2.00000 24 -22.6701 2.00000 25 -22.5724 2.00000 26 -22.5715 2.00000 27 -22.5157 2.00000 28 -22.5151 2.00000 29 -22.4414 2.00000 30 -22.4414 2.00000 31 -22.3856 2.00000 32 -22.3855 2.00000 33 -22.1660 2.00000 34 -22.1660 2.00000 35 -22.0977 2.00000 36 -22.0977 2.00000 37 -21.8349 2.00000 38 -21.8318 2.00000 39 -21.8150 2.00000 40 -21.8123 2.00000 41 -21.7521 2.00000 42 -21.7517 2.00000 43 -17.4439 2.00000 44 -17.4438 2.00000 45 -17.4296 2.00000 46 -17.4296 2.00000 47 -17.4231 2.00000 48 -17.4226 2.00000 49 -16.9622 2.00000 50 -16.9538 2.00000 51 -16.9470 2.00000 52 -16.9409 2.00000 53 -16.9040 2.00000 54 -16.9023 2.00000 55 -16.4403 2.00000 56 -16.4380 2.00000 57 -16.3814 2.00000 58 -16.3617 2.00000 59 -16.3422 2.00000 60 -16.3190 2.00000 61 -15.4037 2.00000 62 -15.4028 2.00000 63 -15.3761 2.00000 64 -15.3761 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-.707E+01 -.755E+02 0.125E+03 0.667E+00 0.693E+01 -.324E+01 -.367E-03 0.215E-03 0.708E-03 ----------------------------------------------------------------------------------------------- 0.323E+02 0.852E-10 0.348E+02 -.253E-12 -.568E-13 -.438E-11 -.322E+02 0.000E+00 -.378E+02 -.148E-01 -.610E-12 0.298E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02599 2.34296 3.08352 -0.037186 -0.029987 0.594859 12.08549 7.20804 3.08352 -0.037186 0.029987 0.594859 1.40676 7.15096 6.53321 -0.022618 0.012326 0.036020 9.46626 2.40004 6.53321 -0.022618 -0.012326 0.036020 1.40648 7.17678 10.75222 -0.011042 0.021527 0.259905 9.46598 2.37422 10.75222 -0.011042 -0.021527 0.259905 4.13044 2.38944 8.68084 -0.018503 0.013539 -0.359660 12.18994 7.16156 8.68084 -0.018503 -0.013539 -0.359660 6.76166 7.13437 5.13237 -0.008259 0.052690 -0.631156 14.82116 2.41663 5.13237 -0.008259 -0.052690 -0.631156 6.77175 7.18900 12.14673 -0.030972 -0.038578 0.192369 14.83125 2.36200 12.14673 -0.030972 0.038578 0.192369 11.94693 2.39422 8.54183 0.084916 -0.040643 -0.184917 3.88743 7.15678 8.54183 0.084916 0.040643 -0.184917 2.68840 9.44502 4.58159 0.073689 0.030429 -0.257621 10.74790 0.10598 4.58159 0.073689 -0.030429 -0.257621 2.67255 4.91378 12.50701 0.036273 0.019961 -0.156752 10.73205 4.63722 12.50701 0.036273 -0.019961 -0.156752 2.72097 4.64864 4.73210 0.065004 -0.024983 -0.226333 10.78047 4.90236 4.73210 0.065004 0.024983 -0.226333 2.71129 0.09206 12.34247 0.026479 -0.054364 -0.229552 10.77079 9.45894 12.34247 0.026479 0.054364 -0.229552 6.66058 2.37068 4.74589 -0.044693 -0.008941 -0.250089 14.72008 7.18032 4.74589 -0.044693 0.008941 -0.250089 6.69559 2.39726 12.33861 0.011665 0.083805 -0.202408 14.75509 7.15374 12.33861 0.011665 -0.083805 -0.202408 0.27344 9.37527 8.55276 -0.054922 0.066298 -0.169465 8.33294 0.17573 8.55276 -0.054922 -0.066298 -0.169465 0.27068 4.95270 8.52779 -0.047953 -0.068344 -0.165620 8.33018 4.59830 8.52779 -0.047953 0.068344 -0.165620 2.08935 2.38530 8.55318 -0.005095 0.018151 -0.167428 10.14885 7.16570 8.55318 -0.005095 -0.018151 -0.167428 6.19274 2.38569 8.54603 0.007772 -0.001811 -0.164584 14.25224 7.16531 8.54603 0.007772 0.001811 -0.164584 4.11971 4.20137 7.60159 0.034572 -0.123391 -0.050842 12.17921 5.34963 7.60159 0.034572 0.123391 -0.050842 4.09895 0.58199 9.56747 -0.056885 -0.227668 0.109408 12.15845 8.96901 9.56747 -0.056885 0.227668 0.109408 4.32908 1.44502 6.75730 -0.090591 0.114392 0.166292 12.38858 8.10598 6.75730 -0.090591 -0.114392 0.166292 4.34419 3.36202 10.39200 0.155872 0.280114 0.479387 12.40369 6.18898 10.39200 0.155872 -0.280114 0.479387 7.21279 6.20472 3.15480 -0.105689 0.203712 0.149126 15.27229 3.34628 3.15480 -0.105689 -0.203712 0.149126 7.21246 8.12037 14.02742 -0.100770 -0.221696 -0.163999 15.27196 1.43063 14.02742 -0.100770 0.221696 -0.163999 4.76719 7.01282 4.48197 -0.176380 -0.005332 -0.059699 12.82669 2.53818 4.48197 -0.176380 0.005332 -0.059699 4.76758 7.31055 12.66127 -0.251232 0.006553 0.067352 12.82708 2.24045 12.66127 -0.251232 -0.006553 0.067352 6.89983 8.95391 3.99119 -0.155923 -0.094995 -0.282449 14.95933 0.59709 3.99119 -0.155923 0.094995 -0.282449 6.89906 5.37484 13.17974 -0.164103 -0.063052 0.326095 14.95856 4.17616 13.17974 -0.164103 0.063052 0.326095 6.32941 8.09919 6.75716 -0.135601 0.272049 0.575143 14.38891 1.45181 6.75716 -0.135601 -0.272049 0.575143 6.33402 6.23725 10.41036 0.012588 0.012064 0.003381 14.39352 3.31375 10.41036 0.012588 -0.012064 0.003381 8.78458 7.28151 5.35486 0.139428 0.007786 -0.171755 0.72508 2.26949 5.35486 0.139428 -0.007786 -0.171755 8.78866 7.04030 11.77307 0.264103 -0.020313 0.083079 0.72916 2.51070 11.77307 0.264103 0.020313 0.083079 6.73462 5.32037 5.93121 0.065216 -0.335198 0.147494 14.79412 4.23063 5.93121 0.065216 0.335198 0.147494 6.71388 9.01302 11.24310 0.011077 0.082552 -0.117485 14.77338 0.53798 11.24310 0.011077 -0.082552 -0.117485 9.57216 6.36863 8.53355 0.011432 0.027185 0.073514 1.51266 3.18237 8.53355 0.011432 -0.027185 0.073514 9.57559 7.95594 8.67742 0.024244 -0.029119 0.053783 1.51609 1.59506 8.67742 0.024244 0.029119 0.053783 6.77743 3.17745 8.59109 -0.022038 -0.010707 0.067557 14.83693 6.37355 8.59109 -0.022038 0.010707 0.067557 6.77875 1.59710 8.62019 -0.003984 -0.003002 0.050380 14.83825 7.95390 8.62019 -0.003984 0.003002 0.050380 11.78799 5.27516 6.70336 0.027063 0.010007 0.139178 3.72849 4.27584 6.70336 0.027063 -0.010007 0.139178 11.79106 9.04529 10.49257 -0.005712 0.047059 0.037379 3.73156 0.50571 10.49257 -0.005712 -0.047059 0.037379 4.07700 5.09873 8.00960 -0.035643 0.010652 -0.007710 12.13650 4.45227 8.00960 -0.035643 -0.010652 -0.007710 4.07897 9.22434 9.18814 -0.018586 0.149247 0.068936 12.13847 0.32666 9.18814 -0.018586 -0.149247 0.068936 11.80443 5.68754 11.01227 -0.031132 0.045612 -0.016641 3.74493 3.86346 11.01227 -0.031132 -0.045612 -0.016641 11.80527 8.65726 6.19060 0.087829 0.001295 -0.008575 3.74577 0.89374 6.19060 0.087829 -0.001295 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-0.064180 -0.071989 0.011949 9.34195 8.08091 5.19078 -0.020588 -0.051190 0.061195 1.28245 1.47009 5.19078 -0.020588 0.051190 0.061195 9.38637 6.49865 5.34903 -0.011196 0.038870 0.074206 1.32687 3.05235 5.34903 -0.011196 -0.038870 0.074206 9.39262 7.82592 11.86167 -0.061885 -0.062717 0.028117 1.33312 1.72508 11.86167 -0.061885 0.062717 0.028117 7.14664 5.18170 6.82662 0.023613 -0.039373 0.044982 15.20614 4.36930 6.82662 0.023613 0.039373 0.044982 7.14845 9.14403 10.37107 -0.011221 0.000649 0.116832 15.20795 0.40697 10.37107 -0.011221 -0.000649 0.116832 6.63969 4.41757 5.54701 -0.021228 0.040941 -0.009914 14.69919 5.13343 5.54701 -0.021228 -0.040941 -0.009914 6.64058 0.36541 11.64849 -0.002561 0.081872 0.052874 14.70008 9.18559 11.64849 -0.002561 -0.081872 0.052874 ----------------------------------------------------------------------------------- total drift: 0.088892 0.000000 0.005009 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -645.5251408277 eV energy without entropy= -645.5251408277 energy(sigma->0) = -645.52514083 d Force = 0.2535915E+00[ 0.153E+00, 0.354E+00] d Energy = 0.2514574E+00 0.213E-02 d Force = 0.2729026E+01[ 0.298E+01, 0.248E+01] d Ewald = 0.2728236E+01 0.790E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.251457 1 .order -0.253592 -0.354212 -0.152972 (g-gl).g = 0.139E+01 g.g = 0.140E+01 gl.gl = 0.868E+00 g(Force) = 0.140E+01 g(Stress)= 0.000E+00 ortho = 0.519E-02 gamma = 1.59968 trial = 0.25066 opt step = 0.46681 (harmonic = 0.44119) maximal distance =0.05721816 next E = -645.589729 (d E = -0.31605) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1766841E-01 (-0.2237651E+01) number of electron 479.9999862 magnetization augmentation part 17.6011726 magnetization free energy = -0.638356681714E+03 energy without entropy= -0.638356681714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.5488458E-01 (-0.7037706E-01) number of electron 479.9999862 magnetization augmentation part 17.6021893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7153 0.7153 free energy = -0.638411566290E+03 energy without entropy= -0.638411566290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4246792E-02 (-0.1661687E-02) number of electron 479.9999862 magnetization augmentation part 17.5988115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1998 1.1998 1.1998 free energy = -0.638407319498E+03 energy without entropy= -0.638407319498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4103995E-02 (-0.8694008E-03) number of electron 479.9999862 magnetization augmentation part 17.5994480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2187 1.7348 1.2380 0.6833 free energy = -0.638403215503E+03 energy without entropy= -0.638403215503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5169491E-03 (-0.3573926E-03) number of electron 479.9999862 magnetization augmentation part 17.5996435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2322 2.0794 0.8434 1.0031 1.0031 free energy = -0.638402698554E+03 energy without entropy= -0.638402698554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2186243E-03 (-0.6419500E-04) number of electron 479.9999862 magnetization augmentation part 17.5999856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2731 2.1141 1.1737 1.1737 0.8231 1.0809 free energy = -0.638402479930E+03 energy without entropy= -0.638402479930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.3687362E-04 (-0.1257068E-04) number of electron 479.9999862 magnetization augmentation part 17.5999856 magnetization free energy = -0.638402443056E+03 energy without entropy= -0.638402443056E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0165 2 -41.0165 3 -39.2442 4 -39.2442 5 -38.0317 6 -38.0317 7 -41.5227 8 -41.5227 9 -43.0123 10 -43.0123 11 -41.5728 12 -41.5728 13 -96.8051 14 -96.8051 15 -97.4769 16 -97.4769 17 -95.3016 18 -95.3016 19 -97.4484 20 -97.4484 21 -95.3495 22 -95.3495 23 -97.5038 24 -97.5038 25 -95.3879 26 -95.3879 27 -96.8090 28 -96.8090 29 -96.8796 30 -96.8796 31 -77.8968 32 -77.8968 33 -77.9200 34 -77.9200 35 -78.0485 36 -78.0485 37 -77.6308 38 -77.6308 39 -78.2501 40 -78.2501 41 -77.3597 42 -77.3597 43 -80.5301 44 -80.5301 45 -78.7965 46 -78.7965 47 -79.2216 48 -79.2216 49 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0.00000 0.00000 vdW -9.48692 -8.42015 -8.16938 0.00000 -0.00000 0.07544 ------------------------------------------------------------------------------------- Total -8.27940 -7.17528 -5.57421 0.00000 0.00000 -0.01377 in kB -3.31397 -2.87203 -2.23117 0.00000 0.00000 -0.00551 external pressure = -2.81 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.357E+01 -.912E+00 0.719E+01 -.752E-03 -.323E-03 0.443E-02 -.333E+02 0.114E+02 0.104E+02 0.369E+02 -.123E+02 -.176E+02 -.357E+01 0.912E+00 0.719E+01 -.752E-03 0.323E-03 0.443E-02 0.547E+01 0.694E+02 0.110E+03 -.638E+01 -.768E+02 -.113E+03 0.886E+00 0.728E+01 0.318E+01 0.575E-03 0.172E-02 0.123E-01 0.547E+01 -.694E+02 0.110E+03 -.638E+01 0.768E+02 -.113E+03 0.886E+00 -.728E+01 0.318E+01 0.575E-03 -.172E-02 0.123E-01 0.629E+01 -.685E+02 -.122E+03 -.696E+01 0.756E+02 0.126E+03 0.660E+00 -.695E+01 -.325E+01 -.341E-03 -.153E-03 0.836E-03 0.629E+01 0.685E+02 -.122E+03 -.696E+01 -.756E+02 0.126E+03 0.660E+00 0.695E+01 -.325E+01 -.341E-03 0.153E-03 0.836E-03 ----------------------------------------------------------------------------------------------- 0.321E+02 0.895E-10 0.239E+02 -.124E-13 -.142E-12 -.398E-12 -.320E+02 0.000E+00 -.268E+02 -.140E-01 0.722E-12 0.284E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02503 2.34240 3.11002 -0.039064 -0.031587 0.535512 12.08453 7.20860 3.11002 -0.039064 0.031587 0.535512 1.40634 7.15059 6.54173 -0.025897 0.020653 -0.018983 9.46584 2.40041 6.54173 -0.025897 -0.020653 -0.018983 1.40603 7.17757 10.76690 -0.006684 0.020292 0.215549 9.46553 2.37343 10.76690 -0.006684 -0.020292 0.215549 4.13088 2.38985 8.69603 -0.025339 0.016492 -0.526917 12.19038 7.16115 8.69603 -0.025339 -0.016492 -0.526917 6.75872 7.13436 5.15756 0.014690 0.063652 -0.941141 14.81822 2.41664 5.15756 0.014690 -0.063652 -0.941141 6.77065 7.18851 12.13802 -0.028437 -0.055725 0.302507 14.83015 2.36249 12.13802 -0.028437 0.055725 0.302507 11.94968 2.39517 8.53086 0.080980 -0.045308 -0.141725 3.89018 7.15583 8.53086 0.080980 0.045308 -0.141725 2.69254 9.44907 4.56626 0.060855 0.005869 -0.197969 10.75204 0.10193 4.56626 0.060855 -0.005869 -0.197969 2.67338 4.91650 12.50103 0.029172 0.008569 -0.142503 10.73288 4.63450 12.50103 0.029172 -0.008569 -0.142503 2.72431 4.64484 4.71719 0.049695 0.002002 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0.022540 0.085305 -0.011965 4.32679 1.44840 6.75875 -0.047643 0.060484 0.027767 12.38629 8.10260 6.75875 -0.047643 -0.060484 0.027767 4.34757 3.36999 10.39603 0.141140 0.174195 0.187585 12.40707 6.18101 10.39603 0.141140 -0.174195 0.187585 7.20888 6.21056 3.15845 0.049548 0.058694 -0.360205 15.26838 3.34044 3.15845 0.049548 -0.058694 -0.360205 7.20866 8.11426 14.02485 0.059429 -0.087135 0.311429 15.26816 1.43674 14.02485 0.059429 0.087135 0.311429 4.76451 7.01164 4.46991 -0.019784 -0.002291 0.037685 12.82401 2.53936 4.46991 -0.019784 0.002291 0.037685 4.76298 7.31100 12.66586 0.010000 0.014888 0.050109 12.82248 2.24000 12.66586 0.010000 -0.014888 0.050109 6.89793 8.95540 3.98355 0.075153 -0.034996 0.497536 14.95743 0.59560 3.98355 0.075153 0.034996 0.497536 6.89728 5.37157 13.18477 0.061919 -0.045853 -0.280739 14.95678 4.17943 13.18477 0.061919 0.045853 -0.280739 6.32752 8.10358 6.76461 -0.103419 0.215777 0.282843 14.38702 1.44742 6.76461 -0.103419 -0.215777 0.282843 6.33447 6.23828 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0.313819 6.60307 5.67351 2.61020 0.351605 0.250612 0.189336 14.66257 3.87749 2.61020 0.351605 -0.250612 0.189336 6.60059 8.66268 14.56006 0.379375 -0.200617 -0.189148 14.66009 0.88832 14.56006 0.379375 0.200617 -0.189148 12.22769 3.32047 4.61922 0.049984 -0.053486 -0.001454 4.16819 6.23053 4.61922 0.049984 0.053486 -0.001454 12.22413 1.44761 12.57847 0.007547 0.061554 -0.019701 4.16463 8.10339 12.57847 0.007547 -0.061554 -0.019701 4.17213 6.51322 12.70031 -0.005698 0.040794 -0.042964 12.23163 3.03778 12.70031 -0.005698 -0.040794 -0.042964 4.17387 7.80801 4.49344 0.066098 -0.058704 0.018286 12.23337 1.74299 4.49344 0.066098 0.058704 0.018286 6.52713 5.28799 14.07243 -0.136576 0.005020 0.135129 14.58663 4.26301 14.07243 -0.136576 -0.005020 0.135129 6.53539 9.03043 3.09236 -0.073440 0.024116 -0.065746 14.59489 0.52057 3.09236 -0.073440 -0.024116 -0.065746 6.86474 4.44883 12.80089 -0.001774 -0.024092 0.040529 14.92424 5.10217 12.80089 -0.001774 0.024092 0.040529 6.87076 0.31910 4.39462 -0.037827 -0.130987 -0.278803 14.93026 9.23190 4.39462 -0.037827 0.130987 -0.278803 5.54358 6.47750 9.88009 -0.036561 -0.072975 -0.048417 13.60308 3.07350 9.88009 -0.036561 0.072975 -0.048417 5.54944 7.84095 7.31167 -0.250500 -0.008909 0.242844 13.60894 1.71005 7.31167 -0.250500 0.008909 0.242844 6.97311 5.76157 9.83524 -0.049709 -0.014801 -0.024391 15.03261 3.78943 9.83524 -0.049709 0.014801 -0.024391 6.97323 8.56347 7.35281 0.164699 0.204737 0.215652 15.03273 0.98753 7.35281 0.164699 -0.204737 0.215652 9.34682 6.25384 12.01716 0.031511 -0.058639 0.054570 1.28732 3.29716 12.01716 0.031511 0.058639 0.054570 9.34336 8.08175 5.19527 -0.005285 -0.036182 0.033536 1.28386 1.46925 5.19527 -0.005285 0.036182 0.033536 9.38621 6.49925 5.35414 0.023725 0.004545 0.053094 1.32671 3.05175 5.35414 0.023725 -0.004545 0.053094 9.39220 7.82353 11.86317 0.056908 0.080856 0.045027 1.33270 1.72747 11.86317 0.056908 -0.080856 0.045027 7.14559 5.18266 6.82446 0.124651 -0.110047 0.265558 15.20509 4.36834 6.82446 0.124651 0.110047 0.265558 7.14880 9.14326 10.37509 0.033263 0.030395 0.013560 15.20830 0.40774 10.37509 0.033263 -0.030395 0.013560 6.63950 4.41713 5.54920 -0.028539 -0.054111 -0.053577 14.69900 5.13387 5.54920 -0.028539 0.054111 -0.053577 6.64079 0.36765 11.64921 -0.002250 0.114450 0.065090 14.70029 9.18335 11.64921 -0.002250 -0.114450 0.065090 ----------------------------------------------------------------------------------- total drift: 0.069125 0.000000 -0.052843 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -645.5782590113 eV energy without entropy= -645.5782590113 energy(sigma->0) = -645.57825901 d Force = 0.5590131E-01[-0.201E-01, 0.132E+00] d Energy = 0.5311818E-01 0.278E-02 d Force = 0.2755414E+01[ 0.294E+01, 0.257E+01] d Ewald = 0.2754900E+01 0.514E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.8937120E-01 (-0.1189370E+01) number of electron 479.9999874 magnetization augmentation part 17.6208407 magnetization free energy = -0.638491851133E+03 energy without entropy= -0.638491851133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3245836E-01 (-0.3783414E-01) number of electron 479.9999874 magnetization augmentation part 17.6182086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7006 0.7006 free energy = -0.638524309488E+03 energy without entropy= -0.638524309488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1668935E-02 (-0.7555622E-03) number of electron 479.9999874 magnetization augmentation part 17.6154943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 1.2721 1.2721 free energy = -0.638522640553E+03 energy without entropy= -0.638522640553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1637999E-02 (-0.5940247E-03) number of electron 479.9999874 magnetization augmentation part 17.6170488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 1.7465 1.1966 0.6342 free energy = -0.638521002554E+03 energy without entropy= -0.638521002554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.9241887E-04 (-0.1586735E-03) number of electron 479.9999874 magnetization augmentation part 17.6170622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2061 2.1670 0.9352 0.9352 0.7869 free energy = -0.638521094972E+03 energy without entropy= -0.638521094972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.6496412E-05 (-0.1292642E-04) number of electron 479.9999874 magnetization augmentation part 17.6170622 magnetization free energy = -0.638521088476E+03 energy without entropy= -0.638521088476E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9195 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----------------------------------------------------------------------------------- total drift: 0.175174 0.000000 -0.096596 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -645.6864685240 eV energy without entropy= -645.6864685240 energy(sigma->0) = -645.68646852 d Force = 0.1091521E+00[ 0.922E-01, 0.126E+00] d Energy = 0.1082095E+00 0.943E-03 d Force =-0.1376962E+02[-0.137E+02,-0.139E+02] d Ewald =-0.1377053E+02 0.906E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.108210 1 .order -0.109152 -0.126067 -0.092237 (g-gl).g = 0.560E+00 g.g = 0.466E+00 gl.gl = 0.140E+01 g(Force) = 0.466E+00 g(Stress)= 0.000E+00 ortho =-0.930E-01 gamma = 0.39839 trial = 0.29389 opt step = 1.09518 (harmonic = 1.09518) maximal distance =0.08177342 next E = -645.813155 (d E = -0.23490) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5771972E-01 (-0.8872912E+01) number of electron 479.9999976 magnetization augmentation part 17.6795844 magnetization free energy = -0.638463375255E+03 energy without entropy= -0.638463375255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2462231E+00 (-0.2852873E+00) number of electron 479.9999975 magnetization augmentation part 17.6720157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6925 0.6925 free energy = -0.638709598345E+03 energy without entropy= -0.638709598345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1245491E-01 (-0.5785930E-02) number of electron 479.9999975 magnetization augmentation part 17.6585517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 1.2589 1.2589 free energy = -0.638697143434E+03 energy without entropy= -0.638697143434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1306058E-01 (-0.4203175E-02) number of electron 479.9999975 magnetization augmentation part 17.6574631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1711 1.6116 1.2566 0.6449 free energy = -0.638684082853E+03 energy without entropy= -0.638684082853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1418529E-03 (-0.1099453E-02) number of electron 479.9999975 magnetization augmentation part 17.6574931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2042 2.1522 0.9348 0.9348 0.7950 free energy = -0.638684224706E+03 energy without entropy= -0.638684224706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5204570E-03 (-0.9634964E-04) number of electron 479.9999975 magnetization augmentation part 17.6571640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2600 2.1838 1.2269 1.2269 0.9880 0.6741 free energy = -0.638683704249E+03 energy without entropy= -0.638683704249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1822042E-03 (-0.4964272E-04) number of electron 479.9999975 magnetization augmentation part 17.6569094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3170 2.3050 1.3502 1.3502 1.2403 0.9332 0.7232 free energy = -0.638683522045E+03 energy without entropy= -0.638683522045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.8005499E-04 (-0.2639652E-04) number of electron 479.9999975 magnetization augmentation part 17.6569094 magnetization free energy = -0.638683602100E+03 energy without entropy= -0.638683602100E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.6607 2 -40.6607 3 -39.2546 4 -39.2546 5 -38.1575 6 -38.1575 7 -41.6701 8 -41.6701 9 -43.0444 10 -43.0444 11 -41.7929 12 -41.7929 13 -96.8793 14 -96.8793 15 -97.3698 16 -97.3698 17 -95.4685 18 -95.4685 19 -97.3457 20 -97.3457 21 -95.5541 22 -95.5541 23 -97.4026 24 -97.4026 25 -95.5987 26 -95.5987 27 -96.8727 28 -96.8727 29 -96.9655 30 -96.9655 31 -78.0113 32 -78.0113 33 -78.0197 34 -78.0197 35 -78.1217 36 -78.1217 37 -77.7392 38 -77.7392 39 -78.3037 40 -78.3037 41 -77.4761 42 -77.4761 43 -80.4020 44 -80.4020 45 -78.9904 46 -78.9904 47 -79.1793 48 -79.1793 49 -77.6414 50 -77.6414 51 -79.5390 52 -79.5390 53 -78.0100 54 -78.0100 55 -78.7954 56 -78.7954 57 -78.1395 58 -78.1395 59 -79.0901 60 -79.0901 61 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1230156 Edisp (eV): -7.13280 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 88631.44668 89674.86977-99837.78983 0.00000 -0.00000 34.08769 Hartree 96637.25761 97036.98696-89283.53288 0.00000 -0.00000 22.89609 E(xc) -2039.82541 -2035.02983 -2042.72389 0.00000 -0.00000 0.09973 Local ************************182430.31131 -0.00000 0.00000 -54.41653 n-local 73.71687 78.39461 73.96930 -0.00001 0.00000 -0.03732 augment -41.80137 -50.46913 -37.70158 -0.00000 0.00000 -0.15760 Kinetic 8321.27277 8147.30941 8400.51236 -0.00001 -0.00000 -2.36918 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.37466 -8.28193 -8.20985 0.00000 -0.00000 0.09165 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0.50370 10.50397 -0.058342 -0.153929 0.083588 4.07228 5.09548 8.01386 0.006075 -0.152205 -0.091210 12.13178 4.45552 8.01386 0.006075 0.152205 -0.091210 4.07636 9.23075 9.19491 -0.044455 -0.475588 -0.163104 12.13586 0.32025 9.19491 -0.044455 0.475588 -0.163104 11.79842 5.69492 11.02301 -0.226637 -0.222633 0.338726 3.73892 3.85608 11.02301 -0.226637 0.222633 0.338726 11.81237 8.66086 6.19369 0.061717 -0.027128 0.047699 3.75287 0.89014 6.19369 0.061717 0.027128 0.047699 5.12368 3.10413 10.95974 0.336002 -0.116969 0.404689 13.18318 6.44687 10.95974 0.336002 0.116969 0.404689 5.15014 1.63792 6.26776 -0.083601 -0.016361 0.097941 13.20964 7.91308 6.26776 -0.083601 0.016361 0.097941 16.08457 1.61599 14.51182 0.340229 -0.135031 0.158583 8.02507 7.93501 14.51182 0.340229 0.135031 0.158583 16.07314 3.15662 2.66074 0.447222 0.070807 -0.161656 8.01364 6.39438 2.66074 0.447222 -0.070807 -0.161656 6.61400 5.67884 2.61317 -0.056124 -0.109955 -0.123595 14.67350 3.87216 2.61317 -0.056124 0.109955 -0.123595 6.61282 8.66352 14.55323 0.068293 0.076025 0.046790 14.67232 0.88748 14.55323 0.068293 -0.076025 0.046790 12.23187 3.31338 4.62796 -0.154949 0.243611 -0.001929 4.17237 6.23762 4.62796 -0.154949 -0.243611 -0.001929 12.22608 1.45428 12.57473 -0.258306 -0.284071 -0.054928 4.16658 8.09672 12.57473 -0.258306 0.284071 -0.054928 4.17343 6.51907 12.69268 -0.250420 -0.276556 -0.018452 12.23293 3.03193 12.69268 -0.250420 0.276556 -0.018452 4.17839 7.80116 4.50419 -0.149954 0.251771 -0.026030 12.23789 1.74984 4.50419 -0.149954 -0.251771 -0.026030 6.51902 5.28640 14.06654 -0.106175 0.028301 0.093073 14.57852 4.26460 14.06654 -0.106175 -0.028301 0.093073 6.53494 9.03114 3.09959 0.001194 -0.066708 0.065855 14.59444 0.51986 3.09959 0.001194 0.066708 0.065855 6.86346 4.43948 12.80560 -0.001930 -0.122229 -0.047929 14.92296 5.11152 12.80560 -0.001930 0.122229 -0.047929 6.86918 0.31845 4.38145 -0.020656 0.238586 -0.019093 14.92868 9.23255 4.38145 -0.020656 -0.238586 -0.019093 5.53739 6.47075 9.87871 0.101857 -0.117585 -0.011342 13.59689 3.08025 9.87871 0.101857 0.117585 -0.011342 5.53940 7.84163 7.32246 -0.304001 0.010811 0.466935 13.59890 1.70937 7.32246 -0.304001 -0.010811 0.466935 6.97353 5.75705 9.83215 -0.036412 -0.036397 -0.081316 15.03303 3.79395 9.83215 -0.036412 0.036397 -0.081316 6.98029 8.57380 7.36249 0.206286 0.291687 0.460714 15.03979 0.97720 7.36249 0.206286 -0.291687 0.460714 9.35007 6.25466 12.02194 0.197072 -0.253359 0.118265 1.29057 3.29634 12.02194 0.197072 0.253359 0.118265 9.34594 8.08154 5.20609 0.154769 0.170390 -0.040196 1.28644 1.46946 5.20609 0.154769 -0.170390 -0.040196 9.38713 6.50070 5.36727 0.065830 -0.016484 0.015061 1.32763 3.05030 5.36727 0.065830 0.016484 0.015061 9.39437 7.82299 11.86858 0.171099 0.174844 0.053241 1.33487 1.72801 11.86858 0.171099 -0.174844 0.053241 7.15004 5.17877 6.83415 0.073100 -0.188634 0.108590 15.20954 4.37223 6.83415 0.073100 0.188634 0.108590 7.15126 9.14331 10.38392 0.156707 0.091970 -0.263829 15.21076 0.40769 10.38392 0.156707 -0.091970 -0.263829 6.63760 4.41338 5.55080 -0.054697 -0.528739 -0.196700 14.69710 5.13762 5.55080 -0.054697 0.528739 -0.196700 6.64110 0.37822 11.65411 0.018229 -0.065948 -0.053584 14.70060 9.17278 11.65411 0.018229 0.065948 -0.053584 ----------------------------------------------------------------------------------- total drift: 0.047578 0.000000 -0.121386 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -645.8164048765 eV energy without entropy= -645.8164048765 energy(sigma->0) = -645.81640488 d Force = 0.1331729E+00[ 0.149E-01, 0.251E+00] d Energy = 0.1299364E+00 0.324E-02 d Force =-0.3627440E+02[-0.353E+02,-0.372E+02] d Ewald =-0.3629317E+02 0.188E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.9849026E-01 (-0.9397222E+00) number of electron 479.9999986 magnetization augmentation part 17.6234909 magnetization free energy = -0.638782012302E+03 energy without entropy= -0.638782012302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2602374E-01 (-0.3045834E-01) number of electron 479.9999986 magnetization augmentation part 17.6238041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7011 0.7011 free energy = -0.638808036043E+03 energy without entropy= -0.638808036043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1350264E-02 (-0.6497028E-03) number of electron 479.9999986 magnetization augmentation part 17.6233772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 1.2655 1.2655 free energy = -0.638806685779E+03 energy without entropy= -0.638806685779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1142834E-02 (-0.4613768E-03) number of electron 479.9999986 magnetization augmentation part 17.6209115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2039 1.6846 1.2486 0.6786 free energy = -0.638805542945E+03 energy without entropy= -0.638805542945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1089886E-03 (-0.1172212E-03) number of electron 479.9999986 magnetization augmentation part 17.6214897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2662 2.2729 1.0169 1.0169 0.7580 free energy = -0.638805651933E+03 energy without entropy= -0.638805651933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.5095653E-04 (-0.1246957E-04) number of electron 479.9999986 magnetization augmentation part 17.6214897 magnetization free energy = -0.638805702890E+03 energy without entropy= -0.638805702890E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.5767 2 -40.5767 3 -39.2577 4 -39.2577 5 -38.1925 6 -38.1925 7 -41.6839 8 -41.6839 9 -43.0102 10 -43.0102 11 -41.8255 12 -41.8255 13 -96.8992 14 -96.8992 15 -97.3516 16 -97.3516 17 -95.5321 18 -95.5321 19 -97.3280 20 -97.3280 21 -95.6155 22 -95.6155 23 -97.3924 24 -97.3924 25 -95.6559 26 -95.6559 27 -96.8942 28 -96.8942 29 -96.9794 30 -96.9794 31 -78.0278 32 -78.0278 33 -78.0374 34 -78.0374 35 -78.1402 36 -78.1402 37 -77.7412 38 -77.7412 39 -78.3279 40 -78.3279 41 -77.4647 42 -77.4647 43 -80.3715 44 -80.3715 45 -79.0385 46 -79.0385 47 -79.1455 48 -79.1455 49 -77.6745 50 -77.6745 51 -79.5088 52 -79.5088 53 -78.0447 54 -78.0447 55 -78.7232 56 -78.7232 57 -78.1575 58 -78.1575 59 -79.0668 60 -79.0668 61 -77.6396 62 -77.6396 63 -78.8884 64 -78.8884 65 -77.8597 66 -77.8597 67 -41.5747 68 -41.5747 69 -41.5366 70 -41.5366 71 -41.6274 72 -41.6274 73 -41.5939 74 -41.5939 75 -41.8781 76 -41.8781 77 -40.8415 78 -40.8415 79 -41.5779 80 -41.5779 81 -41.5075 82 -41.5075 83 -40.6945 84 -40.6945 85 -41.9737 86 -41.9737 87 -40.8323 88 -40.8323 89 -41.9597 90 -41.9597 91 -42.9835 92 -42.9835 93 -44.4254 94 -44.4254 95 -44.4443 96 -44.4443 97 -42.9851 98 -42.9851 99 -42.5182 100 -42.5182 101 -40.9760 102 -40.9760 103 -41.0369 104 -41.0369 105 -42.5910 106 -42.5910 107 -42.1845 108 -42.1845 109 -43.7435 110 -43.7435 111 -41.0453 112 -41.0453 113 -42.6083 114 -42.6083 115 -41.6961 116 -41.6961 117 -42.0581 118 -42.0581 119 -41.7200 120 -41.7200 121 -42.0220 122 -42.0220 123 -40.9450 124 -40.9450 125 -42.5452 126 -42.5452 127 -42.5232 128 -42.5232 129 -40.9906 130 -40.9906 131 -42.1003 132 -42.1003 133 -41.5974 134 -41.5974 135 -42.5134 136 -42.5134 137 -41.0431 138 -41.0431 E-fermi : -2.8002 XC(G=0): -3.7026 alpha+bet : -2.6498 Fermi energy: -2.8002220001 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.2890 2.00000 2 -33.2890 2.00000 3 -31.9625 2.00000 4 -31.9625 2.00000 5 -30.9036 2.00000 6 -30.9036 2.00000 7 -25.1061 2.00000 8 -25.1061 2.00000 9 -24.1712 2.00000 10 -24.1711 2.00000 11 -23.7526 2.00000 12 -23.7518 2.00000 13 -23.7282 2.00000 14 -23.7282 2.00000 15 -23.6800 2.00000 16 -23.6789 2.00000 17 -23.4879 2.00000 18 -23.4879 2.00000 19 -23.2935 2.00000 20 -23.2934 2.00000 21 -23.0232 2.00000 22 -23.0225 2.00000 23 -22.8101 2.00000 24 -22.8075 2.00000 25 -22.7856 2.00000 26 -22.7832 2.00000 27 -22.6845 2.00000 28 -22.6823 2.00000 29 -22.6629 2.00000 30 -22.6629 2.00000 31 -22.6339 2.00000 32 -22.6324 2.00000 33 -22.4723 2.00000 34 -22.4722 2.00000 35 -22.3461 2.00000 36 -22.3460 2.00000 37 -22.2383 2.00000 38 -22.2365 2.00000 39 -22.1972 2.00000 40 -22.1955 2.00000 41 -22.0450 2.00000 42 -22.0447 2.00000 43 -17.1377 2.00000 44 -17.1354 2.00000 45 -17.0978 2.00000 46 -17.0975 2.00000 47 -17.0448 2.00000 48 -17.0426 2.00000 49 -16.6443 2.00000 50 -16.6369 2.00000 51 -16.6148 2.00000 52 -16.6078 2.00000 53 -16.5529 2.00000 54 -16.5513 2.00000 55 -16.5436 2.00000 56 -16.5288 2.00000 57 -16.5177 2.00000 58 -16.5070 2.00000 59 -16.5026 2.00000 60 -16.4743 2.00000 61 -15.4343 2.00000 62 -15.4334 2.00000 63 -15.4071 2.00000 64 -15.4070 2.00000 65 -15.4020 2.00000 66 -15.4007 2.00000 67 -15.2383 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117 -9.0839 2.00000 118 -9.0819 2.00000 119 -8.9081 2.00000 120 -8.9030 2.00000 121 -8.8999 2.00000 122 -8.8901 2.00000 123 -8.8838 2.00000 124 -8.8458 2.00000 125 -8.8240 2.00000 126 -8.6908 2.00000 127 -8.4091 2.00000 128 -8.2956 2.00000 129 -8.2743 2.00000 130 -8.2552 2.00000 131 -8.0073 2.00000 132 -8.0051 2.00000 133 -7.9039 2.00000 134 -7.7580 2.00000 135 -7.7415 2.00000 136 -7.6893 2.00000 137 -7.6841 2.00000 138 -7.6415 2.00000 139 -7.6114 2.00000 140 -7.5823 2.00000 141 -7.4372 2.00000 142 -7.3531 2.00000 143 -7.3255 2.00000 144 -7.3157 2.00000 145 -7.2703 2.00000 146 -7.1482 2.00000 147 -7.0945 2.00000 148 -7.0666 2.00000 149 -7.0582 2.00000 150 -7.0179 2.00000 151 -7.0080 2.00000 152 -6.9394 2.00000 153 -6.4276 2.00000 154 -6.3696 2.00000 155 -6.1992 2.00000 156 -6.1981 2.00000 157 -6.0784 2.00000 158 -6.0737 2.00000 159 -5.9289 2.00000 160 -5.8918 2.00000 161 -5.7165 2.00000 162 -5.7104 2.00000 163 -5.7024 2.00000 164 -5.6614 2.00000 165 -5.4905 2.00000 166 -5.4457 2.00000 167 -5.3409 2.00000 168 -5.3378 2.00000 169 -5.3101 2.00000 170 -5.3089 2.00000 171 -5.2637 2.00000 172 -5.2445 2.00000 173 -5.2152 2.00000 174 -5.2103 2.00000 175 -5.1736 2.00000 176 -5.1707 2.00000 177 -5.1533 2.00000 178 -5.1455 2.00000 179 -5.1355 2.00000 180 -5.1288 2.00000 181 -5.1027 2.00000 182 -5.0834 2.00000 183 -5.0693 2.00000 184 -5.0330 2.00000 185 -5.0002 2.00000 186 -4.9942 2.00000 187 -4.9790 2.00000 188 -4.9699 2.00000 189 -4.9384 2.00000 190 -4.9302 2.00000 191 -4.9164 2.00000 192 -4.9084 2.00000 193 -4.8970 2.00000 194 -4.8846 2.00000 195 -4.8622 2.00000 196 -4.8409 2.00000 197 -4.8376 2.00000 198 -4.8004 2.00000 199 -4.7626 2.00000 200 -4.7399 2.00000 201 -4.7155 2.00000 202 -4.7040 2.00000 203 -4.6951 2.00000 204 -4.6515 2.00000 205 -4.6439 2.00000 206 -4.6143 2.00000 207 -4.5989 2.00000 208 -4.5939 2.00000 209 -4.5679 2.00000 210 -4.5566 2.00000 211 -4.5520 2.00000 212 -4.5176 2.00000 213 -4.5093 2.00000 214 -4.5054 2.00000 215 -4.4941 2.00000 216 -4.4574 2.00000 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-.169E-04 -.698E-03 0.415E-02 ----------------------------------------------------------------------------------------------- 0.296E+02 -.161E-10 -.520E+01 -.102E-12 -.711E-13 0.205E-11 -.295E+02 0.000E+00 0.344E+01 0.106E-02 0.960E-12 0.180E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01976 2.33872 3.21277 -0.055703 -0.029298 0.315301 12.07926 7.21228 3.21277 -0.055703 0.029298 0.315301 1.40333 7.15129 6.56044 -0.036942 0.031141 -0.142025 9.46283 2.39971 6.56044 -0.036942 -0.031141 -0.142025 1.40445 7.18097 10.81759 -0.006899 0.014458 0.047125 9.46395 2.37003 10.81759 -0.006899 -0.014458 0.047125 4.13035 2.39222 8.69592 0.009259 0.037683 -0.372570 12.18985 7.15878 8.69592 0.009259 -0.037683 -0.372570 6.75237 7.13917 5.15272 -0.015630 0.085374 -0.644127 14.81187 2.41183 5.15272 -0.015630 -0.085374 -0.644127 6.76610 7.18333 12.13849 0.005130 -0.044636 0.243652 14.82560 2.36767 12.13849 0.005130 0.044636 0.243652 11.96191 2.39445 8.49438 0.014488 -0.027626 -0.018131 3.90241 7.15655 8.49438 0.014488 0.027626 -0.018131 2.70695 9.45885 4.51527 0.027958 -0.086937 -0.026721 10.76645 0.09215 4.51527 0.027958 0.086937 -0.026721 2.67733 4.92371 12.47645 0.000287 -0.006996 -0.066074 10.73683 4.62729 12.47645 0.000287 0.006996 -0.066074 2.73576 4.63627 4.66960 -0.003709 0.098840 0.010343 10.79526 4.91473 4.66960 -0.003709 -0.098840 0.010343 2.71663 0.07683 12.29520 -0.004739 0.016949 -0.107559 10.77613 9.47417 12.29520 -0.004739 -0.016949 -0.107559 6.64270 2.35319 4.67924 0.087074 0.084681 -0.061216 14.70220 7.19781 4.67924 0.087074 -0.084681 -0.061216 6.70351 2.41780 12.30111 -0.011321 -0.000917 -0.141443 14.76301 7.13320 12.30111 -0.011321 0.000917 -0.141443 0.26489 9.38709 8.50700 0.009483 0.018297 0.038422 8.32439 0.16391 8.50700 0.009483 -0.018297 0.038422 0.26068 4.94085 8.48170 -0.004433 -0.062555 0.066754 8.32018 4.61015 8.48170 -0.004433 0.062555 0.066754 2.08736 2.38407 8.51622 0.027877 -0.021827 -0.022865 10.14686 7.16693 8.51622 0.027877 0.021827 -0.022865 6.19528 2.38335 8.50346 0.021440 -0.029518 0.000180 14.25478 7.16765 8.50346 0.021440 0.029518 0.000180 4.13390 4.19699 7.60040 0.004210 0.005281 0.137788 12.19340 5.35401 7.60040 0.004210 -0.005281 0.137788 4.08969 0.57365 9.58023 0.034866 0.288638 0.101284 12.14919 8.97735 9.58023 0.034866 -0.288638 0.101284 4.31762 1.46085 6.76396 -0.056906 0.022461 0.003539 12.37712 8.09015 6.76396 -0.056906 -0.022461 0.003539 4.36454 3.40040 10.41396 -0.032746 -0.056283 -0.265518 12.42404 6.15060 10.41396 -0.032746 0.056283 -0.265518 7.19876 6.23046 3.14806 -0.204917 0.244593 0.305634 15.25826 3.32054 3.14806 -0.204917 -0.244593 0.305634 7.19990 8.09194 14.03561 -0.186593 -0.231636 -0.235661 15.25940 1.45906 14.03561 -0.186593 0.231636 -0.235661 4.76038 7.00858 4.44340 0.279727 0.013733 0.124098 12.81988 2.54242 4.44340 0.279727 -0.013733 0.124098 4.75754 7.31281 12.68068 0.373394 -0.030880 0.028222 12.81704 2.23819 12.68068 0.373394 0.030880 0.028222 6.89793 8.95373 3.99780 -0.060458 -0.235334 0.037152 14.95743 0.59727 3.99780 -0.060458 0.235334 0.037152 6.89701 5.36139 13.17792 -0.028899 0.042793 -0.018297 14.95651 4.18961 13.17792 -0.028899 -0.042793 -0.018297 6.31619 8.12734 6.79650 0.009400 -0.086521 -0.335837 14.37569 1.42366 6.79650 0.009400 0.086521 -0.335837 6.33700 6.23839 10.40270 -0.049714 0.056724 -0.045277 14.39650 3.31261 10.40270 -0.049714 -0.056724 -0.045277 8.78893 7.27906 5.30040 -0.100050 -0.059873 -0.010705 0.72943 2.27194 5.30040 -0.100050 0.059873 -0.010705 8.80285 7.03884 11.78463 -0.187385 0.061022 -0.026204 0.74335 2.51216 11.78463 -0.187385 -0.061022 -0.026204 6.74833 5.29918 5.93733 -0.017078 0.243015 0.055992 14.80783 4.25182 5.93733 -0.017078 -0.243015 0.055992 6.70626 9.02537 11.24583 -0.048875 0.036267 0.163792 14.76576 0.52563 11.24583 -0.048875 -0.036267 0.163792 9.57241 6.36932 8.55083 -0.005597 -0.016911 0.022321 1.51291 3.18168 8.55083 -0.005597 0.016911 0.022321 9.58011 7.95274 8.69150 0.034982 -0.019019 0.001437 1.52061 1.59826 8.69150 0.034982 0.019019 0.001437 6.77294 3.17442 8.60778 -0.033959 0.011549 0.014164 14.83244 6.37658 8.60778 -0.033959 -0.011549 0.014164 6.77729 1.59759 8.63378 -0.043813 0.010105 -0.011860 14.83679 7.95341 8.63378 -0.043813 -0.010105 -0.011860 11.78590 5.27546 6.71288 -0.010744 0.060279 -0.025844 3.72640 4.27554 6.71288 -0.010744 -0.060279 -0.025844 11.78872 9.04927 10.50713 -0.055796 0.137678 0.071014 3.72922 0.50173 10.50713 -0.055796 -0.137678 0.071014 4.07151 5.09353 8.01351 0.011743 -0.071980 -0.043917 12.13101 4.45747 8.01351 0.011743 0.071980 -0.043917 4.07550 9.22786 9.19467 -0.037025 -0.187268 -0.048832 12.13500 0.32314 9.19467 -0.037025 0.187268 -0.048832 11.79493 5.69374 11.02801 -0.087525 -0.130997 0.202773 3.73543 3.85726 11.02801 -0.087525 0.130997 0.202773 11.81454 8.66088 6.19475 0.019191 0.004713 0.027194 3.75504 0.89012 6.19475 0.019191 -0.004713 0.027194 5.12530 3.10045 10.96589 0.166166 -0.048098 0.272527 13.18480 6.45055 10.96589 0.166166 0.048098 0.272527 5.14833 1.63714 6.26986 -0.034099 -0.003412 0.083838 13.20783 7.91386 6.26986 -0.034099 0.003412 0.083838 16.08687 1.60986 14.51046 0.212812 -0.147511 0.049504 8.02737 7.94114 14.51046 0.212812 0.147511 0.049504 16.07548 3.16166 2.66221 0.279133 0.096565 -0.023052 8.01598 6.38934 2.66221 0.279133 -0.096565 -0.023052 6.61592 5.67908 2.61278 -0.101288 -0.135156 -0.121110 14.67542 3.87192 2.61278 -0.101288 0.135156 -0.121110 6.61607 8.66435 14.55212 0.001767 0.119513 0.058950 14.67557 0.88665 14.55212 0.001767 -0.119513 0.058950 12.23148 3.31387 4.62987 -0.080010 0.172633 -0.033849 4.17198 6.23713 4.62987 -0.080010 -0.172633 -0.033849 12.22434 1.45336 12.57344 -0.141205 -0.167909 -0.040120 4.16484 8.09764 12.57344 -0.141205 0.167909 -0.040120 4.17161 6.51803 12.69085 -0.139006 -0.162496 -0.019767 12.23111 3.03297 12.69085 -0.139006 0.162496 -0.019767 4.17813 7.80178 4.50633 -0.071824 0.169873 -0.045446 12.23763 1.74922 4.50633 -0.071824 -0.169873 -0.045446 6.51635 5.28628 14.06603 -0.055773 0.044855 -0.020374 14.57585 4.26472 14.06603 -0.055773 -0.044855 -0.020374 6.53485 9.03073 3.10173 0.026678 -0.103072 0.107628 14.59435 0.52027 3.10173 0.026678 0.103072 0.107628 6.86316 4.43640 12.80623 0.000170 -0.096290 -0.053679 14.92266 5.11460 12.80623 0.000170 0.096290 -0.053679 6.86866 0.32032 4.37840 -0.006986 0.165443 -0.009400 14.92816 9.23068 4.37840 -0.006986 -0.165443 -0.009400 5.53688 6.46828 9.87831 0.059598 -0.105559 -0.048442 13.59638 3.08272 9.87831 0.059598 0.105559 -0.048442 5.53464 7.84187 7.32875 -0.117258 0.067802 0.337078 13.59414 1.70913 7.32875 -0.117258 -0.067802 0.337078 6.97331 5.75575 9.83078 -0.053124 -0.025050 -0.076007 15.03281 3.79525 9.83078 -0.053124 0.025050 -0.076007 6.98358 8.57852 7.36849 0.024592 0.163602 0.299246 15.04308 0.97248 7.36849 0.024592 -0.163602 0.299246 9.35243 6.25271 12.02399 0.102032 -0.126841 0.074390 1.29293 3.29829 12.02399 0.102032 0.126841 0.074390 9.34780 8.08293 5.20813 0.077118 0.070627 -0.038183 1.28830 1.46807 5.20813 0.077118 -0.070627 -0.038183 9.38788 6.50088 5.37028 0.044046 -0.004459 0.007078 1.32838 3.05012 5.37028 0.044046 0.004459 0.007078 9.39628 7.82435 11.87022 0.110574 0.103317 0.039016 1.33678 1.72665 11.87022 0.110574 -0.103317 0.039016 7.15163 5.17634 6.83718 0.053080 -0.173628 0.053897 15.21113 4.37466 6.83718 0.053080 0.173628 0.053897 7.15312 9.14409 10.38363 0.063648 0.067179 -0.091445 15.21262 0.40691 10.38363 0.063648 -0.067179 -0.091445 6.63672 4.40811 5.54949 -0.015549 -0.239010 -0.072538 14.69622 5.14289 5.54949 -0.015549 0.239010 -0.072538 6.64132 0.37998 11.65473 0.011654 -0.028355 -0.037239 14.70082 9.17102 11.65473 0.011654 0.028355 -0.037239 ----------------------------------------------------------------------------------- total drift: 0.019835 -0.000000 0.042991 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -645.9252227481 eV energy without entropy= -645.9252227481 energy(sigma->0) = -645.92522275 d Force = 0.1088358E+00[ 0.845E-01, 0.133E+00] d Energy = 0.1088179E+00 0.180E-04 d Force =-0.1777205E+02[-0.177E+02,-0.178E+02] d Ewald =-0.1777230E+02 0.245E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.108818 1 .order -0.108836 -0.133130 -0.084541 (g-gl).g = 0.642E+00 g.g = 0.738E+00 gl.gl = 0.466E+00 g(Force) = 0.738E+00 g(Stress)= 0.000E+00 ortho = 0.185E-01 gamma = 1.37800 trial = 0.17434 opt step = 0.47767 (harmonic = 0.47767) maximal distance =0.05749159 next E = -645.998789 (d E = -0.18238) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2733985E-01 (-0.2856147E+01) number of electron 479.9999992 magnetization augmentation part 17.5656762 magnetization free energy = -0.638832991786E+03 energy without entropy= -0.638832991786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7932762E-01 (-0.9345789E-01) number of electron 479.9999992 magnetization augmentation part 17.5650035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7104 0.7104 free energy = -0.638912319404E+03 energy without entropy= -0.638912319404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4208361E-02 (-0.2009949E-02) number of electron 479.9999992 magnetization augmentation part 17.5629902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2681 1.2681 1.2681 free energy = -0.638908111043E+03 energy without entropy= -0.638908111043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3756787E-02 (-0.1374743E-02) number of electron 479.9999992 magnetization augmentation part 17.5580756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2058 1.6754 1.2500 0.6920 free energy = -0.638904354256E+03 energy without entropy= -0.638904354256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1312189E-03 (-0.3335526E-03) number of electron 479.9999992 magnetization augmentation part 17.5589598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2651 2.2814 1.0078 1.0078 0.7633 free energy = -0.638904485475E+03 energy without entropy= -0.638904485475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.4603490E-04 (-0.3553253E-04) number of electron 479.9999992 magnetization augmentation part 17.5589598 magnetization free energy = -0.638904439440E+03 energy without entropy= -0.638904439440E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.4515 2 -40.4515 3 -39.2621 4 -39.2621 5 -38.2341 6 -38.2341 7 -41.6955 8 -41.6955 9 -42.9553 10 -42.9553 11 -41.8589 12 -41.8589 13 -96.9224 14 -96.9224 15 -97.3282 16 -97.3282 17 -95.6200 18 -95.6200 19 -97.3048 20 -97.3048 21 -95.6989 22 -95.6989 23 -97.3829 24 -97.3829 25 -95.7324 26 -95.7324 27 -96.9202 28 -96.9202 29 -96.9931 30 -96.9931 31 -78.0450 32 -78.0450 33 -78.0579 34 -78.0579 35 -78.1660 36 -78.1660 37 -77.7294 38 -77.7294 39 -78.3703 40 -78.3703 41 -77.4255 42 -77.4255 43 -80.3353 44 -80.3353 45 -79.0978 46 -79.0978 47 -79.0948 48 -79.0948 49 -77.7077 50 -77.7077 51 -79.4686 52 -79.4686 53 -78.0828 54 -78.0828 55 -78.5932 56 -78.5932 57 -78.1725 58 -78.1725 59 -79.0312 60 -79.0312 61 -77.6727 62 -77.6727 63 -78.8066 64 -78.8066 65 -77.8871 66 -77.8871 67 -41.5710 68 -41.5710 69 -41.5587 70 -41.5587 71 -41.6462 72 -41.6462 73 -41.6182 74 -41.6182 75 -41.8537 76 -41.8537 77 -40.8349 78 -40.8349 79 -41.6455 80 -41.6455 81 -41.3694 82 -41.3694 83 -40.5814 84 -40.5814 85 -42.0298 86 -42.0298 87 -40.7088 88 -40.7088 89 -42.0134 90 -42.0134 91 -42.9607 92 -42.9607 93 -44.2811 94 -44.2811 95 -44.4094 96 -44.4094 97 -43.0625 98 -43.0625 99 -42.4213 100 -42.4213 101 -40.9393 102 -40.9393 103 -41.0043 104 -41.0043 105 -42.4903 106 -42.4903 107 -42.1705 108 -42.1705 109 -43.6692 110 -43.6692 111 -41.0722 112 -41.0722 113 -42.5336 114 -42.5336 115 -41.7432 116 -41.7432 117 -41.8543 118 -41.8543 119 -41.7257 120 -41.7257 121 -41.8001 122 -41.8001 123 -40.9128 124 -40.9128 125 -42.4594 126 -42.4594 127 -42.4870 128 -42.4870 129 -40.9914 130 -40.9914 131 -42.0057 132 -42.0057 133 -41.5383 134 -41.5383 135 -42.3203 136 -42.3203 137 -41.1076 138 -41.1076 E-fermi : -2.9294 XC(G=0): -3.6968 alpha+bet : -2.6498 Fermi energy: -2.9294159315 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.1687 2.00000 2 -33.1687 2.00000 3 -31.9666 2.00000 4 -31.9666 2.00000 5 -30.9461 2.00000 6 -30.9461 2.00000 7 -25.0458 2.00000 8 -25.0458 2.00000 9 -24.1174 2.00000 10 -24.1173 2.00000 11 -23.7772 2.00000 12 -23.7772 2.00000 13 -23.6662 2.00000 14 -23.6653 2.00000 15 -23.6150 2.00000 16 -23.6139 2.00000 17 -23.3537 2.00000 18 -23.3536 2.00000 19 -23.0976 2.00000 20 -23.0975 2.00000 21 -23.0662 2.00000 22 -23.0658 2.00000 23 -22.8311 2.00000 24 -22.8275 2.00000 25 -22.8128 2.00000 26 -22.8095 2.00000 27 -22.7064 2.00000 28 -22.7043 2.00000 29 -22.6788 2.00000 30 -22.6788 2.00000 31 -22.6475 2.00000 32 -22.6460 2.00000 33 -22.4743 2.00000 34 -22.4743 2.00000 35 -22.2896 2.00000 36 -22.2890 2.00000 37 -22.2222 2.00000 38 -22.2203 2.00000 39 -22.1884 2.00000 40 -22.1862 2.00000 41 -21.9373 2.00000 42 -21.9371 2.00000 43 -17.1108 2.00000 44 -17.1082 2.00000 45 -17.0597 2.00000 46 -17.0594 2.00000 47 -16.9937 2.00000 48 -16.9910 2.00000 49 -16.6289 2.00000 50 -16.6280 2.00000 51 -16.5663 2.00000 52 -16.5574 2.00000 53 -16.5544 2.00000 54 -16.5378 2.00000 55 -16.5296 2.00000 56 -16.4988 2.00000 57 -16.4509 2.00000 58 -16.4477 2.00000 59 -16.4227 2.00000 60 -16.4226 2.00000 61 -15.4380 2.00000 62 -15.4371 2.00000 63 -15.4111 2.00000 64 -15.4109 2.00000 65 -15.4066 2.00000 66 -15.4054 2.00000 67 -15.3217 2.00000 68 -15.3179 2.00000 69 -15.2885 2.00000 70 -15.2833 2.00000 71 -15.2086 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----------------------------------------------------------------------------------------------- 0.279E+02 -.198E-11 -.140E+02 0.664E-12 -.171E-12 -.152E-11 -.279E+02 0.000E+00 0.115E+02 -.815E-02 -.859E-12 0.258E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01754 2.33718 3.24928 -0.064906 -0.036341 0.241149 12.07704 7.21382 3.24928 -0.064906 0.036341 0.241149 1.40192 7.15190 6.56484 -0.037800 0.032642 -0.169630 9.46142 2.39910 6.56484 -0.037800 -0.032642 -0.169630 1.40391 7.18225 10.83444 -0.012123 0.018726 -0.007147 9.46341 2.36875 10.83444 -0.012123 -0.018726 -0.007147 4.13022 2.39338 8.69081 0.019864 0.046990 -0.275160 12.18972 7.15762 8.69081 0.019864 -0.046990 -0.275160 6.75027 7.14170 5.14236 -0.029438 0.075346 -0.465644 14.80977 2.40930 5.14236 -0.029438 -0.075346 -0.465644 6.76467 7.18116 12.14211 0.015771 -0.044004 0.165421 14.82417 2.36984 12.14211 0.015771 0.044004 0.165421 11.96608 2.39406 8.48247 -0.010820 -0.049612 0.018022 3.90658 7.15694 8.48247 -0.010820 0.049612 0.018022 2.71191 9.46108 4.49858 0.011281 -0.119976 0.029865 10.77141 0.08992 4.49858 0.011281 0.119976 0.029865 2.67858 4.92595 12.46781 -0.002766 -0.017302 -0.041495 10.73808 4.62505 12.46781 -0.002766 0.017302 -0.041495 2.73937 4.63450 4.65440 -0.015552 0.138594 0.068549 10.79887 4.91650 4.65440 -0.015552 -0.138594 0.068549 2.71791 0.07344 12.28176 -0.012026 0.018514 -0.059087 10.77741 9.47756 12.28176 -0.012026 -0.018514 -0.059087 6.63949 2.35033 4.66216 0.124102 0.103245 -0.019504 14.69899 7.20067 4.66216 0.124102 -0.103245 -0.019504 6.70522 2.42277 12.28967 -0.021318 -0.002744 -0.121099 14.76472 7.12823 12.28967 -0.021318 0.002744 -0.121099 0.26279 9.39036 8.49619 0.017799 0.010579 0.089604 8.32229 0.16064 8.49619 0.017799 -0.010579 0.089604 0.25803 4.93690 8.47132 0.013965 -0.050708 0.117927 8.31753 4.61410 8.47132 0.013965 0.050708 0.117927 2.08750 2.38318 8.50683 -0.020005 0.046677 0.013429 10.14700 7.16782 8.50683 -0.020005 -0.046677 0.013429 6.19636 2.38250 8.49278 0.029024 -0.033799 -0.002289 14.25586 7.16850 8.49278 0.029024 0.033799 -0.002289 4.13798 4.19646 7.60395 -0.087933 -0.090422 -0.138048 12.19748 5.35454 7.60395 -0.087933 0.090422 -0.138048 4.08831 0.57883 9.58598 0.035180 -0.196368 -0.130366 12.14781 8.97217 9.58598 0.035180 0.196368 -0.130366 4.31411 1.46506 6.76542 -0.069625 0.033093 0.014509 12.37361 8.08594 6.76542 -0.069625 -0.033093 0.014509 4.36920 3.40931 10.41378 0.003718 -0.043893 0.115466 12.42870 6.14169 10.41378 0.003718 0.043893 0.115466 7.19032 6.23916 3.15028 0.170457 0.286971 0.017898 15.24982 3.31184 3.15028 0.170457 -0.286971 0.017898 7.19253 8.08255 14.03473 0.180960 -0.304775 -0.020253 15.25203 1.46845 14.03473 0.180960 0.304775 -0.020253 4.76439 7.00762 4.43616 -0.014989 0.023371 0.196543 12.82389 2.54338 4.43616 -0.014989 -0.023371 0.196543 4.76334 7.31300 12.68574 -0.071303 -0.035752 -0.023215 12.82284 2.23800 12.68574 -0.071303 0.035752 -0.023215 6.89771 8.94879 4.00368 -0.130930 0.002137 -0.094605 14.95721 0.60221 4.00368 -0.130930 -0.002137 -0.094605 6.89714 5.35933 13.17412 -0.119071 -0.023852 0.201055 14.95664 4.19167 13.17412 -0.119071 0.023852 0.201055 6.31264 8.13343 6.79984 0.033681 -0.034876 0.002704 14.37214 1.41757 6.79984 0.033681 0.034876 0.002704 6.33645 6.23912 10.39894 0.074438 0.039142 0.029803 14.39595 3.31188 10.39894 0.074438 -0.039142 0.029803 8.78767 7.27659 5.28733 0.100945 0.090714 0.010114 0.72817 2.27441 5.28733 0.100945 -0.090714 0.010114 8.80173 7.03980 11.78643 0.080362 -0.029317 0.066424 0.74223 2.51120 11.78643 0.080362 0.029317 0.066424 6.75134 5.30004 5.94066 -0.070107 -0.231519 -0.125602 14.81084 4.25096 5.94066 -0.070107 0.231519 -0.125602 6.70252 9.02900 11.25072 0.138847 -0.025336 -0.177600 14.76202 0.52200 11.25072 0.138847 0.025336 -0.177600 9.57224 6.36916 8.55546 0.034826 0.027447 0.005332 1.51274 3.18184 8.55546 0.034826 -0.027447 0.005332 9.58178 7.95138 8.69497 0.035722 -0.002768 -0.007499 1.52228 1.59962 8.69497 0.035722 0.002768 -0.007499 6.77119 3.17354 8.61208 -0.039599 0.014889 0.002532 14.83069 6.37746 8.61208 -0.039599 -0.014889 0.002532 6.77627 1.59798 8.63696 -0.043568 -0.002102 -0.023033 14.83577 7.95302 8.63696 -0.043568 0.002102 -0.023033 11.78484 5.27620 6.71434 0.071421 0.087169 0.123405 3.72534 4.27480 6.71434 0.071421 -0.087169 0.123405 11.78699 9.05270 10.51263 -0.051642 0.108743 0.051167 3.72749 0.49830 10.51263 -0.051642 -0.108743 0.051167 4.07019 5.09013 8.01290 0.019614 0.069929 0.042865 12.12969 4.46087 8.01290 0.019614 -0.069929 0.042865 4.07400 9.22285 9.19425 -0.024468 0.279292 0.140262 12.13350 0.32815 9.19425 -0.024468 -0.279292 0.140262 11.78886 5.69167 11.03672 0.144981 0.013565 -0.022078 3.72936 3.85933 11.03672 0.144981 -0.013565 -0.022078 11.81831 8.66093 6.19661 -0.052234 0.058678 -0.001152 3.75881 0.89007 6.19661 -0.052234 -0.058678 -0.001152 5.12812 3.09405 10.97659 -0.110632 0.074241 0.050469 13.18762 6.45695 10.97659 -0.110632 -0.074241 0.050469 5.14517 1.63579 6.27353 0.049812 0.017314 0.066591 13.20467 7.91521 6.27353 0.049812 -0.017314 0.066591 16.09088 1.59918 14.50810 -0.018690 -0.157274 -0.141229 8.03138 7.95182 14.50810 -0.018690 0.157274 -0.141229 16.07955 3.17044 2.66476 -0.016808 0.127603 0.219020 8.02005 6.38056 2.66476 -0.016808 -0.127603 0.219020 6.61927 5.67951 2.61210 -0.176874 -0.174002 -0.108891 14.67877 3.87149 2.61210 -0.176874 0.174002 -0.108891 6.62174 8.66578 14.55020 -0.108638 0.189538 0.075847 14.68124 0.88522 14.55020 -0.108638 -0.189538 0.075847 12.23081 3.31473 4.63317 0.050669 0.051139 -0.089616 4.17131 6.23627 4.63317 0.050669 -0.051139 -0.089616 12.22130 1.45175 12.57121 0.057152 0.023144 -0.009558 4.16180 8.09925 12.57121 0.057152 -0.023144 -0.009558 4.16845 6.51621 12.68767 0.053509 0.029472 -0.015494 12.22795 3.03479 12.68767 0.053509 -0.029472 -0.015494 4.17766 7.80285 4.51006 0.064346 0.028110 -0.080027 12.23716 1.74815 4.51006 0.064346 -0.028110 -0.080027 6.51170 5.28609 14.06515 0.031619 0.072616 -0.211069 14.57120 4.26491 14.06515 0.031619 -0.072616 -0.211069 6.53469 9.03002 3.10545 0.069732 -0.166101 0.182792 14.59419 0.52098 3.10545 0.069732 0.166101 0.182792 6.86264 4.43105 12.80732 0.003963 -0.049940 -0.061346 14.92214 5.11995 12.80732 0.003963 0.049940 -0.061346 6.86776 0.32356 4.37310 0.016237 0.037820 0.012861 14.92726 9.22744 4.37310 0.016237 -0.037820 0.012861 5.53601 6.46398 9.87762 -0.013838 -0.085910 -0.109886 13.59551 3.08702 9.87762 -0.013838 0.085910 -0.109886 5.52636 7.84228 7.33970 0.184263 0.161092 0.128089 13.58586 1.70872 7.33970 0.184263 -0.161092 0.128089 6.97294 5.75349 9.82841 -0.083629 -0.004229 -0.063297 15.03244 3.79751 9.82841 -0.083629 0.004229 -0.063297 6.98929 8.58673 7.37892 -0.269131 -0.039191 0.039544 15.04879 0.96427 7.37892 -0.269131 0.039191 0.039544 9.35656 6.24931 12.02754 -0.056901 0.082691 0.003955 1.29706 3.30169 12.02754 -0.056901 -0.082691 0.003955 9.35105 8.08534 5.21167 -0.062846 -0.106059 -0.036790 1.29155 1.46566 5.21167 -0.062846 0.106059 -0.036790 9.38920 6.50119 5.37551 -0.003982 0.025013 -0.004855 1.32970 3.04981 5.37551 -0.003982 -0.025013 -0.004855 9.39962 7.82670 11.87306 0.007179 -0.017426 0.017472 1.34012 1.72430 11.87306 0.007179 0.017426 0.017472 7.15440 5.17209 6.84247 0.021444 -0.148306 -0.031789 15.21390 4.37891 6.84247 0.021444 0.148306 -0.031789 7.15636 9.14546 10.38314 -0.094461 0.026939 0.198788 15.21586 0.40554 10.38314 -0.094461 -0.026939 0.198788 6.63520 4.39894 5.54722 0.051429 0.233516 0.134131 14.69470 5.15206 5.54722 0.051429 -0.233516 0.134131 6.64171 0.38305 11.65582 0.000343 0.039210 -0.005250 14.70121 9.16795 11.65582 0.000343 -0.039210 -0.005250 ----------------------------------------------------------------------------------- total drift: -0.008237 -0.000000 0.025029 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.0001940282 eV energy without entropy= -646.0001940282 energy(sigma->0) = -646.00019403 d Force = 0.7626689E-01[ 0.544E-02, 0.147E+00] d Energy = 0.7497128E-01 0.130E-02 d Force =-0.3058768E+02[-0.304E+02,-0.308E+02] d Ewald =-0.3058897E+02 0.128E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.3695838E-01 (-0.2898233E+00) number of electron 479.9999972 magnetization augmentation part 17.5570906 magnetization free energy = -0.638941443860E+03 energy without entropy= -0.638941443860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8085014E-02 (-0.9489770E-02) number of electron 479.9999972 magnetization augmentation part 17.5572039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7231 0.7231 free energy = -0.638949528873E+03 energy without entropy= -0.638949528873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3642444E-03 (-0.2057928E-03) number of electron 479.9999972 magnetization augmentation part 17.5565310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 1.2887 1.2887 free energy = -0.638949164629E+03 energy without entropy= -0.638949164629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2284305E-03 (-0.1397511E-03) number of electron 479.9999972 magnetization augmentation part 17.5560239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2376 1.8802 1.1527 0.6800 free energy = -0.638948936199E+03 energy without entropy= -0.638948936199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.8632427E-04 (-0.3888015E-04) number of electron 479.9999972 magnetization augmentation part 17.5560239 magnetization free energy = -0.638949022523E+03 energy without entropy= -0.638949022523E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.4105 2 -40.4105 3 -39.2597 4 -39.2597 5 -38.2508 6 -38.2508 7 -41.7063 8 -41.7063 9 -42.9429 10 -42.9429 11 -41.8788 12 -41.8788 13 -96.9209 14 -96.9209 15 -97.3158 16 -97.3158 17 -95.6451 18 -95.6451 19 -97.2921 20 -97.2921 21 -95.7336 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----------------------------------------------------------------------------------------------- 0.269E+02 -.104E-10 -.156E+02 -.486E-12 -.426E-13 0.209E-11 -.269E+02 0.000E+00 0.143E+02 0.657E-01 0.374E-11 0.142E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01622 2.33636 3.26166 -0.059896 -0.033802 0.217382 12.07572 7.21464 3.26166 -0.059896 0.033802 0.217382 1.40113 7.15243 6.56408 -0.039327 0.032608 -0.173914 9.46063 2.39857 6.56408 -0.039327 -0.032608 -0.173914 1.40363 7.18280 10.83881 -0.010395 0.016452 -0.024483 9.46313 2.36820 10.83881 -0.010395 -0.016452 -0.024483 4.13041 2.39422 8.68634 0.018871 0.040603 -0.220188 12.18991 7.15678 8.68634 0.018871 -0.040603 -0.220188 6.74939 7.14322 5.13435 -0.025489 0.058396 -0.369851 14.80889 2.40778 5.13435 -0.025489 -0.058396 -0.369851 6.76447 7.18009 12.14495 0.020267 -0.047279 0.120061 14.82397 2.37091 12.14495 0.020267 0.047279 0.120061 11.96706 2.39340 8.47952 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7.16753 8.50450 -0.004145 -0.038144 0.015769 6.19697 2.38190 8.48993 0.001237 0.002576 -0.005837 14.25647 7.16910 8.48993 0.001237 -0.002576 -0.005837 4.13806 4.19530 7.60333 -0.049920 -0.037997 -0.019892 12.19756 5.35570 7.60333 -0.049920 0.037997 -0.019892 4.08835 0.57797 9.58603 0.006143 -0.076974 -0.005303 12.14785 8.97303 9.58603 0.006143 0.076974 -0.005303 4.31239 1.46655 6.76596 -0.060975 0.025953 -0.011752 12.37189 8.08445 6.76596 -0.060975 -0.025953 -0.011752 4.37047 3.41117 10.41504 -0.000700 -0.066826 0.120684 12.42997 6.13983 10.41504 -0.000700 0.066826 0.120684 7.19002 6.24471 3.15107 -0.084538 0.083691 -0.139041 15.24952 3.30629 3.15107 -0.084538 -0.083691 -0.139041 7.19264 8.07662 14.03427 -0.042689 -0.112194 0.128523 15.25214 1.47438 14.03427 -0.042689 0.112194 0.128523 4.76528 7.00763 4.43648 -0.053271 0.014711 0.197409 12.82478 2.54337 4.43648 -0.053271 -0.014711 0.197409 4.76406 7.31265 12.68682 -0.113475 -0.005846 -0.023977 12.82356 2.23835 12.68682 -0.113475 0.005846 -0.023977 6.89617 8.94751 4.00416 -0.073633 0.071508 0.070417 14.95567 0.60349 4.00416 -0.073633 -0.071508 0.070417 6.89582 5.35852 13.17540 -0.044016 -0.063044 0.002599 14.95532 4.19248 13.17540 -0.044016 0.063044 0.002599 6.31208 8.13464 6.80076 0.022502 -0.042253 0.035661 14.37158 1.41636 6.80076 0.022502 0.042253 0.035661 6.33714 6.23976 10.39829 0.046810 0.051317 0.011034 14.39664 3.31124 10.39829 0.046810 -0.051317 0.011034 8.78848 7.27696 5.28399 0.076375 0.033696 0.020275 0.72898 2.27404 5.28399 0.076375 -0.033696 0.020275 8.80235 7.03972 11.78765 0.084946 -0.000648 0.063007 0.74285 2.51128 11.78765 0.084946 0.000648 0.063007 6.75135 5.29764 5.94011 -0.023737 -0.088959 -0.024844 14.81085 4.25336 5.94011 -0.023737 0.088959 -0.024844 6.70310 9.02967 11.25000 0.081598 -0.009298 -0.032621 14.76260 0.52133 11.25000 0.081598 0.009298 -0.032621 9.57259 6.36943 8.55675 0.018441 0.005650 0.002619 1.51309 3.18157 8.55675 0.018441 -0.005650 0.002619 9.58263 7.95099 8.69580 0.032667 0.001361 -0.011082 1.52313 1.60001 8.69580 0.032667 -0.001361 -0.011082 6.77027 3.17348 8.61324 -0.037704 0.010676 -0.001004 14.82977 6.37752 8.61324 -0.037704 -0.010676 -0.001004 6.77550 1.59806 8.63754 -0.019736 -0.030144 -0.020475 14.83500 7.95294 8.63754 -0.019736 0.030144 -0.020475 11.78537 5.27739 6.71613 0.029570 0.077569 0.026416 3.72587 4.27361 6.71613 0.029570 -0.077569 0.026416 11.78595 9.05484 10.51466 -0.021803 0.090810 -0.031080 3.72645 0.49616 10.51466 -0.021803 -0.090810 -0.031080 4.07006 5.09002 8.01322 0.025315 0.022555 0.018427 12.12956 4.46098 8.01322 0.025315 -0.022555 0.018427 4.07332 9.22469 9.19573 -0.022601 0.164997 0.082031 12.13282 0.32631 9.19573 -0.022601 -0.164997 0.082031 11.78891 5.69128 11.03877 0.157742 0.021102 -0.045040 3.72941 3.85972 11.03877 0.157742 -0.021102 -0.045040 11.81871 8.66160 6.19708 -0.056317 0.060492 0.001947 3.75921 0.88940 6.19708 -0.056317 -0.060492 0.001947 5.12761 3.09320 10.97999 -0.128237 0.082012 0.022889 13.18711 6.45780 10.97999 -0.128237 -0.082012 0.022889 5.14490 1.63563 6.27525 0.041377 0.014674 0.074394 13.20440 7.91537 6.27525 0.041377 -0.014674 0.074394 16.09172 1.59458 14.50587 0.065384 -0.132831 -0.114280 8.03222 7.95642 14.50587 0.065384 0.132831 -0.114280 16.08044 3.17421 2.66791 0.061889 0.109307 0.188047 8.02094 6.37679 2.66791 0.061889 -0.109307 0.188047 6.61815 5.67765 2.61068 -0.005810 0.001908 0.071900 14.67765 3.87335 2.61068 -0.005810 -0.001908 0.071900 6.62200 8.66831 14.55055 0.037671 0.024649 -0.084344 14.68150 0.88269 14.55055 0.037671 -0.024649 -0.084344 12.23121 3.31553 4.63303 0.068080 0.025471 -0.096830 4.17171 6.23547 4.63303 0.068080 -0.025471 -0.096830 12.22115 1.45158 12.57051 0.087127 0.054463 -0.005417 4.16165 8.09942 12.57051 0.087127 -0.054463 -0.005417 4.16822 6.51607 12.68665 0.065040 0.035469 -0.014894 12.22772 3.03493 12.68665 0.065040 -0.035469 -0.014894 4.17826 7.80345 4.51013 0.075736 0.007586 -0.083589 12.23776 1.74755 4.51013 0.075736 -0.007586 -0.083589 6.51083 5.28686 14.06252 -0.042249 0.052357 -0.037850 14.57033 4.26414 14.06252 -0.042249 -0.052357 -0.037850 6.53544 9.02796 3.10850 0.010448 -0.157680 0.025364 14.59494 0.52304 3.10850 0.010448 0.157680 0.025364 6.86255 4.42907 12.80692 0.002222 0.009490 -0.033612 14.92205 5.12193 12.80692 0.002222 -0.009490 -0.033612 6.86770 0.32485 4.37184 0.019206 -0.020489 -0.001042 14.92720 9.22615 4.37184 0.019206 0.020489 -0.001042 5.53562 6.46187 9.87619 0.007713 -0.084580 -0.085897 13.59512 3.08913 9.87619 0.007713 0.084580 -0.085897 5.52626 7.84422 7.34405 0.216550 0.160783 0.075704 13.58576 1.70678 7.34405 0.216550 -0.160783 0.075704 6.97189 5.75284 9.82707 -0.071830 -0.006684 -0.059898 15.03139 3.79816 9.82707 -0.071830 0.006684 -0.059898 6.98775 8.58845 7.38213 -0.277304 -0.057554 -0.001639 15.04725 0.96255 7.38213 -0.277304 0.057554 -0.001639 9.35700 6.24935 12.02852 -0.051849 0.077141 0.003199 1.29750 3.30165 12.02852 -0.051849 -0.077141 0.003199 9.35120 8.08477 5.21219 -0.033722 -0.060832 -0.043326 1.29170 1.46623 5.21219 -0.033722 0.060832 -0.043326 9.38950 6.50156 5.37684 -0.012332 0.032687 -0.008394 1.33000 3.04944 5.37684 -0.012332 -0.032687 -0.008394 9.40058 7.82712 11.87401 -0.008937 -0.039249 0.012330 1.34108 1.72388 11.87401 -0.008937 0.039249 0.012330 7.15538 5.16929 6.84350 -0.007295 -0.128242 -0.100194 15.21488 4.38171 6.84350 -0.007295 0.128242 -0.100194 7.15614 9.14612 10.38527 -0.039068 0.037500 0.087209 15.21564 0.40488 10.38527 -0.039068 -0.037500 0.087209 6.63538 4.39917 5.54814 0.036597 0.128440 0.083486 14.69488 5.15183 5.54814 0.036597 -0.128440 0.083486 6.64181 0.38430 11.65605 0.001970 0.000248 -0.026959 14.70131 9.16670 11.65605 0.001970 -0.000248 -0.026959 ----------------------------------------------------------------------------------- total drift: 0.004874 -0.000000 0.086069 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.0401231756 eV energy without entropy= -646.0401231756 energy(sigma->0) = -646.04012318 d Force = 0.4011591E-01[ 0.299E-01, 0.504E-01] d Energy = 0.3992915E-01 0.187E-03 d Force =-0.1901817E+02[-0.190E+02,-0.190E+02] d Ewald =-0.1901827E+02 0.964E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.039929 1 .order -0.040116 -0.050376 -0.029856 (g-gl).g = 0.252E+00 g.g = 0.208E+00 gl.gl = 0.738E+00 g(Force) = 0.208E+00 g(Stress)= 0.000E+00 ortho = 0.179E-01 gamma = 0.34092 trial = 0.23500 opt step = 0.57691 (harmonic = 0.57691) maximal distance =0.03038358 next E = -646.062029 (d E = -0.06183) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1304933E-01 (-0.6115178E+00) number of electron 479.9999940 magnetization augmentation part 17.5522709 magnetization free energy = -0.638961985529E+03 energy without entropy= -0.638961985529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1699563E-01 (-0.2001437E-01) number of electron 479.9999940 magnetization augmentation part 17.5523115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7301 0.7301 free energy = -0.638978981164E+03 energy without entropy= -0.638978981164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7920994E-03 (-0.4351133E-03) number of electron 479.9999940 magnetization augmentation part 17.5509802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 1.2890 1.2890 free energy = -0.638978189065E+03 energy without entropy= -0.638978189065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5655696E-03 (-0.2775842E-03) number of electron 479.9999940 magnetization augmentation part 17.5501930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2381 1.8897 1.1379 0.6868 free energy = -0.638977623495E+03 energy without entropy= -0.638977623495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.9186172E-04 (-0.6819554E-04) number of electron 479.9999940 magnetization augmentation part 17.5501930 magnetization free energy = -0.638977715357E+03 energy without entropy= -0.638977715357E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge 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0.547E+01 -.674E+02 -.123E+03 -.605E+01 0.742E+02 0.126E+03 0.585E+00 -.685E+01 -.321E+01 0.256E-03 0.346E-02 0.617E-02 0.547E+01 0.674E+02 -.123E+03 -.605E+01 -.742E+02 0.126E+03 0.585E+00 0.685E+01 -.321E+01 0.256E-03 -.346E-02 0.617E-02 ----------------------------------------------------------------------------------------------- 0.255E+02 0.432E-10 -.183E+02 -.286E-12 0.128E-12 -.313E-11 -.256E+02 0.000E+00 0.171E+02 0.807E-01 -.338E-11 0.120E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01430 2.33517 3.27967 -0.059029 -0.031591 0.186729 12.07380 7.21583 3.27967 -0.059029 0.031591 0.186729 1.39996 7.15320 6.56297 -0.040649 0.030763 -0.174950 9.45946 2.39780 6.56297 -0.040649 -0.030763 -0.174950 1.40323 7.18360 10.84517 -0.006346 0.010270 -0.051657 9.46273 2.36740 10.84517 -0.006346 -0.010270 -0.051657 4.13069 2.39545 8.67984 0.023222 0.031775 -0.131050 12.19019 7.15555 8.67984 0.023222 -0.031775 -0.131050 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----------------------------------------------------------------------------------- total drift: 0.040634 0.000000 0.055403 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.0620899505 eV energy without entropy= -646.0620899505 energy(sigma->0) = -646.06208995 d Force = 0.2218386E-01[ 0.930E-03, 0.434E-01] d Energy = 0.2196677E-01 0.217E-03 d Force =-0.2763939E+02[-0.276E+02,-0.277E+02] d Ewald =-0.2763968E+02 0.292E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.3269049E-01 (-0.2293175E+00) number of electron 479.9999921 magnetization augmentation part 17.5582897 magnetization free energy = -0.639010313984E+03 energy without entropy= -0.639010313984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5988387E-02 (-0.6752141E-02) number of electron 479.9999921 magnetization augmentation part 17.5577167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7384 0.7384 free energy = -0.639016302371E+03 energy without entropy= -0.639016302371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1636522E-03 (-0.1333807E-03) number of electron 479.9999921 magnetization augmentation part 17.5569451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 1.1416 1.5859 free energy = -0.639016138719E+03 energy without entropy= -0.639016138719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3449536E-04 (-0.9746740E-04) number of electron 479.9999921 magnetization 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0.00000 0.00000 vdW -9.30276 -8.22128 -8.35791 0.00000 0.00000 0.10233 ------------------------------------------------------------------------------------- Total -5.74461 -6.95532 -7.45748 0.00000 0.00000 0.47635 in kB -2.29938 -2.78399 -2.98499 0.00000 0.00000 0.19067 external pressure = -2.69 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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15.21673 4.38884 6.84438 -0.037477 0.083936 -0.170359 7.15598 9.14804 10.38950 0.051305 0.048622 -0.095691 15.21548 0.40296 10.38950 0.051305 -0.048622 -0.095691 6.63589 4.39945 5.55030 0.004988 -0.069513 -0.016563 14.69539 5.15155 5.55030 0.004988 0.069513 -0.016563 6.64209 0.38674 11.65613 0.000360 -0.041094 -0.047966 14.70159 9.16426 11.65613 0.000360 0.041094 -0.047966 ----------------------------------------------------------------------------------- total drift: 0.110801 0.000000 0.042499 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.0981822513 eV energy without entropy= -646.0981822513 energy(sigma->0) = -646.09818225 d Force = 0.3596562E-01[ 0.316E-01, 0.404E-01] d Energy = 0.3609230E-01-0.127E-03 d Force =-0.2180215E+02[-0.218E+02,-0.218E+02] d Ewald =-0.2180222E+02 0.631E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.036092 1 .order -0.035966 -0.040364 -0.031568 (g-gl).g = 0.251E+00 g.g = 0.251E+00 gl.gl = 0.208E+00 g(Force) = 0.251E+00 g(Stress)= 0.000E+00 ortho = 0.272E-02 gamma = 1.20474 trial = 0.15862 opt step = 0.63450 (harmonic = 0.72792) maximal distance =0.04597395 next E = -646.154703 (d E = -0.09261) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1337772E-01 (-0.2064395E+01) number of electron 479.9999880 magnetization augmentation part 17.5817467 magnetization free energy = -0.639029516442E+03 energy without entropy= -0.639029516442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5242136E-01 (-0.5955184E-01) number of electron 479.9999880 magnetization augmentation part 17.5802344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7261 0.7261 free energy = -0.639081937800E+03 energy without entropy= -0.639081937800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2014258E-02 (-0.1188844E-02) number of electron 479.9999880 magnetization augmentation part 17.5762601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 1.1442 1.5772 free energy = -0.639079923543E+03 energy without entropy= -0.639079923543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1510196E-02 (-0.8899657E-03) number of electron 479.9999880 magnetization augmentation part 17.5755399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2610 1.9915 1.1070 0.6845 free energy = -0.639078413347E+03 energy without entropy= -0.639078413347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2471768E-03 (-0.1862884E-03) number of electron 479.9999880 magnetization augmentation part 17.5756364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 2.3621 0.9937 0.9937 0.7637 free energy = -0.639078660524E+03 energy without entropy= -0.639078660524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1128271E-03 (-0.2786239E-04) number of electron 479.9999880 magnetization augmentation part 17.5751320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 2.3732 1.1690 1.1690 0.7634 0.9031 free energy = -0.639078773351E+03 energy without entropy= -0.639078773351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.9830196E-04 (-0.5531880E-05) number of electron 479.9999880 magnetization augmentation part 17.5751320 magnetization free energy = -0.639078871653E+03 energy without entropy= -0.639078871653E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2847 2 -40.2847 3 -39.2468 4 -39.2468 5 -38.2435 6 -38.2435 7 -41.7372 8 -41.7372 9 -42.9696 10 -42.9696 11 -41.9304 12 -41.9304 13 -96.8751 14 -96.8751 15 -97.3147 16 -97.3147 17 -95.6684 18 -95.6684 19 -97.2878 20 -97.2878 21 -95.7904 22 -95.7904 23 -97.3636 24 -97.3636 25 -95.8132 26 -95.8132 27 -96.8749 28 -96.8749 29 -96.9695 30 -96.9695 31 -78.0490 32 -78.0490 33 -78.0912 34 -78.0912 35 -78.2287 36 -78.2287 37 -77.6943 38 -77.6943 39 -78.4917 40 -78.4917 41 -77.3694 42 -77.3694 43 -80.4127 44 -80.4127 45 -79.2265 46 -79.2265 47 -79.0833 48 -79.0833 49 -77.7882 50 -77.7882 51 -79.5213 52 -79.5213 53 -78.1520 54 -78.1520 55 -78.4443 56 -78.4443 57 -78.1447 58 -78.1447 59 -79.0500 60 -79.0500 61 -77.7199 62 -77.7199 63 -78.7156 64 -78.7156 65 -77.9055 66 -77.9055 67 -41.5914 68 -41.5914 69 -41.5542 70 -41.5542 71 -41.6786 72 -41.6786 73 -41.6434 74 -41.6434 75 -41.9862 76 -41.9862 77 -40.7572 78 -40.7572 79 -41.6410 80 -41.6410 81 -41.4852 82 -41.4852 83 -40.5766 84 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6.97170 8.59407 7.39543 -0.072398 0.002500 -0.030777 15.03120 0.95693 7.39543 -0.072398 -0.002500 -0.030777 9.35773 6.25165 12.03327 0.063838 -0.060289 0.037173 1.29823 3.29935 12.03327 0.063838 0.060289 0.037173 9.35214 8.08227 5.21310 0.090787 0.129873 -0.057749 1.29264 1.46873 5.21310 0.090787 -0.129873 -0.057749 9.39014 6.50466 5.38272 0.029760 -0.036309 0.004430 1.33064 3.04634 5.38272 0.029760 0.036309 0.004430 9.40413 7.82695 11.87867 0.049477 0.017097 0.007818 1.34463 1.72405 11.87867 0.049477 -0.017097 0.007818 7.15855 5.15301 6.84250 -0.007012 -0.035120 -0.102648 15.21805 4.39799 6.84250 -0.007012 0.035120 -0.102648 7.15644 9.15090 10.39292 0.077547 0.033538 -0.149818 15.21594 0.40010 10.39292 0.077547 -0.033538 -0.149818 6.63666 4.39933 5.55278 -0.020059 -0.192394 -0.096200 14.69616 5.15167 5.55278 -0.020059 0.192394 -0.096200 6.64245 0.38857 11.65539 -0.009788 -0.003748 -0.023298 14.70195 9.16243 11.65539 -0.009788 0.003748 -0.023298 ----------------------------------------------------------------------------------- total drift: -0.049530 0.000000 0.170156 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.1544531758 eV energy without entropy= -646.1544531758 energy(sigma->0) = -646.15445318 d Force = 0.5617915E-01[ 0.177E-01, 0.947E-01] d Energy = 0.5627092E-01-0.918E-04 d Force =-0.6484868E+02[-0.644E+02,-0.653E+02] d Ewald =-0.6485017E+02 0.150E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.9372094E-03 (-0.1090452E+00) number of electron 479.9999872 magnetization augmentation part 17.5803316 magnetization free energy = -0.639079710560E+03 energy without entropy= -0.639079710560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2842475E-02 (-0.3122351E-02) number of electron 479.9999872 magnetization augmentation part 17.5799862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7127 0.7127 free energy = -0.639082553035E+03 energy without entropy= -0.639082553035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.7142813E-04 (-0.6035699E-04) number of electron 479.9999872 magnetization augmentation part 17.5799862 magnetization free energy = -0.639082481607E+03 energy without entropy= -0.639082481607E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2768 2 -40.2768 3 -39.2463 4 -39.2463 5 -38.2413 6 -38.2413 7 -41.7402 8 -41.7402 9 -42.9763 10 -42.9763 11 -41.9344 12 -41.9344 13 -96.8699 14 -96.8699 15 -97.3185 16 -97.3185 17 -95.6686 18 -95.6686 19 -97.2909 20 -97.2909 21 -95.7934 22 -95.7934 23 -97.3661 24 -97.3661 25 -95.8157 26 -95.8157 27 -96.8709 28 -96.8709 29 -96.9663 30 -96.9663 31 -78.0494 32 -78.0494 33 -78.0939 34 -78.0939 35 -78.2365 36 -78.2365 37 -77.6898 38 -77.6898 39 -78.5069 40 -78.5069 41 -77.3629 42 -77.3629 43 -80.4275 44 -80.4275 45 -79.2365 46 -79.2365 47 -79.0896 48 -79.0896 49 -77.7943 50 -77.7943 51 -79.5346 52 -79.5346 53 -78.1567 54 -78.1567 55 -78.4354 56 -78.4354 57 -78.1394 58 -78.1394 59 -79.0560 60 -79.0560 61 -77.7217 62 -77.7217 63 -78.7102 64 -78.7102 65 -77.9036 66 -77.9036 67 -41.5925 68 -41.5925 69 -41.5522 70 -41.5522 71 -41.6803 72 -41.6803 73 -41.6402 74 -41.6402 75 -41.9917 76 -41.9917 77 -40.7589 78 -40.7589 79 -41.6431 80 -41.6431 81 -41.4931 82 -41.4931 83 -40.5838 84 -40.5838 85 -42.1222 86 -42.1222 87 -40.7199 88 -40.7199 89 -42.1131 90 -42.1131 91 -43.0418 92 -43.0418 93 -44.3000 94 -44.3000 95 -44.4493 96 -44.4493 97 -43.1618 98 -43.1618 99 -42.4208 100 -42.4208 101 -41.0667 102 -41.0667 103 -41.1215 104 -41.1215 105 -42.5003 106 -42.5003 107 -42.2887 108 -42.2887 109 -43.7358 110 -43.7358 111 -41.1515 112 -41.1515 113 -42.5983 114 -42.5983 115 -41.6715 116 -41.6715 117 -41.7334 118 -41.7334 119 -41.6862 120 -41.6862 121 -41.7098 122 -41.7098 123 -41.0266 124 -41.0266 125 -42.5804 126 -42.5804 127 -42.5456 128 -42.5456 129 -41.0722 130 -41.0722 131 -41.8879 132 -41.8879 133 -41.6462 134 -41.6462 135 -42.3960 136 -42.3960 137 -41.1376 138 -41.1376 E-fermi : -3.0284 XC(G=0): -3.6859 alpha+bet : -2.6498 Fermi energy: -3.0284020800 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.0008 2.00000 2 -33.0008 2.00000 3 -31.9503 2.00000 4 -31.9503 2.00000 5 -30.9552 2.00000 6 -30.9552 2.00000 7 -25.1191 2.00000 8 -25.1191 2.00000 9 -24.2092 2.00000 10 -24.2091 2.00000 11 -23.9064 2.00000 12 -23.9064 2.00000 13 -23.6795 2.00000 14 -23.6762 2.00000 15 -23.6672 2.00000 16 -23.6638 2.00000 17 -23.3088 2.00000 18 -23.3085 2.00000 19 -23.1899 2.00000 20 -23.1892 2.00000 21 -22.9677 2.00000 22 -22.9675 2.00000 23 -22.8985 2.00000 24 -22.8976 2.00000 25 -22.8294 2.00000 26 -22.8291 2.00000 27 -22.7451 2.00000 28 -22.7434 2.00000 29 -22.7265 2.00000 30 -22.7261 2.00000 31 -22.6668 2.00000 32 -22.6661 2.00000 33 -22.5249 2.00000 34 -22.5249 2.00000 35 -22.3341 2.00000 36 -22.3325 2.00000 37 -22.3007 2.00000 38 -22.2995 2.00000 39 -22.2688 2.00000 40 -22.2663 2.00000 41 -21.9162 2.00000 42 -21.9160 2.00000 43 -17.0831 2.00000 44 -17.0796 2.00000 45 -17.0387 2.00000 46 -17.0386 2.00000 47 -16.9492 2.00000 48 -16.9454 2.00000 49 -16.6010 2.00000 50 -16.5998 2.00000 51 -16.5172 2.00000 52 -16.4905 2.00000 53 -16.4801 2.00000 54 -16.4526 2.00000 55 -16.4355 2.00000 56 -16.4318 2.00000 57 -16.3018 2.00000 58 -16.2993 2.00000 59 -16.2728 2.00000 60 -16.2727 2.00000 61 -15.4239 2.00000 62 -15.4212 2.00000 63 -15.4191 2.00000 64 -15.4162 2.00000 65 -15.3995 2.00000 66 -15.3961 2.00000 67 -15.3925 2.00000 68 -15.3896 2.00000 69 -15.3874 2.00000 70 -15.3870 2.00000 71 -15.2722 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2.00000 221 -4.2428 2.00000 222 -4.2126 2.00000 223 -3.7512 2.00000 224 -3.7497 2.00000 225 -3.7427 2.00000 226 -3.7109 2.00000 227 -3.6114 2.00000 228 -3.5343 2.00000 229 -3.5255 2.00000 230 -3.5129 2.00000 231 -3.4923 2.00000 232 -3.4762 2.00000 233 -3.4525 2.00000 234 -3.4515 2.00000 235 -3.4473 2.00000 236 -3.3550 2.00000 237 -3.3212 2.00000 238 -3.3010 2.00000 239 -3.2972 2.00000 240 -3.2890 2.00000 241 -0.5245 0.00000 242 -0.1300 0.00000 243 0.2818 0.00000 244 0.8726 0.00000 245 1.0857 0.00000 246 1.1155 0.00000 247 1.2439 0.00000 248 1.3702 0.00000 249 1.4005 0.00000 250 1.5229 0.00000 251 1.7096 0.00000 252 1.7515 0.00000 253 1.9361 0.00000 254 1.9496 0.00000 255 2.1351 0.00000 256 2.1608 0.00000 257 2.2439 0.00000 258 2.3496 0.00000 259 2.4134 0.00000 260 2.5150 0.00000 261 2.5448 0.00000 262 2.6708 0.00000 263 2.6973 0.00000 264 2.7394 0.00000 265 2.7735 0.00000 266 2.8593 0.00000 267 2.9278 0.00000 268 2.9304 0.00000 269 3.0463 0.00000 270 3.0741 0.00000 271 3.1227 0.00000 272 3.1804 0.00000 273 3.1941 0.00000 274 3.1942 0.00000 275 3.2560 0.00000 276 3.2602 0.00000 277 3.2926 0.00000 278 3.3499 0.00000 279 3.3562 0.00000 280 3.3908 0.00000 281 3.4211 0.00000 282 3.4578 0.00000 283 3.4779 0.00000 284 3.5325 0.00000 285 3.5328 0.00000 286 3.5920 0.00000 287 3.5930 0.00000 288 3.6124 0.00000 289 3.6479 0.00000 290 3.6999 0.00000 291 3.7163 0.00000 292 3.7512 0.00000 293 3.7795 0.00000 294 3.7960 0.00000 295 3.8241 0.00000 296 3.8340 0.00000 297 3.8614 0.00000 298 3.8688 0.00000 299 3.9388 0.00000 300 3.9696 0.00000 301 3.9975 0.00000 302 4.0244 0.00000 303 4.0278 0.00000 304 4.0459 0.00000 305 4.0921 0.00000 306 4.1157 0.00000 307 4.1760 0.00000 308 4.2122 0.00000 309 4.2418 0.00000 310 4.2500 0.00000 311 4.3208 0.00000 312 4.3240 0.00000 313 4.3350 0.00000 314 4.3845 0.00000 315 4.4335 0.00000 316 4.4930 0.00000 317 4.5090 0.00000 318 4.5303 0.00000 319 4.5316 0.00000 320 4.5469 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------------------- 0.203E+02 -.557E-10 -.236E+02 -.115E-12 0.156E-12 0.318E-11 -.206E+02 0.000E+00 0.235E+02 0.340E+00 0.142E-10 0.250E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.00714 2.33092 3.33354 -0.049839 -0.022117 0.124341 12.06664 7.22008 3.33354 -0.049839 0.022117 0.124341 1.39546 7.15633 6.55379 -0.038194 0.026535 -0.148641 9.45496 2.39467 6.55379 -0.038194 -0.026535 -0.148641 1.40193 7.18607 10.85997 -0.000592 0.000966 -0.098844 9.46143 2.36493 10.85997 -0.000592 -0.000966 -0.098844 4.13224 2.39979 8.65809 0.009256 -0.008836 0.174476 12.19174 7.15121 8.65809 0.009256 0.008836 0.174476 6.74390 7.15251 5.08410 -0.002514 -0.048560 0.243243 14.80340 2.39849 5.08410 -0.002514 0.048560 0.243243 6.76426 7.17259 12.16207 0.028423 -0.007946 -0.104202 14.82376 2.37841 12.16207 0.028423 0.007946 -0.104202 11.97115 2.38910 8.46538 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8.49291 0.055629 0.036790 0.039095 6.19873 2.38076 8.47427 -0.041519 -0.015632 -0.010667 14.25823 7.17024 8.47427 -0.041519 0.015632 -0.010667 4.13865 4.19051 7.60514 0.004905 0.080638 0.107182 12.19815 5.36049 7.60514 0.004905 -0.080638 0.107182 4.08745 0.57697 9.59216 0.013483 0.362594 0.132902 12.14695 8.97403 9.59216 0.013483 -0.362594 0.132902 4.30223 1.47513 6.76682 -0.024221 -0.021121 -0.203442 12.36173 8.07587 6.76682 -0.024221 0.021121 -0.203442 4.37734 3.41760 10.42636 -0.076977 -0.150062 -0.235192 12.43684 6.13340 10.42636 -0.076977 0.150062 -0.235192 7.17372 6.26692 3.14214 0.208339 0.228763 -0.191844 15.23322 3.28408 3.14214 0.208339 -0.228763 -0.191844 7.17993 8.05136 14.04408 0.253243 -0.196937 0.253137 15.23943 1.49964 14.04408 0.253243 0.196937 0.253137 4.76560 7.00799 4.44535 0.091840 0.008954 0.112699 12.82510 2.54301 4.44535 0.091840 -0.008954 0.112699 4.76150 7.31184 12.69169 0.092103 -0.013276 0.001173 12.82100 2.23916 12.69169 0.092103 0.013276 0.001173 6.88850 8.94696 4.01788 -0.098601 -0.026115 -0.124815 14.94800 0.60404 4.01788 -0.098601 0.026115 -0.124815 6.89133 5.34972 13.17135 -0.029564 0.076778 0.027281 14.95083 4.20128 13.17135 -0.029564 -0.076778 0.027281 6.30939 8.13868 6.80823 0.042303 -0.130751 -0.193451 14.36889 1.41232 6.80823 0.042303 0.130751 -0.193451 6.34122 6.24519 10.39445 -0.074840 0.069007 -0.084570 14.40072 3.30581 10.39445 -0.074840 -0.069007 -0.084570 8.79427 7.27749 5.26706 -0.164981 -0.091991 -0.015208 0.73477 2.27351 5.26706 -0.164981 0.091991 -0.015208 8.80892 7.04054 11.79632 -0.166681 0.084429 0.026517 0.74942 2.51046 11.79632 -0.166681 -0.084429 0.026517 6.75259 5.28915 5.94105 0.017761 0.375880 0.024861 14.81209 4.26185 5.94105 0.017761 -0.375880 0.024861 6.70574 9.03356 11.25254 -0.028057 -0.101552 0.250085 14.76524 0.51744 11.25254 -0.028057 0.101552 0.250085 9.57428 6.36997 8.56354 -0.033482 -0.066612 -0.003961 1.51478 3.18103 8.56354 -0.033482 0.066612 -0.003961 9.58811 7.94920 8.69965 0.028888 0.008648 -0.022996 1.52861 1.60180 8.69965 0.028888 -0.008648 -0.022996 6.76417 3.17327 8.61920 0.002175 0.027076 -0.002998 14.82367 6.37773 8.61920 0.002175 -0.027076 -0.002998 6.77196 1.59597 8.64007 -0.008460 -0.009381 -0.027904 14.83146 7.95503 8.64007 -0.008460 0.009381 -0.027904 11.78700 5.28590 6.72146 -0.035688 0.036128 -0.124869 3.72750 4.26510 6.72146 -0.035688 -0.036128 -0.124869 11.78116 9.06844 10.52023 -0.001395 -0.003456 -0.082394 3.72166 0.48256 10.52023 -0.001395 0.003456 -0.082394 4.07057 5.08787 8.01439 0.033230 -0.026001 -0.017517 12.13007 4.46313 8.01439 0.033230 0.026001 -0.017517 4.06905 9.23421 9.20343 -0.007611 -0.240872 -0.138303 12.12855 0.31679 9.20343 -0.007611 0.240872 -0.138303 11.79541 5.69034 11.04685 0.033318 -0.057702 0.002831 3.73591 3.86066 11.04685 0.033318 0.057702 0.002831 11.81868 8.66735 6.19998 -0.021954 0.031770 0.049764 3.75918 0.88365 6.19998 -0.021954 -0.031770 0.049764 5.11943 3.09208 10.99732 0.055019 -0.004825 0.074129 13.17893 6.45892 10.99732 0.055019 0.004825 0.074129 5.14443 1.63517 6.28752 0.003428 -0.011332 0.095116 13.20393 7.91583 6.28752 0.003428 0.011332 0.095116 16.10264 1.56675 14.49128 -0.070777 -0.106428 -0.249127 8.04314 7.98425 14.49128 -0.070777 0.106428 -0.249127 16.09117 3.19709 2.68992 -0.071690 0.130866 0.284557 8.03167 6.35391 2.68992 -0.071690 -0.130866 0.284557 6.62037 5.67677 2.61482 -0.136632 -0.143082 -0.023391 14.67987 3.87423 2.61482 -0.136632 0.143082 -0.023391 6.63189 8.67406 14.54143 -0.118984 0.151333 -0.031581 14.69139 0.87694 14.54143 -0.118984 -0.151333 -0.031581 12.23662 3.31936 4.62850 -0.022585 0.054498 -0.062969 4.17712 6.23164 4.62850 -0.022585 -0.054498 -0.062969 12.22501 1.45433 12.56691 -0.007705 -0.054787 -0.023637 4.16551 8.09667 12.56691 -0.007705 0.054787 -0.023637 4.16995 6.51694 12.68084 -0.040345 -0.082526 -0.012758 12.22945 3.03406 12.68084 -0.040345 0.082526 -0.012758 4.18475 7.80582 4.50742 -0.036660 0.054130 -0.059426 12.24425 1.74518 4.50742 -0.036660 -0.054130 -0.059426 6.50071 5.29176 14.05665 -0.041434 0.003597 -0.028815 14.56021 4.25924 14.05665 -0.041434 -0.003597 -0.028815 6.53659 9.01189 3.11704 0.030364 -0.139722 0.021751 14.59609 0.53911 3.11704 0.030364 0.139722 0.021751 6.86202 4.42201 12.80506 -0.022302 -0.079789 -0.050881 14.92152 5.12899 12.80506 -0.022302 0.079789 -0.050881 6.86823 0.32795 4.36456 0.013886 0.143438 0.101291 14.92773 9.22305 4.36456 0.013886 -0.143438 0.101291 5.53490 6.44781 9.86685 0.063722 -0.046614 0.039135 13.59440 3.10319 9.86685 0.063722 0.046614 0.039135 5.53510 7.86012 7.36704 0.038917 0.016713 -0.003843 13.59460 1.69088 7.36704 0.038917 -0.016713 -0.003843 6.96442 5.74909 9.81808 0.000945 -0.012136 -0.004900 15.02392 3.80191 9.81808 0.000945 0.012136 -0.004900 6.96933 8.59460 7.39692 -0.035275 0.017893 -0.025604 15.02883 0.95640 7.39692 -0.035275 -0.017893 -0.025604 9.35775 6.25203 12.03384 0.082117 -0.082622 0.042652 1.29825 3.29897 12.03384 0.082117 0.082622 0.042652 9.35226 8.08198 5.21312 0.104283 0.151088 -0.057805 1.29276 1.46902 5.21312 0.104283 -0.151088 -0.057805 9.39017 6.50510 5.38340 0.038617 -0.050183 0.008081 1.33067 3.04590 5.38340 0.038617 0.050183 0.008081 9.40449 7.82682 11.87924 0.062835 0.031462 0.007950 1.34499 1.72418 11.87924 0.062835 -0.031462 0.007950 7.15886 5.15091 6.84207 -0.000404 -0.024390 -0.086951 15.21836 4.40009 6.84207 -0.000404 0.024390 -0.086951 7.15655 9.15155 10.39370 0.083201 0.029999 -0.162289 15.21605 0.39945 10.39370 0.083201 -0.029999 -0.162289 6.63683 4.39931 5.55334 -0.026088 -0.220263 -0.114005 14.69633 5.15169 5.55334 -0.026088 0.220263 -0.114005 6.64253 0.38899 11.65522 -0.012388 0.004247 -0.017558 14.70203 9.16201 11.65522 -0.012388 -0.004247 -0.017558 ----------------------------------------------------------------------------------- total drift: -0.033339 -0.000000 0.178797 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.1566665316 eV energy without entropy= -646.1566665316 energy(sigma->0) = -646.15666653 d Force = 0.2163235E-02[ 0.281E-03, 0.405E-02] d Energy = 0.2213356E-02-0.501E-04 d Force =-0.1474118E+02[-0.147E+02,-0.148E+02] d Ewald =-0.1474120E+02 0.179E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2817327E-01 (-0.5866234E+00) number of electron 479.9999856 magnetization augmentation part 17.5746594 magnetization free energy = -0.639110726306E+03 energy without entropy= -0.639110726306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1259430E-01 (-0.1448546E-01) number of electron 479.9999856 magnetization augmentation part 17.5735796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7428 0.7428 free energy = -0.639123320606E+03 energy without entropy= -0.639123320606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5965076E-03 (-0.2811886E-03) number of electron 479.9999856 magnetization augmentation part 17.5732547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 1.2509 1.3892 free energy = -0.639122724098E+03 energy without entropy= -0.639122724098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3481892E-03 (-0.1806273E-03) number of electron 479.9999856 magnetization augmentation part 17.5721761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3330 2.1067 1.1143 0.7780 free energy = -0.639122375909E+03 energy without entropy= -0.639122375909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1304750E-03 (-0.5370220E-04) number of electron 479.9999856 magnetization augmentation part 17.5722059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2965 2.3355 1.0289 1.0289 0.7925 free energy = -0.639122506384E+03 energy without entropy= -0.639122506384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.6150199E-04 (-0.3873581E-05) number of electron 479.9999856 magnetization augmentation part 17.5722059 magnetization free energy = -0.639122567886E+03 energy without entropy= -0.639122567886E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2631 2 -40.2631 3 -39.2502 4 -39.2502 5 -38.2355 6 -38.2355 7 -41.7408 8 -41.7408 9 -42.9778 10 -42.9778 11 -41.9364 12 -41.9364 13 -96.8630 14 -96.8630 15 -97.3324 16 -97.3324 17 -95.6761 18 -95.6761 19 -97.3048 20 -97.3048 21 -95.7972 22 -95.7972 23 -97.3832 24 -97.3832 25 -95.8265 26 -95.8265 27 -96.8708 28 -96.8708 29 -96.9627 30 -96.9627 31 -78.0453 32 -78.0453 33 -78.1028 34 -78.1028 35 -78.2496 36 -78.2496 37 -77.6790 38 -77.6790 39 -78.5440 40 -78.5440 41 -77.3477 42 -77.3477 43 -80.4491 44 -80.4491 45 -79.2427 46 -79.2427 47 -79.0915 48 -79.0915 49 -77.7973 50 -77.7973 51 -79.5483 52 -79.5483 53 -78.1589 54 -78.1589 55 -78.4265 56 -78.4265 57 -78.1352 58 -78.1352 59 -79.0684 60 -79.0684 61 -77.7193 62 -77.7193 63 -78.7051 64 -78.7051 65 -77.8977 66 -77.8977 67 -41.5692 68 -41.5692 69 -41.5526 70 -41.5526 71 -41.6816 72 -41.6816 73 -41.6409 74 -41.6409 75 -41.9766 76 -41.9766 77 -40.7701 78 -40.7701 79 -41.6766 80 -41.6766 81 -41.3977 82 -41.3977 83 -40.5604 84 -40.5604 85 -42.1760 86 -42.1760 87 -40.6873 88 -40.6873 89 -42.1717 90 -42.1717 91 -43.1097 92 -43.1097 93 -44.3780 94 -44.3780 95 -44.4544 96 -44.4544 97 -43.1560 98 -43.1560 99 -42.4213 100 -42.4213 101 -41.0727 102 -41.0727 103 -41.1186 104 -41.1186 105 -42.4995 106 -42.4995 107 -42.2824 108 -42.2824 109 -43.7669 110 -43.7669 111 -41.1421 112 -41.1421 113 -42.5989 114 -42.5989 115 -41.6921 116 -41.6921 117 -41.7240 118 -41.7240 119 -41.6695 120 -41.6695 121 -41.7006 122 -41.7006 123 -40.9986 124 -40.9986 125 -42.5543 126 -42.5543 127 -42.5562 128 -42.5562 129 -41.0654 130 -41.0654 131 -41.8938 132 -41.8938 133 -41.5790 134 -41.5790 135 -42.3150 136 -42.3150 137 -41.1405 138 -41.1405 E-fermi : -3.0255 XC(G=0): -3.6856 alpha+bet : -2.6498 Fermi energy: -3.0255420696 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9884 2.00000 2 -32.9884 2.00000 3 -31.9540 2.00000 4 -31.9540 2.00000 5 -30.9499 2.00000 6 -30.9499 2.00000 7 -25.1555 2.00000 8 -25.1555 2.00000 9 -24.2232 2.00000 10 -24.2231 2.00000 11 -23.9306 2.00000 12 -23.9306 2.00000 13 -23.6768 2.00000 14 -23.6732 2.00000 15 -23.6655 2.00000 16 -23.6618 2.00000 17 -23.2854 2.00000 18 -23.2845 2.00000 19 -23.2316 2.00000 20 -23.2304 2.00000 21 -22.9643 2.00000 22 -22.9642 2.00000 23 -22.9099 2.00000 24 -22.9091 2.00000 25 -22.8262 2.00000 26 -22.8260 2.00000 27 -22.7484 2.00000 28 -22.7471 2.00000 29 -22.7255 2.00000 30 -22.7254 2.00000 31 -22.6589 2.00000 32 -22.6583 2.00000 33 -22.5031 2.00000 34 -22.5030 2.00000 35 -22.3336 2.00000 36 -22.3322 2.00000 37 -22.2732 2.00000 38 -22.2700 2.00000 39 -22.2561 2.00000 40 -22.2520 2.00000 41 -21.8944 2.00000 42 -21.8942 2.00000 43 -17.0963 2.00000 44 -17.0927 2.00000 45 -17.0512 2.00000 46 -17.0511 2.00000 47 -16.9584 2.00000 48 -16.9545 2.00000 49 -16.5958 2.00000 50 -16.5947 2.00000 51 -16.5125 2.00000 52 -16.4876 2.00000 53 -16.4727 2.00000 54 -16.4472 2.00000 55 -16.4315 2.00000 56 -16.4277 2.00000 57 -16.2941 2.00000 58 -16.2916 2.00000 59 -16.2635 2.00000 60 -16.2634 2.00000 61 -15.4352 2.00000 62 -15.4307 2.00000 63 -15.4227 2.00000 64 -15.4226 2.00000 65 -15.4048 2.00000 66 -15.4012 2.00000 67 -15.3974 2.00000 68 -15.3947 2.00000 69 -15.3916 2.00000 70 -15.3907 2.00000 71 -15.2794 2.00000 72 -15.2779 2.00000 73 -14.4238 2.00000 74 -14.4233 2.00000 75 -14.3894 2.00000 76 -14.3886 2.00000 77 -14.3556 2.00000 78 -14.3553 2.00000 79 -13.0969 2.00000 80 -13.0962 2.00000 81 -12.0174 2.00000 82 -12.0117 2.00000 83 -11.8541 2.00000 84 -11.8537 2.00000 85 -11.6654 2.00000 86 -11.6586 2.00000 87 -11.4653 2.00000 88 -11.4574 2.00000 89 -11.1784 2.00000 90 -11.1689 2.00000 91 -11.1367 2.00000 92 -11.1283 2.00000 93 -10.9281 2.00000 94 -10.9264 2.00000 95 -10.7885 2.00000 96 -10.7864 2.00000 97 -10.7592 2.00000 98 -10.7484 2.00000 99 -10.7354 2.00000 100 -10.7323 2.00000 101 -10.6051 2.00000 102 -10.6050 2.00000 103 -10.5103 2.00000 104 -10.5014 2.00000 105 -10.3853 2.00000 106 -10.3506 2.00000 107 -10.2841 2.00000 108 -10.2648 2.00000 109 -10.2619 2.00000 110 -10.1800 2.00000 111 -10.1372 2.00000 112 -10.1311 2.00000 113 -10.0264 2.00000 114 -9.9724 2.00000 115 -9.7359 2.00000 116 -9.7358 2.00000 117 -9.1872 2.00000 118 -9.1836 2.00000 119 -9.0895 2.00000 120 -9.0727 2.00000 121 -8.9824 2.00000 122 -8.9365 2.00000 123 -8.8666 2.00000 124 -8.8335 2.00000 125 -8.8220 2.00000 126 -8.6748 2.00000 127 -8.3424 2.00000 128 -8.2281 2.00000 129 -8.1642 2.00000 130 -8.1601 2.00000 131 -8.1006 2.00000 132 -8.1004 2.00000 133 -7.9371 2.00000 134 -7.8718 2.00000 135 -7.8416 2.00000 136 -7.7657 2.00000 137 -7.7609 2.00000 138 -7.7004 2.00000 139 -7.6701 2.00000 140 -7.6543 2.00000 141 -7.5480 2.00000 142 -7.4242 2.00000 143 -7.3955 2.00000 144 -7.3776 2.00000 145 -7.3532 2.00000 146 -7.1944 2.00000 147 -7.1701 2.00000 148 -7.1071 2.00000 149 -7.0991 2.00000 150 -7.0427 2.00000 151 -7.0300 2.00000 152 -7.0190 2.00000 153 -6.4623 2.00000 154 -6.3999 2.00000 155 -6.1310 2.00000 156 -6.1290 2.00000 157 -6.0431 2.00000 158 -6.0337 2.00000 159 -5.9324 2.00000 160 -5.9273 2.00000 161 -5.7934 2.00000 162 -5.7581 2.00000 163 -5.6746 2.00000 164 -5.5941 2.00000 165 -5.4531 2.00000 166 -5.3824 2.00000 167 -5.3580 2.00000 168 -5.3517 2.00000 169 -5.2969 2.00000 170 -5.2913 2.00000 171 -5.2413 2.00000 172 -5.2375 2.00000 173 -5.2146 2.00000 174 -5.2034 2.00000 175 -5.1797 2.00000 176 -5.1655 2.00000 177 -5.1520 2.00000 178 -5.1478 2.00000 179 -5.1212 2.00000 180 -5.1113 2.00000 181 -5.0985 2.00000 182 -5.0978 2.00000 183 -5.0642 2.00000 184 -5.0582 2.00000 185 -5.0517 2.00000 186 -5.0154 2.00000 187 -5.0084 2.00000 188 -4.9895 2.00000 189 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-.367E+01 -.844E+00 0.711E+01 0.393E-03 0.106E-02 -.175E-04 -.351E+02 0.109E+02 0.902E+01 0.387E+02 -.118E+02 -.161E+02 -.367E+01 0.844E+00 0.711E+01 0.393E-03 -.106E-02 -.175E-04 0.614E+01 0.687E+02 0.110E+03 -.715E+01 -.759E+02 -.113E+03 0.101E+01 0.722E+01 0.321E+01 -.774E-04 -.125E-02 -.137E-02 0.614E+01 -.687E+02 0.110E+03 -.715E+01 0.759E+02 -.113E+03 0.101E+01 -.722E+01 0.321E+01 -.774E-04 0.125E-02 -.137E-02 0.556E+01 -.676E+02 -.123E+03 -.619E+01 0.746E+02 0.126E+03 0.599E+00 -.695E+01 -.316E+01 -.961E-05 0.744E-03 0.119E-02 0.556E+01 0.676E+02 -.123E+03 -.619E+01 -.746E+02 0.126E+03 0.599E+00 0.695E+01 -.316E+01 -.961E-05 -.744E-03 0.119E-02 ----------------------------------------------------------------------------------------------- 0.187E+02 0.459E-10 -.230E+02 -.370E-12 0.142E-12 -.313E-11 -.187E+02 0.000E+00 0.231E+02 0.481E-02 0.820E-13 0.592E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.00454 2.32947 3.34983 -0.052205 -0.023016 0.113454 12.06404 7.22153 3.34983 -0.052205 0.023016 0.113454 1.39373 7.15753 6.54932 -0.038856 0.023022 -0.137606 9.45323 2.39347 6.54932 -0.038856 -0.023022 -0.137606 1.40158 7.18675 10.86268 0.004480 -0.001700 -0.111229 9.46108 2.36425 10.86268 0.004480 0.001700 -0.111229 4.13279 2.40086 8.65451 -0.001394 -0.015124 0.225455 12.19229 7.15014 8.65451 -0.001394 0.015124 0.225455 6.74273 7.15378 5.07685 0.005050 -0.057167 0.311229 14.80223 2.39722 5.07685 0.005050 0.057167 0.311229 6.76466 7.17087 12.16422 0.024840 0.002476 -0.121192 14.82416 2.38013 12.16422 0.024840 -0.002476 -0.121192 11.97100 2.38831 8.46355 -0.074258 -0.003061 0.069652 3.91150 7.16269 8.46355 -0.074258 0.003061 0.069652 2.72261 9.44694 4.47313 -0.016745 -0.154074 0.110685 10.78211 0.10406 4.47313 -0.016745 0.154074 0.110685 2.68029 4.92835 12.44729 -0.013970 0.000096 0.030366 10.73979 4.62265 12.44729 -0.013970 -0.000096 0.030366 2.74295 4.65208 4.63664 -0.057349 0.165073 0.124964 10.80245 4.89892 4.63664 -0.057349 -0.165073 0.124964 2.71861 0.06969 12.25002 -0.031669 0.019176 0.051341 10.77811 9.48131 12.25002 -0.031669 -0.019176 0.051341 6.65229 2.35774 4.62792 0.164327 0.067701 0.032997 14.71179 7.19326 4.62792 0.164327 -0.067701 0.032997 6.70575 2.43151 12.25274 -0.003662 -0.021693 -0.033335 14.76525 7.11949 12.25274 -0.003662 0.021693 -0.033335 0.26228 9.39670 8.48983 0.036306 -0.046975 0.148604 8.32178 0.15430 8.48983 0.036306 0.046975 0.148604 0.25502 4.92354 8.46896 0.021469 0.014937 0.136251 8.31452 4.62746 8.46896 0.021469 -0.014937 0.136251 2.08823 2.38520 8.49120 0.015814 0.024782 0.037842 10.14773 7.16580 8.49120 0.015814 -0.024782 0.037842 6.19841 2.38048 8.47099 -0.005898 -0.016915 -0.013574 14.25791 7.17052 8.47099 -0.005898 0.016915 -0.013574 4.13885 4.19074 7.60730 -0.043431 0.008235 -0.050441 12.19835 5.36026 7.60730 -0.043431 -0.008235 -0.050441 4.08737 0.58186 9.59557 0.035149 0.030856 -0.101829 12.14687 8.96914 9.59557 0.035149 -0.030856 -0.101829 4.29982 1.47660 6.76413 -0.030571 0.023874 -0.137495 12.35932 8.07440 6.76413 -0.030571 -0.023874 -0.137495 4.37768 3.41661 10.42580 -0.071575 -0.132627 -0.151726 12.43718 6.13439 10.42580 -0.071575 0.132627 -0.151726 7.17218 6.27380 3.13685 -0.034381 0.193505 -0.109616 15.23168 3.27720 3.13685 -0.034381 -0.193505 -0.109616 7.17981 8.04422 14.05030 0.004585 -0.161501 0.154019 15.23931 1.50678 14.05030 0.004585 0.161501 0.154019 4.76655 7.00820 4.44914 0.092642 0.008989 0.098981 12.82605 2.54280 4.44914 0.092642 -0.008989 0.098981 4.76174 7.31158 12.69260 0.086304 -0.032436 -0.001021 12.82124 2.23942 12.69260 0.086304 0.032436 -0.001021 6.88572 8.94698 4.01975 -0.073068 0.019390 -0.074429 14.94522 0.60402 4.01975 -0.073068 -0.019390 -0.074429 6.89024 5.34867 13.17011 -0.043175 0.048283 0.055916 14.94974 4.20233 13.17011 -0.043175 -0.048283 0.055916 6.30944 8.13756 6.80733 0.050582 -0.096482 -0.150673 14.36894 1.41344 6.80733 0.050582 0.096482 -0.150673 6.34106 6.24733 10.39254 0.016649 0.033841 -0.069696 14.40056 3.30367 10.39254 0.016649 -0.033841 -0.069696 8.79333 7.27626 5.26358 -0.040923 0.023799 -0.028606 0.73383 2.27474 5.26358 -0.040923 -0.023799 -0.028606 8.80825 7.04192 11.79854 -0.095446 0.009568 0.061822 0.74875 2.50908 11.79854 -0.095446 -0.009568 0.061822 6.75317 5.29278 5.94185 -0.030583 0.069535 -0.140804 14.81267 4.25822 5.94185 -0.030583 -0.069535 -0.140804 6.70585 9.03300 11.25684 0.085419 -0.077955 0.011127 14.76535 0.51800 11.25684 0.085419 0.077955 0.011127 9.57415 6.36912 8.56482 0.002069 -0.017377 -0.010282 1.51465 3.18188 8.56482 0.002069 0.017377 -0.010282 9.58964 7.94898 8.70006 0.024498 0.015672 -0.020532 1.53014 1.60202 8.70006 0.024498 -0.015672 -0.020532 6.76290 3.17360 8.62032 -0.008340 0.006244 -0.007144 14.82240 6.37740 8.62032 -0.008340 -0.006244 -0.007144 6.77119 1.59525 8.64015 -0.019145 0.013369 -0.031300 14.83069 7.95575 8.64015 -0.019145 -0.013369 -0.031300 11.78676 5.28822 6.72055 0.016342 0.029768 -0.005366 3.72726 4.26278 6.72055 0.016342 -0.029768 -0.005366 11.78026 9.07124 10.51985 -0.033589 -0.033091 0.011461 3.72076 0.47976 10.51985 -0.033589 0.033091 0.011461 4.07121 5.08698 8.01434 0.024231 0.051144 0.012363 12.13071 4.46402 8.01434 0.024231 -0.051144 0.012363 4.06805 9.23286 9.20310 0.004769 0.050232 -0.027577 12.12755 0.31814 9.20310 0.004769 -0.050232 -0.027577 11.79761 5.68947 11.04827 0.031895 -0.048933 -0.038185 3.73811 3.86153 11.04827 0.031895 0.048933 -0.038185 11.81822 8.66906 6.20124 -0.038779 0.069292 0.006914 3.75872 0.88194 6.20124 -0.038779 -0.069292 0.006914 5.11814 3.09205 11.00167 0.035354 -0.005521 0.020284 13.17764 6.45895 11.00167 0.035354 0.005521 0.020284 5.14445 1.63496 6.29144 0.042536 -0.019118 0.055641 13.20395 7.91604 6.29144 0.042536 0.019118 0.055641 16.10433 1.55960 14.48488 0.141415 -0.097579 -0.130883 8.04483 7.99140 14.48488 0.141415 0.097579 -0.130883 16.09278 3.20356 2.69844 0.121910 0.125779 0.170389 8.03328 6.34744 2.69844 0.121910 -0.125779 0.170389 6.61960 5.67537 2.61620 -0.087208 -0.112161 -0.000135 14.67910 3.87563 2.61620 -0.087208 0.112161 -0.000135 6.63289 8.67664 14.53839 -0.079889 0.119938 -0.051434 14.69239 0.87436 14.53839 -0.079889 -0.119938 -0.051434 12.23764 3.32081 4.62649 -0.026859 0.036572 -0.055380 4.17814 6.23019 4.62649 -0.026859 -0.036572 -0.055380 12.22602 1.45441 12.56589 -0.010380 -0.053819 -0.023452 4.16652 8.09659 12.56589 -0.010380 0.053819 -0.023452 4.16997 6.51613 12.67949 -0.029160 -0.061186 -0.010820 12.22947 3.03487 12.67949 -0.029160 0.061186 -0.010820 4.18579 7.80694 4.50586 -0.037053 0.031681 -0.052045 12.24529 1.74406 4.50586 -0.037053 -0.031681 -0.052045 6.49775 5.29283 14.05572 -0.021552 0.000254 -0.070581 14.55725 4.25817 14.05572 -0.021552 -0.000254 -0.070581 6.53701 9.00649 3.11844 0.014183 -0.117312 -0.024151 14.59651 0.54451 3.11844 0.014183 0.117312 -0.024151 6.86162 4.41982 12.80403 -0.025634 -0.048049 -0.034511 14.92112 5.13118 12.80403 -0.025634 0.048049 -0.034511 6.86858 0.33019 4.36442 0.006398 0.096394 0.070505 14.92808 9.22081 4.36442 0.006398 -0.096394 0.070505 5.53570 6.44421 9.86539 -0.018781 -0.015439 0.003826 13.59520 3.10679 9.86539 -0.018781 0.015439 0.003826 5.53806 7.86390 7.37151 -0.006523 -0.022002 -0.034677 13.59756 1.68710 7.37151 -0.006523 0.022002 -0.034677 6.96281 5.74816 9.81610 -0.002287 0.000718 0.020453 15.02231 3.80284 9.81610 -0.002287 -0.000718 0.020453 6.96447 8.59583 7.39933 0.008177 0.021246 -0.059317 15.02397 0.95517 7.39933 0.008177 -0.021246 -0.059317 9.35887 6.25165 12.03546 0.029186 -0.016975 0.019746 1.29937 3.29935 12.03546 0.029186 0.016975 0.019746 9.35388 8.08346 5.21240 0.009896 0.030719 -0.050937 1.29438 1.46754 5.21240 0.009896 -0.030719 -0.050937 9.39075 6.50525 5.38477 0.014888 -0.040179 0.008972 1.33125 3.04575 5.38477 0.014888 0.040179 0.008972 9.40601 7.82699 11.88039 0.050759 0.031561 0.003889 1.34651 1.72401 11.88039 0.050759 -0.031561 0.003889 7.15941 5.14670 6.84012 0.024723 0.015540 -0.026153 15.21891 4.40430 6.84012 0.024723 -0.015540 -0.026153 7.15785 9.15316 10.39300 -0.018909 -0.015874 0.035273 15.21735 0.39784 10.39300 -0.018909 0.015874 0.035273 6.63681 4.39633 5.55288 -0.000319 0.047257 -0.026054 14.69631 5.15467 5.55288 -0.000319 -0.047257 -0.026054 6.64252 0.38982 11.65468 -0.023282 0.022173 0.009764 14.70202 9.16118 11.65468 -0.023282 -0.022173 0.009764 ----------------------------------------------------------------------------------- total drift: -0.032574 0.000000 0.104797 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.1969570399 eV energy without entropy= -646.1969570399 energy(sigma->0) = -646.19695704 d Force = 0.4023352E-01[ 0.262E-01, 0.542E-01] d Energy = 0.4029051E-01-0.570E-04 d Force =-0.2087254E+02[-0.207E+02,-0.210E+02] d Ewald =-0.2087319E+02 0.656E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.040291 1 .order -0.040234 -0.054225 -0.026242 (g-gl).g = 0.184E+00 g.g = 0.195E+00 gl.gl = 0.251E+00 g(Force) = 0.195E+00 g(Stress)= 0.000E+00 ortho = 0.258E-02 gamma = 0.73309 trial = 0.27561 opt step = 0.53406 (harmonic = 0.53406) maximal distance =0.03157201 next E = -646.209204 (d E = -0.05254) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1746176E-02 (-0.5203670E+00) number of electron 479.9999860 magnetization augmentation part 17.5675546 magnetization free energy = -0.639124252560E+03 energy without entropy= -0.639124252560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1147435E-01 (-0.1304871E-01) number of electron 479.9999860 magnetization augmentation part 17.5665530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7385 0.7385 free energy = -0.639135726912E+03 energy without entropy= -0.639135726912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5462606E-03 (-0.2495264E-03) number of electron 479.9999860 magnetization augmentation part 17.5663581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3060 1.3060 1.3060 free energy = -0.639135180652E+03 energy without entropy= -0.639135180652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3366607E-03 (-0.1595190E-03) number of electron 479.9999860 magnetization augmentation part 17.5652422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 2.0582 1.1275 0.7742 free energy = -0.639134843991E+03 energy without entropy= -0.639134843991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1134373E-03 (-0.4680174E-04) number of electron 479.9999860 magnetization augmentation part 17.5652868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 2.3094 1.0255 1.0255 0.7903 free energy = -0.639134957428E+03 energy without entropy= -0.639134957428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.5678302E-04 (-0.2969590E-05) number of electron 479.9999860 magnetization augmentation part 17.5652868 magnetization free energy = -0.639135014211E+03 energy without entropy= -0.639135014211E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2564 2 -40.2564 3 -39.2565 4 -39.2565 5 -38.2328 6 -38.2328 7 -41.7423 8 -41.7423 9 -42.9787 10 -42.9787 11 -41.9360 12 -41.9360 13 -96.8599 14 -96.8599 15 -97.3479 16 -97.3479 17 -95.6836 18 -95.6836 19 -97.3199 20 -97.3199 21 -95.8007 22 -95.8007 23 -97.4018 24 -97.4018 25 -95.8372 26 -95.8372 27 -96.8736 28 -96.8736 29 -96.9619 30 -96.9619 31 -78.0442 32 -78.0442 33 -78.1127 34 -78.1127 35 -78.2639 36 -78.2639 37 -77.6702 38 -77.6702 39 -78.5800 40 -78.5800 41 -77.3353 42 -77.3353 43 -80.4682 44 -80.4682 45 -79.2453 46 -79.2453 47 -79.0957 48 -79.0957 49 -77.7998 50 -77.7998 51 -79.5614 52 -79.5614 53 -78.1595 54 -78.1595 55 -78.4213 56 -78.4213 57 -78.1331 58 -78.1331 59 -79.0792 60 -79.0792 61 -77.7163 62 -77.7163 63 -78.7012 64 -78.7012 65 -77.8918 66 -77.8918 67 -41.5504 68 -41.5504 69 -41.5545 70 -41.5545 71 -41.6834 72 -41.6834 73 -41.6423 74 -41.6423 75 -41.9619 76 -41.9619 77 -40.7864 78 -40.7864 79 -41.7089 80 -41.7089 81 -41.3140 82 -41.3140 83 -40.5439 84 -40.5439 85 -42.2249 86 -42.2249 87 -40.6638 88 -40.6638 89 -42.2224 90 -42.2224 91 -43.1640 92 -43.1640 93 -44.4417 94 -44.4417 95 -44.4571 96 -44.4571 97 -43.1448 98 -43.1448 99 -42.4236 100 -42.4236 101 -41.0775 102 -41.0775 103 -41.1158 104 -41.1158 105 -42.5005 106 -42.5005 107 -42.2720 108 -42.2720 109 -43.7895 110 -43.7895 111 -41.1345 112 -41.1345 113 -42.6000 114 -42.6000 115 -41.7141 116 -41.7141 117 -41.7232 118 -41.7232 119 -41.6575 120 -41.6575 121 -41.6992 122 -41.6992 123 -40.9736 124 -40.9736 125 -42.5309 126 -42.5309 127 -42.5658 128 -42.5658 129 -41.0602 130 -41.0602 131 -41.9041 132 -41.9041 133 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2.32811 3.36511 -0.047212 -0.018365 0.105149 12.06159 7.22289 3.36511 -0.047212 0.018365 0.105149 1.39211 7.15866 6.54513 -0.036872 0.016990 -0.124870 9.45161 2.39234 6.54513 -0.036872 -0.016990 -0.124870 1.40124 7.18739 10.86522 0.008443 -0.002121 -0.122796 9.46074 2.36361 10.86522 0.008443 0.002121 -0.122796 4.13330 2.40185 8.65114 -0.007490 -0.017662 0.274068 12.19280 7.14915 8.65114 -0.007490 0.017662 0.274068 6.74163 7.15498 5.07005 0.010606 -0.063047 0.379289 14.80113 2.39602 5.07005 0.010606 0.063047 0.379289 6.76503 7.16926 12.16624 0.021152 0.012644 -0.136188 14.82453 2.38174 12.16624 0.021152 -0.012644 -0.136188 11.97086 2.38756 8.46183 -0.081494 -0.014679 0.074707 3.91136 7.16344 8.46183 -0.081494 0.014679 0.074707 2.72399 9.44295 4.47104 -0.026436 -0.153230 0.118022 10.78349 0.10805 4.47104 -0.026436 0.153230 0.118022 2.68034 4.92866 12.44477 -0.013601 -0.002499 0.035077 10.73984 4.62234 12.44477 -0.013601 0.002499 0.035077 2.74276 4.65672 4.63585 -0.061144 0.162436 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0.252816 -0.320039 4.29757 1.47797 6.76161 -0.043876 0.066187 -0.066955 12.35707 8.07303 6.76161 -0.043876 -0.066187 -0.066955 4.37800 3.41569 10.42529 -0.053558 -0.124477 -0.081439 12.43750 6.13531 10.42529 -0.053558 0.124477 -0.081439 7.17073 6.28026 3.13188 -0.262825 0.154994 -0.048262 15.23023 3.27074 3.13188 -0.262825 -0.154994 -0.048262 7.17969 8.03753 14.05613 -0.239971 -0.112818 0.076989 15.23919 1.51347 14.05613 -0.239971 0.112818 0.076989 4.76745 7.00840 4.45269 0.085438 0.003998 0.082602 12.82695 2.54260 4.45269 0.085438 -0.003998 0.082602 4.76196 7.31134 12.69346 0.077311 -0.048697 -0.004142 12.82146 2.23966 12.69346 0.077311 0.048697 -0.004142 6.88311 8.94699 4.02152 -0.041076 0.063224 -0.012773 14.94261 0.60401 4.02152 -0.041076 -0.063224 -0.012773 6.88921 5.34769 13.16895 -0.056249 0.010158 0.081849 14.94871 4.20331 13.16895 -0.056249 -0.010158 0.081849 6.30949 8.13651 6.80649 0.055762 -0.069836 -0.109696 14.36899 1.41449 6.80649 0.055762 0.069836 -0.109696 6.34091 6.24934 10.39075 0.102304 -0.004019 -0.046119 14.40041 3.30166 10.39075 0.102304 0.004019 -0.046119 8.79245 7.27511 5.26032 0.080101 0.128248 -0.043557 0.73295 2.27589 5.26032 0.080101 -0.128248 -0.043557 8.80761 7.04321 11.80062 -0.031017 -0.053655 0.089311 0.74811 2.50779 11.80062 -0.031017 0.053655 0.089311 6.75371 5.29619 5.94260 -0.082026 -0.212816 -0.294663 14.81321 4.25481 5.94260 -0.082026 0.212816 -0.294663 6.70595 9.03247 11.26087 0.178971 -0.053258 -0.187929 14.76545 0.51853 11.26087 0.178971 0.053258 -0.187929 9.57404 6.36833 8.56603 0.035465 0.028818 -0.016526 1.51454 3.18267 8.56603 0.035465 -0.028818 -0.016526 9.59109 7.94878 8.70045 0.020902 0.021830 -0.018511 1.53159 1.60222 8.70045 0.020902 -0.021830 -0.018511 6.76171 3.17390 8.62136 -0.018944 -0.013900 -0.011468 14.82121 6.37710 8.62136 -0.018944 0.013900 -0.011468 6.77047 1.59457 8.64023 -0.029818 0.034931 -0.034820 14.82997 7.95643 8.64023 -0.029818 -0.034931 -0.034820 11.78653 5.29040 6.71969 0.064130 0.023148 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6.86891 0.33229 4.36430 -0.000158 0.050014 0.040380 14.92841 9.21871 4.36430 -0.000158 -0.050014 0.040380 5.53646 6.44082 9.86403 -0.097210 0.012929 -0.029469 13.59596 3.11018 9.86403 -0.097210 -0.012929 -0.029469 5.54084 7.86745 7.37572 -0.047024 -0.057752 -0.065985 13.60034 1.68355 7.37572 -0.047024 0.057752 -0.065985 6.96131 5.74730 9.81425 -0.005288 0.012855 0.044193 15.02081 3.80370 9.81425 -0.005288 -0.012855 0.044193 6.95990 8.59698 7.40159 0.048176 0.024270 -0.092577 15.01940 0.95402 7.40159 0.048176 -0.024270 -0.092577 9.35992 6.25129 12.03698 -0.020279 0.043814 -0.001646 1.30042 3.29971 12.03698 -0.020279 -0.043814 -0.001646 9.35540 8.08484 5.21173 -0.077346 -0.079228 -0.046109 1.29590 1.46616 5.21173 -0.077346 0.079228 -0.046109 9.39129 6.50539 5.38605 -0.008536 -0.029512 0.009137 1.33179 3.04561 5.38605 -0.008536 0.029512 0.009137 9.40744 7.82714 11.88147 0.038429 0.030835 -0.000322 1.34794 1.72386 11.88147 0.038429 -0.030835 -0.000322 7.15993 5.14275 6.83829 0.047730 0.052316 0.028738 15.21943 4.40825 6.83829 0.047730 -0.052316 0.028738 7.15907 9.15467 10.39234 -0.110657 -0.058316 0.213446 15.21857 0.39633 10.39234 -0.110657 0.058316 0.213446 6.63679 4.39353 5.55244 0.021256 0.285507 0.049902 14.69629 5.15747 5.55244 0.021256 -0.285507 0.049902 6.64251 0.39060 11.65416 -0.033098 0.037832 0.034396 14.70201 9.16040 11.65416 -0.033098 -0.037832 0.034396 ----------------------------------------------------------------------------------- total drift: -0.020432 -0.000000 0.122749 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.2097124070 eV energy without entropy= -646.2097124070 energy(sigma->0) = -646.20971241 d Force = 0.1276581E-01[ 0.923E-03, 0.246E-01] d Energy = 0.1275537E-01 0.104E-04 d Force =-0.1932279E+02[-0.192E+02,-0.194E+02] d Ewald =-0.1932331E+02 0.520E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2720010E-01 (-0.7516363E+00) number of electron 479.9999882 magnetization augmentation part 17.5589039 magnetization free energy = -0.639162157528E+03 energy without entropy= -0.639162157528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1592538E-01 (-0.1791099E-01) number of electron 479.9999882 magnetization augmentation part 17.5591966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7448 0.7448 free energy = -0.639178082908E+03 energy without entropy= -0.639178082908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.7006154E-03 (-0.3166116E-03) number of electron 479.9999882 magnetization augmentation part 17.5589269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3186 1.2013 1.4359 free energy = -0.639177382292E+03 energy without entropy= -0.639177382292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5133445E-03 (-0.2192908E-03) number of electron 479.9999882 magnetization augmentation part 17.5573599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 2.0987 1.1030 0.7557 free energy = -0.639176868948E+03 energy without entropy= -0.639176868948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1173180E-03 (-0.6133337E-04) number of electron 479.9999882 magnetization augmentation part 17.5577577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 2.3472 1.0783 1.0783 0.7500 free energy = -0.639176986266E+03 energy without entropy= -0.639176986266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.6600967E-04 (-0.4816088E-05) number of electron 479.9999882 magnetization augmentation part 17.5577577 magnetization free energy = -0.639177052276E+03 energy without entropy= -0.639177052276E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 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-------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 88944.02945 90002.38266************ 0.00000 0.00000 68.04074 Hartree 96906.53801 97309.28783-89572.43102 0.00000 -0.00000 37.10214 E(xc) -2038.94669 -2033.84511 -2042.06311 -0.00000 -0.00000 0.18968 Local ************************183085.44232 0.00000 0.00000 -96.47837 n-local 77.39820 81.18784 76.27048 0.00000 0.00000 -0.03172 augment -42.38610 -51.69452 -37.72613 -0.00000 0.00000 -0.55543 Kinetic 8318.16181 8134.34415 8406.46306 0.00000 -0.00000 -7.75910 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.28585 -8.19492 -8.44738 0.00000 -0.00000 0.10546 ------------------------------------------------------------------------------------- Total -2.82331 -6.50992 -8.04328 0.00000 0.00000 0.61340 in kB -1.13008 -2.60571 -3.21946 0.00000 0.00000 0.24552 external pressure = -2.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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0.579E+01 -.675E+02 -.122E+03 -.643E+01 0.744E+02 0.125E+03 0.616E+00 -.693E+01 -.309E+01 0.151E-03 0.106E-02 0.632E-03 0.579E+01 0.675E+02 -.122E+03 -.643E+01 -.744E+02 0.125E+03 0.616E+00 0.693E+01 -.309E+01 0.151E-03 -.106E-02 0.632E-03 ----------------------------------------------------------------------------------------------- 0.149E+02 -.104E-10 -.236E+02 -.425E-12 0.000E+00 -.995E-12 -.149E+02 0.000E+00 0.234E+02 -.334E-01 -.738E-11 0.345E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.99893 2.32646 3.38232 -0.043353 -0.014570 0.099617 12.05843 7.22454 3.38232 -0.043353 0.014570 0.099617 1.38994 7.16005 6.53913 -0.035399 0.013297 -0.117440 9.44944 2.39095 6.53913 -0.035399 -0.013297 -0.117440 1.40100 7.18803 10.86620 0.010202 -0.003989 -0.131642 9.46050 2.36297 10.86620 0.010202 0.003989 -0.131642 4.13373 2.40265 8.65133 -0.017691 -0.022204 0.265876 12.19323 7.14835 8.65133 -0.017691 0.022204 0.265876 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6.95583 8.59849 7.40269 0.073299 0.016621 -0.137384 15.01533 0.95251 7.40269 0.073299 -0.016621 -0.137384 9.36073 6.25150 12.03853 -0.047552 0.065572 -0.010470 1.30123 3.29950 12.03853 -0.047552 -0.065572 -0.010470 9.35593 8.08521 5.21042 -0.083057 -0.076892 -0.045291 1.29643 1.46579 5.21042 -0.083057 0.076892 -0.045291 9.39173 6.50514 5.38749 -0.051411 0.021402 0.001894 1.33223 3.04586 5.38749 -0.051411 -0.021402 0.001894 9.40943 7.82772 11.88258 -0.009709 -0.012659 -0.008345 1.34993 1.72328 11.88258 -0.009709 0.012659 -0.008345 7.16111 5.13937 6.83678 0.008357 0.097873 -0.054200 15.22061 4.41163 6.83678 0.008357 -0.097873 -0.054200 7.15886 9.15545 10.39450 -0.078786 -0.064677 0.153386 15.21836 0.39555 10.39450 -0.078786 0.064677 0.153386 6.63705 4.39446 5.55265 0.003264 0.227714 -0.003226 14.69655 5.15654 5.55265 0.003264 -0.227714 -0.003226 6.64206 0.39192 11.65409 -0.032206 -0.032360 0.013689 14.70156 9.15908 11.65409 -0.032206 0.032360 0.013689 ----------------------------------------------------------------------------------- total drift: 0.042258 -0.000000 0.122530 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.2564858934 eV energy without entropy= -646.2564858934 energy(sigma->0) = -646.25648589 d Force = 0.4686010E-01[ 0.409E-01, 0.528E-01] d Energy = 0.4677349E-01 0.866E-04 d Force =-0.2419379E+02[-0.240E+02,-0.244E+02] d Ewald =-0.2419338E+02-0.406E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.046773 1 .order -0.046860 -0.052772 -0.040948 (g-gl).g = 0.188E+00 g.g = 0.187E+00 gl.gl = 0.195E+00 g(Force) = 0.187E+00 g(Stress)= 0.000E+00 ortho = 0.357E-02 gamma = 0.96467 trial = 0.27703 opt step = 1.10812 (harmonic = 1.23641) maximal distance =0.06881493 next E = -646.327476 (d E = -0.11776) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.8730025E-01 (-0.6773177E+01) number of electron 479.9999929 magnetization augmentation part 17.5326321 magnetization free energy = -0.639089686013E+03 energy without entropy= -0.639089686013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1465796E+00 (-0.1676736E+00) number of electron 479.9999929 magnetization augmentation part 17.5392907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7436 0.7436 free energy = -0.639236265618E+03 energy without entropy= -0.639236265618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6943250E-02 (-0.2968210E-02) number of electron 479.9999929 magnetization augmentation part 17.5345311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3216 1.2073 1.4359 free energy = -0.639229322368E+03 energy without entropy= -0.639229322368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5363249E-02 (-0.2104301E-02) number of electron 479.9999929 magnetization augmentation part 17.5248472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2989 2.0700 1.0855 0.7413 free energy = -0.639223959119E+03 energy without entropy= -0.639223959119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5793483E-03 (-0.5357955E-03) number of electron 479.9999929 magnetization augmentation part 17.5261336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2920 2.3399 1.0311 1.0311 0.7660 free energy = -0.639224538467E+03 energy without entropy= -0.639224538467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1785908E-03 (-0.5157204E-04) number of electron 479.9999929 magnetization augmentation part 17.5280501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 2.4148 1.2389 1.2389 0.8500 0.8780 free energy = -0.639224717058E+03 energy without entropy= -0.639224717058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.3176467E-03 (-0.1412231E-04) number of electron 479.9999929 magnetization augmentation part 17.5283376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 2.5366 1.7496 1.1045 1.1045 0.9692 0.7802 free energy = -0.639225034704E+03 energy without entropy= -0.639225034704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3547901E-03 (-0.8511811E-05) number of electron 479.9999929 magnetization augmentation part 17.5285470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3989 2.6583 2.0551 1.1987 1.1987 0.7718 0.9547 0.9547 free energy = -0.639225389494E+03 energy without entropy= -0.639225389494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2724943E-03 (-0.4528890E-05) number of electron 479.9999929 magnetization augmentation part 17.5286306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4099 2.6093 2.4006 1.3583 1.3583 0.9590 0.9590 0.8173 0.8173 free energy = -0.639225661989E+03 energy without entropy= -0.639225661989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2268445E-03 (-0.3089255E-05) number of electron 479.9999929 magnetization augmentation part 17.5286069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5519 3.8762 2.5119 1.4767 1.4767 1.0489 1.0489 0.9435 0.7923 0.7923 free energy = -0.639225888833E+03 energy without entropy= -0.639225888833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1645128E-03 (-0.2955588E-05) number of electron 479.9999929 magnetization augmentation part 17.5286255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5591 4.2628 2.5519 1.8056 1.3041 1.3041 1.0100 1.0100 0.9245 0.7634 0.6549 free energy = -0.639226053346E+03 energy without entropy= -0.639226053346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.4911820E-04 (-0.9611651E-06) number of electron 479.9999929 magnetization augmentation part 17.5286255 magnetization free energy = -0.639226102464E+03 energy without entropy= -0.639226102464E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2145 2 -40.2145 3 -39.2689 4 -39.2689 5 -38.2782 6 -38.2782 7 -41.7817 8 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0.668E+02 -.122E+03 -.711E+01 -.734E+02 0.125E+03 0.663E+00 0.680E+01 -.296E+01 0.233E-04 0.107E-03 -.552E-04 ----------------------------------------------------------------------------------------------- 0.858E+01 0.586E-10 -.237E+02 0.289E-12 -.426E-13 -.207E-11 -.851E+01 0.000E+00 0.236E+02 -.575E-02 -.129E-12 0.167E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.98946 2.32151 3.43393 -0.029146 -0.006099 0.071629 12.04896 7.22949 3.43393 -0.029146 0.006099 0.071629 1.38342 7.16423 6.52112 -0.019551 0.002983 -0.075968 9.44292 2.38677 6.52112 -0.019551 -0.002983 -0.075968 1.40030 7.18993 10.86916 0.018842 -0.010637 -0.162238 9.45980 2.36107 10.86916 0.018842 0.010637 -0.162238 4.13502 2.40503 8.65188 -0.044027 -0.037810 0.228825 12.19452 7.14597 8.65188 -0.044027 0.037810 0.228825 6.73764 7.15656 5.06220 0.038848 -0.057581 0.385581 14.79714 2.39444 5.06220 0.038848 0.057581 0.385581 6.76771 7.16327 12.16729 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.3203429555 eV energy without entropy= -646.3203429555 energy(sigma->0) = -646.32034296 d Force = 0.6098104E-01[-0.882E-03, 0.123E+00] d Energy = 0.6385706E-01-0.288E-02 d Force =-0.6996450E+02[-0.680E+02,-0.719E+02] d Ewald =-0.6994734E+02-0.172E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2042818E-01 (-0.4552474E+00) number of electron 479.9999933 magnetization augmentation part 17.5327043 magnetization free energy = -0.639246481522E+03 energy without entropy= -0.639246481522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9492092E-02 (-0.1057441E-01) number of electron 479.9999933 magnetization augmentation part 17.5337528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7491 0.7491 free energy = -0.639255973614E+03 energy without entropy= -0.639255973614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4416049E-03 (-0.1852770E-03) number of electron 479.9999933 magnetization augmentation part 17.5334328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2913 1.2913 1.2913 free energy = -0.639255532009E+03 energy without entropy= -0.639255532009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.3330505E-03 (-0.1183097E-03) number of electron 479.9999933 magnetization augmentation part 17.5331020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3254 2.0640 1.1274 0.7846 free energy = -0.639255198959E+03 energy without entropy= -0.639255198959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.4427848E-04 (-0.3386137E-04) number of electron 479.9999933 magnetization augmentation part 17.5331020 magnetization free energy = -0.639255243237E+03 energy without entropy= -0.639255243237E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2112 2 -40.2112 3 -39.2711 4 -39.2711 5 -38.2773 6 -38.2773 7 -41.7902 8 -41.7902 9 -42.9583 10 -42.9583 11 -41.9815 12 -41.9815 13 -96.8713 14 -96.8713 15 -97.3847 16 -97.3847 17 -95.7713 18 -95.7713 19 -97.3610 20 -97.3610 21 -95.9308 22 -95.9308 23 -97.4174 24 -97.4174 25 -95.9660 26 -95.9660 27 -96.8966 28 -96.8966 29 -96.9962 30 -96.9962 31 -78.0840 32 -78.0840 33 -78.1980 34 -78.1980 35 -78.3115 36 -78.3115 37 -77.7291 38 -77.7291 39 -78.6897 40 -78.6897 41 -77.4023 42 -77.4023 43 -80.4466 44 -80.4466 45 -79.2484 46 -79.2484 47 -79.0424 48 -79.0424 49 -77.8524 50 -77.8524 51 -79.5233 52 -79.5233 53 -78.1945 54 -78.1945 55 -78.4710 56 -78.4710 57 -78.1789 58 -78.1789 59 -79.1682 60 -79.1682 61 -77.7790 62 -77.7790 63 -78.7513 64 -78.7513 65 -77.9554 66 -77.9554 67 -41.5916 68 -41.5916 69 -41.5768 70 -41.5768 71 -41.7475 72 -41.7475 73 -41.7329 74 -41.7329 75 -42.0984 76 -42.0984 77 -40.7251 78 -40.7251 79 -41.6836 80 -41.6836 81 -41.4733 82 -41.4733 83 -40.5756 84 -40.5756 85 -42.3240 86 -42.3240 87 -40.6624 88 -40.6624 89 -42.3567 90 -42.3567 91 -43.0085 92 -43.0085 93 -44.2463 94 -44.2463 95 -44.3690 96 -44.3690 97 -43.1015 98 -43.1015 99 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2.9379 0.00000 269 2.9879 0.00000 270 3.0610 0.00000 271 3.1026 0.00000 272 3.1667 0.00000 273 3.1699 0.00000 274 3.2102 0.00000 275 3.2677 0.00000 276 3.2732 0.00000 277 3.2964 0.00000 278 3.3370 0.00000 279 3.3482 0.00000 280 3.3930 0.00000 281 3.4315 0.00000 282 3.4429 0.00000 283 3.4668 0.00000 284 3.5045 0.00000 285 3.5607 0.00000 286 3.5688 0.00000 287 3.5942 0.00000 288 3.6006 0.00000 289 3.6657 0.00000 290 3.6865 0.00000 291 3.6872 0.00000 292 3.7694 0.00000 293 3.7838 0.00000 294 3.7951 0.00000 295 3.8253 0.00000 296 3.8286 0.00000 297 3.8501 0.00000 298 3.8780 0.00000 299 3.9416 0.00000 300 3.9427 0.00000 301 3.9847 0.00000 302 4.0400 0.00000 303 4.0501 0.00000 304 4.0658 0.00000 305 4.0726 0.00000 306 4.1410 0.00000 307 4.1657 0.00000 308 4.1951 0.00000 309 4.2310 0.00000 310 4.2544 0.00000 311 4.2900 0.00000 312 4.3188 0.00000 313 4.3476 0.00000 314 4.3789 0.00000 315 4.4508 0.00000 316 4.4702 0.00000 317 4.4720 0.00000 318 4.5056 0.00000 319 4.5186 0.00000 320 4.5225 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.9393 2.00000 2 -32.9393 2.00000 3 -31.9744 2.00000 4 -31.9744 2.00000 5 -30.9935 2.00000 6 -30.9935 2.00000 7 -25.0785 2.00000 8 -25.0785 2.00000 9 -24.1660 2.00000 10 -24.1659 2.00000 11 -23.8758 2.00000 12 -23.8758 2.00000 13 -23.7311 2.00000 14 -23.7309 2.00000 15 -23.5852 2.00000 16 -23.5852 2.00000 17 -23.3689 2.00000 18 -23.3682 2.00000 19 -23.3153 2.00000 20 -23.3146 2.00000 21 -23.0196 2.00000 22 -23.0194 2.00000 23 -22.9701 2.00000 24 -22.9700 2.00000 25 -22.8714 2.00000 26 -22.8708 2.00000 27 -22.8321 2.00000 28 -22.8320 2.00000 29 -22.7756 2.00000 30 -22.7753 2.00000 31 -22.6905 2.00000 32 -22.6901 2.00000 33 -22.5522 2.00000 34 -22.5522 2.00000 35 -22.3437 2.00000 36 -22.3435 2.00000 37 -22.3111 2.00000 38 -22.3096 2.00000 39 -22.2775 2.00000 40 -22.2757 2.00000 41 -21.9231 2.00000 42 -21.9230 2.00000 43 -17.1256 2.00000 44 -17.1216 2.00000 45 -17.0888 2.00000 46 -17.0859 2.00000 47 -17.0040 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-.185E-04 -.224E-03 -.745E-03 ----------------------------------------------------------------------------------------------- 0.717E+01 0.566E-11 -.234E+02 -.251E-12 0.995E-13 0.151E-11 -.704E+01 0.000E+00 0.231E+02 -.856E-02 0.332E-11 0.352E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.98702 2.32028 3.44676 -0.025364 -0.003723 0.063719 12.04652 7.23072 3.44676 -0.025364 0.003723 0.063719 1.38175 7.16526 6.51639 -0.017548 0.000302 -0.055234 9.44125 2.38574 6.51639 -0.017548 -0.000302 -0.055234 1.40022 7.19033 10.86909 0.019435 -0.012508 -0.163215 9.45972 2.36067 10.86909 0.019435 0.012508 -0.163215 4.13512 2.40543 8.65312 -0.046054 -0.037265 0.222219 12.19462 7.14557 8.65312 -0.046054 0.037265 0.222219 6.73711 7.15657 5.06265 0.043408 -0.053709 0.378741 14.79661 2.39443 5.06265 0.043408 0.053709 0.378741 6.76820 7.16227 12.16687 -0.001985 0.018770 -0.116748 14.82770 2.38873 12.16687 -0.001985 -0.018770 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8.70100 0.032964 -0.036803 -0.030838 1.54017 1.60206 8.70100 0.032964 0.036803 -0.030838 6.75453 3.17415 8.62563 -0.023357 -0.064583 -0.025372 14.81403 6.37685 8.62563 -0.023357 0.064583 -0.025372 6.76521 1.59340 8.63835 0.033531 -0.006554 -0.013099 14.82471 7.95760 8.63835 0.033531 0.006554 -0.013099 11.78904 5.30218 6.72115 -0.074851 -0.075960 -0.144108 3.72954 4.24882 6.72115 -0.074851 0.075960 -0.144108 11.77161 9.08207 10.52266 0.079511 -0.189655 -0.237863 3.71211 0.46893 10.52266 0.079511 0.189655 -0.237863 4.07570 5.08933 8.01596 -0.007293 -0.079751 -0.128316 12.13520 4.46167 8.01596 -0.007293 0.079751 -0.128316 4.06375 9.24494 9.20509 0.030642 -0.042424 -0.145322 12.12325 0.30606 9.20509 0.030642 0.042424 -0.145322 11.81175 5.68217 11.05000 -0.005600 0.000318 -0.242133 3.75225 3.86883 11.05000 -0.005600 -0.000318 -0.242133 11.81240 8.68575 6.20574 0.057418 0.101294 -0.064456 3.75290 0.86525 6.20574 0.057418 -0.101294 -0.064456 5.11154 3.09149 11.02229 -0.064763 -0.017482 -0.271517 13.17104 6.45951 11.02229 -0.064763 0.017482 -0.271517 5.15001 1.63164 6.31396 0.054602 -0.103559 -0.059109 13.20951 7.91936 6.31396 0.054602 0.103559 -0.059109 0.01495 1.51348 14.44647 -0.234258 -0.121886 -0.244302 8.07445 8.03752 14.44647 -0.234258 0.121886 -0.244302 0.00030 3.24822 2.75143 -0.284045 0.192046 0.280381 8.05980 6.30278 2.75143 -0.284045 -0.192046 0.280381 6.61370 5.66290 2.62603 0.160410 0.057423 0.138235 14.67320 3.88810 2.62603 0.160410 -0.057423 0.138235 6.63636 8.69607 14.51618 0.106508 -0.038747 -0.134169 14.69586 0.85493 14.51618 0.106508 0.038747 -0.134169 12.24167 3.32919 4.61204 0.049872 -0.155584 -0.030939 4.18217 6.22181 4.61204 0.049872 0.155584 -0.030939 12.23160 1.45248 12.55890 0.134886 0.168663 0.020893 4.17210 8.09852 12.55890 0.134886 -0.168663 0.020893 4.16945 6.50972 12.67152 0.083125 0.107885 0.005460 12.22895 3.04128 12.67152 0.083125 -0.107885 0.005460 4.18961 7.81278 4.49421 0.060270 -0.176874 -0.015163 12.24911 1.73822 4.49421 0.060270 0.176874 -0.015163 6.48058 5.29835 14.04464 -0.102409 -0.036548 0.131803 14.54008 4.25265 14.04464 -0.102409 0.036548 0.131803 6.53925 8.97065 3.12118 0.009352 0.030005 -0.061992 14.59875 0.58035 3.12118 0.009352 -0.030005 -0.061992 6.85740 4.40774 12.79772 -0.040184 0.188704 0.093181 14.91690 5.14326 12.79772 -0.040184 -0.188704 0.093181 6.87029 0.34501 4.36551 -0.053470 -0.115709 -0.152096 14.92979 9.20599 4.36551 -0.053470 0.115709 -0.152096 5.53350 6.42537 9.85557 -0.092785 0.057664 0.027280 13.59300 3.12563 9.85557 -0.092785 -0.057664 0.027280 5.55115 7.88041 7.39061 -0.086643 -0.162923 -0.295236 13.61065 1.67059 7.39061 -0.086643 0.162923 -0.295236 6.95438 5.74345 9.80778 0.151823 -0.076601 -0.027964 15.01388 3.80755 9.80778 0.151823 0.076601 -0.027964 6.94137 8.60408 7.40544 0.187283 0.006106 -0.259170 15.00087 0.94692 7.40544 0.187283 -0.006106 -0.259170 9.36314 6.25292 12.04414 -0.104504 0.094830 -0.021924 1.30364 3.29808 12.04414 -0.104504 -0.094830 -0.021924 9.35745 8.08625 5.20531 -0.076898 -0.041778 -0.042124 1.29795 1.46475 5.20531 -0.076898 0.041778 -0.042124 9.39252 6.50507 5.39277 -0.146193 0.139979 -0.014532 1.33302 3.04593 5.39277 -0.146193 -0.139979 -0.014532 9.41608 7.82917 11.88658 -0.138009 -0.119470 -0.026735 1.35658 1.72183 11.88658 -0.138009 0.119470 -0.026735 7.16498 5.12791 6.82973 -0.086619 0.236890 -0.243163 15.22448 4.42309 6.82973 -0.086619 -0.236890 -0.243163 7.15814 9.15797 10.40246 0.032195 -0.081038 -0.051989 15.21764 0.39303 10.40246 0.032195 0.081038 -0.051989 6.63778 4.39814 5.55267 -0.058665 -0.005980 -0.188516 14.69728 5.15286 5.55267 -0.058665 0.005980 -0.188516 6.64025 0.39564 11.65362 -0.028856 -0.203216 -0.024308 14.69975 9.15536 11.65362 -0.028856 0.203216 -0.024308 ----------------------------------------------------------------------------------- total drift: 0.113950 0.000000 -0.183340 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.3547755759 eV energy without entropy= -646.3547755758 energy(sigma->0) = -646.35477558 d Force = 0.3459692E-01[ 0.320E-01, 0.372E-01] d Energy = 0.3443262E-01 0.164E-03 d Force =-0.2109561E+02[-0.210E+02,-0.212E+02] d Ewald =-0.2109553E+02-0.830E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.034433 1 .order -0.034597 -0.037192 -0.032002 (g-gl).g = 0.375E+00 g.g = 0.372E+00 gl.gl = 0.187E+00 g(Force) = 0.372E+00 g(Stress)= 0.000E+00 ortho =-0.106E-02 gamma = 2.00260 trial = 0.10043 opt step = 0.40171 (harmonic = 0.71959) maximal distance =0.05134666 next E = -646.453587 (d E = -0.13324) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2122784E-01 (-0.4100663E+01) number of electron 479.9999933 magnetization augmentation part 17.5417380 magnetization free energy = -0.639233971123E+03 energy without entropy= -0.639233971123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.8652883E-01 (-0.9736080E-01) number of electron 479.9999933 magnetization augmentation part 17.5488106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7472 0.7472 free energy = -0.639320499951E+03 energy without entropy= -0.639320499951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4109104E-02 (-0.1725891E-02) number of electron 479.9999933 magnetization augmentation part 17.5453478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3098 1.2072 1.4123 free energy = -0.639316390847E+03 energy without entropy= -0.639316390847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.3162178E-02 (-0.1154322E-02) number of electron 479.9999933 magnetization augmentation part 17.5414023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 2.0602 1.1040 0.7537 free energy = -0.639313228670E+03 energy without entropy= -0.639313228670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4052877E-03 (-0.3091846E-03) number of electron 479.9999933 magnetization augmentation part 17.5424086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3184 2.3472 1.0885 1.0885 0.7492 free energy = -0.639313633957E+03 energy without entropy= -0.639313633957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1849355E-03 (-0.2419467E-04) number of electron 479.9999933 magnetization augmentation part 17.5429386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 2.4491 1.3088 1.3088 0.7917 0.9730 free energy = -0.639313818893E+03 energy without entropy= -0.639313818893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2633900E-03 (-0.7995462E-05) number of electron 479.9999933 magnetization augmentation part 17.5430909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4012 2.5842 1.9108 1.1227 1.1227 0.9135 0.7534 free energy = -0.639314082283E+03 energy without entropy= -0.639314082283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2498456E-03 (-0.5488294E-05) number of electron 479.9999933 magnetization augmentation part 17.5433079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 2.5334 1.7939 1.1408 1.1408 0.9741 0.9741 0.7117 free energy = -0.639314332129E+03 energy without entropy= -0.639314332129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1119130E-03 (-0.1145688E-05) number of electron 479.9999933 magnetization augmentation part 17.5433248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 2.6819 2.3354 1.4059 1.4059 0.9870 0.9870 0.7579 0.7135 free energy = -0.639314444042E+03 energy without entropy= -0.639314444042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2337896E-03 (-0.3554663E-05) number of electron 479.9999933 magnetization augmentation part 17.5433676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4818 3.4996 2.5220 1.4697 1.4697 0.9882 0.9882 0.9547 0.8046 0.6391 free energy = -0.639314677831E+03 energy without entropy= -0.639314677831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.9809352E-04 (-0.1477910E-05) number of electron 479.9999933 magnetization augmentation part 17.5433676 magnetization free energy = -0.639314775925E+03 energy without entropy= -0.639314775925E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2149 2 -40.2149 3 -39.2846 4 -39.2846 5 -38.2815 6 -38.2815 7 -41.8335 8 -41.8335 9 -43.0040 10 -43.0040 11 -42.0166 12 -42.0166 13 -96.8818 14 -96.8818 15 -97.4185 16 -97.4185 17 -95.7850 18 -95.7850 19 -97.3965 20 -97.3965 21 -95.9568 22 -95.9568 23 -97.4413 24 -97.4413 25 -95.9883 26 -95.9883 27 -96.9161 28 -96.9161 29 -97.0106 30 -97.0106 31 -78.1217 32 -78.1217 33 -78.2478 34 -78.2478 35 -78.3457 36 -78.3457 37 -77.7776 38 -77.7776 39 -78.7521 40 -78.7521 41 -77.4495 42 -77.4495 43 -80.4604 44 -80.4604 45 -79.2398 46 -79.2398 47 -79.0567 48 -79.0567 49 -77.8798 50 -77.8798 51 -79.5383 52 -79.5383 53 -78.2117 54 -78.2117 55 -78.5365 56 -78.5365 57 -78.1993 58 -78.1993 59 -79.2513 60 -79.2513 61 -77.8140 62 -77.8140 63 -78.8241 64 -78.8241 65 -77.9936 66 -77.9936 67 -41.6304 68 -41.6304 69 -41.6236 70 -41.6236 71 -41.8040 72 -41.8040 73 -41.7686 74 -41.7686 75 -42.1035 76 -42.1035 77 -40.7785 78 -40.7785 79 -41.7337 80 -41.7337 81 -41.5587 82 -41.5587 83 -40.6439 84 -40.6439 85 -42.3546 86 -42.3546 87 -40.7385 88 -40.7385 89 -42.3977 90 -42.3977 91 -42.9484 92 -42.9484 93 -44.2034 94 -44.2034 95 -44.3656 96 -44.3656 97 -43.0657 98 -43.0657 99 -42.3559 100 -42.3559 101 -41.1428 102 -41.1428 103 -41.1581 104 -41.1581 105 -42.4293 106 -42.4293 107 -42.3084 108 -42.3084 109 -43.7038 110 -43.7038 111 -41.2039 112 -41.2039 113 -42.5909 114 -42.5909 115 -41.7612 116 -41.7612 117 -41.8046 118 -41.8046 119 -41.7289 120 -41.7289 121 -41.8373 122 -41.8373 123 -41.0764 124 -41.0764 125 -42.7463 126 -42.7463 127 -42.7269 128 -42.7269 129 -41.1189 130 -41.1189 131 -41.9590 132 -41.9590 133 -41.6955 134 -41.6955 135 -42.4839 136 -42.4839 137 -41.2222 138 -41.2222 E-fermi : -3.1596 XC(G=0): -3.6840 alpha+bet : -2.6498 Fermi energy: -3.1595929951 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9435 2.00000 2 -32.9435 2.00000 3 -31.9879 2.00000 4 -31.9879 2.00000 5 -30.9983 2.00000 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-.730E-05 0.111E-03 0.727E+01 -.672E+02 -.122E+03 -.805E+01 0.741E+02 0.125E+03 0.746E+00 -.693E+01 -.296E+01 0.370E-04 0.190E-04 -.199E-03 0.727E+01 0.672E+02 -.122E+03 -.805E+01 -.741E+02 0.125E+03 0.746E+00 0.693E+01 -.296E+01 0.370E-04 -.190E-04 -.199E-03 ----------------------------------------------------------------------------------------------- 0.334E+01 0.578E-11 -.224E+02 -.504E-12 -.995E-13 0.327E-12 -.324E+01 0.000E+00 0.224E+02 0.409E-03 0.512E-12 0.222E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97972 2.31659 3.48527 -0.005434 0.005658 0.065903 12.03922 7.23441 3.48527 -0.005434 -0.005658 0.065903 1.37674 7.16833 6.50221 -0.018437 -0.006626 -0.028477 9.43624 2.38267 6.50221 -0.018437 0.006626 -0.028477 1.39998 7.19156 10.86887 0.022826 -0.021349 -0.168499 9.45948 2.35944 10.86887 0.022826 0.021349 -0.168499 4.13542 2.40661 8.65685 -0.053827 -0.032973 0.202364 12.19492 7.14439 8.65685 -0.053827 0.032973 0.202364 6.73550 7.15659 5.06398 0.052411 -0.037206 0.347156 14.79500 2.39441 5.06398 0.052411 0.037206 0.347156 6.76967 7.15926 12.16561 -0.012713 0.025844 -0.087184 14.82917 2.39174 12.16561 -0.012713 -0.025844 -0.087184 11.96089 2.38095 8.45804 -0.069283 0.000375 0.075103 3.90139 7.17005 8.45804 -0.069283 -0.000375 0.075103 2.73034 9.39758 4.46969 -0.072761 -0.119367 0.148719 10.78984 0.15342 4.46969 -0.072761 0.119367 0.148719 2.67966 4.93042 12.43076 0.021571 -0.004964 0.034945 10.73916 4.62058 12.43076 0.021571 0.004964 0.034945 2.73393 4.70727 4.64442 -0.109477 0.088349 0.110155 10.79343 4.84373 4.64442 -0.109477 -0.088349 0.110155 2.71315 0.06992 12.22571 -0.015573 0.016652 0.099238 10.77265 9.48108 12.22571 -0.015573 -0.016652 0.099238 6.70217 2.38096 4.59782 0.134710 0.063180 0.056492 14.76167 7.17004 4.59782 0.134710 -0.063180 0.056492 6.70480 2.43646 12.20481 -0.012162 -0.037523 0.043269 14.76430 7.11454 12.20481 -0.012162 0.037523 0.043269 0.26913 9.39401 8.51484 -0.012109 -0.052135 0.099363 8.32863 0.15699 8.51484 -0.012109 0.052135 0.099363 0.25574 4.91214 8.49528 -0.020020 0.085426 0.026748 8.31524 4.63886 8.49528 -0.020020 -0.085426 0.026748 2.09239 2.39112 8.48329 0.025442 -0.034122 0.028366 10.15189 7.15988 8.48329 0.025442 0.034122 0.028366 6.19821 2.37796 8.44473 -0.043984 0.007365 -0.040640 14.25771 7.17304 8.44473 -0.043984 -0.007365 -0.040640 4.13386 4.18927 7.60890 0.060772 0.019857 0.090867 12.19336 5.36173 7.60890 0.060772 -0.019857 0.090867 4.09110 0.59395 9.59673 -0.056658 0.063053 0.232114 12.15060 8.95705 9.59673 -0.056658 -0.063053 0.232114 4.27549 1.49663 6.73824 -0.073468 0.125896 -0.070124 12.33499 8.05437 6.73824 -0.073468 -0.125896 -0.070124 4.37666 3.39717 10.42175 0.012802 0.013345 0.232336 12.43616 6.15383 10.42175 0.012802 -0.013345 0.232336 7.13876 6.34165 3.08537 0.270056 0.035556 -0.347846 15.19826 3.20935 3.08537 0.270056 -0.035556 -0.347846 7.15949 7.97905 14.11088 0.265986 0.087073 0.345264 15.21899 1.57195 14.11088 0.265986 -0.087073 0.345264 4.77799 7.01087 4.48642 -0.083728 -0.034170 -0.046082 12.83749 2.54013 4.48642 -0.083728 0.034170 -0.046082 4.76608 7.30584 12.69784 -0.096369 0.012238 -0.073011 12.82558 2.24516 12.69784 -0.096369 -0.012238 -0.073011 6.86146 8.95645 4.03659 -0.048928 -0.038410 -0.070893 14.92096 0.59455 4.03659 -0.048928 0.038410 -0.070893 6.87855 5.33730 13.16133 -0.039088 0.002355 0.039589 14.93805 4.21370 13.16133 -0.039088 -0.002355 0.039589 6.31467 8.12430 6.79740 -0.039374 0.103107 0.317215 14.37417 1.42670 6.79740 -0.039374 -0.103107 0.317215 6.34840 6.26476 10.37403 -0.058744 0.046198 -0.066422 14.40790 3.28624 10.37403 -0.058744 -0.046198 -0.066422 8.79906 7.27669 5.23277 0.037248 -0.086907 -0.044753 0.73956 2.27431 5.23277 0.037248 0.086907 -0.044753 8.80621 7.04738 11.82656 0.118090 0.057970 0.073481 0.74671 2.50362 11.82656 0.118090 -0.057970 0.073481 6.75390 5.29707 5.92637 0.181728 0.032431 0.228570 14.81340 4.25393 5.92637 0.181728 -0.032431 0.228570 6.72389 9.02882 11.27474 0.000920 0.087682 0.169364 14.78339 0.52218 11.27474 0.000920 -0.087682 0.169364 9.57678 6.36560 8.57282 -0.019985 -0.017663 -0.007616 1.51728 3.18540 8.57282 -0.019985 0.017663 -0.007616 9.60419 7.94845 8.70082 -0.003258 -0.010015 -0.020074 1.54469 1.60255 8.70082 -0.003258 0.010015 -0.020074 6.75078 3.17330 8.62725 0.013276 -0.026439 -0.021293 14.81028 6.37770 8.62725 0.013276 0.026439 -0.021293 6.76320 1.59269 8.63731 0.033232 0.015366 -0.014705 14.82270 7.95831 8.63731 0.033232 -0.015366 -0.014705 11.78908 5.30675 6.71952 -0.028392 -0.097272 -0.019132 3.72958 4.24425 6.71952 -0.028392 0.097272 -0.019132 11.76908 9.08356 10.52093 0.059062 -0.197831 -0.177235 3.70958 0.46744 10.52093 0.059062 0.197831 -0.177235 4.07749 5.08955 8.01510 -0.026265 -0.013308 -0.121171 12.13699 4.46145 8.01510 -0.026265 0.013308 -0.121171 4.06259 9.25116 9.20462 0.027928 -0.193233 -0.215395 12.12209 0.29984 9.20462 0.027928 0.193233 -0.215395 11.81762 5.67936 11.04698 -0.096043 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8.60721 7.40380 0.308497 0.062233 -0.206513 14.99415 0.94379 7.40380 0.308497 -0.062233 -0.206513 9.36303 6.25529 12.04701 -0.025478 -0.015718 0.012320 1.30353 3.29571 12.04701 -0.025478 0.015718 0.012320 9.35717 8.08605 5.20181 -0.007441 0.044253 -0.041963 1.29767 1.46495 5.20181 -0.007441 -0.044253 -0.041963 9.39088 6.50707 5.39556 -0.044301 0.034373 0.013716 1.33138 3.04393 5.39556 -0.044301 -0.034373 0.013716 9.41816 7.82835 11.88856 -0.085597 -0.050768 -0.020898 1.35866 1.72265 11.88856 -0.085597 0.050768 -0.020898 7.16601 5.12399 6.82220 -0.026514 0.234205 -0.097953 15.22551 4.42701 6.82220 -0.026514 -0.234205 -0.097953 7.15793 9.15848 10.40678 0.076538 -0.077578 -0.130332 15.21743 0.39252 10.40678 0.076538 0.077578 -0.130332 6.63762 4.40085 5.55077 -0.082561 -0.168544 -0.272852 14.69712 5.15015 5.55077 -0.082561 0.168544 -0.272852 6.63889 0.39499 11.65282 -0.037493 -0.085615 0.031326 14.69839 9.15601 11.65282 -0.037493 0.085615 0.031326 ----------------------------------------------------------------------------------- total drift: 0.098877 0.000000 0.020898 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.4304133328 eV energy without entropy= -646.4304133328 energy(sigma->0) = -646.43041333 d Force = 0.7429432E-01[ 0.526E-01, 0.960E-01] d Energy = 0.7563776E-01-0.134E-02 d Force =-0.6161755E+02[-0.604E+02,-0.629E+02] d Ewald =-0.6161265E+02-0.490E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3920202E+00 (-0.1642718E+02) number of electron 479.9999980 magnetization augmentation part 17.5422344 magnetization free energy = -0.638922657646E+03 energy without entropy= -0.638922657646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3652244E+00 (-0.4217676E+00) number of electron 479.9999980 magnetization augmentation part 17.5704015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7416 0.7416 free energy = -0.639287882003E+03 energy without entropy= -0.639287882003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1805573E-01 (-0.7733409E-02) number of electron 479.9999980 magnetization augmentation part 17.5515399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 1.2873 1.2873 free energy = -0.639269826274E+03 energy without entropy= -0.639269826274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1319390E-01 (-0.5043297E-02) number of electron 479.9999980 magnetization augmentation part 17.5370891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 2.0069 1.0756 0.7518 free energy = -0.639256632379E+03 energy without entropy= -0.639256632379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9881555E-03 (-0.1232076E-02) number of electron 479.9999980 magnetization augmentation part 17.5400388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2925 2.3320 1.0352 1.0352 0.7676 free energy = -0.639257620535E+03 energy without entropy= -0.639257620535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2554607E-03 (-0.1088933E-03) number of electron 479.9999980 magnetization augmentation part 17.5428401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 2.3866 1.2477 1.2477 0.8077 0.9483 free energy = -0.639257875995E+03 energy without entropy= -0.639257875995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.5042244E-03 (-0.3146713E-04) number of electron 479.9999980 magnetization augmentation part 17.5433639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 2.5099 1.7064 1.1218 1.1218 0.9370 0.7861 free energy = -0.639258380220E+03 energy without entropy= -0.639258380220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.5550968E-03 (-0.1711847E-04) number of electron 479.9999980 magnetization augmentation part 17.5439184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 2.5945 2.0469 1.1911 1.1911 0.7661 0.9448 0.9448 free energy = -0.639258935317E+03 energy without entropy= -0.639258935317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.4086445E-03 (-0.7140120E-05) number of electron 479.9999980 magnetization augmentation part 17.5440090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 2.5425 2.3084 1.3394 1.3394 0.9689 0.9689 0.8158 0.8158 free energy = -0.639259343961E+03 energy without entropy= -0.639259343961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3341600E-03 (-0.4513401E-05) number of electron 479.9999980 magnetization augmentation part 17.5439211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5101 3.5606 2.5089 1.4606 1.4606 1.0340 1.0340 0.8802 0.8802 0.7716 free energy = -0.639259678121E+03 energy without entropy= -0.639259678121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3131989E-03 (-0.6208946E-05) number of electron 479.9999980 magnetization augmentation part 17.5439908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4998 3.9207 2.5493 1.6189 1.2634 1.2634 1.0243 1.0243 0.9150 0.7443 0.6745 free energy = -0.639259991320E+03 energy without entropy= -0.639259991320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.7852497E-04 (-0.1532130E-05) number of electron 479.9999980 magnetization augmentation part 17.5439908 magnetization free energy = -0.639260069845E+03 energy without entropy= -0.639260069845E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2201 2 -40.2201 3 -39.3078 4 -39.3078 5 -38.2897 6 -38.2897 7 -41.9149 8 -41.9149 9 -43.0911 10 -43.0911 11 -42.0874 12 -42.0874 13 -96.8993 14 -96.8993 15 -97.4789 16 -97.4789 17 -95.8111 18 -95.8111 19 -97.4594 20 -97.4594 21 -96.0059 22 -96.0059 23 -97.4822 24 -97.4822 25 -96.0298 26 -96.0298 27 -96.9514 28 -96.9514 29 -97.0367 30 -97.0367 31 -78.1922 32 -78.1922 33 -78.3407 34 -78.3407 35 -78.4115 36 -78.4115 37 -77.8692 38 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----------------------------------------------------------------------------------- 3.96511 2.30922 3.56229 0.006512 0.030116 0.051576 12.02461 7.24178 3.56229 0.006512 -0.030116 0.051576 1.36671 7.17449 6.47385 0.000417 -0.020004 0.045892 9.42621 2.37651 6.47385 0.000417 0.020004 0.045892 1.39950 7.19401 10.86845 0.032314 -0.030983 -0.181252 9.45900 2.35699 10.86845 0.032314 0.030983 -0.181252 4.13601 2.40897 8.66430 -0.069058 -0.031754 0.152690 12.19551 7.14203 8.66430 -0.069058 0.031754 0.152690 6.73229 7.15664 5.06664 0.075465 0.001721 0.297174 14.79179 2.39436 5.06664 0.075465 -0.001721 0.297174 6.77261 7.15325 12.16309 -0.040296 0.035288 -0.037199 14.83211 2.39775 12.16309 -0.040296 -0.035288 -0.037199 11.95334 2.37680 8.45702 -0.059392 0.000052 0.067076 3.89384 7.17420 8.45702 -0.059392 -0.000052 0.067076 2.73345 9.36655 4.47121 -0.102766 -0.075942 0.153731 10.79295 0.18445 4.47121 -0.102766 0.075942 0.153731 2.67939 4.93134 12.42254 0.040400 0.003146 0.032273 10.73889 4.61966 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4.09181 0.59701 9.59945 0.009718 0.327494 0.214447 12.15131 8.95399 9.59945 0.009718 -0.327494 0.214447 4.25990 1.51079 6.72421 0.046345 0.048968 -0.271207 12.31940 8.04021 6.72421 0.046345 -0.048968 -0.271207 4.37695 3.38509 10.42617 -0.091494 0.088821 0.003272 12.43645 6.16591 10.42617 -0.091494 -0.088821 0.003272 7.12084 6.38127 3.05026 0.942562 -0.313174 -0.523892 15.18034 3.16973 3.05026 0.942562 0.313174 -0.523892 7.14918 7.94189 14.15067 0.766158 0.594799 0.513859 15.20868 1.60911 14.15067 0.766158 -0.594799 0.513859 4.78138 7.01303 4.50839 -0.006210 -0.101103 -0.141975 12.84088 2.53797 4.50839 -0.006210 0.101103 -0.141975 4.76465 7.30298 12.69944 0.118098 -0.043319 -0.070651 12.82415 2.24802 12.69944 0.118098 0.043319 -0.070651 6.84848 8.96551 4.04929 -0.167004 -0.385377 -0.508947 14.90798 0.58549 4.04929 -0.167004 0.385377 -0.508947 6.87344 5.32699 13.15055 -0.244424 0.353546 0.604061 14.93294 4.22401 13.15055 -0.244424 -0.353546 0.604061 6.31767 8.11811 6.79780 -0.087513 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-0.076900 14.91025 5.14832 12.79440 -0.067491 0.284639 -0.076900 6.87047 0.35710 4.36176 -0.096343 0.173887 -0.209650 14.92997 9.19390 4.36176 -0.096343 -0.173887 -0.209650 5.52560 6.40598 9.84440 0.027674 0.098958 0.151572 13.58510 3.14502 9.84440 0.027674 -0.098958 0.151572 5.56337 7.89301 7.40008 -0.365156 -0.334451 -0.246473 13.62287 1.65799 7.40008 -0.365156 0.334451 -0.246473 6.95060 5.73501 9.79732 0.109420 0.008101 0.084639 15.01010 3.81599 9.79732 0.109420 -0.008101 0.084639 6.92121 8.61346 7.40052 0.548214 0.179814 -0.100731 14.98071 0.93754 7.40052 0.548214 -0.179814 -0.100731 9.36280 6.26002 12.05277 0.135463 -0.245351 0.081016 1.30330 3.29098 12.05277 0.135463 0.245351 0.081016 9.35662 8.08564 5.19482 0.127867 0.220325 -0.033545 1.29712 1.46536 5.19482 0.127867 -0.220325 -0.033545 9.38759 6.51107 5.40115 0.148558 -0.168996 0.083702 1.32809 3.03993 5.40115 0.148558 0.168996 0.083702 9.42232 7.82672 11.89253 0.016973 0.084185 -0.009914 1.36282 1.72428 11.89253 0.016973 -0.084185 -0.009914 7.16807 5.11615 6.80713 0.100404 0.224709 0.206652 15.22757 4.43485 6.80713 0.100404 -0.224709 0.206652 7.15751 9.15950 10.41544 0.162150 -0.071941 -0.283763 15.21701 0.39150 10.41544 0.162150 0.071941 -0.283763 6.63730 4.40626 5.54699 -0.135646 -0.506342 -0.444616 14.69680 5.14474 5.54699 -0.135646 0.506342 -0.444616 6.63616 0.39368 11.65123 -0.061805 0.148355 0.142784 14.69566 9.15732 11.65123 -0.061805 -0.148355 0.142784 ----------------------------------------------------------------------------------- total drift: 0.131625 -0.000000 -0.079700 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.4086678318 eV energy without entropy= -646.4086678318 energy(sigma->0) = -646.40866783 d Force =-0.3527545E-01[-0.176E+00, 0.105E+00] d Energy =-0.2174550E-01-0.135E-01 d Force =-0.1160329E+03[-0.111E+03,-0.121E+03] d Ewald =-0.1159507E+03-0.821E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5860481E-01 (-0.6430800E+01) number of electron 479.9999935 magnetization augmentation part 17.5632960 magnetization free energy = -0.639201386509E+03 energy without entropy= -0.639201386509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1360891E+00 (-0.1544206E+00) number of electron 479.9999935 magnetization augmentation part 17.5622072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7476 0.7476 free energy = -0.639337475639E+03 energy without entropy= -0.639337475639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6997832E-02 (-0.2957959E-02) number of electron 479.9999935 magnetization augmentation part 17.5524214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2207 1.2207 1.2207 free energy = -0.639330477807E+03 energy without entropy= -0.639330477807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5053445E-02 (-0.1340606E-02) number of electron 479.9999935 magnetization augmentation part 17.5492353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3424 2.0367 1.1489 0.8416 free energy = -0.639325424362E+03 energy without entropy= -0.639325424362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.6927232E-04 (-0.4692697E-03) number of electron 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-------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 89173.17207 90304.35718************ -0.00000 -0.00000 86.95276 Hartree 97088.47206 97497.57234-89782.29173 -0.00000 -0.00000 39.51547 E(xc) -2038.79639 -2033.37251 -2042.30417 -0.00000 -0.00000 0.28434 Local ************************183605.63807 0.00000 -0.00000 -111.89487 n-local 79.04409 81.27285 76.98794 -0.00000 0.00000 -0.10856 augment -42.41879 -53.26553 -36.33758 0.00000 0.00000 -0.98108 Kinetic 8315.24551 8115.11911 8426.76385 0.00000 -0.00000 -13.79191 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.25476 -8.12073 -8.48088 -0.00000 0.00000 0.11246 ------------------------------------------------------------------------------------- Total -5.37195 -3.33029 -9.51585 0.00000 0.00000 0.08862 in kB -2.15022 -1.33301 -3.80889 0.00000 0.00000 0.03547 external pressure = -2.43 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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0.775E+01 -.675E+02 -.122E+03 -.859E+01 0.745E+02 0.125E+03 0.793E+00 -.700E+01 -.296E+01 0.541E-04 -.149E-03 0.186E-02 0.775E+01 0.675E+02 -.122E+03 -.859E+01 -.745E+02 0.125E+03 0.793E+00 0.700E+01 -.296E+01 0.541E-04 0.149E-03 0.186E-02 ----------------------------------------------------------------------------------------------- 0.875E+00 0.107E-10 -.217E+02 -.178E-13 -.568E-13 0.182E-11 -.781E+00 0.000E+00 0.218E+02 0.236E-01 0.272E-12 -.146E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97425 2.31383 3.51411 -0.000347 0.013091 0.060419 12.03375 7.23717 3.51411 -0.000347 -0.013091 0.060419 1.37298 7.17064 6.49159 -0.005044 -0.013961 -0.006040 9.43248 2.38036 6.49159 -0.005044 0.013961 -0.006040 1.39980 7.19248 10.86871 0.026906 -0.023920 -0.171488 9.45930 2.35852 10.86871 0.026906 0.023920 -0.171488 4.13564 2.40749 8.65964 -0.060326 -0.033167 0.183014 12.19514 7.14351 8.65964 -0.060326 0.033167 0.183014 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----------------------------------------------------------------------------------- total drift: 0.117069 0.000000 -0.034872 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.4534082636 eV energy without entropy= -646.4534082636 energy(sigma->0) = -646.45340826 d Force = 0.4984134E-01[-0.102E-01, 0.110E+00] d Energy = 0.4474043E-01 0.510E-02 d Force = 0.7145110E+02[ 0.733E+02, 0.696E+02] d Ewald = 0.7142869E+02 0.224E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.4811888E-01 (-0.1093195E+01) number of electron 479.9999964 magnetization augmentation part 17.5631497 magnetization free energy = -0.639373612511E+03 energy without entropy= -0.639373612511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2234107E-01 (-0.2526077E-01) number of electron 479.9999964 magnetization augmentation part 17.5627510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7558 0.7558 free energy = -0.639395953582E+03 energy without entropy= -0.639395953582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1146351E-02 (-0.4752308E-03) number of electron 479.9999964 magnetization augmentation part 17.5611170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 1.2721 1.2721 free energy = -0.639394807231E+03 energy without entropy= -0.639394807231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.7094073E-03 (-0.2722335E-03) number of electron 479.9999964 magnetization augmentation part 17.5613038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 2.0639 1.1253 0.8014 free energy = -0.639394097824E+03 energy without entropy= -0.639394097824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9595177E-04 (-0.8617151E-04) number of electron 479.9999964 magnetization augmentation part 17.5613038 magnetization free energy = -0.639394193776E+03 energy without entropy= -0.639394193776E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2262 2 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6.93049 8.61203 7.40017 0.406287 0.120334 -0.108879 14.98999 0.93897 7.40017 0.406287 -0.120334 -0.108879 9.36323 6.25715 12.05088 0.040992 -0.098955 0.042144 1.30373 3.29385 12.05088 0.040992 0.098955 0.042144 9.35727 8.08689 5.19720 0.017332 0.067590 -0.036626 1.29777 1.46411 5.19720 0.017332 -0.067590 -0.036626 9.38919 6.50906 5.39931 0.056477 -0.072835 0.048934 1.32969 3.04194 5.39931 0.056477 0.072835 0.048934 9.42020 7.82736 11.89080 0.007163 0.063491 -0.008701 1.36070 1.72364 11.89080 0.007163 -0.063491 -0.008701 7.16745 5.12155 6.81326 0.079606 0.193332 0.147945 15.22695 4.42945 6.81326 0.079606 -0.193332 0.147945 7.15875 9.15835 10.41016 0.053470 -0.089851 -0.064681 15.21825 0.39265 10.41016 0.053470 0.089851 -0.064681 6.63642 4.40120 5.54515 -0.066042 -0.113933 -0.242577 14.69592 5.14980 5.54515 -0.066042 0.113933 -0.242577 6.63679 0.39422 11.65260 -0.049542 0.068379 0.100770 14.69629 9.15678 11.65260 -0.049542 -0.068379 0.100770 ----------------------------------------------------------------------------------- total drift: 0.040329 0.000000 -0.040908 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.5316031041 eV energy without entropy= -646.5316031041 energy(sigma->0) = -646.53160310 d Force = 0.7667073E-01[ 0.600E-01, 0.933E-01] d Energy = 0.7819484E-01-0.152E-02 d Force =-0.1894219E+02[-0.187E+02,-0.192E+02] d Ewald =-0.1894422E+02 0.203E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.078195 1 .order -0.076671 -0.093348 -0.059994 (g-gl).g = 0.250E+00 g.g = 0.435E+00 gl.gl = 0.372E+00 g(Force) = 0.435E+00 g(Stress)= 0.000E+00 ortho = 0.272E-01 gamma = 0.67128 trial = 0.20581 opt step = 0.43933 (harmonic = 0.57600) maximal distance =0.03897610 next E = -646.567865 (d E = -0.11446) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1286870E-01 (-0.1408304E+01) number of electron 480.0000007 magnetization augmentation part 17.5774302 magnetization free energy = -0.639406966528E+03 energy without entropy= -0.639406966528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2851757E-01 (-0.3280997E-01) number of electron 480.0000007 magnetization augmentation part 17.5776347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7612 0.7612 free energy = -0.639435484101E+03 energy without entropy= -0.639435484101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1717125E-02 (-0.6145890E-03) number of electron 480.0000007 magnetization augmentation part 17.5759279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2794 1.2794 1.2794 free energy = -0.639433766976E+03 energy without entropy= -0.639433766976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1265805E-02 (-0.3602308E-03) number of electron 480.0000007 magnetization augmentation part 17.5758194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 2.0833 1.1196 0.8002 free energy = -0.639432501171E+03 energy without entropy= -0.639432501171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1257368E-03 (-0.1140179E-03) number of electron 480.0000007 magnetization augmentation part 17.5758296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3493 2.3436 1.1391 1.1391 0.7756 free energy = -0.639432626908E+03 energy without entropy= -0.639432626908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1273513E-03 (-0.1015544E-04) number of electron 480.0000007 magnetization augmentation part 17.5756544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 2.4524 1.3531 1.3531 0.8816 0.8816 free energy = -0.639432754259E+03 energy without entropy= -0.639432754259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1651706E-03 (-0.4910541E-05) number of electron 480.0000007 magnetization augmentation part 17.5757034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 2.4973 1.3010 1.3010 0.7917 1.1099 1.1099 free energy = -0.639432919430E+03 energy without entropy= -0.639432919430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1295015E-03 (-0.2136269E-05) number of electron 480.0000007 magnetization augmentation part 17.5758002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3614 2.5287 2.0566 1.2396 1.2396 0.8729 0.8729 0.7195 free energy = -0.639433048931E+03 energy without entropy= -0.639433048931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1212710E-03 (-0.1286401E-05) number of electron 480.0000007 magnetization augmentation part 17.5758748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4545 2.8897 2.3330 1.4168 1.4168 1.0631 1.0631 0.7766 0.6767 free energy = -0.639433170202E+03 energy without entropy= -0.639433170202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1478463E-03 (-0.2021212E-05) number of electron 480.0000007 magnetization augmentation part 17.5758992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5919 4.0380 2.5772 1.4879 1.4879 1.1570 1.1570 0.9741 0.8279 0.6198 free energy = -0.639433318048E+03 energy without entropy= -0.639433318048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.7832387E-04 (-0.1129495E-05) number of electron 480.0000007 magnetization augmentation part 17.5758992 magnetization free energy = -0.639433396372E+03 energy without entropy= -0.639433396372E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2446 2 -40.2446 3 -39.3276 4 -39.3276 5 -38.3016 6 -38.3016 7 -41.9241 8 -41.9241 9 -43.1068 10 -43.1068 11 -42.0888 12 -42.0888 13 -96.9352 14 -96.9352 15 -97.4912 16 -97.4912 17 -95.8112 18 -95.8112 19 -97.4623 20 -97.4623 21 -95.9788 22 -95.9788 23 -97.5169 24 -97.5169 25 -96.0361 26 -96.0361 27 -96.9820 28 -96.9820 29 -97.0569 30 -97.0569 31 -78.2081 32 -78.2081 33 -78.3454 34 -78.3454 35 -78.4250 36 -78.4250 37 -77.8748 38 -77.8748 39 -78.8877 40 -78.8877 41 -77.5393 42 -77.5393 43 -80.4840 44 -80.4840 45 -79.2165 46 -79.2165 47 -79.1084 48 -79.1084 49 -77.9363 50 -77.9363 51 -79.5846 52 -79.5846 53 -78.2393 54 -78.2393 55 -78.6735 56 -78.6735 57 -78.2520 58 -78.2520 59 -79.4041 60 -79.4041 61 -77.8746 62 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3.8445 0.00000 298 3.8762 0.00000 299 3.9045 0.00000 300 3.9250 0.00000 301 3.9808 0.00000 302 4.0311 0.00000 303 4.0364 0.00000 304 4.0542 0.00000 305 4.1109 0.00000 306 4.1330 0.00000 307 4.1379 0.00000 308 4.1590 0.00000 309 4.2173 0.00000 310 4.2227 0.00000 311 4.2487 0.00000 312 4.2857 0.00000 313 4.3532 0.00000 314 4.3554 0.00000 315 4.3834 0.00000 316 4.4185 0.00000 317 4.4390 0.00000 318 4.4799 0.00000 319 4.4835 0.00000 320 4.5043 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.9731 2.00000 2 -32.9731 2.00000 3 -32.0315 2.00000 4 -32.0315 2.00000 5 -31.0194 2.00000 6 -31.0194 2.00000 7 -25.1524 2.00000 8 -25.1524 2.00000 9 -24.2262 2.00000 10 -24.2261 2.00000 11 -23.9929 2.00000 12 -23.9927 2.00000 13 -23.8793 2.00000 14 -23.8793 2.00000 15 -23.7043 2.00000 16 -23.7043 2.00000 17 -23.5678 2.00000 18 -23.5671 2.00000 19 -23.5201 2.00000 20 -23.5195 2.00000 21 -23.2819 2.00000 22 -23.2818 2.00000 23 -23.0758 2.00000 24 -23.0755 2.00000 25 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4.37654 3.38755 10.42860 -0.041871 0.037790 -0.082793 12.43604 6.16345 10.42860 -0.041871 -0.037790 -0.082793 7.13292 6.37498 3.04679 -0.232906 0.095951 -0.061737 15.19242 3.17602 3.04679 -0.232906 -0.095951 -0.061737 7.15912 7.95149 14.15340 -0.203785 -0.001913 0.001528 15.21862 1.59951 14.15340 -0.203785 0.001913 0.001528 4.77993 7.01153 4.50384 0.137116 -0.011687 -0.130838 12.83943 2.53947 4.50384 0.137116 0.011687 -0.130838 4.76446 7.30322 12.69778 0.177193 -0.057967 -0.050380 12.82396 2.24778 12.69778 0.177193 0.057967 -0.050380 6.84846 8.96079 4.04262 0.024564 -0.092366 0.193312 14.90796 0.59021 4.04262 0.024564 0.092366 0.193312 6.87170 5.33112 13.15736 0.027960 0.091873 -0.093820 14.93120 4.21988 13.15736 0.027960 -0.091873 -0.093820 6.31617 8.12113 6.80388 0.006914 0.082480 0.067522 14.37567 1.42987 6.80388 0.006914 -0.082480 0.067522 6.35041 6.27443 10.36252 0.043777 -0.055855 -0.102338 14.40991 3.27657 10.36252 0.043777 0.055855 -0.102338 8.80466 7.27425 5.21637 -0.099361 0.075753 -0.089294 0.74516 2.27675 5.21637 -0.099361 -0.075753 -0.089294 8.81024 7.05136 11.84386 -0.118034 -0.065358 0.034716 0.75074 2.49964 11.84386 -0.118034 0.065358 0.034716 6.76030 5.29806 5.92565 -0.039438 -0.164622 -0.304250 14.81980 4.25294 5.92565 -0.039438 0.164622 -0.304250 6.73373 9.03034 11.28840 0.104165 -0.126858 -0.118618 14.79323 0.52066 11.28840 0.104165 0.126858 -0.118618 9.57765 6.36356 8.57626 0.003320 0.021919 -0.008075 1.51815 3.18744 8.57626 0.003320 -0.021919 -0.008075 9.61134 7.94781 8.70028 -0.044136 0.022831 -0.001108 1.55184 1.60319 8.70028 -0.044136 -0.022831 -0.001108 6.74514 3.17186 8.62970 0.014908 -0.025672 -0.032784 14.80464 6.37914 8.62970 0.014908 0.025672 -0.032784 6.76043 1.59214 8.63521 0.020957 0.043084 -0.015870 14.81993 7.95886 8.63521 0.020957 -0.043084 -0.015870 11.78927 5.31223 6.71830 0.022414 -0.111633 0.126844 3.72977 4.23877 6.71830 0.022414 0.111633 0.126844 11.76562 9.08181 10.51519 -0.078218 -0.147722 0.169213 3.70612 0.46919 10.51519 -0.078218 0.147722 0.169213 4.07973 5.09072 8.01118 -0.044004 0.059954 -0.094663 12.13923 4.46028 8.01118 -0.044004 -0.059954 -0.094663 4.06113 9.25536 9.19814 0.028149 0.072698 -0.060714 12.12063 0.29564 9.19814 0.028149 -0.072698 -0.060714 11.82429 5.67281 11.03853 -0.232042 -0.132752 -0.029561 3.76479 3.87819 11.03853 -0.232042 0.132752 -0.029561 11.81115 8.70837 6.20775 0.204113 0.005076 0.019142 3.75165 0.84263 6.20775 0.204113 -0.005076 0.019142 5.10451 3.08816 11.02998 0.241060 -0.163827 -0.035567 13.16401 6.46284 11.02998 0.241060 0.163827 -0.035567 5.15674 1.62106 6.33530 -0.124687 -0.169770 -0.007047 13.21624 7.92994 6.33530 -0.124687 0.169770 -0.007047 0.03069 1.45875 14.39064 0.102664 -0.123065 -0.100664 8.09019 8.09225 14.39064 0.102664 0.123065 -0.100664 0.00897 3.30621 2.82480 0.087940 0.208189 0.119184 8.06847 6.24479 2.82480 0.087940 -0.208189 0.119184 6.61705 5.65336 2.64523 0.172197 0.051394 0.131745 14.67655 3.89764 2.64523 0.172197 -0.051394 0.131745 6.64719 8.71231 14.48315 0.114628 -0.056064 -0.104692 14.70669 0.83869 14.48315 0.114628 0.056064 -0.104692 12.24768 3.32940 4.59505 -0.098215 -0.029687 0.040898 4.18818 6.22160 4.59505 -0.098215 0.029687 0.040898 12.24337 1.45808 12.55228 -0.074023 -0.037708 -0.008656 4.18387 8.09292 12.55228 -0.074023 0.037708 -0.008656 4.17232 6.50788 12.66339 -0.056196 -0.014289 0.009866 12.23182 3.04312 12.66339 -0.056196 0.014289 0.009866 4.19546 7.80991 4.48093 -0.073542 -0.033601 0.023193 12.25496 1.74109 4.48093 -0.073542 0.033601 0.023193 6.45975 5.30198 14.03319 -0.039507 -0.049627 0.035501 14.51925 4.24902 14.03319 -0.039507 0.049627 0.035501 6.54424 8.93512 3.12513 0.038330 0.137815 -0.059880 14.60374 0.61588 3.12513 0.038330 -0.137815 -0.059880 6.85018 4.40151 12.79463 -0.055913 -0.024833 0.020920 14.90968 5.14949 12.79463 -0.055913 0.024833 0.020920 6.86872 0.35707 4.35814 -0.082428 -0.034945 -0.231512 14.92822 9.19393 4.35814 -0.082428 0.034945 -0.231512 5.52570 6.40945 9.84743 -0.064936 0.088152 0.054340 13.58520 3.14155 9.84743 -0.064936 -0.088152 0.054340 5.55696 7.88628 7.39356 -0.323166 -0.269390 -0.125500 13.61646 1.66472 7.39356 -0.323166 0.269390 -0.125500 6.95364 5.73514 9.79902 0.054266 0.026309 0.075918 15.01314 3.81586 9.79902 0.054266 -0.026309 0.075918 6.93148 8.61485 7.39745 0.416431 0.138604 -0.041827 14.99098 0.93615 7.39745 0.416431 -0.138604 -0.041827 9.36355 6.25725 12.05282 0.048323 -0.097785 0.047953 1.30405 3.29375 12.05282 0.048323 0.097785 0.047953 9.35762 8.08803 5.19493 -0.013521 0.019872 -0.035452 1.29812 1.46297 5.19493 -0.013521 -0.019872 -0.035452 9.38867 6.50961 5.40120 0.085342 -0.105519 0.060172 1.32917 3.04139 5.40120 0.085342 0.105519 0.060172 9.42075 7.82693 11.89166 0.069078 0.136425 0.000520 1.36125 1.72407 11.89166 0.069078 -0.136425 0.000520 7.16821 5.12211 6.80951 0.151026 0.148432 0.306905 15.22771 4.42889 6.80951 0.151026 -0.148432 0.306905 7.15987 9.15777 10.41031 -0.007594 -0.105783 0.074141 15.21937 0.39323 10.41031 -0.007594 0.105783 0.074141 6.63519 4.39930 5.54037 -0.025430 0.080494 -0.138118 14.69469 5.15170 5.54037 -0.025430 -0.080494 -0.138118 6.63557 0.39390 11.65301 -0.055159 0.143152 0.132389 14.69507 9.15710 11.65301 -0.055159 -0.143152 0.132389 ----------------------------------------------------------------------------------- total drift: 0.057177 -0.000000 -0.079330 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.5816464570 eV energy without entropy= -646.5816464570 energy(sigma->0) = -646.58164646 d Force = 0.4974574E-01[ 0.314E-01, 0.681E-01] d Energy = 0.5004335E-01-0.298E-03 d Force =-0.2081218E+02[-0.204E+02,-0.212E+02] d Ewald =-0.2081485E+02 0.267E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1278787E+00 (-0.5598349E+01) number of electron 479.9999982 magnetization augmentation part 17.6030651 magnetization free energy = -0.639305439376E+03 energy without entropy= -0.639305439376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1156815E+00 (-0.1308092E+00) number of electron 479.9999982 magnetization augmentation part 17.6078289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7453 0.7453 free energy = -0.639421120876E+03 energy without entropy= -0.639421120876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6929626E-02 (-0.2427788E-02) number of electron 479.9999982 magnetization augmentation part 17.6018899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2817 1.2817 1.2817 free energy = -0.639414191251E+03 energy without entropy= -0.639414191251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.5189084E-02 (-0.1569620E-02) number of electron 479.9999982 magnetization augmentation part 17.5983054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3045 2.0140 1.1246 0.7748 free energy = -0.639409002167E+03 energy without entropy= -0.639409002167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3141255E-03 (-0.4405181E-03) number of electron 479.9999982 magnetization augmentation part 17.5985151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3347 2.3356 1.1184 1.1184 0.7665 free energy = -0.639409316293E+03 energy without entropy= -0.639409316293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2078913E-03 (-0.3865999E-04) number of electron 479.9999982 magnetization augmentation part 17.5984311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 2.4281 1.3061 1.3061 0.8578 0.8578 free energy = -0.639409524184E+03 energy without entropy= -0.639409524184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3023156E-03 (-0.1058546E-04) number of electron 479.9999982 magnetization augmentation part 17.5987338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 2.4860 1.8542 1.1548 1.1548 0.8155 0.9053 free energy = -0.639409826500E+03 energy without entropy= -0.639409826500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.3562449E-03 (-0.7982597E-05) number of electron 479.9999982 magnetization augmentation part 17.5990147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 2.5662 1.9389 1.2100 1.2100 0.7796 0.9993 0.9993 free energy = -0.639410182744E+03 energy without entropy= -0.639410182744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2498142E-03 (-0.3252997E-05) number of electron 479.9999982 magnetization augmentation part 17.5990445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4817 2.9250 2.4421 1.4447 1.4447 0.9908 0.9908 0.8078 0.8078 free energy = -0.639410432559E+03 energy without entropy= -0.639410432559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.2973866E-03 (-0.5488707E-05) number of electron 479.9999982 magnetization augmentation part 17.5991013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5593 3.8202 2.5559 1.5077 1.5077 1.0656 1.0656 1.0144 0.8014 0.6956 free energy = -0.639410729945E+03 energy without entropy= -0.639410729945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1278811E-03 (-0.2128552E-05) number of electron 479.9999982 magnetization augmentation part 17.5990904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5872 4.4772 2.5513 1.3791 1.3791 1.3897 1.3355 1.0958 0.8285 0.8285 0.6075 free energy = -0.639410857826E+03 energy without entropy= -0.639410857826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.6173893E-04 (-0.1062784E-05) number of electron 479.9999982 magnetization augmentation part 17.5990904 magnetization free energy = -0.639410919565E+03 energy without entropy= -0.639410919565E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2739 2 -40.2739 3 -39.3614 4 -39.3614 5 -38.3188 6 -38.3188 7 -41.9874 8 -41.9874 9 -43.1822 10 -43.1822 11 -42.1386 12 -42.1386 13 -96.9846 14 -96.9846 15 -97.5424 16 -97.5424 17 -95.8279 18 -95.8279 19 -97.5050 20 -97.5050 21 -95.9817 22 -95.9817 23 -97.5802 24 -97.5802 25 -96.0696 26 -96.0696 27 -97.0374 28 -97.0374 29 -97.0958 30 -97.0958 31 -78.2713 32 -78.2713 33 -78.4111 34 -78.4111 35 -78.4834 36 -78.4834 37 -77.9402 38 -77.9402 39 -78.9836 40 -78.9836 41 -77.5982 42 -77.5982 43 -80.4972 44 -80.4972 45 -79.1963 46 -79.1963 47 -79.1535 48 -79.1535 49 -77.9746 50 -77.9746 51 -79.6233 52 -79.6233 53 -78.2552 54 -78.2552 55 -78.7689 56 -78.7689 57 -78.2914 58 -78.2914 59 -79.5009 60 -79.5009 61 -77.9110 62 -77.9110 63 -79.0591 64 -79.0591 65 -78.1066 66 -78.1066 67 -41.7231 68 -41.7231 69 -41.7894 70 -41.7894 71 -41.9336 72 -41.9336 73 -41.9000 74 -41.9000 75 -42.1889 76 -42.1889 77 -41.1195 78 -41.1195 79 -41.9010 80 -41.9010 81 -41.5077 82 -41.5077 83 -40.8753 84 -40.8753 85 -42.5523 86 -42.5523 87 -40.9660 88 -40.9660 89 -42.6334 90 -42.6334 91 -43.1569 92 -43.1569 93 -44.4844 94 -44.4844 95 -44.3907 96 -44.3907 97 -43.0520 98 -43.0520 99 -42.5441 100 -42.5441 101 -41.3552 102 -41.3552 103 -41.3076 104 -41.3076 105 -42.5820 106 -42.5820 107 -42.4530 108 -42.4530 109 -43.9119 110 -43.9119 111 -41.2669 112 -41.2669 113 -42.6902 114 -42.6902 115 -41.8897 116 -41.8897 117 -42.1086 118 -42.1086 119 -41.7324 120 -41.7324 121 -42.1455 122 -42.1455 123 -41.1864 124 -41.1864 125 -42.9513 126 -42.9513 127 -43.0444 128 -43.0444 129 -41.3119 130 -41.3119 131 -42.4182 132 -42.4182 133 -41.6598 134 -41.6598 135 -42.4839 136 -42.4839 137 -41.4418 138 -41.4418 E-fermi : -3.1909 XC(G=0): -3.6822 alpha+bet : -2.6498 Fermi energy: -3.1909378644 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.0023 2.00000 2 -33.0023 2.00000 3 -32.0659 2.00000 4 -32.0659 2.00000 5 -31.0371 2.00000 6 -31.0371 2.00000 7 -25.2310 2.00000 8 -25.2310 2.00000 9 -24.2918 2.00000 10 -24.2915 2.00000 11 -24.0820 2.00000 12 -24.0819 2.00000 13 -23.9322 2.00000 14 -23.9322 2.00000 15 -23.7802 2.00000 16 -23.7797 2.00000 17 -23.6494 2.00000 18 -23.6488 2.00000 19 -23.6142 2.00000 20 -23.6132 2.00000 21 -23.3937 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2.00000 72 -15.4342 2.00000 73 -14.5162 2.00000 74 -14.5154 2.00000 75 -14.4838 2.00000 76 -14.4826 2.00000 77 -14.4458 2.00000 78 -14.4455 2.00000 79 -13.1345 2.00000 80 -13.1336 2.00000 81 -12.3621 2.00000 82 -12.3576 2.00000 83 -12.0715 2.00000 84 -12.0677 2.00000 85 -11.7863 2.00000 86 -11.7857 2.00000 87 -11.7043 2.00000 88 -11.7016 2.00000 89 -11.6793 2.00000 90 -11.6748 2.00000 91 -11.4032 2.00000 92 -11.3932 2.00000 93 -11.1847 2.00000 94 -11.1832 2.00000 95 -11.0674 2.00000 96 -11.0585 2.00000 97 -11.0195 2.00000 98 -11.0018 2.00000 99 -10.8870 2.00000 100 -10.8799 2.00000 101 -10.7865 2.00000 102 -10.7851 2.00000 103 -10.7489 2.00000 104 -10.7447 2.00000 105 -10.5756 2.00000 106 -10.5279 2.00000 107 -10.4920 2.00000 108 -10.3917 2.00000 109 -10.3463 2.00000 110 -10.3386 2.00000 111 -10.2689 2.00000 112 -10.2529 2.00000 113 -10.2379 2.00000 114 -10.1952 2.00000 115 -9.9751 2.00000 116 -9.9749 2.00000 117 -9.2689 2.00000 118 -9.2662 2.00000 119 -9.2000 2.00000 120 -9.1519 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----------------------------------------------------------------------------------------------- -.232E+01 0.784E-11 -.177E+02 -.115E-12 -.171E-12 -.317E-11 0.246E+01 0.000E+00 0.177E+02 -.229E-02 -.278E-12 0.208E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.95949 2.30697 3.59452 0.015372 0.039203 0.034241 12.01899 7.24403 3.59452 0.015372 -0.039203 0.034241 1.36264 7.17624 6.46269 -0.001468 -0.030601 0.068052 9.42214 2.37476 6.46269 -0.001468 0.030601 0.068052 1.40050 7.19391 10.86078 0.035727 -0.027265 -0.158454 9.46000 2.35709 10.86078 0.035727 0.027265 -0.158454 4.13360 2.40843 8.67516 -0.041991 0.016829 0.097855 12.19310 7.14257 8.67516 -0.041991 -0.016829 0.097855 6.73374 7.15564 5.08176 0.034254 0.068581 0.161442 14.79324 2.39536 5.08176 0.034254 -0.068581 0.161442 6.77277 7.15219 12.15940 -0.030016 0.008721 0.056949 14.83227 2.39881 12.15940 -0.030016 -0.008721 0.056949 11.94765 2.37521 8.45976 -0.067206 -0.027901 0.048357 3.88815 7.17579 8.45976 -0.067206 0.027901 0.048357 2.73097 9.35020 4.47856 -0.119135 -0.036643 0.148502 10.79047 0.20080 4.47856 -0.119135 0.036643 0.148502 2.68056 4.93158 12.42086 0.018589 0.006692 0.016406 10.74006 4.61942 12.42086 0.018589 -0.006692 0.016406 2.71896 4.75710 4.65937 -0.122410 -0.015076 0.086438 10.77846 4.79390 4.65937 -0.122410 0.015076 0.086438 2.70753 0.07143 12.21462 -0.027147 -0.004937 0.133480 10.76703 9.47957 12.21462 -0.027147 0.004937 0.133480 6.75123 2.40385 4.57925 0.068142 0.086154 0.043293 14.81073 7.14715 4.57925 0.068142 -0.086154 0.043293 6.70317 2.43745 12.17077 0.006212 -0.030682 0.075913 14.76267 7.11355 12.17077 0.006212 0.030682 0.075913 0.27379 9.38791 8.54233 -0.038491 -0.036844 0.035865 8.33329 0.16309 8.54233 -0.038491 0.036844 0.035865 0.25507 4.90952 8.51852 -0.014082 0.109240 -0.020256 8.31457 4.64148 8.51852 -0.014082 -0.109240 -0.020256 2.09711 2.39392 8.47992 -0.041200 0.118953 0.017098 10.15661 7.15708 8.47992 -0.041200 -0.118953 0.017098 6.19576 2.37586 8.42163 0.015966 -0.023891 0.014363 14.25526 7.17514 8.42163 0.015966 0.023891 0.014363 4.13306 4.18882 7.61364 -0.004901 -0.074398 -0.151401 12.19256 5.36218 7.61364 -0.004901 0.074398 -0.151401 4.09047 0.60511 9.61028 0.264773 -0.558578 -0.885342 12.14997 8.94589 9.61028 0.264773 0.558578 -0.885342 4.25219 1.52015 6.71232 -0.027048 0.135206 -0.108155 12.31169 8.03085 6.71232 -0.027048 -0.135206 -0.108155 4.37630 3.38214 10.43412 -0.081368 0.029877 -0.339631 12.43580 6.16886 10.43412 -0.081368 -0.029877 -0.339631 7.13384 6.39464 3.01976 -0.825856 0.183080 0.112470 15.19334 3.15636 3.01976 -0.825856 -0.183080 0.112470 7.16283 7.93698 14.18277 -0.761037 -0.152116 -0.201201 15.22233 1.61402 14.18277 -0.761037 0.152116 -0.201201 4.78065 7.01137 4.51361 0.320371 0.026179 -0.155773 12.84015 2.53963 4.51361 0.320371 -0.026179 -0.155773 4.76330 7.30158 12.69708 0.387574 -0.107926 -0.029309 12.82280 2.24942 12.69708 0.387574 0.107926 -0.029309 6.83981 8.96179 4.04397 0.171219 -0.013472 0.675990 14.89931 0.58921 4.04397 0.171219 0.013472 0.675990 6.86644 5.32866 13.15743 0.180577 0.047052 -0.461017 14.92594 4.22234 13.15743 0.180577 -0.047052 -0.461017 6.31657 8.12022 6.81061 0.081568 0.072351 -0.181541 14.37607 1.43078 6.81061 0.081568 -0.072351 -0.181541 6.35097 6.28032 10.35437 0.161740 -0.101233 -0.096793 14.41047 3.27068 10.35437 0.161740 0.101233 -0.096793 8.80704 7.27197 5.20592 -0.081592 0.239007 -0.112155 0.74754 2.27903 5.20592 -0.081592 -0.239007 -0.112155 8.81281 7.05458 11.85475 -0.266730 -0.224353 0.016471 0.75331 2.49642 11.85475 -0.266730 0.224353 0.016471 6.76569 5.30021 5.92702 -0.280663 -0.470634 -0.853745 14.82519 4.25079 5.92702 -0.280663 0.470634 -0.853745 6.73945 9.03115 11.29859 0.239316 -0.261107 -0.432728 14.79895 0.51985 11.29859 0.239316 0.261107 -0.432728 9.57778 6.36199 8.57831 0.047504 0.081888 -0.014905 1.51828 3.18901 8.57831 0.047504 -0.081888 -0.014905 9.61535 7.94752 8.69986 -0.060240 0.036651 0.008317 1.55585 1.60348 8.69986 -0.060240 -0.036651 0.008317 6.74213 3.17101 8.63101 -0.013409 -0.055851 -0.052380 14.80163 6.37999 8.63101 -0.013409 0.055851 -0.052380 6.75908 1.59212 8.63380 0.007357 0.055248 -0.018824 14.81858 7.95888 8.63380 0.007357 -0.055248 -0.018824 11.78943 5.31441 6.71829 0.039096 -0.109844 0.180386 3.72993 4.23659 6.71829 0.039096 0.109844 0.180386 11.76395 9.07877 10.51046 -0.221550 -0.083156 0.507805 3.70445 0.47223 10.51046 -0.221550 0.083156 0.507805 4.08069 5.09178 8.00771 -0.048672 0.085335 -0.075069 12.14019 4.45922 8.00771 -0.048672 -0.085335 -0.075069 4.06050 9.25486 9.19161 0.028901 0.445307 0.152689 12.12000 0.29614 9.19161 0.028901 -0.445307 0.152689 11.82672 5.66807 11.03196 -0.304301 -0.191498 0.096621 3.76722 3.88293 11.03196 -0.304301 0.191498 0.096621 11.81378 8.71674 6.20889 0.198976 0.014772 0.025573 3.75428 0.83426 6.20889 0.198976 -0.014772 0.025573 5.10407 3.08497 11.03072 0.335273 -0.197061 0.088595 13.16357 6.46603 11.03072 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14.02497 -0.191012 -0.061451 0.370126 14.51264 4.24817 14.02497 -0.191012 0.061451 0.370126 6.54834 8.92340 3.13109 -0.077766 0.140154 -0.465059 14.60784 0.62760 3.13109 -0.077766 -0.140154 -0.465059 6.84661 4.39803 12.79340 -0.057077 0.032489 0.047343 14.90611 5.15297 12.79340 -0.057077 -0.032489 0.047343 6.86694 0.36239 4.35262 -0.084979 -0.129737 -0.280383 14.92644 9.18861 4.35262 -0.084979 0.129737 -0.280383 5.52231 6.40454 9.84569 -0.100696 0.094148 0.014888 13.58181 3.14646 9.84569 -0.100696 -0.094148 0.014888 5.55557 7.88472 7.39084 -0.407463 -0.276800 0.024130 13.61507 1.66628 7.39084 -0.407463 0.276800 0.024130 6.95520 5.73154 9.79619 -0.023647 0.087286 0.118864 15.01470 3.81946 9.79619 -0.023647 -0.087286 0.118864 6.93346 8.62048 7.39200 0.432621 0.173850 0.086266 14.99296 0.93052 7.39200 0.432621 -0.173850 0.086266 9.36419 6.25745 12.05670 0.061433 -0.093708 0.057114 1.30469 3.29355 12.05670 0.061433 0.093708 0.057114 9.35833 8.09030 5.19039 -0.075605 -0.075344 -0.033788 1.29883 1.46070 5.19039 -0.075605 0.075344 -0.033788 9.38763 6.51073 5.40497 0.138942 -0.166826 0.082618 1.32813 3.04027 5.40497 0.138942 0.166826 0.082618 9.42184 7.82606 11.89337 0.193787 0.283646 0.013987 1.36234 1.72494 11.89337 0.193787 -0.283646 0.013987 7.16974 5.12324 6.80202 0.300941 0.053298 0.641612 15.22924 4.42776 6.80202 0.300941 -0.053298 0.641612 7.16210 9.15660 10.41060 -0.122295 -0.135282 0.340213 15.22160 0.39440 10.41060 -0.122295 0.135282 0.340213 6.63274 4.39550 5.53082 0.054033 0.441864 0.062354 14.69224 5.15550 5.53082 0.054033 -0.441864 0.062354 6.63312 0.39327 11.65385 -0.069347 0.293971 0.192028 14.69262 9.15773 11.65385 -0.069347 -0.293971 0.192028 ----------------------------------------------------------------------------------- total drift: 0.134113 0.000000 -0.018437 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.5808803456 eV energy without entropy= -646.5808803456 energy(sigma->0) = -646.58088035 d Force = 0.2600627E-02[-0.576E-01, 0.628E-01] d Energy =-0.7661114E-03 0.337E-02 d Force =-0.3932481E+02[-0.378E+02,-0.409E+02] d Ewald =-0.3934133E+02 0.165E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.2410686E-02 (-0.1279825E+01) number of electron 480.0000012 magnetization augmentation part 17.5906032 magnetization free energy = -0.639413268512E+03 energy without entropy= -0.639413268512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2597139E-01 (-0.2970059E-01) number of electron 480.0000012 magnetization augmentation part 17.5921049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7502 0.7502 free energy = -0.639439239905E+03 energy without entropy= -0.639439239905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1525837E-02 (-0.5339006E-03) number of electron 480.0000012 magnetization augmentation part 17.5913922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2909 1.2371 1.3448 free energy = -0.639437714068E+03 energy without entropy= -0.639437714068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1217139E-02 (-0.3552956E-03) number of electron 480.0000012 magnetization augmentation part 17.5894337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3218 2.0681 1.1188 0.7786 free energy = -0.639436496929E+03 energy without entropy= -0.639436496929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3370835E-04 (-0.1053113E-03) number of electron 480.0000012 magnetization augmentation part 17.5891909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 2.3147 1.1379 1.1379 0.7573 free energy = -0.639436530637E+03 energy without entropy= -0.639436530637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.9009927E-06 (-0.7854510E-05) number of electron 480.0000012 magnetization augmentation part 17.5891909 magnetization free energy = -0.639436529736E+03 energy without entropy= -0.639436529736E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2692 2 -40.2692 3 -39.3550 4 -39.3550 5 -38.3179 6 -38.3179 7 -41.9678 8 -41.9678 9 -43.1566 10 -43.1566 11 -42.1206 12 -42.1206 13 -96.9706 14 -96.9706 15 -97.5278 16 -97.5278 17 -95.8261 18 -95.8261 19 -97.4945 20 -97.4945 21 -95.9872 22 -95.9872 23 -97.5594 24 -97.5594 25 -96.0605 26 -96.0605 27 -97.0207 28 -97.0207 29 -97.0870 30 -97.0870 31 -78.2510 32 -78.2510 33 -78.3893 34 -78.3893 35 -78.4657 36 -78.4657 37 -77.9180 38 -77.9180 39 -78.9489 40 -78.9489 41 -77.5791 42 -77.5791 43 -80.4965 44 -80.4965 45 -79.2075 46 -79.2075 47 -79.1418 48 -79.1418 49 -77.9622 50 -77.9622 51 -79.6140 52 -79.6140 53 -78.2531 54 -78.2531 55 -78.7348 56 -78.7348 57 -78.2813 58 -78.2813 59 -79.4643 60 -79.4643 61 -77.9004 62 -77.9004 63 -79.0249 64 -79.0249 65 -78.0934 66 -78.0934 67 -41.7177 68 -41.7177 69 -41.7675 70 -41.7675 71 -41.9225 72 -41.9225 73 -41.8847 74 -41.8847 75 -42.1790 76 -42.1790 77 -41.0524 78 -41.0524 79 -41.8793 80 -41.8793 81 -41.5426 82 -41.5426 83 -40.8393 84 -40.8393 85 -42.5226 86 -42.5226 87 -40.9324 88 -40.9324 89 -42.5963 90 -42.5963 91 -43.1031 92 -43.1031 93 -44.4245 94 -44.4245 95 -44.3943 96 -44.3943 97 -43.0558 98 -43.0558 99 -42.5116 100 -42.5116 101 -41.3186 102 -41.3186 103 -41.2831 104 -41.2831 105 -42.5598 106 -42.5598 107 -42.4106 108 -42.4106 109 -43.8591 110 -43.8591 111 -41.2700 112 -41.2700 113 -42.6853 114 -42.6853 115 -41.8692 116 -41.8692 117 -42.0583 118 -42.0583 119 -41.7404 120 -41.7404 121 -42.0987 122 -42.0987 123 -41.1786 124 -41.1786 125 -42.9320 126 -42.9320 127 -43.0002 128 -43.0002 129 -41.2807 130 -41.2807 131 -42.3338 132 -42.3338 133 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-.336E+01 -.880E+00 0.706E+01 -.159E-03 -.581E-03 0.244E-02 -.320E+02 0.109E+02 0.871E+01 0.353E+02 -.117E+02 -.156E+02 -.336E+01 0.880E+00 0.706E+01 -.159E-03 0.581E-03 0.244E-02 0.744E+01 0.670E+02 0.110E+03 -.849E+01 -.738E+02 -.113E+03 0.107E+01 0.702E+01 0.310E+01 -.757E-04 0.187E-04 -.117E-02 0.744E+01 -.670E+02 0.110E+03 -.849E+01 0.738E+02 -.113E+03 0.107E+01 -.702E+01 0.310E+01 -.757E-04 -.187E-04 -.117E-02 0.882E+01 -.680E+02 -.121E+03 -.979E+01 0.755E+02 0.124E+03 0.903E+00 -.718E+01 -.293E+01 0.128E-03 -.238E-03 0.218E-02 0.882E+01 0.680E+02 -.121E+03 -.979E+01 -.755E+02 0.124E+03 0.903E+00 0.718E+01 -.293E+01 0.128E-03 0.238E-03 0.218E-02 ----------------------------------------------------------------------------------------------- -.179E+01 0.946E-10 -.187E+02 0.107E-13 0.568E-13 -.341E-11 0.187E+01 0.000E+00 0.186E+02 -.426E-02 -.374E-11 0.815E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.96313 2.30866 3.57470 0.000213 0.038989 0.039108 12.02263 7.24234 3.57470 0.000213 -0.038989 0.039108 1.36519 7.17486 6.46982 0.000546 -0.022536 0.051215 9.42469 2.37614 6.46982 0.000546 0.022536 0.051215 1.40033 7.19355 10.86274 0.037045 -0.027540 -0.163021 9.45983 2.35745 10.86274 0.037045 0.027540 -0.163021 4.13410 2.40820 8.67134 -0.046902 0.003889 0.121743 12.19360 7.14280 8.67134 -0.046902 -0.003889 0.121743 6.73388 7.15588 5.07762 0.042756 0.044881 0.196731 14.79338 2.39512 5.07762 0.042756 -0.044881 0.196731 6.77227 7.15338 12.16070 -0.027231 0.015604 0.036378 14.83177 2.39762 12.16070 -0.027231 -0.015604 0.036378 11.95022 2.37624 8.45924 -0.066553 -0.021086 0.052722 3.89072 7.17476 8.45924 -0.066553 0.021086 0.052722 2.73111 9.35902 4.47652 -0.110138 -0.054887 0.151795 10.79061 0.19198 4.47652 -0.110138 0.054887 0.151795 2.68031 4.93138 12.42254 0.021851 0.004364 0.019292 10.73981 4.61962 12.42254 0.021851 -0.004364 0.019292 2.72198 4.74796 4.65637 -0.120603 0.006971 0.093731 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-0.085066 -0.257820 14.92729 9.19116 4.35526 -0.083200 0.085066 -0.257820 5.52393 6.40689 9.84652 -0.083377 0.091362 0.033140 13.58343 3.14411 9.84652 -0.083377 -0.091362 0.033140 5.55623 7.88547 7.39214 -0.366741 -0.273557 -0.047516 13.61573 1.66553 7.39214 -0.366741 0.273557 -0.047516 6.95445 5.73326 9.79755 0.013672 0.058050 0.097896 15.01395 3.81774 9.79755 0.013672 -0.058050 0.097896 6.93251 8.61779 7.39460 0.425202 0.156823 0.025476 14.99201 0.93321 7.39460 0.425202 -0.156823 0.025476 9.36389 6.25735 12.05484 0.055425 -0.095913 0.052750 1.30439 3.29365 12.05484 0.055425 0.095913 0.052750 9.35799 8.08921 5.19256 -0.045243 -0.029193 -0.035341 1.29849 1.46179 5.19256 -0.045243 0.029193 -0.035341 9.38813 6.51019 5.40317 0.114696 -0.138616 0.071245 1.32863 3.04081 5.40317 0.114696 0.138616 0.071245 9.42132 7.82648 11.89255 0.133899 0.212685 0.008024 1.36182 1.72452 11.89255 0.133899 -0.212685 0.008024 7.16901 5.12270 6.80560 0.227949 0.099627 0.478163 15.22851 4.42830 6.80560 0.227949 -0.099627 0.478163 7.16103 9.15716 10.41046 -0.068620 -0.121619 0.214530 15.22053 0.39384 10.41046 -0.068620 0.121619 0.214530 6.63391 4.39732 5.53539 0.016358 0.272809 -0.033289 14.69341 5.15368 5.53539 0.016358 -0.272809 -0.033289 6.63429 0.39357 11.65345 -0.061873 0.221701 0.163783 14.69379 9.15743 11.65345 -0.061873 -0.221701 0.163783 ----------------------------------------------------------------------------------- total drift: 0.068140 0.000000 0.005450 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.5961071737 eV energy without entropy= -646.5961071737 energy(sigma->0) = -646.59610717 d Force = 0.1518865E-01[ 0.280E-02, 0.276E-01] d Energy = 0.1522683E-01-0.382E-04 d Force = 0.1842987E+02[ 0.188E+02, 0.181E+02] d Ewald = 0.1843147E+02-0.160E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.3444350E-01 (-0.1004500E+01) number of electron 479.9999987 magnetization augmentation part 17.5812438 magnetization free energy = -0.639470974141E+03 energy without entropy= -0.639470974141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2046668E-01 (-0.2279503E-01) number of electron 479.9999987 magnetization augmentation part 17.5819574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7520 0.7520 free energy = -0.639491440820E+03 energy without entropy= -0.639491440820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9299668E-03 (-0.3892391E-03) number of electron 479.9999987 magnetization augmentation part 17.5818843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3090 1.1729 1.4451 free energy = -0.639490510853E+03 energy without entropy= -0.639490510853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7259436E-03 (-0.2850000E-03) number of electron 479.9999987 magnetization augmentation part 17.5801783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 2.0851 1.0967 0.7636 free energy = -0.639489784910E+03 energy without entropy= -0.639489784910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2811519E-04 (-0.7707161E-04) number of electron 479.9999987 magnetization augmentation part 17.5801783 magnetization free energy = -0.639489813025E+03 energy without entropy= -0.639489813025E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2602 2 -40.2602 3 -39.3492 4 -39.3492 5 -38.3247 6 -38.3247 7 -41.9733 8 -41.9733 9 -43.1548 10 -43.1548 11 -42.1299 12 -42.1299 13 -96.9751 14 -96.9751 15 -97.5250 16 -97.5250 17 -95.8376 18 -95.8376 19 -97.4930 20 -97.4930 21 -96.0034 22 -96.0034 23 -97.5521 24 -97.5521 25 -96.0796 26 -96.0796 27 -97.0271 28 -97.0271 29 -97.0943 30 -97.0943 31 -78.2626 32 -78.2626 33 -78.3965 34 -78.3965 35 -78.4691 36 -78.4691 37 -77.9297 38 -77.9297 39 -78.9632 40 -78.9632 41 -77.5864 42 -77.5864 43 -80.4770 44 -80.4770 45 -79.2031 46 -79.2031 47 -79.1283 48 -79.1283 49 -77.9727 50 -77.9727 51 -79.6068 52 -79.6068 53 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0.000 -0.000 0.000 0.006 0.005 0.001 -0.006 -0.010 0.007 -0.122 0.009 -0.006 0.109 0.000 0.000 0.001 0.005 0.011 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1229994 Edisp (eV): -7.16945 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 89290.35572 90432.02699************ -0.00000 0.00000 97.83281 Hartree 97138.72018 97543.90150-89841.71464 -0.00000 -0.00000 41.33464 E(xc) -2039.35597 -2033.74620 -2043.19657 -0.00000 0.00000 0.32832 Local ************************183810.64202 0.00000 0.00000 -121.26480 n-local 76.89200 80.27191 75.33216 -0.00000 0.00000 -0.14612 augment -42.58754 -53.95591 -35.03128 -0.00000 0.00000 -1.22160 Kinetic 8314.44364 8104.62478 8446.98405 0.00000 -0.00000 -16.79822 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.22046 -8.06443 -8.44197 0.00000 -0.00000 0.12220 ------------------------------------------------------------------------------------- Total -0.19243 -3.58647 -7.27418 0.00000 0.00000 0.18722 in kB -0.07702 -1.43555 -2.91162 0.00000 0.00000 0.07494 external pressure = -1.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.335E+01 -.879E+00 0.709E+01 0.282E-03 0.854E-03 0.803E-03 -.318E+02 0.108E+02 0.879E+01 0.351E+02 -.116E+02 -.157E+02 -.335E+01 0.879E+00 0.709E+01 0.282E-03 -.854E-03 0.803E-03 0.768E+01 0.669E+02 0.110E+03 -.874E+01 -.737E+02 -.113E+03 0.109E+01 0.703E+01 0.312E+01 0.340E-03 -.496E-03 0.125E-02 0.768E+01 -.669E+02 0.110E+03 -.874E+01 0.737E+02 -.113E+03 0.109E+01 -.703E+01 0.312E+01 0.340E-03 0.496E-03 0.125E-02 0.919E+01 -.677E+02 -.121E+03 -.102E+02 0.750E+02 0.124E+03 0.932E+00 -.712E+01 -.289E+01 0.225E-03 0.826E-03 -.543E-03 0.919E+01 0.677E+02 -.121E+03 -.102E+02 -.750E+02 0.124E+03 0.932E+00 0.712E+01 -.289E+01 0.225E-03 -.826E-03 -.543E-03 ----------------------------------------------------------------------------------------------- -.231E+01 0.306E-10 -.187E+02 0.178E-13 -.114E-12 0.909E-12 0.252E+01 0.000E+00 0.181E+02 -.634E-01 0.566E-11 0.534E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.95997 2.30745 3.59218 0.018337 0.034927 0.040178 12.01947 7.24355 3.59218 0.018337 -0.034927 0.040178 1.36298 7.17591 6.46397 -0.003242 -0.026937 0.063297 9.42248 2.37509 6.46397 -0.003242 0.026937 0.063297 1.40072 7.19368 10.85995 0.032687 -0.027221 -0.161784 9.46022 2.35732 10.85995 0.032687 0.027221 -0.161784 4.13336 2.40843 8.67547 -0.038882 0.010155 0.080594 12.19286 7.14257 8.67547 -0.038882 -0.010155 0.080594 6.73404 7.15597 5.08253 0.030813 0.054602 0.159391 14.79354 2.39503 5.08253 0.030813 -0.054602 0.159391 6.77252 7.15245 12.15982 -0.028425 0.008895 0.037611 14.83202 2.39855 12.15982 -0.028425 -0.008895 0.037611 11.94754 2.37520 8.46004 -0.064436 -0.015890 0.045492 3.88804 7.17580 8.46004 -0.064436 0.015890 0.045492 2.73026 9.35100 4.47931 -0.115085 -0.041277 0.146228 10.78976 0.20000 4.47931 -0.115085 0.041277 0.146228 2.68067 4.93159 12.42121 0.020725 0.006731 0.017033 10.74017 4.61941 12.42121 0.020725 -0.006731 0.017033 2.71855 4.75595 4.65960 -0.123360 -0.010141 0.086291 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-0.062792 -0.232439 14.92600 9.18951 4.35124 -0.075446 0.062792 -0.232439 5.52197 6.40546 9.84602 -0.063531 0.084250 0.029110 13.58147 3.14554 9.84602 -0.063531 -0.084250 0.029110 5.55321 7.88299 7.39069 -0.304094 -0.237047 -0.036461 13.61271 1.66801 7.39069 -0.304094 0.237047 -0.036461 6.95519 5.73215 9.79702 0.011262 0.050009 0.076696 15.01469 3.81885 9.79702 0.011262 -0.050009 0.076696 6.93617 8.62118 7.39251 0.358673 0.122830 0.038169 14.99567 0.92982 7.39251 0.358673 -0.122830 0.038169 9.36452 6.25679 12.05681 0.039987 -0.071701 0.050174 1.30502 3.29421 12.05681 0.039987 0.071701 0.050174 9.35798 8.08996 5.19044 -0.052898 -0.034844 -0.033494 1.29848 1.46104 5.19044 -0.052898 0.034844 -0.033494 9.38846 6.50973 5.40521 0.067243 -0.075243 0.056051 1.32896 3.04127 5.40521 0.067243 0.075243 0.056051 9.42266 7.82754 11.89331 0.099011 0.168189 0.006990 1.36316 1.72346 11.89331 0.099011 -0.168189 0.006990 7.17117 5.12383 6.80568 0.171809 0.094525 0.355490 15.23067 4.42717 6.80568 0.171809 -0.094525 0.355490 7.16150 9.15587 10.41202 -0.053781 -0.112483 0.191047 15.22100 0.39513 10.41202 -0.053781 0.112483 0.191047 6.63300 4.39756 5.53120 0.023454 0.233405 -0.025415 14.69250 5.15344 5.53120 0.023454 -0.233405 -0.025415 6.63286 0.39479 11.65489 -0.047953 0.142698 0.124424 14.69236 9.15621 11.65489 -0.047953 -0.142698 0.124424 ----------------------------------------------------------------------------------- total drift: 0.138102 0.000000 -0.065307 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.6592603985 eV energy without entropy= -646.6592603985 energy(sigma->0) = -646.65926040 d Force = 0.6239080E-01[ 0.563E-01, 0.684E-01] d Energy = 0.6315322E-01-0.762E-03 d Force =-0.2182826E+02[-0.215E+02,-0.222E+02] d Ewald =-0.2182768E+02-0.583E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.063153 1 .order -0.062391 -0.068439 -0.056343 (g-gl).g = 0.611E+00 g.g = 0.512E+00 gl.gl = 0.435E+00 g(Force) = 0.512E+00 g(Stress)= 0.000E+00 ortho =-0.125E-01 gamma = 1.40334 trial = 0.13831 opt step = 0.43323 (harmonic = 0.78257) maximal distance =0.05475444 next E = -646.726719 (d E = -0.13061) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2005161E-01 (-0.4573148E+01) number of electron 479.9999922 magnetization augmentation part 17.5580747 magnetization free energy = -0.639469733302E+03 energy without entropy= -0.639469733302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9433161E-01 (-0.1079954E+00) number of electron 479.9999922 magnetization augmentation part 17.5641694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7526 0.7526 free energy = -0.639564064915E+03 energy without entropy= -0.639564064915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4884958E-02 (-0.1856253E-02) number of electron 479.9999922 magnetization augmentation part 17.5618105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3091 1.1678 1.4504 free energy = -0.639559179957E+03 energy without entropy= -0.639559179957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.3660284E-02 (-0.1400342E-02) number of electron 479.9999922 magnetization augmentation part 17.5555225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3010 2.0794 1.0770 0.7466 free energy = -0.639555519672E+03 energy without entropy= -0.639555519672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3830732E-03 (-0.3574762E-03) number of electron 479.9999922 magnetization augmentation part 17.5572051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 2.3565 1.1015 1.1015 0.7501 free energy = -0.639555902745E+03 energy without entropy= -0.639555902745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2036654E-03 (-0.4014328E-04) number of electron 479.9999922 magnetization augmentation part 17.5583489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3300 2.4266 1.2472 1.2472 0.7966 0.9324 free energy = -0.639556106411E+03 energy without entropy= -0.639556106411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.3005355E-03 (-0.7816651E-05) number of electron 479.9999922 magnetization augmentation part 17.5584171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3968 2.4912 1.9105 1.1133 1.1133 0.7902 0.9621 free energy = -0.639556406946E+03 energy without entropy= -0.639556406946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4067337E-03 (-0.9145471E-05) number of electron 479.9999922 magnetization augmentation part 17.5585710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3465 2.5707 1.8809 1.1425 1.1425 0.7730 0.9581 0.9581 free energy = -0.639556813680E+03 energy without entropy= -0.639556813680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1927482E-03 (-0.2737526E-05) number of electron 479.9999922 magnetization augmentation part 17.5586392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4196 2.7510 2.3479 1.3794 1.3794 1.0043 1.0043 0.7452 0.7452 free energy = -0.639557006428E+03 energy without entropy= -0.639557006428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.3070829E-03 (-0.5265514E-05) number of electron 479.9999922 magnetization augmentation part 17.5586814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5543 3.8970 2.5526 1.4826 1.4826 1.0465 1.0465 1.0232 0.7876 0.6699 free energy = -0.639557313511E+03 energy without entropy= -0.639557313511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1599287E-03 (-0.2657381E-05) number of electron 479.9999922 magnetization augmentation part 17.5586977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5682 4.4718 2.5524 1.6620 1.2958 1.2958 1.0978 1.0978 0.7952 0.7952 0.6179 free energy = -0.639557473440E+03 energy without entropy= -0.639557473440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.5815462E-04 (-0.1093664E-05) number of electron 479.9999922 magnetization augmentation part 17.5586977 magnetization free energy = -0.639557531595E+03 energy without entropy= -0.639557531595E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2621 2 -40.2621 3 -39.3600 4 -39.3600 5 -38.3754 6 -38.3754 7 -42.0290 8 -42.0290 9 -43.1789 10 -43.1789 11 -42.1815 12 -42.1815 13 -97.0224 14 -97.0224 15 -97.5436 16 -97.5436 17 -95.8954 18 -95.8954 19 -97.5131 20 -97.5131 21 -96.0741 22 -96.0741 23 -97.5615 24 -97.5615 25 -96.1579 26 -96.1579 27 -97.0792 28 -97.0792 29 -97.1466 30 -97.1466 31 -78.3302 32 -78.3302 33 -78.4547 34 -78.4547 35 -78.5132 36 -78.5132 37 -77.9971 38 -77.9971 39 -79.0311 40 -79.0311 41 -77.6440 42 -77.6440 43 -80.4363 44 -80.4363 45 -79.2067 46 -79.2067 47 -79.1243 48 -79.1243 49 -78.0288 50 -78.0288 51 -79.6100 52 -79.6100 53 -78.3018 54 -78.3018 55 -78.7881 56 -78.7881 57 -78.3258 58 -78.3258 59 -79.5421 60 -79.5421 61 -77.9548 62 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1230038 Edisp (eV): -7.19037 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 89348.92871 90512.11932************ 0.00000 0.00000 101.74028 Hartree 97177.67588 97582.96157-89890.02367 0.00000 -0.00000 42.00587 E(xc) -2039.03824 -2033.33823 -2043.01601 -0.00000 -0.00000 0.35019 Local ************************183944.41802 -0.00000 0.00000 -124.71272 n-local 78.04465 81.13619 76.31813 0.00000 -0.00000 -0.15667 augment -42.74333 -54.59301 -34.63482 -0.00000 -0.00000 -1.31721 Kinetic 8311.92475 8096.31589 8453.32916 -0.00000 0.00000 -18.17309 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.19884 -8.02679 -8.40528 0.00000 -0.00000 0.12516 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13.57727 3.14860 9.84496 -0.018531 -0.069476 0.020426 5.54675 7.87772 7.38760 -0.171942 -0.161067 -0.012612 13.60625 1.67328 7.38760 -0.171942 0.161067 -0.012612 6.95676 5.72979 9.79591 0.007481 0.032864 0.031559 15.01626 3.82121 9.79591 0.007481 -0.032864 0.031559 6.94398 8.62840 7.38804 0.217714 0.049382 0.064828 15.00348 0.92260 7.38804 0.217714 -0.049382 0.064828 9.36588 6.25561 12.06099 0.007455 -0.022284 0.047279 1.30638 3.29539 12.06099 0.007455 0.022284 0.047279 9.35796 8.09156 5.18592 -0.068135 -0.045153 -0.035676 1.29846 1.45944 5.18592 -0.068135 0.045153 -0.035676 9.38918 6.50874 5.40957 -0.032698 0.059755 0.015095 1.32968 3.04226 5.40957 -0.032698 -0.059755 0.015095 9.42554 7.82979 11.89494 0.025132 0.073505 0.007240 1.36604 1.72121 11.89494 0.025132 -0.073505 0.007240 7.17576 5.12625 6.80584 0.057059 0.078472 0.101285 15.23526 4.42475 6.80584 0.057059 -0.078472 0.101285 7.16250 9.15310 10.41533 -0.022028 -0.094288 0.139980 15.22200 0.39790 10.41533 -0.022028 0.094288 0.139980 6.63106 4.39807 5.52226 0.039388 0.144185 -0.015610 14.69056 5.15293 5.52226 0.039388 -0.144185 -0.015610 6.62982 0.39738 11.65797 -0.014643 -0.023905 0.042717 14.68932 9.15362 11.65797 -0.014643 0.023905 0.042717 ----------------------------------------------------------------------------------- total drift: 0.166365 -0.000000 -0.109358 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.7479030046 eV energy without entropy= -646.7479030046 energy(sigma->0) = -646.74790300 d Force = 0.8716183E-01[ 0.542E-01, 0.120E+00] d Energy = 0.8864261E-01-0.148E-02 d Force =-0.4436438E+02[-0.429E+02,-0.458E+02] d Ewald =-0.4435422E+02-0.102E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5101349E+00 (-0.1828626E+02) number of electron 479.9999937 magnetization augmentation part 17.4919958 magnetization free energy = -0.639047338531E+03 energy without entropy= -0.639047338531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4053293E+00 (-0.4810202E+00) number of electron 479.9999937 magnetization augmentation part 17.5205399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7480 0.7480 free energy = -0.639452667866E+03 energy without entropy= -0.639452667866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2170446E-01 (-0.8471605E-02) number of electron 479.9999937 magnetization augmentation part 17.5044550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2919 1.1704 1.4134 free energy = -0.639430963403E+03 energy without entropy= -0.639430963403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1474138E-01 (-0.6446055E-02) number of electron 479.9999937 magnetization augmentation part 17.4832808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2598 2.0162 1.0443 0.7188 free energy = -0.639416222019E+03 energy without entropy= -0.639416222019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9647285E-03 (-0.1411398E-02) number of electron 479.9999937 magnetization augmentation part 17.4873762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 2.3307 1.0338 1.0338 0.7549 free energy = -0.639417186747E+03 energy without entropy= -0.639417186747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1290235E-03 (-0.1720059E-03) number of electron 479.9999937 magnetization augmentation part 17.4901042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2999 2.3865 1.1918 1.1918 0.7790 0.9502 free energy = -0.639417315771E+03 energy without entropy= -0.639417315771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.5491409E-03 (-0.3205721E-04) number of electron 479.9999937 magnetization augmentation part 17.4907065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 2.5103 1.8255 1.0818 1.0818 0.7691 0.9595 free energy = -0.639417864912E+03 energy without entropy= -0.639417864912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7564053E-03 (-0.2703146E-04) number of electron 479.9999937 magnetization augmentation part 17.4913853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3703 2.5609 2.0207 1.1521 1.1521 0.7526 0.9770 0.9770 free energy = -0.639418621317E+03 energy without entropy= -0.639418621317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.5341953E-03 (-0.1075709E-04) number of electron 479.9999937 magnetization augmentation part 17.4914443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4120 2.7134 2.3693 1.3388 1.3388 0.9557 0.9557 0.8122 0.8122 free energy = -0.639419155512E+03 energy without entropy= -0.639419155512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.5452172E-03 (-0.9707112E-05) number of electron 479.9999937 magnetization augmentation part 17.4914374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5360 3.6764 2.5130 1.6433 1.0848 1.0848 1.1248 1.1248 0.7672 0.8051 free energy = -0.639419700729E+03 energy without entropy= -0.639419700729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.3586294E-03 (-0.7604929E-05) number of electron 479.9999937 magnetization augmentation part 17.4913656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6762 4.9424 2.6197 1.9632 1.3288 1.3288 0.9988 0.9988 0.9704 0.7802 0.8312 free energy = -0.639420059359E+03 energy without entropy= -0.639420059359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1546052E-03 (-0.2983140E-05) number of electron 479.9999937 magnetization augmentation part 17.4914931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6919 5.3863 2.6180 2.3983 1.4039 1.4039 1.0009 1.0009 0.9498 0.8149 0.8172 0.8172 free energy = -0.639420213964E+03 energy without entropy= -0.639420213964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.4302663E-04 (-0.7937360E-06) number of electron 479.9999937 magnetization augmentation part 17.4914931 magnetization free energy = -0.639420256991E+03 energy without entropy= -0.639420256991E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2651 2 -40.2651 3 -39.3755 4 -39.3755 5 -38.4643 6 -38.4643 7 -42.1266 8 -42.1266 9 -43.2284 10 -43.2284 11 -42.2764 12 -42.2764 13 -97.1076 14 -97.1076 15 -97.5781 16 -97.5781 17 -96.0001 18 -96.0001 19 -97.5497 20 -97.5497 21 -96.2025 22 -96.2025 23 -97.5770 24 -97.5770 25 -96.3022 26 -96.3022 27 -97.1727 28 -97.1727 29 -97.2428 30 -97.2428 31 -78.4521 32 -78.4521 33 -78.5571 34 -78.5571 35 -78.5934 36 -78.5934 37 -78.1166 38 -78.1166 39 -79.1562 40 -79.1562 41 -77.7436 42 -77.7436 43 -80.3507 44 -80.3507 45 -79.1999 46 -79.1999 47 -79.1141 48 -79.1141 49 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130 -41.3088 131 -42.2438 132 -42.2438 133 -41.8859 134 -41.8859 135 -42.6816 136 -42.6816 137 -41.3978 138 -41.3978 E-fermi : -3.3687 XC(G=0): -3.6780 alpha+bet : -2.6498 Fermi energy: -3.3686548541 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9921 2.00000 2 -32.9921 2.00000 3 -32.0828 2.00000 4 -32.0828 2.00000 5 -31.1832 2.00000 6 -31.1832 2.00000 7 -24.9617 2.00000 8 -24.9617 2.00000 9 -24.2577 2.00000 10 -24.2571 2.00000 11 -24.1445 2.00000 12 -24.1439 2.00000 13 -23.8350 2.00000 14 -23.8350 2.00000 15 -23.8166 2.00000 16 -23.8162 2.00000 17 -23.7452 2.00000 18 -23.7451 2.00000 19 -23.6502 2.00000 20 -23.6497 2.00000 21 -23.3824 2.00000 22 -23.3824 2.00000 23 -23.2755 2.00000 24 -23.2744 2.00000 25 -23.1677 2.00000 26 -23.1660 2.00000 27 -23.0582 2.00000 28 -23.0580 2.00000 29 -23.0378 2.00000 30 -23.0376 2.00000 31 -22.9587 2.00000 32 -22.9587 2.00000 33 -22.8129 2.00000 34 -22.8125 2.00000 35 -22.6905 2.00000 36 -22.6899 2.00000 37 -22.6571 2.00000 38 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-0.053236 0.172582 4.22680 1.55074 6.67999 -0.056271 0.049571 -0.157480 12.28630 8.00026 6.67999 -0.056271 -0.049571 -0.157480 4.37294 3.36940 10.43829 0.062022 0.078853 0.022989 12.43244 6.18160 10.43829 0.062022 -0.078853 0.022989 7.10822 6.45194 2.95270 1.692692 -0.486585 0.177570 15.16772 3.09906 2.95270 1.692692 0.486585 0.177570 7.14749 7.89434 14.25284 1.204828 0.409529 -0.231412 15.20699 1.65666 14.25284 1.204828 -0.409529 -0.231412 4.79386 7.01155 4.53212 0.003597 -0.001357 -0.140136 12.85336 2.53945 4.53212 0.003597 0.001357 -0.140136 4.77451 7.29325 12.69324 0.013277 0.135008 -0.097946 12.83401 2.25775 12.69324 0.013277 -0.135008 -0.097946 6.82262 8.96206 4.06950 -0.108043 -0.047611 -0.232023 14.88212 0.58894 4.06950 -0.108043 0.047611 -0.232023 6.85808 5.32549 13.14348 -0.030149 -0.108014 -0.039316 14.91758 4.22551 13.14348 -0.030149 0.108014 -0.039316 6.31978 8.12193 6.82500 0.060831 0.088793 -0.014110 14.37928 1.42907 6.82500 0.060831 -0.088793 -0.014110 6.35760 6.29171 10.32876 -0.053428 0.098155 0.132136 14.41710 3.25929 10.32876 -0.053428 -0.098155 0.132136 8.80883 7.27385 5.17339 0.365072 -0.308568 0.070435 0.74933 2.27715 5.17339 0.365072 0.308568 0.070435 8.80972 7.05578 11.88370 0.185851 -0.015758 0.032056 0.75022 2.49522 11.88370 0.185851 0.015758 0.032056 6.77129 5.28982 5.90139 0.264824 -0.009122 0.375344 14.83079 4.26118 5.90139 0.264824 0.009122 0.375344 6.76282 9.02377 11.31103 -0.052955 0.352589 0.204759 14.82232 0.52723 11.31103 -0.052955 -0.352589 0.204759 9.57944 6.36052 8.58305 0.019314 0.032230 -0.006426 1.51994 3.19048 8.58305 0.019314 -0.032230 -0.006426 9.62319 7.94826 8.69894 0.015280 -0.102923 -0.031608 1.56369 1.60274 8.69894 0.015280 0.102923 -0.031608 6.73438 3.16679 8.63232 -0.104992 -0.130335 -0.124947 14.79388 6.38421 8.63232 -0.104992 0.130335 -0.124947 6.75630 1.59450 8.62928 0.005825 -0.008029 -0.018466 14.81580 7.95650 8.62928 0.005825 0.008029 -0.018466 11.79139 5.31461 6.72589 -0.132164 -0.069644 -0.210176 3.73189 4.23639 6.72589 -0.132164 0.069644 -0.210176 11.75215 9.06524 10.51515 0.083168 -0.033811 -0.233784 3.69265 0.48576 10.51515 0.083168 0.033811 -0.233784 4.08087 5.09818 7.99452 -0.020599 -0.126343 -0.095133 12.14037 4.45282 7.99452 -0.020599 0.126343 -0.095133 4.06031 9.26694 9.17721 -0.027210 -0.195039 -0.043435 12.11981 0.28406 9.17721 -0.027210 0.195039 -0.043435 11.81966 5.64771 11.01672 -0.018023 0.022577 0.044299 3.76016 3.90329 11.01672 -0.018023 -0.022577 0.044299 11.83051 8.73906 6.21285 0.080495 0.052529 0.070926 3.77101 0.81194 6.21285 0.080495 -0.052529 0.070926 5.11725 3.06775 11.03410 -0.095147 0.022727 -0.088793 13.17675 6.48325 11.03410 -0.095147 -0.022727 -0.088793 5.15226 1.58933 6.36419 0.054643 -0.074833 0.022248 13.21176 7.96167 6.36419 0.054643 0.074833 0.022248 0.04387 1.37267 14.29618 -0.794552 0.481474 -0.137721 8.10337 8.17833 14.29618 -0.794552 -0.481474 -0.137721 0.00876 3.40577 2.94542 -1.157090 -0.578631 0.152940 8.06826 6.14523 2.94542 -1.157090 0.578631 0.152940 6.64065 5.64832 2.68667 -0.420811 -0.217691 -0.036398 14.70015 3.90268 2.68667 -0.420811 0.217691 -0.036398 6.67649 8.72398 14.42400 -0.372690 0.170459 0.046607 14.73599 0.82702 14.42400 -0.372690 -0.170459 0.046607 12.24852 3.32348 4.57485 -0.037047 0.033453 0.094087 4.18902 6.22752 4.57485 -0.037047 -0.033453 0.094087 12.25468 1.46504 12.54279 0.021893 0.046338 0.028451 4.19518 8.08596 12.54279 0.021893 -0.046338 0.028451 4.17227 6.50585 12.65317 -0.032597 -0.061226 0.023508 12.23177 3.04515 12.65317 -0.032597 0.061226 0.023508 4.19758 7.80042 4.46469 0.022935 0.008391 0.056627 12.25708 1.75058 4.46469 0.022935 -0.008391 0.056627 6.43023 5.30230 14.01393 0.012911 -0.000708 -0.005212 14.48973 4.24870 14.01393 0.012911 0.000708 -0.005212 6.55790 8.89987 3.13323 0.171092 0.084290 0.260608 14.61740 0.65113 3.13323 0.171092 -0.084290 0.260608 6.83459 4.38930 12.79195 -0.030681 0.117294 0.013634 14.89409 5.16170 12.79195 -0.030681 -0.117294 0.013634 6.85822 0.37201 4.32557 -0.022246 0.024749 -0.101564 14.91772 9.17899 4.32557 -0.022246 -0.024749 -0.101564 5.50938 6.39630 9.84283 0.087434 0.038955 0.012720 13.56888 3.15470 9.84283 0.087434 -0.038955 0.012720 5.53384 7.86716 7.38141 0.088768 -0.006227 0.032540 13.59334 1.68384 7.38141 0.088768 0.006227 0.032540 6.95991 5.72506 9.79368 -0.006087 0.001566 -0.050154 15.01941 3.82594 9.79368 -0.006087 -0.001566 -0.050154 6.95959 8.64285 7.37911 -0.064472 -0.101838 0.113272 15.01909 0.90815 7.37911 -0.064472 0.101838 0.113272 9.36860 6.25323 12.06937 -0.059532 0.078704 0.041468 1.30910 3.29777 12.06937 -0.059532 -0.078704 0.041468 9.35792 8.09475 5.17688 -0.103003 -0.069026 -0.041262 1.29842 1.45625 5.17688 -0.103003 0.069026 -0.041262 9.39060 6.50677 5.41828 -0.237752 0.333682 -0.085973 1.33110 3.04423 5.41828 -0.237752 -0.333682 -0.085973 9.43129 7.83431 11.89821 -0.122246 -0.112166 0.011960 1.37179 1.71669 11.89821 -0.122246 0.112166 0.011960 7.18495 5.13108 6.80617 -0.155409 0.035012 -0.373764 15.24445 4.41992 6.80617 -0.155409 -0.035012 -0.373764 7.16450 9.14758 10.42196 0.037566 -0.059957 0.040326 15.22400 0.40342 10.42196 0.037566 0.059957 0.040326 6.62718 4.39909 5.50438 0.070697 -0.033451 0.001099 14.68668 5.15191 5.50438 0.070697 0.033451 0.001099 6.62373 0.40256 11.66411 0.061127 -0.346232 -0.112225 14.68323 9.14844 11.66411 0.061127 0.346232 -0.112225 ----------------------------------------------------------------------------------- total drift: 0.180285 0.000000 0.005768 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.6511768820 eV energy without entropy= -646.6511768820 energy(sigma->0) = -646.65117688 d Force =-0.1181379E+00[-0.345E+00, 0.108E+00] d Energy =-0.9672612E-01-0.214E-01 d Force =-0.8041858E+02[-0.751E+02,-0.858E+02] d Ewald =-0.8027921E+02-0.139E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5945781E-01 (-0.1060349E+02) number of electron 479.9999903 magnetization augmentation part 17.5655101 magnetization free energy = -0.639360756153E+03 energy without entropy= -0.639360756153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2214944E+00 (-0.2522598E+00) number of electron 479.9999903 magnetization augmentation part 17.5700457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7506 0.7506 free energy = -0.639582250593E+03 energy without entropy= -0.639582250593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1159853E-01 (-0.4715036E-02) number of electron 479.9999903 magnetization augmentation part 17.5520184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2439 1.2439 1.2439 free energy = -0.639570652066E+03 energy without entropy= -0.639570652066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.8445430E-02 (-0.2351176E-02) number of electron 479.9999903 magnetization augmentation part 17.5498659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3284 2.0418 1.1372 0.8063 free energy = -0.639562206636E+03 energy without entropy= -0.639562206636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1273083E-04 (-0.7873772E-03) number of electron 479.9999903 magnetization augmentation part 17.5468528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 2.3526 0.7697 1.1213 1.1213 free energy = -0.639562219367E+03 energy without entropy= -0.639562219367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1267646E-03 (-0.6551464E-04) number of electron 479.9999903 magnetization augmentation part 17.5450754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 2.4941 1.3102 1.3102 0.8822 0.8822 free energy = -0.639562092602E+03 energy without entropy= -0.639562092602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.8976293E-04 (-0.1681915E-04) number of electron 479.9999903 magnetization augmentation part 17.5450754 magnetization free energy = -0.639562182365E+03 energy without entropy= -0.639562182365E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2736 2 -40.2736 3 -39.3804 4 -39.3804 5 -38.4203 6 -38.4203 7 -42.0753 8 -42.0753 9 -43.2042 10 -43.2042 11 -42.2247 12 -42.2247 13 -97.0630 14 -97.0630 15 -97.5649 16 -97.5649 17 -95.9427 18 -95.9427 19 -97.5351 20 -97.5351 21 -96.1276 22 -96.1276 23 -97.5781 24 -97.5781 25 -96.2155 26 -96.2155 27 -97.1230 28 -97.1230 29 -97.1901 30 -97.1901 31 -78.3819 32 -78.3819 33 -78.5012 34 -78.5012 35 -78.5521 36 -78.5521 37 -78.0489 38 -78.0489 39 -79.0799 40 -79.0799 41 -77.6917 42 -77.6917 43 -80.4160 44 -80.4160 45 -79.2163 46 -79.2163 47 -79.1330 48 -79.1330 49 -78.0742 50 -78.0742 51 -79.6213 52 -79.6213 53 -78.3396 54 -78.3396 55 -78.8283 56 -78.8283 57 -78.3642 58 -78.3642 59 -79.5849 60 -79.5849 61 -77.9963 62 -77.9963 63 -79.1143 64 -79.1143 65 -78.2019 66 -78.2019 67 -41.8427 68 -41.8427 69 -41.8683 70 -41.8683 71 -42.0053 72 -42.0053 73 -41.9932 74 -41.9932 75 -42.3138 76 -42.3138 77 -41.0774 78 -41.0774 79 -41.9372 80 -41.9372 81 -41.7398 82 -41.7398 83 -40.9194 84 -40.9194 85 -42.6490 86 -42.6490 87 -40.9750 88 -40.9750 89 -42.7600 90 -42.7600 91 -42.9311 92 -42.9311 93 -44.1068 94 -44.1068 95 -44.3810 96 -44.3810 97 -43.1288 98 -43.1288 99 -42.5013 100 -42.5013 101 -41.4112 102 -41.4112 103 -41.3837 104 -41.3837 105 -42.5380 106 -42.5380 107 -42.4448 108 -42.4448 109 -43.7554 110 -43.7554 111 -41.3678 112 -41.3678 113 -42.7413 114 -42.7413 115 -41.9495 116 -41.9495 117 -42.0994 118 -42.0994 119 -41.8395 120 -41.8395 121 -42.1512 122 -42.1512 123 -41.2436 124 -41.2436 125 -43.0354 126 -43.0354 127 -43.0252 128 -43.0252 129 -41.3165 130 -41.3165 131 -42.2907 132 -42.2907 133 -41.8176 134 -41.8176 135 -42.6193 136 -42.6193 137 -41.4216 138 -41.4216 E-fermi : -3.2558 XC(G=0): -3.7634 alpha+bet : -2.6498 Fermi energy: -3.2557521387 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.0014 2.00000 2 -33.0014 2.00000 3 -32.0860 2.00000 4 -32.0860 2.00000 5 -31.1388 2.00000 6 -31.1388 2.00000 7 -25.1042 2.00000 8 -25.1042 2.00000 9 -24.2671 2.00000 10 -24.2667 2.00000 11 -24.1190 2.00000 12 -24.1187 2.00000 13 -23.9130 2.00000 14 -23.9130 2.00000 15 -23.7598 2.00000 16 -23.7586 2.00000 17 -23.7319 2.00000 18 -23.7313 2.00000 19 -23.6496 2.00000 20 -23.6490 2.00000 21 -23.3849 2.00000 22 -23.3849 2.00000 23 -23.2219 2.00000 24 -23.2208 2.00000 25 -23.1161 2.00000 26 -23.1145 2.00000 27 -23.0297 2.00000 28 -23.0296 2.00000 29 -22.9772 2.00000 30 -22.9771 2.00000 31 -22.9307 2.00000 32 -22.9306 2.00000 33 -22.7841 2.00000 34 -22.7838 2.00000 35 -22.6362 2.00000 36 -22.6352 2.00000 37 -22.6127 2.00000 38 -22.6119 2.00000 39 -22.5196 2.00000 40 -22.5184 2.00000 41 -22.2587 2.00000 42 -22.2585 2.00000 43 -17.2938 2.00000 44 -17.2906 2.00000 45 -17.2483 2.00000 46 -17.2442 2.00000 47 -17.1402 2.00000 48 -17.1316 2.00000 49 -16.7971 2.00000 50 -16.7957 2.00000 51 -16.7297 2.00000 52 -16.7159 2.00000 53 -16.6512 2.00000 54 -16.6348 2.00000 55 -16.5156 2.00000 56 -16.5145 2.00000 57 -16.3591 2.00000 58 -16.3574 2.00000 59 -16.3011 2.00000 60 -16.3009 2.00000 61 -15.8480 2.00000 62 -15.8470 2.00000 63 -15.7395 2.00000 64 -15.7374 2.00000 65 -15.5577 2.00000 66 -15.5566 2.00000 67 -15.5517 2.00000 68 -15.5508 2.00000 69 -15.5452 2.00000 70 -15.5451 2.00000 71 -15.5216 2.00000 72 -15.5213 2.00000 73 -14.6188 2.00000 74 -14.6181 2.00000 75 -14.5888 2.00000 76 -14.5877 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2.00000 126 -8.9351 2.00000 127 -8.6229 2.00000 128 -8.5148 2.00000 129 -8.4454 2.00000 130 -8.4420 2.00000 131 -8.2917 2.00000 132 -8.2690 2.00000 133 -8.2643 2.00000 134 -8.1506 2.00000 135 -8.0938 2.00000 136 -8.0801 2.00000 137 -8.0638 2.00000 138 -7.9926 2.00000 139 -7.9804 2.00000 140 -7.9597 2.00000 141 -7.8145 2.00000 142 -7.7338 2.00000 143 -7.6979 2.00000 144 -7.6163 2.00000 145 -7.5912 2.00000 146 -7.5580 2.00000 147 -7.4637 2.00000 148 -7.4510 2.00000 149 -7.4337 2.00000 150 -7.3191 2.00000 151 -7.2804 2.00000 152 -7.2653 2.00000 153 -6.6154 2.00000 154 -6.5717 2.00000 155 -6.4318 2.00000 156 -6.4261 2.00000 157 -6.2606 2.00000 158 -6.2138 2.00000 159 -6.1746 2.00000 160 -6.1644 2.00000 161 -6.1175 2.00000 162 -6.1106 2.00000 163 -6.0381 2.00000 164 -5.9970 2.00000 165 -5.7764 2.00000 166 -5.7426 2.00000 167 -5.7200 2.00000 168 -5.7026 2.00000 169 -5.5676 2.00000 170 -5.5658 2.00000 171 -5.5463 2.00000 172 -5.5115 2.00000 173 -5.4875 2.00000 174 -5.4763 2.00000 175 -5.4736 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0.213E-12 -.125E-11 0.315E+01 0.000E+00 0.175E+02 0.677E-01 -.501E-11 -.878E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.95000 2.30363 3.64729 0.030507 0.050688 0.037894 12.00950 7.24737 3.64729 0.030507 -0.050688 0.037894 1.35600 7.17922 6.44554 -0.006824 -0.040185 0.097133 9.41550 2.37178 6.44554 -0.006824 0.040185 0.097133 1.40197 7.19406 10.85117 0.036479 -0.027104 -0.156442 9.46147 2.35694 10.85117 0.036479 0.027104 -0.156442 4.13099 2.40914 8.68852 -0.016778 0.032959 -0.049630 12.19049 7.14186 8.68852 -0.016778 -0.032959 -0.049630 6.73457 7.15626 5.09799 -0.006173 0.100925 0.024392 14.79407 2.39474 5.09799 -0.006173 -0.100925 0.024392 6.77330 7.14953 12.15703 -0.034831 -0.028913 0.057267 14.83280 2.40147 12.15703 -0.034831 0.028913 0.057267 11.93911 2.37193 8.46257 -0.052473 -0.002531 0.022077 3.87961 7.17907 8.46257 -0.052473 0.002531 0.022077 2.72758 9.32570 4.48811 -0.124452 0.011879 0.142155 10.78708 0.22530 4.48811 -0.124452 -0.011879 0.142155 2.68180 4.93223 12.41701 0.020711 0.013643 0.000714 10.74130 4.61877 12.41701 0.020711 -0.013643 0.000714 2.70773 4.78113 4.66978 -0.133218 -0.065250 0.078215 10.76723 4.76987 4.66978 -0.133218 0.065250 0.078215 2.70415 0.07227 12.21372 -0.001619 0.004076 0.097190 10.76365 9.47873 12.21372 -0.001619 -0.004076 0.097190 6.77749 2.41739 4.57236 0.011042 0.062474 0.009960 14.83699 7.13361 4.57236 0.011042 -0.062474 0.009960 6.70238 2.43657 12.15718 -0.000157 -0.052692 0.076533 14.76188 7.11443 12.15718 -0.000157 0.052692 0.076533 0.27487 9.38354 8.55711 -0.030808 -0.016590 -0.000866 8.33437 0.16746 8.55711 -0.030808 0.016590 -0.000866 0.25411 4.91197 8.52904 -0.026075 0.097847 -0.073654 8.31361 4.63903 8.52904 -0.026075 -0.097847 -0.073654 2.09947 2.39719 8.47884 -0.107441 -0.029689 0.049625 10.15897 7.15381 8.47884 -0.107441 0.029689 0.049625 6.19390 2.37362 8.41028 0.045984 0.038531 0.054082 14.25340 7.17738 8.41028 0.045984 -0.038531 0.054082 4.13305 4.18648 7.61240 0.078031 0.086266 0.127238 12.19255 5.36452 7.61240 0.078031 -0.086266 0.127238 4.09496 0.60049 9.60119 0.063898 -0.148309 -0.178328 12.15446 8.95051 9.60119 0.063898 0.148309 -0.178328 4.23982 1.53535 6.69640 -0.071947 0.125099 -0.092667 12.29932 8.01565 6.69640 -0.071947 -0.125099 -0.092667 4.37447 3.37612 10.43530 0.011321 0.053378 -0.086774 12.43397 6.17488 10.43530 0.011321 -0.053378 -0.086774 7.11927 6.42268 2.98779 0.559171 0.052141 0.092107 15.17877 3.12832 2.98779 0.559171 -0.052141 0.092107 7.15344 7.91608 14.21594 0.322867 -0.041397 -0.159808 15.21294 1.63492 14.21594 0.322867 0.041397 -0.159808 4.78792 7.01150 4.52195 0.106038 0.001291 -0.146101 12.84742 2.53950 4.52195 0.106038 -0.001291 -0.146101 4.76984 7.29725 12.69507 0.137547 0.033532 -0.079216 12.82934 2.25375 12.69507 0.137547 -0.033532 -0.079216 6.83197 8.96173 4.05802 -0.025135 -0.058692 0.067118 14.89147 0.58927 4.05802 -0.025135 0.058692 0.067118 6.86285 5.32740 13.14959 0.031466 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0.015833 14.61235 0.63835 3.13104 0.091781 -0.101795 0.015833 6.84061 4.39386 12.79284 -0.042513 0.070072 0.023094 14.90011 5.15714 12.79284 -0.042513 -0.070072 0.023094 6.86242 0.36667 4.33859 -0.049014 -0.013409 -0.166230 14.92192 9.18433 4.33859 -0.049014 0.013409 -0.166230 5.51576 6.40094 9.84445 0.005516 0.062335 0.016649 13.57526 3.15006 9.84445 0.005516 -0.062335 0.016649 5.54366 7.87519 7.38612 -0.108715 -0.124123 -0.003512 13.60316 1.67581 7.38612 -0.108715 0.124123 -0.003512 6.95752 5.72866 9.79538 0.005039 0.024937 0.009829 15.01702 3.82234 9.79538 0.005039 -0.024937 0.009829 6.94771 8.63186 7.38590 0.149669 0.013045 0.074697 15.00721 0.91914 7.38590 0.149669 -0.013045 0.074697 9.36653 6.25504 12.06300 -0.008644 0.001994 0.045246 1.30703 3.29596 12.06300 -0.008644 -0.001994 0.045246 9.35795 8.09232 5.18376 -0.075539 -0.049953 -0.038728 1.29845 1.45868 5.18376 -0.075539 0.049953 -0.038728 9.38952 6.50827 5.41165 -0.081081 0.124591 -0.008727 1.33002 3.04273 5.41165 -0.081081 -0.124591 -0.008727 9.42691 7.83088 11.89572 -0.010227 0.028378 0.007340 1.36741 1.72012 11.89572 -0.010227 -0.028378 0.007340 7.17796 5.12740 6.80592 0.003556 0.069546 -0.018773 15.23746 4.42360 6.80592 0.003556 -0.069546 -0.018773 7.16298 9.15178 10.41692 -0.007431 -0.085716 0.114818 15.22248 0.39922 10.41692 -0.007431 0.085716 0.114818 6.63013 4.39831 5.51798 0.047240 0.101165 -0.013592 14.68963 5.15269 5.51798 0.047240 -0.101165 -0.013592 6.62836 0.39862 11.65944 0.002318 -0.102445 0.003837 14.68786 9.15238 11.65944 0.002318 0.102445 0.003837 ----------------------------------------------------------------------------------- total drift: 0.169002 0.000000 0.033404 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.7624569163 eV energy without entropy= -646.7624569163 energy(sigma->0) = -646.76245692 d Force = 0.1244546E+00[-0.133E-01, 0.262E+00] d Energy = 0.1112800E+00 0.132E-01 d Force = 0.6014792E+02[ 0.632E+02, 0.571E+02] d Ewald = 0.6008321E+02 0.647E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1636762E-01 (-0.2748253E+00) number of electron 479.9999896 magnetization augmentation part 17.5405716 magnetization free energy = -0.639578460220E+03 energy without entropy= -0.639578460220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6105442E-02 (-0.6900531E-02) number of electron 479.9999896 magnetization augmentation part 17.5408172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7668 0.7668 free energy = -0.639584565662E+03 energy without entropy= -0.639584565662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3228733E-03 (-0.1329002E-03) number of electron 479.9999896 magnetization augmentation part 17.5409660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2985 1.2985 1.2985 free energy = -0.639584242789E+03 energy without entropy= -0.639584242789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.7364222E-05 (-0.9200760E-04) number of electron 479.9999896 magnetization augmentation part 17.5409660 magnetization free energy = -0.639584235424E+03 energy without entropy= -0.639584235424E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2662 2 -40.2662 3 -39.3706 4 -39.3706 5 -38.4128 6 -38.4128 7 -42.0683 8 -42.0683 9 -43.1997 10 -43.1997 11 -42.2169 12 -42.2169 13 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-44.2942 97 -43.0535 98 -43.0535 99 -42.4718 100 -42.4718 101 -41.3915 102 -41.3915 103 -41.3516 104 -41.3516 105 -42.5179 106 -42.5179 107 -42.4024 108 -42.4024 109 -43.7427 110 -43.7427 111 -41.3814 112 -41.3814 113 -42.7451 114 -42.7451 115 -41.9340 116 -41.9340 117 -42.0602 118 -42.0602 119 -41.8303 120 -41.8303 121 -42.1246 122 -42.1246 123 -41.2400 124 -41.2400 125 -43.0445 126 -43.0445 127 -43.0565 128 -43.0565 129 -41.2951 130 -41.2951 131 -42.2790 132 -42.2790 133 -41.8320 134 -41.8320 135 -42.6446 136 -42.6446 137 -41.4267 138 -41.4267 E-fermi : -3.2489 XC(G=0): -3.7532 alpha+bet : -2.6498 Fermi energy: -3.2488641398 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9938 2.00000 2 -32.9938 2.00000 3 -32.0766 2.00000 4 -32.0766 2.00000 5 -31.1312 2.00000 6 -31.1312 2.00000 7 -25.0977 2.00000 8 -25.0977 2.00000 9 -24.2692 2.00000 10 -24.2688 2.00000 11 -24.1323 2.00000 12 -24.1319 2.00000 13 -23.8929 2.00000 14 -23.8929 2.00000 15 -23.7489 2.00000 16 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0.104E+01 0.695E+01 -.279E+01 -.765E-03 -.213E-03 0.117E-02 ----------------------------------------------------------------------------------------------- -.247E+01 0.363E-10 -.177E+02 0.592E-12 0.142E-13 -.222E-11 0.282E+01 0.000E+00 0.175E+02 -.224E+00 0.288E-11 0.247E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.94903 2.30368 3.65492 0.028562 0.045402 0.049022 12.00853 7.24732 3.65492 0.028562 -0.045402 0.049022 1.35502 7.17921 6.44418 -0.007021 -0.042409 0.104380 9.41452 2.37179 6.44418 -0.007021 0.042409 0.104380 1.40253 7.19382 10.84832 0.033440 -0.028443 -0.153172 9.46203 2.35718 10.84832 0.033440 0.028443 -0.153172 4.13050 2.40959 8.68969 -0.011937 0.027533 -0.059715 12.19000 7.14141 8.68969 -0.011937 -0.027533 -0.059715 6.73457 7.15740 5.10028 0.002061 0.089220 0.020279 14.79407 2.39360 5.10028 0.002061 -0.089220 0.020279 6.77302 7.14883 12.15729 -0.025053 -0.025886 0.046306 14.83252 2.40217 12.15729 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0.048258 9.35712 8.09209 5.18246 -0.049862 -0.026353 -0.034424 1.29762 1.45891 5.18246 -0.049862 0.026353 -0.034424 9.38877 6.50944 5.41240 -0.011230 0.044936 0.018309 1.32927 3.04156 5.41240 -0.011230 -0.044936 0.018309 9.42736 7.83162 11.89612 -0.035336 -0.009515 0.007701 1.36786 1.71938 11.89612 -0.035336 0.009515 0.007701 7.17889 5.12863 6.80575 -0.008540 0.049206 -0.047104 15.23839 4.42237 6.80575 -0.008540 -0.049206 -0.047104 7.16309 9.15032 10.41881 0.023276 -0.065171 0.048761 15.22259 0.40068 10.41881 0.023276 0.065171 0.048761 6.63027 4.39951 5.51610 0.039939 -0.007129 -0.040317 14.68977 5.15149 5.51610 0.039939 0.007129 -0.040317 6.62780 0.39801 11.66007 0.003125 -0.061131 0.008377 14.68730 9.15299 11.66007 0.003125 0.061131 0.008377 ----------------------------------------------------------------------------------- total drift: 0.133264 0.000000 0.019084 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.7900237260 eV energy without entropy= -646.7900237260 energy(sigma->0) = -646.79002373 d Force = 0.2641006E-01[ 0.152E-01, 0.376E-01] d Energy = 0.2756681E-01-0.116E-02 d Force =-0.1970885E+02[-0.197E+02,-0.197E+02] d Ewald =-0.1970898E+02 0.124E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.027567 1 .order -0.026410 -0.037579 -0.015242 (g-gl).g = 0.130E+00 g.g = 0.159E+00 gl.gl = 0.512E+00 g(Force) = 0.159E+00 g(Stress)= 0.000E+00 ortho = 0.296E-01 gamma = 0.25333 trial = 0.22552 opt step = 0.33118 (harmonic = 0.37939) maximal distance =0.01125008 next E = -646.793713 (d E = -0.03126) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1444724E-02 (-0.6015732E-01) number of electron 479.9999894 magnetization augmentation part 17.5382810 magnetization free energy = -0.639585687512E+03 energy without entropy= -0.639585687512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1295049E-02 (-0.1479037E-02) number of electron 479.9999894 magnetization augmentation part 17.5386308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8077 0.8077 free energy = -0.639586982561E+03 energy without entropy= -0.639586982561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4594096E-04 (-0.3203686E-04) number of electron 479.9999894 magnetization augmentation part 17.5386308 magnetization free energy = -0.639586936620E+03 energy without entropy= -0.639586936620E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2631 2 -40.2631 3 -39.3669 4 -39.3669 5 -38.4126 6 -38.4126 7 -42.0686 8 -42.0686 9 -43.1988 10 -43.1988 11 -42.2162 12 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90588.97436************ 0.00000 0.00000 104.63813 Hartree 97224.94065 97628.48060-89944.65780 0.00000 -0.00000 42.81007 E(xc) -2038.75122 -2032.98496 -2042.82288 0.00000 -0.00000 0.36450 Local ************************184081.49230 -0.00000 -0.00000 -127.65688 n-local 78.94921 81.77144 77.26618 -0.00000 0.00000 -0.13756 augment -42.85471 -55.11457 -34.35342 -0.00000 0.00000 -1.37502 Kinetic 8310.08900 8089.83336 8457.52064 0.00000 0.00000 -18.97517 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.18513 -7.99063 -8.36376 0.00000 -0.00000 0.12715 ------------------------------------------------------------------------------------- Total -3.62326 -4.19406 -9.48859 0.00000 0.00000 -0.20477 in kB -1.45027 -1.67875 -3.79797 0.00000 0.00000 -0.08196 external pressure = -2.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors 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-.117E+02 -.737E+02 0.124E+03 0.105E+01 0.696E+01 -.279E+01 -.186E-02 0.889E-03 0.112E-02 ----------------------------------------------------------------------------------------------- -.210E+01 -.203E-10 -.180E+02 0.515E-13 0.128E-12 -.546E-11 0.293E+01 0.000E+00 0.175E+02 -.599E+00 0.776E-11 0.528E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.94857 2.30371 3.65850 0.027041 0.046720 0.046269 12.00807 7.24729 3.65850 0.027041 -0.046720 0.046269 1.35455 7.17921 6.44355 -0.007917 -0.043054 0.107850 9.41405 2.37179 6.44355 -0.007917 0.043054 0.107850 1.40279 7.19370 10.84698 0.033260 -0.026115 -0.147303 9.46229 2.35730 10.84698 0.033260 0.026115 -0.147303 4.13027 2.40980 8.69023 -0.011353 0.026152 -0.064049 12.18977 7.14120 8.69023 -0.011353 -0.026152 -0.064049 6.73457 7.15793 5.10136 0.004981 0.083255 0.014088 14.79407 2.39307 5.10136 0.004981 -0.083255 0.014088 6.77289 7.14850 12.15741 -0.021932 -0.025341 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4.77291 7.29704 12.69347 -0.018579 0.001551 -0.085911 12.83241 2.25396 12.69347 -0.018579 -0.001551 -0.085911 6.82982 8.96085 4.06124 -0.044533 -0.032219 -0.030403 14.88932 0.59015 4.06124 -0.044533 0.032219 -0.030403 6.86246 5.32636 13.14607 -0.072020 0.025798 0.099078 14.92196 4.22464 13.14607 -0.072020 -0.025798 0.099078 6.31943 8.12275 6.81815 -0.003334 0.071815 0.056577 14.37893 1.42825 6.81815 -0.003334 -0.071815 0.056577 6.35556 6.28699 10.34008 -0.003296 0.038455 0.038860 14.41506 3.26401 10.34008 -0.003296 -0.038455 0.038860 8.81039 7.27195 5.18681 0.016257 -0.009460 -0.042546 0.75089 2.27905 5.18681 0.016257 0.009460 -0.042546 8.81072 7.05383 11.87197 0.043164 0.013553 0.024470 0.75122 2.49717 11.87197 0.043164 -0.013553 0.024470 6.76976 5.29081 5.90983 0.118814 0.070488 0.064517 14.82926 4.26019 5.90983 0.118814 -0.070488 0.064517 6.75432 9.02805 11.30493 0.018313 0.009293 0.089167 14.81382 0.52295 11.30493 0.018313 -0.009293 0.089167 9.57917 6.36196 8.58086 -0.017824 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1.30728 3.29627 12.06491 0.003856 0.010440 0.049638 9.35674 8.09198 5.18185 -0.037958 -0.014721 -0.033009 1.29724 1.45902 5.18185 -0.037958 0.014721 -0.033009 9.38843 6.50998 5.41275 0.021282 0.006639 0.030759 1.32893 3.04102 5.41275 0.021282 -0.006639 0.030759 9.42757 7.83197 11.89631 -0.047611 -0.027095 0.007968 1.36807 1.71903 11.89631 -0.047611 0.027095 0.007968 7.17932 5.12920 6.80567 -0.014979 0.039334 -0.060992 15.23882 4.42180 6.80567 -0.014979 -0.039334 -0.060992 7.16315 9.14963 10.41969 0.037577 -0.055226 0.016066 15.22265 0.40137 10.41969 0.037577 0.055226 0.016066 6.63034 4.40007 5.51522 0.035674 -0.058445 -0.053582 14.68984 5.15093 5.51522 0.035674 0.058445 -0.053582 6.62753 0.39772 11.66037 0.002629 -0.041442 0.010519 14.68703 9.15328 11.66037 0.002629 0.041442 0.010519 ----------------------------------------------------------------------------------- total drift: 0.229182 -0.000000 0.056972 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.7953010375 eV energy without entropy= -646.7953010375 energy(sigma->0) = -646.79530104 d Force = 0.4872395E-02[ 0.260E-02, 0.714E-02] d Energy = 0.5277311E-02-0.405E-03 d Force =-0.9214797E+01[-0.921E+01,-0.922E+01] d Ewald =-0.9214811E+01 0.144E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.1411732E-01 (-0.2388581E+00) number of electron 479.9999890 magnetization augmentation part 17.5336022 magnetization free energy = -0.639572865240E+03 energy without entropy= -0.639572865240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4843953E-02 (-0.5814070E-02) number of electron 479.9999890 magnetization augmentation part 17.5342518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7681 0.7681 free energy = -0.639577709193E+03 energy without entropy= -0.639577709193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3987334E-03 (-0.1210213E-03) number of electron 479.9999890 magnetization augmentation part 17.5346333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3069 1.3069 1.3069 free energy = -0.639577310459E+03 energy without entropy= -0.639577310459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2035404E-03 (-0.8386649E-04) number of electron 479.9999890 magnetization augmentation part 17.5340153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 2.0626 1.1349 0.8176 free energy = -0.639577106919E+03 energy without entropy= -0.639577106919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3148939E-04 (-0.2340076E-04) number of electron 479.9999890 magnetization augmentation part 17.5340153 magnetization free energy = -0.639577138408E+03 energy without entropy= -0.639577138408E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2592 2 -40.2592 3 -39.3593 4 -39.3593 5 -38.4182 6 -38.4182 7 -42.0757 8 -42.0757 9 -43.2003 10 -43.2003 11 -42.2200 12 -42.2200 13 -97.0594 14 -97.0594 15 -97.5540 16 -97.5540 17 -95.9548 18 -95.9548 19 -97.5275 20 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----------------------------------------------------------------------------------------------- -.217E+01 0.138E-10 -.184E+02 0.751E-12 -.568E-13 -.294E-11 0.227E+01 0.000E+00 0.181E+02 0.715E-01 0.188E-11 0.383E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.94766 2.30376 3.66565 0.027571 0.049741 0.051279 12.00716 7.24724 3.66565 0.027571 -0.049741 0.051279 1.35363 7.17921 6.44227 -0.007797 -0.043783 0.112307 9.41313 2.37179 6.44227 -0.007797 0.043783 0.112307 1.40332 7.19347 10.84431 0.030843 -0.024022 -0.147602 9.46282 2.35753 10.84431 0.030843 0.024022 -0.147602 4.12981 2.41023 8.69133 -0.006828 0.022375 -0.074774 12.18931 7.14077 8.69133 -0.006828 -0.022375 -0.074774 6.73457 7.15899 5.10351 0.012073 0.071945 0.000125 14.79407 2.39201 5.10351 0.012073 -0.071945 0.000125 6.77263 7.14785 12.15765 -0.013381 -0.022508 0.034805 14.83213 2.40315 12.15765 -0.013381 0.022508 0.034805 11.93508 2.37083 8.46394 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0.007952 -0.030600 1.29646 1.45924 5.18063 -0.013302 -0.007952 -0.030600 9.38773 6.51107 5.41345 0.089601 -0.071789 0.056530 1.32823 3.03993 5.41345 0.089601 0.071789 0.056530 9.42798 7.83267 11.89668 -0.071810 -0.063807 0.009556 1.36848 1.71833 11.89668 -0.071810 0.063807 0.009556 7.18020 5.13035 6.80551 -0.026219 0.019719 -0.090029 15.23970 4.42065 6.80551 -0.026219 -0.019719 -0.090029 7.16325 9.14825 10.42147 0.067916 -0.036000 -0.048032 15.22275 0.40275 10.42147 0.067916 0.036000 -0.048032 6.63046 4.40120 5.51346 0.028403 -0.164994 -0.082424 14.68996 5.14980 5.51346 0.028403 0.164994 -0.082424 6.62700 0.39715 11.66097 0.003751 -0.002099 0.015611 14.68650 9.15385 11.66097 0.003751 0.002099 0.015611 ----------------------------------------------------------------------------------- total drift: 0.169448 0.000000 0.032696 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.7906393049 eV energy without entropy= -646.7906393049 energy(sigma->0) = -646.79063930 d Force =-0.4605463E-02[-0.144E-01, 0.521E-02] d Energy =-0.4661733E-02 0.563E-04 d Force =-0.1839084E+02[-0.184E+02,-0.184E+02] d Ewald =-0.1839094E+02 0.106E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.6747616E-02 (-0.1298843E+00) number of electron 479.9999893 magnetization augmentation part 17.5386309 magnetization free energy = -0.639583854535E+03 energy without entropy= -0.639583854535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2785056E-02 (-0.3226157E-02) number of electron 479.9999893 magnetization augmentation part 17.5385689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7456 0.7456 free energy = -0.639586639591E+03 energy without entropy= -0.639586639591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2071209E-03 (-0.6335555E-04) number of electron 479.9999893 magnetization augmentation part 17.5380807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2830 1.2830 1.2830 free energy = -0.639586432470E+03 energy without entropy= -0.639586432470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1001683E-03 (-0.4331765E-04) number of electron 479.9999893 magnetization augmentation part 17.5382043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3177 1.9765 1.1701 0.8065 free energy = -0.639586332302E+03 energy without entropy= -0.639586332302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1480897E-04 (-0.1181988E-04) number of electron 479.9999893 magnetization augmentation part 17.5382043 magnetization free energy = -0.639586347111E+03 energy without entropy= -0.639586347111E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2612 2 -40.2612 3 -39.3619 4 -39.3619 5 -38.4171 6 -38.4171 7 -42.0739 8 -42.0739 9 -43.1994 10 -43.1994 11 -42.2202 12 -42.2202 13 -97.0589 14 -97.0589 15 -97.5547 16 -97.5547 17 -95.9502 18 -95.9502 19 -97.5273 20 -97.5273 21 -96.1366 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105 -42.5036 106 -42.5036 107 -42.3836 108 -42.3836 109 -43.7327 110 -43.7327 111 -41.4009 112 -41.4009 113 -42.7470 114 -42.7470 115 -41.9305 116 -41.9305 117 -42.0412 118 -42.0412 119 -41.8307 120 -41.8307 121 -42.1141 122 -42.1141 123 -41.2486 124 -41.2486 125 -43.0543 126 -43.0543 127 -43.0817 128 -43.0817 129 -41.2918 130 -41.2918 131 -42.2759 132 -42.2759 133 -41.8516 134 -41.8516 135 -42.6663 136 -42.6663 137 -41.4404 138 -41.4404 E-fermi : -3.2351 XC(G=0): -3.7179 alpha+bet : -2.6498 Fermi energy: -3.2350925053 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9886 2.00000 2 -32.9886 2.00000 3 -32.0681 2.00000 4 -32.0681 2.00000 5 -31.1356 2.00000 6 -31.1356 2.00000 7 -25.0844 2.00000 8 -25.0843 2.00000 9 -24.2719 2.00000 10 -24.2714 2.00000 11 -24.1431 2.00000 12 -24.1427 2.00000 13 -23.8837 2.00000 14 -23.8837 2.00000 15 -23.7487 2.00000 16 -23.7469 2.00000 17 -23.7303 2.00000 18 -23.7291 2.00000 19 -23.6453 2.00000 20 -23.6448 2.00000 21 -23.3406 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-0.033127 1.29703 1.45908 5.18153 -0.030921 0.008175 -0.033127 9.38824 6.51027 5.41294 0.039961 -0.015040 0.037154 1.32874 3.04073 5.41294 0.039961 0.015040 0.037154 9.42768 7.83216 11.89640 -0.054633 -0.037304 0.009208 1.36818 1.71884 11.89640 -0.054633 0.037304 0.009208 7.17956 5.12951 6.80563 -0.017711 0.033597 -0.068899 15.23906 4.42149 6.80563 -0.017711 -0.033597 -0.068899 7.16318 9.14926 10.42016 0.046299 -0.049890 -0.001650 15.22268 0.40174 10.42016 0.046299 0.049890 -0.001650 6.63037 4.40037 5.51475 0.033893 -0.087738 -0.062015 14.68987 5.15063 5.51475 0.033893 0.087738 -0.062015 6.62739 0.39757 11.66053 0.003128 -0.030401 0.012474 14.68689 9.15343 11.66053 0.003128 0.030401 0.012474 ----------------------------------------------------------------------------------- total drift: 0.251355 -0.000000 0.014583 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.7960764540 eV energy without entropy= -646.7960764540 energy(sigma->0) = -646.79607645 d Force = 0.5269825E-02[-0.527E-04, 0.106E-01] d Energy = 0.5437149E-02-0.167E-03 d Force = 0.1350635E+02[ 0.135E+02, 0.135E+02] d Ewald = 0.1350639E+02-0.414E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1423637E-01 (-0.2086259E+00) number of electron 479.9999887 magnetization augmentation part 17.5419030 magnetization free energy = -0.639600568669E+03 energy without entropy= -0.639600568669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4542221E-02 (-0.5158369E-02) number of electron 479.9999887 magnetization augmentation part 17.5412348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7573 0.7573 free energy = -0.639605110890E+03 energy without entropy= -0.639605110890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2306893E-03 (-0.1028590E-03) number of electron 479.9999887 magnetization augmentation part 17.5412383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2817 1.2817 1.2817 free energy = -0.639604880201E+03 energy without entropy= -0.639604880201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1589461E-03 (-0.6392756E-04) number of electron 479.9999887 magnetization augmentation part 17.5415015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3139 2.0383 1.1244 0.7790 free energy = -0.639604721255E+03 energy without entropy= -0.639604721255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.7558509E-05 (-0.1658803E-04) number of electron 479.9999887 magnetization augmentation part 17.5415015 magnetization free energy = -0.639604728813E+03 energy without entropy= -0.639604728813E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2604 2 -40.2604 3 -39.3610 4 -39.3610 5 -38.4213 6 -38.4213 7 -42.0836 8 -42.0836 9 -43.2081 10 -43.2081 11 -42.2219 12 -42.2219 13 -97.0705 14 -97.0705 15 -97.5556 16 -97.5556 17 -95.9548 18 -95.9548 19 -97.5282 20 -97.5282 21 -96.1338 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1.29597 1.45937 5.18005 -0.000402 -0.024750 -0.030717 9.38812 6.51105 5.41402 0.079127 -0.059673 0.051129 1.32862 3.03995 5.41402 0.079127 0.059673 0.051129 9.42737 7.83231 11.89685 -0.037827 -0.027027 0.011901 1.36787 1.71869 11.89685 -0.037827 0.027027 0.011901 7.18010 5.13094 6.80463 0.005860 0.005505 -0.020972 15.23960 4.42006 6.80463 0.005860 -0.005505 -0.020972 7.16384 9.14743 10.42171 0.046877 -0.038861 -0.002274 15.22334 0.40357 10.42171 0.046877 0.038861 -0.002274 6.63091 4.40027 5.51243 0.046776 -0.064966 -0.035522 14.69041 5.15073 5.51243 0.046776 0.064966 -0.035522 6.62696 0.39669 11.66121 0.000433 0.027741 0.027955 14.68646 9.15431 11.66121 0.000433 -0.027741 0.027955 ----------------------------------------------------------------------------------- total drift: 0.172302 0.000000 0.036950 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.8203326458 eV energy without entropy= -646.8203326458 energy(sigma->0) = -646.82033265 d Force = 0.2435292E-01[ 0.214E-01, 0.273E-01] d Energy = 0.2425619E-01 0.967E-04 d Force =-0.1901364E+02[-0.190E+02,-0.191E+02] d Ewald =-0.1901366E+02 0.180E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024256 1 .order -0.024353 -0.027315 -0.021390 (g-gl).g = 0.115E+00 g.g = 0.106E+00 gl.gl = 0.159E+00 g(Force) = 0.106E+00 g(Stress)= 0.000E+00 ortho = 0.340E-03 gamma = 0.72181 trial = 0.25786 opt step = 1.03145 (harmonic = 1.18882) maximal distance =0.03158513 next E = -646.859042 (d E = -0.06297) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1785920E-01 (-0.1877791E+01) number of electron 479.9999895 magnetization augmentation part 17.5531670 magnetization free energy = -0.639586862050E+03 energy without entropy= -0.639586862050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4119294E-01 (-0.4687679E-01) number of electron 479.9999895 magnetization augmentation part 17.5519864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7669 0.7669 free energy = -0.639628054989E+03 energy without entropy= -0.639628054989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2100764E-02 (-0.9293634E-03) number of electron 479.9999895 magnetization augmentation part 17.5509533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2857 1.2857 1.2857 free energy = -0.639625954226E+03 energy without entropy= -0.639625954226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1449309E-02 (-0.5722793E-03) number of electron 479.9999895 magnetization augmentation part 17.5506575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3186 2.0502 1.1181 0.7876 free energy = -0.639624504916E+03 energy without entropy= -0.639624504916E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1436696E-03 (-0.1516303E-03) number of electron 479.9999895 magnetization augmentation part 17.5511091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3331 2.3722 1.0999 1.0999 0.7602 free energy = -0.639624648586E+03 energy without entropy= -0.639624648586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.7158562E-04 (-0.1782226E-04) number of electron 479.9999895 magnetization augmentation part 17.5511091 magnetization free energy = -0.639624720171E+03 energy without entropy= -0.639624720171E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2607 2 -40.2607 3 -39.3607 4 -39.3607 5 -38.4405 6 -38.4405 7 -42.1233 8 -42.1233 9 -43.2416 10 -43.2416 11 -42.2324 12 -42.2324 13 -97.1158 14 -97.1158 15 -97.5617 16 -97.5617 17 -95.9751 18 -95.9751 19 -97.5356 20 -97.5356 21 -96.1320 22 -96.1320 23 -97.5720 24 -97.5720 25 -96.2140 26 -96.2140 27 -97.1570 28 -97.1570 29 -97.2005 30 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3.2914 0.00000 278 3.3049 0.00000 279 3.3140 0.00000 280 3.3856 0.00000 281 3.3899 0.00000 282 3.4091 0.00000 283 3.4495 0.00000 284 3.4968 0.00000 285 3.5201 0.00000 286 3.5204 0.00000 287 3.5252 0.00000 288 3.5892 0.00000 289 3.6075 0.00000 290 3.6094 0.00000 291 3.6508 0.00000 292 3.7263 0.00000 293 3.7579 0.00000 294 3.7794 0.00000 295 3.8105 0.00000 296 3.8197 0.00000 297 3.8288 0.00000 298 3.8967 0.00000 299 3.9073 0.00000 300 3.9387 0.00000 301 3.9594 0.00000 302 3.9912 0.00000 303 4.0086 0.00000 304 4.0237 0.00000 305 4.0781 0.00000 306 4.1160 0.00000 307 4.1254 0.00000 308 4.1527 0.00000 309 4.1663 0.00000 310 4.1666 0.00000 311 4.2089 0.00000 312 4.2455 0.00000 313 4.2748 0.00000 314 4.3032 0.00000 315 4.3194 0.00000 316 4.3265 0.00000 317 4.3718 0.00000 318 4.4246 0.00000 319 4.4299 0.00000 320 4.4465 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.9876 2.00000 2 -32.9876 2.00000 3 -32.0684 2.00000 4 -32.0684 2.00000 5 -31.1585 2.00000 6 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0.526E-12 0.445E+00 0.000E+00 0.220E+02 -.148E-01 -.577E-12 0.167E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.94645 2.30629 3.68796 0.024479 0.048009 0.050251 12.00595 7.24471 3.68796 0.024479 -0.048009 0.050251 1.35060 7.17702 6.44408 -0.015793 -0.042399 0.109507 9.41010 2.37398 6.44408 -0.015793 0.042399 0.109507 1.40641 7.19156 10.82941 0.016908 -0.017438 -0.106883 9.46591 2.35944 10.82941 0.016908 0.017438 -0.106883 4.12802 2.41271 8.69102 0.002781 0.023403 -0.058433 12.18752 7.13829 8.69102 0.002781 -0.023403 -0.058433 6.73485 7.16596 5.10983 0.016625 0.006178 -0.037685 14.79435 2.38504 5.10983 0.016625 -0.006178 -0.037685 6.77090 7.14480 12.16034 0.018218 0.002013 0.040148 14.83040 2.40620 12.16034 0.018218 -0.002013 0.040148 11.92859 2.36962 8.46588 -0.019221 -0.006852 -0.015882 3.86909 7.18138 8.46588 -0.019221 0.006852 -0.015882 2.71318 9.31051 4.50826 -0.089441 0.023034 0.116130 10.77268 0.24049 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4.13773 4.18968 7.61469 -0.001097 0.022625 -0.106603 12.19723 5.36132 7.61469 -0.001097 -0.022625 -0.106603 4.09971 0.59539 9.59417 0.025788 -0.078466 -0.134484 12.15921 8.95561 9.59417 0.025788 0.078466 -0.134484 4.22657 1.55849 6.67475 0.017196 -0.018335 -0.208407 12.28607 7.99251 6.67475 0.017196 0.018335 -0.208407 4.37419 3.37928 10.43464 -0.009382 0.075634 0.056642 12.43369 6.17172 10.43464 -0.009382 -0.075634 0.056642 7.13283 6.42957 2.96841 -0.069448 0.105815 0.173770 15.19233 3.12143 2.96841 -0.069448 -0.105815 0.173770 7.16216 7.91550 14.22717 -0.079612 0.063409 -0.219293 15.22166 1.63550 14.22717 -0.079612 -0.063409 -0.219293 4.79521 7.00908 4.51313 -0.204226 -0.060275 -0.111959 12.85471 2.54192 4.51313 -0.204226 0.060275 -0.111959 4.77811 7.29629 12.68522 -0.189408 -0.072698 -0.061371 12.83761 2.25471 12.68522 -0.189408 0.072698 -0.061371 6.82235 8.95753 4.06684 -0.008376 0.152308 0.105369 14.88185 0.59347 4.06684 -0.008376 -0.152308 0.105369 6.85712 5.32567 13.14458 0.040949 0.008308 -0.116157 14.91662 4.22533 13.14458 0.040949 -0.008308 -0.116157 6.32138 8.12951 6.82395 -0.056097 0.029360 0.080496 14.38088 1.42149 6.82395 -0.056097 -0.029360 0.080496 6.35749 6.29269 10.33810 0.049692 0.012208 -0.006834 14.41699 3.25831 10.33810 0.049692 -0.012208 -0.006834 8.81689 7.26841 5.17691 -0.301794 0.058376 -0.116304 0.75739 2.28259 5.17691 -0.301794 -0.058376 -0.116304 8.81353 7.05339 11.88088 -0.065996 -0.037312 0.006741 0.75403 2.49761 11.88088 -0.065996 0.037312 0.006741 6.78113 5.28848 5.90768 -0.041568 0.153823 -0.236444 14.84063 4.26252 5.90768 -0.041568 -0.153823 -0.236444 6.76185 9.03063 11.31394 0.008938 -0.318230 0.042134 14.82135 0.52037 11.31394 0.008938 0.318230 0.042134 9.57909 6.36251 8.58167 -0.076570 -0.066878 0.012928 1.51959 3.18849 8.58167 -0.076570 0.066878 0.012928 9.61756 7.94658 8.69835 -0.119876 0.087964 0.028478 1.55806 1.60442 8.69835 -0.119876 -0.087964 0.028478 6.73332 3.16359 8.62430 0.061349 0.106285 -0.042008 14.79282 6.38741 8.62430 0.061349 -0.106285 -0.042008 6.75834 1.59508 8.62851 0.047264 -0.064972 0.009251 14.81784 7.95592 8.62851 0.047264 0.064972 0.009251 11.78779 5.30657 6.72567 -0.015719 -0.009143 0.013363 3.72829 4.24443 6.72567 -0.015719 0.009143 0.013363 11.75566 9.06050 10.50763 0.011381 0.005448 -0.055707 3.69616 0.49050 10.50763 0.011381 -0.005448 -0.055707 4.07750 5.09866 7.99103 -0.008549 0.094122 0.061831 12.13700 4.45234 7.99103 -0.008549 -0.094122 0.061831 4.05949 9.25603 9.17604 -0.021406 0.055281 0.082858 12.11899 0.29497 9.17604 -0.021406 -0.055281 0.082858 11.81207 5.64861 11.02105 0.108017 0.099081 -0.032489 3.75257 3.90239 11.02105 0.108017 -0.099081 -0.032489 11.83863 8.74204 6.21538 0.021027 0.015201 0.095468 3.77913 0.80896 6.21538 0.021027 -0.015201 0.095468 5.11763 3.06625 11.02688 -0.133670 0.058680 -0.081196 13.17713 6.48475 11.02688 -0.133670 -0.058680 -0.081196 5.15418 1.58243 6.36047 0.030599 -0.022426 0.065879 13.21368 7.96857 6.36047 0.030599 0.022426 0.065879 0.04203 1.39159 14.29699 0.129578 -0.018326 -0.064719 8.10153 8.15941 14.29699 0.129578 0.018326 -0.064719 0.00460 3.39026 2.94479 0.285489 0.094322 0.094472 8.06410 6.16074 2.94479 0.285489 -0.094322 0.094472 6.62929 5.64965 2.68906 -0.121510 -0.116603 0.014298 14.68879 3.90135 2.68906 -0.121510 0.116603 0.014298 6.66091 8.72499 14.42983 -0.028581 0.006225 -0.008224 14.72041 0.82601 14.42983 -0.028581 -0.006225 -0.008224 12.24327 3.32431 4.58511 0.071512 -0.077360 0.059119 4.18377 6.22669 4.58511 0.071512 0.077360 0.059119 12.25139 1.46461 12.54539 0.039022 0.022884 0.016039 4.19189 8.08639 12.54539 0.039022 -0.022884 0.016039 4.17075 6.50473 12.65661 0.115255 0.104100 0.020375 12.23025 3.04627 12.65661 0.115255 -0.104100 0.020375 4.19620 7.80111 4.47120 0.084057 -0.066290 0.035684 12.25570 1.74989 4.47120 0.084057 0.066290 0.035684 6.43531 5.30060 14.01441 -0.057348 -0.007972 0.135608 14.49481 4.25040 14.01441 -0.057348 0.007972 0.135608 6.56665 8.91347 3.13684 0.041918 -0.055443 -0.209881 14.62615 0.63753 3.13684 0.041918 0.055443 -0.209881 6.83244 4.39331 12.79204 -0.031140 -0.017511 -0.034963 14.89194 5.15769 12.79204 -0.031140 0.017511 -0.034963 6.85541 0.36991 4.31560 0.011593 0.015593 0.023672 14.91491 9.18109 4.31560 0.011593 -0.015593 0.023672 5.51437 6.40400 9.84593 0.047684 0.044108 0.028529 13.57387 3.14700 9.84593 0.047684 -0.044108 0.028529 5.53380 7.86054 7.37988 0.232258 0.061744 -0.047875 13.59330 1.69046 7.37988 0.232258 -0.061744 -0.047875 6.95934 5.72879 9.79485 -0.053694 0.060839 0.036075 15.01884 3.82221 9.79485 -0.053694 -0.060839 0.036075 6.96620 8.63748 7.38847 -0.115843 -0.118875 0.068770 15.02570 0.91352 7.38847 -0.115843 0.118875 0.068770 9.36766 6.25338 12.07211 0.033981 -0.006947 0.056112 1.30816 3.29762 12.07211 0.033981 0.006947 0.056112 9.35227 8.09074 5.17560 0.090497 0.126777 -0.022986 1.29277 1.46026 5.17560 0.090497 -0.126777 -0.022986 9.38777 6.51337 5.41726 0.194241 -0.193958 0.096147 1.32827 3.03763 5.41726 0.194241 0.193958 0.096147 9.42643 7.83276 11.89817 0.011914 0.005065 0.022053 1.36693 1.71824 11.89817 0.011914 -0.005065 0.022053 7.18174 5.13522 6.80163 0.076537 -0.079491 0.129406 15.24124 4.41578 6.80163 0.076537 0.079491 0.129406 7.16585 9.14194 10.42633 0.047050 -0.005276 -0.002385 15.22535 0.40906 10.42633 0.047050 0.005276 -0.002385 6.63251 4.39997 5.50546 0.085196 0.002026 0.044379 14.69201 5.15103 5.50546 0.085196 -0.002026 0.044379 6.62568 0.39403 11.66325 -0.010970 0.205840 0.076873 14.68518 9.15697 11.66325 -0.010970 -0.205840 0.076873 ----------------------------------------------------------------------------------- total drift: 0.234977 -0.000000 -0.035071 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.8578147194 eV energy without entropy= -646.8578147194 energy(sigma->0) = -646.85781472 d Force = 0.3806452E-01[ 0.120E-01, 0.642E-01] d Energy = 0.3748207E-01 0.582E-03 d Force =-0.5642905E+02[-0.560E+02,-0.569E+02] d Ewald =-0.5642919E+02 0.139E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1783317E-01 (-0.3447558E+00) number of electron 479.9999906 magnetization augmentation part 17.5426910 magnetization free energy = -0.639642481753E+03 energy without entropy= -0.639642481753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7730471E-02 (-0.8971685E-02) number of electron 479.9999906 magnetization augmentation part 17.5437391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7843 0.7843 free energy = -0.639650212224E+03 energy without entropy= -0.639650212224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3911910E-03 (-0.1883421E-03) number of electron 479.9999906 magnetization augmentation part 17.5446401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2582 1.2582 1.2582 free energy = -0.639649821033E+03 energy without entropy= -0.639649821033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1501736E-03 (-0.9501932E-04) number of electron 479.9999906 magnetization augmentation part 17.5440491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 2.0685 1.1071 0.8224 free energy = -0.639649670860E+03 energy without entropy= -0.639649670860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1052785E-03 (-0.3205978E-04) number of electron 479.9999906 magnetization augmentation part 17.5445223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3237 2.3567 1.0709 1.0709 0.7962 free energy = -0.639649776138E+03 energy without entropy= -0.639649776138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.6426868E-04 (-0.3514830E-05) number of electron 479.9999906 magnetization augmentation part 17.5445223 magnetization free energy = -0.639649840407E+03 energy without entropy= -0.639649840407E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2602 2 -40.2602 3 -39.3640 4 -39.3640 5 -38.4545 6 -38.4545 7 -42.1480 8 -42.1480 9 -43.2551 10 -43.2551 11 -42.2351 12 -42.2351 13 -97.1340 14 -97.1340 15 -97.5638 16 -97.5638 17 -95.9801 18 -95.9801 19 -97.5406 20 -97.5406 21 -96.1377 22 -96.1377 23 -97.5736 24 -97.5736 25 -96.2257 26 -96.2257 27 -97.1794 28 -97.1794 29 -97.2258 30 -97.2258 31 -78.4685 32 -78.4685 33 -78.5452 34 -78.5452 35 -78.6133 36 -78.6133 37 -78.1095 38 -78.1095 39 -79.1654 40 -79.1654 41 -77.6986 42 -77.6986 43 -80.3369 44 -80.3369 45 -79.1898 46 -79.1898 47 -79.1627 48 -79.1627 49 -78.1057 50 -78.1057 51 -79.6961 52 -79.6961 53 -78.3809 54 -78.3809 55 -78.8867 56 -78.8867 57 -78.4052 58 -78.4052 59 -79.6348 60 -79.6348 61 -78.0174 62 -78.0174 63 -79.1411 64 -79.1411 65 -78.2230 66 -78.2230 67 -41.9496 68 -41.9496 69 -41.9733 70 -41.9733 71 -42.0757 72 -42.0757 73 -42.0475 74 -42.0475 75 -42.3444 76 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-6.6640 2.00000 154 -6.6221 2.00000 155 -6.4943 2.00000 156 -6.4886 2.00000 157 -6.2926 2.00000 158 -6.2588 2.00000 159 -6.2551 2.00000 160 -6.2365 2.00000 161 -6.1169 2.00000 162 -6.1095 2.00000 163 -6.0894 2.00000 164 -6.0492 2.00000 165 -5.8393 2.00000 166 -5.8163 2.00000 167 -5.7654 2.00000 168 -5.7412 2.00000 169 -5.6099 2.00000 170 -5.6082 2.00000 171 -5.5904 2.00000 172 -5.5409 2.00000 173 -5.5265 2.00000 174 -5.5079 2.00000 175 -5.5007 2.00000 176 -5.4773 2.00000 177 -5.4543 2.00000 178 -5.4504 2.00000 179 -5.3927 2.00000 180 -5.3770 2.00000 181 -5.3707 2.00000 182 -5.3436 2.00000 183 -5.3357 2.00000 184 -5.3274 2.00000 185 -5.2989 2.00000 186 -5.2854 2.00000 187 -5.2690 2.00000 188 -5.2684 2.00000 189 -5.2407 2.00000 190 -5.2195 2.00000 191 -5.2130 2.00000 192 -5.2020 2.00000 193 -5.1862 2.00000 194 -5.1807 2.00000 195 -5.1467 2.00000 196 -5.1440 2.00000 197 -5.1195 2.00000 198 -5.1047 2.00000 199 -5.0689 2.00000 200 -5.0416 2.00000 201 -5.0303 2.00000 202 -5.0280 2.00000 203 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-.703E+01 0.325E+01 -.323E-04 -.243E-03 0.243E-02 0.117E+02 -.671E+02 -.121E+03 -.129E+02 0.743E+02 0.123E+03 0.116E+01 -.704E+01 -.278E+01 -.159E-03 0.473E-03 -.145E-02 0.117E+02 0.671E+02 -.121E+03 -.129E+02 -.743E+02 0.123E+03 0.116E+01 0.704E+01 -.278E+01 -.159E-03 -.473E-03 -.145E-02 ----------------------------------------------------------------------------------------------- 0.752E+00 0.164E-10 -.245E+02 0.746E-13 -.185E-12 0.270E-12 -.432E+00 0.000E+00 0.243E+02 -.790E-01 0.159E-11 0.202E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.94625 2.30748 3.69550 0.025221 0.046758 0.047015 12.00575 7.24352 3.69550 0.025221 -0.046758 0.047015 1.34949 7.17599 6.44552 -0.016145 -0.038022 0.105454 9.40899 2.37501 6.44552 -0.016145 0.038022 0.105454 1.40748 7.19084 10.82396 0.020884 -0.017752 -0.101385 9.46698 2.36016 10.82396 0.020884 0.017752 -0.101385 4.12752 2.41368 8.69050 0.005177 0.023486 -0.053594 12.18702 7.13732 8.69050 0.005177 -0.023486 -0.053594 6.73511 7.16800 5.11141 0.004180 -0.004393 -0.055641 14.79461 2.38300 5.11141 0.004180 0.004393 -0.055641 6.77062 7.14393 12.16151 0.020895 0.005179 0.042552 14.83012 2.40707 12.16151 0.020895 -0.005179 0.042552 11.92644 2.36916 8.46629 -0.015531 -0.001044 -0.019617 3.86694 7.18184 8.46629 -0.015531 0.001044 -0.019617 2.70928 9.30831 4.51348 -0.083191 0.029189 0.109951 10.76878 0.24269 4.51348 -0.083191 -0.029189 0.109951 2.68599 4.93528 12.41369 0.014741 0.029750 -0.007150 10.74549 4.61572 12.41369 0.014741 -0.029750 -0.007150 2.68247 4.79227 4.68811 -0.092364 -0.044378 0.075778 10.74197 4.75873 4.68811 -0.092364 0.044378 0.075778 2.70208 0.07349 12.22400 0.012301 -0.004308 0.039834 10.76158 9.47751 12.22400 0.012301 0.004308 0.039834 6.79852 2.43482 4.56621 -0.023931 0.013584 -0.035966 14.85802 7.11618 4.56621 -0.023931 -0.013584 -0.035966 6.70148 2.42929 12.15607 -0.000724 -0.026119 0.058323 14.76098 7.12171 12.15607 -0.000724 0.026119 0.058323 0.27195 9.37857 8.56764 -0.016212 0.014235 -0.029507 8.33145 0.17243 8.56764 -0.016212 -0.014235 -0.029507 0.25029 4.92553 8.52749 -0.011302 0.048369 -0.053912 8.30979 4.62547 8.52749 -0.011302 -0.048369 -0.053912 2.09546 2.39685 8.48250 0.019786 -0.005045 0.008341 10.15496 7.15415 8.48250 0.019786 0.005045 0.008341 6.19102 2.36974 8.40524 -0.061626 -0.020007 0.005952 14.25052 7.18126 8.40524 -0.061626 0.020007 0.005952 4.13853 4.19045 7.61350 0.013986 0.075123 -0.030764 12.19803 5.36055 7.61350 0.013986 -0.075123 -0.030764 4.10071 0.59403 9.59201 0.026109 -0.030112 -0.129464 12.16021 8.95697 9.59201 0.026109 0.030112 -0.129464 4.22447 1.56271 6.66830 0.016038 -0.010013 -0.175847 12.28397 7.98829 6.66830 0.016038 0.010013 -0.175847 4.37405 3.38104 10.43535 -0.001141 0.038534 -0.029013 12.43355 6.16996 10.43535 -0.001141 -0.038534 -0.029013 7.13346 6.43062 2.96694 0.118816 0.036732 0.170551 15.19296 3.12038 2.96694 0.118816 -0.036732 0.170551 7.16229 7.91745 14.22630 0.041600 0.009933 -0.226818 15.22179 1.63355 14.22630 0.041600 -0.009933 -0.226818 4.79396 7.00779 4.50978 -0.102201 -0.034398 -0.104731 12.85346 2.54321 4.50978 -0.102201 0.034398 -0.104731 4.77719 7.29531 12.68252 -0.093136 -0.014336 -0.043776 12.83669 2.25569 12.68252 -0.093136 0.014336 -0.043776 6.82045 8.95842 4.06929 -0.045722 0.105786 -0.033129 14.87995 0.59258 4.06929 -0.045722 -0.105786 -0.033129 6.85624 5.32563 13.14306 0.002314 -0.005706 -0.047402 14.91574 4.22537 13.14306 0.002314 0.005706 -0.047402 6.32121 8.13149 6.82627 -0.006265 0.019817 -0.001369 14.38071 1.41951 6.82627 -0.006265 -0.019817 -0.001369 6.35849 6.29420 10.33760 0.037104 0.026505 0.008591 14.41799 3.25680 10.33760 0.037104 -0.026505 0.008591 8.81507 7.26823 5.17324 -0.124552 -0.019930 -0.061315 0.75557 2.28277 5.17324 -0.124552 0.019930 -0.061315 8.81351 7.05289 11.88307 -0.052212 -0.040819 0.008744 0.75401 2.49811 11.88307 -0.052212 0.040819 0.008744 6.78346 5.28973 5.90461 -0.001138 0.108910 -0.129585 14.84296 4.26127 5.90461 -0.001138 -0.108910 -0.129585 6.76373 9.02769 11.31663 0.003000 -0.148758 0.055259 14.82323 0.52331 11.31663 0.003000 0.148758 0.055259 9.57820 6.36189 8.58200 -0.042287 -0.028296 0.007247 1.51870 3.18911 8.58200 -0.042287 0.028296 0.007247 9.61572 7.94739 8.69850 -0.071466 0.028238 0.010513 1.55622 1.60361 8.69850 -0.071466 -0.028238 0.010513 6.73321 3.16397 8.62238 0.003815 0.032172 -0.066608 14.79271 6.38703 8.62238 0.003815 -0.032172 -0.066608 6.75903 1.59464 8.62805 0.022376 -0.048610 0.003103 14.81853 7.95636 8.62805 0.022376 0.048610 0.003103 11.78716 5.30495 6.72666 -0.041984 -0.003107 -0.048752 3.72766 4.24605 6.72666 -0.041984 0.003107 -0.048752 11.75567 9.05840 10.50528 0.011537 0.017671 -0.052108 3.69617 0.49260 10.50528 0.011537 -0.017671 -0.052108 4.07676 5.10061 7.98998 -0.001578 0.047002 0.051987 12.13626 4.45039 7.98998 -0.001578 -0.047002 0.051987 4.05901 9.25485 9.17514 -0.024122 0.027980 0.074791 12.11851 0.29615 9.17514 -0.024122 -0.027980 0.074791 11.81146 5.64828 11.01998 0.085501 0.072715 0.012235 3.75196 3.90272 11.01998 0.085501 -0.072715 0.012235 11.84191 8.74494 6.21735 -0.014286 0.042271 0.077132 3.78241 0.80606 6.21735 -0.014286 -0.042271 0.077132 5.11704 3.06520 11.02467 -0.112021 0.058129 -0.042093 13.17654 6.48580 11.02467 -0.112021 -0.058129 -0.042093 5.15452 1.57854 6.36244 0.057755 -0.008146 0.062585 13.21402 7.97246 6.36244 0.057755 0.008146 0.062585 0.04468 1.38929 14.29006 0.021656 -0.008779 -0.065217 8.10418 8.16171 14.29006 0.021656 0.008779 -0.065217 0.00825 3.39525 2.95384 0.077210 0.042477 0.094805 8.06775 6.15575 2.95384 0.077210 -0.042477 0.094805 6.62787 5.64932 2.69300 -0.097912 -0.096242 0.018889 14.68737 3.90168 2.69300 -0.097912 0.096242 0.018889 6.65991 8.72517 14.42664 -0.044724 0.067918 0.009524 14.71941 0.82583 14.42664 -0.044724 -0.067918 0.009524 12.24314 3.32305 4.58655 0.019320 -0.010041 0.061422 4.18364 6.22795 4.58655 0.019320 0.010041 0.061422 12.25196 1.46531 12.54548 0.012039 -0.004514 0.009392 4.19246 8.08569 12.54548 0.012039 0.004514 0.009392 4.17188 6.50571 12.65687 0.045941 0.022581 0.015393 12.23138 3.04529 12.65687 0.045941 -0.022581 0.015393 4.19705 7.79979 4.47187 0.045787 -0.025029 0.028079 12.25655 1.75121 4.47187 0.045787 0.025029 0.028079 6.43391 5.30018 14.01431 -0.023391 -0.002830 0.069815 14.49341 4.25082 14.01431 -0.023391 0.002830 0.069815 6.56990 8.91329 3.13579 0.071427 -0.070067 -0.114046 14.62940 0.63771 3.13579 0.071427 0.070067 -0.114046 6.83056 4.39290 12.79139 -0.027377 -0.013005 -0.037318 14.89006 5.15810 12.79139 -0.027377 0.013005 -0.037318 6.85422 0.37067 4.31155 0.022060 0.078154 0.064628 14.91372 9.18033 4.31155 0.022060 -0.078154 0.064628 5.51487 6.40523 9.84663 0.042082 0.042688 0.025392 13.57437 3.14577 9.84663 0.042082 -0.042688 0.025392 5.53493 7.85855 7.37805 0.180893 0.057547 0.017700 13.59443 1.69245 7.37805 0.180893 -0.057547 0.017700 6.95905 5.72958 9.79517 -0.037956 0.043496 0.020822 15.01855 3.82142 9.79517 -0.037956 -0.043496 0.020822 6.96823 8.63691 7.38991 -0.122319 -0.110307 0.092507 15.02773 0.91409 7.38991 -0.122319 0.110307 0.092507 9.36825 6.25297 12.07447 0.029059 0.002892 0.054240 1.30875 3.29803 12.07447 0.029059 -0.002892 0.054240 9.35219 8.09185 5.17384 0.041593 0.068262 -0.026672 1.29269 1.45915 5.17384 0.041593 -0.068262 -0.026672 9.38981 6.51200 5.41942 0.067490 -0.049089 0.039562 1.33031 3.03900 5.41942 0.067490 0.049089 0.039562 9.42625 7.83298 11.89886 0.002758 -0.009067 0.023940 1.36675 1.71802 11.89886 0.002758 0.009067 0.023940 7.18314 5.13579 6.80205 0.033533 -0.063986 0.025732 15.24264 4.41521 6.80205 0.033533 0.063986 0.025732 7.16705 9.14002 10.42786 0.030656 -0.014205 0.034008 15.22655 0.41098 10.42786 0.030656 0.014205 0.034008 6.63400 4.39989 5.50360 0.090297 0.028939 0.051080 14.69350 5.15111 5.50360 0.090297 -0.028939 0.051080 6.62513 0.39542 11.66480 0.011879 0.066297 0.029929 14.68463 9.15558 11.66480 0.011879 -0.066297 0.029929 ----------------------------------------------------------------------------------- total drift: 0.241308 0.000000 -0.044388 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.8891039150 eV energy without entropy= -646.8891039150 energy(sigma->0) = -646.88910392 d Force = 0.3113731E-01[ 0.242E-01, 0.381E-01] d Energy = 0.3128920E-01-0.152E-03 d Force =-0.2564224E+02[-0.256E+02,-0.257E+02] d Ewald =-0.2564217E+02-0.740E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031289 1 .order -0.031137 -0.038107 -0.024167 (g-gl).g = 0.120E+00 g.g = 0.148E+00 gl.gl = 0.106E+00 g(Force) = 0.148E+00 g(Stress)= 0.000E+00 ortho = 0.155E-01 gamma = 1.13535 trial = 0.23013 opt step = 0.62912 (harmonic = 0.62912) maximal distance =0.02473976 next E = -646.909902 (d E = -0.05209) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1108379E-01 (-0.1034620E+01) number of electron 479.9999916 magnetization augmentation part 17.5301943 magnetization free energy = -0.639638692346E+03 energy without entropy= -0.639638692346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2309636E-01 (-0.2678591E-01) number of electron 479.9999916 magnetization augmentation part 17.5321991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7793 0.7793 free energy = -0.639661788711E+03 energy without entropy= -0.639661788711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1280411E-02 (-0.5567169E-03) number of electron 479.9999916 magnetization augmentation part 17.5333502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2564 1.2564 1.2564 free energy = -0.639660508301E+03 energy without entropy= -0.639660508301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.7323092E-03 (-0.2840495E-03) number of electron 479.9999916 magnetization augmentation part 17.5318866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 2.0596 1.1060 0.8168 free energy = -0.639659775991E+03 energy without entropy= -0.639659775991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1063122E-03 (-0.9128239E-04) number of electron 479.9999916 magnetization augmentation part 17.5326107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3178 2.3435 1.0658 1.0658 0.7961 free energy = -0.639659882304E+03 energy without entropy= -0.639659882304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.4029785E-04 (-0.9663369E-05) number of electron 479.9999916 magnetization augmentation part 17.5326107 magnetization free energy = -0.639659922601E+03 energy without entropy= -0.639659922601E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2526 2 -40.2526 3 -39.3631 4 -39.3631 5 -38.4726 6 -38.4726 7 -42.1804 8 -42.1804 9 -43.2698 10 -43.2698 11 -42.2350 12 -42.2350 13 -97.1559 14 -97.1559 15 -97.5594 16 -97.5594 17 -95.9833 18 -95.9833 19 -97.5430 20 -97.5430 21 -96.1417 22 -96.1417 23 -97.5693 24 -97.5693 25 -96.2412 26 -96.2412 27 -97.2085 28 -97.2085 29 -97.2600 30 -97.2600 31 -78.4957 32 -78.4957 33 -78.5621 34 -78.5621 35 -78.6341 36 -78.6341 37 -78.1387 38 -78.1387 39 -79.1916 40 -79.1916 41 -77.7258 42 -77.7258 43 -80.3051 44 -80.3051 45 -79.1866 46 -79.1866 47 -79.1876 48 -79.1876 49 -78.1251 50 -78.1251 51 -79.7165 52 -79.7165 53 -78.3984 54 -78.3984 55 -78.9256 56 -78.9256 57 -78.4293 58 -78.4293 59 -79.6273 60 -79.6273 61 -78.0236 62 -78.0236 63 -79.1412 64 -79.1412 65 -78.2199 66 -78.2199 67 -41.9560 68 -41.9560 69 -41.9623 70 -41.9623 71 -42.0471 72 -42.0471 73 -42.0499 74 -42.0499 75 -42.3885 76 -42.3885 77 -41.1596 78 -41.1596 79 -42.0247 80 -42.0247 81 -41.8232 82 -41.8232 83 -40.9142 84 -40.9142 85 -42.7332 86 -42.7332 87 -40.9841 88 -40.9841 89 -42.8663 90 -42.8663 91 -42.8898 92 -42.8898 93 -43.9881 94 -43.9881 95 -44.2309 96 -44.2309 97 -43.0894 98 -43.0894 99 -42.5578 100 -42.5578 101 -41.4578 102 -41.4578 103 -41.4381 104 -41.4381 105 -42.5785 106 -42.5785 107 -42.4508 108 -42.4508 109 -43.7815 110 -43.7815 111 -41.4451 112 -41.4451 113 -42.8824 114 -42.8824 115 -42.0190 116 -42.0190 117 -42.1847 118 -42.1847 119 -41.9152 120 -41.9152 121 -42.1847 122 -42.1847 123 -41.2778 124 -41.2778 125 -43.0594 126 -43.0594 127 -43.0279 128 -43.0279 129 -41.3286 130 -41.3286 131 -42.3155 132 -42.3155 133 -41.8645 134 -41.8645 135 -42.6264 136 -42.6264 137 -41.4094 138 -41.4094 E-fermi : -3.3507 XC(G=0): -3.6943 alpha+bet : -2.6498 Fermi energy: -3.3506895568 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9792 2.00000 2 -32.9792 2.00000 3 -32.0720 2.00000 4 -32.0720 2.00000 5 -31.1901 2.00000 6 -31.1901 2.00000 7 -24.9779 2.00000 8 -24.9779 2.00000 9 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0.119E+02 -.665E+02 -.120E+03 -.130E+02 0.732E+02 0.123E+03 0.115E+01 -.686E+01 -.267E+01 -.229E-03 0.973E-03 -.159E-02 0.119E+02 0.665E+02 -.120E+03 -.130E+02 -.732E+02 0.123E+03 0.115E+01 0.686E+01 -.267E+01 -.229E-03 -.973E-03 -.159E-02 ----------------------------------------------------------------------------------------------- 0.250E+01 0.237E-10 -.287E+02 0.151E-12 0.426E-13 0.261E-11 -.213E+01 0.000E+00 0.284E+02 -.123E+00 0.157E-11 0.335E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.94590 2.30953 3.70857 0.022427 0.037561 0.039787 12.00540 7.24147 3.70857 0.022427 -0.037561 0.039787 1.34756 7.17421 6.44801 -0.021335 -0.035322 0.100081 9.40706 2.37679 6.44801 -0.021335 0.035322 0.100081 1.40933 7.18959 10.81450 0.023506 -0.017594 -0.080155 9.46883 2.36141 10.81450 0.023506 0.017594 -0.080155 4.12664 2.41536 8.68959 0.011623 0.018592 -0.047991 12.18614 7.13564 8.68959 0.011623 -0.018592 -0.047991 6.73556 7.17152 5.11415 -0.017305 -0.021275 -0.084023 14.79506 2.37948 5.11415 -0.017305 0.021275 -0.084023 6.77013 7.14242 12.16354 0.024625 0.008826 0.041241 14.82963 2.40858 12.16354 0.024625 -0.008826 0.041241 11.92271 2.36835 8.46701 -0.009865 0.009059 -0.025951 3.86321 7.18265 8.46701 -0.009865 -0.009059 -0.025951 2.70252 9.30449 4.52252 -0.075652 0.038397 0.100033 10.76202 0.24651 4.52252 -0.075652 -0.038397 0.100033 2.68759 4.93669 12.41276 0.000033 0.026329 -0.008789 10.74709 4.61431 12.41276 0.000033 -0.026329 -0.008789 2.67391 4.79400 4.69436 -0.092932 -0.049654 0.077629 10.73341 4.75700 4.69436 -0.092932 0.049654 0.077629 2.70181 0.07372 12.22795 0.013079 -0.001848 0.016145 10.76131 9.47728 12.22795 0.013079 0.001848 0.016145 6.80338 2.43972 4.56407 -0.027735 0.009245 -0.042420 14.86288 7.11128 4.56407 -0.027735 -0.009245 -0.042420 6.70120 2.42682 12.15735 0.001404 -0.035739 0.046501 14.76070 7.12418 12.15735 0.001404 0.035739 0.046501 0.27072 9.37739 8.56970 -0.010187 0.024164 -0.031067 8.33022 0.17361 8.56970 -0.010187 -0.024164 -0.031067 0.24906 4.93039 8.52572 -0.017054 0.032999 -0.054605 8.30856 4.62061 8.52572 -0.017054 -0.032999 -0.054605 2.09624 2.39697 8.48331 -0.135369 -0.031960 0.047363 10.15574 7.15403 8.48331 -0.135369 0.031960 0.047363 6.18751 2.36703 8.40367 0.073074 0.077089 0.055002 14.24701 7.18397 8.40367 0.073074 -0.077089 0.055002 4.13993 4.19177 7.61144 0.045102 0.162676 0.107852 12.19943 5.35923 7.61144 0.045102 -0.162676 0.107852 4.10245 0.59166 9.58825 0.027998 0.053089 -0.082120 12.16195 8.95934 9.58825 0.027998 -0.053089 -0.082120 4.22082 1.57002 6.65711 0.036206 0.003780 -0.150633 12.28032 7.98098 6.65711 0.036206 -0.003780 -0.150633 4.37380 3.38410 10.43657 0.012297 -0.021608 -0.179682 12.43330 6.16690 10.43657 0.012297 0.021608 -0.179682 7.13456 6.43245 2.96439 0.434970 -0.105165 0.181773 15.19406 3.11855 2.96439 0.434970 0.105165 0.181773 7.16251 7.92084 14.22478 0.256640 -0.100518 -0.244918 15.22201 1.63016 14.22478 0.256640 0.100518 -0.244918 4.79180 7.00555 4.50398 0.077410 0.027281 -0.081377 12.85130 2.54545 4.50398 0.077410 -0.027281 -0.081377 4.77560 7.29360 12.67784 0.073454 0.086803 -0.009213 12.83510 2.25740 12.67784 0.073454 -0.086803 -0.009213 6.81717 8.95995 4.07353 -0.112456 0.034318 -0.265566 14.87667 0.59105 4.07353 -0.112456 -0.034318 -0.265566 6.85472 5.32557 13.14043 -0.064969 -0.031401 0.096083 14.91422 4.22543 13.14043 -0.064969 0.031401 0.096083 6.32090 8.13492 6.83031 0.085106 0.006458 -0.151550 14.38040 1.41608 6.83031 0.085106 -0.006458 -0.151550 6.36021 6.29683 10.33672 0.017563 0.046126 0.029728 14.41971 3.25417 10.33672 0.017563 -0.046126 0.029728 8.81191 7.26791 5.16689 0.194359 -0.144660 0.045998 0.75241 2.28309 5.16689 0.194359 0.144660 0.045998 8.81346 7.05204 11.88688 -0.026324 -0.035769 0.009522 0.75396 2.49896 11.88688 -0.026324 0.035769 0.009522 6.78750 5.29190 5.89930 0.059314 0.032701 0.026819 14.84700 4.25910 5.89930 0.059314 -0.032701 0.026819 6.76699 9.02261 11.32128 -0.003653 0.142921 0.055350 14.82649 0.52839 11.32128 -0.003653 -0.142921 0.055350 9.57666 6.36081 8.58259 0.016817 0.038003 -0.003554 1.51716 3.19019 8.58259 0.016817 -0.038003 -0.003554 9.61253 7.94880 8.69876 0.011417 -0.073343 -0.020391 1.55303 1.60220 8.69876 0.011417 0.073343 -0.020391 6.73301 3.16464 8.61906 -0.093456 -0.092355 -0.108737 14.79251 6.38636 8.61906 -0.093456 0.092355 -0.108737 6.76023 1.59388 8.62725 -0.020808 -0.021133 -0.008962 14.81973 7.95712 8.62725 -0.020808 0.021133 -0.008962 11.78608 5.30214 6.72837 -0.087328 0.007075 -0.155840 3.72658 4.24886 6.72837 -0.087328 -0.007075 -0.155840 11.75568 9.05477 10.50119 0.013405 0.038652 -0.050915 3.69618 0.49623 10.50119 0.013405 -0.038652 -0.050915 4.07548 5.10400 7.98816 0.010681 -0.032774 0.035005 12.13498 4.44700 7.98816 0.010681 0.032774 0.035005 4.05817 9.25281 9.17357 -0.029096 -0.019073 0.059780 12.11767 0.29819 9.17357 -0.029096 0.019073 0.059780 11.81039 5.64771 11.01814 0.045704 0.026852 0.088798 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-0.133225 -0.096475 0.133048 15.03126 0.91507 7.39240 -0.133225 0.096475 0.133048 9.36927 6.25227 12.07857 0.020802 0.019927 0.049557 1.30977 3.29873 12.07857 0.020802 -0.019927 0.049557 9.35206 8.09377 5.17079 -0.041456 -0.030123 -0.034334 1.29256 1.45723 5.17079 -0.041456 0.030123 -0.034334 9.39335 6.50963 5.42317 -0.143309 0.188119 -0.059972 1.33385 3.04137 5.42317 -0.143309 -0.188119 -0.059972 9.42593 7.83334 11.90006 -0.012524 -0.033327 0.026246 1.36643 1.71766 11.90006 -0.012524 0.033327 0.026246 7.18558 5.13677 6.80279 -0.037690 -0.037853 -0.149469 15.24508 4.41423 6.80279 -0.037690 0.037853 -0.149469 7.16913 9.13670 10.43052 0.003060 -0.029769 0.094466 15.22863 0.41430 10.43052 0.003060 0.029769 0.094466 6.63658 4.39975 5.50038 0.099294 0.075854 0.062019 14.69608 5.15125 5.50038 0.099294 -0.075854 0.062019 6.62416 0.39783 11.66747 0.051080 -0.166258 -0.047325 14.68366 9.15317 11.66747 0.051080 0.166258 -0.047325 ----------------------------------------------------------------------------------- total drift: 0.243811 0.000000 0.066616 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.9097264665 eV energy without entropy= -646.9097264665 energy(sigma->0) = -646.90972647 d Force = 0.2068331E-01[-0.533E-03, 0.419E-01] d Energy = 0.2062255E-01 0.608E-04 d Force =-0.4423910E+02[-0.441E+02,-0.444E+02] d Ewald =-0.4423866E+02-0.439E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.9476988E-02 (-0.4259099E+00) number of electron 479.9999896 magnetization augmentation part 17.5304872 magnetization free energy = -0.639669359291E+03 energy without entropy= -0.639669359291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9633884E-02 (-0.1070373E-01) number of electron 479.9999896 magnetization augmentation part 17.5310943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7705 0.7705 free energy = -0.639678993175E+03 energy without entropy= -0.639678993175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4498512E-03 (-0.1816793E-03) number of electron 479.9999896 magnetization augmentation part 17.5315048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 1.1200 1.6414 free energy = -0.639678543324E+03 energy without entropy= -0.639678543324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2164041E-03 (-0.1593135E-03) number of electron 479.9999896 magnetization augmentation part 17.5313268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3140 2.0500 1.1198 0.7723 free energy = -0.639678326920E+03 energy without entropy= -0.639678326920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7800455E-04 (-0.3724805E-04) number of electron 479.9999896 magnetization augmentation part 17.5313268 magnetization free energy = -0.639678404924E+03 energy without entropy= -0.639678404924E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2468 2 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0.120E+02 -.664E+02 -.120E+03 -.131E+02 0.731E+02 0.122E+03 0.116E+01 -.684E+01 -.265E+01 -.415E-04 -.139E-02 -.200E-02 0.120E+02 0.664E+02 -.120E+03 -.131E+02 -.731E+02 0.122E+03 0.116E+01 0.684E+01 -.265E+01 -.415E-04 0.139E-02 -.200E-02 ----------------------------------------------------------------------------------------------- 0.330E+01 0.167E-10 -.317E+02 0.425E-12 -.142E-13 0.166E-11 -.309E+01 0.000E+00 0.314E+02 -.394E-01 0.131E-11 0.384E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.94591 2.31107 3.71649 0.013529 0.032075 0.043370 12.00541 7.23993 3.71649 0.013529 -0.032075 0.043370 1.34624 7.17285 6.45041 -0.021475 -0.032687 0.090272 9.40574 2.37815 6.45041 -0.021475 0.032687 0.090272 1.41062 7.18870 10.80828 0.025002 -0.019034 -0.065849 9.47012 2.36230 10.80828 0.025002 0.019034 -0.065849 4.12624 2.41651 8.68861 0.011461 0.015657 -0.053917 12.18574 7.13449 8.68861 0.011461 -0.015657 -0.053917 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----------------------------------------------------------------------------------- total drift: 0.170274 0.000000 0.137418 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.9349680786 eV energy without entropy= -646.9349680786 energy(sigma->0) = -646.93496808 d Force = 0.2521694E-01[ 0.219E-01, 0.285E-01] d Energy = 0.2524161E-01-0.247E-04 d Force =-0.3252554E+02[-0.325E+02,-0.326E+02] d Ewald =-0.3252555E+02 0.448E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025242 1 .order -0.025217 -0.028504 -0.021930 (g-gl).g = 0.172E+00 g.g = 0.145E+00 gl.gl = 0.148E+00 g(Force) = 0.145E+00 g(Stress)= 0.000E+00 ortho =-0.134E-02 gamma = 1.15926 trial = 0.19843 opt step = 0.79371 (harmonic = 0.86036) maximal distance =0.03939608 next E = -646.971521 (d E = -0.06179) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.6526327E-01 (-0.3824306E+01) number of electron 479.9999805 magnetization augmentation part 17.5244870 magnetization free energy = -0.639613063648E+03 energy without entropy= -0.639613063648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.8663643E-01 (-0.9650136E-01) number of electron 479.9999805 magnetization augmentation part 17.5276053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7701 0.7701 free energy = -0.639699700074E+03 energy without entropy= -0.639699700074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4225960E-02 (-0.1649631E-02) number of electron 479.9999804 magnetization augmentation part 17.5266315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 1.1404 1.5856 free energy = -0.639695474115E+03 energy without entropy= -0.639695474115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2621673E-02 (-0.1382883E-02) number of electron 479.9999805 magnetization augmentation part 17.5233980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 2.0470 1.1168 0.7820 free energy = -0.639692852442E+03 energy without entropy= -0.639692852442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3955474E-03 (-0.3184099E-03) number of electron 479.9999805 magnetization augmentation part 17.5244583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3098 2.3317 1.0666 1.0666 0.7744 free energy = -0.639693247989E+03 energy without entropy= -0.639693247989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.4710502E-04 (-0.3158865E-04) number of electron 479.9999805 magnetization augmentation part 17.5244583 magnetization free energy = -0.639693295094E+03 energy without entropy= -0.639693295094E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 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0.125E+02 -.664E+02 -.119E+03 -.136E+02 0.729E+02 0.122E+03 0.119E+01 -.679E+01 -.257E+01 -.305E-03 0.912E-03 -.174E-02 0.125E+02 0.664E+02 -.119E+03 -.136E+02 -.729E+02 0.122E+03 0.119E+01 0.679E+01 -.257E+01 -.305E-03 -.912E-03 -.174E-02 ----------------------------------------------------------------------------------------------- 0.595E+01 0.500E-10 -.408E+02 -.115E-12 -.142E-13 0.202E-11 -.593E+01 0.000E+00 0.403E+02 0.153E-01 -.304E-11 0.594E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.94594 2.31570 3.74024 -0.000605 0.011917 0.027391 12.00544 7.23530 3.74024 -0.000605 -0.011917 0.027391 1.34229 7.16876 6.45760 -0.029205 -0.019122 0.079285 9.40179 2.38224 6.45760 -0.029205 0.019122 0.079285 1.41450 7.18604 10.78961 0.013605 -0.004514 -0.017993 9.47400 2.36496 10.78961 0.013605 0.004514 -0.017993 4.12506 2.41995 8.68566 0.003536 0.015721 -0.064794 12.18456 7.13105 8.68566 0.003536 -0.015721 -0.064794 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----------------------------------------------------------------------------------- total drift: 0.031538 0.000000 0.088138 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.9693523145 eV energy without entropy= -646.9693523145 energy(sigma->0) = -646.96935231 d Force = 0.3536187E-01[ 0.493E-02, 0.658E-01] d Energy = 0.3438424E-01 0.978E-03 d Force =-0.9679083E+02[-0.962E+02,-0.974E+02] d Ewald =-0.9679023E+02-0.607E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1583099E-01 (-0.4045509E+00) number of electron 479.9999791 magnetization augmentation part 17.5279758 magnetization free energy = -0.639709078982E+03 energy without entropy= -0.639709078982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9319520E-02 (-0.1047960E-01) number of electron 479.9999791 magnetization augmentation part 17.5279356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7810 0.7810 free energy = -0.639718398502E+03 energy without entropy= -0.639718398502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3669198E-03 (-0.2031712E-03) number of electron 479.9999791 magnetization augmentation part 17.5282169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 1.2219 1.4129 free energy = -0.639718031583E+03 energy without entropy= -0.639718031583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1198426E-03 (-0.1255645E-03) number of electron 479.9999791 magnetization augmentation part 17.5281974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3369 2.0948 1.0988 0.8169 free energy = -0.639717911740E+03 energy without entropy= -0.639717911740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1027649E-03 (-0.3179828E-04) number of electron 479.9999791 magnetization augmentation part 17.5284663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 2.4021 1.0893 1.0893 0.7576 free energy = -0.639718014505E+03 energy without entropy= -0.639718014505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.5740411E-04 (-0.3566636E-05) number of electron 479.9999791 magnetization augmentation part 17.5284663 magnetization free energy = -0.639718071909E+03 energy without entropy= -0.639718071909E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.2169 2 -40.2169 3 -39.3531 4 -39.3531 5 -38.5269 6 -38.5269 7 -42.2882 8 -42.2882 9 -43.3183 10 -43.3183 11 -42.2334 12 -42.2334 13 -97.2259 14 -97.2259 15 -97.5424 16 -97.5424 17 -96.0246 18 -96.0246 19 -97.5500 20 -97.5500 21 -96.1587 22 -96.1587 23 -97.5664 24 -97.5664 25 -96.2592 26 -96.2592 27 -97.2810 28 -97.2810 29 -97.3265 30 -97.3265 31 -78.5881 32 -78.5881 33 -78.6302 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0.345E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.94594 2.31723 3.74788 0.001109 0.010585 0.018062 12.00544 7.23377 3.74788 0.001109 -0.010585 0.018062 1.34087 7.16735 6.46033 -0.032930 -0.015355 0.072148 9.40037 2.38365 6.46033 -0.032930 0.015355 0.072148 1.41581 7.18517 10.78363 0.004304 -0.005591 -0.012673 9.47531 2.36583 10.78363 0.004304 0.005591 -0.012673 4.12471 2.42112 8.68435 -0.002692 0.016132 -0.073742 12.18421 7.12988 8.68435 -0.002692 -0.016132 -0.073742 6.73596 7.18038 5.11707 0.003533 -0.031995 -0.172217 14.79546 2.37062 5.11707 0.003533 0.031995 -0.172217 6.77005 7.13866 12.17143 0.025224 0.026377 0.025297 14.82955 2.41234 12.17143 0.025224 -0.026377 0.025297 11.91171 2.36651 8.46762 0.029162 -0.000664 -0.034438 3.85221 7.18449 8.46762 0.029162 0.000664 -0.034438 2.67931 9.29567 4.55357 -0.052845 0.040441 0.082414 10.73881 0.25533 4.55357 -0.052845 -0.040441 0.082414 2.69210 4.94207 12.40961 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4.39000 12.78488 -0.015355 0.017176 -0.015429 14.87640 5.16100 12.78488 -0.015355 -0.017176 -0.015429 6.84845 0.38499 4.29154 0.041316 0.060500 0.107243 14.90795 9.16601 4.29154 0.041316 -0.060500 0.107243 5.51965 6.41560 9.85218 -0.010287 0.040511 0.007899 13.57915 3.13540 9.85218 -0.010287 -0.040511 0.007899 5.54678 7.84774 7.37324 0.017935 0.041377 0.179654 13.60628 1.70326 7.37324 0.017935 -0.041377 0.179654 6.95688 5.73524 9.79663 0.035072 -0.030760 -0.035297 15.01638 3.81576 9.79663 0.035072 0.030760 -0.035297 6.97514 8.62841 7.40691 -0.059028 -0.031941 0.156824 15.03464 0.92259 7.40691 -0.059028 0.031941 0.156824 9.37314 6.25144 12.09282 -0.000140 0.031754 0.038302 1.31364 3.29956 12.09282 -0.000140 -0.031754 0.038302 9.34870 8.09642 5.16023 -0.117948 -0.171638 -0.036287 1.28920 1.45458 5.16023 -0.117948 0.171638 -0.036287 9.39564 6.51283 5.43052 -0.109013 0.112142 -0.059904 1.33614 3.03817 5.43052 -0.109013 -0.112142 -0.059904 9.42405 7.83224 11.90491 -0.050891 -0.079874 0.032868 1.36455 1.71876 11.90491 -0.050891 0.079874 0.032868 7.19021 5.13786 6.79603 -0.052187 0.008473 -0.218940 15.24971 4.41314 6.79603 -0.052187 -0.008473 -0.218940 7.17504 9.12560 10.44355 -0.013660 -0.026073 0.127126 15.23454 0.42540 10.44355 -0.013660 0.026073 0.127126 6.64921 4.40362 5.49430 0.091433 0.098917 0.017440 14.70871 5.14738 5.49430 0.091433 -0.098917 0.017440 6.62430 0.39522 11.67248 0.066384 -0.182954 -0.031811 14.68380 9.15578 11.67248 0.066384 0.182954 -0.031811 ----------------------------------------------------------------------------------- total drift: 0.026431 0.000000 -0.010444 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.0004838833 eV energy without entropy= -647.0004838833 energy(sigma->0) = -647.00048388 d Force = 0.3084044E-01[ 0.270E-01, 0.346E-01] d Energy = 0.3113157E-01-0.291E-03 d Force =-0.3666775E+02[-0.366E+02,-0.367E+02] d Ewald =-0.3666768E+02-0.734E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031132 1 .order -0.030840 -0.034636 -0.027045 (g-gl).g = 0.219E+00 g.g = 0.266E+00 gl.gl = 0.145E+00 g(Force) = 0.266E+00 g(Stress)= 0.000E+00 ortho = 0.829E-02 gamma = 1.50518 trial = 0.12444 opt step = 0.49778 (harmonic = 0.56784) maximal distance =0.03864920 next E = -647.048374 (d E = -0.07902) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4941671E-01 (-0.3631679E+01) number of electron 479.9999835 magnetization augmentation part 17.5383572 magnetization free energy = -0.639668597791E+03 energy without entropy= -0.639668597791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.8304753E-01 (-0.9333350E-01) number of electron 479.9999835 magnetization augmentation part 17.5391636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7699 0.7699 free energy = -0.639751645320E+03 energy without entropy= -0.639751645320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3806269E-02 (-0.1798466E-02) number of electron 479.9999835 magnetization augmentation part 17.5376510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3124 1.2269 1.3979 free energy = -0.639747839051E+03 energy without entropy= -0.639747839051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2240581E-02 (-0.1152958E-02) number of electron 479.9999835 magnetization augmentation part 17.5355813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 2.0558 1.1052 0.7970 free energy = -0.639745598471E+03 energy without entropy= -0.639745598471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3343375E-03 (-0.2715372E-03) number of electron 479.9999835 magnetization augmentation part 17.5362826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 2.3776 1.0846 1.0846 0.7556 free energy = -0.639745932808E+03 energy without entropy= -0.639745932808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.5528132E-04 (-0.3206965E-04) number of electron 479.9999835 magnetization augmentation part 17.5362826 magnetization free energy = -0.639745988090E+03 energy without entropy= -0.639745988090E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1910 2 -40.1910 3 -39.3416 4 -39.3416 5 -38.5521 6 -38.5521 7 -42.3415 8 -42.3415 9 -43.3489 10 -43.3489 11 -42.2343 12 -42.2343 13 -97.2702 14 -97.2702 15 -97.5270 16 -97.5270 17 -96.0538 18 -96.0538 19 -97.5511 20 -97.5511 21 -96.1634 22 -96.1634 23 -97.5581 24 -97.5581 25 -96.2537 26 -96.2537 27 -97.3073 28 -97.3073 29 -97.3436 30 -97.3436 31 -78.6342 32 -78.6342 33 -78.6684 34 -78.6684 35 -78.7164 36 -78.7164 37 -78.2833 38 -78.2833 39 -79.2919 40 -79.2919 41 -77.8372 42 -77.8372 43 -80.2197 44 -80.2197 45 -79.2051 46 -79.2051 47 -79.2531 48 -79.2531 49 -78.1483 50 -78.1483 51 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132 -42.4501 133 -41.9588 134 -41.9588 135 -42.6760 136 -42.6760 137 -41.5197 138 -41.5197 E-fermi : -3.3559 XC(G=0): -3.6947 alpha+bet : -2.6498 Fermi energy: -3.3559249840 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9180 2.00000 2 -32.9180 2.00000 3 -32.0546 2.00000 4 -32.0546 2.00000 5 -31.2683 2.00000 6 -31.2683 2.00000 7 -24.9154 2.00000 8 -24.9154 2.00000 9 -24.3916 2.00000 10 -24.3913 2.00000 11 -24.2046 2.00000 12 -24.2044 2.00000 13 -23.9485 2.00000 14 -23.9481 2.00000 15 -23.8643 2.00000 16 -23.8643 2.00000 17 -23.8500 2.00000 18 -23.8498 2.00000 19 -23.7526 2.00000 20 -23.7521 2.00000 21 -23.5851 2.00000 22 -23.5850 2.00000 23 -23.4009 2.00000 24 -23.3993 2.00000 25 -23.3025 2.00000 26 -23.2997 2.00000 27 -23.2291 2.00000 28 -23.2286 2.00000 29 -23.1893 2.00000 30 -23.1887 2.00000 31 -23.0762 2.00000 32 -23.0762 2.00000 33 -22.8951 2.00000 34 -22.8943 2.00000 35 -22.8393 2.00000 36 -22.8387 2.00000 37 -22.6733 2.00000 38 -22.6719 2.00000 39 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0.00000 291 3.6411 0.00000 292 3.6983 0.00000 293 3.7314 0.00000 294 3.7593 0.00000 295 3.7675 0.00000 296 3.8010 0.00000 297 3.8600 0.00000 298 3.8876 0.00000 299 3.9269 0.00000 300 3.9373 0.00000 301 3.9518 0.00000 302 3.9996 0.00000 303 4.0090 0.00000 304 4.0559 0.00000 305 4.0710 0.00000 306 4.1104 0.00000 307 4.1324 0.00000 308 4.1382 0.00000 309 4.1577 0.00000 310 4.1660 0.00000 311 4.1786 0.00000 312 4.1787 0.00000 313 4.2254 0.00000 314 4.2519 0.00000 315 4.2757 0.00000 316 4.3054 0.00000 317 4.3071 0.00000 318 4.3894 0.00000 319 4.4067 0.00000 320 4.4386 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.9180 2.00000 2 -32.9180 2.00000 3 -32.0546 2.00000 4 -32.0546 2.00000 5 -31.2683 2.00000 6 -31.2683 2.00000 7 -24.9154 2.00000 8 -24.9154 2.00000 9 -24.3914 2.00000 10 -24.3913 2.00000 11 -24.2048 2.00000 12 -24.2045 2.00000 13 -23.9479 2.00000 14 -23.9476 2.00000 15 -23.8643 2.00000 16 -23.8643 2.00000 17 -23.8509 2.00000 18 -23.8509 2.00000 19 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0.39352 4.28583 0.037470 0.019999 0.073890 14.90645 9.15748 4.28583 0.037470 -0.019999 0.073890 5.52179 6.42091 9.85472 -0.019037 0.040287 0.015617 13.58129 3.13009 9.85472 -0.019037 -0.040287 0.015617 5.55232 7.84401 7.37544 0.094236 0.068311 0.071866 13.61182 1.70699 7.37544 0.094236 -0.068311 0.071866 6.95656 5.73711 9.79645 0.009408 -0.001121 0.001518 15.01606 3.81389 9.79645 0.009408 0.001121 0.001518 6.97623 8.62370 7.41792 -0.061748 -0.044707 0.066453 15.03573 0.92730 7.41792 -0.061748 0.044707 0.066453 9.37530 6.25154 12.10153 0.010828 0.007943 0.036722 1.31580 3.29946 12.10153 0.010828 -0.007943 0.036722 9.34431 8.09452 5.15359 0.035767 0.018998 -0.022153 1.28481 1.45648 5.15359 0.035767 -0.018998 -0.022153 9.39452 6.51724 5.43351 0.064029 -0.084202 0.016905 1.33502 3.03376 5.43351 0.064029 0.084202 0.016905 9.42207 7.83025 11.90814 -0.014544 -0.039258 0.034276 1.36257 1.72075 11.90814 -0.014544 0.039258 0.034276 7.19162 5.13872 6.78786 0.052532 -0.015134 0.020419 15.25112 4.41228 6.78786 0.052532 0.015134 0.020419 7.17802 9.11868 10.45337 0.029738 0.009557 0.021857 15.23752 0.43232 10.45337 0.029738 -0.009557 0.021857 6.65783 4.40748 5.49127 0.080353 0.059759 -0.021492 14.71733 5.14352 5.49127 0.080353 -0.059759 -0.021492 6.62551 0.38983 11.67443 0.031339 0.079005 0.059442 14.68501 9.16117 11.67443 0.031339 -0.079005 0.059442 ----------------------------------------------------------------------------------- total drift: -0.152016 -0.000000 -0.004843 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.0465022155 eV energy without entropy= -647.0465022155 energy(sigma->0) = -647.04650222 d Force = 0.4614751E-01[ 0.112E-01, 0.811E-01] d Energy = 0.4601833E-01 0.129E-03 d Force =-0.1093612E+03[-0.109E+03,-0.110E+03] d Ewald =-0.1093586E+03-0.258E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3856076E-02 (-0.9293583E-01) number of electron 479.9999849 magnetization augmentation part 17.5370848 magnetization free energy = -0.639742076732E+03 energy without entropy= -0.639742076732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2215687E-02 (-0.2455820E-02) number of electron 479.9999849 magnetization augmentation part 17.5371693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7927 0.7927 free energy = -0.639744292419E+03 energy without entropy= -0.639744292419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5216626E-04 (-0.4836594E-04) number of electron 479.9999849 magnetization augmentation part 17.5371693 magnetization free energy = -0.639744240253E+03 energy without entropy= -0.639744240253E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1875 2 -40.1875 3 -39.3425 4 -39.3425 5 -38.5577 6 -38.5577 7 -42.3505 8 -42.3505 9 -43.3533 10 -43.3533 11 -42.2369 12 -42.2369 13 -97.2787 14 -97.2787 15 -97.5258 16 -97.5258 17 -96.0596 18 -96.0596 19 -97.5532 20 -97.5532 21 -96.1654 22 -96.1654 23 -97.5589 24 -97.5589 25 -96.2550 26 -96.2550 27 -97.3139 28 -97.3139 29 -97.3490 30 -97.3490 31 -78.6438 32 -78.6438 33 -78.6771 34 -78.6771 35 -78.7228 36 -78.7228 37 -78.2913 38 -78.2913 39 -79.2962 40 -79.2962 41 -77.8429 42 -77.8429 43 -80.2172 44 -80.2172 45 -79.2086 46 -79.2086 47 -79.2528 48 -79.2528 49 -78.1490 50 -78.1490 51 -79.7375 52 -79.7375 53 -78.4645 54 -78.4645 55 -79.0929 56 -79.0929 57 -78.5455 58 -78.5455 59 -79.6420 60 -79.6420 61 -78.0953 62 -78.0953 63 -79.2191 64 -79.2191 65 -78.2791 66 -78.2791 67 -42.1370 68 -42.1370 69 -42.1447 70 -42.1447 71 -42.2081 72 -42.2081 73 -42.1577 74 -42.1577 75 -42.3906 76 -42.3906 77 -41.3165 78 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-0.021140 -0.102196 6.73610 7.18578 5.11641 0.033406 -0.036537 -0.214494 14.79560 2.36522 5.11641 0.033406 0.036537 -0.214494 6.77043 7.13649 12.17710 0.025399 0.044525 0.014661 14.82993 2.41451 12.17710 0.025399 -0.044525 0.014661 11.90470 2.36535 8.46745 0.064379 -0.013843 -0.038196 3.84520 7.18565 8.46745 0.064379 0.013843 -0.038196 2.66285 9.29058 4.57565 -0.025645 0.026251 0.069242 10.72235 0.26042 4.57565 -0.025645 -0.026251 0.069242 2.69496 4.94592 12.40731 0.003230 0.006856 -0.018348 10.75446 4.60508 12.40731 0.003230 -0.006856 -0.018348 2.62456 4.79760 4.73249 0.005881 0.014512 0.088113 10.68406 4.75340 4.73249 0.005881 -0.014512 0.088113 2.70199 0.07485 12.24677 0.022658 -0.001928 -0.093605 10.76149 9.47615 12.24677 0.022658 0.001928 -0.093605 6.82373 2.46347 4.54929 -0.010571 -0.014332 -0.044718 14.88323 7.08753 4.54929 -0.010571 0.014332 -0.044718 6.70012 2.41161 12.16772 -0.003348 0.021867 -0.002329 14.75962 7.13939 12.16772 -0.003348 -0.021867 -0.002329 0.26388 9.37469 8.57639 -0.004099 0.058907 -0.021375 8.32338 0.17631 8.57639 -0.004099 -0.058907 -0.021375 0.24143 4.95579 8.51189 -0.008363 -0.053542 0.003233 8.30093 4.59521 8.51189 -0.008363 0.053542 0.003233 2.08488 2.39507 8.49242 0.071694 0.060011 -0.018193 10.14438 7.15593 8.49242 0.071694 -0.060011 -0.018193 6.18074 2.35869 8.40186 -0.094109 -0.116651 -0.052607 14.24024 7.19231 8.40186 -0.094109 0.116651 -0.052607 4.14811 4.21145 7.60597 -0.063699 -0.025058 -0.131723 12.20761 5.33955 7.60597 -0.063699 0.025058 -0.131723 4.11257 0.58858 9.56528 -0.050283 -0.047033 -0.036990 12.17207 8.96242 9.56528 -0.050283 0.047033 -0.036990 4.20828 1.60430 6.59070 0.152027 -0.256667 -0.024583 12.26778 7.94670 6.59070 0.152027 0.256667 -0.024583 4.37261 3.39556 10.42083 -0.047512 0.006487 -0.013333 12.43211 6.15544 10.42083 -0.047512 -0.006487 -0.013333 7.16398 6.42142 2.96743 0.114606 0.188366 0.261349 15.22348 3.12958 2.96743 0.114606 -0.188366 0.261349 7.17445 7.93651 14.19490 0.064921 -0.037606 -0.189129 15.23395 1.61449 14.19490 0.064921 0.037606 -0.189129 4.79226 6.99661 4.46989 -0.134909 -0.061997 0.096432 12.85176 2.55439 4.46989 -0.134909 0.061997 0.096432 4.77878 7.29327 12.65571 -0.116178 -0.083000 0.032790 12.83828 2.25773 12.65571 -0.116178 0.083000 0.032790 6.79098 8.97443 4.07282 -0.062040 0.144639 0.008880 14.85048 0.57657 4.07282 -0.062040 -0.144639 0.008880 6.84080 5.32008 13.13688 0.020766 -0.032918 -0.074526 14.90030 4.23092 13.13688 0.020766 0.032918 -0.074526 6.32799 8.15022 6.82945 -0.079363 -0.059123 0.028461 14.38749 1.40078 6.82945 -0.079363 0.059123 0.028461 6.36970 6.31506 10.33659 0.054407 0.015047 -0.015679 14.42920 3.23594 10.33659 0.054407 -0.015047 -0.015679 8.82158 7.25840 5.14289 -0.206373 0.179505 -0.024475 0.76208 2.29260 5.14289 -0.206373 -0.179505 -0.024475 8.81328 7.04508 11.90569 0.025220 -0.017103 -0.005958 0.75378 2.50592 11.90569 0.025220 0.017103 -0.005958 6.81375 5.30247 5.88288 -0.087334 0.008606 -0.074418 14.87325 4.24853 5.88288 -0.087334 -0.008606 -0.074418 6.78218 9.01780 11.34679 -0.001308 -0.160180 -0.064568 14.84168 0.53320 11.34679 -0.001308 0.160180 -0.064568 9.57192 6.36078 8.58486 -0.056803 -0.039808 0.011914 1.51242 3.19022 8.58486 -0.056803 0.039808 0.011914 9.59922 7.94733 8.69773 -0.072478 0.057219 0.019396 1.53972 1.60367 8.69773 -0.072478 -0.057219 0.019396 6.72251 3.15881 8.59197 0.044893 0.088931 -0.053734 14.78201 6.39219 8.59197 0.044893 -0.088931 -0.053734 6.76134 1.59052 8.62188 -0.021360 -0.034129 0.015737 14.82084 7.96048 8.62188 -0.021360 0.034129 0.015737 11.77441 5.28991 6.72556 0.004478 -0.005077 0.034417 3.71491 4.26109 6.72556 0.004478 0.005077 0.034417 11.75801 9.04174 10.47548 0.033534 0.026278 -0.009376 3.69851 0.50926 10.47548 0.033534 -0.026278 -0.009376 4.07043 5.11953 7.98489 0.005124 0.042528 0.072323 12.12993 4.43147 7.98489 0.005124 -0.042528 0.072323 4.05120 9.23860 9.17078 -0.001252 0.072728 0.037101 12.11070 0.31240 9.17078 -0.001252 -0.072728 0.037101 11.80952 5.64702 11.01949 0.087396 0.058471 -0.021777 3.75002 3.90398 11.01949 0.087396 -0.058471 -0.021777 11.86594 8.78152 6.24212 -0.067329 -0.139382 0.072096 3.80644 0.76948 6.24212 -0.067329 0.139382 0.072096 5.10587 3.06003 11.00743 -0.020332 0.041401 0.016127 13.16537 6.49097 11.00743 -0.020332 -0.041401 0.016127 5.16737 1.54270 6.38882 -0.039225 0.099035 0.075794 13.22687 8.00830 6.38882 -0.039225 -0.099035 0.075794 0.06009 1.36412 14.21504 -0.150917 -0.086975 -0.015951 8.11959 8.18688 14.21504 -0.150917 0.086975 -0.015951 0.02484 3.44355 3.05220 -0.050748 0.117267 0.018791 8.08434 6.10745 3.05220 -0.050748 -0.117267 0.018791 6.61857 5.65301 2.73908 0.008862 -0.156210 -0.014967 14.67807 3.89799 2.73908 0.008862 0.156210 -0.014967 6.65200 8.73289 14.39583 0.117570 0.049068 0.002666 14.71150 0.81811 14.39583 0.117570 -0.049068 0.002666 12.23394 3.32246 4.60759 0.085053 -0.060638 0.000143 4.17444 6.22854 4.60759 0.085053 0.060638 0.000143 12.25223 1.46483 12.54551 -0.012120 -0.008113 -0.009194 4.19273 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0.007267 6.97641 8.62295 7.41968 -0.063100 -0.046966 0.051311 15.03591 0.92805 7.41968 -0.063100 0.046966 0.051311 9.37565 6.25156 12.10292 0.012048 0.004127 0.035727 1.31615 3.29944 12.10292 0.012048 -0.004127 0.035727 9.34361 8.09422 5.15253 0.058908 0.049060 -0.019553 1.28411 1.45678 5.15253 0.058908 -0.049060 -0.019553 9.39435 6.51794 5.43399 0.090146 -0.114089 0.029505 1.33485 3.03306 5.43399 0.090146 0.114089 0.029505 9.42175 7.82993 11.90866 -0.009190 -0.032720 0.033734 1.36225 1.72107 11.90866 -0.009190 0.032720 0.033734 7.19184 5.13885 6.78656 0.067275 -0.018750 0.058256 15.25134 4.41215 6.78656 0.067275 0.018750 0.058256 7.17849 9.11758 10.45493 0.035658 0.015040 0.005411 15.23799 0.43342 10.45493 0.035658 -0.015040 0.005411 6.65920 4.40810 5.49079 0.077033 0.054246 -0.027388 14.71870 5.14290 5.49079 0.077033 -0.054246 -0.027388 6.62570 0.38896 11.67475 0.024645 0.120383 0.072979 14.68520 9.16204 11.67475 0.024645 -0.120383 0.072979 ----------------------------------------------------------------------------------- total drift: -0.116455 -0.000000 0.017958 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.0474986139 eV energy without entropy= -647.0474986139 energy(sigma->0) = -647.04749861 d Force = 0.8607183E-03[-0.582E-04, 0.178E-02] d Energy = 0.9963984E-03-0.136E-03 d Force =-0.1735221E+02[-0.173E+02,-0.174E+02] d Ewald =-0.1735220E+02-0.120E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.7362106E-02 (-0.3000694E+00) number of electron 479.9999877 magnetization augmentation part 17.5369900 magnetization free energy = -0.639751654525E+03 energy without entropy= -0.639751654525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6664477E-02 (-0.7369379E-02) number of electron 479.9999877 magnetization augmentation part 17.5375685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7914 0.7914 free energy = -0.639758319002E+03 energy without entropy= -0.639758319002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2352615E-03 (-0.1259392E-03) number of electron 479.9999877 magnetization augmentation part 17.5377414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4554 1.0738 1.8369 free energy = -0.639758083740E+03 energy without entropy= -0.639758083740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1901689E-04 (-0.1158349E-03) number of electron 479.9999877 magnetization augmentation part 17.5377243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3291 2.1735 1.0662 0.7476 free energy = -0.639758064724E+03 energy without entropy= -0.639758064724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6291399E-04 (-0.2490440E-04) number of electron 479.9999877 magnetization augmentation part 17.5377243 magnetization free energy = -0.639758127638E+03 energy without entropy= -0.639758127638E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1780 2 -40.1780 3 -39.3372 4 -39.3372 5 -38.5677 6 -38.5677 7 -42.3705 8 -42.3705 9 -43.3612 10 -43.3612 11 -42.2374 12 -42.2374 13 -97.2901 14 -97.2901 15 -97.5184 16 -97.5184 17 -96.0656 18 -96.0656 19 -97.5515 20 -97.5515 21 -96.1704 22 -96.1704 23 -97.5515 24 -97.5515 25 -96.2614 26 -96.2614 27 -97.3244 28 -97.3244 29 -97.3624 30 -97.3624 31 -78.6588 32 -78.6588 33 -78.6881 34 -78.6881 35 -78.7337 36 -78.7337 37 -78.3072 38 -78.3072 39 -79.3081 40 -79.3081 41 -77.8556 42 -77.8556 43 -80.2184 44 -80.2184 45 -79.2214 46 -79.2214 47 -79.2626 48 -79.2626 49 -78.1525 50 -78.1525 51 -79.7383 52 -79.7383 53 -78.4730 54 -78.4730 55 -79.1032 56 -79.1032 57 -78.5557 58 -78.5557 59 -79.6357 60 -79.6357 61 -78.1054 62 -78.1054 63 -79.2230 64 -79.2230 65 -78.2825 66 -78.2825 67 -42.1525 68 -42.1525 69 -42.1439 70 -42.1439 71 -42.2016 72 -42.2016 73 -42.1769 74 -42.1769 75 -42.4175 76 -42.4175 77 -41.3404 78 -41.3404 79 -42.1340 80 -42.1340 81 -41.9464 82 -41.9464 83 -40.9782 84 -40.9782 85 -42.7688 86 -42.7688 87 -41.1003 88 -41.1003 89 -42.9638 90 -42.9638 91 -42.9369 92 -42.9369 93 -43.9552 94 -43.9552 95 -44.1535 96 -44.1535 97 -43.0876 98 -43.0876 99 -42.5761 100 -42.5761 101 -41.4615 102 -41.4615 103 -41.4097 104 -41.4097 105 -42.6078 106 -42.6078 107 -42.5512 108 -42.5512 109 -43.8101 110 -43.8101 111 -41.5164 112 -41.5164 113 -42.8532 114 -42.8532 115 -42.1591 116 -42.1591 117 -42.3609 118 -42.3609 119 -42.0528 120 -42.0528 121 -42.3105 122 -42.3105 123 -41.3648 124 -41.3648 125 -43.0685 126 -43.0685 127 -43.1078 128 -43.1078 129 -41.4116 130 -41.4116 131 -42.4776 132 -42.4776 133 -41.9901 134 -41.9901 135 -42.6983 136 -42.6983 137 -41.5310 138 -41.5310 E-fermi : -3.3530 XC(G=0): -3.6922 alpha+bet : -2.6498 Fermi energy: -3.3530483419 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9050 2.00000 2 -32.9050 2.00000 3 -32.0507 2.00000 4 -32.0507 2.00000 5 -31.2836 2.00000 6 -31.2836 2.00000 7 -24.9142 2.00000 8 -24.9142 2.00000 9 -24.3822 2.00000 10 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0.134E+02 -.679E+02 -.119E+03 -.146E+02 0.751E+02 0.122E+03 0.129E+01 -.706E+01 -.262E+01 0.243E-03 -.128E-02 -.939E-03 0.134E+02 0.679E+02 -.119E+03 -.146E+02 -.751E+02 0.122E+03 0.129E+01 0.706E+01 -.262E+01 0.243E-03 0.128E-02 -.939E-03 ----------------------------------------------------------------------------------------------- 0.751E+01 0.869E-10 -.563E+02 -.338E-13 0.171E-12 -.223E-11 -.756E+01 0.000E+00 0.561E+02 -.482E-01 -.635E-11 0.329E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.94578 2.32374 3.78061 -0.021484 -0.004575 0.009461 12.00528 7.22726 3.78061 -0.021484 0.004575 0.009461 1.33436 7.16135 6.47260 -0.045757 0.003873 0.049981 9.39386 2.38965 6.47260 -0.045757 -0.003873 0.049981 1.42134 7.18148 10.75832 -0.010761 0.004767 0.034002 9.48084 2.36952 10.75832 -0.010761 -0.004767 0.034002 4.12304 2.42637 8.67768 -0.020426 0.019322 -0.097862 12.18254 7.12463 8.67768 -0.020426 -0.019322 -0.097862 6.73647 7.18665 5.11408 0.031246 -0.029966 -0.205545 14.79597 2.36435 5.11408 0.031246 0.029966 -0.205545 6.77077 7.13645 12.17855 0.018921 0.038626 0.009530 14.83027 2.41455 12.17855 0.018921 -0.038626 0.009530 11.90375 2.36494 8.46702 0.067311 -0.011002 -0.035418 3.84425 7.18606 8.46702 0.067311 0.011002 -0.035418 2.65881 9.28969 4.58141 -0.021868 0.021143 0.065285 10.71831 0.26131 4.58141 -0.021868 -0.021143 0.065285 2.69564 4.94688 12.40659 0.001807 0.002837 -0.018985 10.75514 4.60412 12.40659 0.001807 -0.002837 -0.018985 2.61998 4.79801 4.73708 0.007486 0.012127 0.087878 10.67948 4.75299 4.73708 0.007486 -0.012127 0.087878 2.70227 0.07495 12.24743 0.023849 -0.003249 -0.099789 10.76177 9.47605 12.24743 0.023849 0.003249 -0.099789 6.82544 2.46548 4.54737 -0.007307 -0.010202 -0.045248 14.88494 7.08552 4.54737 -0.007307 0.010202 -0.045248 6.70000 2.41038 12.16870 -0.006718 0.021191 -0.009093 14.75950 7.14062 12.16870 -0.006718 -0.021191 -0.009093 0.26320 9.37513 8.57672 -0.003105 0.063904 -0.019289 8.32270 0.17587 8.57672 -0.003105 -0.063904 -0.019289 0.24061 4.95754 8.51057 -0.013108 -0.056461 0.007336 8.30011 4.59346 8.51057 -0.013108 0.056461 0.007336 2.08420 2.39552 8.49320 0.051651 0.018240 -0.013467 10.14370 7.15548 8.49320 0.051651 -0.018240 -0.013467 6.17952 2.35660 8.40128 -0.073726 -0.034743 -0.057738 14.23902 7.19440 8.40128 -0.073726 0.034743 -0.057738 4.14803 4.21304 7.60376 -0.030655 0.002795 -0.012302 12.20753 5.33796 7.60376 -0.030655 -0.002795 -0.012302 4.11295 0.58816 9.56292 -0.049900 -0.022801 -0.027295 12.17245 8.96284 9.56292 -0.049900 0.022801 -0.027295 4.20885 1.60476 6.58424 0.115107 -0.193928 0.045309 12.26835 7.94624 6.58424 0.115107 0.193928 0.045309 4.37193 3.39657 10.41862 -0.011993 -0.009097 0.020596 12.43143 6.15443 10.41862 -0.011993 0.009097 0.020596 7.16697 6.42135 2.97044 0.065263 0.131439 0.253184 15.22647 3.12965 2.97044 0.065263 -0.131439 0.253184 7.17539 7.93821 14.18995 0.041994 -0.060643 -0.180749 15.23489 1.61279 14.18995 0.041994 0.060643 -0.180749 4.79134 6.99512 4.46774 -0.110084 -0.015219 0.088053 12.85084 2.55588 4.46774 -0.110084 0.015219 0.088053 4.77831 7.29248 12.65410 -0.109792 -0.031905 0.028325 12.83781 2.25852 12.65410 -0.109792 0.031905 0.028325 6.78780 8.97761 4.07284 -0.074861 0.083435 -0.064976 14.84730 0.57339 4.07284 -0.074861 -0.083435 -0.064976 6.83961 5.31900 13.13591 -0.012671 -0.015825 -0.003233 14.89911 4.23200 13.13591 -0.012671 0.015825 -0.003233 6.32799 8.15088 6.82896 -0.041936 -0.033215 0.055860 14.38749 1.40012 6.82896 -0.041936 0.033215 0.055860 6.37111 6.31707 10.33656 0.042594 0.019622 -0.031704 14.43061 3.23393 10.33656 0.042594 -0.019622 -0.031704 8.82117 7.25965 5.14067 -0.166510 0.056430 0.011556 0.76167 2.29135 5.14067 -0.166510 -0.056430 0.011556 8.81371 7.04426 11.90735 0.009067 -0.023843 -0.009017 0.75421 2.50674 11.90735 0.009067 0.023843 -0.009017 6.81548 5.30332 5.88119 -0.080977 0.058325 -0.046386 14.87498 4.24768 5.88119 -0.080977 -0.058325 -0.046386 6.78355 9.01643 11.34838 -0.029635 -0.117864 -0.012542 14.84305 0.53457 11.34838 -0.029635 0.117864 -0.012542 9.57102 6.36055 8.58517 -0.056301 -0.042813 0.011351 1.51152 3.19045 8.58517 -0.056301 0.042813 0.011351 9.59735 7.94758 8.69778 -0.045787 0.024266 0.008964 1.53785 1.60342 8.69778 -0.045787 -0.024266 0.008964 6.72181 3.15904 8.58871 0.011727 0.034455 -0.066310 14.78131 6.39196 8.58871 0.011727 -0.034455 -0.066310 6.76098 1.59003 8.62147 -0.005510 -0.059213 0.024466 14.82048 7.96097 8.62147 -0.005510 0.059213 0.024466 11.77342 5.28879 6.72577 -0.032458 -0.017912 -0.037461 3.71392 4.26221 6.72577 -0.032458 0.017912 -0.037461 11.75867 9.04092 10.47283 0.028047 0.023565 0.006813 3.69917 0.51008 10.47283 0.028047 -0.023565 0.006813 4.07004 5.12157 7.98556 0.006723 -0.013969 0.038787 12.12954 4.42943 7.98556 0.006723 0.013969 0.038787 4.05049 9.23778 9.17089 0.000055 0.050725 0.018606 12.10999 0.31322 9.17089 0.000055 -0.050725 0.018606 11.81038 5.64755 11.01966 0.066172 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6.97605 8.62122 7.42313 -0.068516 -0.055140 0.012222 15.03555 0.92978 7.42313 -0.068516 0.055140 0.012222 9.37635 6.25163 12.10559 0.019019 -0.008555 0.036223 1.31685 3.29937 12.10559 0.019019 0.008555 0.036223 9.34304 8.09421 5.15057 0.086967 0.101549 -0.018943 1.28354 1.45679 5.15057 0.086967 -0.101549 -0.018943 9.39497 6.51795 5.43508 0.025971 -0.038283 -0.008030 1.33547 3.03305 5.43508 0.025971 0.038283 -0.008030 9.42113 7.82906 11.90986 0.007249 -0.012752 0.033099 1.36163 1.72194 11.90986 0.007249 0.012752 0.033099 7.19290 5.13889 6.78498 0.069006 -0.011497 0.059432 15.25240 4.41211 6.78498 0.069006 0.011497 0.059432 7.17965 9.11589 10.45760 0.054256 0.020415 -0.039151 15.23915 0.43511 10.45760 0.054256 -0.020415 -0.039151 6.66228 4.40967 5.48970 0.066242 0.008718 -0.055690 14.72178 5.14133 5.48970 0.066242 -0.008718 -0.055690 6.62627 0.38875 11.67601 0.032127 0.084943 0.061715 14.68577 9.16225 11.67601 0.032127 -0.084943 0.061715 ----------------------------------------------------------------------------------- total drift: -0.100353 0.000000 0.069895 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.0654943022 eV energy without entropy= -647.0654943022 energy(sigma->0) = -647.06549430 d Force = 0.1768854E-01[ 0.148E-01, 0.205E-01] d Energy = 0.1799569E-01-0.307E-03 d Force =-0.4073717E+02[-0.407E+02,-0.408E+02] d Ewald =-0.4073717E+02 0.501E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017996 1 .order -0.017689 -0.020530 -0.014847 (g-gl).g = 0.125E+00 g.g = 0.977E-01 gl.gl = 0.266E+00 g(Force) = 0.977E-01 g(Stress)= 0.000E+00 ortho =-0.978E-03 gamma = 0.47016 trial = 0.21102 opt step = 0.76239 (harmonic = 0.76239) maximal distance =0.02852186 next E = -647.084585 (d E = -0.03709) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3611040E-01 (-0.2067819E+01) number of electron 479.9999942 magnetization augmentation part 17.5374017 magnetization free energy = -0.639721954321E+03 energy without entropy= -0.639721954321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4756200E-01 (-0.5233738E-01) number of electron 479.9999942 magnetization augmentation part 17.5391419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7821 0.7821 free energy = -0.639769516319E+03 energy without entropy= -0.639769516319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1950988E-02 (-0.8747156E-03) number of electron 479.9999942 magnetization augmentation part 17.5383621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4299 1.0778 1.7820 free energy = -0.639767565331E+03 energy without entropy= -0.639767565331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.9056502E-03 (-0.7789742E-03) number of electron 479.9999942 magnetization augmentation part 17.5372534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3123 2.1063 1.0815 0.7491 free energy = -0.639766659681E+03 energy without entropy= -0.639766659681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2136490E-03 (-0.1617193E-03) number of electron 479.9999942 magnetization augmentation part 17.5378326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3099 2.3478 1.0695 1.0695 0.7530 free energy = -0.639766873330E+03 energy without entropy= -0.639766873330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.2207350E-04 (-0.2459306E-04) number of electron 479.9999942 magnetization augmentation part 17.5378326 magnetization free energy = -0.639766895404E+03 energy without entropy= -0.639766895404E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1541 2 -40.1541 3 -39.3226 4 -39.3226 5 -38.5825 6 -38.5825 7 -42.4030 8 -42.4030 9 -43.3706 10 -43.3706 11 -42.2313 12 -42.2313 13 -97.3055 14 -97.3055 15 -97.4951 16 -97.4951 17 -96.0692 18 -96.0692 19 -97.5473 20 -97.5473 21 -96.1713 22 -96.1713 23 -97.5335 24 -97.5335 25 -96.2696 26 -96.2696 27 -97.3383 28 -97.3383 29 -97.3846 30 -97.3846 31 -78.6744 32 -78.6744 33 -78.7116 34 -78.7116 35 -78.7407 36 -78.7407 37 -78.3330 38 -78.3330 39 -79.3223 40 -79.3223 41 -77.8799 42 -77.8799 43 -80.2263 44 -80.2263 45 -79.2465 46 -79.2465 47 -79.2762 48 -79.2762 49 -78.1488 50 -78.1488 51 -79.7284 52 -79.7284 53 -78.4815 54 -78.4815 55 -79.1125 56 -79.1125 57 -78.5697 58 -78.5697 59 -79.6226 60 -79.6226 61 -78.1178 62 -78.1178 63 -79.2331 64 -79.2331 65 -78.2912 66 -78.2912 67 -42.1756 68 -42.1756 69 -42.1266 70 -42.1266 71 -42.1718 72 -42.1718 73 -42.2166 74 -42.2166 75 -42.4788 76 -42.4788 77 -41.3788 78 -41.3788 79 -42.0986 80 -42.0986 81 -41.9829 82 -41.9829 83 -41.0023 84 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0.135E+02 -.678E+02 -.119E+03 -.147E+02 0.748E+02 0.121E+03 0.129E+01 -.698E+01 -.258E+01 0.196E-03 0.102E-02 0.289E-03 0.135E+02 0.678E+02 -.119E+03 -.147E+02 -.748E+02 0.121E+03 0.129E+01 0.698E+01 -.258E+01 0.196E-03 -.102E-02 0.289E-03 ----------------------------------------------------------------------------------------------- 0.767E+01 0.546E-10 -.628E+02 0.393E-12 -.853E-13 -.554E-12 -.772E+01 0.000E+00 0.624E+02 -.145E-01 0.958E-11 0.401E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.94528 2.32688 3.79671 -0.026039 -0.014823 -0.007012 12.00478 7.22412 3.79671 -0.026039 0.014823 -0.007012 1.33024 7.15839 6.47978 -0.051007 0.011896 0.038560 9.38974 2.39261 6.47978 -0.051007 -0.011896 0.038560 1.42396 7.17968 10.74653 -0.005775 0.007651 0.056469 9.48346 2.37132 10.74653 -0.005775 -0.007651 0.056469 4.12188 2.42938 8.67222 -0.031512 0.008079 -0.100374 12.18138 7.12162 8.67222 -0.031512 -0.008079 -0.100374 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----------------------------------------------------------------------------------- total drift: -0.063927 0.000000 -0.048154 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.0845440061 eV energy without entropy= -647.0845440061 energy(sigma->0) = -647.08454401 d Force = 0.1914556E-01[-0.504E-03, 0.388E-01] d Energy = 0.1904970E-01 0.959E-04 d Force =-0.1061385E+03[-0.106E+03,-0.106E+03] d Ewald =-0.1061385E+03-0.251E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.7547871E-02 (-0.3234523E+00) number of electron 479.9999954 magnetization augmentation part 17.5357221 magnetization free energy = -0.639774421201E+03 energy without entropy= -0.639774421201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.7563057E-02 (-0.8267629E-02) number of electron 479.9999954 magnetization augmentation part 17.5361341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7947 0.7947 free energy = -0.639781984258E+03 energy without entropy= -0.639781984258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2125389E-03 (-0.1330318E-03) number of electron 479.9999954 magnetization augmentation part 17.5362593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4601 1.0570 1.8632 free energy = -0.639781771719E+03 energy without entropy= -0.639781771719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1795667E-04 (-0.1150447E-03) number of electron 479.9999954 magnetization augmentation part 17.5364522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3233 2.1814 1.0593 0.7292 free energy = -0.639781753763E+03 energy without entropy= -0.639781753763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5384047E-04 (-0.2356412E-04) number of electron 479.9999954 magnetization augmentation part 17.5364522 magnetization free energy = -0.639781807603E+03 energy without entropy= -0.639781807603E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1481 2 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-------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 90085.33402 91300.29905************ -0.00000 0.00000 103.82091 Hartree 97841.43313 98234.24828-90589.94377 -0.00000 -0.00000 49.37450 E(xc) -2038.77418 -2032.71224 -2042.96140 -0.00000 0.00000 0.35904 Local ************************185464.30697 0.00000 0.00000 -138.07960 n-local 78.82436 82.35352 77.01100 0.00000 0.00000 0.11340 augment -42.94420 -55.96272 -33.56535 0.00000 0.00000 -0.95791 Kinetic 8309.09354 8075.32478 8472.07871 -0.00000 0.00000 -15.34023 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.22380 -7.81907 -7.82165 0.00000 0.00000 0.13297 ------------------------------------------------------------------------------------- Total -5.03588 -5.07832 -7.16848 0.00000 0.00000 -0.57692 in kB -2.01570 -2.03269 -2.86931 0.00000 0.00000 -0.23092 external pressure = -2.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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0.135E+02 -.677E+02 -.119E+03 -.147E+02 0.747E+02 0.121E+03 0.128E+01 -.697E+01 -.256E+01 0.258E-03 -.140E-02 -.134E-03 0.135E+02 0.677E+02 -.119E+03 -.147E+02 -.747E+02 0.121E+03 0.128E+01 0.697E+01 -.256E+01 0.258E-03 0.140E-02 -.134E-03 ----------------------------------------------------------------------------------------------- 0.736E+01 0.903E-10 -.646E+02 -.906E-13 -.114E-12 -.269E-11 -.735E+01 0.000E+00 0.645E+02 -.584E-01 -.358E-11 0.124E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.94488 2.32798 3.80290 -0.030039 -0.010314 -0.011051 12.00438 7.22302 3.80290 -0.030039 0.010314 -0.011051 1.32826 7.15733 6.48286 -0.052846 0.015432 0.039796 9.38776 2.39367 6.48286 -0.052846 -0.015432 0.039796 1.42493 7.17905 10.74240 -0.012505 0.011625 0.070215 9.48443 2.37195 10.74240 -0.012505 -0.011625 0.070215 4.12119 2.43061 8.66934 -0.032900 0.007366 -0.083754 12.18069 7.12039 8.66934 -0.032900 -0.007366 -0.083754 6.73797 7.18970 5.10428 0.013713 0.000363 -0.151346 14.79747 2.36130 5.10428 0.013713 -0.000363 -0.151346 6.77209 7.13645 12.18369 -0.002375 0.006642 -0.021701 14.83159 2.41455 12.18369 -0.002375 -0.006642 -0.021701 11.90086 2.36345 8.46526 0.075194 -0.002972 -0.023403 3.84136 7.18755 8.46526 0.075194 0.002972 -0.023403 2.64413 9.28649 4.60269 -0.008421 0.012656 0.042612 10.70363 0.26451 4.60269 -0.008421 -0.012656 0.042612 2.69812 4.95029 12.40387 -0.004557 -0.009992 -0.016272 10.75762 4.60071 12.40387 -0.004557 0.009992 -0.016272 2.60347 4.79956 4.75438 0.021450 0.005046 0.081508 10.66297 4.75144 4.75438 0.021450 -0.005046 0.081508 2.70351 0.07523 12.24901 0.022049 -0.005714 -0.115682 10.76301 9.47577 12.24901 0.022049 0.005714 -0.115682 6.83163 2.47276 4.54006 0.002624 -0.000386 -0.044087 14.89113 7.07824 4.54006 0.002624 0.000386 -0.044087 6.69945 2.40607 12.17208 -0.011821 0.019588 -0.026426 14.75895 7.14493 12.17208 -0.011821 -0.019588 -0.026426 0.26073 9.37729 8.57785 0.000518 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7.43493 -0.046324 -0.053534 -0.085679 15.03363 0.93664 7.43493 -0.046324 0.053534 -0.085679 9.37916 6.25156 12.11560 0.034246 -0.043739 0.035301 1.31966 3.29944 12.11560 0.034246 0.043739 0.035301 9.34218 8.09599 5.14334 0.094055 0.141495 -0.015529 1.28268 1.45501 5.14334 0.094055 -0.141495 -0.015529 9.39617 6.51918 5.43828 -0.126016 0.126359 -0.092478 1.33667 3.03182 5.43828 -0.126016 -0.126359 -0.092478 9.41927 7.82625 11.91446 0.044269 0.032239 0.029462 1.35977 1.72475 11.91446 0.044269 -0.032239 0.029462 7.19727 5.13909 6.77972 0.058101 0.025076 0.035527 15.25677 4.41191 6.77972 0.058101 -0.025076 0.035527 7.18460 9.11002 10.46610 0.074016 0.024816 -0.095434 15.24410 0.44098 10.46610 0.074016 -0.024816 -0.095434 6.67372 4.41462 5.48484 0.039823 -0.066614 -0.114855 14.73322 5.13638 5.48484 0.039823 0.066614 -0.114855 6.62874 0.38790 11.68081 0.053980 -0.036526 0.025635 14.68824 9.16310 11.68081 0.053980 0.036526 0.025635 ----------------------------------------------------------------------------------- total drift: -0.048087 0.000000 -0.032887 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.1027803806 eV energy without entropy= -647.1027803806 energy(sigma->0) = -647.10278038 d Force = 0.1815118E-01[ 0.151E-01, 0.212E-01] d Energy = 0.1823637E-01-0.852E-04 d Force =-0.4557332E+02[-0.455E+02,-0.456E+02] d Ewald =-0.4557334E+02 0.229E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018236 1 .order -0.018151 -0.021211 -0.015091 (g-gl).g = 0.133E+00 g.g = 0.136E+00 gl.gl = 0.977E-01 g(Force) = 0.136E+00 g(Stress)= 0.000E+00 ortho =-0.914E-03 gamma = 1.35649 trial = 0.15758 opt step = 0.54613 (harmonic = 0.54613) maximal distance =0.02827313 next E = -647.121299 (d E = -0.03676) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3181681E-01 (-0.1962942E+01) number of electron 479.9999977 magnetization augmentation part 17.5316299 magnetization free energy = -0.639749936956E+03 energy without entropy= -0.639749936956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4547604E-01 (-0.4986482E-01) number of electron 479.9999977 magnetization augmentation part 17.5330117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7892 0.7892 free energy = -0.639795412993E+03 energy without entropy= -0.639795412993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1537231E-02 (-0.7961895E-03) number of electron 479.9999977 magnetization augmentation part 17.5321978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4621 1.0536 1.8706 free energy = -0.639793875762E+03 energy without entropy= -0.639793875762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.6302029E-03 (-0.7154292E-03) number of electron 479.9999977 magnetization augmentation part 17.5316820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3146 2.1741 1.0565 0.7131 free energy = -0.639793245559E+03 energy without entropy= -0.639793245559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1963310E-03 (-0.1458744E-03) number of electron 479.9999977 magnetization augmentation part 17.5316082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2936 2.3639 1.0116 1.0116 0.7872 free energy = -0.639793441890E+03 energy without entropy= -0.639793441890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.6151760E-05 (-0.2289257E-04) number of electron 479.9999977 magnetization augmentation part 17.5316082 magnetization free energy = -0.639793448042E+03 energy without entropy= -0.639793448042E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 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0.134E+02 -.678E+02 -.118E+03 -.146E+02 0.746E+02 0.121E+03 0.127E+01 -.693E+01 -.251E+01 0.130E-03 0.711E-03 0.967E-03 0.134E+02 0.678E+02 -.118E+03 -.146E+02 -.746E+02 0.121E+03 0.127E+01 0.693E+01 -.251E+01 0.130E-03 -.711E-03 0.967E-03 ----------------------------------------------------------------------------------------------- 0.657E+01 0.568E-10 -.695E+02 -.657E-13 -.142E-13 0.824E-11 -.656E+01 0.000E+00 0.696E+02 -.554E-01 -.152E-11 -.108E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.94392 2.33069 3.81816 -0.031324 -0.032970 -0.021940 12.00342 7.22031 3.81816 -0.031324 0.032970 -0.021940 1.32337 7.15473 6.49044 -0.049233 0.025136 0.032295 9.38287 2.39627 6.49044 -0.049233 -0.025136 0.032295 1.42733 7.17748 10.73219 -0.018123 0.012191 0.080907 9.48683 2.37352 10.73219 -0.018123 -0.012191 0.080907 4.11949 2.43364 8.66224 -0.038484 -0.006746 -0.052334 12.17899 7.11736 8.66224 -0.038484 0.006746 -0.052334 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----------------------------------------------------------------------------------- total drift: -0.045798 0.000000 0.023912 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.1223307385 eV energy without entropy= -647.1223307385 energy(sigma->0) = -647.12233074 d Force = 0.1927105E-01[ 0.133E-02, 0.372E-01] d Energy = 0.1955036E-01-0.279E-03 d Force =-0.1121222E+03[-0.112E+03,-0.112E+03] d Ewald =-0.1121224E+03 0.239E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.8387997E-02 (-0.2182036E+00) number of electron 479.9999985 magnetization augmentation part 17.5334600 magnetization free energy = -0.639801829887E+03 energy without entropy= -0.639801829887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.5074992E-02 (-0.5627482E-02) number of electron 479.9999985 magnetization augmentation part 17.5331229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8023 0.8023 free energy = -0.639806904879E+03 energy without entropy= -0.639806904879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1598791E-03 (-0.9577982E-04) number of electron 479.9999985 magnetization augmentation part 17.5331749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 1.0783 1.6989 free energy = -0.639806745000E+03 energy without entropy= -0.639806745000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2752435E-04 (-0.6324751E-04) number of electron 479.9999985 magnetization 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-0.015571 15.26227 4.41083 6.77576 0.031812 -0.061508 -0.015571 7.19092 9.10537 10.47160 0.010499 0.013893 0.032623 15.25042 0.44563 10.47160 0.010499 -0.013893 0.032623 6.68519 4.41754 5.47722 0.047944 0.046856 -0.077849 14.74469 5.13346 5.47722 0.047944 -0.046856 -0.077849 6.63256 0.38578 11.68583 0.052085 -0.043462 0.026506 14.69206 9.16522 11.68583 0.052085 0.043462 0.026506 ----------------------------------------------------------------------------------- total drift: -0.044103 0.000000 -0.004651 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.1381462601 eV energy without entropy= -647.1381462601 energy(sigma->0) = -647.13814626 d Force = 0.1546170E-01[ 0.120E-01, 0.189E-01] d Energy = 0.1581552E-01-0.354E-03 d Force =-0.4954913E+02[-0.495E+02,-0.496E+02] d Ewald =-0.4954912E+02-0.124E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015816 1 .order -0.015462 -0.018949 -0.011975 (g-gl).g = 0.690E-01 g.g = 0.788E-01 gl.gl = 0.136E+00 g(Force) = 0.788E-01 g(Stress)= 0.000E+00 ortho = 0.343E-02 gamma = 0.50816 trial = 0.23529 opt step = 0.63931 (harmonic = 0.63931) maximal distance =0.01740655 next E = -647.148073 (d E = -0.02574) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.6003752E-02 (-0.6416452E+00) number of electron 479.9999987 magnetization augmentation part 17.5366324 magnetization free energy = -0.639800741248E+03 energy without entropy= -0.639800741248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1449135E-01 (-0.1622782E-01) number of electron 479.9999987 magnetization augmentation part 17.5359887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8126 0.8126 free energy = -0.639815232599E+03 energy without entropy= -0.639815232599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5228602E-03 (-0.2808963E-03) number of electron 479.9999987 magnetization augmentation part 17.5358764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3917 1.0794 1.7039 free energy = -0.639814709739E+03 energy without entropy= -0.639814709739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2029646E-03 (-0.1830172E-03) number of electron 479.9999987 magnetization augmentation part 17.5364484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3503 2.2076 1.0619 0.7813 free energy = -0.639814506775E+03 energy without entropy= -0.639814506775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7460797E-04 (-0.4439069E-04) number of electron 479.9999987 magnetization augmentation part 17.5364484 magnetization free energy = -0.639814581382E+03 energy without entropy= -0.639814581382E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1399 2 -40.1399 3 -39.2968 4 -39.2968 5 -38.5858 6 -38.5858 7 -42.4365 8 -42.4365 9 -43.3809 10 -43.3809 11 -42.1849 12 -42.1849 13 -97.3040 14 -97.3040 15 -97.4937 16 -97.4937 17 -96.0673 18 -96.0673 19 -97.5665 20 -97.5665 21 -96.1511 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----------------------------------------------------------------------------------------------- 0.356E+01 -.134E-10 -.708E+02 -.279E-12 0.142E-13 0.782E-12 -.357E+01 0.000E+00 0.712E+02 -.552E-01 -.433E-11 -.320E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.94215 2.33195 3.83024 -0.030230 -0.035716 -0.022493 12.00165 7.21905 3.83024 -0.030230 0.035716 -0.022493 1.31776 7.15333 6.49778 -0.047176 0.034494 0.031450 9.37726 2.39767 6.49778 -0.047176 -0.034494 0.031450 1.42877 7.17654 10.72616 -0.028428 0.016384 0.087375 9.48827 2.37446 10.72616 -0.028428 -0.016384 0.087375 4.11688 2.43597 8.65469 -0.042268 -0.016896 -0.018255 12.17638 7.11503 8.65469 -0.042268 0.016896 -0.018255 6.74015 7.19421 5.08511 -0.003787 0.033360 0.029429 14.79965 2.35679 5.08511 -0.003787 -0.033360 0.029429 6.77325 7.13612 12.18852 -0.028415 -0.033725 -0.065817 14.83275 2.41488 12.18852 -0.028415 0.033725 -0.065817 11.90137 2.36132 8.46184 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10.99582 0.137067 0.055227 0.034002 5.18526 1.53063 6.41611 -0.105278 0.004592 0.006622 13.24476 8.02037 6.41611 -0.105278 -0.004592 0.006622 0.06057 1.32967 14.15818 -0.159069 0.053756 -0.047138 8.12007 8.22133 14.15818 -0.159069 -0.053756 -0.047138 0.02924 3.49533 3.12640 0.054530 0.043244 0.030520 8.08874 6.05567 3.12640 0.054530 -0.043244 0.030520 6.62980 5.65715 2.77737 -0.137474 -0.184139 -0.056214 14.68930 3.89385 2.77737 -0.137474 0.184139 -0.056214 6.66733 8.74131 14.37278 -0.102645 0.131868 0.010604 14.72683 0.80969 14.37278 -0.102645 -0.131868 0.010604 12.23018 3.32479 4.62546 0.045497 -0.059756 -0.007978 4.17068 6.22621 4.62546 0.045497 0.059756 -0.007978 12.24868 1.46429 12.54359 -0.049599 -0.027132 -0.021307 4.18918 8.08671 12.54359 -0.049599 0.027132 -0.021307 4.17148 6.49945 12.65876 0.022386 0.089317 -0.030396 12.23098 3.05155 12.65876 0.022386 -0.089317 -0.030396 4.20340 7.78980 4.47951 -0.052806 0.017022 -0.030458 12.26290 1.76120 4.47951 -0.052806 -0.017022 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0.056908 0.070479 0.000540 1.28375 1.44948 5.13329 0.056908 -0.070479 0.000540 9.39123 6.52641 5.43765 0.011729 -0.049798 -0.008533 1.33173 3.02459 5.43765 0.011729 0.049798 -0.008533 9.41903 7.82404 11.92182 -0.003627 -0.034137 0.018177 1.35953 1.72696 11.92182 -0.003627 0.034137 0.018177 7.20543 5.14158 6.77372 0.037364 0.055551 0.008837 15.26493 4.40942 6.77372 0.037364 -0.055551 0.008837 7.19358 9.10357 10.47452 0.016889 0.028456 0.008858 15.25308 0.44743 10.47452 0.016889 -0.028456 0.008858 6.69048 4.41910 5.47275 0.054527 0.085726 -0.050173 14.74998 5.13190 5.47275 0.054527 -0.085726 -0.050173 6.63502 0.38345 11.68805 0.035614 0.054832 0.050284 14.69452 9.16755 11.68805 0.035614 -0.054832 0.050284 ----------------------------------------------------------------------------------- total drift: -0.069864 -0.000000 0.034021 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.1503940505 eV energy without entropy= -647.1503940505 energy(sigma->0) = -647.15039405 d Force = 0.1148095E-01[ 0.240E-02, 0.206E-01] d Energy = 0.1224779E-01-0.767E-03 d Force =-0.8504030E+02[-0.850E+02,-0.851E+02] d Ewald =-0.8504023E+02-0.661E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1025263E-01 (-0.3173972E+00) number of electron 479.9999986 magnetization augmentation part 17.5376293 magnetization free energy = -0.639824759404E+03 energy without entropy= -0.639824759404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7149662E-02 (-0.7821596E-02) number of electron 479.9999986 magnetization augmentation part 17.5372377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8061 0.8061 free energy = -0.639831909065E+03 energy without entropy= -0.639831909065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3089171E-03 (-0.1020983E-03) number of electron 479.9999986 magnetization augmentation part 17.5371332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5279 1.0331 2.0228 free energy = -0.639831600148E+03 energy without entropy= -0.639831600148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1121899E-03 (-0.1234332E-03) number of electron 479.9999986 magnetization augmentation part 17.5377951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3143 2.1661 1.0649 0.7120 free energy = -0.639831487958E+03 energy without entropy= -0.639831487958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3013474E-04 (-0.2625127E-04) number of electron 479.9999986 magnetization augmentation part 17.5377951 magnetization free energy = -0.639831518093E+03 energy without entropy= -0.639831518093E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1424 2 -40.1424 3 -39.2912 4 -39.2912 5 -38.5823 6 -38.5823 7 -42.4296 8 -42.4296 9 -43.3753 10 -43.3753 11 -42.1766 12 -42.1766 13 -97.2970 14 -97.2970 15 -97.4934 16 -97.4934 17 -96.0628 18 -96.0628 19 -97.5687 20 -97.5687 21 -96.1480 22 -96.1480 23 -97.5441 24 -97.5441 25 -96.2378 26 -96.2378 27 -97.3263 28 -97.3263 29 -97.3917 30 -97.3917 31 -78.6792 32 -78.6792 33 -78.7357 34 -78.7357 35 -78.7428 36 -78.7428 37 -78.3043 38 -78.3043 39 -79.3343 40 -79.3343 41 -77.8803 42 -77.8803 43 -80.3283 44 -80.3283 45 -79.2782 46 -79.2782 47 -79.3174 48 -79.3174 49 -78.1075 50 -78.1075 51 -79.7503 52 -79.7503 53 -78.4577 54 -78.4577 55 -79.0651 56 -79.0651 57 -78.5622 58 -78.5622 59 -79.6016 60 -79.6016 61 -78.0898 62 -78.0898 63 -79.1974 64 -79.1974 65 -78.2585 66 -78.2585 67 -42.1853 68 -42.1853 69 -42.1465 70 -42.1465 71 -42.2520 72 -42.2520 73 -42.2036 74 -42.2036 75 -42.4029 76 -42.4029 77 -41.3480 78 -41.3480 79 -42.1262 80 -42.1262 81 -41.9308 82 -41.9308 83 -41.0058 84 -41.0058 85 -42.7431 86 -42.7431 87 -41.1611 88 -41.1611 89 -42.9820 90 -42.9820 91 -42.9703 92 -42.9703 93 -44.0376 94 -44.0376 95 -44.2473 96 -44.2473 97 -43.1418 98 -43.1418 99 -42.6391 100 -42.6391 101 -41.4287 102 -41.4287 103 -41.3670 104 -41.3670 105 -42.6745 106 -42.6745 107 -42.5348 108 -42.5348 109 -43.8050 110 -43.8050 111 -41.4929 112 -41.4929 113 -42.8281 114 -42.8281 115 -42.1790 116 -42.1790 117 -42.3547 118 -42.3547 119 -42.0775 120 -42.0775 121 -42.2966 122 -42.2966 123 -41.3406 124 -41.3406 125 -43.0018 126 -43.0018 127 -43.0742 128 -43.0742 129 -41.3979 130 -41.3979 131 -42.4425 132 -42.4425 133 -41.9718 134 -41.9718 135 -42.6662 136 -42.6662 137 -41.4951 138 -41.4951 E-fermi : -3.3335 XC(G=0): -3.6896 alpha+bet : -2.6498 Fermi energy: -3.3334805192 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8696 2.00000 2 -32.8696 2.00000 3 -32.0079 2.00000 4 -32.0079 2.00000 5 -31.2975 2.00000 6 -31.2975 2.00000 7 -25.0498 2.00000 8 -25.0498 2.00000 9 -24.3586 2.00000 10 -24.3583 2.00000 11 -24.1745 2.00000 12 -24.1743 2.00000 13 -23.9748 2.00000 14 -23.9748 2.00000 15 -23.9692 2.00000 16 -23.9687 2.00000 17 -23.8963 2.00000 18 -23.8961 2.00000 19 -23.7574 2.00000 20 -23.7569 2.00000 21 -23.5940 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2.00000 221 -4.7513 2.00000 222 -4.7435 2.00000 223 -4.1589 2.00000 224 -4.1579 2.00000 225 -4.1217 2.00000 226 -4.0848 2.00000 227 -4.0038 2.00000 228 -3.9289 2.00000 229 -3.9110 2.00000 230 -3.8963 2.00000 231 -3.8781 2.00000 232 -3.8706 2.00000 233 -3.8617 2.00000 234 -3.8449 2.00000 235 -3.8139 2.00000 236 -3.7139 2.00000 237 -3.7129 2.00000 238 -3.7007 2.00000 239 -3.6795 2.00000 240 -3.6725 2.00000 241 -0.2955 0.00000 242 0.1734 0.00000 243 0.6277 0.00000 244 0.9102 0.00000 245 1.1931 0.00000 246 1.2715 0.00000 247 1.3822 0.00000 248 1.4744 0.00000 249 1.7034 0.00000 250 1.7144 0.00000 251 1.7753 0.00000 252 1.8526 0.00000 253 1.9060 0.00000 254 2.0593 0.00000 255 2.1683 0.00000 256 2.1753 0.00000 257 2.2356 0.00000 258 2.3545 0.00000 259 2.4727 0.00000 260 2.5323 0.00000 261 2.5849 0.00000 262 2.6690 0.00000 263 2.6785 0.00000 264 2.7365 0.00000 265 2.7393 0.00000 266 2.8067 0.00000 267 2.8115 0.00000 268 2.8594 0.00000 269 2.9135 0.00000 270 2.9649 0.00000 271 3.0026 0.00000 272 3.0995 0.00000 273 3.1084 0.00000 274 3.1254 0.00000 275 3.1521 0.00000 276 3.1740 0.00000 277 3.2069 0.00000 278 3.2790 0.00000 279 3.3350 0.00000 280 3.3736 0.00000 281 3.4067 0.00000 282 3.4313 0.00000 283 3.4621 0.00000 284 3.4697 0.00000 285 3.5147 0.00000 286 3.5373 0.00000 287 3.5662 0.00000 288 3.5809 0.00000 289 3.5814 0.00000 290 3.6434 0.00000 291 3.6551 0.00000 292 3.6721 0.00000 293 3.7209 0.00000 294 3.7571 0.00000 295 3.7621 0.00000 296 3.7807 0.00000 297 3.8617 0.00000 298 3.8929 0.00000 299 3.8947 0.00000 300 3.9333 0.00000 301 3.9590 0.00000 302 4.0246 0.00000 303 4.0323 0.00000 304 4.0795 0.00000 305 4.0921 0.00000 306 4.1000 0.00000 307 4.1321 0.00000 308 4.1388 0.00000 309 4.1503 0.00000 310 4.1676 0.00000 311 4.1940 0.00000 312 4.2183 0.00000 313 4.2292 0.00000 314 4.2514 0.00000 315 4.3006 0.00000 316 4.3072 0.00000 317 4.3382 0.00000 318 4.4020 0.00000 319 4.4114 0.00000 320 4.4610 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 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0.065481 -0.002223 -0.009992 3.84318 7.19016 8.46100 0.065481 0.002223 -0.009992 2.62171 9.28300 4.63702 0.013997 0.012387 0.010856 10.68121 0.26800 4.63702 0.013997 -0.012387 0.010856 2.70132 4.95432 12.39859 -0.006589 -0.013996 -0.007901 10.76082 4.59668 12.39859 -0.006589 0.013996 -0.007901 2.58171 4.80228 4.78620 0.052858 0.004323 0.045612 10.64121 4.74872 4.78620 0.052858 -0.004323 0.045612 2.70670 0.07549 12.24153 0.003254 0.002272 -0.114745 10.76620 9.47551 12.24153 0.003254 -0.002272 -0.114745 6.84140 2.48366 4.52556 0.013040 0.004488 -0.050894 14.90090 7.06734 4.52556 0.013040 -0.004488 -0.050894 6.69798 2.40137 12.17470 0.001478 0.025963 -0.033466 14.75748 7.14963 12.17470 0.001478 -0.025963 -0.033466 0.25710 9.38572 8.57979 0.006632 0.044388 0.020278 8.31660 0.16528 8.57979 0.006632 -0.044388 0.020278 0.23069 4.96597 8.50083 -0.025200 -0.078166 0.031156 8.29019 4.58503 8.50083 -0.025200 0.078166 0.031156 2.07420 2.39854 8.49931 0.068212 0.029186 -0.048289 10.13370 7.15246 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6.74988 9.00168 4.06470 -0.068809 -0.039123 -0.074945 14.80938 0.54932 4.06470 -0.068809 0.039123 -0.074945 6.82291 5.30871 13.13335 -0.035852 0.021291 0.009698 14.88241 4.24229 13.13335 -0.035852 -0.021291 0.009698 6.33077 8.15445 6.83209 -0.067642 -0.112854 -0.002039 14.39027 1.39655 6.83209 -0.067642 0.112854 -0.002039 6.38447 6.33676 10.33215 0.033870 0.022966 0.014256 14.44397 3.21424 10.33215 0.033870 -0.022966 0.014256 8.81972 7.26816 5.12981 -0.124509 0.072031 0.028660 0.76022 2.28284 5.12981 -0.124509 -0.072031 0.028660 8.81690 7.03396 11.92119 0.054106 -0.005842 0.014121 0.75740 2.51704 11.92119 0.054106 0.005842 0.014121 6.82581 5.31559 5.87010 -0.046738 -0.032822 -0.015100 14.88531 4.23541 5.87010 -0.046738 0.032822 -0.015100 6.78988 9.00810 11.36338 -0.029627 -0.065245 -0.051975 14.84938 0.54290 11.36338 -0.029627 0.065245 -0.051975 9.56106 6.35792 8.58843 -0.057280 -0.057944 0.008304 1.50156 3.19308 8.58843 -0.057280 0.057944 0.008304 9.58333 7.94443 8.69680 -0.018506 0.025380 0.007365 1.52383 1.60657 8.69680 -0.018506 -0.025380 0.007365 6.71085 3.15378 8.55123 0.059751 0.049565 -0.032555 14.77035 6.39722 8.55123 0.059751 -0.049565 -0.032555 6.75517 1.58122 8.62057 -0.021071 -0.025275 0.034175 14.81467 7.96978 8.62057 -0.021071 0.025275 0.034175 11.75847 5.27263 6.72029 -0.032242 -0.066735 -0.009712 3.69897 4.27837 6.72029 -0.032242 0.066735 -0.009712 11.76603 9.03387 10.45440 0.024397 -0.012886 0.016535 3.70653 0.51713 10.45440 0.024397 0.012886 0.016535 4.06662 5.13164 7.98904 0.002565 -0.054700 -0.021320 12.12612 4.41936 7.98904 0.002565 0.054700 -0.021320 4.04490 9.22952 9.16736 0.019776 0.088430 -0.026286 12.10440 0.32148 9.16736 0.019776 -0.088430 -0.026286 11.81574 5.65102 11.01799 -0.033931 -0.017106 -0.048821 3.75624 3.89998 11.01799 -0.033931 0.017106 -0.048821 11.86572 8.79934 6.26485 0.071569 -0.200980 0.002799 3.80622 0.75166 6.26485 0.071569 0.200980 0.002799 5.09594 3.06311 10.99481 0.099748 -0.038908 0.008134 13.15544 6.48789 10.99481 0.099748 0.038908 0.008134 5.18692 1.52976 6.41833 -0.109072 -0.003771 0.007874 13.24642 8.02124 6.41833 -0.109072 0.003771 0.007874 0.05986 1.32656 14.15254 -0.028985 0.021785 -0.046465 8.11936 8.22444 14.15254 -0.028985 -0.021785 -0.046465 0.02980 3.50065 3.13324 0.109407 0.055950 0.041183 8.08930 6.05035 3.13324 0.109407 -0.055950 0.041183 6.63063 5.65679 2.78050 -0.094037 -0.108901 -0.033596 14.69013 3.89421 2.78050 -0.094037 0.108901 -0.033596 6.66823 8.74321 14.37063 -0.069906 0.071632 -0.007949 14.72773 0.80779 14.37063 -0.069906 -0.071632 -0.007949 12.22984 3.32502 4.62707 0.038613 -0.049683 -0.002091 4.17034 6.22598 4.62707 0.038613 0.049683 -0.002091 12.24753 1.46421 12.54306 -0.016687 0.007385 -0.017184 4.18803 8.08679 12.54306 -0.016687 -0.007385 -0.017184 4.17070 6.49987 12.65806 0.016109 0.068695 -0.028470 12.23020 3.05113 12.65806 0.016109 -0.068695 -0.028470 4.20255 7.78965 4.47879 -0.028732 -0.016131 -0.027241 12.26205 1.76135 4.47879 -0.028732 0.016131 -0.027241 6.41607 5.28407 14.01335 0.010234 -0.062848 -0.004083 14.47557 4.26693 14.01335 0.010234 0.062848 -0.004083 6.67165 8.88934 3.10301 0.125459 0.137413 0.065354 14.73115 0.66166 3.10301 0.125459 -0.137413 0.065354 6.78969 4.37963 12.77270 -0.016704 -0.048129 0.021641 14.84919 5.17137 12.77270 -0.016704 0.048129 0.021641 6.84828 0.42191 4.27276 0.007140 -0.041876 -0.080911 14.90778 9.12909 4.27276 0.007140 0.041876 -0.080911 5.52801 6.44236 9.86723 -0.013934 0.013445 -0.006931 13.58751 3.10864 9.86723 -0.013934 -0.013445 -0.006931 5.57229 7.83958 7.39099 -0.060713 -0.024322 -0.031305 13.63179 1.71142 7.39099 -0.060713 0.024322 -0.031305 6.95684 5.74220 9.79668 -0.000721 -0.009468 -0.015117 15.01634 3.80880 9.79668 -0.000721 0.009468 -0.015117 6.97219 8.60270 7.44648 0.089665 0.028980 -0.060436 15.03169 0.94830 7.44648 0.089665 -0.028980 -0.060436 9.38544 6.24813 12.13278 -0.007701 -0.004586 0.004718 1.32594 3.30287 12.13278 -0.007701 0.004586 0.004718 9.34368 8.10269 5.13146 0.097647 0.131430 0.008062 1.28418 1.44831 5.13146 0.097647 -0.131430 0.008062 9.38989 6.52750 5.43702 -0.000686 -0.022874 -0.015170 1.33039 3.02350 5.43702 -0.000686 0.022874 -0.015170 9.41912 7.82338 11.92342 0.005793 -0.029713 0.015949 1.35962 1.72762 11.92342 0.005793 0.029713 0.015949 7.20740 5.14300 6.77261 0.031915 0.046432 0.007191 15.26690 4.40800 6.77261 0.031915 -0.046432 0.007191 7.19533 9.10281 10.47633 0.036202 0.039130 -0.040149 15.25483 0.44819 10.47633 0.036202 -0.039130 -0.040149 6.69419 4.42092 5.46957 0.050849 0.049665 -0.051776 14.75369 5.13008 5.46957 0.050849 -0.049665 -0.051776 6.63685 0.38264 11.68990 0.035464 0.059322 0.043771 14.69635 9.16836 11.68990 0.035464 -0.059322 0.043771 ----------------------------------------------------------------------------------- total drift: -0.071416 0.000000 -0.016370 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.1698944992 eV energy without entropy= -647.1698944992 energy(sigma->0) = -647.16989450 d Force = 0.1937514E-01[ 0.172E-01, 0.216E-01] d Energy = 0.1950045E-01-0.125E-03 d Force =-0.5873806E+02[-0.587E+02,-0.588E+02] d Ewald =-0.5873807E+02 0.967E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019500 1 .order -0.019375 -0.021574 -0.017176 (g-gl).g = 0.867E-01 g.g = 0.926E-01 gl.gl = 0.788E-01 g(Force) = 0.926E-01 g(Stress)= 0.000E+00 ortho = 0.594E-02 gamma = 1.09993 trial = 0.21763 opt step = 0.87051 (harmonic = 1.06755) maximal distance =0.03212458 next E = -647.203309 (d E = -0.05291) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3734714E-01 (-0.2852810E+01) number of electron 479.9999945 magnetization augmentation part 17.5429247 magnetization free energy = -0.639794140817E+03 energy without entropy= -0.639794140817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.6429907E-01 (-0.6992915E-01) number of electron 479.9999945 magnetization augmentation part 17.5427334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7951 0.7951 free energy = -0.639858439883E+03 energy without entropy= -0.639858439883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2960467E-02 (-0.9127546E-03) number of electron 479.9999945 magnetization augmentation part 17.5406776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5225 1.0321 2.0128 free energy = -0.639855479416E+03 energy without entropy= -0.639855479416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1416884E-02 (-0.1119682E-02) number of electron 479.9999945 magnetization augmentation part 17.5409800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3106 2.1590 1.0652 0.7075 free energy = -0.639854062532E+03 energy without entropy= -0.639854062532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2141621E-03 (-0.2362976E-03) number of electron 479.9999945 magnetization augmentation part 17.5401921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 2.3299 1.0653 1.0653 0.7550 free energy = -0.639854276694E+03 energy without entropy= -0.639854276694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.2850132E-04 (-0.2255826E-04) number of electron 479.9999945 magnetization augmentation part 17.5401921 magnetization free energy = -0.639854248193E+03 energy without entropy= -0.639854248193E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1471 2 -40.1471 3 -39.2764 4 -39.2764 5 -38.5767 6 -38.5767 7 -42.4102 8 -42.4102 9 -43.3557 10 -43.3557 11 -42.1568 12 -42.1568 13 -97.2792 14 -97.2792 15 -97.4912 16 -97.4912 17 -96.0532 18 -96.0532 19 -97.5720 20 -97.5720 21 -96.1431 22 -96.1431 23 -97.5392 24 -97.5392 25 -96.2326 26 -96.2326 27 -97.3078 28 -97.3078 29 -97.3866 30 -97.3866 31 -78.6582 32 -78.6582 33 -78.7334 34 -78.7334 35 -78.7283 36 -78.7283 37 -78.2681 38 -78.2681 39 -79.3315 40 -79.3315 41 -77.8493 42 -77.8493 43 -80.3705 44 -80.3705 45 -79.2815 46 -79.2815 47 -79.3169 48 -79.3169 49 -78.0908 50 -78.0908 51 -79.7680 52 -79.7680 53 -78.4436 54 -78.4436 55 -79.0062 56 -79.0062 57 -78.5492 58 -78.5492 59 -79.5877 60 -79.5877 61 -78.0671 62 -78.0671 63 -79.1716 64 -79.1716 65 -78.2442 66 -78.2442 67 -42.1858 68 -42.1858 69 -42.1154 70 -42.1154 71 -42.2150 72 -42.2150 73 -42.2362 74 -42.2362 75 -42.4152 76 -42.4152 77 -41.2989 78 -41.2989 79 -42.0949 80 -42.0949 81 -41.9094 82 -41.9094 83 -40.9749 84 -40.9749 85 -42.7519 86 -42.7519 87 -41.0971 88 -41.0971 89 -42.9822 90 -42.9822 91 -43.0742 92 -43.0742 93 -44.1046 94 -44.1046 95 -44.2131 96 -44.2131 97 -43.0965 98 -43.0965 99 -42.6563 100 -42.6563 101 -41.3722 102 -41.3722 103 -41.3658 104 -41.3658 105 -42.6461 106 -42.6461 107 -42.5117 108 -42.5117 109 -43.8212 110 -43.8212 111 -41.4863 112 -41.4863 113 -42.8324 114 -42.8324 115 -42.1517 116 -42.1517 117 -42.3082 118 -42.3082 119 -42.0517 120 -42.0517 121 -42.1961 122 -42.1961 123 -41.3157 124 -41.3157 125 -43.0414 126 -43.0414 127 -43.0421 128 -43.0421 129 -41.3928 130 -41.3928 131 -42.4198 132 -42.4198 133 -41.9975 134 -41.9975 135 -42.6776 136 -42.6776 137 -41.4874 138 -41.4874 E-fermi : -3.3306 XC(G=0): -3.6877 alpha+bet : -2.6498 Fermi energy: -3.3306467582 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8740 2.00000 2 -32.8740 2.00000 3 -31.9936 2.00000 4 -31.9936 2.00000 5 -31.2917 2.00000 6 -31.2917 2.00000 7 -25.0851 2.00000 8 -25.0851 2.00000 9 -24.3765 2.00000 10 -24.3763 2.00000 11 -24.1738 2.00000 12 -24.1737 2.00000 13 -24.0010 2.00000 14 -24.0010 2.00000 15 -23.9707 2.00000 16 -23.9703 2.00000 17 -23.8876 2.00000 18 -23.8874 2.00000 19 -23.7406 2.00000 20 -23.7401 2.00000 21 -23.5216 2.00000 22 -23.5215 2.00000 23 -23.4219 2.00000 24 -23.4202 2.00000 25 -23.3450 2.00000 26 -23.3422 2.00000 27 -23.2524 2.00000 28 -23.2520 2.00000 29 -23.1873 2.00000 30 -23.1869 2.00000 31 -23.0528 2.00000 32 -23.0528 2.00000 33 -22.8882 2.00000 34 -22.8876 2.00000 35 -22.8283 2.00000 36 -22.8278 2.00000 37 -22.6133 2.00000 38 -22.6101 2.00000 39 -22.5865 2.00000 40 -22.5836 2.00000 41 -22.3704 2.00000 42 -22.3701 2.00000 43 -17.2444 2.00000 44 -17.2419 2.00000 45 -17.2114 2.00000 46 -17.1993 2.00000 47 -17.1002 2.00000 48 -17.0822 2.00000 49 -17.0058 2.00000 50 -17.0033 2.00000 51 -16.9359 2.00000 52 -16.9181 2.00000 53 -16.8757 2.00000 54 -16.8553 2.00000 55 -16.3923 2.00000 56 -16.3916 2.00000 57 -16.2542 2.00000 58 -16.2515 2.00000 59 -16.2380 2.00000 60 -16.2377 2.00000 61 -15.8374 2.00000 62 -15.8370 2.00000 63 -15.7204 2.00000 64 -15.7194 2.00000 65 -15.6560 2.00000 66 -15.6556 2.00000 67 -15.4783 2.00000 68 -15.4767 2.00000 69 -15.4478 2.00000 70 -15.4478 2.00000 71 -15.4405 2.00000 72 -15.4395 2.00000 73 -14.7651 2.00000 74 -14.7646 2.00000 75 -14.7485 2.00000 76 -14.7480 2.00000 77 -14.7087 2.00000 78 -14.7087 2.00000 79 -12.8296 2.00000 80 -12.8272 2.00000 81 -12.3835 2.00000 82 -12.3827 2.00000 83 -12.2024 2.00000 84 -12.2022 2.00000 85 -11.8942 2.00000 86 -11.8916 2.00000 87 -11.7534 2.00000 88 -11.7519 2.00000 89 -11.7099 2.00000 90 -11.6852 2.00000 91 -11.5691 2.00000 92 -11.5458 2.00000 93 -11.4164 2.00000 94 -11.4136 2.00000 95 -11.3724 2.00000 96 -11.3687 2.00000 97 -11.2300 2.00000 98 -11.2162 2.00000 99 -11.1631 2.00000 100 -11.1598 2.00000 101 -11.1151 2.00000 102 -11.1077 2.00000 103 -10.9757 2.00000 104 -10.9756 2.00000 105 -10.7909 2.00000 106 -10.7638 2.00000 107 -10.6514 2.00000 108 -10.6493 2.00000 109 -10.5938 2.00000 110 -10.5115 2.00000 111 -10.3623 2.00000 112 -10.3068 2.00000 113 -10.2368 2.00000 114 -10.1994 2.00000 115 -10.1768 2.00000 116 -10.1756 2.00000 117 -9.3907 2.00000 118 -9.3314 2.00000 119 -9.2573 2.00000 120 -9.2516 2.00000 121 -9.2030 2.00000 122 -9.1963 2.00000 123 -9.1885 2.00000 124 -9.1693 2.00000 125 -9.1632 2.00000 126 -9.0197 2.00000 127 -8.7264 2.00000 128 -8.6484 2.00000 129 -8.5568 2.00000 130 -8.5537 2.00000 131 -8.5261 2.00000 132 -8.4021 2.00000 133 -8.3602 2.00000 134 -8.3583 2.00000 135 -8.3231 2.00000 136 -8.3217 2.00000 137 -8.1866 2.00000 138 -8.1394 2.00000 139 -8.0625 2.00000 140 -8.0615 2.00000 141 -7.9349 2.00000 142 -7.8866 2.00000 143 -7.8013 2.00000 144 -7.7744 2.00000 145 -7.7433 2.00000 146 -7.7015 2.00000 147 -7.6239 2.00000 148 -7.6217 2.00000 149 -7.4997 2.00000 150 -7.3627 2.00000 151 -7.3064 2.00000 152 -7.2815 2.00000 153 -6.6739 2.00000 154 -6.6460 2.00000 155 -6.5666 2.00000 156 -6.5579 2.00000 157 -6.5054 2.00000 158 -6.4968 2.00000 159 -6.3990 2.00000 160 -6.3571 2.00000 161 -6.2102 2.00000 162 -6.2045 2.00000 163 -6.1893 2.00000 164 -6.1463 2.00000 165 -5.9759 2.00000 166 -5.9694 2.00000 167 -5.9065 2.00000 168 -5.8680 2.00000 169 -5.7525 2.00000 170 -5.7451 2.00000 171 -5.7016 2.00000 172 -5.6505 2.00000 173 -5.6200 2.00000 174 -5.5750 2.00000 175 -5.5475 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0.426E-13 0.426E-13 0.224E+01 0.000E+00 0.705E+02 0.192E-01 0.589E-11 -.414E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.93822 2.33232 3.84739 -0.020709 -0.036548 -0.016863 11.99772 7.21868 3.84739 -0.020709 0.036548 -0.016863 1.30739 7.15268 6.51009 -0.040386 0.045976 0.033557 9.36689 2.39832 6.51009 -0.040386 -0.045976 0.033557 1.42974 7.17583 10.72079 -0.028646 0.016589 0.087871 9.48924 2.37517 10.72079 -0.028646 -0.016589 0.087871 4.11120 2.43874 8.64261 -0.022492 -0.046303 0.058132 12.17070 7.11226 8.64261 -0.022492 0.046303 0.058132 6.74132 7.19946 5.07128 -0.022113 0.003193 0.196337 14.80082 2.35154 5.07128 -0.022113 -0.003193 0.196337 6.77228 7.13380 12.18798 -0.012374 -0.041011 -0.080116 14.83178 2.41720 12.18798 -0.012374 0.041011 -0.080116 11.90662 2.35938 8.45848 0.045928 0.013649 0.001105 3.84712 7.19162 8.45848 0.045928 -0.013649 0.001105 2.61188 9.28218 4.65300 0.035077 0.005375 -0.010518 10.67138 0.26882 4.65300 0.035077 -0.005375 -0.010518 2.70246 4.95543 12.39578 -0.011822 -0.011728 -0.001928 10.76196 4.59557 12.39578 -0.011822 0.011728 -0.001928 2.57435 4.80380 4.80280 0.044798 -0.007432 0.021036 10.63385 4.74720 4.80280 0.044798 0.007432 0.021036 2.70838 0.07575 12.23298 0.005176 -0.005653 -0.096475 10.76788 9.47525 12.23298 0.005176 0.005653 -0.096475 6.84620 2.48866 4.51723 0.013261 -0.002453 -0.062336 14.90570 7.06234 4.51723 0.013261 0.002453 -0.062336 6.69727 2.40039 12.17443 0.001674 0.021924 -0.035382 14.75677 7.15061 12.17443 0.001674 -0.021924 -0.035382 0.25562 9.39164 8.58136 0.012140 0.042210 0.020721 8.31512 0.15936 8.58136 0.012140 -0.042210 0.020721 0.22670 4.96354 8.49980 -0.032554 -0.063791 0.036178 8.28620 4.58746 8.49980 -0.032554 0.063791 0.036178 2.07093 2.40154 8.49957 0.096573 -0.051127 -0.058256 10.13043 7.14946 8.49957 0.096573 0.051127 -0.058256 6.16907 2.33854 8.38735 -0.094823 0.154351 -0.113689 14.22857 7.21246 8.38735 -0.094823 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0.062200 14.75215 0.65726 3.09867 0.118788 -0.117858 0.062200 6.78385 4.37605 12.77266 -0.010882 -0.070931 0.000561 14.84335 5.17495 12.77266 -0.010882 0.070931 0.000561 6.84919 0.42647 4.26498 0.005042 -0.053601 -0.044538 14.90869 9.12453 4.26498 0.005042 0.053601 -0.044538 5.52917 6.44840 9.87075 0.031576 0.002204 0.004636 13.58867 3.10260 9.87075 0.031576 -0.002204 0.004636 5.57211 7.83718 7.39504 -0.078434 -0.037507 -0.029351 13.63161 1.71382 7.39504 -0.078434 0.037507 -0.029351 6.95746 5.74250 9.79594 -0.026764 0.017033 0.003390 15.01696 3.80850 9.79594 -0.026764 -0.017033 0.003390 6.97558 8.59915 7.44973 -0.026966 -0.048049 -0.167484 15.03508 0.95185 7.44973 -0.026966 0.048049 -0.167484 9.38840 6.24561 12.14095 -0.008155 0.009086 -0.007727 1.32890 3.30539 12.14095 -0.008155 -0.009086 -0.007727 9.34498 8.10619 5.12599 0.221746 0.315377 0.027554 1.28548 1.44481 5.12599 0.221746 -0.315377 0.027554 9.38589 6.53075 5.43511 -0.037710 0.058661 -0.037065 1.32639 3.02025 5.43511 -0.037710 -0.058661 -0.037065 9.41938 7.82139 11.92823 0.035262 -0.015351 0.008027 1.35988 1.72961 11.92823 0.035262 0.015351 0.008027 7.21332 5.14726 6.76927 0.015561 0.018874 0.000489 15.27282 4.40374 6.76927 0.015561 -0.018874 0.000489 7.20059 9.10050 10.48179 0.096423 0.070875 -0.189845 15.26009 0.45050 10.48179 0.096423 -0.070875 -0.189845 6.70532 4.42638 5.46004 0.042126 -0.054820 -0.057046 14.76482 5.12462 5.46004 0.042126 0.054820 -0.057046 6.64235 0.38022 11.69543 0.035345 0.070970 0.023455 14.70185 9.17078 11.69543 0.035345 -0.070970 0.023455 ----------------------------------------------------------------------------------- total drift: -0.079555 0.000000 -0.063772 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.2003994705 eV energy without entropy= -647.2003994705 energy(sigma->0) = -647.20039947 d Force = 0.3061766E-01[ 0.971E-02, 0.515E-01] d Energy = 0.3050497E-01 0.113E-03 d Force =-0.1759171E+03[-0.176E+03,-0.176E+03] d Ewald =-0.1759172E+03 0.178E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1105338E-01 (-0.2792404E+00) number of electron 479.9999928 magnetization augmentation part 17.5394433 magnetization free energy = -0.639865330071E+03 energy without entropy= -0.639865330071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.6304675E-02 (-0.6878387E-02) number of electron 479.9999928 magnetization augmentation part 17.5392580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8050 0.8050 free energy = -0.639871634746E+03 energy without entropy= -0.639871634746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2272812E-03 (-0.9215916E-04) number of electron 479.9999928 magnetization augmentation part 17.5392510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4979 1.0409 1.9548 free energy = -0.639871407464E+03 energy without entropy= -0.639871407464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.8772387E-04 (-0.9555734E-04) number of electron 479.9999928 magnetization augmentation part 17.5392510 magnetization free energy = -0.639871319740E+03 energy without entropy= -0.639871319740E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1515 2 -40.1515 3 -39.2726 4 -39.2726 5 -38.5731 6 -38.5731 7 -42.4001 8 -42.4001 9 -43.3483 10 -43.3483 11 -42.1488 12 -42.1488 13 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-44.2279 97 -43.1074 98 -43.1074 99 -42.6657 100 -42.6657 101 -41.3726 102 -41.3726 103 -41.3639 104 -41.3639 105 -42.6601 106 -42.6601 107 -42.5150 108 -42.5150 109 -43.8392 110 -43.8392 111 -41.4750 112 -41.4750 113 -42.8377 114 -42.8377 115 -42.1444 116 -42.1444 117 -42.2884 118 -42.2884 119 -42.0447 120 -42.0447 121 -42.1826 122 -42.1826 123 -41.3099 124 -41.3099 125 -43.0030 126 -43.0030 127 -43.0387 128 -43.0387 129 -41.3875 130 -41.3875 131 -42.4081 132 -42.4081 133 -41.9738 134 -41.9738 135 -42.6678 136 -42.6678 137 -41.4721 138 -41.4721 E-fermi : -3.3308 XC(G=0): -3.6880 alpha+bet : -2.6498 Fermi energy: -3.3308347822 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8782 2.00000 2 -32.8782 2.00000 3 -31.9900 2.00000 4 -31.9900 2.00000 5 -31.2882 2.00000 6 -31.2882 2.00000 7 -25.0913 2.00000 8 -25.0912 2.00000 9 -24.3887 2.00000 10 -24.3884 2.00000 11 -24.1583 2.00000 12 -24.1582 2.00000 13 -23.9974 2.00000 14 -23.9973 2.00000 15 -23.9830 2.00000 16 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0.120E+01 0.702E+01 -.265E+01 0.503E-03 -.266E-03 0.114E-02 ----------------------------------------------------------------------------------------------- -.400E+01 0.238E-10 -.696E+02 0.156E-12 0.142E-13 -.159E-11 0.394E+01 0.000E+00 0.699E+02 -.700E-02 -.191E-12 -.379E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.93720 2.33218 3.85121 -0.020416 -0.032164 -0.017204 11.99670 7.21882 3.85121 -0.020416 0.032164 -0.017204 1.30477 7.15282 6.51311 -0.039802 0.044654 0.037193 9.36427 2.39818 6.51311 -0.039802 -0.044654 0.037193 1.42978 7.17577 10.72010 -0.028980 0.014862 0.087447 9.48928 2.37523 10.72010 -0.028980 -0.014862 0.087447 4.10977 2.43909 8.64021 -0.017824 -0.049078 0.074051 12.16927 7.11191 8.64021 -0.017824 0.049078 0.074051 6.74145 7.20068 5.06933 -0.032872 -0.001649 0.221392 14.80095 2.35032 5.06933 -0.032872 0.001649 0.221392 6.77199 7.13302 12.18736 -0.011157 -0.042040 -0.073530 14.83149 2.41798 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12.83175 2.26104 12.64273 -0.095428 -0.102027 0.027654 6.73110 9.00746 4.06134 -0.065187 0.020538 -0.083875 14.79060 0.54354 4.06134 -0.065187 -0.020538 -0.083875 6.81454 5.30417 13.13193 -0.044044 0.012744 0.047129 14.87404 4.24683 13.13193 -0.044044 -0.012744 0.047129 6.32885 8.14888 6.83472 0.095431 -0.016771 0.048163 14.38835 1.40212 6.83472 0.095431 0.016771 0.048163 6.39102 6.34531 10.33032 -0.005067 -0.000596 -0.019755 14.45052 3.20569 10.33032 -0.005067 0.000596 -0.019755 8.81846 7.28000 5.13053 -0.149946 -0.115249 0.044012 0.75896 2.27100 5.13053 -0.149946 0.115249 0.044012 8.82119 7.02970 11.92580 -0.009925 -0.018078 0.011048 0.76169 2.52130 11.92580 -0.009925 0.018078 0.011048 6.82552 5.31682 5.86819 -0.025496 0.119536 -0.009436 14.88502 4.23418 5.86819 -0.025496 -0.119536 -0.009436 6.78962 9.00657 11.36306 -0.074809 -0.081323 0.066427 14.84912 0.54443 11.36306 -0.074809 0.081323 0.066427 9.55595 6.35615 8.58981 -0.061164 -0.077965 0.006667 1.49645 3.19485 8.58981 -0.061164 0.077965 0.006667 9.57928 7.94211 8.69612 0.011208 -0.001410 -0.000751 1.51978 1.60889 8.69612 0.011208 0.001410 -0.000751 6.70821 3.15198 8.53412 0.001331 -0.059685 -0.036532 14.76771 6.39902 8.53412 0.001331 0.059685 -0.036532 6.74940 1.57789 8.62202 0.028936 -0.086420 0.058776 14.80890 7.97311 8.62202 0.028936 0.086420 0.058776 11.75178 5.26173 6.71953 -0.065987 -0.046410 -0.082588 3.69228 4.28927 6.71953 -0.065987 0.046410 -0.082588 11.76995 9.03085 10.45153 0.032575 -0.002016 -0.044585 3.71045 0.52015 10.45153 0.032575 0.002016 -0.044585 4.06528 5.13162 7.98897 0.020640 -0.081893 -0.015688 12.12478 4.41938 7.98897 0.020640 0.081893 -0.015688 4.04424 9.22948 9.16266 0.009875 0.040542 -0.037613 12.10374 0.32152 9.16266 0.009875 -0.040542 -0.037613 11.81418 5.65026 11.01437 -0.002339 0.006292 -0.058578 3.75468 3.90074 11.01437 -0.002339 -0.006292 -0.058578 11.86563 8.79768 6.26930 0.056453 -0.091659 -0.022945 3.80613 0.75332 6.26930 0.056453 0.091659 -0.022945 5.09951 3.06193 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12.25898 1.76262 4.47588 0.022981 0.090770 -0.013752 6.41431 5.27492 14.01537 0.018260 -0.043728 -0.027111 14.47381 4.27608 14.01537 0.018260 0.043728 -0.027111 6.69977 8.89580 3.09773 0.114931 0.102456 0.015575 14.75927 0.65520 3.09773 0.114931 -0.102456 0.015575 6.78200 4.37452 12.77265 -0.007310 -0.050626 0.003783 14.84150 5.17648 12.77265 -0.007310 0.050626 0.003783 6.84950 0.42754 4.26233 0.005091 -0.053549 -0.030057 14.90900 9.12346 4.26233 0.005091 0.053549 -0.030057 5.52972 6.45026 9.87185 0.034479 -0.000236 0.002377 13.58922 3.10074 9.87185 0.034479 0.000236 0.002377 5.57157 7.83622 7.39609 -0.064430 -0.032091 -0.036472 13.63107 1.71478 7.39609 -0.064430 0.032091 -0.036472 6.95748 5.74269 9.79574 -0.029618 0.018532 0.003911 15.01698 3.80831 9.79574 -0.029618 -0.018532 0.003911 6.97645 8.59777 7.44969 -0.032998 -0.050276 -0.164445 15.03595 0.95323 7.44969 -0.032998 0.050276 -0.164445 9.38925 6.24490 12.14339 -0.004073 0.006044 -0.009702 1.32975 3.30610 12.14339 -0.004073 -0.006044 -0.009702 9.34673 8.10920 5.12449 0.162468 0.225898 0.030319 1.28723 1.44180 5.12449 0.162468 -0.225898 0.030319 9.38444 6.53210 5.43430 -0.034103 0.051919 -0.030609 1.32494 3.01890 5.43430 -0.034103 -0.051919 -0.030609 9.41968 7.82069 11.92974 0.039719 -0.014471 0.004360 1.36018 1.73031 11.92974 0.039719 0.014471 0.004360 7.21521 5.14867 6.76826 0.006141 0.015286 -0.010281 15.27471 4.40233 6.76826 0.006141 -0.015286 -0.010281 7.20278 9.10024 10.48228 0.073976 0.066221 -0.145971 15.26228 0.45076 10.48228 0.073976 -0.066221 -0.145971 6.70897 4.42771 5.45679 0.043753 -0.045344 -0.043219 14.76847 5.12329 5.45679 0.043753 0.045344 -0.043219 6.64424 0.37992 11.69726 0.037021 0.045914 0.012478 14.70374 9.17108 11.69726 0.037021 -0.045914 0.012478 ----------------------------------------------------------------------------------- total drift: -0.059327 0.000000 -0.045087 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.2198439719 eV energy without entropy= -647.2198439719 energy(sigma->0) = -647.21984397 d Force = 0.1910878E-01[ 0.168E-01, 0.214E-01] d Energy = 0.1944450E-01-0.336E-03 d Force =-0.5265330E+02[-0.526E+02,-0.527E+02] d Ewald =-0.5265332E+02 0.157E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019445 1 .order -0.019109 -0.021377 -0.016841 (g-gl).g = 0.144E+00 g.g = 0.144E+00 gl.gl = 0.926E-01 g(Force) = 0.144E+00 g(Stress)= 0.000E+00 ortho = 0.149E-01 gamma = 1.55785 trial = 0.12763 opt step = 0.51051 (harmonic = 0.60141) maximal distance =0.03038569 next E = -647.250766 (d E = -0.05037) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2536220E-01 (-0.2507968E+01) number of electron 479.9999937 magnetization augmentation part 17.5382956 magnetization free energy = -0.639846045261E+03 energy without entropy= -0.639846045261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5557993E-01 (-0.6089631E-01) number of electron 479.9999937 magnetization augmentation part 17.5384395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8141 0.8141 free energy = -0.639901625196E+03 energy without entropy= -0.639901625196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2068599E-02 (-0.8368223E-03) number of electron 479.9999937 magnetization augmentation part 17.5370242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4896 1.0444 1.9348 free energy = -0.639899556597E+03 energy without entropy= -0.639899556597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.9946196E-03 (-0.8123803E-03) number of electron 479.9999937 magnetization augmentation part 17.5369883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 2.2263 1.0548 0.7439 free energy = -0.639898561977E+03 energy without entropy= -0.639898561977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1996694E-03 (-0.1827656E-03) number of electron 479.9999937 magnetization augmentation part 17.5361121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3102 2.3939 1.0323 1.0323 0.7823 free energy = -0.639898761647E+03 energy without entropy= -0.639898761647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.2672073E-04 (-0.2134045E-04) number of electron 479.9999937 magnetization augmentation part 17.5361121 magnetization free energy = -0.639898734926E+03 energy without entropy= -0.639898734926E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1663 2 -40.1663 3 -39.2675 4 -39.2675 5 -38.5677 6 -38.5677 7 -42.3755 8 -42.3755 9 -43.3269 10 -43.3269 11 -42.1286 12 -42.1286 13 -97.2547 14 -97.2547 15 -97.5071 16 -97.5071 17 -96.0383 18 -96.0383 19 -97.5869 20 -97.5869 21 -96.1241 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----------------------------------------------------------------------------------------------- -.857E+01 -.696E-10 -.681E+02 -.274E-12 -.142E-13 -.166E-11 0.860E+01 0.000E+00 0.685E+02 -.155E+00 0.942E-11 -.515E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.93412 2.33177 3.86265 -0.014233 -0.028124 -0.022796 11.99362 7.21923 3.86265 -0.014233 0.028124 -0.022796 1.29691 7.15322 6.52217 -0.040051 0.049444 0.042000 9.35641 2.39778 6.52217 -0.040051 -0.049444 0.042000 1.42992 7.17559 10.71804 -0.028248 0.014899 0.082857 9.48942 2.37541 10.71804 -0.028248 -0.014899 0.082857 4.10546 2.44014 8.63301 0.001035 -0.057399 0.122442 12.16496 7.11086 8.63301 0.001035 0.057399 0.122442 6.74184 7.20433 5.06347 -0.057462 -0.009948 0.304462 14.80134 2.34667 5.06347 -0.057462 0.009948 0.304462 6.77109 7.13068 12.18552 -0.004233 -0.041778 -0.055554 14.83059 2.42032 12.18552 -0.004233 0.041778 -0.055554 11.91254 2.35794 8.45544 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-0.008988 -0.027317 0.041163 1.29251 1.43278 5.11999 -0.008988 0.027317 0.041163 9.38009 6.53616 5.43187 -0.024631 0.035469 -0.012118 1.32059 3.01484 5.43187 -0.024631 -0.035469 -0.012118 9.42058 7.81859 11.93428 0.055787 -0.011298 -0.003471 1.36108 1.73241 11.93428 0.055787 0.011298 -0.003471 7.22090 5.15291 6.76522 -0.020680 0.004334 -0.042511 15.28040 4.39809 6.76522 -0.020680 -0.004334 -0.042511 7.20936 9.09945 10.48376 0.005384 0.051807 -0.014069 15.26886 0.45155 10.48376 0.005384 -0.051807 -0.014069 6.71992 4.43169 5.44703 0.049389 -0.012741 0.000153 14.77942 5.11931 5.44703 0.049389 0.012741 0.000153 6.64991 0.37902 11.70275 0.042139 -0.030343 -0.019408 14.70941 9.17198 11.70275 0.042139 0.030343 -0.019408 ----------------------------------------------------------------------------------- total drift: -0.128321 -0.000000 -0.111845 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.2544961083 eV energy without entropy= -647.2544961083 energy(sigma->0) = -647.25449611 d Force = 0.3352060E-01[ 0.165E-01, 0.505E-01] d Energy = 0.3465214E-01-0.113E-02 d Force =-0.1576801E+03[-0.157E+03,-0.158E+03] d Ewald =-0.1576804E+03 0.291E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1270094E-01 (-0.5924655E+00) number of electron 479.9999959 magnetization augmentation part 17.5347719 magnetization free energy = -0.639886060709E+03 energy without entropy= -0.639886060709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1329908E-01 (-0.1451205E-01) number of electron 479.9999959 magnetization augmentation part 17.5345993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8061 0.8061 free energy = -0.639899359786E+03 energy without entropy= -0.639899359786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4980033E-03 (-0.1939902E-03) number of electron 479.9999959 magnetization augmentation part 17.5344354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 1.0393 1.9585 free energy = -0.639898861782E+03 energy without entropy= -0.639898861782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2069678E-03 (-0.2023941E-03) number of electron 479.9999959 magnetization augmentation part 17.5348584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3362 2.2203 1.0564 0.7320 free energy = -0.639898654814E+03 energy without entropy= -0.639898654814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5476994E-04 (-0.4593010E-04) number of electron 479.9999959 magnetization augmentation part 17.5348584 magnetization free energy = -0.639898709584E+03 energy without entropy= -0.639898709584E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1753 2 -40.1753 3 -39.2652 4 -39.2652 5 -38.5636 6 -38.5636 7 -42.3621 8 -42.3621 9 -43.3172 10 -43.3172 11 -42.1171 12 -42.1171 13 -97.2454 14 -97.2454 15 -97.5147 16 -97.5147 17 -96.0317 18 -96.0317 19 -97.5940 20 -97.5940 21 -96.1164 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----------------------------------------------------------------------------------------------- -.109E+02 0.100E-09 -.675E+02 0.417E-12 0.256E-12 0.398E-12 0.109E+02 0.000E+00 0.679E+02 -.112E+00 -.100E-10 -.391E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.93263 2.33156 3.86820 -0.008602 -0.023574 -0.019940 11.99213 7.21944 3.86820 -0.008602 0.023574 -0.019940 1.29309 7.15342 6.52657 -0.035129 0.052566 0.039439 9.35259 2.39758 6.52657 -0.035129 -0.052566 0.039439 1.42998 7.17550 10.71704 -0.028168 0.016647 0.081238 9.48948 2.37550 10.71704 -0.028168 -0.016647 0.081238 4.10337 2.44064 8.62951 0.011193 -0.055336 0.151871 12.16287 7.11036 8.62951 0.011193 0.055336 0.151871 6.74203 7.20611 5.06063 -0.072661 -0.012895 0.349392 14.80153 2.34489 5.06063 -0.072661 0.012895 0.349392 6.77066 7.12954 12.18462 -0.003784 -0.040732 -0.045656 14.83016 2.42146 12.18462 -0.003784 0.040732 -0.045656 11.91470 2.35741 8.45433 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0.002279 6.41315 5.26437 14.01631 -0.041329 -0.024399 0.101811 14.47265 4.28663 14.01631 -0.041329 0.024399 0.101811 6.73153 8.90501 3.09355 0.102851 0.037703 -0.111925 14.79103 0.64599 3.09355 0.102851 -0.037703 -0.111925 6.77377 4.36772 12.77262 0.006524 0.038481 0.018964 14.83327 5.18328 12.77262 0.006524 -0.038481 0.018964 6.85087 0.43227 4.25055 -0.004267 -0.061300 0.038326 14.91037 9.11873 4.25055 -0.004267 0.061300 0.038326 5.53216 6.45852 9.87675 0.054312 -0.008419 -0.006330 13.59166 3.09248 9.87675 0.054312 0.008419 -0.006330 5.56916 7.83193 7.40079 -0.004009 -0.009677 -0.065708 13.62866 1.71907 7.40079 -0.004009 0.009677 -0.065708 6.95758 5.74356 9.79483 -0.041190 0.030640 0.008248 15.01708 3.80744 9.79483 -0.041190 -0.030640 0.008248 6.98032 8.59163 7.44951 -0.058107 -0.060755 -0.149196 15.03982 0.95937 7.44951 -0.058107 0.060755 -0.149196 9.39304 6.24174 12.15427 0.016141 -0.008587 -0.016873 1.33354 3.30926 12.15427 0.016141 0.008587 -0.016873 9.35458 8.12260 5.11781 -0.089451 -0.143481 0.046777 1.29508 1.42840 5.11781 -0.089451 0.143481 0.046777 9.37798 6.53813 5.43069 -0.020352 0.027363 -0.003569 1.31848 3.01287 5.43069 -0.020352 -0.027363 -0.003569 9.42101 7.81757 11.93649 0.062425 -0.010308 -0.008367 1.36151 1.73343 11.93649 0.062425 0.010308 -0.008367 7.22367 5.15497 6.76374 -0.033797 -0.001299 -0.057822 15.28317 4.39603 6.76374 -0.033797 0.001299 -0.057822 7.21256 9.09906 10.48448 -0.028279 0.044778 0.047015 15.27206 0.45194 10.48448 -0.028279 -0.044778 0.047015 6.72524 4.43362 5.44229 0.052074 0.005247 0.021824 14.78474 5.11738 5.44229 0.052074 -0.005247 0.021824 6.65267 0.37858 11.70542 0.043637 -0.067151 -0.035738 14.71217 9.17242 11.70542 0.043637 0.067151 -0.035738 ----------------------------------------------------------------------------------- total drift: -0.118240 0.000000 -0.042437 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.2580472886 eV energy without entropy= -647.2580472886 energy(sigma->0) = -647.25804729 d Force = 0.3612770E-02[-0.800E-03, 0.803E-02] d Energy = 0.3551180E-02 0.616E-04 d Force =-0.7645537E+02[-0.764E+02,-0.765E+02] d Ewald =-0.7645538E+02 0.116E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3227146E-02 (-0.9337426E+00) number of electron 479.9999975 magnetization augmentation part 17.5373914 magnetization free energy = -0.639895427668E+03 energy without entropy= -0.639895427668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2039921E-01 (-0.2242300E-01) number of electron 479.9999975 magnetization augmentation part 17.5377268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8148 0.8148 free energy = -0.639915826876E+03 energy without entropy= -0.639915826876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8650223E-03 (-0.2874763E-03) number of electron 479.9999975 magnetization augmentation part 17.5373336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5388 1.0343 2.0434 free energy = -0.639914961854E+03 energy without entropy= -0.639914961854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3141326E-03 (-0.3551952E-03) number of electron 479.9999975 magnetization augmentation part 17.5378703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3160 2.1897 1.0505 0.7077 free energy = -0.639914647721E+03 energy without entropy= -0.639914647721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6622615E-04 (-0.7169210E-04) number of electron 479.9999975 magnetization augmentation part 17.5378703 magnetization free energy = -0.639914713947E+03 energy without entropy= -0.639914713947E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1824 2 -40.1824 3 -39.2634 4 -39.2634 5 -38.5605 6 -38.5605 7 -42.3495 8 -42.3495 9 -43.3099 10 -43.3099 11 -42.1108 12 -42.1108 13 -97.2430 14 -97.2430 15 -97.5210 16 -97.5210 17 -96.0300 18 -96.0300 19 -97.5990 20 -97.5990 21 -96.1110 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----------------------------------------------------------------------------------------------- -.140E+02 -.776E-10 -.668E+02 0.941E-13 -.156E-12 -.296E-11 0.140E+02 0.000E+00 0.669E+02 -.641E-01 0.479E-11 -.267E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.93079 2.33109 3.87453 -0.006411 -0.022202 -0.016717 11.99029 7.21991 3.87453 -0.006411 0.022202 -0.016717 1.28825 7.15418 6.53214 -0.034924 0.053960 0.036553 9.34775 2.39682 6.53214 -0.034924 -0.053960 0.036553 1.42978 7.17556 10.71669 -0.029349 0.015848 0.077997 9.48928 2.37544 10.71669 -0.029349 -0.015848 0.077997 4.10102 2.44068 8.62694 0.015762 -0.048962 0.161949 12.16052 7.11032 8.62694 0.015762 0.048962 0.161949 6.74152 7.20807 5.06082 -0.077862 -0.003781 0.354628 14.80102 2.34293 5.06082 -0.077862 0.003781 0.354628 6.77011 7.12779 12.18310 -0.001140 -0.033820 -0.031908 14.82961 2.42321 12.18310 -0.001140 0.033820 -0.031908 11.91739 2.35703 8.45316 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8.49733 -0.113094 -0.055406 -0.027992 6.16181 2.33224 8.37116 0.121100 -0.023112 -0.038577 14.22131 7.21876 8.37116 0.121100 0.023112 -0.038577 4.13660 4.22988 7.58557 -0.079568 -0.022886 -0.107102 12.19610 5.32112 7.58557 -0.079568 0.022886 -0.107102 4.09676 0.59100 9.52132 0.000615 0.100067 -0.028436 12.15626 8.96000 9.52132 0.000615 -0.100067 -0.028436 4.23348 1.59456 6.57301 -0.079431 0.148183 0.196423 12.29298 7.95644 6.57301 -0.079431 -0.148183 0.196423 4.36958 3.39997 10.39705 0.019062 -0.027544 -0.031043 12.42908 6.15103 10.39705 0.019062 0.027544 -0.031043 7.21304 6.39055 3.09561 0.182704 -0.198369 -0.040320 15.27254 3.16045 3.09561 0.182704 0.198369 -0.040320 7.19263 7.97860 14.08901 0.193004 0.021490 0.115619 15.25213 1.57240 14.08901 0.193004 -0.021490 0.115619 4.77626 6.98485 4.47135 0.056813 -0.001970 -0.033654 12.83576 2.56615 4.47135 0.056813 0.001970 -0.033654 4.76692 7.29096 12.64365 0.026822 -0.012906 0.039198 12.82642 2.26004 12.64365 0.026822 0.012906 0.039198 6.70152 9.01704 4.05300 -0.051009 0.073131 -0.088591 14.76102 0.53396 4.05300 -0.051009 -0.073131 -0.088591 6.80096 5.29777 13.13131 -0.010907 -0.052490 -0.044269 14.86046 4.25323 13.13131 -0.010907 0.052490 -0.044269 6.32972 8.14002 6.84022 0.007589 -0.061146 -0.044800 14.38922 1.41098 6.84022 0.007589 0.061146 -0.044800 6.40023 6.35760 10.32658 -0.011272 -0.005790 -0.024027 14.45973 3.19340 10.32658 -0.011272 0.005790 -0.024027 8.81189 7.29372 5.13306 0.151994 0.231719 0.009320 0.75239 2.25728 5.13306 0.151994 -0.231719 0.009320 8.82681 7.02287 11.93298 -0.043939 0.010711 0.028520 0.76731 2.52813 11.93298 -0.043939 -0.010711 0.028520 6.82430 5.32302 5.86493 0.009398 0.030462 -0.028057 14.88380 4.22798 5.86493 0.009398 -0.030462 -0.028057 6.78671 9.00188 11.36462 0.032725 0.087447 -0.115565 14.84621 0.54912 11.36462 0.032725 -0.087447 -0.115565 9.54663 6.35103 8.59195 0.051286 0.047675 -0.018133 1.48713 3.19997 8.59195 0.051286 -0.047675 -0.018133 9.57407 7.93856 8.69508 0.055923 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10.98129 -0.046936 -0.023666 -0.039173 5.19882 1.51930 6.43983 0.075191 -0.073663 0.000120 13.25832 8.03170 6.43983 0.075191 0.073663 0.000120 0.06940 1.29350 14.09628 -0.031895 0.022402 -0.049241 8.12890 8.25750 14.09628 -0.031895 -0.022402 -0.049241 0.04488 3.55414 3.20205 -0.107733 -0.073149 0.051058 8.10438 5.99686 3.20205 -0.107733 0.073149 0.051058 6.63955 5.65871 2.81215 -0.077738 -0.019304 0.001354 14.69905 3.89229 2.81215 -0.077738 0.019304 0.001354 6.67636 8.75866 14.34744 -0.101231 0.106543 -0.009631 14.73586 0.79234 14.34744 -0.101231 -0.106543 -0.009631 12.22680 3.32680 4.64352 -0.037061 0.021814 0.046163 4.16730 6.22420 4.64352 -0.037061 -0.021814 0.046163 12.24028 1.46813 12.53747 -0.014300 -0.061071 -0.027674 4.18078 8.08287 12.53747 -0.014300 0.061071 -0.027674 4.16264 6.50350 12.65017 -0.024634 -0.050723 -0.009574 12.22214 3.04750 12.65017 -0.024634 0.050723 -0.009574 4.19566 7.78336 4.47120 -0.085133 0.048664 0.006860 12.25516 1.76764 4.47120 -0.085133 -0.048664 0.006860 6.41229 5.26007 14.01770 -0.019486 -0.013644 0.050579 14.47179 4.29093 14.01770 -0.019486 0.013644 0.050579 6.74477 8.90893 3.09081 0.096283 0.023027 -0.067144 14.80427 0.64207 3.09081 0.096283 -0.023027 -0.067144 6.77067 4.36549 12.77280 0.009740 0.018675 0.003725 14.83017 5.18551 12.77280 0.009740 -0.018675 0.003725 6.85135 0.43346 4.24641 -0.001895 -0.013137 0.069646 14.91085 9.11754 4.24641 -0.001895 0.013137 0.069646 5.53365 6.46161 9.87857 0.028477 -0.008086 -0.026049 13.59315 3.08939 9.87857 0.028477 0.008086 -0.026049 5.56820 7.83019 7.40193 0.018839 0.000592 -0.071524 13.62770 1.72081 7.40193 0.018839 -0.000592 -0.071524 6.95720 5.74420 9.79457 -0.026908 0.013926 -0.008084 15.01670 3.80680 9.79457 -0.026908 -0.013926 -0.008084 6.98122 8.58865 7.44793 -0.024421 -0.034103 -0.097356 15.04072 0.96235 7.44793 -0.024421 0.034103 -0.097356 9.39466 6.24044 12.15828 0.008075 -0.003905 -0.022603 1.33516 3.31056 12.15828 0.008075 0.003905 -0.022603 9.35668 8.12630 5.11572 -0.083923 -0.129623 0.055566 1.29718 1.42470 5.11572 -0.083923 0.129623 0.055566 9.37528 6.54072 5.42927 -0.034379 0.056575 -0.007191 1.31578 3.01028 5.42927 -0.034379 -0.056575 -0.007191 9.42216 7.81627 11.93900 0.050145 -0.024779 -0.013670 1.36266 1.73473 11.93900 0.050145 0.024779 -0.013670 7.22657 5.15738 6.76142 -0.042268 -0.005198 -0.056207 15.28607 4.39362 6.76142 -0.042268 0.005198 -0.056207 7.21603 9.09906 10.48580 -0.038282 0.044344 0.057780 15.27553 0.45194 10.48580 -0.038282 -0.044344 0.057780 6.73201 4.43594 5.43694 0.052858 0.043971 0.047985 14.79151 5.11506 5.43694 0.052858 -0.043971 0.047985 6.65635 0.37739 11.70819 0.039036 -0.068997 -0.041442 14.71585 9.17361 11.70819 0.039036 0.068997 -0.041442 ----------------------------------------------------------------------------------- total drift: -0.047664 -0.000000 -0.127156 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.2788718792 eV energy without entropy= -647.2788718792 energy(sigma->0) = -647.27887188 d Force = 0.2074575E-01[ 0.171E-01, 0.244E-01] d Energy = 0.2082459E-01-0.788E-04 d Force =-0.9125649E+02[-0.912E+02,-0.914E+02] d Ewald =-0.9125640E+02-0.820E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020825 1 .order -0.020746 -0.024432 -0.017059 (g-gl).g = 0.150E+00 g.g = 0.121E+00 gl.gl = 0.144E+00 g(Force) = 0.121E+00 g(Stress)= 0.000E+00 ortho =-0.430E-02 gamma = 1.04210 trial = 0.20976 opt step = 0.69512 (harmonic = 0.69512) maximal distance =0.04388485 next E = -647.298530 (d E = -0.04048) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.9474649E-01 (-0.4999202E+01) number of electron 479.9999947 magnetization augmentation part 17.5445078 magnetization free energy = -0.639819901228E+03 energy without entropy= -0.639819901228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1099168E+00 (-0.1199176E+00) number of electron 479.9999947 magnetization augmentation part 17.5473794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8079 0.8079 free energy = -0.639929818038E+03 energy without entropy= -0.639929818038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4762148E-02 (-0.1563592E-02) number of electron 479.9999947 magnetization augmentation part 17.5440728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5210 1.0363 2.0056 free energy = -0.639925055890E+03 energy without entropy= -0.639925055890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2028915E-02 (-0.1841783E-02) number of electron 479.9999947 magnetization augmentation part 17.5424670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3246 2.1791 1.0575 0.7374 free energy = -0.639923026975E+03 energy without entropy= -0.639923026975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3500788E-03 (-0.3730971E-03) number of electron 479.9999947 magnetization augmentation part 17.5417531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3198 2.3772 1.0678 1.0678 0.7666 free energy = -0.639923377053E+03 energy without entropy= -0.639923377053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1788285E-04 (-0.4858866E-04) number of electron 479.9999947 magnetization augmentation part 17.5417531 magnetization free energy = -0.639923359171E+03 energy without entropy= -0.639923359171E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1967 2 -40.1967 3 -39.2599 4 -39.2599 5 -38.5561 6 -38.5561 7 -42.3225 8 -42.3225 9 -43.2929 10 -43.2929 11 -42.1003 12 -42.1003 13 -97.2392 14 -97.2392 15 -97.5348 16 -97.5348 17 -96.0296 18 -96.0296 19 -97.6090 20 -97.6090 21 -96.1008 22 -96.1008 23 -97.5361 24 -97.5361 25 -96.2118 26 -96.2118 27 -97.2636 28 -97.2636 29 -97.3682 30 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0.211E+02 0.000E+00 0.653E+02 -.774E-01 -.100E-10 -.373E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.92653 2.32999 3.88918 0.006946 -0.014844 -0.019347 11.98603 7.22101 3.88918 0.006946 0.014844 -0.019347 1.27705 7.15595 6.54502 -0.034149 0.056317 0.039279 9.33655 2.39505 6.54502 -0.034149 -0.056317 0.039279 1.42930 7.17571 10.71588 -0.034895 0.015098 0.071265 9.48880 2.37529 10.71588 -0.034895 -0.015098 0.071265 4.09559 2.44077 8.62098 0.025786 -0.035018 0.182131 12.15509 7.11023 8.62098 0.025786 0.035018 0.182131 6.74033 7.21260 5.06127 -0.084453 0.011674 0.369857 14.79983 2.33840 5.06127 -0.084453 -0.011674 0.369857 6.76884 7.12373 12.17959 0.007806 -0.014324 0.003285 14.82834 2.42727 12.17959 0.007806 0.014324 0.003285 11.92361 2.35614 8.45044 -0.010845 0.023119 0.022410 3.86411 7.19486 8.45044 -0.010845 -0.023119 0.022410 2.58203 9.28117 4.70514 0.057412 0.050847 -0.053120 10.64153 0.26983 4.70514 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-0.125852 -0.017661 9.42480 7.81325 11.94480 0.021318 -0.059156 -0.027109 1.36530 1.73775 11.94480 0.021318 0.059156 -0.027109 7.23330 5.16295 6.75605 -0.063936 -0.012525 -0.059854 15.29280 4.38805 6.75605 -0.063936 0.012525 -0.059854 7.22407 9.09906 10.48885 -0.062391 0.042884 0.083560 15.28357 0.45194 10.48885 -0.062391 -0.042884 0.083560 6.74769 4.44132 5.42455 0.053187 0.143303 0.110304 14.80719 5.10968 5.42455 0.053187 -0.143303 0.110304 6.66486 0.37463 11.71461 0.028997 -0.077368 -0.057607 14.72436 9.17637 11.71461 0.028997 0.077368 -0.057607 ----------------------------------------------------------------------------------- total drift: 0.112435 0.000000 -0.061116 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.2987372824 eV energy without entropy= -647.2987372824 energy(sigma->0) = -647.29873728 d Force = 0.1996570E-01[ 0.458E-03, 0.395E-01] d Energy = 0.1986540E-01 0.100E-03 d Force =-0.2103996E+03[-0.210E+03,-0.211E+03] d Ewald =-0.2103978E+03-0.177E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1830074E-02 (-0.1032973E+01) number of electron 479.9999931 magnetization augmentation part 17.5483185 magnetization free energy = -0.639921546979E+03 energy without entropy= -0.639921546979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2247354E-01 (-0.2513556E-01) number of electron 479.9999931 magnetization augmentation part 17.5489770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8125 0.8125 free energy = -0.639944020516E+03 energy without entropy= -0.639944020516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1209799E-02 (-0.3592724E-03) number of electron 479.9999931 magnetization augmentation part 17.5484439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4956 1.0515 1.9397 free energy = -0.639942810716E+03 energy without entropy= -0.639942810716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4405249E-03 (-0.4130816E-03) number of electron 479.9999931 magnetization augmentation part 17.5485962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3255 2.1442 1.0548 0.7776 free energy = -0.639942370192E+03 energy without entropy= -0.639942370192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9588011E-04 (-0.7973226E-04) number of electron 479.9999931 magnetization augmentation part 17.5485962 magnetization free energy = -0.639942466072E+03 energy without entropy= -0.639942466072E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1981 2 -40.1981 3 -39.2608 4 -39.2608 5 -38.5606 6 -38.5606 7 -42.3146 8 -42.3146 9 -43.2857 10 -43.2857 11 -42.1066 12 -42.1066 13 -97.2352 14 -97.2352 15 -97.5378 16 -97.5378 17 -96.0329 18 -96.0329 19 -97.6070 20 -97.6070 21 -96.1182 22 -96.1182 23 -97.5309 24 -97.5309 25 -96.2214 26 -96.2214 27 -97.2601 28 -97.2601 29 -97.3724 30 -97.3724 31 -78.5714 32 -78.5714 33 -78.7222 34 -78.7222 35 -78.6518 36 -78.6518 37 -78.1695 38 -78.1695 39 -79.3456 40 -79.3456 41 -77.8016 42 -77.8016 43 -80.4315 44 -80.4315 45 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0.00000 287 3.6157 0.00000 288 3.6184 0.00000 289 3.6338 0.00000 290 3.6452 0.00000 291 3.6673 0.00000 292 3.6981 0.00000 293 3.7438 0.00000 294 3.7903 0.00000 295 3.7907 0.00000 296 3.8004 0.00000 297 3.8895 0.00000 298 3.8965 0.00000 299 3.9173 0.00000 300 3.9421 0.00000 301 3.9862 0.00000 302 4.0197 0.00000 303 4.0393 0.00000 304 4.0683 0.00000 305 4.1168 0.00000 306 4.1183 0.00000 307 4.1206 0.00000 308 4.1677 0.00000 309 4.1701 0.00000 310 4.2000 0.00000 311 4.2163 0.00000 312 4.2569 0.00000 313 4.2609 0.00000 314 4.2932 0.00000 315 4.3314 0.00000 316 4.3342 0.00000 317 4.3948 0.00000 318 4.4275 0.00000 319 4.4403 0.00000 320 4.4788 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.9230 2.00000 2 -32.9230 2.00000 3 -31.9791 2.00000 4 -31.9791 2.00000 5 -31.2758 2.00000 6 -31.2758 2.00000 7 -25.1519 2.00000 8 -25.1519 2.00000 9 -24.4612 2.00000 10 -24.4611 2.00000 11 -24.0854 2.00000 12 -24.0850 2.00000 13 -24.0039 2.00000 14 -24.0037 2.00000 15 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-0.107539 14.38949 1.42189 6.84288 0.004103 0.028415 -0.107539 6.40817 6.36846 10.32259 -0.016802 0.003380 0.015306 14.46767 3.18254 10.32259 -0.016802 -0.003380 0.015306 8.81153 7.31471 5.13574 -0.019919 -0.005567 0.015942 0.75203 2.23629 5.13574 -0.019919 0.005567 0.015942 8.83021 7.01717 11.94042 -0.001635 0.018398 0.035285 0.77071 2.53383 11.94042 -0.001635 -0.018398 0.035285 6.82340 5.32941 5.86077 0.026396 0.002461 -0.002465 14.88290 4.22159 5.86077 0.026396 -0.002461 -0.002465 6.78527 9.00099 11.36143 -0.002681 0.006809 -0.016044 14.84477 0.55001 11.36143 -0.002681 -0.006809 -0.016044 9.53992 6.34799 8.59321 -0.022981 -0.041381 -0.010371 1.48042 3.20301 8.59321 -0.022981 0.041381 -0.010371 9.57136 7.93403 8.69374 0.012523 0.001716 0.002101 1.51186 1.61697 8.69374 0.012523 -0.001716 0.002101 6.70126 3.14064 8.48391 0.058160 0.008285 0.022161 14.76076 6.41036 8.48391 0.058160 -0.008285 0.022161 6.73095 1.56693 8.62988 -0.007996 -0.001195 0.033757 14.79045 7.98407 8.62988 -0.007996 0.001195 0.033757 11.72932 5.22895 6.71448 -0.047576 0.028994 -0.041636 3.66982 4.32205 6.71448 -0.047576 -0.028994 -0.041636 11.78233 9.02352 10.44046 -0.023155 0.027999 -0.034029 3.72283 0.52748 10.44046 -0.023155 -0.027999 -0.034029 4.06465 5.12704 7.99078 0.046367 -0.018954 0.050275 12.12415 4.42396 7.99078 0.046367 0.018954 0.050275 4.04299 9.23335 9.14605 -0.005185 0.062002 -0.012810 12.10249 0.31765 9.14605 -0.005185 -0.062002 -0.012810 11.81230 5.65060 10.99789 0.050202 0.036493 -0.019554 3.75280 3.90040 10.99789 0.050202 -0.036493 -0.019554 11.86885 8.79123 6.27746 0.023082 -0.039924 0.021794 3.80935 0.75977 6.27746 0.023082 0.039924 0.021794 5.10567 3.06076 10.97185 -0.012243 0.005075 0.017827 13.16517 6.49024 10.97185 -0.012243 -0.005075 0.017827 5.20688 1.51029 6.45161 -0.086816 -0.028684 0.054598 13.26638 8.04071 6.45161 -0.086816 0.028684 0.054598 0.07731 1.27565 14.06337 0.053823 -0.055501 -0.033386 8.13681 8.27535 14.06337 0.053823 0.055501 -0.033386 0.05203 3.58132 3.24210 0.102376 0.085003 0.071400 8.11153 5.96968 3.24210 0.102376 -0.085003 0.071400 6.64152 5.66012 2.82963 -0.045943 -0.067578 0.001234 14.70102 3.89088 2.82963 -0.045943 0.067578 0.001234 6.67704 8.77010 14.33366 0.027189 0.002010 -0.049935 14.73654 0.78090 14.33366 0.027189 -0.002010 -0.049935 12.22383 3.32836 4.65447 -0.011853 -0.010745 0.047640 4.16433 6.22264 4.65447 -0.011853 0.010745 0.047640 12.23637 1.46844 12.53315 0.014481 -0.040425 -0.023949 4.17687 8.08256 12.53315 0.014481 0.040425 -0.023949 4.15730 6.50347 12.64526 -0.002763 -0.039240 0.000932 12.21680 3.04753 12.64526 -0.002763 0.039240 0.000932 4.18859 7.78104 4.46718 -0.042064 0.000810 0.016938 12.24809 1.76996 4.46718 -0.042064 -0.000810 0.016938 6.40988 5.24612 14.02125 -0.006649 0.012194 0.010128 14.46938 4.30488 14.02125 -0.006649 -0.012194 0.010128 6.78925 8.92172 3.08355 0.079611 -0.035194 -0.073473 14.84875 0.62928 3.08355 0.079611 0.035194 -0.073473 6.76071 4.35770 12.77287 0.016584 -0.012707 -0.026368 14.82021 5.19330 12.77287 0.016584 0.012707 -0.026368 6.85295 0.43873 4.23494 -0.021567 0.014845 0.122497 14.91245 9.11227 4.23494 -0.021567 -0.014845 0.122497 5.53813 6.47167 9.88351 -0.013958 -0.006689 -0.063221 13.59763 3.07933 9.88351 -0.013958 0.006689 -0.063221 5.56609 7.82480 7.40440 0.013643 -0.000126 -0.047785 13.62559 1.72620 7.40440 0.013643 0.000126 -0.047785 6.95601 5.74599 9.79303 -0.001289 -0.010147 -0.033859 15.01551 3.80501 9.79303 -0.001289 0.010147 -0.033859 6.98502 8.57931 7.44307 -0.012377 -0.013945 -0.033165 15.04452 0.97169 7.44307 -0.012377 0.013945 -0.033165 9.39984 6.23627 12.17091 -0.020928 0.011890 -0.042938 1.34034 3.31473 12.17091 -0.020928 -0.011890 -0.042938 9.36256 8.13700 5.10994 0.037691 0.054184 0.079213 1.30306 1.41400 5.10994 0.037691 -0.054184 0.079213 9.36546 6.55111 5.42434 -0.022154 0.095852 0.004237 1.30596 2.99989 5.42434 -0.022154 -0.095852 0.004237 9.42623 7.81110 11.94684 0.023485 -0.046478 -0.033308 1.36673 1.73990 11.94684 0.023485 0.046478 -0.033308 7.23518 5.16511 6.75291 -0.062594 -0.018673 -0.037716 15.29468 4.38589 6.75291 -0.062594 0.018673 -0.037716 7.22653 9.09970 10.49138 0.000545 0.059875 -0.050438 15.28603 0.45130 10.49138 0.000545 -0.059875 -0.050438 6.75509 4.44571 5.42097 0.036520 0.047912 0.060117 14.81459 5.10529 5.42097 0.036520 -0.047912 0.060117 6.66888 0.37232 11.71646 0.018655 -0.021473 -0.046302 14.72838 9.17868 11.71646 0.018655 0.021473 -0.046302 ----------------------------------------------------------------------------------- total drift: 0.149984 0.000000 -0.053135 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.3232292903 eV energy without entropy= -647.3232292903 energy(sigma->0) = -647.32322929 d Force = 0.2434853E-01[ 0.139E-01, 0.348E-01] d Energy = 0.2449201E-01-0.143E-03 d Force =-0.7419509E+02[-0.741E+02,-0.743E+02] d Ewald =-0.7419534E+02 0.249E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024492 1 .order -0.024349 -0.034815 -0.013883 (g-gl).g = 0.806E-01 g.g = 0.113E+00 gl.gl = 0.121E+00 g(Force) = 0.113E+00 g(Stress)= 0.000E+00 ortho = 0.944E-03 gamma = 0.66633 trial = 0.30683 opt step = 0.51033 (harmonic = 0.51033) maximal distance =0.02302338 next E = -647.327689 (d E = -0.02895) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.8161995E-02 (-0.4538454E+00) number of electron 479.9999925 magnetization augmentation part 17.5517736 magnetization free energy = -0.639934208196E+03 energy without entropy= -0.639934208196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9894054E-02 (-0.1110644E-01) number of electron 479.9999925 magnetization augmentation part 17.5521493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8203 0.8203 free energy = -0.639944102250E+03 energy without entropy= -0.639944102250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5209671E-03 (-0.1573590E-03) number of electron 479.9999925 magnetization augmentation part 17.5520621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 1.0465 1.9658 free energy = -0.639943581283E+03 energy without entropy= -0.639943581283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1527337E-03 (-0.1858102E-03) number of electron 479.9999925 magnetization augmentation part 17.5522641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3190 2.1390 1.0457 0.7724 free energy = -0.639943428549E+03 energy without entropy= -0.639943428549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4237394E-04 (-0.3471525E-04) number of electron 479.9999925 magnetization augmentation part 17.5522641 magnetization free energy = -0.639943470923E+03 energy without entropy= -0.639943470923E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1971 2 -40.1971 3 -39.2618 4 -39.2618 5 -38.5673 6 -38.5673 7 -42.3113 8 -42.3113 9 -43.2796 10 -43.2796 11 -42.1143 12 -42.1143 13 -97.2345 14 -97.2345 15 -97.5386 16 -97.5386 17 -96.0388 18 -96.0388 19 -97.6044 20 -97.6044 21 -96.1327 22 -96.1327 23 -97.5259 24 -97.5259 25 -96.2315 26 -96.2315 27 -97.2603 28 -97.2603 29 -97.3763 30 -97.3763 31 -78.5694 32 -78.5694 33 -78.7310 34 -78.7310 35 -78.6436 36 -78.6436 37 -78.1738 38 -78.1738 39 -79.3442 40 -79.3442 41 -77.8141 42 -77.8141 43 -80.4163 44 -80.4163 45 -79.2164 46 -79.2164 47 -79.3361 48 -79.3361 49 -78.0405 50 -78.0405 51 -79.8151 52 -79.8151 53 -78.4093 54 -78.4093 55 -78.9284 56 -78.9284 57 -78.5382 58 -78.5382 59 -79.5236 60 -79.5236 61 -78.0108 62 -78.0108 63 -79.1043 64 -79.1043 65 -78.1715 66 -78.1715 67 -42.0907 68 -42.0907 69 -42.0186 70 -42.0186 71 -42.2313 72 -42.2313 73 -42.2372 74 -42.2372 75 -42.2854 76 -42.2854 77 -41.2074 78 -41.2074 79 -42.0583 80 -42.0583 81 -41.8471 82 -41.8471 83 -40.9567 84 -40.9567 85 -42.7721 86 -42.7721 87 -41.0850 88 -41.0850 89 -42.9966 90 -42.9966 91 -42.9589 92 -42.9589 93 -44.1119 94 -44.1119 95 -44.2947 96 -44.2947 97 -43.0792 98 -43.0792 99 -42.7023 100 -42.7023 101 -41.3409 102 -41.3409 103 -41.3257 104 -41.3257 105 -42.7092 106 -42.7092 107 -42.5151 108 -42.5151 109 -43.9126 110 -43.9126 111 -41.4209 112 -41.4209 113 -42.8623 114 -42.8623 115 -42.1466 116 -42.1466 117 -42.1929 118 -42.1929 119 -42.0324 120 -42.0324 121 -42.1443 122 -42.1443 123 -41.2493 124 -41.2493 125 -42.8918 126 -42.8918 127 -43.0220 128 -43.0220 129 -41.3479 130 -41.3479 131 -42.3520 132 -42.3520 133 -41.8918 134 -41.8918 135 -42.6170 136 -42.6170 137 -41.4310 138 -41.4310 E-fermi : -3.3281 XC(G=0): -3.6661 alpha+bet : -2.6498 Fermi energy: -3.3281059979 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9220 2.00000 2 -32.9220 2.00000 3 -31.9801 2.00000 4 -31.9801 2.00000 5 -31.2825 2.00000 6 -31.2825 2.00000 7 -25.1323 2.00000 8 -25.1323 2.00000 9 -24.4565 2.00000 10 -24.4564 2.00000 11 -24.1010 2.00000 12 -24.1007 2.00000 13 -23.9988 2.00000 14 -23.9983 2.00000 15 -23.9208 2.00000 16 -23.9207 2.00000 17 -23.9137 2.00000 18 -23.9134 2.00000 19 -23.6743 2.00000 20 -23.6739 2.00000 21 -23.4406 2.00000 22 -23.4404 2.00000 23 -23.3886 2.00000 24 -23.3875 2.00000 25 -23.2998 2.00000 26 -23.2982 2.00000 27 -23.1855 2.00000 28 -23.1834 2.00000 29 -23.1649 2.00000 30 -23.1627 2.00000 31 -23.0285 2.00000 32 -23.0284 2.00000 33 -22.8080 2.00000 34 -22.8074 2.00000 35 -22.7455 2.00000 36 -22.7449 2.00000 37 -22.5730 2.00000 38 -22.5708 2.00000 39 -22.5293 2.00000 40 -22.5274 2.00000 41 -22.3323 2.00000 42 -22.3321 2.00000 43 -17.2781 2.00000 44 -17.2771 2.00000 45 -17.2212 2.00000 46 -17.2014 2.00000 47 -17.1290 2.00000 48 -17.1046 2.00000 49 -17.0027 2.00000 50 -17.0007 2.00000 51 -16.8935 2.00000 52 -16.8755 2.00000 53 -16.8362 2.00000 54 -16.8159 2.00000 55 -16.4413 2.00000 56 -16.4405 2.00000 57 -16.3004 2.00000 58 -16.2976 2.00000 59 -16.2877 2.00000 60 -16.2867 2.00000 61 -15.8392 2.00000 62 -15.8387 2.00000 63 -15.7207 2.00000 64 -15.7196 2.00000 65 -15.6481 2.00000 66 -15.6477 2.00000 67 -15.4653 2.00000 68 -15.4641 2.00000 69 -15.4344 2.00000 70 -15.4340 2.00000 71 -15.4290 2.00000 72 -15.4286 2.00000 73 -14.7584 2.00000 74 -14.7577 2.00000 75 -14.7381 2.00000 76 -14.7374 2.00000 77 -14.6959 2.00000 78 -14.6958 2.00000 79 -12.9518 2.00000 80 -12.9493 2.00000 81 -12.3047 2.00000 82 -12.3047 2.00000 83 -12.1602 2.00000 84 -12.1602 2.00000 85 -11.9269 2.00000 86 -11.9247 2.00000 87 -11.7587 2.00000 88 -11.7569 2.00000 89 -11.7273 2.00000 90 -11.7084 2.00000 91 -11.5558 2.00000 92 -11.5374 2.00000 93 -11.3923 2.00000 94 -11.3899 2.00000 95 -11.3506 2.00000 96 -11.3493 2.00000 97 -11.1691 2.00000 98 -11.1679 2.00000 99 -11.1209 2.00000 100 -11.1084 2.00000 101 -11.0604 2.00000 102 -11.0487 2.00000 103 -10.9075 2.00000 104 -10.9072 2.00000 105 -10.7205 2.00000 106 -10.6913 2.00000 107 -10.6040 2.00000 108 -10.6019 2.00000 109 -10.5389 2.00000 110 -10.4559 2.00000 111 -10.3008 2.00000 112 -10.2791 2.00000 113 -10.2457 2.00000 114 -10.2425 2.00000 115 -10.1873 2.00000 116 -10.1857 2.00000 117 -9.3909 2.00000 118 -9.3358 2.00000 119 -9.2870 2.00000 120 -9.2859 2.00000 121 -9.1985 2.00000 122 -9.1887 2.00000 123 -9.1606 2.00000 124 -9.1448 2.00000 125 -9.1289 2.00000 126 -8.9874 2.00000 127 -8.6798 2.00000 128 -8.5830 2.00000 129 -8.5150 2.00000 130 -8.5091 2.00000 131 -8.4721 2.00000 132 -8.3660 2.00000 133 -8.3088 2.00000 134 -8.3060 2.00000 135 -8.2811 2.00000 136 -8.2741 2.00000 137 -8.2044 2.00000 138 -8.1407 2.00000 139 -8.0298 2.00000 140 -8.0296 2.00000 141 -7.8738 2.00000 142 -7.8309 2.00000 143 -7.7352 2.00000 144 -7.7284 2.00000 145 -7.7120 2.00000 146 -7.6485 2.00000 147 -7.5533 2.00000 148 -7.5530 2.00000 149 -7.4620 2.00000 150 -7.3345 2.00000 151 -7.3159 2.00000 152 -7.3142 2.00000 153 -6.7142 2.00000 154 -6.6814 2.00000 155 -6.5369 2.00000 156 -6.5331 2.00000 157 -6.4794 2.00000 158 -6.4748 2.00000 159 -6.3798 2.00000 160 -6.3384 2.00000 161 -6.1490 2.00000 162 -6.1424 2.00000 163 -6.1328 2.00000 164 -6.0921 2.00000 165 -5.9370 2.00000 166 -5.9342 2.00000 167 -5.8808 2.00000 168 -5.8529 2.00000 169 -5.7224 2.00000 170 -5.6892 2.00000 171 -5.6524 2.00000 172 -5.6031 2.00000 173 -5.6015 2.00000 174 -5.5607 2.00000 175 -5.5607 2.00000 176 -5.5191 2.00000 177 -5.4713 2.00000 178 -5.4693 2.00000 179 -5.4254 2.00000 180 -5.4043 2.00000 181 -5.3734 2.00000 182 -5.3693 2.00000 183 -5.3607 2.00000 184 -5.3403 2.00000 185 -5.3042 2.00000 186 -5.3000 2.00000 187 -5.2847 2.00000 188 -5.2828 2.00000 189 -5.2637 2.00000 190 -5.2610 2.00000 191 -5.2393 2.00000 192 -5.2327 2.00000 193 -5.2197 2.00000 194 -5.2004 2.00000 195 -5.1950 2.00000 196 -5.1828 2.00000 197 -5.1532 2.00000 198 -5.1252 2.00000 199 -5.1242 2.00000 200 -5.1050 2.00000 201 -5.0809 2.00000 202 -5.0659 2.00000 203 -5.0558 2.00000 204 -5.0445 2.00000 205 -5.0188 2.00000 206 -5.0097 2.00000 207 -4.9812 2.00000 208 -4.9811 2.00000 209 -4.9529 2.00000 210 -4.9354 2.00000 211 -4.9198 2.00000 212 -4.8753 2.00000 213 -4.8741 2.00000 214 -4.8671 2.00000 215 -4.8495 2.00000 216 -4.8450 2.00000 217 -4.8387 2.00000 218 -4.8299 2.00000 219 -4.7764 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----------------------------------------------------------------------------------------------- -.265E+02 -.369E-11 -.656E+02 -.218E-12 0.171E-12 -.588E-11 0.266E+02 0.000E+00 0.652E+02 -.254E-01 -.247E-11 0.357E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.92372 2.32885 3.89896 0.020301 -0.014751 -0.021016 11.98322 7.22215 3.89896 0.020301 0.014751 -0.021016 1.26836 7.15857 6.55502 -0.024268 0.057723 0.033731 9.32786 2.39243 6.55502 -0.024268 -0.057723 0.033731 1.42810 7.17619 10.71706 -0.029618 0.007821 0.056842 9.48760 2.37481 10.71706 -0.029618 -0.007821 0.056842 4.09243 2.43997 8.62129 0.020494 -0.013194 0.126125 12.15193 7.11103 8.62129 0.020494 0.013194 0.126125 6.73742 7.21606 5.07069 -0.059859 0.023654 0.239194 14.79692 2.33494 5.07069 -0.059859 -0.023654 0.239194 6.76814 7.12054 12.17721 0.016824 0.005786 0.048028 14.82764 2.43046 12.17721 0.016824 -0.005786 0.048028 11.92770 2.35609 8.44908 -0.025189 0.026745 0.035097 3.86820 7.19491 8.44908 -0.025189 -0.026745 0.035097 2.57625 9.28250 4.71651 0.086201 0.025327 -0.061850 10.63575 0.26850 4.71651 0.086201 -0.025327 -0.061850 2.70515 4.95871 12.38414 -0.013020 -0.007307 0.007238 10.76465 4.59229 12.38414 -0.013020 0.007307 0.007238 2.54973 4.80747 4.87254 0.007659 -0.038948 -0.074078 10.60923 4.74353 4.87254 0.007659 0.038948 -0.074078 2.71434 0.07647 12.18548 -0.020008 0.002333 0.000327 10.77384 9.47453 12.18548 -0.020008 -0.002333 0.000327 6.86834 2.50980 4.47148 0.005151 0.009376 -0.049233 14.92784 7.04120 4.47148 0.005151 -0.009376 -0.049233 6.69568 2.39865 12.16777 0.018611 0.000435 -0.032722 14.75518 7.15235 12.16777 0.018611 -0.000435 -0.032722 0.25083 9.42036 8.59284 0.001190 -0.012822 0.034842 8.31033 0.13064 8.59284 0.001190 0.012822 0.034842 0.20491 4.94526 8.50130 -0.034228 0.007651 0.031284 8.26441 4.60574 8.50130 -0.034228 -0.007651 0.031284 2.05664 2.41423 8.49362 0.067687 -0.032042 -0.057555 10.11614 7.13677 8.49362 0.067687 0.032042 -0.057555 6.16124 2.32323 8.35406 -0.050324 0.141589 -0.096699 14.22074 7.22777 8.35406 -0.050324 -0.141589 -0.096699 4.12623 4.23076 7.57765 0.007933 0.033086 0.084576 12.18573 5.32024 7.57765 0.007933 -0.033086 0.084576 4.08750 0.59683 9.50681 0.007334 0.067837 0.098363 12.14700 8.95417 9.50681 0.007334 -0.067837 0.098363 4.24074 1.59037 6.60052 0.064048 -0.112932 -0.038162 12.30024 7.96063 6.60052 0.064048 0.112932 -0.038162 4.36970 3.39691 10.38940 0.043953 -0.039511 -0.093886 12.42920 6.15409 10.38940 0.043953 0.039511 -0.093886 7.23284 6.36551 3.14357 -0.088764 0.002974 -0.169918 15.29234 3.18549 3.14357 -0.088764 -0.002974 -0.169918 7.20632 7.99920 14.06781 -0.090950 -0.039812 0.136591 15.26582 1.55180 14.06781 -0.090950 0.039812 0.136591 4.77238 6.98274 4.47949 -0.086213 0.110454 -0.040451 12.83188 2.56826 4.47949 -0.086213 -0.110454 -0.040451 4.76307 7.28937 12.64687 -0.067012 0.113886 0.008098 12.82257 2.26163 12.64687 -0.067012 -0.113886 0.008098 6.66662 9.03037 4.03503 -0.034365 0.116640 0.054836 14.72612 0.52063 4.03503 -0.034365 -0.116640 0.054836 6.78525 5.28832 13.13028 0.015183 -0.002931 -0.051366 14.84475 4.26268 13.13028 0.015183 0.002931 -0.051366 6.32911 8.12605 6.84226 0.089924 0.037530 -0.068029 14.38861 1.42495 6.84226 0.089924 -0.037530 -0.068029 6.40977 6.37074 10.32211 -0.028846 -0.008520 -0.005919 14.46927 3.18026 10.32211 -0.028846 0.008520 -0.005919 8.81259 7.31969 5.13644 -0.127256 -0.098369 0.006311 0.75309 2.23131 5.13644 -0.127256 0.098369 0.006311 8.83082 7.01632 11.94207 0.004736 0.004205 0.035490 0.77132 2.53468 11.94207 0.004736 -0.004205 0.035490 6.82331 5.33016 5.85955 0.040586 0.060540 0.033693 14.88281 4.22084 5.85955 0.040586 -0.060540 0.033693 6.78536 9.00146 11.35983 -0.043717 -0.048436 0.064812 14.84486 0.54954 11.35983 -0.043717 0.048436 0.064812 9.53870 6.34740 8.59334 -0.047471 -0.070931 -0.006503 1.47920 3.20360 8.59334 -0.047471 0.070931 -0.006503 9.57103 7.93306 8.69347 0.000723 0.010385 0.004781 1.51153 1.61794 8.69347 0.000723 -0.010385 0.004781 6.70116 3.13971 8.47930 0.048430 -0.015732 0.022817 14.76066 6.41129 8.47930 0.048430 0.015732 0.022817 6.72808 1.56709 8.63052 0.057088 -0.081005 0.065010 14.78758 7.98391 8.63052 0.057088 0.081005 0.065010 11.72709 5.22613 6.71422 -0.064299 0.027078 -0.070047 3.66759 4.32487 6.71422 -0.064299 -0.027078 -0.070047 11.78309 9.02316 10.43974 -0.006083 0.024109 -0.086741 3.72359 0.52784 10.43974 -0.006083 -0.024109 -0.086741 4.06507 5.12661 7.99164 0.045253 -0.023158 0.042752 12.12457 4.42439 7.99164 0.045253 0.023158 0.042752 4.04284 9.23482 9.14458 -0.006713 0.011547 -0.037928 12.10234 0.31618 9.14458 -0.006713 -0.011547 -0.037928 11.81288 5.65120 10.99588 0.033246 0.024160 -0.008976 3.75338 3.89980 10.99588 0.033246 -0.024160 -0.008976 11.86934 8.79079 6.27806 0.018878 -0.052248 0.033580 3.80984 0.76021 6.27806 0.018878 0.052248 0.033580 5.10635 3.06063 10.97041 -0.043974 0.018220 -0.010080 13.16585 6.49037 10.97041 -0.043974 -0.018220 -0.010080 5.20842 1.50817 6.45415 -0.139829 -0.014492 0.069846 13.26792 8.04283 6.45415 -0.139829 0.014492 0.069846 0.07867 1.27210 14.05661 0.111138 -0.089625 -0.026748 8.13817 8.27890 14.05661 0.111138 0.089625 -0.026748 0.05422 3.58710 3.25051 0.095860 0.099354 0.067521 8.11372 5.96390 3.25051 0.095860 -0.099354 0.067521 6.64119 5.65969 2.83292 -0.006296 -0.044047 0.017687 14.70069 3.89131 2.83292 -0.006296 0.044047 0.017687 6.67734 8.77208 14.33051 0.028529 0.030252 -0.040354 14.73684 0.77892 14.33051 0.028529 -0.030252 -0.040354 12.22316 3.32853 4.65693 -0.011238 -0.004283 0.049804 4.16366 6.22247 4.65693 -0.011238 0.004283 0.049804 12.23496 1.46722 12.53199 0.083955 0.052756 -0.010029 4.17546 8.08378 12.53199 0.083955 -0.052756 -0.010029 4.15633 6.50339 12.64427 -0.011599 -0.058142 0.003123 12.21583 3.04761 12.64427 -0.011599 0.058142 0.003123 4.18620 7.78151 4.46649 0.025333 -0.084077 0.019224 12.24570 1.76949 4.46649 0.025333 0.084077 0.019224 6.40961 5.24346 14.02146 -0.030770 0.011243 0.065258 14.46911 4.30754 14.02146 -0.030770 -0.011243 0.065258 6.79843 8.92420 3.08295 0.094304 -0.054561 -0.189059 14.85793 0.62680 3.08295 0.094304 0.054561 -0.189059 6.75886 4.35595 12.77265 0.017690 -0.001105 -0.020955 14.81836 5.19505 12.77265 0.017690 0.001105 -0.020955 6.85327 0.44038 4.23369 -0.037161 -0.035189 0.107611 14.91277 9.11062 4.23369 -0.037161 0.035189 0.107611 5.53882 6.47359 9.88399 -0.003300 -0.005871 -0.057791 13.59832 3.07741 9.88399 -0.003300 0.005871 -0.057791 5.56617 7.82391 7.40428 -0.023908 -0.015788 -0.022461 13.62567 1.72709 7.40428 -0.023908 0.015788 -0.022461 6.95580 5.74619 9.79242 -0.004745 -0.000906 -0.025315 15.01530 3.80481 9.79242 -0.004745 0.000906 -0.025315 6.98616 8.57768 7.44227 -0.057621 -0.042547 -0.069414 15.04566 0.97332 7.44227 -0.057621 0.042547 -0.069414 9.40078 6.23551 12.17314 -0.027350 0.014099 -0.046318 1.34128 3.31549 12.17314 -0.027350 -0.014099 -0.046318 9.36322 8.13842 5.10931 0.113155 0.158580 0.082255 1.30372 1.41258 5.10931 0.113155 -0.158580 0.082255 9.36307 6.55403 5.42324 0.007411 0.076423 0.018005 1.30357 2.99697 5.42324 0.007411 -0.076423 0.018005 9.42718 7.80968 11.94820 0.025478 -0.038377 -0.036984 1.36768 1.74132 11.94820 0.025478 0.038377 -0.036984 7.23643 5.16654 6.75082 -0.062125 -0.022379 -0.025162 15.29593 4.38446 6.75082 -0.062125 0.022379 -0.025162 7.22816 9.10012 10.49305 0.043935 0.071372 -0.140334 15.28766 0.45088 10.49305 0.043935 -0.071372 -0.140334 6.75999 4.44862 5.41859 0.027485 -0.014190 0.026196 14.81949 5.10238 5.41859 0.027485 0.014190 0.026196 6.67154 0.37079 11.71769 0.012408 0.014715 -0.038864 14.73104 9.18021 11.71769 0.012408 -0.014715 -0.038864 ----------------------------------------------------------------------------------- total drift: 0.115958 -0.000000 -0.058141 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.3278078929 eV energy without entropy= -647.3278078929 energy(sigma->0) = -647.32780789 d Force = 0.4559811E-02[-0.875E-04, 0.921E-02] d Energy = 0.4578603E-02-0.188E-04 d Force =-0.4909197E+02[-0.490E+02,-0.491E+02] d Ewald =-0.4909203E+02 0.623E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.5960092E-02 (-0.4475516E+00) number of electron 479.9999920 magnetization augmentation part 17.5469960 magnetization free energy = -0.639949388641E+03 energy without entropy= -0.639949388641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.9669497E-02 (-0.1090215E-01) number of electron 479.9999920 magnetization augmentation part 17.5481375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8245 0.8245 free energy = -0.639959058139E+03 energy without entropy= -0.639959058139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5226229E-03 (-0.1793229E-03) number of electron 479.9999920 magnetization augmentation part 17.5486811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4545 1.0497 1.8592 free energy = -0.639958535516E+03 energy without entropy= -0.639958535516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1843291E-03 (-0.1655583E-03) number of electron 479.9999920 magnetization augmentation part 17.5486740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 2.1486 1.0020 0.8818 free energy = -0.639958351187E+03 energy without entropy= -0.639958351187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2922268E-04 (-0.2985697E-04) number of electron 479.9999920 magnetization augmentation part 17.5486740 magnetization free energy = -0.639958380409E+03 energy without entropy= -0.639958380409E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1936 2 -40.1936 3 -39.2681 4 -39.2681 5 -38.5768 6 -38.5768 7 -42.3075 8 -42.3075 9 -43.2741 10 -43.2741 11 -42.1269 12 -42.1269 13 -97.2433 14 -97.2433 15 -97.5416 16 -97.5416 17 -96.0515 18 -96.0515 19 -97.6042 20 -97.6042 21 -96.1427 22 -96.1427 23 -97.5158 24 -97.5158 25 -96.2453 26 -96.2453 27 -97.2728 28 -97.2728 29 -97.3842 30 -97.3842 31 -78.5681 32 -78.5681 33 -78.7375 34 -78.7375 35 -78.6324 36 -78.6324 37 -78.1895 38 -78.1895 39 -79.3500 40 -79.3500 41 -77.8356 42 -77.8356 43 -80.3844 44 -80.3844 45 -79.2145 46 -79.2145 47 -79.3323 48 -79.3323 49 -78.0439 50 -78.0439 51 -79.7968 52 -79.7968 53 -78.4166 54 -78.4166 55 -78.9568 56 -78.9568 57 -78.5453 58 -78.5453 59 -79.5164 60 -79.5164 61 -78.0237 62 -78.0237 63 -79.1174 64 -79.1174 65 -78.1788 66 -78.1788 67 -42.0729 68 -42.0729 69 -42.0182 70 -42.0182 71 -42.2423 72 -42.2423 73 -42.2263 74 -42.2263 75 -42.2513 76 -42.2513 77 -41.2304 78 -41.2304 79 -42.0658 80 -42.0658 81 -41.8569 82 -41.8569 83 -40.9731 84 -40.9731 85 -42.7970 86 -42.7970 87 -41.0975 88 -41.0975 89 -43.0297 90 -43.0297 91 -42.9302 92 -42.9302 93 -44.0399 94 -44.0399 95 -44.2719 96 -44.2719 97 -43.0992 98 -43.0992 99 -42.6914 100 -42.6914 101 -41.3521 102 -41.3521 103 -41.3171 104 -41.3171 105 -42.7165 106 -42.7165 107 -42.5126 108 -42.5126 109 -43.8639 110 -43.8639 111 -41.4271 112 -41.4271 113 -42.8550 114 -42.8550 115 -42.1490 116 -42.1490 117 -42.2042 118 -42.2042 119 -42.0292 120 -42.0292 121 -42.1713 122 -42.1713 123 -41.2661 124 -41.2661 125 -42.8562 126 -42.8562 127 -43.0407 128 -43.0407 129 -41.3674 130 -41.3674 131 -42.3823 132 -42.3823 133 -41.8787 134 -41.8787 135 -42.6314 136 -42.6314 137 -41.4515 138 -41.4515 E-fermi : -3.3377 XC(G=0): -3.6749 alpha+bet : -2.6498 Fermi energy: -3.3377226198 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9184 2.00000 2 -32.9184 2.00000 3 -31.9863 2.00000 4 -31.9863 2.00000 5 -31.2922 2.00000 6 -31.2922 2.00000 7 -25.0838 2.00000 8 -25.0837 2.00000 9 -24.4270 2.00000 10 -24.4268 2.00000 11 -24.0944 2.00000 12 -24.0940 2.00000 13 -24.0218 2.00000 14 -24.0212 2.00000 15 -23.9148 2.00000 16 -23.9148 2.00000 17 -23.9113 2.00000 18 -23.9110 2.00000 19 -23.6967 2.00000 20 -23.6963 2.00000 21 -23.4678 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----------------------------------------------------------------------------------------------- -.288E+02 0.232E-10 -.663E+02 -.163E-12 0.711E-13 -.867E-12 0.289E+02 0.000E+00 0.656E+02 -.586E-01 0.330E-11 0.596E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.92288 2.32812 3.90272 0.026466 -0.014323 -0.024970 11.98238 7.22288 3.90272 0.026466 0.014323 -0.024970 1.26430 7.16064 6.55979 -0.017409 0.048969 0.026328 9.32380 2.39036 6.55979 -0.017409 -0.048969 0.026328 1.42710 7.17652 10.71851 -0.027831 0.005051 0.053899 9.48660 2.37448 10.71851 -0.027831 -0.005051 0.053899 4.09144 2.43941 8.62354 0.018515 0.003127 0.076771 12.15094 7.11159 8.62354 0.018515 -0.003127 0.076771 6.73520 7.21791 5.07866 -0.047419 0.026689 0.126136 14.79470 2.33309 5.07866 -0.047419 -0.026689 0.126136 6.76813 7.11930 12.17701 0.012780 0.014035 0.059194 14.82763 2.43170 12.17701 0.012780 -0.014035 0.059194 11.92900 2.35652 8.44910 -0.022412 0.016034 0.036895 3.86950 7.19448 8.44910 -0.022412 -0.016034 0.036895 2.57527 9.28348 4.72025 0.081393 0.023737 -0.059094 10.63477 0.26752 4.72025 0.081393 -0.023737 -0.059094 2.70501 4.95883 12.38336 -0.005469 -0.010248 0.003554 10.76451 4.59217 12.38336 -0.005469 0.010248 0.003554 2.54811 4.80676 4.87662 0.004469 -0.036182 -0.074018 10.60761 4.74424 4.87662 0.004469 0.036182 -0.074018 2.71418 0.07663 12.18123 -0.021130 0.004483 0.006717 10.77368 9.47437 12.18123 -0.021130 -0.004483 0.006717 6.87035 2.51185 4.46611 0.007465 0.020059 -0.039247 14.92985 7.03915 4.46611 0.007465 -0.020059 -0.039247 6.69612 2.39850 12.16631 0.014465 0.002208 -0.033653 14.75562 7.15250 12.16631 0.014465 -0.002208 -0.033653 0.25050 9.42242 8.59490 -0.006357 -0.014074 0.035365 8.31000 0.12858 8.59490 -0.006357 0.014074 0.035365 0.20220 4.94361 8.50234 -0.029932 0.012146 0.032668 8.26170 4.60739 8.50234 -0.029932 -0.012146 0.032668 2.05583 2.41523 8.49177 0.020216 0.005752 -0.046970 10.11533 7.13577 8.49177 0.020216 -0.005752 -0.046970 6.16083 2.32323 8.34923 -0.011884 0.062828 -0.079852 14.22033 7.22777 8.34923 -0.011884 -0.062828 -0.079852 4.12431 4.23173 7.57752 -0.026554 -0.010043 0.006829 12.18381 5.31927 7.57752 -0.026554 0.010043 0.006829 4.08643 0.59876 9.50514 0.026592 0.033197 0.080827 12.14593 8.95224 9.50514 0.026592 -0.033197 0.080827 4.24264 1.58758 6.60505 -0.014954 -0.039551 -0.008762 12.30214 7.96342 6.60505 -0.014954 0.039551 -0.008762 4.36988 3.39579 10.38551 0.056305 -0.028358 -0.006184 12.42938 6.15521 10.38551 0.056305 0.028358 -0.006184 7.23480 6.36131 3.14835 0.082592 -0.016966 -0.136046 15.29430 3.18969 3.14835 0.082592 0.016966 -0.136046 7.20765 8.00293 14.06754 0.061118 -0.090823 0.096908 15.26715 1.54807 14.06754 0.061118 0.090823 0.096908 4.77079 6.98342 4.48007 -0.079834 0.057780 -0.028262 12.83029 2.56758 4.48007 -0.079834 -0.057780 -0.028262 4.76178 7.28988 12.64787 -0.071417 0.062746 0.010281 12.82128 2.26112 12.64787 -0.071417 -0.062746 0.010281 6.65976 9.03448 4.03081 -0.015586 0.036365 -0.032895 14.71926 0.51652 4.03081 -0.015586 -0.036365 -0.032895 6.78243 5.28659 13.12992 0.004197 -0.006152 -0.025504 14.84193 4.26441 13.12992 0.004197 0.006152 -0.025504 6.32968 8.12344 6.84046 0.047467 0.058840 -0.001050 14.38918 1.42756 6.84046 0.047467 -0.058840 -0.001050 6.41097 6.37300 10.32151 -0.036438 -0.032381 -0.035272 14.47047 3.17800 10.32151 -0.036438 0.032381 -0.035272 8.81158 7.32330 5.13727 -0.115717 0.035897 -0.014810 0.75208 2.22770 5.13727 -0.115717 -0.035897 -0.014810 8.83154 7.01548 11.94441 -0.016767 -0.000489 0.028874 0.77204 2.53552 11.94441 -0.016767 0.000489 0.028874 6.82389 5.33197 5.85882 0.026692 0.076487 0.007646 14.88339 4.21903 5.85882 0.026692 -0.076487 0.007646 6.78471 9.00114 11.35923 -0.003948 -0.067544 -0.006276 14.84421 0.54986 11.35923 -0.003948 0.067544 -0.006276 9.53661 6.34559 8.59338 -0.007067 -0.019227 -0.015561 1.47711 3.20541 8.59338 -0.007067 0.019227 -0.015561 9.57070 7.93222 8.69326 0.004596 0.003095 0.002776 1.51120 1.61878 8.69326 0.004596 -0.003095 0.002776 6.70186 3.13846 8.47483 0.053730 0.003557 0.027284 14.76136 6.41254 8.47483 0.053730 -0.003557 0.027284 6.72602 1.56591 8.63229 0.014404 -0.020784 0.039306 14.78552 7.98509 8.63229 0.014404 0.020784 0.039306 11.72366 5.22361 6.71277 -0.027382 0.028313 0.008122 3.66416 4.32739 6.71277 -0.027382 -0.028313 0.008122 11.78378 9.02320 10.43752 -0.020909 0.022167 -0.049512 3.72428 0.52780 10.43752 -0.020909 -0.022167 -0.049512 4.06628 5.12576 7.99326 0.036639 0.011952 0.047814 12.12578 4.42524 7.99326 0.036639 -0.011952 0.047814 4.04258 9.23656 9.14240 -0.004322 0.024965 -0.036864 12.10208 0.31444 9.14240 -0.004322 -0.024965 -0.036864 11.81406 5.65223 10.99362 0.030326 0.025847 -0.027048 3.75456 3.89877 10.99362 0.030326 -0.025847 -0.027048 11.87018 8.78946 6.27925 -0.016740 0.013978 0.013169 3.81068 0.76154 6.27925 -0.016740 -0.013978 0.013169 5.10633 3.06079 10.96872 -0.051828 0.017694 -0.033396 13.16583 6.49021 10.96872 -0.051828 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14.02279 -0.014977 0.013366 0.025975 14.46831 4.31015 14.02279 -0.014977 -0.013366 0.025975 6.80969 8.92589 3.07914 0.078750 -0.034966 -0.060674 14.86919 0.62511 3.07914 0.078750 0.034966 -0.060674 6.75720 4.35408 12.77206 0.017291 0.003871 -0.017062 14.81670 5.19692 12.77206 0.017291 -0.003871 -0.017062 6.85298 0.44154 4.23417 -0.035370 -0.012047 0.088468 14.91248 9.10946 4.23417 -0.035370 0.012047 0.088468 5.53949 6.47552 9.88353 0.007475 -0.003429 -0.048855 13.59899 3.07548 9.88353 0.007475 0.003429 -0.048855 5.56585 7.82270 7.40379 -0.006802 -0.008187 -0.039852 13.62535 1.72830 7.40379 -0.006802 0.008187 -0.039852 6.95550 5.74639 9.79135 -0.014258 0.015987 -0.008135 15.01500 3.80461 9.79135 -0.014258 -0.015987 -0.008135 6.98640 8.57524 7.44027 -0.046502 -0.033790 -0.060946 15.04590 0.97576 7.44027 -0.046502 0.033790 -0.060946 9.40132 6.23494 12.17471 -0.019410 -0.005512 -0.041505 1.34182 3.31606 12.17471 -0.019410 0.005512 -0.041505 9.36581 8.14258 5.11003 0.056588 0.088173 0.081838 1.30631 1.40842 5.11003 0.056588 -0.088173 0.081838 9.36067 6.55838 5.42239 0.048225 0.013903 0.045150 1.30117 2.99262 5.42239 0.048225 -0.013903 0.045150 9.42860 7.80753 11.94900 0.036361 -0.013846 -0.039805 1.36910 1.74347 11.94900 0.036361 0.013846 -0.039805 7.23671 5.16768 6.74820 -0.038797 -0.026978 0.037056 15.29621 4.38332 6.74820 -0.038797 0.026978 0.037056 7.23062 9.10176 10.49246 0.014397 0.054854 -0.084190 15.29012 0.44924 10.49246 0.014397 -0.054854 -0.084190 6.76562 4.45145 5.41653 0.017444 -0.037507 0.002633 14.82512 5.09955 5.41653 0.017444 0.037507 0.002633 6.67456 0.36942 11.71833 0.001575 0.043848 -0.022097 14.73406 9.18158 11.71833 0.001575 -0.043848 -0.022097 ----------------------------------------------------------------------------------- total drift: 0.091428 0.000000 -0.064604 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.3460299525 eV energy without entropy= -647.3460299525 energy(sigma->0) = -647.34602995 d Force = 0.1835768E-01[ 0.124E-01, 0.243E-01] d Energy = 0.1822206E-01 0.136E-03 d Force =-0.3811510E+02[-0.381E+02,-0.382E+02] d Ewald =-0.3811492E+02-0.186E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018222 1 .order -0.018358 -0.024340 -0.012375 (g-gl).g = 0.696E-01 g.g = 0.703E-01 gl.gl = 0.113E+00 g(Force) = 0.703E-01 g(Stress)= 0.000E+00 ortho =-0.430E-03 gamma = 0.61713 trial = 0.34753 opt step = 0.70696 (harmonic = 0.70696) maximal distance =0.02289946 next E = -647.352565 (d E = -0.02476) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.6829100E-02 (-0.4784850E+00) number of electron 479.9999920 magnetization augmentation part 17.5432548 magnetization free energy = -0.639951522087E+03 energy without entropy= -0.639951522087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1033064E-01 (-0.1167161E-01) number of electron 479.9999920 magnetization augmentation part 17.5444398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8251 0.8251 free energy = -0.639961852724E+03 energy without entropy= -0.639961852724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5568522E-03 (-0.1935103E-03) number of electron 479.9999920 magnetization augmentation part 17.5449906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4610 1.0431 1.8789 free energy = -0.639961295872E+03 energy without entropy= -0.639961295872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2026766E-03 (-0.1809009E-03) number of electron 479.9999920 magnetization augmentation part 17.5449189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 2.1439 1.0061 0.8499 free energy = -0.639961093195E+03 energy without entropy= -0.639961093195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3454636E-04 (-0.3270557E-04) number of electron 479.9999920 magnetization augmentation part 17.5449189 magnetization free energy = -0.639961127742E+03 energy without entropy= -0.639961127742E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge 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0.979E+01 -.689E+02 -.123E+03 -.107E+02 0.760E+02 0.126E+03 0.923E+00 -.703E+01 -.287E+01 0.307E-03 0.759E-03 -.686E-03 0.979E+01 0.689E+02 -.123E+03 -.107E+02 -.760E+02 0.126E+03 0.923E+00 0.703E+01 -.287E+01 0.307E-03 -.759E-03 -.686E-03 ----------------------------------------------------------------------------------------------- -.311E+02 0.521E-10 -.669E+02 0.203E-12 -.142E-13 0.134E-11 0.312E+02 0.000E+00 0.662E+02 -.631E-01 -.148E-11 0.674E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.92200 2.32737 3.90661 0.031454 -0.011685 -0.027998 11.98150 7.22363 3.90661 0.031454 0.011685 -0.027998 1.26010 7.16278 6.56472 -0.016557 0.045794 0.019474 9.31960 2.38822 6.56472 -0.016557 -0.045794 0.019474 1.42607 7.17686 10.72001 -0.025016 0.002695 0.051721 9.48557 2.37414 10.72001 -0.025016 -0.002695 0.051721 4.09042 2.43883 8.62586 0.013705 0.021995 0.019986 12.14992 7.11217 8.62586 0.013705 -0.021995 0.019986 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----------------------------------------------------------------------------------- total drift: 0.073144 0.000000 -0.056318 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.3521986675 eV energy without entropy= -647.3521986675 energy(sigma->0) = -647.35219867 d Force = 0.6412059E-02[ 0.254E-04, 0.128E-01] d Energy = 0.6168715E-02 0.243E-03 d Force =-0.3929977E+02[-0.392E+02,-0.394E+02] d Ewald =-0.3929955E+02-0.222E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.4824634E-04 (-0.6490054E+00) number of electron 479.9999918 magnetization augmentation part 17.5422096 magnetization free energy = -0.639961141442E+03 energy without entropy= -0.639961141442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1318205E-01 (-0.1531360E-01) number of electron 479.9999918 magnetization augmentation part 17.5438478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8252 0.8252 free energy = -0.639974323495E+03 energy without entropy= -0.639974323495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1007428E-02 (-0.2592547E-03) number of electron 479.9999918 magnetization augmentation part 17.5440234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 1.0684 1.8616 free energy = -0.639973316067E+03 energy without entropy= -0.639973316067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4284750E-03 (-0.2678406E-03) number of electron 479.9999918 magnetization augmentation part 17.5442577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 2.1210 1.0204 0.8622 free energy = -0.639972887592E+03 energy without entropy= -0.639972887592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5614259E-04 (-0.5288745E-04) number of electron 479.9999918 magnetization augmentation part 17.5442577 magnetization free energy = -0.639972943734E+03 energy without entropy= -0.639972943734E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1818 2 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0.955E+01 -.685E+02 -.123E+03 -.104E+02 0.755E+02 0.126E+03 0.890E+00 -.695E+01 -.285E+01 0.121E-03 0.148E-02 -.405E-03 0.955E+01 0.685E+02 -.123E+03 -.104E+02 -.755E+02 0.126E+03 0.890E+00 0.695E+01 -.285E+01 0.121E-03 -.148E-02 -.405E-03 ----------------------------------------------------------------------------------------------- -.328E+02 0.445E-10 -.681E+02 0.146E-12 -.711E-13 0.419E-11 0.330E+02 0.000E+00 0.672E+02 -.291E-01 -.414E-11 0.835E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.92179 2.32640 3.90986 0.035744 -0.007999 -0.029404 11.98129 7.22460 3.90986 0.035744 0.007999 -0.029404 1.25565 7.16581 6.56995 -0.011801 0.038275 0.005863 9.31515 2.38519 6.56995 -0.011801 -0.038275 0.005863 1.42455 7.17725 10.72253 -0.020730 0.003395 0.044794 9.48405 2.37375 10.72253 -0.020730 -0.003395 0.044794 4.08969 2.43871 8.62855 0.010963 0.032002 -0.036804 12.14919 7.11229 8.62855 0.010963 -0.032002 -0.036804 6.72998 7.22222 5.09508 -0.010314 0.028081 -0.129436 14.78948 2.32878 5.09508 -0.010314 -0.028081 -0.129436 6.76828 7.11721 12.17809 0.000223 0.019155 0.059974 14.82778 2.43379 12.17809 0.000223 -0.019155 0.059974 11.93125 2.35748 8.44992 -0.018106 -0.001281 0.036343 3.87175 7.19352 8.44992 -0.018106 0.001281 0.036343 2.57481 9.28593 4.72679 0.073332 0.013314 -0.049977 10.63431 0.26507 4.72679 0.073332 -0.013314 -0.049977 2.70477 4.95880 12.38175 0.007701 -0.017749 -0.006058 10.76427 4.59220 12.38175 0.007701 0.017749 -0.006058 2.54481 4.80464 4.88350 -0.012039 -0.034509 -0.069906 10.60431 4.74636 4.88350 -0.012039 0.034509 -0.069906 2.71339 0.07709 12.17279 -0.026392 0.012125 0.015007 10.77289 9.47391 12.17279 -0.026392 -0.012125 0.015007 6.87467 2.51669 4.45452 0.012410 0.039328 -0.015132 14.93417 7.03431 4.45452 0.012410 -0.039328 -0.015132 6.69720 2.39829 12.16261 0.009145 -0.004858 -0.033427 14.75670 7.15271 12.16261 0.009145 0.004858 -0.033427 0.24955 9.42633 8.59983 -0.014903 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----------------------------------------------------------------------------------- total drift: 0.130099 0.000000 -0.032578 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.3663756234 eV energy without entropy= -647.3663756234 energy(sigma->0) = -647.36637562 d Force = 0.1422802E-01[ 0.319E-02, 0.253E-01] d Energy = 0.1417696E-01 0.511E-04 d Force =-0.2450325E+02[-0.244E+02,-0.246E+02] d Ewald =-0.2450330E+02 0.443E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014177 1 .order -0.014228 -0.025265 -0.003191 (g-gl).g = 0.591E-01 g.g = 0.602E-01 gl.gl = 0.703E-01 g(Force) = 0.602E-01 g(Stress)= 0.000E+00 ortho = 0.707E-04 gamma = 0.84113 trial = 0.41942 opt step = 0.48004 (harmonic = 0.48004) maximal distance =0.01435256 next E = -647.366657 (d E = -0.01446) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3338878E-03 (-0.1356626E-01) number of electron 479.9999918 magnetization augmentation part 17.5436106 magnetization free energy = -0.639972553704E+03 energy without entropy= -0.639972553704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3156174E-03 (-0.3465576E-03) number of electron 479.9999918 magnetization augmentation part 17.5437987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8758 0.8758 free energy = -0.639972869321E+03 energy without entropy= -0.639972869321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.3872119E-06 (-0.5173703E-05) number of electron 479.9999918 magnetization augmentation part 17.5437987 magnetization free energy = -0.639972868934E+03 energy without entropy= -0.639972868934E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 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----------------------------------------------------------------------------------- total drift: 0.156531 -0.000000 -0.061241 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.3666391421 eV energy without entropy= -647.3666391421 energy(sigma->0) = -647.36663914 d Force = 0.2443421E-03[ 0.275E-04, 0.461E-03] d Energy = 0.2635187E-03-0.192E-04 d Force =-0.3526603E+01[-0.352E+01,-0.353E+01] d Ewald =-0.3526603E+01-0.223E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.6323948E-02 (-0.2798933E+00) number of electron 479.9999915 magnetization augmentation part 17.5459455 magnetization free energy = -0.639979193270E+03 energy without entropy= -0.639979193270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5617653E-02 (-0.6501719E-02) number of electron 479.9999915 magnetization augmentation part 17.5460948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8209 0.8209 free energy = -0.639984810923E+03 energy without entropy= -0.639984810923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3868933E-03 (-0.1114058E-03) number of electron 479.9999915 magnetization augmentation part 17.5463791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5132 1.0469 1.9795 free energy = -0.639984424030E+03 energy without entropy= -0.639984424030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1763253E-03 (-0.1176114E-03) number of electron 479.9999915 magnetization augmentation part 17.5471123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 2.2008 1.0427 0.8232 free energy = -0.639984247705E+03 energy without entropy= -0.639984247705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3905039E-04 (-0.2329114E-04) number of electron 479.9999915 magnetization augmentation part 17.5471123 magnetization free energy = -0.639984286755E+03 energy without entropy= -0.639984286755E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1736 2 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0.040614 0.038318 0.055054 15.04632 0.98283 7.43346 0.040614 -0.038318 0.055054 9.40221 6.23158 12.17719 -0.020489 -0.028679 -0.030584 1.34271 3.31942 12.17719 -0.020489 0.028679 -0.030584 9.37222 8.15509 5.11652 -0.022184 0.044891 0.066325 1.31272 1.39591 5.11652 -0.022184 -0.044891 0.066325 9.35630 6.57095 5.42277 -0.053379 0.108558 0.003917 1.29680 2.98005 5.42277 -0.053379 -0.108558 0.003917 9.43479 7.80173 11.94887 0.005084 -0.015520 -0.040168 1.37529 1.74927 11.94887 0.005084 0.015520 -0.040168 7.23643 5.16950 6.74620 -0.047725 0.001429 0.033436 15.29593 4.38150 6.74620 -0.047725 -0.001429 0.033436 7.23654 9.10805 10.48952 -0.004864 0.007251 -0.048954 15.29604 0.44295 10.48952 -0.004864 -0.007251 -0.048954 6.78190 4.45787 5.40987 -0.004352 0.026916 -0.002472 14.84140 5.09313 5.40987 -0.004352 -0.026916 -0.002472 6.68266 0.36745 11.71917 -0.010623 -0.040562 -0.041304 14.74216 9.18355 11.71917 -0.010623 0.040562 -0.041304 ----------------------------------------------------------------------------------- total drift: 0.179397 0.000000 -0.151343 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.3789683603 eV energy without entropy= -647.3789683603 energy(sigma->0) = -647.37896836 d Force = 0.1257334E-01[ 0.818E-02, 0.170E-01] d Energy = 0.1232922E-01 0.244E-03 d Force =-0.1665147E+01[-0.161E+01,-0.172E+01] d Ewald =-0.1665178E+01 0.312E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012329 1 .order -0.012573 -0.016966 -0.008181 (g-gl).g = 0.376E-01 g.g = 0.390E-01 gl.gl = 0.602E-01 g(Force) = 0.390E-01 g(Stress)= 0.000E+00 ortho = 0.453E-03 gamma = 0.62486 trial = 0.43154 opt step = 0.83340 (harmonic = 0.83340) maximal distance =0.01832875 next E = -647.383022 (d E = -0.01638) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1871488E-02 (-0.2437370E+00) number of electron 479.9999912 magnetization augmentation part 17.5482954 magnetization free energy = -0.639982376217E+03 energy without entropy= -0.639982376217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5016191E-02 (-0.5767352E-02) number of electron 479.9999912 magnetization augmentation part 17.5484191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8238 0.8238 free energy = -0.639987392409E+03 energy without entropy= -0.639987392409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3295531E-03 (-0.9605738E-04) number of electron 479.9999912 magnetization augmentation part 17.5487393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5161 1.0435 1.9887 free energy = -0.639987062855E+03 energy without entropy= -0.639987062855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1371389E-03 (-0.1017528E-03) number of electron 479.9999912 magnetization augmentation part 17.5494699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 2.1897 1.0462 0.8314 free energy = -0.639986925717E+03 energy without entropy= -0.639986925717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4084481E-04 (-0.1967207E-04) number of electron 479.9999912 magnetization augmentation part 17.5494699 magnetization free energy = -0.639986966561E+03 energy without entropy= -0.639986966561E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1684 2 -40.1684 3 -39.3076 4 -39.3076 5 -38.6206 6 -38.6206 7 -42.3288 8 -42.3288 9 -43.2809 10 -43.2809 11 -42.2001 12 -42.2001 13 -97.2792 14 -97.2792 15 -97.5621 16 -97.5621 17 -96.0976 18 -96.0976 19 -97.5904 20 -97.5904 21 -96.2058 22 -96.2058 23 -97.4947 24 -97.4947 25 -96.3155 26 -96.3155 27 -97.3142 28 -97.3142 29 -97.4314 30 -97.4314 31 -78.6019 32 -78.6019 33 -78.7910 34 -78.7910 35 -78.6271 36 -78.6271 37 -78.2571 38 -78.2571 39 -79.3475 40 -79.3475 41 -77.9560 42 -77.9560 43 -80.2790 44 -80.2790 45 -79.2409 46 -79.2409 47 -79.3264 48 -79.3264 49 -78.0916 50 -78.0916 51 -79.7483 52 -79.7483 53 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-41.8979 134 -41.8979 135 -42.6276 136 -42.6276 137 -41.4778 138 -41.4778 E-fermi : -3.4725 XC(G=0): -3.6776 alpha+bet : -2.6498 Fermi energy: -3.4725273580 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8932 2.00000 2 -32.8932 2.00000 3 -32.0248 2.00000 4 -32.0248 2.00000 5 -31.3368 2.00000 6 -31.3368 2.00000 7 -24.9964 2.00000 8 -24.9964 2.00000 9 -24.3652 2.00000 10 -24.3650 2.00000 11 -24.0582 2.00000 12 -24.0569 2.00000 13 -24.0111 2.00000 14 -24.0094 2.00000 15 -23.9370 2.00000 16 -23.9370 2.00000 17 -23.9162 2.00000 18 -23.9158 2.00000 19 -23.7209 2.00000 20 -23.7202 2.00000 21 -23.6134 2.00000 22 -23.6134 2.00000 23 -23.4335 2.00000 24 -23.4327 2.00000 25 -23.2956 2.00000 26 -23.2949 2.00000 27 -23.2221 2.00000 28 -23.2194 2.00000 29 -23.1834 2.00000 30 -23.1811 2.00000 31 -23.0772 2.00000 32 -23.0771 2.00000 33 -22.8596 2.00000 34 -22.8584 2.00000 35 -22.8297 2.00000 36 -22.8287 2.00000 37 -22.6277 2.00000 38 -22.6250 2.00000 39 -22.5899 2.00000 40 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-5.2849 2.00000 190 -5.2739 2.00000 191 -5.2495 2.00000 192 -5.2382 2.00000 193 -5.2347 2.00000 194 -5.2262 2.00000 195 -5.2170 2.00000 196 -5.2019 2.00000 197 -5.1839 2.00000 198 -5.1720 2.00000 199 -5.1673 2.00000 200 -5.1524 2.00000 201 -5.1308 2.00000 202 -5.1119 2.00000 203 -5.0790 2.00000 204 -5.0552 2.00000 205 -5.0455 2.00000 206 -5.0367 2.00000 207 -5.0330 2.00000 208 -5.0291 2.00000 209 -5.0114 2.00000 210 -4.9900 2.00000 211 -4.9852 2.00000 212 -4.9321 2.00000 213 -4.9273 2.00000 214 -4.9204 2.00000 215 -4.9005 2.00000 216 -4.8997 2.00000 217 -4.8856 2.00000 218 -4.8827 2.00000 219 -4.8418 2.00000 220 -4.8372 2.00000 221 -4.7673 2.00000 222 -4.7588 2.00000 223 -4.2296 2.00000 224 -4.2260 2.00000 225 -4.1721 2.00000 226 -4.1363 2.00000 227 -4.0632 2.00000 228 -3.9977 2.00000 229 -3.9770 2.00000 230 -3.9520 2.00000 231 -3.9406 2.00000 232 -3.9242 2.00000 233 -3.9201 2.00000 234 -3.8871 2.00000 235 -3.8517 2.00000 236 -3.7761 2.00000 237 -3.7616 2.00000 238 -3.7480 2.00000 239 -3.7229 2.00000 240 -3.7178 2.00000 241 -0.2338 0.00000 242 0.2580 0.00000 243 0.6787 0.00000 244 0.9546 0.00000 245 1.2690 0.00000 246 1.3149 0.00000 247 1.4627 0.00000 248 1.5106 0.00000 249 1.7423 0.00000 250 1.7824 0.00000 251 1.8219 0.00000 252 1.8720 0.00000 253 1.9403 0.00000 254 2.1124 0.00000 255 2.1449 0.00000 256 2.1654 0.00000 257 2.2435 0.00000 258 2.3645 0.00000 259 2.4734 0.00000 260 2.5425 0.00000 261 2.5666 0.00000 262 2.6433 0.00000 263 2.6996 0.00000 264 2.7508 0.00000 265 2.7672 0.00000 266 2.8107 0.00000 267 2.8629 0.00000 268 2.8654 0.00000 269 2.9530 0.00000 270 3.0226 0.00000 271 3.0392 0.00000 272 3.1194 0.00000 273 3.1255 0.00000 274 3.1524 0.00000 275 3.1770 0.00000 276 3.2108 0.00000 277 3.2248 0.00000 278 3.2646 0.00000 279 3.3281 0.00000 280 3.4160 0.00000 281 3.4193 0.00000 282 3.4399 0.00000 283 3.4404 0.00000 284 3.4762 0.00000 285 3.5501 0.00000 286 3.5557 0.00000 287 3.5842 0.00000 288 3.6139 0.00000 289 3.6220 0.00000 290 3.6500 0.00000 291 3.6584 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-0.045497 0.094856 4.24322 1.57973 6.62191 0.056607 -0.124753 -0.114940 12.30272 7.97127 6.62191 0.056607 0.124753 -0.114940 4.37349 3.39332 10.37640 0.021091 -0.005265 -0.081205 12.43299 6.15768 10.37640 0.021091 0.005265 -0.081205 7.24731 6.34400 3.15394 0.082492 0.204148 -0.009540 15.30681 3.20700 3.15394 0.082492 -0.204148 -0.009540 7.21697 8.01151 14.07476 0.169446 -0.071572 0.022251 15.27647 1.53949 14.07476 0.169446 0.071572 0.022251 4.76374 6.98365 4.48172 -0.010705 0.122132 0.004719 12.82324 2.56735 4.48172 -0.010705 -0.122132 0.004719 4.75594 7.28931 12.65301 0.085918 0.104695 0.003292 12.81544 2.26169 12.65301 0.085918 -0.104695 0.003292 6.63725 9.04521 4.00842 0.016259 -0.007672 0.173154 14.69675 0.50579 4.00842 0.016259 0.007672 0.173154 6.77185 5.28103 13.12987 0.037280 0.011741 -0.081234 14.83135 4.26997 13.12987 0.037280 -0.011741 -0.081234 6.32864 8.11908 6.83903 0.044001 0.093720 -0.079065 14.38814 1.43192 6.83903 0.044001 -0.093720 -0.079065 6.41171 6.37693 10.31635 -0.027163 0.007737 0.061331 14.47121 3.17407 10.31635 -0.027163 -0.007737 0.061331 8.80573 7.34556 5.14056 0.021634 -0.107740 0.073898 0.74623 2.20544 5.14056 0.021634 0.107740 0.073898 8.83204 7.01296 11.95489 0.026475 0.021250 0.029553 0.77254 2.53804 11.95489 0.026475 -0.021250 0.029553 6.82793 5.34080 5.85511 0.090761 -0.067514 0.100348 14.88743 4.21020 5.85511 0.090761 0.067514 0.100348 6.78566 8.99817 11.35187 -0.005046 0.059638 0.059776 14.84516 0.55283 11.35187 -0.005046 -0.059638 0.059776 9.53199 6.34168 8.59130 -0.026773 -0.042744 -0.014867 1.47249 3.20932 8.59130 -0.026773 0.042744 -0.014867 9.57074 7.92782 8.69227 -0.013879 0.002911 0.002086 1.51124 1.62318 8.69227 -0.013879 -0.002911 0.002086 6.70858 3.13548 8.46203 0.012353 -0.026384 0.021171 14.76808 6.41552 8.46203 0.012353 0.026384 0.021171 6.71538 1.56667 8.63866 0.058740 -0.075935 0.049274 14.77488 7.98433 8.63866 0.058740 0.075935 0.049274 11.71114 5.21689 6.71320 -0.033742 0.004870 0.025489 3.65164 4.33411 6.71320 -0.033742 -0.004870 0.025489 11.78204 9.02519 10.43143 -0.030118 0.018456 -0.014689 3.72254 0.52581 10.43143 -0.030118 -0.018456 -0.014689 4.07261 5.12393 8.00115 0.008147 -0.022275 -0.020133 12.13211 4.42707 8.00115 0.008147 0.022275 -0.020133 4.04158 9.24638 9.13185 -0.002393 -0.038300 -0.061396 12.10108 0.30462 9.13185 -0.002393 0.038300 -0.061396 11.81965 5.65757 10.98208 -0.077237 -0.062703 0.051972 3.76015 3.89343 10.98208 -0.077237 0.062703 0.051972 11.86782 8.79253 6.28250 0.001042 -0.041432 0.041120 3.80832 0.75847 6.28250 0.001042 0.041432 0.041120 5.10487 3.06105 10.96041 0.084603 -0.045725 0.050812 13.16437 6.48995 10.96041 0.084603 0.045725 0.050812 5.21014 1.49522 6.47540 -0.131513 0.000420 0.075642 13.26964 8.05578 6.47540 -0.131513 -0.000420 0.075642 0.08824 1.24343 14.02208 -0.105398 -0.015589 0.001471 8.14774 8.30757 14.02208 -0.105398 0.015589 0.001471 0.05903 3.62481 3.29729 -0.051618 0.078340 0.023453 8.11853 5.92619 3.29729 -0.051618 -0.078340 0.023453 6.64374 5.65004 2.85223 -0.089077 -0.216222 -0.046328 14.70324 3.90096 2.85223 -0.089077 0.216222 -0.046328 6.68478 8.78806 14.31009 -0.041403 0.135367 0.011890 14.74428 0.76294 14.31009 -0.041403 -0.135367 0.011890 12.21994 3.32586 4.67521 -0.043440 0.048421 0.041324 4.16044 6.22514 4.67521 -0.043440 -0.048421 0.041324 12.23618 1.46543 12.52444 0.022417 0.044692 -0.003258 4.17668 8.08557 12.52444 0.022417 -0.044692 -0.003258 4.15300 6.50109 12.64054 -0.049143 -0.045389 0.009363 12.21250 3.04991 12.64054 -0.049143 0.045389 0.009363 4.17376 7.77864 4.46575 0.028643 -0.051563 0.005841 12.23326 1.77236 4.46575 0.028643 0.051563 0.005841 6.40649 5.23304 14.02516 -0.031248 -0.001988 0.060238 14.46599 4.31796 14.02516 -0.031248 0.001988 0.060238 6.85402 8.93097 3.07126 0.095909 -0.000418 -0.088271 14.91352 0.62003 3.07126 0.095909 0.000418 -0.088271 6.75287 4.34854 12.76911 0.010504 0.035846 0.010298 14.81237 5.20246 12.76911 0.010504 -0.035846 0.010298 6.84853 0.44435 4.23972 -0.056984 -0.094413 -0.044945 14.90803 9.10665 4.23972 -0.056984 0.094413 -0.044945 5.54204 6.48231 9.87777 -0.040749 0.008864 -0.065904 13.60154 3.06869 9.87777 -0.040749 -0.008864 -0.065904 5.56558 7.81875 7.39751 -0.115484 -0.030671 0.079578 13.62508 1.73225 7.39751 -0.115484 0.030671 0.079578 6.95343 5.74870 9.78741 0.019440 -0.021944 -0.034170 15.01293 3.80230 9.78741 0.019440 0.021944 -0.034170 6.98750 8.56712 7.43237 0.031930 0.038725 0.068454 15.04700 0.98388 7.43237 0.031930 -0.038725 0.068454 9.40217 6.23016 12.17709 -0.028468 -0.019122 -0.030660 1.34267 3.32084 12.17709 -0.028468 0.019122 -0.030660 9.37293 8.15787 5.11934 -0.002725 0.083875 0.059914 1.31343 1.39313 5.11934 -0.002725 -0.083875 0.059914 9.35515 6.57489 5.42329 -0.064951 0.116570 -0.000715 1.29565 2.97611 5.42329 -0.064951 -0.116570 -0.000715 9.43660 7.80045 11.94801 -0.007889 -0.024637 -0.038413 1.37710 1.75055 11.94801 -0.007889 0.024637 -0.038413 7.23592 5.16958 6.74751 -0.067521 0.013869 -0.016429 15.29542 4.38142 6.74751 -0.067521 -0.013869 -0.016429 7.23737 9.10974 10.48857 0.012877 0.002487 -0.082155 15.29687 0.44126 10.48857 0.012877 -0.002487 -0.082155 6.78540 4.45939 5.40837 -0.008116 0.026029 -0.006653 14.84490 5.09161 5.40837 -0.008116 -0.026029 -0.006653 6.68423 0.36683 11.71875 -0.013614 -0.044189 -0.043795 14.74373 9.18417 11.71875 -0.013614 0.044189 -0.043795 ----------------------------------------------------------------------------------- total drift: 0.181790 0.000000 -0.106440 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.3824788379 eV energy without entropy= -647.3824788379 energy(sigma->0) = -647.38247884 d Force = 0.3753865E-02[-0.110E-03, 0.762E-02] d Energy = 0.3510478E-02 0.243E-03 d Force =-0.1451888E+01[-0.140E+01,-0.150E+01] d Ewald =-0.1451902E+01 0.137E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.7494306E-02 (-0.9730075E-01) number of electron 479.9999909 magnetization augmentation part 17.5455084 magnetization free energy = -0.639994420022E+03 energy without entropy= -0.639994420022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2013006E-02 (-0.2263092E-02) number of electron 479.9999909 magnetization augmentation part 17.5457814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8213 0.8213 free energy = -0.639996433028E+03 energy without entropy= -0.639996433028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9102591E-04 (-0.4093905E-04) number of electron 479.9999909 magnetization augmentation part 17.5457814 magnetization free energy = -0.639996342002E+03 energy without entropy= -0.639996342002E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1665 2 -40.1665 3 -39.3109 4 -39.3109 5 -38.6235 6 -38.6235 7 -42.3311 8 -42.3311 9 -43.2837 10 -43.2837 11 -42.2056 12 -42.2056 13 -97.2820 14 -97.2820 15 -97.5672 16 -97.5672 17 -96.1019 18 -96.1019 19 -97.5878 20 -97.5878 21 -96.2101 22 -96.2101 23 -97.4923 24 -97.4923 25 -96.3203 26 -96.3203 27 -97.3191 28 -97.3191 29 -97.4347 30 -97.4347 31 -78.6059 32 -78.6059 33 -78.7971 34 -78.7971 35 -78.6293 36 -78.6293 37 -78.2606 38 -78.2606 39 -79.3487 40 -79.3487 41 -77.9620 42 -77.9620 43 -80.2747 44 -80.2747 45 -79.2436 46 -79.2436 47 -79.3254 48 -79.3254 49 -78.0944 50 -78.0944 51 -79.7517 52 -79.7517 53 -78.4694 54 -78.4694 55 -79.0831 56 -79.0831 57 -78.5638 58 -78.5638 59 -79.4929 60 -79.4929 61 -78.0708 62 -78.0708 63 -79.1500 64 -79.1500 65 -78.2204 66 -78.2204 67 -42.1187 68 -42.1187 69 -42.0620 70 -42.0620 71 -42.2807 72 -42.2807 73 -42.3058 74 -42.3058 75 -42.2293 76 -42.2293 77 -41.2979 78 -41.2979 79 -42.0759 80 -42.0759 81 -41.9344 82 -41.9344 83 -41.1266 84 -41.1266 85 -42.7789 86 -42.7789 87 -41.2488 88 -41.2488 89 -43.0227 90 -43.0227 91 -42.9331 92 -42.9331 93 -43.9473 94 -43.9473 95 -44.2000 96 -44.2000 97 -43.1349 98 -43.1349 99 -42.7052 100 -42.7052 101 -41.4207 102 -41.4207 103 -41.3752 104 -41.3752 105 -42.7073 106 -42.7073 107 -42.5687 108 -42.5687 109 -43.8067 110 -43.8067 111 -41.4779 112 -41.4779 113 -42.8089 114 -42.8089 115 -42.1808 116 -42.1808 117 -42.3416 118 -42.3416 119 -42.0581 120 -42.0581 121 -42.3222 122 -42.3222 123 -41.3081 124 -41.3081 125 -42.8160 126 -42.8160 127 -42.9990 128 -42.9990 129 -41.4108 130 -41.4108 131 -42.4035 132 -42.4035 133 -41.8968 134 -41.8968 135 -42.6294 136 -42.6294 137 -41.4923 138 -41.4923 E-fermi : -3.4736 XC(G=0): -3.6771 alpha+bet : -2.6498 Fermi energy: -3.4735605494 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8913 2.00000 2 -32.8913 2.00000 3 -32.0280 2.00000 4 -32.0280 2.00000 5 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154 -6.6543 2.00000 155 -6.5157 2.00000 156 -6.5143 2.00000 157 -6.4772 2.00000 158 -6.4750 2.00000 159 -6.3774 2.00000 160 -6.3313 2.00000 161 -6.1942 2.00000 162 -6.1911 2.00000 163 -6.1794 2.00000 164 -6.1518 2.00000 165 -6.0395 2.00000 166 -6.0208 2.00000 167 -5.9441 2.00000 168 -5.9288 2.00000 169 -5.7572 2.00000 170 -5.7384 2.00000 171 -5.6862 2.00000 172 -5.6465 2.00000 173 -5.6352 2.00000 174 -5.5883 2.00000 175 -5.5686 2.00000 176 -5.5205 2.00000 177 -5.4737 2.00000 178 -5.4593 2.00000 179 -5.4403 2.00000 180 -5.4358 2.00000 181 -5.3864 2.00000 182 -5.3750 2.00000 183 -5.3718 2.00000 184 -5.3518 2.00000 185 -5.3498 2.00000 186 -5.3297 2.00000 187 -5.3087 2.00000 188 -5.3069 2.00000 189 -5.2856 2.00000 190 -5.2750 2.00000 191 -5.2520 2.00000 192 -5.2398 2.00000 193 -5.2367 2.00000 194 -5.2256 2.00000 195 -5.2162 2.00000 196 -5.2035 2.00000 197 -5.1863 2.00000 198 -5.1750 2.00000 199 -5.1696 2.00000 200 -5.1552 2.00000 201 -5.1341 2.00000 202 -5.1159 2.00000 203 -5.0827 2.00000 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-.192E-02 0.380E-02 0.945E+01 -.684E+02 -.123E+03 -.103E+02 0.754E+02 0.126E+03 0.872E+00 -.695E+01 -.288E+01 -.971E-03 -.503E-03 0.361E-02 0.945E+01 0.684E+02 -.123E+03 -.103E+02 -.754E+02 0.126E+03 0.872E+00 0.695E+01 -.288E+01 -.971E-03 0.503E-03 0.361E-02 ----------------------------------------------------------------------------------------------- -.354E+02 -.662E-10 -.702E+02 0.121E-12 0.000E+00 -.378E-11 0.357E+02 0.000E+00 0.695E+02 -.103E+00 0.469E-10 0.652E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.92358 2.32429 3.91391 0.043872 0.003872 -0.033743 11.98308 7.22671 3.91391 0.043872 -0.003872 -0.033743 1.24705 7.17349 6.57943 -0.007503 0.027712 -0.012084 9.30655 2.37751 6.57943 -0.007503 -0.027712 -0.012084 1.42067 7.17808 10.72964 -0.009031 -0.006302 0.028837 9.48017 2.37292 10.72964 -0.009031 0.006302 0.028837 4.08896 2.44046 8.63020 0.006351 0.021859 -0.094501 12.14846 7.11054 8.63020 0.006351 -0.021859 -0.094501 6.72459 7.22798 5.09992 0.021169 0.006769 -0.237039 14.78409 2.32302 5.09992 0.021169 -0.006769 -0.237039 6.76836 7.11688 12.18357 -0.008692 0.011839 0.001302 14.82786 2.43412 12.18357 -0.008692 -0.011839 0.001302 11.93173 2.35827 8.45351 -0.025884 -0.004629 0.032479 3.87223 7.19273 8.45351 -0.025884 0.004629 0.032479 2.58015 9.28903 4.72866 0.068284 -0.019863 -0.035580 10.63965 0.26197 4.72866 0.068284 0.019863 -0.035580 2.70508 4.95741 12.37992 0.006102 -0.020237 -0.008542 10.76458 4.59359 12.37992 0.006102 0.020237 -0.008542 2.54100 4.80013 4.88414 -0.026141 -0.025499 -0.052786 10.60050 4.75087 4.88414 -0.026141 0.025499 -0.052786 2.71073 0.07840 12.16651 -0.015991 0.010976 0.017658 10.77023 9.47260 12.16651 -0.015991 -0.010976 0.017658 6.87945 2.52391 4.44312 0.016458 0.035912 0.004644 14.93895 7.02709 4.44312 0.016458 -0.035912 0.004644 6.69882 2.39782 12.15678 0.000888 -0.004066 -0.026823 14.75832 7.15318 12.15678 0.000888 0.004066 -0.026823 0.24759 9.42856 8.60699 -0.007602 -0.005763 0.025553 8.30709 0.12244 8.60699 -0.007602 0.005763 0.025553 0.18891 4.93988 8.50992 -0.014151 0.034191 0.018836 8.24841 4.61112 8.50992 -0.014151 -0.034191 0.018836 2.05062 2.42120 8.48180 0.059612 -0.025646 -0.030640 10.11012 7.12980 8.48180 0.059612 0.025646 -0.030640 6.16493 2.32227 8.32703 -0.021510 0.112212 -0.039171 14.22443 7.22873 8.32703 -0.021510 -0.112212 -0.039171 4.11371 4.23247 7.57696 0.018327 -0.020536 0.059986 12.17321 5.31853 7.57696 0.018327 0.020536 0.059986 4.08751 0.60506 9.50125 0.025651 0.029782 0.092087 12.14701 8.94594 9.50125 0.025651 -0.029782 0.092087 4.24318 1.57809 6.62306 0.031038 -0.118214 -0.108463 12.30268 7.97291 6.62306 0.031038 0.118214 -0.108463 4.37413 3.39334 10.37516 0.035735 -0.008818 -0.057678 12.43363 6.15766 10.37516 0.035735 0.008818 -0.057678 7.24872 6.34331 3.15305 0.075773 0.149648 -0.016296 15.30822 3.20769 3.15305 0.075773 -0.149648 -0.016296 7.21868 8.01220 14.07695 0.137812 -0.073635 0.014969 15.27818 1.53880 14.07695 0.137812 0.073635 0.014969 4.76309 6.98414 4.48197 -0.026581 0.096507 0.010104 12.82259 2.56686 4.48197 -0.026581 -0.096507 0.010104 4.75615 7.28948 12.65386 0.058729 0.088555 -0.002282 12.81565 2.26152 12.65386 0.058729 -0.088555 -0.002282 6.63492 9.04597 4.00659 0.022750 -0.037197 0.106688 14.69442 0.50503 4.00659 0.022750 0.037197 0.106688 6.77079 5.28057 13.12950 0.030866 0.018997 -0.053783 14.83029 4.27043 13.12950 0.030866 -0.018997 -0.053783 6.32814 8.11968 6.83876 0.043397 0.092670 -0.064123 14.38764 1.43132 6.83876 0.043397 -0.092670 -0.064123 6.41123 6.37710 10.31603 -0.022902 -0.006746 0.051658 14.47073 3.17390 10.31603 -0.022902 0.006746 0.051658 8.80549 7.34803 5.14180 -0.009836 -0.065110 0.049044 0.74599 2.20297 5.14180 -0.009836 0.065110 0.049044 8.83218 7.01295 11.95657 0.021911 0.010299 0.033756 0.77268 2.53805 11.95657 0.021911 -0.010299 0.033756 6.82936 5.34119 5.85530 0.082184 -0.050926 0.086372 14.88886 4.20981 5.85530 0.082184 0.050926 0.086372 6.78612 8.99850 11.35096 0.002439 0.026969 0.044064 14.84562 0.55250 11.35096 0.002439 -0.026969 0.044064 9.53153 6.34114 8.59070 -0.018369 -0.033366 -0.016180 1.47203 3.20986 8.59070 -0.018369 0.033366 -0.016180 9.57082 7.92707 8.69212 -0.018959 0.011333 0.004238 1.51132 1.62393 8.69212 -0.018959 -0.011333 0.004238 6.70987 3.13504 8.46101 0.021225 -0.006430 0.024145 14.76937 6.41596 8.46101 0.021225 0.006430 0.024145 6.71410 1.56687 8.63972 0.051047 -0.064557 0.042943 14.77360 7.98413 8.63972 0.051047 0.064557 0.042943 11.70927 5.21634 6.71390 -0.023128 0.005822 0.043314 3.64977 4.33466 6.71390 -0.023128 -0.005822 0.043314 11.78106 9.02578 10.43101 -0.026956 0.017526 -0.018134 3.72156 0.52522 10.43101 -0.026956 -0.017526 -0.018134 4.07363 5.12343 8.00197 0.005232 -0.005116 -0.013974 12.13313 4.42757 8.00197 0.005232 0.005116 -0.013974 4.04144 9.24770 9.12985 -0.001469 -0.024931 -0.051637 12.10094 0.30330 9.12985 -0.001469 0.024931 -0.051637 11.81984 5.65789 10.98073 -0.074158 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0.027085 -0.049303 -0.000791 4.15256 6.50090 12.64038 -0.031983 -0.026532 0.009729 12.21206 3.05010 12.64038 -0.031983 0.026532 0.009729 4.17224 7.77846 4.46586 0.030722 -0.046506 0.004688 12.23174 1.77254 4.46586 0.030722 0.046506 0.004688 6.40608 5.23226 14.02553 -0.022047 -0.002116 0.039453 14.46558 4.31874 14.02553 -0.022047 0.002116 0.039453 6.86047 8.93149 3.07015 0.080374 0.008864 -0.024295 14.91997 0.61951 3.07015 0.080374 -0.008864 -0.024295 6.75260 4.34828 12.76876 0.009951 0.029075 0.007954 14.81210 5.20272 12.76876 0.009951 -0.029075 0.007954 6.84717 0.44368 4.24030 -0.050658 -0.073833 -0.045930 14.90667 9.10732 4.24030 -0.050658 0.073833 -0.045930 5.54195 6.48318 9.87608 -0.029670 0.009017 -0.057057 13.60145 3.06782 9.87608 -0.029670 -0.009017 -0.057057 5.56480 7.81812 7.39687 -0.101110 -0.022457 0.077360 13.62430 1.73288 7.39687 -0.101110 0.022457 0.077360 6.95329 5.74889 9.78659 0.011330 -0.011501 -0.023247 15.01279 3.80211 9.78659 0.011330 0.011501 -0.023247 6.98818 8.56672 7.43216 0.016953 0.031059 0.064515 15.04768 0.98428 7.43216 0.016953 -0.031059 0.064515 9.40194 6.22910 12.17680 -0.030812 -0.012381 -0.030136 1.34244 3.32190 12.17680 -0.030812 0.012381 -0.030136 9.37337 8.16029 5.12161 -0.012021 0.072658 0.055850 1.31387 1.39071 5.12161 -0.012021 -0.072658 0.055850 9.35394 6.57831 5.42363 -0.032090 0.065436 0.018308 1.29444 2.97269 5.42363 -0.032090 -0.065436 0.018308 9.43772 7.79944 11.94717 -0.005282 -0.019055 -0.036460 1.37822 1.75156 11.94717 -0.005282 0.019055 -0.036460 7.23509 5.16972 6.74824 -0.060544 0.010280 -0.008106 15.29459 4.38128 6.74824 -0.060544 -0.010280 -0.008106 7.23801 9.11087 10.48735 0.006019 -0.003822 -0.066654 15.29751 0.44013 10.48735 0.006019 0.003822 -0.066654 6.78762 4.46057 5.40735 -0.008791 0.016271 -0.006235 14.84712 5.09043 5.40735 -0.008791 -0.016271 -0.006235 6.68516 0.36610 11.71816 -0.018980 -0.013282 -0.031809 14.74466 9.18490 11.71816 -0.018980 0.013282 -0.031809 ----------------------------------------------------------------------------------- total drift: 0.152111 -0.000000 -0.104626 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.3919689789 eV energy without entropy= -647.3919689789 energy(sigma->0) = -647.39196898 d Force = 0.9417009E-02[ 0.845E-02, 0.104E-01] d Energy = 0.9490141E-02-0.731E-04 d Force = 0.4327908E+00[ 0.459E+00, 0.406E+00] d Ewald = 0.4328103E+00-0.195E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009490 1 .order -0.009417 -0.010387 -0.008447 (g-gl).g = 0.681E-01 g.g = 0.696E-01 gl.gl = 0.390E-01 g(Force) = 0.696E-01 g(Stress)= 0.000E+00 ortho =-0.275E-03 gamma = 1.74357 trial = 0.15027 opt step = 0.60106 (harmonic = 0.80463) maximal distance =0.02582926 next E = -647.410288 (d E = -0.02781) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.3158137E-03 (-0.8681883E+00) number of electron 479.9999908 magnetization augmentation part 17.5352473 magnetization free energy = -0.639996748842E+03 energy without entropy= -0.639996748842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1729575E-01 (-0.1951280E-01) number of electron 479.9999908 magnetization augmentation part 17.5366452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8184 0.8184 free energy = -0.640014044591E+03 energy without entropy= -0.640014044591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8724985E-03 (-0.3629455E-03) number of electron 479.9999908 magnetization augmentation part 17.5381123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 1.0471 1.9282 free energy = -0.640013172093E+03 energy without entropy= -0.640013172093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3674565E-03 (-0.3124320E-03) number of electron 479.9999908 magnetization augmentation part 17.5382883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 2.2581 1.0521 0.8146 free energy = -0.640012804636E+03 energy without entropy= -0.640012804636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1100496E-03 (-0.6312832E-04) number of electron 479.9999908 magnetization augmentation part 17.5382543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 2.4153 1.0753 1.0753 0.7875 free energy = -0.640012914686E+03 energy without entropy= -0.640012914686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.4998787E-04 (-0.6024448E-05) number of electron 479.9999908 magnetization augmentation part 17.5382543 magnetization free energy = -0.640012964674E+03 energy without entropy= -0.640012964674E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1569 2 -40.1569 3 -39.3314 4 -39.3314 5 -38.6329 6 -38.6329 7 -42.3372 8 -42.3372 9 -43.3010 10 -43.3010 11 -42.2309 12 -42.2309 13 -97.2955 14 -97.2955 15 -97.5818 16 -97.5818 17 -96.1197 18 -96.1197 19 -97.5840 20 -97.5840 21 -96.2285 22 -96.2285 23 -97.4858 24 -97.4858 25 -96.3390 26 -96.3390 27 -97.3382 28 -97.3382 29 -97.4468 30 -97.4468 31 -78.6220 32 -78.6220 33 -78.8128 34 -78.8128 35 -78.6422 36 -78.6422 37 -78.2706 38 -78.2706 39 -79.3534 40 -79.3534 41 -77.9773 42 -77.9773 43 -80.2640 44 -80.2640 45 -79.2533 46 -79.2533 47 -79.3286 48 -79.3286 49 -78.1099 50 -78.1099 51 -79.7658 52 -79.7658 53 -78.4868 54 -78.4868 55 -79.0980 56 -79.0980 57 -78.5511 58 -78.5511 59 -79.4977 60 -79.4977 61 -78.0792 62 -78.0792 63 -79.1587 64 -79.1587 65 -78.2310 66 -78.2310 67 -42.1241 68 -42.1241 69 -42.0883 70 -42.0883 71 -42.3063 72 -42.3063 73 -42.3138 74 -42.3138 75 -42.2207 76 -42.2207 77 -41.3018 78 -41.3018 79 -42.1055 80 -42.1055 81 -41.9351 82 -41.9351 83 -41.1457 84 -41.1457 85 -42.7801 86 -42.7801 87 -41.2488 88 -41.2488 89 -43.0487 90 -43.0487 91 -42.9504 92 -42.9504 93 -43.9057 94 -43.9057 95 -44.1445 96 -44.1445 97 -43.1334 98 -43.1334 99 -42.6883 100 -42.6883 101 -41.4335 102 -41.4335 103 -41.3686 104 -41.3686 105 -42.7072 106 -42.7072 107 -42.5683 108 -42.5683 109 -43.7601 110 -43.7601 111 -41.5012 112 -41.5012 113 -42.8445 114 -42.8445 115 -42.1578 116 -42.1578 117 -42.3452 118 -42.3452 119 -42.0326 120 -42.0326 121 -42.3283 122 -42.3283 123 -41.3093 124 -41.3093 125 -42.8069 126 -42.8069 127 -43.0591 128 -43.0591 129 -41.4250 130 -41.4250 131 -42.4233 132 -42.4233 133 -41.8850 134 -41.8850 135 -42.6408 136 -42.6408 137 -41.5367 138 -41.5367 E-fermi : -3.4770 XC(G=0): -3.6778 alpha+bet : -2.6498 Fermi energy: -3.4769844587 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8818 2.00000 2 -32.8818 2.00000 3 -32.0479 2.00000 4 -32.0479 2.00000 5 -31.3496 2.00000 6 -31.3496 2.00000 7 -24.9580 2.00000 8 -24.9580 2.00000 9 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0.945E+01 -.686E+02 -.123E+03 -.104E+02 0.757E+02 0.126E+03 0.871E+00 -.702E+01 -.292E+01 0.603E-03 0.938E-03 -.107E-02 0.945E+01 0.686E+02 -.123E+03 -.104E+02 -.757E+02 0.126E+03 0.871E+00 0.702E+01 -.292E+01 0.603E-03 -.938E-03 -.107E-02 ----------------------------------------------------------------------------------------------- -.366E+02 -.370E-10 -.712E+02 0.215E-12 -.142E-13 -.369E-12 0.367E+02 0.000E+00 0.707E+02 0.169E-01 -.690E-11 0.415E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.92560 2.32291 3.91594 0.049791 0.008772 -0.037979 11.98510 7.22809 3.91594 0.049791 -0.008772 -0.037979 1.24121 7.17918 6.58558 -0.002435 0.009990 -0.026189 9.30071 2.37182 6.58558 -0.002435 -0.009990 -0.026189 1.41788 7.17855 10.73501 -0.002641 -0.009745 0.025768 9.47738 2.37245 10.73501 -0.002641 0.009745 0.025768 4.08864 2.44220 8.62960 0.006636 0.011034 -0.109179 12.14814 7.10880 8.62960 0.006636 -0.011034 -0.109179 6.72128 7.23210 5.09864 0.041277 -0.016996 -0.245413 14.78078 2.31890 5.09864 0.041277 0.016996 -0.245413 6.76821 7.11694 12.18762 -0.007227 0.012216 -0.044700 14.82771 2.43406 12.18762 -0.007227 -0.012216 -0.044700 11.93153 2.35874 8.45658 -0.026506 -0.011188 0.024850 3.87203 7.19226 8.45658 -0.026506 0.011188 0.024850 2.58514 9.29085 4.72909 0.053013 -0.037059 -0.027212 10.64464 0.26015 4.72909 0.053013 0.037059 -0.027212 2.70538 4.95607 12.37855 0.012089 -0.016897 -0.011597 10.76488 4.59493 12.37855 0.012089 0.016897 -0.011597 2.53798 4.79653 4.88340 -0.025190 -0.010601 -0.039452 10.59748 4.75447 4.88340 -0.025190 0.010601 -0.039452 2.70859 0.07951 12.16270 -0.010964 0.005970 0.017867 10.76809 9.47149 12.16270 -0.010964 -0.005970 0.017867 6.88293 2.52941 4.43561 0.019183 0.035414 0.009686 14.94243 7.02159 4.43561 0.019183 -0.035414 0.009686 6.69997 2.39739 12.15234 -0.005741 0.002466 -0.022614 14.75947 7.15361 12.15234 -0.005741 -0.002466 -0.022614 0.24611 9.42986 8.61230 -0.006513 -0.001149 0.019742 8.30561 0.12114 8.61230 -0.006513 0.001149 0.019742 0.18375 4.94009 8.51349 0.001860 0.032250 0.018333 8.24325 4.61091 8.51349 0.001860 -0.032250 0.018333 2.04969 2.42234 8.47760 0.042917 0.035240 -0.026939 10.10919 7.12866 8.47760 0.042917 -0.035240 -0.026939 6.16772 2.32427 8.31876 -0.049356 -0.004464 -0.016651 14.22722 7.22673 8.31876 -0.049356 0.004464 -0.016651 4.11059 4.23231 7.57938 -0.011476 -0.055961 -0.042063 12.17009 5.31869 7.57938 -0.011476 0.055961 -0.042063 4.08975 0.60734 9.50192 0.014158 -0.019050 0.059891 12.14925 8.94366 9.50192 0.014158 0.019050 0.059891 4.24306 1.57317 6.62653 -0.043341 -0.088813 -0.090374 12.30256 7.97783 6.62653 -0.043341 0.088813 -0.090374 4.37602 3.39339 10.37145 0.053749 -0.006448 0.005068 12.43552 6.15761 10.37145 0.053749 0.006448 0.005068 7.25292 6.34127 3.15041 0.071505 -0.037811 -0.036428 15.31242 3.20973 3.15041 0.071505 0.037811 -0.036428 7.22382 8.01426 14.08349 0.054936 -0.030971 0.009679 15.28332 1.53674 14.08349 0.054936 0.030971 0.009679 4.76113 6.98562 4.48271 -0.077972 0.015888 0.041570 12.82063 2.56538 4.48271 -0.077972 -0.015888 0.041570 4.75677 7.28999 12.65642 -0.005541 0.058163 -0.011312 12.81627 2.26101 12.65642 -0.005541 -0.058163 -0.011312 6.62792 9.04824 4.00109 0.082876 -0.109565 -0.092584 14.68742 0.50276 4.00109 0.082876 0.109565 -0.092584 6.76760 5.27921 13.12837 0.006603 0.039475 0.021434 14.82710 4.27179 13.12837 0.006603 -0.039475 0.021434 6.32661 8.12147 6.83793 0.049159 0.107663 -0.027509 14.38611 1.42953 6.83793 0.049159 -0.107663 -0.027509 6.40977 6.37761 10.31508 -0.025227 -0.029714 0.020561 14.46927 3.17339 10.31508 -0.025227 0.029714 0.020561 8.80480 7.35546 5.14549 -0.105687 0.118735 0.009307 0.74530 2.19554 5.14549 -0.105687 -0.118735 0.009307 8.83258 7.01293 11.96160 0.006048 -0.034420 0.022693 0.77308 2.53807 11.96160 0.006048 0.034420 0.022693 6.83363 5.34238 5.85585 0.053009 0.007336 0.037105 14.89313 4.20862 5.85585 0.053009 -0.007336 0.037105 6.78748 8.99951 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0.052539 15.04970 0.98550 7.43152 -0.029750 -0.008327 0.052539 9.40125 6.22592 12.17594 -0.040283 0.009174 -0.026272 1.34175 3.32508 12.17594 -0.040283 -0.009174 -0.026272 9.37469 8.16754 5.12843 -0.038243 0.043717 0.046497 1.31519 1.38346 5.12843 -0.038243 -0.043717 0.046497 9.35029 6.58854 5.42463 0.069117 -0.089956 0.078150 1.29079 2.96246 5.42463 0.069117 0.089956 0.078150 9.44109 7.79642 11.94466 0.000357 -0.003980 -0.028611 1.38159 1.75458 11.94466 0.000357 0.003980 -0.028611 7.23262 5.17017 6.75043 -0.038720 -0.000152 0.018914 15.29212 4.38083 6.75043 -0.038720 0.000152 0.018914 7.23993 9.11423 10.48370 -0.014735 -0.022486 -0.022437 15.29943 0.43677 10.48370 -0.014735 0.022486 -0.022437 6.79429 4.46412 5.40427 -0.008269 -0.013778 -0.006616 14.85379 5.08688 5.40427 -0.008269 0.013778 -0.006616 6.68794 0.36392 11.71638 -0.035024 0.080150 0.003928 14.74744 9.18708 11.71638 -0.035024 -0.080150 0.003928 ----------------------------------------------------------------------------------- total drift: 0.159446 -0.000000 -0.097602 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4088735793 eV energy without entropy= -647.4088735793 energy(sigma->0) = -647.40887358 d Force = 0.1671128E-01[ 0.808E-02, 0.253E-01] d Energy = 0.1690460E-01-0.193E-03 d Force = 0.1615186E+01[ 0.185E+01, 0.138E+01] d Ewald = 0.1615809E+01-0.623E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1985168E-02 (-0.1922915E+00) number of electron 479.9999914 magnetization augmentation part 17.5323698 magnetization free energy = -0.640010929517E+03 energy without entropy= -0.640010929517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4001141E-02 (-0.4460555E-02) number of electron 479.9999914 magnetization augmentation part 17.5329149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7996 0.7996 free energy = -0.640014930658E+03 energy without entropy= -0.640014930658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1947104E-03 (-0.7976178E-04) number of electron 479.9999914 magnetization augmentation part 17.5338131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4845 1.0426 1.9263 free energy = -0.640014735948E+03 energy without entropy= -0.640014735948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4534891E-04 (-0.7469743E-04) number of electron 479.9999914 magnetization augmentation part 17.5338131 magnetization free energy = -0.640014690599E+03 energy without entropy= -0.640014690599E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1535 2 -40.1535 3 -39.3405 4 -39.3405 5 -38.6382 6 -38.6382 7 -42.3412 8 -42.3412 9 -43.3086 10 -43.3086 11 -42.2418 12 -42.2418 13 -97.3020 14 -97.3020 15 -97.5888 16 -97.5888 17 -96.1283 18 -96.1283 19 -97.5828 20 -97.5828 21 -96.2375 22 -96.2375 23 -97.4837 24 -97.4837 25 -96.3481 26 -96.3481 27 -97.3475 28 -97.3475 29 -97.4533 30 -97.4533 31 -78.6288 32 -78.6288 33 -78.8185 34 -78.8185 35 -78.6485 36 -78.6485 37 -78.2739 38 -78.2739 39 -79.3589 40 -79.3589 41 -77.9816 42 -77.9816 43 -80.2579 44 -80.2579 45 -79.2598 46 -79.2598 47 -79.3319 48 -79.3319 49 -78.1159 50 -78.1159 51 -79.7701 52 -79.7701 53 -78.4954 54 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0.00000 0.00000 vdW -9.36936 -7.90684 -7.93548 0.00000 0.00000 0.13801 ------------------------------------------------------------------------------------- Total -5.94069 -4.16353 -3.19290 0.00000 0.00000 -0.21525 in kB -2.37787 -1.66653 -1.27801 0.00000 0.00000 -0.08616 external pressure = -1.77 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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2.32226 3.91689 0.052675 0.009941 -0.039801 11.98605 7.22874 3.91689 0.052675 -0.009941 -0.039801 1.23847 7.18184 6.58846 0.000203 0.008751 -0.034666 9.29797 2.36916 6.58846 0.000203 -0.008751 -0.034666 1.41657 7.17876 10.73752 0.001518 -0.011245 0.021583 9.47607 2.37224 10.73752 0.001518 0.011245 0.021583 4.08849 2.44302 8.62932 0.007132 0.005377 -0.116493 12.14799 7.10798 8.62932 0.007132 -0.005377 -0.116493 6.71973 7.23403 5.09804 0.049258 -0.024915 -0.252838 14.77923 2.31697 5.09804 0.049258 0.024915 -0.252838 6.76813 7.11697 12.18952 -0.005453 0.013912 -0.064312 14.82763 2.43403 12.18952 -0.005453 -0.013912 -0.064312 11.93144 2.35896 8.45801 -0.025828 -0.014223 0.020757 3.87194 7.19204 8.45801 -0.025828 0.014223 0.020757 2.58748 9.29171 4.72930 0.044946 -0.045105 -0.023608 10.64698 0.25929 4.72930 0.044946 0.045105 -0.023608 2.70553 4.95544 12.37791 0.014809 -0.013956 -0.011662 10.76503 4.59556 12.37791 0.014809 0.013956 -0.011662 2.53657 4.79484 4.88305 -0.023533 -0.003082 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0.042687 0.046901 4.24301 1.57086 6.62816 -0.083680 -0.074954 -0.080777 12.30251 7.98014 6.62816 -0.083680 0.074954 -0.080777 4.37691 3.39341 10.36971 0.063436 -0.013199 0.034635 12.43641 6.15759 10.36971 0.063436 0.013199 0.034635 7.25488 6.34031 3.14917 0.073498 -0.127057 -0.025035 15.31438 3.21069 3.14917 0.073498 0.127057 -0.025035 7.22623 8.01522 14.08656 0.005060 -0.017790 -0.005438 15.28573 1.53578 14.08656 0.005060 0.017790 -0.005438 4.76022 6.98631 4.48305 -0.103999 -0.021385 0.053501 12.81972 2.56469 4.48305 -0.103999 0.021385 0.053501 4.75706 7.29023 12.65762 -0.043741 0.040211 -0.020418 12.81656 2.26077 12.65762 -0.043741 -0.040211 -0.020418 6.62465 9.04931 3.99852 0.119844 -0.161055 -0.188970 14.68415 0.50169 3.99852 0.119844 0.161055 -0.188970 6.76610 5.27857 13.12784 -0.000944 0.052990 0.063252 14.82560 4.27243 13.12784 -0.000944 -0.052990 0.063252 6.32590 8.12231 6.83755 0.052128 0.109083 -0.015527 14.38540 1.42869 6.83755 0.052128 -0.109083 -0.015527 6.40909 6.37785 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-0.029523 0.013934 -0.051530 14.90064 9.11025 4.24286 -0.029523 -0.013934 -0.051530 5.54155 6.48702 9.86865 0.022453 0.010297 -0.015129 13.60105 3.06398 9.86865 0.022453 -0.010297 -0.015129 5.56137 7.81535 7.39407 -0.040101 0.014683 0.067221 13.62087 1.73565 7.39407 -0.040101 -0.014683 0.067221 6.95271 5.74974 9.78301 -0.027616 0.036255 0.027059 15.01221 3.80126 9.78301 -0.027616 -0.036255 0.027059 6.99115 8.56493 7.43122 -0.051146 -0.002608 0.046321 15.05065 0.98607 7.43122 -0.051146 0.002608 0.046321 9.40093 6.22443 12.17553 -0.044433 0.019879 -0.025603 1.34143 3.32657 12.17553 -0.044433 -0.019879 -0.025603 9.37531 8.17093 5.13162 -0.049983 0.028885 0.041005 1.31581 1.38007 5.13162 -0.049983 -0.028885 0.041005 9.34858 6.59334 5.42510 0.118169 -0.165689 0.105810 1.28908 2.95766 5.42510 0.118169 0.165689 0.105810 9.44267 7.79500 11.94348 0.002448 0.001959 -0.026071 1.38317 1.75600 11.94348 0.002448 -0.001959 -0.026071 7.23147 5.17038 6.75146 -0.028861 -0.005356 0.030819 15.29097 4.38062 6.75146 -0.028861 0.005356 0.030819 7.24083 9.11581 10.48199 -0.023894 -0.031217 -0.001780 15.30033 0.43519 10.48199 -0.023894 0.031217 -0.001780 6.79741 4.46578 5.40283 -0.008487 -0.028010 -0.006817 14.85691 5.08522 5.40283 -0.008487 0.028010 -0.006817 6.68925 0.36290 11.71554 -0.041911 0.123421 0.020513 14.74875 9.18810 11.71554 -0.041911 -0.123421 0.020513 ----------------------------------------------------------------------------------- total drift: 0.085580 0.000000 -0.045984 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4107019199 eV energy without entropy= -647.4107019199 energy(sigma->0) = -647.41070192 d Force = 0.1489613E-02[-0.804E-03, 0.378E-02] d Energy = 0.1828341E-02-0.339E-03 d Force = 0.9185160E+00[ 0.970E+00, 0.867E+00] d Ewald = 0.9185893E+00-0.733E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.5756579E-02 (-0.4105055E+00) number of electron 479.9999921 magnetization augmentation part 17.5294260 magnetization free energy = -0.640020492527E+03 energy without entropy= -0.640020492527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.8473842E-02 (-0.9585097E-02) number of electron 479.9999921 magnetization augmentation part 17.5297277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8243 0.8243 free energy = -0.640028966368E+03 energy without entropy= -0.640028966368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5257561E-03 (-0.1669158E-03) number of electron 479.9999921 magnetization augmentation part 17.5304720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 1.0681 1.8748 free energy = -0.640028440612E+03 energy without entropy= -0.640028440612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1869472E-03 (-0.1590563E-03) number of electron 479.9999921 magnetization augmentation part 17.5310253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3572 2.1683 1.0733 0.8299 free energy = -0.640028253665E+03 energy without entropy= -0.640028253665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7192240E-04 (-0.3196175E-04) number of electron 479.9999921 magnetization augmentation part 17.5310253 magnetization free energy = -0.640028325587E+03 energy without entropy= -0.640028325587E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1501 2 -40.1501 3 -39.3525 4 -39.3525 5 -38.6441 6 -38.6441 7 -42.3469 8 -42.3469 9 -43.3197 10 -43.3197 11 -42.2545 12 -42.2545 13 -97.3143 14 -97.3143 15 -97.5925 16 -97.5925 17 -96.1379 18 -96.1379 19 -97.5811 20 -97.5811 21 -96.2439 22 -96.2439 23 -97.4864 24 -97.4864 25 -96.3633 26 -96.3633 27 -97.3572 28 -97.3572 29 -97.4629 30 -97.4629 31 -78.6383 32 -78.6383 33 -78.8261 34 -78.8261 35 -78.6616 36 -78.6616 37 -78.2813 38 -78.2813 39 -79.3676 40 -79.3676 41 -77.9850 42 -77.9850 43 -80.2617 44 -80.2617 45 -79.2586 46 -79.2586 47 -79.3394 48 -79.3394 49 -78.1296 50 -78.1296 51 -79.7854 52 -79.7854 53 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0.001 0.003 0.003 0.000 -0.000 -0.009 0.011 -0.112 0.008 -0.010 0.099 0.001 0.000 -0.001 0.003 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1229532 Edisp (eV): -7.39570 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 91390.52633 92649.14961************ -0.00000 0.00000 48.71933 Hartree 99137.90984 99573.10805-91943.58398 0.00000 -0.00000 37.14001 E(xc) -2039.10916 -2033.17896 -2043.25910 0.00000 -0.00000 0.17501 Local ************************188188.88795 -0.00000 0.00000 -85.32474 n-local 78.86897 82.70865 78.64424 0.00000 0.00000 -0.12995 augment -43.04541 -55.40589 -34.15664 0.00000 0.00000 0.06308 Kinetic 8310.16657 8084.11529 8467.78151 0.00000 -0.00000 -0.92107 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.37061 -7.92452 -7.94520 0.00000 0.00000 0.13625 ------------------------------------------------------------------------------------- Total -5.88048 -4.89632 -2.91672 0.00000 0.00000 -0.14209 in kB -2.35376 -1.95984 -1.16747 0.00000 0.00000 -0.05687 external pressure = -1.83 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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2.32158 3.91756 0.048029 0.014883 -0.042375 11.98796 7.22942 3.91756 0.048029 -0.014883 -0.042375 1.23500 7.18533 6.59164 0.007563 0.002842 -0.040533 9.29450 2.36567 6.59164 0.007563 -0.002842 -0.040533 1.41494 7.17888 10.74100 0.005307 -0.011082 0.017730 9.47444 2.37212 10.74100 0.005307 0.011082 0.017730 4.08839 2.44413 8.62740 0.007067 -0.005930 -0.099416 12.14789 7.10687 8.62740 0.007067 0.005930 -0.099416 6.71843 7.23614 5.09388 0.047106 -0.022756 -0.219082 14.77793 2.31486 5.09388 0.047106 0.022756 -0.219082 6.76797 7.11719 12.19106 -0.002334 0.010439 -0.077528 14.82747 2.43381 12.19106 -0.002334 -0.010439 -0.077528 11.93098 2.35904 8.46011 -0.022496 -0.011865 0.013716 3.87148 7.19196 8.46011 -0.022496 0.011865 0.013716 2.59105 9.29218 4.72924 0.037239 -0.054541 -0.022145 10.65055 0.25882 4.72924 0.037239 0.054541 -0.022145 2.70591 4.95445 12.37694 0.020289 -0.011934 -0.015574 10.76541 4.59655 12.37694 0.020289 0.011934 -0.015574 2.53446 4.79266 4.88216 -0.032257 -0.004850 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-0.042176 -0.034503 -0.068665 14.89781 9.11125 4.24320 -0.042176 0.034503 -0.068665 5.54168 6.48871 9.86544 0.027662 0.012094 -0.005525 13.60118 3.06229 9.86544 0.027662 -0.012094 -0.005525 5.55944 7.81443 7.39384 0.040707 0.051571 0.015234 13.61894 1.73657 7.39384 0.040707 -0.051571 0.015234 6.95211 5.75056 9.78192 -0.025383 0.033368 0.029238 15.01161 3.80044 9.78192 -0.025383 -0.033368 0.029238 6.99167 8.56417 7.43146 -0.048112 0.001273 0.055378 15.05117 0.98683 7.43146 -0.048112 -0.001273 0.055378 9.39992 6.22281 12.17467 -0.022511 -0.002407 -0.012678 1.34042 3.32819 12.17467 -0.022511 0.002407 -0.012678 9.37542 8.17562 5.13623 -0.046881 0.049286 0.032496 1.31592 1.37538 5.13623 -0.046881 -0.049286 0.032496 9.34800 6.59718 5.42712 0.026633 -0.053878 0.059620 1.28850 2.95382 5.42712 0.026633 0.053878 0.059620 9.44471 7.79323 11.94164 -0.006373 -0.007312 -0.020326 1.38521 1.75777 11.94164 -0.006373 0.007312 -0.020326 7.22961 5.17057 6.75317 -0.014244 -0.009460 0.048232 15.28911 4.38043 6.75317 -0.014244 0.009460 0.048232 7.24165 9.11739 10.47979 -0.022624 -0.041934 -0.000642 15.30115 0.43361 10.47979 -0.022624 0.041934 -0.000642 6.80126 4.46751 5.40091 -0.006180 -0.010714 0.013015 14.86076 5.08349 5.40091 -0.006180 0.010714 0.013015 6.69034 0.36327 11.71476 -0.037480 0.057237 -0.006022 14.74984 9.18773 11.71476 -0.037480 -0.057237 -0.006022 ----------------------------------------------------------------------------------- total drift: 0.086475 0.000000 -0.032002 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4240267662 eV energy without entropy= -647.4240267662 energy(sigma->0) = -647.42402677 d Force = 0.1301410E-01[ 0.844E-02, 0.176E-01] d Energy = 0.1332485E-01-0.311E-03 d Force = 0.7661439E+01[ 0.775E+01, 0.757E+01] d Ewald = 0.7661315E+01 0.124E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013325 1 .order -0.013014 -0.017590 -0.008439 (g-gl).g = 0.668E-01 g.g = 0.667E-01 gl.gl = 0.696E-01 g(Force) = 0.667E-01 g(Stress)= 0.000E+00 ortho =-0.381E-02 gamma = 0.95906 trial = 0.27904 opt step = 0.53635 (harmonic = 0.53635) maximal distance =0.02182769 next E = -647.427607 (d E = -0.01690) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2946284E-02 (-0.3484725E+00) number of electron 479.9999936 magnetization augmentation part 17.5260644 magnetization free energy = -0.640025307381E+03 energy without entropy= -0.640025307381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7300703E-02 (-0.8187642E-02) number of electron 479.9999936 magnetization augmentation part 17.5263539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8139 0.8139 free energy = -0.640032608084E+03 energy without entropy= -0.640032608084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4371283E-03 (-0.1379866E-03) number of electron 479.9999936 magnetization augmentation part 17.5270840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4901 1.0540 1.9262 free energy = -0.640032170956E+03 energy without entropy= -0.640032170956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1569937E-03 (-0.1411229E-03) number of electron 479.9999936 magnetization augmentation part 17.5275960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 2.1642 1.0773 0.8155 free energy = -0.640032013962E+03 energy without entropy= -0.640032013962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.6360766E-04 (-0.2830048E-04) number of electron 479.9999936 magnetization augmentation part 17.5275960 magnetization free energy = -0.640032077569E+03 energy without entropy= -0.640032077569E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1476 2 -40.1476 3 -39.3637 4 -39.3637 5 -38.6495 6 -38.6495 7 -42.3525 8 -42.3525 9 -43.3299 10 -43.3299 11 -42.2660 12 -42.2660 13 -97.3256 14 -97.3256 15 -97.5963 16 -97.5963 17 -96.1467 18 -96.1467 19 -97.5800 20 -97.5800 21 -96.2500 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0.024938 1.31602 1.37105 5.14047 -0.045729 -0.066710 0.024938 9.34747 6.60073 5.42898 -0.056929 0.047229 0.017464 1.28797 2.95027 5.42898 -0.056929 -0.047229 0.017464 9.44658 7.79160 11.93994 -0.015145 -0.016277 -0.015153 1.38708 1.75940 11.93994 -0.015145 0.016277 -0.015153 7.22790 5.17075 6.75476 -0.001705 -0.013299 0.064018 15.28740 4.38025 6.75476 -0.001705 0.013299 0.064018 7.24240 9.11885 10.47777 -0.021808 -0.052026 0.000730 15.30190 0.43215 10.47777 -0.021808 0.052026 0.000730 6.80480 4.46910 5.39914 -0.004571 0.005253 0.031443 14.86430 5.08190 5.39914 -0.004571 -0.005253 0.031443 6.69134 0.36361 11.71404 -0.033924 -0.002815 -0.030003 14.75084 9.18739 11.71404 -0.033924 0.002815 -0.030003 ----------------------------------------------------------------------------------- total drift: 0.143593 0.000000 -0.020655 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4274560249 eV energy without entropy= -647.4274560249 energy(sigma->0) = -647.42745602 d Force = 0.3323738E-02[-0.113E-02, 0.778E-02] d Energy = 0.3429259E-02-0.106E-03 d Force = 0.7225967E+01[ 0.730E+01, 0.715E+01] d Ewald = 0.7225875E+01 0.924E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.4169681E-02 (-0.2767624E+00) number of electron 479.9999952 magnetization augmentation part 17.5279752 magnetization free energy = -0.640036183643E+03 energy without entropy= -0.640036183643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.6153181E-02 (-0.6892424E-02) number of electron 479.9999952 magnetization augmentation part 17.5282452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8207 0.8207 free energy = -0.640042336824E+03 energy without entropy= -0.640042336824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2940362E-03 (-0.1066305E-03) number of electron 479.9999952 magnetization augmentation part 17.5287239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5363 1.0370 2.0357 free energy = -0.640042042788E+03 energy without entropy= -0.640042042788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9699591E-04 (-0.1154574E-03) number of electron 479.9999952 magnetization augmentation part 17.5295482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3514 2.2212 1.0529 0.7800 free energy = -0.640041945792E+03 energy without entropy= -0.640041945792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4343603E-04 (-0.2153561E-04) number of electron 479.9999952 magnetization augmentation part 17.5295482 magnetization free energy = -0.640041989228E+03 energy without entropy= -0.640041989228E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1496 2 -40.1496 3 -39.3729 4 -39.3729 5 -38.6497 6 -38.6497 7 -42.3602 8 -42.3602 9 -43.3441 10 -43.3441 11 -42.2745 12 -42.2745 13 -97.3226 14 -97.3226 15 -97.6109 16 -97.6109 17 -96.1463 18 -96.1463 19 -97.5797 20 -97.5797 21 -96.2554 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105 -42.7357 106 -42.7357 107 -42.6054 108 -42.6054 109 -43.8544 110 -43.8544 111 -41.5321 112 -41.5321 113 -42.9050 114 -42.9050 115 -42.1484 116 -42.1484 117 -42.3138 118 -42.3138 119 -42.0308 120 -42.0308 121 -42.3362 122 -42.3362 123 -41.3363 124 -41.3363 125 -42.8100 126 -42.8100 127 -43.0017 128 -43.0017 129 -41.4365 130 -41.4365 131 -42.4431 132 -42.4431 133 -41.8756 134 -41.8756 135 -42.6396 136 -42.6396 137 -41.5274 138 -41.5274 E-fermi : -3.5020 XC(G=0): -3.6762 alpha+bet : -2.6498 Fermi energy: -3.5020004373 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8745 2.00000 2 -32.8745 2.00000 3 -32.0883 2.00000 4 -32.0883 2.00000 5 -31.3672 2.00000 6 -31.3672 2.00000 7 -24.9929 2.00000 8 -24.9928 2.00000 9 -24.4421 2.00000 10 -24.4419 2.00000 11 -24.0805 2.00000 12 -24.0777 2.00000 13 -24.0560 2.00000 14 -24.0530 2.00000 15 -23.9523 2.00000 16 -23.9522 2.00000 17 -23.9475 2.00000 18 -23.9470 2.00000 19 -23.7383 2.00000 20 -23.7377 2.00000 21 -23.6007 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0.003303 -0.002556 0.010726 5.20653 1.47848 6.50868 -0.007706 -0.061083 0.018363 13.26603 8.07252 6.50868 -0.007706 0.061083 0.018363 0.09049 1.20692 13.98920 -0.003500 0.056189 0.011110 8.14999 8.34408 13.98920 -0.003500 -0.056189 0.011110 0.04554 3.67332 3.34639 0.047308 0.004677 0.013609 8.10504 5.87768 3.34639 0.047308 -0.004677 0.013609 6.65184 5.62385 2.87321 -0.078066 -0.054576 -0.029946 14.71134 3.92715 2.87321 -0.078066 0.054576 -0.029946 6.69838 8.81164 14.28618 -0.053142 0.018632 0.022688 14.75788 0.73936 14.28618 -0.053142 -0.018632 0.022688 12.21549 3.32234 4.69940 -0.027814 0.048843 0.007824 4.15599 6.22866 4.69940 -0.027814 -0.048843 0.007824 12.24010 1.46667 12.51526 -0.009317 -0.017598 0.004124 4.18060 8.08433 12.51526 -0.009317 0.017598 0.004124 4.15116 6.50242 12.63956 0.018287 0.006537 0.014032 12.21066 3.04858 12.63956 0.018287 -0.006537 0.014032 4.15914 7.77674 4.46671 0.000209 0.022531 -0.003832 12.21864 1.77426 4.46671 0.000209 -0.022531 -0.003832 6.40277 5.22482 14.02703 -0.008508 -0.003445 0.009738 14.46227 4.32618 14.02703 -0.008508 0.003445 0.009738 6.92142 8.93867 3.06970 0.063071 0.009400 -0.026878 14.98092 0.61233 3.06970 0.063071 -0.009400 -0.026878 6.75040 4.34674 12.76552 0.003047 0.039228 0.004859 14.80990 5.20426 12.76552 0.003047 -0.039228 0.004859 6.83248 0.43672 4.24245 -0.040988 -0.020066 -0.054487 14.89198 9.11428 4.24245 -0.040988 0.020066 -0.054487 5.54245 6.49190 9.85988 0.005233 0.018985 -0.003381 13.60195 3.05910 9.85988 0.005233 -0.018985 -0.003381 5.55788 7.81418 7.39293 0.070336 0.068418 -0.002983 13.61738 1.73682 7.39293 0.070336 -0.068418 -0.002983 6.95066 5.75251 9.78053 -0.007458 0.011629 0.020418 15.01016 3.79849 9.78053 -0.007458 -0.011629 0.020418 6.99184 8.56292 7.43290 -0.068549 -0.009762 0.040124 15.05134 0.98808 7.43290 -0.068549 0.009762 0.040124 9.39810 6.21960 12.17314 -0.005316 -0.015177 0.000894 1.33860 3.33140 12.17314 -0.005316 0.015177 0.000894 9.37489 8.18492 5.14469 -0.064851 0.036807 0.020034 1.31539 1.36608 5.14469 -0.064851 -0.036807 0.020034 9.34608 6.60469 5.43094 -0.071142 0.064463 0.010728 1.28658 2.94631 5.43094 -0.071142 -0.064463 0.010728 9.44803 7.78986 11.93816 -0.015854 -0.011883 -0.011181 1.38853 1.76114 11.93816 -0.015854 0.011883 -0.011181 7.22633 5.17070 6.75720 -0.021722 0.003365 0.000942 15.28583 4.38030 6.75720 -0.021722 -0.003365 0.000942 7.24273 9.11933 10.47596 -0.025631 -0.056140 0.012859 15.30223 0.43167 10.47596 -0.025631 0.056140 0.012859 6.80792 4.47062 5.39805 -0.005251 -0.000151 0.031520 14.86742 5.08038 5.39805 -0.005251 0.000151 0.031520 6.69170 0.36387 11.71291 -0.031701 -0.021558 -0.037632 14.75120 9.18713 11.71291 -0.031701 0.021558 -0.037632 ----------------------------------------------------------------------------------- total drift: 0.108137 0.000000 -0.028006 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4374376859 eV energy without entropy= -647.4374376859 energy(sigma->0) = -647.43743769 d Force = 0.9870801E-02[ 0.596E-02, 0.138E-01] d Energy = 0.9981661E-02-0.111E-03 d Force = 0.5087851E+01[ 0.514E+01, 0.504E+01] d Ewald = 0.5087866E+01-0.150E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009982 1 .order -0.009871 -0.013784 -0.005957 (g-gl).g = 0.468E-01 g.g = 0.448E-01 gl.gl = 0.667E-01 g(Force) = 0.448E-01 g(Stress)= 0.000E+00 ortho =-0.441E-02 gamma = 0.70226 trial = 0.33050 opt step = 0.58207 (harmonic = 0.58207) maximal distance =0.01880095 next E = -647.439594 (d E = -0.01214) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.9322574E-03 (-0.1604183E+00) number of electron 479.9999965 magnetization augmentation part 17.5293953 magnetization free energy = -0.640041013535E+03 energy without entropy= -0.640041013535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3587749E-02 (-0.4013661E-02) number of electron 479.9999965 magnetization augmentation part 17.5295797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8216 0.8216 free energy = -0.640044601284E+03 energy without entropy= -0.640044601284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1689018E-03 (-0.6139288E-04) number of electron 479.9999965 magnetization augmentation part 17.5299996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5438 1.0342 2.0534 free energy = -0.640044432382E+03 energy without entropy= -0.640044432382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.4749867E-04 (-0.6754362E-04) number of electron 479.9999965 magnetization augmentation part 17.5299996 magnetization free energy = -0.640044384884E+03 energy without entropy= -0.640044384884E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1523 2 -40.1523 3 -39.3798 4 -39.3798 5 -38.6486 6 -38.6486 7 -42.3656 8 -42.3656 9 -43.3556 10 -43.3556 11 -42.2797 12 -42.2797 13 -97.3205 14 -97.3205 15 -97.6221 16 -97.6221 17 -96.1451 18 -96.1451 19 -97.5802 20 -97.5802 21 -96.2583 22 -96.2583 23 -97.4919 24 -97.4919 25 -96.3845 26 -96.3845 27 -97.3738 28 -97.3738 29 -97.4864 30 -97.4864 31 -78.6640 32 -78.6640 33 -78.8461 34 -78.8461 35 -78.6966 36 -78.6966 37 -78.2925 38 -78.2925 39 -79.3882 40 -79.3882 41 -77.9800 42 -77.9800 43 -80.2901 44 -80.2901 45 -79.2470 46 -79.2470 47 -79.3599 48 -79.3599 49 -78.1563 50 -78.1563 51 -79.8462 52 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-42.4304 133 -41.8713 134 -41.8713 135 -42.6403 136 -42.6403 137 -41.5233 138 -41.5233 E-fermi : -3.5039 XC(G=0): -3.6763 alpha+bet : -2.6498 Fermi energy: -3.5039193157 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8772 2.00000 2 -32.8772 2.00000 3 -32.0951 2.00000 4 -32.0951 2.00000 5 -31.3663 2.00000 6 -31.3663 2.00000 7 -25.0179 2.00000 8 -25.0179 2.00000 9 -24.4669 2.00000 10 -24.4668 2.00000 11 -24.0816 2.00000 12 -24.0786 2.00000 13 -24.0568 2.00000 14 -24.0537 2.00000 15 -23.9542 2.00000 16 -23.9537 2.00000 17 -23.9499 2.00000 18 -23.9499 2.00000 19 -23.7338 2.00000 20 -23.7332 2.00000 21 -23.6004 2.00000 22 -23.6004 2.00000 23 -23.4748 2.00000 24 -23.4739 2.00000 25 -23.3645 2.00000 26 -23.3630 2.00000 27 -23.2423 2.00000 28 -23.2417 2.00000 29 -23.2055 2.00000 30 -23.2046 2.00000 31 -23.1131 2.00000 32 -23.1130 2.00000 33 -22.8868 2.00000 34 -22.8857 2.00000 35 -22.8488 2.00000 36 -22.8479 2.00000 37 -22.6934 2.00000 38 -22.6919 2.00000 39 -22.6168 2.00000 40 -22.6159 2.00000 41 -22.5095 2.00000 42 -22.5091 2.00000 43 -17.3127 2.00000 44 -17.3098 2.00000 45 -17.2133 2.00000 46 -17.1993 2.00000 47 -17.1287 2.00000 48 -17.1232 2.00000 49 -17.0946 2.00000 50 -17.0811 2.00000 51 -17.0035 2.00000 52 -16.9925 2.00000 53 -16.9170 2.00000 54 -16.9040 2.00000 55 -16.4004 2.00000 56 -16.3997 2.00000 57 -16.2552 2.00000 58 -16.2525 2.00000 59 -16.2481 2.00000 60 -16.2468 2.00000 61 -16.0026 2.00000 62 -16.0024 2.00000 63 -15.8546 2.00000 64 -15.8535 2.00000 65 -15.7576 2.00000 66 -15.7567 2.00000 67 -15.5776 2.00000 68 -15.5761 2.00000 69 -15.5477 2.00000 70 -15.5473 2.00000 71 -15.5442 2.00000 72 -15.5433 2.00000 73 -14.8481 2.00000 74 -14.8473 2.00000 75 -14.8171 2.00000 76 -14.8162 2.00000 77 -14.7786 2.00000 78 -14.7784 2.00000 79 -12.7574 2.00000 80 -12.7534 2.00000 81 -12.3145 2.00000 82 -12.3143 2.00000 83 -12.0634 2.00000 84 -12.0624 2.00000 85 -12.0585 2.00000 86 -12.0564 2.00000 87 -11.7519 2.00000 88 -11.7213 2.00000 89 -11.6842 2.00000 90 -11.6817 2.00000 91 -11.6182 2.00000 92 -11.5941 2.00000 93 -11.5807 2.00000 94 -11.5783 2.00000 95 -11.4112 2.00000 96 -11.4093 2.00000 97 -11.2228 2.00000 98 -11.2012 2.00000 99 -11.1696 2.00000 100 -11.1604 2.00000 101 -11.1188 2.00000 102 -11.1090 2.00000 103 -11.0096 2.00000 104 -11.0093 2.00000 105 -10.7587 2.00000 106 -10.7320 2.00000 107 -10.7305 2.00000 108 -10.7113 2.00000 109 -10.6526 2.00000 110 -10.5500 2.00000 111 -10.4151 2.00000 112 -10.3620 2.00000 113 -10.3469 2.00000 114 -10.3427 2.00000 115 -10.2170 2.00000 116 -10.1737 2.00000 117 -9.4618 2.00000 118 -9.4056 2.00000 119 -9.2588 2.00000 120 -9.2224 2.00000 121 -9.2128 2.00000 122 -9.2119 2.00000 123 -9.1904 2.00000 124 -9.1563 2.00000 125 -9.1291 2.00000 126 -9.0074 2.00000 127 -8.7404 2.00000 128 -8.6799 2.00000 129 -8.6174 2.00000 130 -8.5710 2.00000 131 -8.5530 2.00000 132 -8.4180 2.00000 133 -8.3655 2.00000 134 -8.3613 2.00000 135 -8.3386 2.00000 136 -8.3382 2.00000 137 -8.2676 2.00000 138 -8.2088 2.00000 139 -8.1067 2.00000 140 -8.1040 2.00000 141 -8.0120 2.00000 142 -7.9360 2.00000 143 -7.8642 2.00000 144 -7.8236 2.00000 145 -7.8083 2.00000 146 -7.7480 2.00000 147 -7.6846 2.00000 148 -7.6822 2.00000 149 -7.5739 2.00000 150 -7.4299 2.00000 151 -7.2430 2.00000 152 -7.2211 2.00000 153 -6.7659 2.00000 154 -6.7444 2.00000 155 -6.5447 2.00000 156 -6.5289 2.00000 157 -6.5137 2.00000 158 -6.5102 2.00000 159 -6.4061 2.00000 160 -6.3596 2.00000 161 -6.2205 2.00000 162 -6.2136 2.00000 163 -6.2024 2.00000 164 -6.1689 2.00000 165 -6.0702 2.00000 166 -6.0574 2.00000 167 -5.9968 2.00000 168 -5.9937 2.00000 169 -5.8030 2.00000 170 -5.7868 2.00000 171 -5.7256 2.00000 172 -5.6822 2.00000 173 -5.6537 2.00000 174 -5.6087 2.00000 175 -5.5848 2.00000 176 -5.5459 2.00000 177 -5.5051 2.00000 178 -5.4999 2.00000 179 -5.4787 2.00000 180 -5.4593 2.00000 181 -5.4118 2.00000 182 -5.3982 2.00000 183 -5.3974 2.00000 184 -5.3920 2.00000 185 -5.3774 2.00000 186 -5.3713 2.00000 187 -5.3420 2.00000 188 -5.3253 2.00000 189 -5.3162 2.00000 190 -5.2971 2.00000 191 -5.2887 2.00000 192 -5.2688 2.00000 193 -5.2655 2.00000 194 -5.2484 2.00000 195 -5.2281 2.00000 196 -5.2255 2.00000 197 -5.2192 2.00000 198 -5.2149 2.00000 199 -5.2050 2.00000 200 -5.1946 2.00000 201 -5.1753 2.00000 202 -5.1652 2.00000 203 -5.1232 2.00000 204 -5.0955 2.00000 205 -5.0861 2.00000 206 -5.0841 2.00000 207 -5.0536 2.00000 208 -5.0399 2.00000 209 -5.0387 2.00000 210 -5.0302 2.00000 211 -5.0226 2.00000 212 -4.9786 2.00000 213 -4.9709 2.00000 214 -4.9651 2.00000 215 -4.9387 2.00000 216 -4.9350 2.00000 217 -4.9232 2.00000 218 -4.9203 2.00000 219 -4.8789 2.00000 220 -4.8738 2.00000 221 -4.8038 2.00000 222 -4.7997 2.00000 223 -4.2911 2.00000 224 -4.2878 2.00000 225 -4.2221 2.00000 226 -4.1924 2.00000 227 -4.1190 2.00000 228 -4.0693 2.00000 229 -4.0443 2.00000 230 -4.0198 2.00000 231 -3.9934 2.00000 232 -3.9751 2.00000 233 -3.9736 2.00000 234 -3.9455 2.00000 235 -3.9015 2.00000 236 -3.8329 2.00000 237 -3.8102 2.00000 238 -3.7985 2.00000 239 -3.7681 2.00000 240 -3.7641 2.00000 241 -0.2259 0.00000 242 0.2718 0.00000 243 0.7116 0.00000 244 0.9302 0.00000 245 1.2794 0.00000 246 1.3107 0.00000 247 1.4671 0.00000 248 1.5051 0.00000 249 1.7361 0.00000 250 1.7595 0.00000 251 1.7962 0.00000 252 1.9203 0.00000 253 1.9976 0.00000 254 2.1414 0.00000 255 2.1517 0.00000 256 2.1746 0.00000 257 2.2438 0.00000 258 2.3848 0.00000 259 2.4560 0.00000 260 2.5242 0.00000 261 2.5782 0.00000 262 2.6473 0.00000 263 2.6923 0.00000 264 2.7396 0.00000 265 2.7623 0.00000 266 2.7854 0.00000 267 2.8426 0.00000 268 2.8590 0.00000 269 2.9341 0.00000 270 3.0265 0.00000 271 3.0414 0.00000 272 3.0799 0.00000 273 3.1021 0.00000 274 3.1451 0.00000 275 3.1673 0.00000 276 3.1977 0.00000 277 3.2024 0.00000 278 3.2374 0.00000 279 3.3164 0.00000 280 3.3900 0.00000 281 3.4230 0.00000 282 3.4382 0.00000 283 3.4595 0.00000 284 3.4755 0.00000 285 3.5177 0.00000 286 3.5428 0.00000 287 3.5495 0.00000 288 3.6023 0.00000 289 3.6202 0.00000 290 3.6237 0.00000 291 3.6356 0.00000 292 3.6820 0.00000 293 3.6839 0.00000 294 3.7433 0.00000 295 3.7750 0.00000 296 3.8091 0.00000 297 3.8790 0.00000 298 3.8959 0.00000 299 3.8994 0.00000 300 3.9506 0.00000 301 3.9648 0.00000 302 4.0286 0.00000 303 4.0511 0.00000 304 4.0692 0.00000 305 4.0741 0.00000 306 4.1035 0.00000 307 4.1115 0.00000 308 4.1476 0.00000 309 4.1551 0.00000 310 4.1748 0.00000 311 4.1790 0.00000 312 4.2200 0.00000 313 4.2234 0.00000 314 4.2631 0.00000 315 4.3015 0.00000 316 4.3248 0.00000 317 4.3467 0.00000 318 4.3591 0.00000 319 4.4271 0.00000 320 4.4533 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.8772 2.00000 2 -32.8772 2.00000 3 -32.0951 2.00000 4 -32.0951 2.00000 5 -31.3663 2.00000 6 -31.3663 2.00000 7 -25.0178 2.00000 8 -25.0178 2.00000 9 -24.4669 2.00000 10 -24.4668 2.00000 11 -24.0800 2.00000 12 -24.0798 2.00000 13 -24.0553 2.00000 14 -24.0553 2.00000 15 -23.9543 2.00000 16 -23.9543 2.00000 17 -23.9499 2.00000 18 -23.9499 2.00000 19 -23.7334 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10.31359 -0.006078 -0.008465 0.065571 14.46333 3.17506 10.31359 -0.006078 0.008465 0.065571 8.79654 7.38102 5.15701 0.079856 -0.050244 0.088018 0.73704 2.16998 5.15701 0.079856 0.050244 0.088018 8.83311 7.01136 11.97404 -0.030775 -0.003886 -0.026147 0.77361 2.53964 11.97404 -0.030775 0.003886 -0.026147 6.84612 5.34779 5.85563 0.024014 0.008540 0.017582 14.90562 4.20321 5.85563 0.024014 -0.008540 0.017582 6.79322 8.99743 11.34132 0.015737 0.070224 0.064446 14.85272 0.55357 11.34132 0.015737 -0.070224 0.064446 9.52811 6.33592 8.58257 0.016765 -0.006622 -0.023611 1.46861 3.21508 8.58257 0.016765 0.006622 -0.023611 9.57027 7.92032 8.69057 0.004893 -0.018421 -0.013957 1.51077 1.63068 8.69057 0.004893 0.018421 -0.013957 6.72578 3.13438 8.45227 -0.057711 -0.053285 -0.000639 14.78528 6.41662 8.45227 -0.057711 0.053285 -0.000639 6.70066 1.56961 8.65042 0.008673 -0.011384 -0.005849 14.76016 7.98139 8.65042 0.008673 0.011384 -0.005849 11.68952 5.21109 6.72695 -0.033944 0.004571 0.004160 3.63002 4.33991 6.72695 -0.033944 -0.004571 0.004160 11.76959 9.03308 10.42544 -0.008001 0.013300 -0.010058 3.71009 0.51792 10.42544 -0.008001 -0.013300 -0.010058 4.08360 5.12008 8.01028 -0.012922 0.022764 0.000598 12.14310 4.43092 8.01028 -0.012922 -0.022764 0.000598 4.04025 9.26412 9.10898 -0.000451 -0.042482 -0.005353 12.09975 0.28688 9.10898 -0.000451 0.042482 -0.005353 11.81996 5.65848 10.96855 0.040014 -0.000312 0.010878 3.76046 3.89252 10.96855 0.040014 0.000312 0.010878 11.85840 8.80523 6.28929 0.025918 0.013249 0.002214 3.79890 0.74577 6.28929 0.025918 -0.013249 0.002214 5.11252 3.05504 10.95265 0.004478 0.004147 0.020941 13.17202 6.49596 10.95265 0.004478 -0.004147 0.020941 5.20599 1.47582 6.51270 -0.011703 -0.059505 0.016763 13.26549 8.07518 6.51270 -0.011703 0.059505 0.016763 0.09179 1.20321 13.98555 -0.062567 0.077286 0.021146 8.15129 8.34779 13.98555 -0.062567 -0.077286 0.021146 0.04395 3.67854 3.35198 0.046233 -0.000922 0.006689 8.10345 5.87246 3.35198 0.046233 0.000922 0.006689 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0.026769 -0.031374 14.88954 9.11587 4.24164 -0.031798 -0.026769 -0.031374 5.54294 6.49313 9.85790 -0.014326 0.023043 -0.009063 13.60244 3.05787 9.85790 -0.014326 -0.023043 -0.009063 5.55804 7.81463 7.39240 0.036773 0.054700 0.018798 13.61754 1.73637 7.39240 0.036773 -0.054700 0.018798 6.94998 5.75341 9.78023 0.004850 -0.002935 0.011200 15.00948 3.79759 9.78023 0.004850 0.002935 0.011200 6.99161 8.56250 7.43382 -0.085976 -0.020645 0.022162 15.05111 0.98850 7.43382 -0.085976 0.020645 0.022162 9.39743 6.21830 12.17258 -0.007236 -0.009182 0.001900 1.33793 3.33270 12.17258 -0.007236 0.009182 0.001900 9.37440 8.18870 5.14791 -0.078316 0.015414 0.015884 1.31490 1.36230 5.14791 -0.078316 -0.015414 0.015884 9.34503 6.60769 5.43243 -0.081555 0.077315 0.004793 1.28553 2.94331 5.43243 -0.081555 -0.077315 0.004793 9.44914 7.78854 11.93681 -0.017236 -0.009199 -0.008984 1.38964 1.76246 11.93681 -0.017236 0.009199 -0.008984 7.22514 5.17066 6.75907 -0.037107 0.015723 -0.047696 15.28464 4.38034 6.75907 -0.037107 -0.015723 -0.047696 7.24298 9.11970 10.47458 -0.028947 -0.059270 0.021721 15.30248 0.43130 10.47458 -0.028947 0.059270 0.021721 6.81030 4.47178 5.39722 -0.006073 -0.002719 0.032052 14.86980 5.07922 5.39722 -0.006073 0.002719 0.032052 6.69198 0.36407 11.71205 -0.030491 -0.035849 -0.043692 14.75148 9.18693 11.71205 -0.030491 0.035849 -0.043692 ----------------------------------------------------------------------------------- total drift: 0.112463 0.000000 0.037087 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4398769916 eV energy without entropy= -647.4398769916 energy(sigma->0) = -647.43987699 d Force = 0.2123648E-02[-0.287E-03, 0.453E-02] d Energy = 0.2439306E-02-0.316E-03 d Force = 0.3937039E+01[ 0.396E+01, 0.391E+01] d Ewald = 0.3937048E+01-0.837E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.3905667E-02 (-0.2196947E+00) number of electron 479.9999973 magnetization augmentation part 17.5267965 magnetization free energy = -0.640048338049E+03 energy without entropy= -0.640048338049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4869204E-02 (-0.5538501E-02) number of electron 479.9999973 magnetization augmentation part 17.5279579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8216 0.8216 free energy = -0.640053207253E+03 energy without entropy= -0.640053207253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2475587E-03 (-0.1023422E-03) number of electron 479.9999973 magnetization augmentation part 17.5287060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4368 1.0625 1.8112 free energy = -0.640052959694E+03 energy without entropy= -0.640052959694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.7703817E-04 (-0.8036105E-04) number of electron 479.9999973 magnetization augmentation part 17.5287060 magnetization free energy = -0.640052882656E+03 energy without entropy= -0.640052882656E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1580 2 -40.1580 3 -39.3855 4 -39.3855 5 -38.6439 6 -38.6439 7 -42.3702 8 -42.3702 9 -43.3662 10 -43.3662 11 -42.2784 12 -42.2784 13 -97.3198 14 -97.3198 15 -97.6319 16 -97.6319 17 -96.1435 18 -96.1435 19 -97.5819 20 -97.5819 21 -96.2575 22 -96.2575 23 -97.4978 24 -97.4978 25 -96.3811 26 -96.3811 27 -97.3734 28 -97.3734 29 -97.4854 30 -97.4854 31 -78.6694 32 -78.6694 33 -78.8545 34 -78.8545 35 -78.7057 36 -78.7057 37 -78.2912 38 -78.2912 39 -79.3979 40 -79.3979 41 -77.9706 42 -77.9706 43 -80.3000 44 -80.3000 45 -79.2339 46 -79.2339 47 -79.3618 48 -79.3618 49 -78.1563 50 -78.1563 51 -79.8706 52 -79.8706 53 -78.5186 54 -78.5186 55 -79.0991 56 -79.0991 57 -78.5440 58 -78.5440 59 -79.5149 60 -79.5149 61 -78.0911 62 -78.0911 63 -79.1751 64 -79.1751 65 -78.2414 66 -78.2414 67 -42.1739 68 -42.1739 69 -42.1269 70 -42.1269 71 -42.3058 72 -42.3058 73 -42.3525 74 -42.3525 75 -42.2886 76 -42.2886 77 -41.3147 78 -41.3147 79 -42.1591 80 -42.1591 81 -41.9644 82 -41.9644 83 -41.1299 84 -41.1299 85 -42.8217 86 -42.8217 87 -41.2433 88 -41.2433 89 -43.1008 90 -43.1008 91 -42.9230 92 -42.9230 93 -43.9507 94 -43.9507 95 -44.1597 96 -44.1597 97 -43.0884 98 -43.0884 99 -42.7362 100 -42.7362 101 -41.5080 102 -41.5080 103 -41.4230 104 -41.4230 105 -42.7295 106 -42.7295 107 -42.5976 108 -42.5976 109 -43.8674 110 -43.8674 111 -41.5441 112 -41.5441 113 -42.9693 114 -42.9693 115 -42.1479 116 -42.1479 117 -42.3417 118 -42.3417 119 -42.0379 120 -42.0379 121 -42.3328 122 -42.3328 123 -41.3234 124 -41.3234 125 -42.8222 126 -42.8222 127 -43.0478 128 -43.0478 129 -41.4353 130 -41.4353 131 -42.4346 132 -42.4346 133 -41.8667 134 -41.8667 135 -42.6430 136 -42.6430 137 -41.5448 138 -41.5448 E-fermi : -3.5057 XC(G=0): -3.6767 alpha+bet : -2.6498 Fermi energy: -3.5057184108 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8827 2.00000 2 -32.8827 2.00000 3 -32.1006 2.00000 4 -32.1006 2.00000 5 -31.3618 2.00000 6 -31.3618 2.00000 7 -25.0126 2.00000 8 -25.0126 2.00000 9 -24.4889 2.00000 10 -24.4888 2.00000 11 -24.0958 2.00000 12 -24.0930 2.00000 13 -24.0690 2.00000 14 -24.0662 2.00000 15 -23.9475 2.00000 16 -23.9471 2.00000 17 -23.9384 2.00000 18 -23.9384 2.00000 19 -23.7368 2.00000 20 -23.7363 2.00000 21 -23.6059 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2.00000 221 -4.8021 2.00000 222 -4.7976 2.00000 223 -4.2874 2.00000 224 -4.2843 2.00000 225 -4.2209 2.00000 226 -4.1909 2.00000 227 -4.1168 2.00000 228 -4.0673 2.00000 229 -4.0424 2.00000 230 -4.0175 2.00000 231 -3.9922 2.00000 232 -3.9737 2.00000 233 -3.9727 2.00000 234 -3.9454 2.00000 235 -3.9002 2.00000 236 -3.8315 2.00000 237 -3.8078 2.00000 238 -3.7960 2.00000 239 -3.7661 2.00000 240 -3.7622 2.00000 241 -0.2381 0.00000 242 0.2547 0.00000 243 0.7059 0.00000 244 0.9287 0.00000 245 1.2639 0.00000 246 1.3082 0.00000 247 1.4538 0.00000 248 1.5029 0.00000 249 1.7241 0.00000 250 1.7510 0.00000 251 1.7932 0.00000 252 1.9239 0.00000 253 1.9941 0.00000 254 2.1335 0.00000 255 2.1495 0.00000 256 2.1745 0.00000 257 2.2462 0.00000 258 2.3844 0.00000 259 2.4499 0.00000 260 2.5221 0.00000 261 2.5786 0.00000 262 2.6538 0.00000 263 2.6872 0.00000 264 2.7372 0.00000 265 2.7542 0.00000 266 2.7816 0.00000 267 2.8401 0.00000 268 2.8557 0.00000 269 2.9315 0.00000 270 3.0190 0.00000 271 3.0383 0.00000 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----------------------------------------------------------------------------------------------- -.355E+02 -.330E-10 -.734E+02 0.373E-13 0.568E-13 0.396E-11 0.356E+02 0.000E+00 0.741E+02 -.269E-01 0.227E-11 -.624E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.93734 2.32052 3.91706 0.044497 0.024632 -0.040862 11.99684 7.23048 3.91706 0.044497 -0.024632 -0.040862 1.22482 7.19566 6.59882 0.013595 -0.022020 -0.047550 9.28432 2.35534 6.59882 0.013595 0.022020 -0.047550 1.41038 7.17850 10.75213 0.017042 -0.013908 0.000437 9.46988 2.37250 10.75213 0.017042 0.013908 0.000437 4.08859 2.44639 8.61779 0.005293 -0.015998 0.015540 12.14809 7.10461 8.61779 0.005293 0.015998 0.015540 6.71690 7.24060 5.07198 0.023276 -0.031423 0.003817 14.77640 2.31040 5.07198 0.023276 0.031423 0.003817 6.76761 7.11847 12.19074 0.010355 0.010419 -0.056682 14.82711 2.43253 12.19074 0.010355 -0.010419 -0.056682 11.92826 2.35881 8.46681 -0.025568 -0.006495 -0.001660 3.86876 7.19219 8.46681 -0.025568 0.006495 -0.001660 2.60350 9.28978 4.72788 0.010548 -0.061843 -0.015821 10.66300 0.26122 4.72788 0.010548 0.061843 -0.015821 2.70839 4.95089 12.37291 0.014352 -0.002623 -0.010702 10.76789 4.60011 12.37291 0.014352 0.002623 -0.010702 2.52554 4.78560 4.87856 -0.036954 -0.001003 -0.002214 10.58504 4.76540 4.87856 -0.036954 0.001003 -0.002214 2.70150 0.08297 12.15401 -0.000130 -0.004045 0.015561 10.76100 9.46803 12.15401 -0.000130 0.004045 0.015561 6.89540 2.54842 4.41534 0.018596 0.006563 0.005650 14.95490 7.00258 4.41534 0.018596 -0.006563 0.005650 6.70212 2.39645 12.13790 -0.013112 0.001949 -0.001381 14.76162 7.15455 12.13790 -0.013112 -0.001949 -0.001381 0.24200 9.43389 8.62921 0.010783 0.005967 0.001352 8.30150 0.11711 8.62921 0.010783 -0.005967 0.001352 0.17071 4.94458 8.52550 0.029327 0.026427 0.001650 8.23021 4.60642 8.52550 0.029327 -0.026427 0.001650 2.04713 2.42690 8.46401 0.026283 0.019763 0.001126 10.10663 7.12410 8.46401 0.026283 -0.019763 0.001126 6.17444 2.32760 8.29827 -0.038362 -0.009975 0.038526 14.23394 7.22340 8.29827 -0.038362 0.009975 0.038526 4.10319 4.23040 7.58472 0.031589 0.006789 -0.049819 12.16269 5.32060 7.58472 0.031589 -0.006789 -0.049819 4.09792 0.61194 9.50509 0.003057 0.023149 -0.011317 12.15742 8.93906 9.50509 0.003057 -0.023149 -0.011317 4.23682 1.56094 6.63237 -0.010722 -0.033298 -0.066352 12.29632 7.99006 6.63237 -0.010722 0.033298 -0.066352 4.38395 3.39484 10.36605 0.006194 -0.018158 -0.040564 12.44345 6.15616 10.36605 0.006194 0.018158 -0.040564 7.26618 6.32372 3.14177 -0.041655 -0.046737 0.040939 15.32568 3.22728 3.14177 -0.041655 0.046737 0.040939 7.23821 8.02742 14.10103 -0.062243 0.035866 -0.072957 15.29771 1.52358 14.10103 -0.062243 -0.035866 -0.072957 4.75173 6.98709 4.48954 -0.008873 -0.008839 0.030378 12.81123 2.56391 4.48954 -0.008873 0.008839 0.030378 4.75835 7.29176 12.66198 0.032714 0.038048 -0.017685 12.81785 2.25924 12.66198 0.032714 -0.038048 -0.017685 6.61802 9.04542 3.98287 0.092360 -0.054324 -0.051128 14.67752 0.50558 3.98287 0.092360 0.054324 -0.051128 6.75989 5.27849 13.12769 0.020345 0.024084 0.026965 14.81939 4.27251 13.12769 0.020345 -0.024084 0.026965 6.32011 8.13364 6.83534 0.050903 0.034355 -0.082337 14.37961 1.41736 6.83534 0.050903 -0.034355 -0.082337 6.40235 6.37512 10.31474 -0.017338 -0.003009 0.040827 14.46185 3.17588 10.31474 -0.017338 0.003009 0.040827 8.79652 7.38415 5.16133 -0.024294 0.072138 0.041735 0.73702 2.16685 5.16133 -0.024294 -0.072138 0.041735 8.83236 7.01117 11.97545 -0.008163 -0.026932 -0.022493 0.77286 2.53983 11.97545 -0.008163 0.026932 -0.022493 6.84871 5.34915 5.85521 0.011155 0.006001 0.017941 14.90821 4.20185 5.85521 0.011155 -0.006001 0.017941 6.79471 8.99846 11.34174 0.020026 -0.008955 0.019421 14.85421 0.55254 11.34174 0.020026 0.008955 0.019421 9.52830 6.33522 8.58081 0.012900 -0.007270 -0.021666 1.46880 3.21578 8.58081 0.012900 0.007270 -0.021666 9.57033 7.91896 8.69000 -0.025882 0.022465 -0.001691 1.51083 1.63204 8.69000 -0.025882 -0.022465 -0.001691 6.72669 3.13363 8.45147 -0.010983 0.016603 0.013536 14.78619 6.41737 8.45147 -0.010983 -0.016603 0.013536 6.69900 1.57007 8.65136 0.009857 -0.002948 -0.008770 14.75850 7.98093 8.65136 0.009857 0.002948 -0.008770 11.68622 5.21061 6.72909 -0.016139 0.010031 0.029044 3.62672 4.34039 6.72909 -0.016139 -0.010031 0.029044 11.76780 9.03443 10.42456 0.000607 0.002071 -0.019168 3.70830 0.51657 10.42456 0.000607 -0.002071 -0.019168 4.08441 5.11996 8.01098 -0.012908 0.041905 0.015378 12.14391 4.43104 8.01098 -0.012908 -0.041905 0.015378 4.04015 9.26579 9.10652 0.004142 -0.003672 0.012161 12.09965 0.28521 9.10652 0.004142 0.003672 0.012161 11.82078 5.65833 10.96738 0.023099 -0.015884 0.035167 3.76128 3.89267 10.96738 0.023099 0.015884 0.035167 11.85776 8.80794 6.28980 0.036570 -0.027699 0.018596 3.79826 0.74306 6.28980 0.036570 0.027699 0.018596 5.11351 3.05443 10.95215 -0.011401 0.013257 0.014574 13.17301 6.49657 10.95215 -0.011401 -0.013257 0.014574 5.20519 1.47181 6.51742 -0.040440 -0.049315 0.018780 13.26469 8.07919 6.51742 -0.040440 0.049315 0.018780 0.09207 1.20055 13.98193 0.071608 0.014064 0.009210 8.15157 8.35045 13.98193 0.071608 -0.014064 0.009210 0.04304 3.68427 3.35824 0.073623 0.014219 0.006465 8.10254 5.86673 3.35824 0.073623 -0.014219 0.006465 6.65181 5.61688 2.87754 -0.044225 -0.011260 -0.020125 14.71131 3.93412 2.87754 -0.044225 0.011260 -0.020125 6.69932 8.81765 14.28148 -0.029928 0.017210 0.024779 14.75882 0.73335 14.28148 -0.029928 -0.017210 0.024779 12.21405 3.32280 4.70515 -0.002273 0.013781 -0.007016 4.15455 6.22820 4.70515 -0.002273 -0.013781 -0.007016 12.24101 1.46685 12.51337 0.004498 -0.013603 0.008553 4.18151 8.08415 12.51337 0.004498 0.013603 0.008553 4.15222 6.50405 12.64000 0.014672 -0.017717 0.013301 12.21172 3.04695 12.64000 0.014672 0.017717 0.013301 4.15599 7.77726 4.46673 0.020814 -0.009085 -0.000936 12.21549 1.77374 4.46673 0.020814 0.009085 -0.000936 6.40174 5.22275 14.02728 0.003041 0.004750 -0.017604 14.46124 4.32825 14.02728 0.003041 -0.004750 -0.017604 6.93940 8.94140 3.07085 0.020451 0.001124 0.055750 14.99890 0.60960 3.07085 0.020451 -0.001124 0.055750 6.75002 4.34800 12.76489 0.002714 0.012792 -0.011533 14.80952 5.20300 12.76489 0.002714 -0.012792 -0.011533 6.82676 0.43386 4.24017 -0.027205 0.052783 -0.003762 14.88626 9.11714 4.24017 -0.027205 -0.052783 -0.003762 5.54321 6.49492 9.85555 -0.005833 0.024298 0.004009 13.60271 3.05608 9.85555 -0.005833 -0.024298 0.004009 5.55890 7.81614 7.39216 -0.004254 0.034651 0.030731 13.61840 1.73486 7.39216 -0.004254 -0.034651 0.030731 6.94933 5.75434 9.78011 0.009246 -0.004780 0.015210 15.00883 3.79666 9.78011 0.009246 0.004780 0.015210 6.98978 8.56165 7.43524 -0.067893 -0.012669 0.016873 15.04928 0.98935 7.43524 -0.067893 0.012669 0.016873 9.39655 6.21670 12.17200 -0.020967 0.010525 -0.000719 1.33705 3.33430 12.17200 -0.020967 -0.010525 -0.000719 9.37243 8.19314 5.15173 -0.068343 -0.000798 0.015800 1.31293 1.35786 5.15173 -0.068343 0.000798 0.015800 9.34237 6.61242 5.43416 0.004839 -0.023928 0.046993 1.28287 2.93858 5.43416 0.004839 0.023928 0.046993 9.45004 7.78693 11.93516 -0.021626 -0.006909 -0.005868 1.39054 1.76407 11.93516 -0.021626 0.006909 -0.005868 7.22314 5.17090 6.76024 -0.031520 0.021612 -0.047319 15.28264 4.38010 6.76024 -0.031520 -0.021612 -0.047319 7.24273 9.11901 10.47346 -0.033298 -0.054377 0.035681 15.30223 0.43199 10.47346 -0.033298 0.054377 0.035681 6.81280 4.47300 5.39689 -0.006848 -0.002270 0.032654 14.87230 5.07800 5.39689 -0.006848 0.002270 0.032654 6.69173 0.36363 11.71031 -0.035586 0.032785 -0.017407 14.75123 9.18737 11.71031 -0.035586 -0.032785 -0.017407 ----------------------------------------------------------------------------------- total drift: 0.088782 -0.000000 0.062565 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4488455943 eV energy without entropy= -647.4488455943 energy(sigma->0) = -647.44884559 d Force = 0.8635489E-02[ 0.371E-02, 0.136E-01] d Energy = 0.8968603E-02-0.333E-03 d Force = 0.1311546E+00[ 0.160E+00, 0.103E+00] d Ewald = 0.1311736E+00-0.190E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008969 1 .order -0.008635 -0.013559 -0.003712 (g-gl).g = 0.325E-01 g.g = 0.364E-01 gl.gl = 0.448E-01 g(Force) = 0.364E-01 g(Stress)= 0.000E+00 ortho =-0.114E-02 gamma = 0.72608 trial = 0.38081 opt step = 0.52435 (harmonic = 0.52435) maximal distance =0.01356777 next E = -647.449212 (d E = -0.00933) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6658593E-04 (-0.3122819E-01) number of electron 479.9999976 magnetization augmentation part 17.5273765 magnetization free energy = -0.640053026280E+03 energy without entropy= -0.640053026280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6811011E-03 (-0.7906773E-03) number of electron 479.9999976 magnetization augmentation part 17.5278504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8688 0.8688 free energy = -0.640053707381E+03 energy without entropy= -0.640053707381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2288340E-04 (-0.1521228E-04) number of electron 479.9999976 magnetization augmentation part 17.5278504 magnetization free energy = -0.640053684498E+03 energy without entropy= -0.640053684498E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1610 2 -40.1610 3 -39.3880 4 -39.3880 5 -38.6421 6 -38.6421 7 -42.3721 8 -42.3721 9 -43.3711 10 -43.3711 11 -42.2772 12 -42.2772 13 -97.3195 14 -97.3195 15 -97.6371 16 -97.6371 17 -96.1418 18 -96.1418 19 -97.5833 20 -97.5833 21 -96.2562 22 -96.2562 23 -97.5009 24 -97.5009 25 -96.3795 26 -96.3795 27 -97.3734 28 -97.3734 29 -97.4855 30 -97.4855 31 -78.6717 32 -78.6717 33 -78.8580 34 -78.8580 35 -78.7096 36 -78.7096 37 -78.2942 38 -78.2942 39 -79.4039 40 -79.4039 41 -77.9668 42 -77.9668 43 -80.3060 44 -80.3060 45 -79.2208 46 -79.2208 47 -79.3616 48 -79.3616 49 -78.1582 50 -78.1582 51 -79.8836 52 -79.8836 53 -78.5173 54 -78.5173 55 -79.0995 56 -79.0995 57 -78.5457 58 -78.5457 59 -79.5167 60 -79.5167 61 -78.0909 62 -78.0909 63 -79.1777 64 -79.1777 65 -78.2416 66 -78.2416 67 -42.1761 68 -42.1761 69 -42.1346 70 -42.1346 71 -42.3184 72 -42.3184 73 -42.3537 74 -42.3537 75 -42.2872 76 -42.2872 77 -41.3123 78 -41.3123 79 -42.1643 80 -42.1643 81 -41.9595 82 -41.9595 83 -41.1318 84 -41.1318 85 -42.8212 86 -42.8212 87 -41.2384 88 -41.2384 89 -43.1008 90 -43.1008 91 -42.9345 92 -42.9345 93 -43.9590 94 -43.9590 95 -44.1441 96 -44.1441 97 -43.0716 98 -43.0716 99 -42.7286 100 -42.7286 101 -41.5074 102 -41.5074 103 -41.4170 104 -41.4170 105 -42.7308 106 -42.7308 107 -42.5929 108 -42.5929 109 -43.8696 110 -43.8696 111 -41.5454 112 -41.5454 113 -42.9805 114 -42.9805 115 -42.1466 116 -42.1466 117 -42.3478 118 -42.3478 119 -42.0376 120 -42.0376 121 -42.3347 122 -42.3347 123 -41.3192 124 -41.3192 125 -42.8278 126 -42.8278 127 -43.0668 128 -43.0668 129 -41.4337 130 -41.4337 131 -42.4368 132 -42.4368 133 -41.8655 134 -41.8655 135 -42.6448 136 -42.6448 137 -41.5534 138 -41.5534 E-fermi : -3.5067 XC(G=0): -3.6768 alpha+bet : -2.6498 Fermi energy: -3.5066578592 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8856 2.00000 2 -32.8856 2.00000 3 -32.1031 2.00000 4 -32.1031 2.00000 5 -31.3600 2.00000 6 -31.3600 2.00000 7 -25.0125 2.00000 8 -25.0125 2.00000 9 -24.4993 2.00000 10 -24.4992 2.00000 11 -24.1024 2.00000 12 -24.0999 2.00000 13 -24.0729 2.00000 14 -24.0703 2.00000 15 -23.9451 2.00000 16 -23.9446 2.00000 17 -23.9301 2.00000 18 -23.9301 2.00000 19 -23.7389 2.00000 20 -23.7383 2.00000 21 -23.6088 2.00000 22 -23.6088 2.00000 23 -23.4944 2.00000 24 -23.4936 2.00000 25 -23.3775 2.00000 26 -23.3760 2.00000 27 -23.2551 2.00000 28 -23.2548 2.00000 29 -23.2049 2.00000 30 -23.2043 2.00000 31 -23.1103 2.00000 32 -23.1102 2.00000 33 -22.8836 2.00000 34 -22.8823 2.00000 35 -22.8528 2.00000 36 -22.8517 2.00000 37 -22.6890 2.00000 38 -22.6876 2.00000 39 -22.6099 2.00000 40 -22.6090 2.00000 41 -22.4989 2.00000 42 -22.4985 2.00000 43 -17.3242 2.00000 44 -17.3213 2.00000 45 -17.2170 2.00000 46 -17.2030 2.00000 47 -17.1304 2.00000 48 -17.1238 2.00000 49 -17.1004 2.00000 50 -17.0877 2.00000 51 -17.0031 2.00000 52 -16.9924 2.00000 53 -16.9148 2.00000 54 -16.9022 2.00000 55 -16.4087 2.00000 56 -16.4079 2.00000 57 -16.2631 2.00000 58 -16.2610 2.00000 59 -16.2572 2.00000 60 -16.2553 2.00000 61 -15.9992 2.00000 62 -15.9990 2.00000 63 -15.8526 2.00000 64 -15.8515 2.00000 65 -15.7548 2.00000 66 -15.7539 2.00000 67 -15.5855 2.00000 68 -15.5840 2.00000 69 -15.5561 2.00000 70 -15.5558 2.00000 71 -15.5516 2.00000 72 -15.5507 2.00000 73 -14.8423 2.00000 74 -14.8416 2.00000 75 -14.8103 2.00000 76 -14.8094 2.00000 77 -14.7723 2.00000 78 -14.7721 2.00000 79 -12.7450 2.00000 80 -12.7407 2.00000 81 -12.3236 2.00000 82 -12.3232 2.00000 83 -12.0981 2.00000 84 -12.0968 2.00000 85 -12.0590 2.00000 86 -12.0559 2.00000 87 -11.7481 2.00000 88 -11.7206 2.00000 89 -11.6828 2.00000 90 -11.6803 2.00000 91 -11.6164 2.00000 92 -11.5905 2.00000 93 -11.5787 2.00000 94 -11.5773 2.00000 95 -11.4306 2.00000 96 -11.4300 2.00000 97 -11.2304 2.00000 98 -11.2077 2.00000 99 -11.1705 2.00000 100 -11.1567 2.00000 101 -11.1303 2.00000 102 -11.1230 2.00000 103 -11.0030 2.00000 104 -11.0026 2.00000 105 -10.7628 2.00000 106 -10.7271 2.00000 107 -10.7170 2.00000 108 -10.7125 2.00000 109 -10.6421 2.00000 110 -10.5466 2.00000 111 -10.4059 2.00000 112 -10.3593 2.00000 113 -10.3438 2.00000 114 -10.3347 2.00000 115 -10.2338 2.00000 116 -10.1914 2.00000 117 -9.4680 2.00000 118 -9.4126 2.00000 119 -9.2816 2.00000 120 -9.2536 2.00000 121 -9.2316 2.00000 122 -9.2292 2.00000 123 -9.1854 2.00000 124 -9.1513 2.00000 125 -9.1441 2.00000 126 -9.0140 2.00000 127 -8.7459 2.00000 128 -8.6839 2.00000 129 -8.6305 2.00000 130 -8.5845 2.00000 131 -8.5614 2.00000 132 -8.4322 2.00000 133 -8.3622 2.00000 134 -8.3572 2.00000 135 -8.3381 2.00000 136 -8.3328 2.00000 137 -8.2808 2.00000 138 -8.2135 2.00000 139 -8.1014 2.00000 140 -8.0986 2.00000 141 -8.0148 2.00000 142 -7.9393 2.00000 143 -7.8691 2.00000 144 -7.8202 2.00000 145 -7.8048 2.00000 146 -7.7521 2.00000 147 -7.6749 2.00000 148 -7.6737 2.00000 149 -7.5741 2.00000 150 -7.4308 2.00000 151 -7.2607 2.00000 152 -7.2387 2.00000 153 -6.7981 2.00000 154 -6.7755 2.00000 155 -6.5587 2.00000 156 -6.5394 2.00000 157 -6.5286 2.00000 158 -6.5233 2.00000 159 -6.4097 2.00000 160 -6.3632 2.00000 161 -6.2126 2.00000 162 -6.2017 2.00000 163 -6.1883 2.00000 164 -6.1711 2.00000 165 -6.0744 2.00000 166 -6.0645 2.00000 167 -6.0050 2.00000 168 -6.0044 2.00000 169 -5.8095 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----------------------------------------------------------------------------------------------- -.350E+02 -.455E-11 -.734E+02 0.711E-14 0.711E-13 0.142E-13 0.354E+02 0.000E+00 0.743E+02 -.237E+00 0.493E-11 -.783E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.93845 2.32057 3.91672 0.040525 0.026036 -0.039614 11.99795 7.23043 3.91672 0.040525 -0.026036 -0.039614 1.22402 7.19644 6.59911 0.015187 -0.023665 -0.047280 9.28352 2.35456 6.59911 0.015187 0.023665 -0.047280 1.41007 7.17839 10.75310 0.018712 -0.013295 -0.000611 9.46957 2.37261 10.75310 0.018712 0.013295 -0.000611 4.08867 2.44642 8.61676 0.003723 -0.012082 0.027814 12.14817 7.10458 8.61676 0.003723 0.012082 0.027814 6.71701 7.24073 5.06945 0.021760 -0.029783 0.030444 14.77651 2.31027 5.06945 0.021760 0.029783 0.030444 6.76761 7.11863 12.19017 0.012420 0.010266 -0.046697 14.82711 2.43237 12.19017 0.012420 -0.010266 -0.046697 11.92786 2.35874 8.46738 -0.026452 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0.038534 -0.036930 -0.007296 6.17500 2.32818 8.29761 -0.053259 -0.036740 0.027485 14.23450 7.22282 8.29761 -0.053259 0.036740 0.027485 4.10319 4.23047 7.58517 0.022638 0.005557 -0.065281 12.16269 5.32053 7.58517 0.022638 -0.005557 -0.065281 4.09851 0.61252 9.50519 -0.000647 0.003931 -0.014861 12.15801 8.93848 9.50519 -0.000647 -0.003931 -0.014861 4.23615 1.56073 6.63247 0.000460 -0.055495 -0.076810 12.29565 7.99027 6.63247 0.000460 0.055495 -0.076810 4.38420 3.39512 10.36602 0.019851 -0.028034 -0.056276 12.44370 6.15588 10.36602 0.019851 0.028034 -0.056276 7.26726 6.32280 3.14179 -0.093080 -0.106024 0.022821 15.32676 3.22820 3.14179 -0.093080 0.106024 0.022821 7.23970 8.02877 14.10146 -0.126647 0.040396 -0.062067 15.29920 1.52223 14.10146 -0.126647 -0.040396 -0.062067 4.75154 6.98737 4.49012 -0.027328 -0.031156 0.034659 12.81104 2.56363 4.49012 -0.027328 0.031156 0.034659 4.75893 7.29212 12.66210 0.012435 0.029710 -0.014687 12.81843 2.25888 12.66210 0.012435 -0.029710 -0.014687 6.61812 9.04486 3.98259 0.103163 -0.056172 -0.086798 14.67762 0.50614 3.98259 0.103163 0.056172 -0.086798 6.75972 5.27859 13.12758 0.014298 0.029679 0.038882 14.81922 4.27241 13.12758 0.014298 -0.029679 0.038882 6.31951 8.13460 6.83509 0.057447 0.040347 -0.095180 14.37901 1.41640 6.83509 0.057447 -0.040347 -0.095180 6.40179 6.37481 10.31517 -0.025766 -0.003879 0.032980 14.46129 3.17619 10.31517 -0.025766 0.003879 0.032980 8.79652 7.38534 5.16295 -0.059278 0.118350 0.033461 0.73702 2.16566 5.16295 -0.059278 -0.118350 0.033461 8.83208 7.01111 11.97599 -0.003487 -0.035732 -0.018055 0.77258 2.53989 11.97599 -0.003487 0.035732 -0.018055 6.84969 5.34966 5.85505 0.016220 0.005380 0.012801 14.90919 4.20134 5.85505 0.016220 -0.005380 0.012801 6.79527 8.99885 11.34189 0.025767 -0.040127 -0.000449 14.85477 0.55215 11.34189 0.025767 0.040127 -0.000449 9.52837 6.33495 8.58014 0.010988 -0.007113 -0.021100 1.46887 3.21605 8.58014 0.010988 0.007113 -0.021100 9.57035 7.91845 8.68978 -0.037871 0.037653 0.002508 1.51085 1.63255 8.68978 -0.037871 -0.037653 0.002508 6.72703 3.13335 8.45116 0.005904 0.042509 0.018724 14.78653 6.41765 8.45116 0.005904 -0.042509 0.018724 6.69837 1.57025 8.65172 0.009896 0.000259 -0.010209 14.75787 7.98075 8.65172 0.009896 -0.000259 -0.010209 11.68497 5.21042 6.72990 -0.009644 0.012044 0.038322 3.62547 4.34058 6.72990 -0.009644 -0.012044 0.038322 11.76713 9.03494 10.42423 0.003425 -0.002445 -0.023041 3.70763 0.51606 10.42423 0.003425 0.002445 -0.023041 4.08472 5.11992 8.01124 -0.013397 0.048616 0.020280 12.14422 4.43108 8.01124 -0.013397 -0.048616 0.020280 4.04012 9.26642 9.10559 0.005449 0.011613 0.018771 12.09962 0.28458 9.10559 0.005449 -0.011613 0.018771 11.82109 5.65828 10.96694 0.015813 -0.022087 0.044382 3.76159 3.89272 10.96694 0.015813 0.022087 0.044382 11.85752 8.80896 6.28999 0.040029 -0.043791 0.024558 3.79802 0.74204 6.28999 0.040029 0.043791 0.024558 5.11388 3.05420 10.95196 -0.017669 0.016672 0.012209 13.17338 6.49680 10.95196 -0.017669 -0.016672 0.012209 5.20488 1.47029 6.51920 -0.052678 -0.045076 0.019140 13.26438 8.08071 6.51920 -0.052678 0.045076 0.019140 0.09217 1.19955 13.98057 0.123724 -0.011434 0.003865 8.15167 8.35145 13.98057 0.123724 0.011434 0.003865 0.04270 3.68643 3.36060 0.081953 0.019089 0.005727 8.10220 5.86457 3.36060 0.081953 -0.019089 0.005727 6.65123 5.61497 2.87815 0.004168 0.043962 -0.000720 14.71073 3.93603 2.87815 0.004168 -0.043962 -0.000720 6.69915 8.81917 14.28070 -0.002507 -0.010478 0.017899 14.75865 0.73183 14.28070 -0.002507 0.010478 0.017899 12.21359 3.32315 4.70633 0.015082 -0.010212 -0.015061 4.15409 6.22785 4.70633 0.015082 0.010212 -0.015061 12.24118 1.46685 12.51302 0.007229 -0.014740 0.008973 4.18168 8.08415 12.51302 0.007229 0.014740 0.008973 4.15238 6.50422 12.64013 0.025793 -0.007490 0.013216 12.21188 3.04678 12.64013 0.025793 0.007490 0.013216 4.15542 7.77735 4.46672 0.021306 -0.010872 -0.000375 12.21492 1.77365 4.46672 0.021306 0.010872 -0.000375 6.40151 5.22234 14.02737 0.006939 0.007368 -0.028543 14.46101 4.32866 14.02737 0.006939 -0.007368 -0.028543 6.94311 8.94195 3.07105 0.007093 -0.000766 0.081190 15.00261 0.60905 3.07105 0.007093 0.000766 0.081190 6.74995 4.34836 12.76477 0.002256 0.006130 -0.016024 14.80945 5.20264 12.76477 0.002256 -0.006130 -0.016024 6.82553 0.43339 4.23961 -0.026023 0.061897 0.006245 14.88503 9.11761 4.23961 -0.026023 -0.061897 0.006245 5.54332 6.49559 9.85467 -0.002909 0.024619 0.009220 13.60282 3.05541 9.85467 -0.002909 -0.024619 0.009220 5.55922 7.81671 7.39207 -0.020287 0.027172 0.034852 13.61872 1.73429 7.39207 -0.020287 -0.027172 0.034852 6.94908 5.75470 9.78006 0.010335 -0.005480 0.016515 15.00858 3.79630 9.78006 0.010335 0.005480 0.016515 6.98909 8.56133 7.43578 -0.061299 -0.009300 0.014481 15.04859 0.98967 7.43578 -0.061299 0.009300 0.014481 9.39622 6.21609 12.17178 -0.026913 0.017992 -0.001843 1.33672 3.33491 12.17178 -0.026913 -0.017992 -0.001843 9.37169 8.19481 5.15317 -0.065105 -0.006593 0.015471 1.31219 1.35619 5.15317 -0.065105 0.006593 0.015471 9.34137 6.61420 5.43481 0.037940 -0.063073 0.063132 1.28187 2.93680 5.43481 0.037940 0.063073 0.063132 9.45037 7.78632 11.93454 -0.023727 -0.005684 -0.004766 1.39087 1.76468 11.93454 -0.023727 0.005684 -0.004766 7.22239 5.17099 6.76068 -0.029878 0.023817 -0.048181 15.28189 4.38001 6.76068 -0.029878 -0.023817 -0.048181 7.24263 9.11876 10.47304 -0.035612 -0.052260 0.041207 15.30213 0.43224 10.47304 -0.035612 0.052260 0.041207 6.81375 4.47346 5.39677 -0.008282 -0.001965 0.032825 14.87325 5.07754 5.39677 -0.008282 0.001965 0.032825 6.69163 0.36347 11.70965 -0.038054 0.058585 -0.007712 14.75113 9.18753 11.70965 -0.038054 -0.058585 -0.007712 ----------------------------------------------------------------------------------- total drift: 0.158147 0.000000 0.118907 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4498237016 eV energy without entropy= -647.4498237016 energy(sigma->0) = -647.44982370 d Force = 0.8331849E-03[ 0.267E-03, 0.140E-02] d Energy = 0.9781074E-03-0.145E-03 d Force = 0.6417685E-01[ 0.682E-01, 0.602E-01] d Ewald = 0.6417854E-01-0.170E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2952085E-02 (-0.1947407E+00) number of electron 479.9999981 magnetization augmentation part 17.5266474 magnetization free energy = -0.640056659466E+03 energy without entropy= -0.640056659466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4281973E-02 (-0.4738954E-02) number of electron 479.9999981 magnetization augmentation part 17.5270970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8181 0.8181 free energy = -0.640060941439E+03 energy without entropy= -0.640060941439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2464558E-03 (-0.6845357E-04) number of electron 479.9999981 magnetization augmentation part 17.5276436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5162 1.0318 2.0006 free energy = -0.640060694983E+03 energy without entropy= -0.640060694983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7250290E-04 (-0.8422425E-04) number of electron 479.9999981 magnetization augmentation part 17.5276436 magnetization free energy = -0.640060622480E+03 energy without entropy= -0.640060622480E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1681 2 -40.1681 3 -39.3924 4 -39.3924 5 -38.6379 6 -38.6379 7 -42.3753 8 -42.3753 9 -43.3779 10 -43.3779 11 -42.2717 12 -42.2717 13 -97.3254 14 -97.3254 15 -97.6367 16 -97.6367 17 -96.1430 18 -96.1430 19 -97.5873 20 -97.5873 21 -96.2560 22 -96.2560 23 -97.5091 24 -97.5091 25 -96.3793 26 -96.3793 27 -97.3723 28 -97.3723 29 -97.4864 30 -97.4864 31 -78.6736 32 -78.6736 33 -78.8611 34 -78.8611 35 -78.7164 36 -78.7164 37 -78.2967 38 -78.2967 39 -79.4173 40 -79.4173 41 -77.9575 42 -77.9575 43 -80.3175 44 -80.3175 45 -79.2078 46 -79.2078 47 -79.3662 48 -79.3662 49 -78.1538 50 -78.1538 51 -79.8979 52 -79.8979 53 -78.5142 54 -78.5142 55 -79.0993 56 -79.0993 57 -78.5482 58 -78.5482 59 -79.5249 60 -79.5249 61 -78.0906 62 -78.0906 63 -79.1863 64 -79.1863 65 -78.2395 66 -78.2395 67 -42.1824 68 -42.1824 69 -42.1234 70 -42.1234 71 -42.3139 72 -42.3139 73 -42.3591 74 -42.3591 75 -42.3061 76 -42.3061 77 -41.3128 78 -41.3128 79 -42.1565 80 -42.1565 81 -41.9610 82 -41.9610 83 -41.1139 84 -41.1139 85 -42.8502 86 -42.8502 87 -41.2275 88 -41.2275 89 -43.1229 90 -43.1229 91 -42.8921 92 -42.8921 93 -43.9437 94 -43.9437 95 -44.1563 96 -44.1563 97 -43.0594 98 -43.0594 99 -42.7326 100 -42.7326 101 -41.5086 102 -41.5086 103 -41.4045 104 -41.4045 105 -42.7301 106 -42.7301 107 -42.5980 108 -42.5980 109 -43.9145 110 -43.9145 111 -41.5405 112 -41.5405 113 -42.9806 114 -42.9806 115 -42.1467 116 -42.1467 117 -42.3319 118 -42.3319 119 -42.0343 120 -42.0343 121 -42.3461 122 -42.3461 123 -41.3259 124 -41.3259 125 -42.8587 126 -42.8587 127 -43.0566 128 -43.0566 129 -41.4322 130 -41.4322 131 -42.4627 132 -42.4627 133 -41.8761 134 -41.8761 135 -42.6535 136 -42.6535 137 -41.5461 138 -41.5461 E-fermi : -3.5086 XC(G=0): -3.6782 alpha+bet : -2.6498 Fermi energy: -3.5085543804 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8923 2.00000 2 -32.8923 2.00000 3 -32.1075 2.00000 4 -32.1075 2.00000 5 -31.3561 2.00000 6 -31.3561 2.00000 7 -25.0139 2.00000 8 -25.0138 2.00000 9 -24.5210 2.00000 10 -24.5209 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0.101E+02 -.682E+02 -.123E+03 -.111E+02 0.753E+02 0.126E+03 0.915E+00 -.700E+01 -.289E+01 -.319E-03 0.563E-04 -.201E-02 0.101E+02 0.682E+02 -.123E+03 -.111E+02 -.753E+02 0.126E+03 0.915E+00 0.700E+01 -.289E+01 -.319E-03 -.563E-04 -.201E-02 ----------------------------------------------------------------------------------------------- -.342E+02 0.247E-10 -.739E+02 0.146E-12 0.114E-12 -.301E-11 0.343E+02 0.000E+00 0.745E+02 0.147E-03 -.906E-11 -.403E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.94141 2.32117 3.91529 0.034847 0.024842 -0.036578 12.00091 7.22983 3.91529 0.034847 -0.024842 -0.036578 1.22276 7.19751 6.59875 0.015162 -0.023619 -0.047179 9.28226 2.35349 6.59875 0.015162 0.023619 -0.047179 1.40983 7.17790 10.75499 0.019215 -0.012525 -0.000300 9.46933 2.37310 10.75499 0.019215 0.012525 -0.000300 4.08890 2.44626 8.61529 0.000817 -0.002945 0.040730 12.14840 7.10474 8.61529 0.000817 0.002945 0.040730 6.71763 7.24040 5.06511 0.007893 -0.024920 0.061770 14.77713 2.31060 5.06511 0.007893 0.024920 0.061770 6.76786 7.11916 12.18813 0.013308 0.011829 -0.018283 14.82736 2.43184 12.18813 0.013308 -0.011829 -0.018283 11.92655 2.35848 8.46847 -0.017995 -0.007527 -0.006789 3.86705 7.19252 8.46847 -0.017995 0.007527 -0.006789 2.60720 9.28663 4.72686 0.005111 -0.054409 -0.020604 10.66670 0.26437 4.72686 0.005111 0.054409 -0.020604 2.70966 4.94980 12.37136 0.017324 0.002414 -0.007742 10.76916 4.60120 12.37136 0.017324 -0.002414 -0.007742 2.52168 4.78368 4.87744 -0.036947 -0.003592 -0.001761 10.58118 4.76732 4.87744 -0.036947 0.003592 -0.001761 2.70020 0.08342 12.15342 0.002228 -0.003916 0.008723 10.75970 9.46758 12.15342 0.002228 0.003916 0.008723 6.89834 2.55206 4.41245 0.016183 -0.005450 -0.001330 14.95784 6.99894 4.41245 0.016183 0.005450 -0.001330 6.70186 2.39634 12.13534 -0.013794 0.005337 0.000448 14.76136 7.15466 12.13534 -0.013794 -0.005337 0.000448 0.24177 9.43481 8.63217 0.011715 0.004758 -0.003692 8.30127 0.11619 8.63217 0.011715 -0.004758 -0.003692 0.16984 4.94674 8.52768 0.030225 0.019481 -0.000736 8.22934 4.60426 8.52768 0.030225 -0.019481 -0.000736 2.04693 2.42769 8.46184 0.018638 -0.005767 0.002286 10.10643 7.12331 8.46184 0.018638 0.005767 0.002286 6.17504 2.32861 8.29686 -0.048435 -0.037999 0.025136 14.23454 7.22239 8.29686 -0.048435 0.037999 0.025136 4.10364 4.23072 7.58475 0.032653 0.038517 -0.016170 12.16314 5.32028 7.58475 0.032653 -0.038517 -0.016170 4.09965 0.61374 9.50509 -0.004213 -0.027909 -0.014224 12.15915 8.93726 9.50509 -0.004213 0.027909 -0.014224 4.23483 1.55922 6.63114 0.022821 0.014576 -0.045352 12.29433 7.99178 6.63114 0.022821 -0.014576 -0.045352 4.38508 3.39512 10.36484 0.007958 -0.014766 -0.020126 12.44458 6.15588 10.36484 0.007958 0.014766 -0.020126 7.26754 6.31891 3.14228 -0.022415 -0.112965 0.047258 15.32704 3.23209 3.14228 -0.022415 0.112965 0.047258 7.24014 8.03222 14.10108 -0.046145 0.046200 -0.080920 15.29964 1.51878 14.10108 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6.79687 8.99882 11.34219 -0.014657 -0.038606 0.045849 14.85637 0.55218 11.34219 -0.014657 0.038606 0.045849 9.52872 6.33429 8.57843 0.006029 -0.015992 -0.019140 1.46922 3.21671 8.57843 0.006029 0.015992 -0.019140 9.56965 7.91819 8.68941 -0.013500 0.002965 -0.009765 1.51015 1.63281 8.68941 -0.013500 -0.002965 -0.009765 6.72781 3.13364 8.45094 -0.000683 0.034711 0.016300 14.78731 6.41736 8.45094 -0.000683 -0.034711 0.016300 6.69735 1.57060 8.65221 0.012643 -0.000874 -0.009726 14.75685 7.98040 8.65221 0.012643 0.000874 -0.009726 11.68234 5.21030 6.73224 -0.024626 0.007298 0.003916 3.62284 4.34070 6.73224 -0.024626 -0.007298 0.003916 11.76587 9.03589 10.42313 0.008280 -0.012578 -0.023762 3.70637 0.51511 10.42313 0.008280 0.012578 -0.023762 4.08505 5.12079 8.01215 -0.012471 0.008152 0.000834 12.14455 4.43021 8.01215 -0.012471 -0.008152 0.000834 4.04015 9.26788 9.10414 0.008856 0.025642 0.021951 12.09965 0.28312 9.10414 0.008856 -0.025642 0.021951 11.82200 5.65773 10.96695 0.033525 -0.006636 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0.023230 0.007706 4.15319 6.50441 12.64064 0.057149 0.028648 0.012268 12.21269 3.04659 12.64064 0.057149 -0.028648 0.012268 4.15473 7.77732 4.46671 0.014833 -0.008841 0.000918 12.21423 1.77368 4.46671 0.014833 0.008841 0.000918 6.40119 5.22167 14.02697 -0.005030 0.009732 0.002916 14.46069 4.32933 14.02697 -0.005030 -0.009732 0.002916 6.95053 8.94303 3.07306 0.049792 -0.019372 -0.044587 15.01003 0.60797 3.07306 0.049792 0.019372 -0.044587 6.74987 4.34917 12.76420 0.003483 0.022610 -0.011636 14.80937 5.20183 12.76420 0.003483 -0.022610 -0.011636 6.82260 0.43368 4.23865 -0.036514 0.001741 -0.002159 14.88210 9.11732 4.23865 -0.036514 -0.001741 -0.002159 5.54346 6.49739 9.85312 0.001172 0.024583 0.016988 13.60296 3.05361 9.85312 0.001172 -0.024583 0.016988 5.55945 7.81836 7.39258 0.016679 0.038280 -0.024919 13.61895 1.73264 7.39258 0.016679 -0.038280 -0.024919 6.94880 5.75528 9.78029 -0.000704 0.008442 0.031254 15.00830 3.79572 9.78029 -0.000704 -0.008442 0.031254 6.98653 8.56052 7.43712 -0.015716 0.011892 0.013519 15.04603 0.99048 7.43712 -0.015716 -0.011892 0.013519 9.39504 6.21526 12.17131 -0.014127 0.001485 0.002846 1.33554 3.33574 12.17131 -0.014127 -0.001485 0.002846 9.36894 8.19796 5.15631 -0.012339 0.049869 0.014965 1.30944 1.35304 5.15631 -0.012339 -0.049869 0.014965 9.34015 6.61645 5.43733 0.010513 -0.004378 0.043265 1.28065 2.93455 5.43733 0.010513 0.004378 0.043265 9.45057 7.78501 11.93323 -0.029743 -0.011339 -0.003428 1.39107 1.76599 11.93323 -0.029743 0.011339 -0.003428 7.22033 5.17165 6.76060 -0.005630 0.018956 0.002332 15.27983 4.37935 6.76060 -0.005630 -0.018956 0.002332 7.24174 9.11722 10.47303 -0.013442 -0.040601 0.002677 15.30124 0.43378 10.47303 -0.013442 0.040601 0.002677 6.81543 4.47433 5.39717 -0.008631 -0.001917 0.028898 14.87493 5.07667 5.39717 -0.008631 0.001917 0.028898 6.69069 0.36430 11.70821 -0.032493 0.044007 -0.013894 14.75019 9.18670 11.70821 -0.032493 -0.044007 -0.013894 ----------------------------------------------------------------------------------- total drift: 0.057672 0.000000 0.232973 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4577070582 eV energy without entropy= -647.4577070582 energy(sigma->0) = -647.45770706 d Force = 0.7543875E-02[ 0.430E-02, 0.108E-01] d Energy = 0.7883357E-02-0.339E-03 d Force = 0.1829704E+01[ 0.185E+01, 0.181E+01] d Ewald = 0.1829690E+01 0.148E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007883 1 .order -0.007544 -0.010791 -0.004297 (g-gl).g = 0.250E-01 g.g = 0.251E-01 gl.gl = 0.364E-01 g(Force) = 0.251E-01 g(Stress)= 0.000E+00 ortho = 0.186E-02 gamma = 0.68677 trial = 0.40952 opt step = 0.68048 (harmonic = 0.68048) maximal distance =0.01232526 next E = -647.458789 (d E = -0.00897) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4699625E-03 (-0.8622256E-01) number of electron 479.9999984 magnetization augmentation part 17.5262050 magnetization free energy = -0.640060225021E+03 energy without entropy= -0.640060225021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1925895E-02 (-0.2145782E-02) number of electron 479.9999984 magnetization augmentation part 17.5266611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8411 0.8411 free energy = -0.640062150916E+03 energy without entropy= -0.640062150916E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9920244E-04 (-0.3180344E-04) number of electron 479.9999984 magnetization augmentation part 17.5266611 magnetization free energy = -0.640062051714E+03 energy without entropy= -0.640062051714E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 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0.103E+02 -.682E+02 -.123E+03 -.112E+02 0.753E+02 0.126E+03 0.927E+00 -.699E+01 -.288E+01 -.249E-02 0.350E-03 -.180E-02 0.103E+02 0.682E+02 -.123E+03 -.112E+02 -.753E+02 0.126E+03 0.927E+00 0.699E+01 -.288E+01 -.249E-02 -.350E-03 -.180E-02 ----------------------------------------------------------------------------------------------- -.335E+02 0.977E-10 -.742E+02 0.181E-12 0.128E-12 -.668E-12 0.338E+02 0.000E+00 0.747E+02 -.203E+00 -.121E-10 -.265E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.94338 2.32156 3.91434 0.029159 0.022310 -0.034858 12.00288 7.22944 3.91434 0.029159 -0.022310 -0.034858 1.22193 7.19822 6.59850 0.017259 -0.023169 -0.044853 9.28143 2.35278 6.59850 0.017259 0.023169 -0.044853 1.40967 7.17758 10.75624 0.020505 -0.009068 -0.004554 9.46917 2.37342 10.75624 0.020505 0.009068 -0.004554 4.08905 2.44615 8.61432 -0.001025 0.003051 0.048556 12.14855 7.10485 8.61432 -0.001025 -0.003051 0.048556 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----------------------------------------------------------------------------------- total drift: 0.090323 0.000000 0.216075 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4597603502 eV energy without entropy= -647.4597603502 energy(sigma->0) = -647.45976035 d Force = 0.1778011E-02[ 0.713E-03, 0.284E-02] d Energy = 0.2053292E-02-0.275E-03 d Force = 0.1232706E+01[ 0.124E+01, 0.122E+01] d Ewald = 0.1232703E+01 0.374E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2033976E-02 (-0.2449307E+00) number of electron 479.9999994 magnetization augmentation part 17.5287956 magnetization free energy = -0.640064184892E+03 energy without entropy= -0.640064184892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.5172492E-02 (-0.5937118E-02) number of electron 479.9999994 magnetization augmentation part 17.5289004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8369 0.8369 free energy = -0.640069357384E+03 energy without entropy= -0.640069357384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2470362E-03 (-0.8628764E-04) number of electron 479.9999994 magnetization augmentation part 17.5293231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5219 1.0390 2.0049 free energy = -0.640069110348E+03 energy without entropy= -0.640069110348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.6900581E-04 (-0.9275274E-04) number of electron 479.9999994 magnetization 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0.001 0.003 0.003 0.000 0.001 -0.011 0.010 -0.113 0.010 -0.009 0.099 0.001 0.000 -0.001 0.003 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1229470 Edisp (eV): -7.39912 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 91374.19071 92644.20742************ -0.00000 -0.00000 44.25533 Hartree 99112.39800 99561.14391-91929.40592 -0.00000 -0.00000 37.07337 E(xc) -2039.06359 -2033.17070 -2043.12116 0.00000 -0.00000 0.13835 Local ************************188169.05557 0.00000 0.00000 -82.48949 n-local 78.98772 82.64662 78.29248 -0.00000 -0.00000 -0.13415 augment -42.99544 -55.42964 -34.22381 -0.00000 0.00000 0.16523 Kinetic 8310.48459 8084.12957 8466.61567 -0.00000 0.00000 0.41485 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.37019 -8.01933 -7.98479 -0.00000 0.00000 0.10905 ------------------------------------------------------------------------------------- Total -5.91828 -5.33167 -3.46511 0.00000 0.00000 -0.46745 in kB -2.36889 -2.13409 -1.38697 0.00000 0.00000 -0.18711 external pressure = -1.96 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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4.37797 6.76114 0.002886 -0.025570 0.013412 7.24030 9.11407 10.47258 -0.013381 -0.032648 0.009031 15.29980 0.43693 10.47258 -0.013381 0.032648 0.009031 6.81796 4.47571 5.39839 -0.012552 -0.024979 0.006278 14.87746 5.07529 5.39839 -0.012552 0.024979 0.006278 6.68858 0.36633 11.70553 -0.022482 -0.002670 -0.025053 14.74808 9.18467 11.70553 -0.022482 0.002670 -0.025053 ----------------------------------------------------------------------------------- total drift: 0.089020 0.000000 0.212725 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4681636707 eV energy without entropy= -647.4681636707 energy(sigma->0) = -647.46816367 d Force = 0.7867101E-02[ 0.457E-02, 0.112E-01] d Energy = 0.8403320E-02-0.536E-03 d Force =-0.4823040E+01[-0.481E+01,-0.484E+01] d Ewald =-0.4823049E+01 0.846E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008403 1 .order -0.007867 -0.011164 -0.004570 (g-gl).g = 0.238E-01 g.g = 0.245E-01 gl.gl = 0.251E-01 g(Force) = 0.245E-01 g(Stress)= 0.000E+00 ortho = 0.263E-02 gamma = 0.94888 trial = 0.41307 opt step = 0.58266 (harmonic = 0.69938) maximal distance =0.01213323 next E = -647.469139 (d E = -0.00938) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1477794E-03 (-0.4204731E-01) number of electron 479.9999996 magnetization augmentation part 17.5299030 magnetization free energy = -0.640069258127E+03 energy without entropy= -0.640069258127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.9038617E-03 (-0.1064048E-02) number of electron 479.9999996 magnetization augmentation part 17.5300319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8717 0.8717 free energy = -0.640070161989E+03 energy without entropy= -0.640070161989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.3553724E-04 (-0.1561751E-04) number of electron 479.9999996 magnetization augmentation part 17.5300319 magnetization free energy = -0.640070126452E+03 energy without entropy= -0.640070126452E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1778 2 -40.1778 3 -39.3957 4 -39.3957 5 -38.6310 6 -38.6310 7 -42.3814 8 -42.3814 9 -43.3828 10 -43.3828 11 -42.2624 12 -42.2624 13 -97.3225 14 -97.3225 15 -97.6429 16 -97.6429 17 -96.1396 18 -96.1396 19 -97.5863 20 -97.5863 21 -96.2536 22 -96.2536 23 -97.5111 24 -97.5111 25 -96.3786 26 -96.3786 27 -97.3728 28 -97.3728 29 -97.4910 30 -97.4910 31 -78.6805 32 -78.6805 33 -78.8648 34 -78.8648 35 -78.7228 36 -78.7228 37 -78.3135 38 -78.3135 39 -79.4310 40 -79.4310 41 -77.9500 42 -77.9500 43 -80.3260 44 -80.3260 45 -79.1749 46 -79.1749 47 -79.3666 48 -79.3666 49 -78.1557 50 -78.1557 51 -79.9190 52 -79.9190 53 -78.5125 54 -78.5125 55 -79.1097 56 -79.1097 57 -78.5628 58 -78.5628 59 -79.5296 60 -79.5296 61 -78.0991 62 -78.0991 63 -79.2011 64 -79.2011 65 -78.2374 66 -78.2374 67 -42.1826 68 -42.1826 69 -42.1194 70 -42.1194 71 -42.2832 72 -42.2832 73 -42.3660 74 -42.3660 75 -42.3157 76 -42.3157 77 -41.3266 78 -41.3266 79 -42.1625 80 -42.1625 81 -41.9933 82 -41.9933 83 -41.0915 84 -41.0915 85 -42.8646 86 -42.8646 87 -41.2231 88 -41.2231 89 -43.1591 90 -43.1591 91 -42.8482 92 -42.8482 93 -43.9643 94 -43.9643 95 -44.2054 96 -44.2054 97 -43.0469 98 -43.0469 99 -42.7704 100 -42.7704 101 -41.5072 102 -41.5072 103 -41.4261 104 -41.4261 105 -42.7147 106 -42.7147 107 -42.5901 108 -42.5901 109 -43.9076 110 -43.9076 111 -41.5457 112 -41.5457 113 -43.0211 114 -43.0211 115 -42.1645 116 -42.1645 117 -42.3481 118 -42.3481 119 -42.0521 120 -42.0521 121 -42.3365 122 -42.3365 123 -41.3378 124 -41.3378 125 -42.8503 126 -42.8503 127 -43.0393 128 -43.0393 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6.76139 0.000773 -0.029321 0.004535 7.23995 9.11320 10.47240 -0.018765 -0.032337 0.021586 15.29945 0.43780 10.47240 -0.018765 0.032337 0.021586 6.81854 4.47604 5.39878 -0.014128 -0.034099 -0.002263 14.87804 5.07496 5.39878 -0.014128 0.034099 -0.002263 6.68797 0.36693 11.70482 -0.019661 -0.018115 -0.027544 14.74747 9.18407 11.70482 -0.019661 0.018115 -0.027544 ----------------------------------------------------------------------------------- total drift: 0.094636 -0.000000 0.176930 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4698315249 eV energy without entropy= -647.4698315249 energy(sigma->0) = -647.46983152 d Force = 0.1509933E-02[ 0.114E-02, 0.188E-02] d Energy = 0.1667854E-02-0.158E-03 d Force =-0.1971794E+01[-0.197E+01,-0.197E+01] d Ewald =-0.1971795E+01 0.676E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4211953E-02 (-0.1649983E+00) number of electron 479.9999998 magnetization augmentation part 17.5315844 magnetization free energy = -0.640065950036E+03 energy without entropy= -0.640065950036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3444164E-02 (-0.3978533E-02) number of electron 479.9999998 magnetization augmentation part 17.5316751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8380 0.8380 free energy = -0.640069394199E+03 energy without entropy= -0.640069394199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1668989E-03 (-0.5868496E-04) number of electron 479.9999998 magnetization augmentation part 17.5320272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5229 1.0408 2.0050 free energy = -0.640069227300E+03 energy without entropy= -0.640069227300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.4967918E-04 (-0.6189412E-04) number of electron 479.9999998 magnetization augmentation part 17.5320272 magnetization free energy = -0.640069177621E+03 energy without entropy= -0.640069177621E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1815 2 -40.1815 3 -39.3956 4 -39.3956 5 -38.6266 6 -38.6266 7 -42.3838 8 -42.3838 9 -43.3829 10 -43.3829 11 -42.2582 12 -42.2582 13 -97.3183 14 -97.3183 15 -97.6467 16 -97.6467 17 -96.1373 18 -96.1373 19 -97.5830 20 -97.5830 21 -96.2520 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105 -42.7062 106 -42.7062 107 -42.5842 108 -42.5842 109 -43.8890 110 -43.8890 111 -41.5518 112 -41.5518 113 -43.0476 114 -43.0476 115 -42.1726 116 -42.1726 117 -42.3640 118 -42.3640 119 -42.0650 120 -42.0650 121 -42.3290 122 -42.3290 123 -41.3408 124 -41.3408 125 -42.8356 126 -42.8356 127 -43.0368 128 -43.0368 129 -41.4477 130 -41.4477 131 -42.4779 132 -42.4779 133 -41.8607 134 -41.8607 135 -42.6806 136 -42.6806 137 -41.5100 138 -41.5100 E-fermi : -3.4949 XC(G=0): -3.6860 alpha+bet : -2.6498 Fermi energy: -3.4948785880 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9048 2.00000 2 -32.9048 2.00000 3 -32.1106 2.00000 4 -32.1106 2.00000 5 -31.3451 2.00000 6 -31.3451 2.00000 7 -25.0485 2.00000 8 -25.0484 2.00000 9 -24.5445 2.00000 10 -24.5444 2.00000 11 -24.1357 2.00000 12 -24.1343 2.00000 13 -24.0858 2.00000 14 -24.0843 2.00000 15 -23.9600 2.00000 16 -23.9593 2.00000 17 -23.8545 2.00000 18 -23.8544 2.00000 19 -23.7717 2.00000 20 -23.7711 2.00000 21 -23.6255 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-0.017194 -0.017838 1.50827 1.63440 8.68761 0.000499 0.017194 -0.017838 6.72974 3.13572 8.45097 -0.092961 -0.088930 -0.010723 14.78924 6.41528 8.45097 -0.092961 0.088930 -0.010723 6.69508 1.57149 8.65319 0.016162 -0.012161 -0.003172 14.75458 7.97951 8.65319 0.016162 0.012161 -0.003172 11.67344 5.21016 6.73798 -0.013630 -0.002830 0.004547 3.61394 4.34084 6.73798 -0.013630 0.002830 0.004547 11.76286 9.03767 10.41894 0.002792 -0.025894 0.012831 3.70336 0.51333 10.41894 0.002792 0.025894 0.012831 4.08543 5.12241 8.01417 -0.016517 0.031022 0.006809 12.14493 4.42859 8.01417 -0.016517 -0.031022 0.006809 4.04072 9.27355 9.10118 0.002573 -0.090162 -0.031957 12.10022 0.27745 9.10118 0.002573 0.090162 -0.031957 11.82650 5.65634 10.96711 0.041723 0.011285 -0.029742 3.76700 3.89466 10.96711 0.041723 -0.011285 -0.029742 11.85776 8.81570 6.29248 -0.015944 -0.002499 0.001664 3.79826 0.73530 6.29248 -0.015944 0.002499 0.001664 5.11425 3.05449 10.95111 0.009492 -0.003716 -0.008825 13.17375 6.49651 10.95111 0.009492 0.003716 -0.008825 5.19876 1.45371 6.53426 0.119490 -0.037383 -0.004776 13.25826 8.09729 6.53426 0.119490 0.037383 -0.004776 0.10075 1.19195 13.97194 -0.097436 -0.003933 0.037514 8.16025 8.35905 13.97194 -0.097436 0.003933 0.037514 0.04438 3.70283 3.37687 0.048138 0.087318 -0.022790 8.10388 5.84817 3.37687 0.048138 -0.087318 -0.022790 6.64809 5.60532 2.88266 -0.063239 -0.142419 -0.041419 14.70759 3.94568 2.88266 -0.063239 0.142419 -0.041419 6.69835 8.83033 14.27698 0.027961 0.057156 0.013937 14.75785 0.72067 14.27698 0.027961 -0.057156 0.013937 12.21237 3.32361 4.71306 -0.076685 0.091440 0.017458 4.15287 6.22739 4.71306 -0.076685 -0.091440 0.017458 12.24327 1.46450 12.51143 0.008056 -0.004291 0.011186 4.18377 8.08650 12.51143 0.008056 0.004291 0.011186 4.15889 6.50724 12.64263 -0.022021 -0.055187 0.005543 12.21839 3.04376 12.64263 -0.022021 0.055187 0.005543 4.15320 7.77691 4.46677 0.041193 -0.071250 0.011147 12.21270 1.77409 4.46677 0.041193 0.071250 0.011147 6.39970 5.22032 14.02694 0.010160 0.021305 -0.035581 14.45920 4.33068 14.02694 0.010160 -0.021305 -0.035581 6.97463 8.94467 3.07311 -0.029444 0.004839 0.153666 15.03413 0.60633 3.07311 -0.029444 -0.004839 0.153666 6.74980 4.35292 12.76227 0.003340 0.001905 -0.019722 14.80930 5.19808 12.76227 0.003340 -0.001905 -0.019722 6.81249 0.43285 4.23568 0.008871 0.124649 0.048347 14.87199 9.11815 4.23568 0.008871 -0.124649 0.048347 5.54404 6.50353 9.84983 -0.048092 0.022318 -0.007815 13.60354 3.04747 9.84983 -0.048092 -0.022318 -0.007815 5.56187 7.82497 7.39117 -0.078569 -0.014313 -0.047023 13.62137 1.72603 7.39117 -0.078569 0.014313 -0.047023 6.94764 5.75770 9.78281 0.013909 -0.024064 0.001105 15.00714 3.79330 9.78281 0.013909 0.024064 0.001105 6.97992 8.55938 7.44137 -0.017908 -0.004275 -0.102533 15.03942 0.99162 7.44137 -0.017908 0.004275 -0.102533 9.39143 6.21256 12.17029 0.010282 -0.027622 0.011427 1.33193 3.33844 12.17029 0.010282 0.027622 0.011427 9.36221 8.21052 5.16569 -0.080225 -0.077000 0.011528 1.30271 1.34048 5.16569 -0.080225 0.077000 0.011528 9.33642 6.62416 5.44576 -0.024126 0.062142 0.017500 1.27692 2.92684 5.44576 -0.024126 -0.062142 0.017500 9.44955 7.78066 11.92947 -0.014007 0.013616 -0.000443 1.39005 1.77034 11.92947 -0.014007 -0.013616 -0.000443 7.21495 5.17419 6.76188 -0.004788 0.037138 -0.014633 15.27445 4.37681 6.76188 -0.004788 -0.037138 -0.014633 7.23925 9.11145 10.47204 -0.030274 -0.031980 0.047305 15.29875 0.43955 10.47204 -0.030274 0.031980 0.047305 6.81971 4.47671 5.39955 -0.016696 -0.054832 -0.020484 14.87921 5.07429 5.39955 -0.016696 0.054832 -0.020484 6.68675 0.36814 11.70340 -0.014027 -0.049032 -0.034163 14.74625 9.18286 11.70340 -0.014027 0.049032 -0.034163 ----------------------------------------------------------------------------------- total drift: 0.099772 0.000000 0.211891 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4700523372 eV energy without entropy= -647.4700523372 energy(sigma->0) = -647.47005234 d Force =-0.6318887E-04[-0.241E-02, 0.229E-02] d Energy = 0.2208123E-03-0.284E-03 d Force =-0.3928972E+01[-0.392E+01,-0.394E+01] d Ewald =-0.3928975E+01 0.342E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1009446E-03 (-0.4368535E-01) number of electron 479.9999997 magnetization augmentation part 17.5314093 magnetization free energy = -0.640069328245E+03 energy without entropy= -0.640069328245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.9605416E-03 (-0.1067466E-02) number of electron 479.9999997 magnetization augmentation part 17.5315109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7679 0.7679 free energy = -0.640070288786E+03 energy without entropy= -0.640070288786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5126168E-04 (-0.1344600E-04) number of electron 479.9999997 magnetization augmentation part 17.5315109 magnetization free energy = -0.640070237525E+03 energy without entropy= -0.640070237525E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1810 2 -40.1810 3 -39.3959 4 -39.3959 5 -38.6270 6 -38.6270 7 -42.3837 8 -42.3837 9 -43.3832 10 -43.3832 11 -42.2586 12 -42.2586 13 -97.3209 14 -97.3209 15 -97.6464 16 -97.6464 17 -96.1377 18 -96.1377 19 -97.5848 20 -97.5848 21 -96.2521 22 -96.2521 23 -97.5096 24 -97.5096 25 -96.3777 26 -96.3777 27 -97.3758 28 -97.3758 29 -97.4933 30 -97.4933 31 -78.6840 32 -78.6840 33 -78.8656 34 -78.8656 35 -78.7248 36 -78.7248 37 -78.3171 38 -78.3171 39 -79.4353 40 -79.4353 41 -77.9466 42 -77.9466 43 -80.3283 44 -80.3283 45 -79.1670 46 -79.1670 47 -79.3686 48 -79.3686 49 -78.1547 50 -78.1547 51 -79.9261 52 -79.9261 53 -78.5123 54 -78.5123 55 -79.1119 56 -79.1119 57 -78.5664 58 -78.5664 59 -79.5312 60 -79.5312 61 -78.0988 62 -78.0988 63 -79.2015 64 -79.2015 65 -78.2351 66 -78.2351 67 -42.1850 68 -42.1850 69 -42.1231 70 -42.1231 71 -42.2776 72 -42.2776 73 -42.3690 74 -42.3690 75 -42.3169 76 -42.3169 77 -41.3322 78 -41.3322 79 -42.1639 80 -42.1639 81 -42.0028 82 -42.0028 83 -41.0870 84 -41.0870 85 -42.8648 86 -42.8648 87 -41.2205 88 -41.2205 89 -43.1678 90 -43.1678 91 -42.8351 92 -42.8351 93 -43.9656 94 -43.9656 95 -44.2112 96 -44.2112 97 -43.0363 98 -43.0363 99 -42.7779 100 -42.7779 101 -41.5057 102 -41.5057 103 -41.4336 104 -41.4336 105 -42.7120 106 -42.7120 107 -42.5877 108 -42.5877 109 -43.9030 110 -43.9030 111 -41.5491 112 -41.5491 113 -43.0359 114 -43.0359 115 -42.1685 116 -42.1685 117 -42.3572 118 -42.3572 119 -42.0607 120 -42.0607 121 -42.3369 122 -42.3369 123 -41.3384 124 -41.3384 125 -42.8465 126 -42.8465 127 -43.0414 128 -43.0414 129 -41.4449 130 -41.4449 131 -42.4801 132 -42.4801 133 -41.8655 134 -41.8655 135 -42.6772 136 -42.6772 137 -41.5160 138 -41.5160 E-fermi : -3.4951 XC(G=0): -3.6854 alpha+bet : -2.6498 Fermi energy: -3.4950637819 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9044 2.00000 2 -32.9044 2.00000 3 -32.1109 2.00000 4 -32.1109 2.00000 5 -31.3455 2.00000 6 -31.3455 2.00000 7 -25.0392 2.00000 8 -25.0392 2.00000 9 -24.5448 2.00000 10 -24.5447 2.00000 11 -24.1349 2.00000 12 -24.1333 2.00000 13 -24.0915 2.00000 14 -24.0898 2.00000 15 -23.9579 2.00000 16 -23.9573 2.00000 17 -23.8542 2.00000 18 -23.8542 2.00000 19 -23.7715 2.00000 20 -23.7709 2.00000 21 -23.6257 2.00000 22 -23.6256 2.00000 23 -23.4944 2.00000 24 -23.4934 2.00000 25 -23.3872 2.00000 26 -23.3857 2.00000 27 -23.2608 2.00000 28 -23.2602 2.00000 29 -23.2216 2.00000 30 -23.2207 2.00000 31 -23.1130 2.00000 32 -23.1129 2.00000 33 -22.9099 2.00000 34 -22.9092 2.00000 35 -22.8482 2.00000 36 -22.8478 2.00000 37 -22.6914 2.00000 38 -22.6897 2.00000 39 -22.6232 2.00000 40 -22.6220 2.00000 41 -22.4758 2.00000 42 -22.4755 2.00000 43 -17.3282 2.00000 44 -17.3250 2.00000 45 -17.2187 2.00000 46 -17.2036 2.00000 47 -17.1365 2.00000 48 -17.1295 2.00000 49 -17.1086 2.00000 50 -17.0951 2.00000 51 -17.0020 2.00000 52 -16.9918 2.00000 53 -16.9134 2.00000 54 -16.9012 2.00000 55 -16.4264 2.00000 56 -16.4257 2.00000 57 -16.2818 2.00000 58 -16.2815 2.00000 59 -16.2756 2.00000 60 -16.2717 2.00000 61 -15.9983 2.00000 62 -15.9982 2.00000 63 -15.8475 2.00000 64 -15.8464 2.00000 65 -15.7509 2.00000 66 -15.7499 2.00000 67 -15.5934 2.00000 68 -15.5919 2.00000 69 -15.5645 2.00000 70 -15.5644 2.00000 71 -15.5584 2.00000 72 -15.5573 2.00000 73 -14.8289 2.00000 74 -14.8281 2.00000 75 -14.7956 2.00000 76 -14.7948 2.00000 77 -14.7578 2.00000 78 -14.7577 2.00000 79 -12.8227 2.00000 80 -12.8191 2.00000 81 -12.3544 2.00000 82 -12.3541 2.00000 83 -12.1099 2.00000 84 -12.1092 2.00000 85 -12.0905 2.00000 86 -12.0871 2.00000 87 -11.7696 2.00000 88 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-8.2971 2.00000 138 -8.2254 2.00000 139 -8.1014 2.00000 140 -8.0948 2.00000 141 -8.0303 2.00000 142 -7.9426 2.00000 143 -7.8875 2.00000 144 -7.8107 2.00000 145 -7.7837 2.00000 146 -7.7420 2.00000 147 -7.6818 2.00000 148 -7.6816 2.00000 149 -7.5719 2.00000 150 -7.4273 2.00000 151 -7.2851 2.00000 152 -7.2641 2.00000 153 -6.8341 2.00000 154 -6.8112 2.00000 155 -6.5845 2.00000 156 -6.5633 2.00000 157 -6.5471 2.00000 158 -6.5419 2.00000 159 -6.4188 2.00000 160 -6.3718 2.00000 161 -6.2262 2.00000 162 -6.1862 2.00000 163 -6.1502 2.00000 164 -6.1391 2.00000 165 -6.0868 2.00000 166 -6.0762 2.00000 167 -6.0153 2.00000 168 -6.0126 2.00000 169 -5.8181 2.00000 170 -5.8022 2.00000 171 -5.7434 2.00000 172 -5.7023 2.00000 173 -5.6677 2.00000 174 -5.6232 2.00000 175 -5.5980 2.00000 176 -5.5636 2.00000 177 -5.5219 2.00000 178 -5.5204 2.00000 179 -5.4926 2.00000 180 -5.4767 2.00000 181 -5.4330 2.00000 182 -5.4094 2.00000 183 -5.4028 2.00000 184 -5.4021 2.00000 185 -5.3871 2.00000 186 -5.3826 2.00000 187 -5.3473 2.00000 188 -5.3364 2.00000 189 -5.3274 2.00000 190 -5.3050 2.00000 191 -5.2945 2.00000 192 -5.2770 2.00000 193 -5.2762 2.00000 194 -5.2611 2.00000 195 -5.2413 2.00000 196 -5.2354 2.00000 197 -5.2301 2.00000 198 -5.2210 2.00000 199 -5.2155 2.00000 200 -5.2016 2.00000 201 -5.1797 2.00000 202 -5.1699 2.00000 203 -5.1224 2.00000 204 -5.1008 2.00000 205 -5.0912 2.00000 206 -5.0889 2.00000 207 -5.0599 2.00000 208 -5.0520 2.00000 209 -5.0496 2.00000 210 -5.0311 2.00000 211 -5.0294 2.00000 212 -4.9846 2.00000 213 -4.9729 2.00000 214 -4.9678 2.00000 215 -4.9413 2.00000 216 -4.9372 2.00000 217 -4.9213 2.00000 218 -4.9181 2.00000 219 -4.8708 2.00000 220 -4.8627 2.00000 221 -4.8011 2.00000 222 -4.7955 2.00000 223 -4.2834 2.00000 224 -4.2805 2.00000 225 -4.2149 2.00000 226 -4.1854 2.00000 227 -4.1112 2.00000 228 -4.0640 2.00000 229 -4.0378 2.00000 230 -4.0130 2.00000 231 -3.9884 2.00000 232 -3.9677 2.00000 233 -3.9673 2.00000 234 -3.9445 2.00000 235 -3.8969 2.00000 236 -3.8263 2.00000 237 -3.8024 2.00000 238 -3.7919 2.00000 239 -3.7597 2.00000 240 -3.7561 2.00000 241 -0.2603 0.00000 242 0.2344 0.00000 243 0.6775 0.00000 244 0.9190 0.00000 245 1.2403 0.00000 246 1.2955 0.00000 247 1.4309 0.00000 248 1.5127 0.00000 249 1.6921 0.00000 250 1.7237 0.00000 251 1.7736 0.00000 252 1.9094 0.00000 253 1.9793 0.00000 254 2.1122 0.00000 255 2.1223 0.00000 256 2.1804 0.00000 257 2.2425 0.00000 258 2.3520 0.00000 259 2.4369 0.00000 260 2.5212 0.00000 261 2.5647 0.00000 262 2.6657 0.00000 263 2.6746 0.00000 264 2.7350 0.00000 265 2.7420 0.00000 266 2.7766 0.00000 267 2.8330 0.00000 268 2.8402 0.00000 269 2.9121 0.00000 270 2.9959 0.00000 271 3.0254 0.00000 272 3.0430 0.00000 273 3.0849 0.00000 274 3.1208 0.00000 275 3.1435 0.00000 276 3.1830 0.00000 277 3.1868 0.00000 278 3.2194 0.00000 279 3.3089 0.00000 280 3.3695 0.00000 281 3.4279 0.00000 282 3.4323 0.00000 283 3.4409 0.00000 284 3.4511 0.00000 285 3.4998 0.00000 286 3.5306 0.00000 287 3.5411 0.00000 288 3.5996 0.00000 289 3.6044 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-0.045743 0.005389 4.23290 1.55767 6.62740 -0.057316 0.015601 -0.018385 12.29240 7.99333 6.62740 -0.057316 -0.015601 -0.018385 4.38714 3.39494 10.36205 -0.034839 0.020532 0.023478 12.44664 6.15606 10.36205 -0.034839 -0.020532 0.023478 7.26932 6.30474 3.14571 0.050331 0.115561 0.081783 15.32882 3.24626 3.14571 0.050331 -0.115561 0.081783 7.24154 8.04220 14.09692 0.052416 -0.010460 -0.107273 15.30104 1.50880 14.09692 0.052416 0.010460 -0.107273 4.74835 6.98450 4.49716 0.053399 0.084670 -0.015127 12.80785 2.56650 4.49716 0.053399 -0.084670 -0.015127 4.76183 7.29503 12.66152 0.025641 0.054157 -0.016291 12.82133 2.25597 12.66152 0.025641 -0.054157 -0.016291 6.62753 9.04113 3.97948 0.089752 -0.051451 -0.141428 14.68703 0.50987 3.97948 0.089752 0.051451 -0.141428 6.76088 5.28102 13.12858 0.016544 0.017396 0.032516 14.82038 4.26998 13.12858 0.016544 -0.017396 0.032516 6.31609 8.14246 6.82649 0.034871 0.052612 0.055922 14.37559 1.40854 6.82649 0.034871 -0.052612 0.055922 6.39565 6.37134 10.31904 0.003705 0.004594 0.009904 14.45515 3.17966 10.31904 0.003705 -0.004594 0.009904 8.78928 7.39798 5.17780 0.032547 0.019042 0.055416 0.72978 2.15302 5.17780 0.032547 -0.019042 0.055416 8.82981 7.00828 11.97714 -0.022031 -0.006205 -0.042840 0.77031 2.54272 11.97714 -0.022031 0.006205 -0.042840 6.85624 5.35364 5.85262 -0.004577 0.023334 0.033037 14.91574 4.19736 5.85262 -0.004577 -0.023334 0.033037 6.79990 8.99751 11.34540 0.003570 0.062235 -0.005023 14.85940 0.55349 11.34540 0.003570 -0.062235 -0.005023 9.52968 6.33196 8.57371 0.026527 0.014387 -0.018818 1.47018 3.21904 8.57371 0.026527 -0.014387 -0.018818 9.56803 7.91687 8.68790 0.000578 -0.018054 -0.017938 1.50853 1.63413 8.68790 0.000578 0.018054 -0.017938 6.72947 3.13536 8.45094 -0.077437 -0.067450 -0.005719 14.78897 6.41564 8.45094 -0.077437 0.067450 -0.005719 6.69538 1.57137 8.65307 0.015336 -0.009843 -0.003806 14.75488 7.97963 8.65307 0.015336 0.009843 -0.003806 11.67479 5.21017 6.73719 -0.017933 -0.001875 0.000303 3.61529 4.34083 6.73719 -0.017933 0.001875 0.000303 11.76327 9.03746 10.41960 0.004328 -0.024378 0.006373 3.70377 0.51354 10.41960 0.004328 0.024378 0.006373 4.08540 5.12222 8.01390 -0.015568 0.022012 0.003680 12.14490 4.42878 8.01390 -0.015568 -0.022012 0.003680 4.04061 9.27266 9.10156 0.003963 -0.066803 -0.021016 12.10011 0.27834 9.10156 0.003963 0.066803 -0.021016 11.82576 5.65654 10.96708 0.042165 0.009472 -0.023338 3.76626 3.89446 10.96708 0.042165 -0.009472 -0.023338 11.85781 8.81478 6.29228 -0.017269 0.008300 -0.001702 3.79831 0.73622 6.29228 -0.017269 -0.008300 -0.001702 5.11430 3.05440 10.95123 0.003457 0.000169 -0.008405 13.17380 6.49660 10.95123 0.003457 -0.000169 -0.008405 5.19940 1.45563 6.53263 0.098168 -0.038908 -0.002284 13.25890 8.09537 6.53263 0.098168 0.038908 -0.002284 0.09996 1.19270 13.97276 -0.085257 -0.001275 0.035198 8.15946 8.35830 13.97276 -0.085257 0.001275 0.035198 0.04436 3.70118 3.37528 0.031494 0.068336 -0.024572 8.10386 5.84982 3.37528 0.031494 -0.068336 -0.024572 6.64835 5.60624 2.88218 -0.048509 -0.112161 -0.032973 14.70785 3.94476 2.88218 -0.048509 0.112161 -0.032973 6.69838 8.82910 14.27731 0.024712 0.050442 0.013912 14.75788 0.72190 14.27731 0.024712 -0.050442 0.013912 12.21241 3.32368 4.71242 -0.058020 0.068524 0.011071 4.15291 6.22732 4.71242 -0.058020 -0.068524 0.011071 12.24303 1.46485 12.51157 0.007573 -0.009007 0.010740 4.18353 8.08615 12.51157 0.007573 0.009007 0.010740 4.15791 6.50673 12.64232 -0.003649 -0.034846 0.006754 12.21741 3.04427 12.64232 -0.003649 0.034846 0.006754 4.15340 7.77699 4.46676 0.034460 -0.059416 0.010184 12.21290 1.77401 4.46676 0.034460 0.059416 0.010184 6.39995 5.22049 14.02690 0.005770 0.019585 -0.024335 14.45945 4.33051 14.02690 0.005770 -0.019585 -0.024335 6.97101 8.94449 3.07335 -0.006924 -0.001515 0.102935 15.03051 0.60651 3.07335 -0.006924 0.001515 0.102935 6.74980 4.35231 12.76256 0.003306 0.008250 -0.017378 14.80930 5.19869 12.76256 0.003306 -0.008250 -0.017378 6.81404 0.43304 4.23612 0.000263 0.095092 0.038666 14.87354 9.11796 4.23612 0.000263 -0.095092 0.038666 5.54395 6.50260 9.85026 -0.039676 0.022336 -0.001442 13.60345 3.04840 9.85026 -0.039676 -0.022336 -0.001442 5.56144 7.82392 7.39150 -0.056777 -0.002461 -0.050721 13.62094 1.72708 7.39150 -0.056777 0.002461 -0.050721 6.94783 5.75732 9.78236 0.008771 -0.016828 0.009664 15.00733 3.79368 9.78236 0.008771 0.016828 0.009664 6.98085 8.55950 7.44074 -0.013314 0.001277 -0.081513 15.04035 0.99150 7.44074 -0.013314 -0.001277 -0.081513 9.39196 6.21297 12.17042 0.006736 -0.024393 0.010745 1.33246 3.33803 12.17042 0.006736 0.024393 0.010745 9.36314 8.20854 5.16431 -0.062884 -0.046363 0.014011 1.30364 1.34246 5.16431 -0.062884 0.046363 0.014011 9.33698 6.62299 5.44448 -0.021784 0.057233 0.021221 1.27748 2.92801 5.44448 -0.021784 -0.057233 0.021221 9.44977 7.78132 11.93002 -0.018484 0.008090 -0.000275 1.39027 1.76968 11.93002 -0.018484 -0.008090 -0.000275 7.21571 5.17379 6.76163 -0.002013 0.033133 -0.005429 15.27521 4.37721 6.76163 -0.002013 -0.033133 -0.005429 7.23961 9.11235 10.47222 -0.024558 -0.031963 0.035429 15.29911 0.43865 10.47222 -0.024558 0.031963 0.035429 6.81911 4.47637 5.39915 -0.014904 -0.044370 -0.011710 14.87861 5.07463 5.39915 -0.014904 0.044370 -0.011710 6.68738 0.36752 11.70413 -0.016564 -0.033652 -0.030508 14.74688 9.18348 11.70413 -0.016564 0.033652 -0.030508 ----------------------------------------------------------------------------------- total drift: 0.121525 0.000000 0.183909 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4705110045 eV energy without entropy= -647.4705110045 energy(sigma->0) = -647.47051100 d Force = 0.5531685E-03[-0.133E-03, 0.124E-02] d Energy = 0.4586674E-03 0.945E-04 d Force = 0.2014870E+01[ 0.202E+01, 0.201E+01] d Ewald = 0.2014871E+01-0.107E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.7894442E-03 (-0.1794584E+00) number of electron 479.9999996 magnetization augmentation part 17.5322589 magnetization free energy = -0.640071078231E+03 energy without entropy= -0.640071078231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4097537E-02 (-0.4461580E-02) number of electron 479.9999996 magnetization augmentation part 17.5325661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7865 0.7865 free energy = -0.640075175768E+03 energy without entropy= -0.640075175768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2038002E-03 (-0.5756896E-04) number of electron 479.9999996 magnetization augmentation part 17.5328187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5291 1.0189 2.0393 free energy = -0.640074971968E+03 energy without entropy= -0.640074971968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.6643699E-04 (-0.8084370E-04) number of electron 479.9999996 magnetization augmentation part 17.5328187 magnetization free energy = -0.640074905531E+03 energy without entropy= -0.640074905531E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1832 2 -40.1832 3 -39.3953 4 -39.3953 5 -38.6245 6 -38.6245 7 -42.3860 8 -42.3860 9 -43.3812 10 -43.3812 11 -42.2552 12 -42.2552 13 -97.3204 14 -97.3204 15 -97.6439 16 -97.6439 17 -96.1367 18 -96.1367 19 -97.5836 20 -97.5836 21 -96.2505 22 -96.2505 23 -97.5117 24 -97.5117 25 -96.3773 26 -96.3773 27 -97.3734 28 -97.3734 29 -97.4904 30 -97.4904 31 -78.6848 32 -78.6848 33 -78.8678 34 -78.8678 35 -78.7278 36 -78.7278 37 -78.3199 38 -78.3199 39 -79.4347 40 -79.4347 41 -77.9470 42 -77.9470 43 -80.3300 44 -80.3300 45 -79.1680 46 -79.1680 47 -79.3684 48 -79.3684 49 -78.1548 50 -78.1548 51 -79.9282 52 -79.9282 53 -78.5120 54 -78.5120 55 -79.1169 56 -79.1169 57 -78.5691 58 -78.5691 59 -79.5294 60 -79.5294 61 -78.0986 62 -78.0986 63 -79.2028 64 -79.2028 65 -78.2336 66 -78.2336 67 -42.1875 68 -42.1875 69 -42.1270 70 -42.1270 71 -42.2845 72 -42.2845 73 -42.3669 74 -42.3669 75 -42.3175 76 -42.3175 77 -41.3371 78 -41.3371 79 -42.1659 80 -42.1659 81 -42.0029 82 -42.0029 83 -41.0948 84 -41.0948 85 -42.8582 86 -42.8582 87 -41.2218 88 -41.2218 89 -43.1555 90 -43.1555 91 -42.8516 92 -42.8516 93 -43.9734 94 -43.9734 95 -44.1944 96 -44.1944 97 -43.0284 98 -43.0284 99 -42.7726 100 -42.7726 101 -41.5079 102 -41.5079 103 -41.4398 104 -41.4398 105 -42.7147 106 -42.7147 107 -42.5888 108 -42.5888 109 -43.9134 110 -43.9134 111 -41.5505 112 -41.5505 113 -43.0335 114 -43.0335 115 -42.1692 116 -42.1692 117 -42.3717 118 -42.3717 119 -42.0663 120 -42.0663 121 -42.3458 122 -42.3458 123 -41.3358 124 -41.3358 125 -42.8431 126 -42.8431 127 -43.0455 128 -43.0455 129 -41.4475 130 -41.4475 131 -42.4823 132 -42.4823 133 -41.8656 134 -41.8656 135 -42.6747 136 -42.6747 137 -41.5180 138 -41.5180 E-fermi : -3.4957 XC(G=0): -3.6867 alpha+bet : -2.6498 Fermi energy: -3.4957199102 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9064 2.00000 2 -32.9064 2.00000 3 -32.1103 2.00000 4 -32.1103 2.00000 5 -31.3430 2.00000 6 -31.3430 2.00000 7 -25.0346 2.00000 8 -25.0346 2.00000 9 -24.5473 2.00000 10 -24.5472 2.00000 11 -24.1295 2.00000 12 -24.1276 2.00000 13 -24.0904 2.00000 14 -24.0884 2.00000 15 -23.9575 2.00000 16 -23.9569 2.00000 17 -23.8561 2.00000 18 -23.8561 2.00000 19 -23.7723 2.00000 20 -23.7717 2.00000 21 -23.6366 2.00000 22 -23.6366 2.00000 23 -23.4971 2.00000 24 -23.4961 2.00000 25 -23.3891 2.00000 26 -23.3875 2.00000 27 -23.2632 2.00000 28 -23.2625 2.00000 29 -23.2237 2.00000 30 -23.2228 2.00000 31 -23.1139 2.00000 32 -23.1138 2.00000 33 -22.9132 2.00000 34 -22.9125 2.00000 35 -22.8491 2.00000 36 -22.8487 2.00000 37 -22.6935 2.00000 38 -22.6918 2.00000 39 -22.6233 2.00000 40 -22.6221 2.00000 41 -22.4811 2.00000 42 -22.4808 2.00000 43 -17.3243 2.00000 44 -17.3211 2.00000 45 -17.2179 2.00000 46 -17.2023 2.00000 47 -17.1352 2.00000 48 -17.1265 2.00000 49 -17.1084 2.00000 50 -17.0960 2.00000 51 -16.9992 2.00000 52 -16.9888 2.00000 53 -16.9126 2.00000 54 -16.9003 2.00000 55 -16.4281 2.00000 56 -16.4273 2.00000 57 -16.2844 2.00000 58 -16.2843 2.00000 59 -16.2773 2.00000 60 -16.2732 2.00000 61 -15.9980 2.00000 62 -15.9979 2.00000 63 -15.8458 2.00000 64 -15.8447 2.00000 65 -15.7501 2.00000 66 -15.7491 2.00000 67 -15.5929 2.00000 68 -15.5914 2.00000 69 -15.5638 2.00000 70 -15.5637 2.00000 71 -15.5577 2.00000 72 -15.5565 2.00000 73 -14.8265 2.00000 74 -14.8257 2.00000 75 -14.7932 2.00000 76 -14.7924 2.00000 77 -14.7552 2.00000 78 -14.7552 2.00000 79 -12.8246 2.00000 80 -12.8210 2.00000 81 -12.3608 2.00000 82 -12.3604 2.00000 83 -12.1107 2.00000 84 -12.1102 2.00000 85 -12.0769 2.00000 86 -12.0735 2.00000 87 -11.7681 2.00000 88 -11.7420 2.00000 89 -11.6694 2.00000 90 -11.6668 2.00000 91 -11.6313 2.00000 92 -11.6069 2.00000 93 -11.5259 2.00000 94 -11.5242 2.00000 95 -11.4280 2.00000 96 -11.4253 2.00000 97 -11.2478 2.00000 98 -11.2235 2.00000 99 -11.1945 2.00000 100 -11.1850 2.00000 101 -11.1382 2.00000 102 -11.1270 2.00000 103 -10.9940 2.00000 104 -10.9932 2.00000 105 -10.7646 2.00000 106 -10.7340 2.00000 107 -10.7303 2.00000 108 -10.7159 2.00000 109 -10.6534 2.00000 110 -10.5494 2.00000 111 -10.4166 2.00000 112 -10.3544 2.00000 113 -10.3091 2.00000 114 -10.3062 2.00000 115 -10.2641 2.00000 116 -10.2233 2.00000 117 -9.4754 2.00000 118 -9.4196 2.00000 119 -9.3054 2.00000 120 -9.2941 2.00000 121 -9.2399 2.00000 122 -9.2377 2.00000 123 -9.1826 2.00000 124 -9.1749 2.00000 125 -9.1477 2.00000 126 -9.0336 2.00000 127 -8.7652 2.00000 128 -8.7234 2.00000 129 -8.6806 2.00000 130 -8.6115 2.00000 131 -8.5861 2.00000 132 -8.4683 2.00000 133 -8.3827 2.00000 134 -8.3693 2.00000 135 -8.3106 2.00000 136 -8.3064 2.00000 137 -8.2961 2.00000 138 -8.2243 2.00000 139 -8.1028 2.00000 140 -8.0954 2.00000 141 -8.0325 2.00000 142 -7.9432 2.00000 143 -7.8902 2.00000 144 -7.8099 2.00000 145 -7.7811 2.00000 146 -7.7401 2.00000 147 -7.6866 2.00000 148 -7.6865 2.00000 149 -7.5708 2.00000 150 -7.4258 2.00000 151 -7.2843 2.00000 152 -7.2638 2.00000 153 -6.8339 2.00000 154 -6.8112 2.00000 155 -6.5852 2.00000 156 -6.5641 2.00000 157 -6.5450 2.00000 158 -6.5401 2.00000 159 -6.4188 2.00000 160 -6.3718 2.00000 161 -6.2278 2.00000 162 -6.1886 2.00000 163 -6.1479 2.00000 164 -6.1370 2.00000 165 -6.0902 2.00000 166 -6.0784 2.00000 167 -6.0171 2.00000 168 -6.0146 2.00000 169 -5.8188 2.00000 170 -5.8030 2.00000 171 -5.7441 2.00000 172 -5.7039 2.00000 173 -5.6688 2.00000 174 -5.6239 2.00000 175 -5.5972 2.00000 176 -5.5624 2.00000 177 -5.5210 2.00000 178 -5.5195 2.00000 179 -5.4933 2.00000 180 -5.4780 2.00000 181 -5.4338 2.00000 182 -5.4084 2.00000 183 -5.4032 2.00000 184 -5.4013 2.00000 185 -5.3861 2.00000 186 -5.3812 2.00000 187 -5.3468 2.00000 188 -5.3373 2.00000 189 -5.3269 2.00000 190 -5.3038 2.00000 191 -5.2942 2.00000 192 -5.2762 2.00000 193 -5.2759 2.00000 194 -5.2596 2.00000 195 -5.2410 2.00000 196 -5.2348 2.00000 197 -5.2308 2.00000 198 -5.2203 2.00000 199 -5.2146 2.00000 200 -5.2007 2.00000 201 -5.1787 2.00000 202 -5.1687 2.00000 203 -5.1213 2.00000 204 -5.0995 2.00000 205 -5.0900 2.00000 206 -5.0883 2.00000 207 -5.0601 2.00000 208 -5.0530 2.00000 209 -5.0499 2.00000 210 -5.0301 2.00000 211 -5.0299 2.00000 212 -4.9840 2.00000 213 -4.9718 2.00000 214 -4.9675 2.00000 215 -4.9410 2.00000 216 -4.9369 2.00000 217 -4.9205 2.00000 218 -4.9179 2.00000 219 -4.8706 2.00000 220 -4.8623 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----------------------------------------------------------------------------------------------- -.300E+02 0.725E-10 -.749E+02 -.226E-12 0.142E-13 -.534E-11 0.300E+02 0.000E+00 0.752E+02 0.338E-01 -.125E-11 -.108E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.95263 2.32441 3.90863 0.022181 0.008964 -0.018549 12.01213 7.22659 3.90863 0.022181 -0.008964 -0.018549 1.21991 7.19937 6.59484 0.020145 -0.024394 -0.030015 9.27941 2.35163 6.59484 0.020145 0.024394 -0.030015 1.41038 7.17582 10.76067 0.018957 -0.006101 -0.003520 9.46988 2.37518 10.76067 0.018957 0.006101 -0.003520 4.08950 2.44614 8.61378 -0.008294 0.027741 0.042839 12.14900 7.10486 8.61378 -0.008294 -0.027741 0.042839 6.71933 7.23799 5.05721 -0.030158 -0.003752 0.110243 14.77883 2.31301 5.05721 -0.030158 0.003752 0.110243 6.76938 7.12168 12.18227 0.001142 0.009764 0.063377 14.82888 2.42932 12.18227 0.001142 -0.009764 0.063377 11.92158 2.35710 8.47142 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7.12265 8.45805 -0.006032 -0.017633 0.009767 6.17316 2.32902 8.29597 0.018381 0.024197 0.030632 14.23266 7.22198 8.29597 0.018381 -0.024197 0.030632 4.10729 4.23481 7.58366 -0.010740 -0.016702 -0.029153 12.16679 5.31619 7.58366 -0.010740 0.016702 -0.029153 4.10273 0.61576 9.50440 -0.003496 0.027349 -0.005544 12.16223 8.93524 9.50440 -0.003496 -0.027349 -0.005544 4.23174 1.55761 6.62593 -0.011790 -0.012590 -0.028097 12.29124 7.99339 6.62593 -0.011790 0.012590 -0.028097 4.38737 3.39511 10.36145 -0.015984 0.008075 0.012742 12.44687 6.15589 10.36145 -0.015984 -0.008075 0.012742 7.27062 6.30105 3.14807 -0.030579 0.082240 0.051373 15.33012 3.24995 3.14807 -0.030579 -0.082240 0.051373 7.24266 8.04546 14.09390 -0.033777 -0.012263 -0.083614 15.30216 1.50554 14.09390 -0.033777 0.012263 -0.083614 4.74825 6.98432 4.49874 0.049239 0.033600 -0.021925 12.80775 2.56668 4.49874 0.049239 -0.033600 -0.021925 4.76240 7.29602 12.66110 0.046065 0.052801 -0.012024 12.82190 2.25498 12.66110 0.046065 -0.052801 -0.012024 6.63111 9.04049 3.97807 0.061462 -0.032550 -0.083150 14.69061 0.51051 3.97807 0.061462 0.032550 -0.083150 6.76162 5.28172 13.12901 0.016436 0.015537 0.021644 14.82112 4.26928 13.12901 0.016436 -0.015537 0.021644 6.31503 8.14459 6.82512 0.036934 0.043912 0.057206 14.37453 1.40641 6.82512 0.036934 -0.043912 0.057206 6.39417 6.37037 10.31976 0.014841 0.017191 0.013432 14.45367 3.18063 10.31976 0.014841 -0.017191 0.013432 8.78736 7.40036 5.18217 0.029629 0.047545 0.029199 0.72786 2.15064 5.18217 0.029629 -0.047545 0.029199 8.82900 7.00757 11.97662 -0.005445 -0.017758 -0.036248 0.76950 2.54343 11.97662 -0.005445 0.017758 -0.036248 6.85744 5.35486 5.85199 -0.013059 -0.013830 0.045896 14.91694 4.19614 5.85199 -0.013059 0.013830 0.045896 6.80081 8.99770 11.34666 -0.002591 0.050245 -0.019948 14.86031 0.55330 11.34666 -0.002591 -0.050245 -0.019948 9.53031 6.33130 8.57190 0.020361 0.010076 -0.015340 1.47081 3.21970 8.57190 0.020361 -0.010076 -0.015340 9.56754 7.91615 8.68713 -0.007753 -0.006882 -0.014026 1.50804 1.63485 8.68713 -0.007753 0.006882 -0.014026 6.72904 3.13522 8.45093 -0.061123 -0.044573 -0.001785 14.78854 6.41578 8.45093 -0.061123 0.044573 -0.001785 6.69500 1.57148 8.65325 0.009899 0.001154 -0.008165 14.75450 7.97952 8.65325 0.009899 -0.001154 -0.008165 11.67202 5.21013 6.73869 -0.013971 -0.004469 0.001603 3.61252 4.34087 6.73869 -0.013971 0.004469 0.001603 11.76255 9.03757 10.41844 0.001762 -0.026766 0.018633 3.70305 0.51343 10.41844 0.001762 0.026766 0.018633 4.08527 5.12285 8.01445 -0.016745 0.024425 0.001902 12.14477 4.42815 8.01445 -0.016745 -0.024425 0.001902 4.04085 9.27353 9.10060 0.004891 -0.057948 -0.017690 12.10035 0.27747 9.10060 0.004891 0.057948 -0.017690 11.82766 5.65629 10.96685 0.017530 -0.006210 -0.011776 3.76816 3.89471 10.96685 0.017530 0.006210 -0.011776 11.85750 8.81661 6.29264 -0.016718 -0.009894 0.003670 3.79800 0.73439 6.29264 -0.016718 0.009894 0.003670 5.11425 3.05458 10.95090 0.010771 -0.004438 -0.011141 13.17375 6.49642 10.95090 0.010771 0.004438 -0.011141 5.19937 1.45153 6.53568 0.049928 -0.025153 0.002183 13.25887 8.09947 6.53568 0.049928 0.025153 0.002183 0.10042 1.19127 13.97165 -0.028197 -0.029217 0.027892 8.15992 8.35973 13.97165 -0.028197 0.029217 0.027892 0.04478 3.70512 3.37798 0.049688 0.088911 -0.020770 8.10428 5.84588 3.37798 0.049688 -0.088911 -0.020770 6.64728 5.60315 2.88269 0.014574 -0.055861 -0.007221 14.70678 3.94785 2.88269 0.014574 0.055861 -0.007221 6.69862 8.83203 14.27685 0.054426 0.020120 0.004042 14.75812 0.71897 14.27685 0.054426 -0.020120 0.004042 12.21163 3.32437 4.71375 -0.035909 0.042132 0.003024 4.15213 6.22663 4.71375 -0.035909 -0.042132 0.003024 12.24358 1.46407 12.51144 0.000688 -0.011831 0.009270 4.18408 8.08693 12.51144 0.000688 0.011831 0.009270 4.15970 6.50727 12.64299 -0.015345 -0.040744 0.004567 12.21920 3.04373 12.64299 -0.015345 0.040744 0.004567 4.15343 7.77613 4.46691 0.018603 -0.037092 0.009289 12.21293 1.77487 4.46691 0.018603 0.037092 0.009289 6.39956 5.22040 14.02669 0.003577 0.019537 -0.018555 14.45906 4.33060 14.02669 0.003577 -0.019537 -0.018555 6.97776 8.94480 3.07414 0.008532 -0.001116 0.058447 15.03726 0.60620 3.07414 0.008532 0.001116 0.058447 6.74984 4.35355 12.76180 0.003426 0.006917 -0.015820 14.80934 5.19745 12.76180 0.003426 -0.006917 -0.015820 6.81113 0.43383 4.23575 0.004466 0.074351 0.028448 14.87063 9.11717 4.23575 0.004466 -0.074351 0.028448 5.54364 6.50463 9.84943 -0.033105 0.017233 -0.001631 13.60314 3.04637 9.84943 -0.033105 -0.017233 -0.001631 5.56156 7.82586 7.39026 -0.083702 -0.015975 -0.042990 13.62106 1.72514 7.39026 -0.083702 0.015975 -0.042990 6.94759 5.75784 9.78332 0.012652 -0.025600 -0.002292 15.00709 3.79316 9.78332 0.012652 0.025600 -0.002292 6.97893 8.55930 7.44095 0.012592 0.013890 -0.076673 15.03843 0.99170 7.44095 0.012592 -0.013890 -0.076673 9.39104 6.21190 12.17030 0.002204 -0.014237 0.007687 1.33154 3.33910 12.17030 0.002204 0.014237 0.007687 9.36063 8.21171 5.16708 -0.067196 -0.065300 0.011470 1.30113 1.33929 5.16708 -0.067196 0.065300 0.011470 9.33567 6.62590 5.44714 -0.006435 0.042262 0.025056 1.27617 2.92510 5.44714 -0.006435 -0.042262 0.025056 9.44913 7.78018 11.92898 -0.013248 0.013990 0.000097 1.38963 1.77082 11.92898 -0.013248 -0.013990 0.000097 7.21425 5.17495 6.76204 -0.000589 0.035233 -0.006853 15.27375 4.37605 6.76204 -0.000589 -0.035233 -0.006853 7.23863 9.11027 10.47230 -0.022603 -0.024935 0.033889 15.29813 0.44073 10.47230 -0.022603 0.024935 0.033889 6.82005 4.47647 5.39976 -0.015453 -0.027536 -0.008885 14.87955 5.07453 5.39976 -0.015453 0.027536 -0.008885 6.68600 0.36829 11.70239 -0.014670 -0.023963 -0.024380 14.74550 9.18271 11.70239 -0.014670 0.023963 -0.024380 ----------------------------------------------------------------------------------- total drift: 0.051103 0.000000 0.199605 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4765226944 eV energy without entropy= -647.4765226944 energy(sigma->0) = -647.47652269 d Force = 0.5695775E-02[ 0.416E-02, 0.724E-02] d Energy = 0.6011690E-02-0.316E-03 d Force =-0.4844499E+01[-0.483E+01,-0.486E+01] d Ewald =-0.4844492E+01-0.699E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006012 1 .order -0.005696 -0.007236 -0.004155 (g-gl).g = 0.321E-01 g.g = 0.279E-01 gl.gl = 0.245E-01 g(Force) = 0.279E-01 g(Stress)= 0.000E+00 ortho = 0.763E-03 gamma = 1.30941 trial = 0.25067 opt step = 0.58875 (harmonic = 0.58875) maximal distance =0.01585693 next E = -647.479009 (d E = -0.00850) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4224836E-02 (-0.3239009E+00) number of electron 479.9999992 magnetization augmentation part 17.5342716 magnetization free energy = -0.640070747132E+03 energy without entropy= -0.640070747132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7105271E-02 (-0.7883721E-02) number of electron 479.9999992 magnetization augmentation part 17.5347719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8228 0.8228 free energy = -0.640077852403E+03 energy without entropy= -0.640077852403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3143328E-03 (-0.1068848E-03) number of electron 479.9999992 magnetization augmentation part 17.5350750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5505 1.0231 2.0779 free energy = -0.640077538070E+03 energy without entropy= -0.640077538070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7297770E-04 (-0.1341374E-03) number of electron 479.9999992 magnetization augmentation part 17.5350037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3172 2.1891 1.0256 0.7370 free energy = -0.640077465093E+03 energy without entropy= -0.640077465093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1200677E-04 (-0.2377970E-04) number of electron 479.9999992 magnetization augmentation part 17.5350037 magnetization free energy = -0.640077477099E+03 energy without entropy= -0.640077477099E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1867 2 -40.1867 3 -39.3940 4 -39.3940 5 -38.6193 6 -38.6193 7 -42.3898 8 -42.3898 9 -43.3777 10 -43.3777 11 -42.2493 12 -42.2493 13 -97.3199 14 -97.3199 15 -97.6408 16 -97.6408 17 -96.1343 18 -96.1343 19 -97.5820 20 -97.5820 21 -96.2477 22 -96.2477 23 -97.5144 24 -97.5144 25 -96.3759 26 -96.3759 27 -97.3706 28 -97.3706 29 -97.4870 30 -97.4870 31 -78.6877 32 -78.6877 33 -78.8720 34 -78.8720 35 -78.7289 36 -78.7289 37 -78.3270 38 -78.3270 39 -79.4354 40 -79.4354 41 -77.9485 42 -77.9485 43 -80.3250 44 -80.3250 45 -79.1597 46 -79.1597 47 -79.3666 48 -79.3666 49 -78.1556 50 -78.1556 51 -79.9259 52 -79.9259 53 -78.5128 54 -78.5128 55 -79.1281 56 -79.1281 57 -78.5728 58 -78.5728 59 -79.5301 60 -79.5301 61 -78.1005 62 -78.1005 63 -79.2076 64 -79.2076 65 -78.2333 66 -78.2333 67 -42.1923 68 -42.1923 69 -42.1337 70 -42.1337 71 -42.2960 72 -42.2960 73 -42.3648 74 -42.3648 75 -42.3186 76 -42.3186 77 -41.3453 78 -41.3453 79 -42.1676 80 -42.1676 81 -42.0039 82 -42.0039 83 -41.1053 84 -41.1053 85 -42.8498 86 -42.8498 87 -41.2224 88 -41.2224 89 -43.1390 90 -43.1390 91 -42.8697 92 -42.8697 93 -43.9786 94 -43.9786 95 -44.1669 96 -44.1669 97 -43.0119 98 -43.0119 99 -42.7623 100 -42.7623 101 -41.5109 102 -41.5109 103 -41.4473 104 -41.4473 105 -42.7191 106 -42.7191 107 -42.5911 108 -42.5911 109 -43.9289 110 -43.9289 111 -41.5529 112 -41.5529 113 -43.0279 114 -43.0279 115 -42.1695 116 -42.1695 117 -42.3920 118 -42.3920 119 -42.0751 120 -42.0751 121 -42.3613 122 -42.3613 123 -41.3319 124 -41.3319 125 -42.8397 126 -42.8397 127 -43.0530 128 -43.0530 129 -41.4517 130 -41.4517 131 -42.4865 132 -42.4865 133 -41.8660 134 -41.8660 135 -42.6714 136 -42.6714 137 -41.5207 138 -41.5207 E-fermi : -3.4987 XC(G=0): -3.6921 alpha+bet : -2.6498 Fermi energy: -3.4987034427 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9094 2.00000 2 -32.9094 2.00000 3 -32.1090 2.00000 4 -32.1090 2.00000 5 -31.3379 2.00000 6 -31.3379 2.00000 7 -25.0227 2.00000 8 -25.0226 2.00000 9 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0.111E+02 -.683E+02 -.122E+03 -.121E+02 0.753E+02 0.124E+03 0.994E+00 -.698E+01 -.276E+01 -.279E-03 -.124E-02 -.952E-03 0.111E+02 0.683E+02 -.122E+03 -.121E+02 -.753E+02 0.124E+03 0.994E+00 0.698E+01 -.276E+01 -.279E-03 0.124E-02 -.952E-03 ----------------------------------------------------------------------------------------------- -.285E+02 0.518E-10 -.752E+02 -.178E-14 0.142E-13 0.195E-11 0.285E+02 0.000E+00 0.755E+02 0.383E-01 0.329E-11 -.847E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.95675 2.32575 3.90599 0.008036 0.002399 -0.011335 12.01625 7.22525 3.90599 0.008036 -0.002399 -0.011335 1.21930 7.19957 6.59295 0.020454 -0.022547 -0.026390 9.27880 2.35143 6.59295 0.020454 0.022547 -0.026390 1.41091 7.17502 10.76245 0.014335 -0.004642 -0.005303 9.47041 2.37598 10.76245 0.014335 0.004642 -0.005303 4.08963 2.44636 8.61413 -0.013743 0.037288 0.033938 12.14913 7.10464 8.61413 -0.013743 -0.037288 0.033938 6.71955 7.23693 5.05642 -0.036196 0.010545 0.107625 14.77905 2.31407 5.05642 -0.036196 -0.010545 0.107625 6.77001 7.12271 12.18100 -0.009722 0.005280 0.082644 14.82951 2.42829 12.18100 -0.009722 -0.005280 0.082644 11.91978 2.35648 8.47225 -0.001366 -0.015528 -0.008625 3.86028 7.19452 8.47225 -0.001366 0.015528 -0.008625 2.61788 9.27155 4.72118 -0.013866 0.003040 -0.026445 10.67738 0.27945 4.72118 -0.013866 -0.003040 -0.026445 2.71557 4.94693 12.36610 0.015847 -0.001902 0.005209 10.77507 4.60407 12.36610 0.015847 0.001902 0.005209 2.50579 4.77732 4.87419 -0.031697 -0.022621 0.001013 10.56529 4.77368 4.87419 -0.031697 0.022621 0.001013 2.69690 0.08428 12.15264 0.007069 0.001017 -0.003173 10.75640 9.46672 12.15264 0.007069 -0.001017 -0.003173 6.90838 2.56128 4.40389 0.004026 -0.017444 -0.011790 14.96788 6.98972 4.40389 0.004026 0.017444 -0.011790 6.69926 2.39670 12.12835 -0.014927 0.009617 0.007321 14.75876 7.15430 12.12835 -0.014927 -0.009617 0.007321 0.24233 9.43811 8.63975 -0.005937 0.002399 -0.019417 8.30183 0.11289 8.63975 -0.005937 -0.002399 -0.019417 0.17106 4.95496 8.53356 0.020630 -0.003489 -0.011415 8.23056 4.59604 8.53356 0.020630 0.003489 -0.011415 2.04677 2.42851 8.45704 0.017534 0.029606 -0.002839 10.10627 7.12249 8.45704 0.017534 -0.029606 -0.002839 6.17270 2.32979 8.29618 0.009373 -0.026594 0.027265 14.23220 7.22121 8.29618 0.009373 0.026594 0.027265 4.10874 4.23648 7.58294 -0.006209 -0.022074 -0.034858 12.16824 5.31452 7.58294 -0.006209 0.022074 -0.034858 4.10371 0.61678 9.50421 -0.003778 0.004751 -0.018632 12.16321 8.93422 9.50421 -0.003778 -0.004751 -0.018632 4.23018 1.55754 6.62394 0.059996 -0.054900 -0.030761 12.28968 7.99346 6.62394 0.059996 0.054900 -0.030761 4.38768 3.39534 10.36064 0.008691 -0.005932 0.001446 12.44718 6.15566 10.36064 0.008691 0.005932 0.001446 7.27238 6.29607 3.15124 -0.138737 0.034807 0.016693 15.33188 3.25493 3.15124 -0.138737 -0.034807 0.016693 7.24417 8.04985 14.08984 -0.138837 0.003658 -0.051702 15.30367 1.50115 14.08984 -0.138837 -0.003658 -0.051702 4.74811 6.98407 4.50088 0.052783 -0.040543 -0.013951 12.80761 2.56693 4.50088 0.052783 0.040543 -0.013951 4.76317 7.29735 12.66054 0.072566 0.055149 -0.001563 12.82267 2.25365 12.66054 0.072566 -0.055149 -0.001563 6.63593 9.03962 3.97617 0.043558 -0.019937 -0.019584 14.69543 0.51138 3.97617 0.043558 0.019937 -0.019584 6.76262 5.28266 13.12959 0.024035 0.018225 0.010601 14.82212 4.26834 13.12959 0.024035 -0.018225 0.010601 6.31360 8.14746 6.82328 0.030601 0.053912 0.033462 14.37310 1.40354 6.82328 0.030601 -0.053912 0.033462 6.39218 6.36907 10.32073 -0.004649 0.029314 0.025150 14.45168 3.18193 10.32073 -0.004649 -0.029314 0.025150 8.78477 7.40358 5.18807 0.035765 0.079323 0.010660 0.72527 2.14742 5.18807 0.035765 -0.079323 0.010660 8.82791 7.00662 11.97593 -0.001286 -0.043918 -0.039815 0.76841 2.54438 11.97593 -0.001286 0.043918 -0.039815 6.85904 5.35651 5.85114 -0.012684 -0.047817 0.053086 14.91854 4.19449 5.85114 -0.012684 0.047817 0.053086 6.80204 8.99795 11.34836 -0.003221 0.032968 -0.038566 14.86154 0.55305 11.34836 -0.003221 -0.032968 -0.038566 9.53117 6.33041 8.56948 0.010929 0.003882 -0.010466 1.47167 3.22059 8.56948 0.010929 -0.003882 -0.010466 9.56687 7.91517 8.68609 -0.020367 0.007850 -0.009178 1.50737 1.63583 8.68609 -0.020367 -0.007850 -0.009178 6.72845 3.13504 8.45093 -0.040564 -0.014028 0.004066 14.78795 6.41596 8.45093 -0.040564 0.014028 0.004066 6.69448 1.57164 8.65350 0.001220 0.016612 -0.013199 14.75398 7.97936 8.65350 0.001220 -0.016612 -0.013199 11.66829 5.21007 6.74070 -0.007925 -0.008820 0.004828 3.60879 4.34093 6.74070 -0.007925 0.008820 0.004828 11.76157 9.03773 10.41689 -0.002143 -0.029871 0.034885 3.70207 0.51327 10.41689 -0.002143 0.029871 0.034885 4.08509 5.12371 8.01519 -0.018366 0.028180 0.000071 12.14459 4.42729 8.01519 -0.018366 -0.028180 0.000071 4.04118 9.27470 9.09930 0.005358 -0.046401 -0.012654 12.10068 0.27630 9.09930 0.005358 0.046401 -0.012654 11.83022 5.65595 10.96655 -0.016570 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6.97635 8.55903 7.44124 0.045162 0.031113 -0.071331 15.03585 0.99197 7.44124 0.045162 -0.031113 -0.071331 9.38978 6.21047 12.17013 -0.004855 -0.001838 0.003812 1.33028 3.34053 12.17013 -0.004855 0.001838 0.003812 9.35724 8.21599 5.17082 -0.076573 -0.090248 0.011733 1.29774 1.33501 5.17082 -0.076573 0.090248 0.011733 9.33391 6.62982 5.45074 0.012322 0.022698 0.032838 1.27441 2.92118 5.45074 0.012322 -0.022698 0.032838 9.44828 7.77864 11.92759 -0.007750 0.021944 0.000968 1.38878 1.77236 11.92759 -0.007750 -0.021944 0.000968 7.21229 5.17651 6.76259 0.000773 0.038304 -0.009890 15.27179 4.37449 6.76259 0.000773 -0.038304 -0.009890 7.23731 9.10747 10.47241 -0.020399 -0.015008 0.033595 15.29681 0.44353 10.47241 -0.020399 0.015008 0.033595 6.82133 4.47662 5.40058 -0.016200 -0.004737 -0.005718 14.88083 5.07438 5.40058 -0.016200 0.004737 -0.005718 6.68413 0.36932 11.70005 -0.011860 -0.011992 -0.015426 14.74363 9.18168 11.70005 -0.011860 0.011992 -0.015426 ----------------------------------------------------------------------------------- total drift: 0.107018 0.000000 0.157938 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4809180839 eV energy without entropy= -647.4809180839 energy(sigma->0) = -647.48091808 d Force = 0.3822646E-02[ 0.204E-02, 0.560E-02] d Energy = 0.4395390E-02-0.573E-03 d Force =-0.6485746E+01[-0.646E+01,-0.651E+01] d Ewald =-0.6485728E+01-0.186E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3453721E-01 (-0.1291543E+01) number of electron 479.9999983 magnetization augmentation part 17.5378510 magnetization free energy = -0.640042927880E+03 energy without entropy= -0.640042927880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2862554E-01 (-0.3135107E-01) number of electron 479.9999983 magnetization augmentation part 17.5394013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8080 0.8080 free energy = -0.640071553421E+03 energy without entropy= -0.640071553421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1322897E-02 (-0.4147399E-03) number of electron 479.9999983 magnetization augmentation part 17.5393259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5464 1.0207 2.0722 free energy = -0.640070230524E+03 energy without entropy= -0.640070230524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4179737E-03 (-0.5452532E-03) number of electron 479.9999983 magnetization augmentation part 17.5386164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3082 2.1710 1.0333 0.7202 free energy = -0.640069812550E+03 energy without entropy= -0.640069812550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5320763E-04 (-0.9923654E-04) number of electron 479.9999983 magnetization augmentation part 17.5386164 magnetization free energy = -0.640069865758E+03 energy without entropy= -0.640069865758E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1937 2 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0.116E+02 -.685E+02 -.121E+03 -.126E+02 0.756E+02 0.124E+03 0.104E+01 -.701E+01 -.271E+01 -.524E-03 -.243E-02 -.185E-02 0.116E+02 0.685E+02 -.121E+03 -.126E+02 -.756E+02 0.124E+03 0.104E+01 0.701E+01 -.271E+01 -.524E-03 0.243E-02 -.185E-02 ----------------------------------------------------------------------------------------------- -.254E+02 0.437E-10 -.759E+02 0.133E-12 -.853E-13 -.767E-12 0.254E+02 0.000E+00 0.761E+02 0.790E-01 -.112E-11 -.163E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.96499 2.32845 3.90069 -0.006881 -0.005420 0.000531 12.02449 7.22255 3.90069 -0.006881 0.005420 0.000531 1.21808 7.19997 6.58916 0.018400 -0.020956 -0.019304 9.27758 2.35103 6.58916 0.018400 0.020956 -0.019304 1.41197 7.17343 10.76602 0.016188 0.002066 -0.009232 9.47147 2.37757 10.76602 0.016188 -0.002066 -0.009232 4.08989 2.44682 8.61482 -0.026063 0.057268 0.016489 12.14939 7.10418 8.61482 -0.026063 -0.057268 0.016489 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----------------------------------------------------------------------------------- total drift: 0.116819 0.000000 0.082555 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4769928525 eV energy without entropy= -647.4769928524 energy(sigma->0) = -647.47699285 d Force =-0.4216652E-02[-0.125E-01, 0.408E-02] d Energy =-0.3925231E-02-0.291E-03 d Force =-0.1280723E+02[-0.127E+02,-0.129E+02] d Ewald =-0.1280705E+02-0.187E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.7697104E-02 (-0.7326945E+00) number of electron 479.9999989 magnetization augmentation part 17.5381971 magnetization free energy = -0.640062115447E+03 energy without entropy= -0.640062115447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1613001E-01 (-0.1774063E-01) number of electron 479.9999989 magnetization augmentation part 17.5384916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7905 0.7905 free energy = -0.640078245457E+03 energy without entropy= -0.640078245457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.8330334E-03 (-0.2381812E-03) number of electron 479.9999989 magnetization augmentation part 17.5368109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 1.0184 2.0446 free energy = -0.640077412423E+03 energy without entropy= -0.640077412423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2781992E-03 (-0.3305274E-03) number of electron 479.9999989 magnetization augmentation part 17.5357723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 2.1514 1.0264 0.6871 free energy = -0.640077134224E+03 energy without entropy= -0.640077134224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3084706E-04 (-0.6057375E-04) number of electron 479.9999989 magnetization augmentation part 17.5357723 magnetization free energy = -0.640077165071E+03 energy without entropy= -0.640077165071E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1882 2 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0.112E+02 -.684E+02 -.122E+03 -.122E+02 0.754E+02 0.124E+03 0.101E+01 -.699E+01 -.275E+01 0.295E-03 0.161E-02 0.104E-02 0.112E+02 0.684E+02 -.122E+03 -.122E+02 -.754E+02 0.124E+03 0.101E+01 0.699E+01 -.275E+01 0.295E-03 -.161E-02 0.104E-02 ----------------------------------------------------------------------------------------------- -.276E+02 0.122E-09 -.757E+02 -.375E-12 -.568E-13 0.355E-11 0.278E+02 0.000E+00 0.757E+02 -.673E-01 -.111E-11 0.118E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.95878 2.32642 3.90468 0.005410 0.001088 -0.007954 12.01828 7.22458 3.90468 0.005410 -0.001088 -0.007954 1.21900 7.19967 6.59202 0.019329 -0.022284 -0.025648 9.27850 2.35133 6.59202 0.019329 0.022284 -0.025648 1.41117 7.17463 10.76333 0.015087 -0.003284 -0.004826 9.47067 2.37637 10.76333 0.015087 0.003284 -0.004826 4.08969 2.44648 8.61430 -0.016200 0.042722 0.030764 12.14919 7.10452 8.61430 -0.016200 -0.042722 0.030764 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----------------------------------------------------------------------------------- total drift: 0.127767 0.000000 0.124867 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4815079680 eV energy without entropy= -647.4815079680 energy(sigma->0) = -647.48150797 d Force = 0.4620148E-02[-0.197E-03, 0.944E-02] d Energy = 0.4515116E-02 0.105E-03 d Force = 0.9636960E+01[ 0.970E+01, 0.957E+01] d Ewald = 0.9636876E+01 0.835E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2528778E-03 (-0.2757762E+00) number of electron 479.9999981 magnetization augmentation part 17.5356126 magnetization free energy = -0.640076881346E+03 energy without entropy= -0.640076881346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6094410E-02 (-0.6619404E-02) number of electron 479.9999981 magnetization augmentation part 17.5356301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7926 0.7926 free energy = -0.640082975756E+03 energy without entropy= -0.640082975756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3255123E-03 (-0.8821500E-04) number of electron 479.9999981 magnetization augmentation part 17.5360779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5212 1.0196 2.0227 free energy = -0.640082650244E+03 energy without entropy= -0.640082650244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1169398E-03 (-0.1160997E-03) number of electron 479.9999981 magnetization augmentation part 17.5360955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3092 2.1413 1.0446 0.7419 free energy = -0.640082533304E+03 energy without entropy= -0.640082533304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1594557E-04 (-0.2232223E-04) number of electron 479.9999981 magnetization augmentation part 17.5360955 magnetization free energy = -0.640082549250E+03 energy without entropy= -0.640082549250E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1896 2 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----------------------------------------------------------------------------------- total drift: 0.060081 0.000000 0.101914 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4885752233 eV energy without entropy= -647.4885752233 energy(sigma->0) = -647.48857522 d Force = 0.7039256E-02[ 0.450E-02, 0.958E-02] d Energy = 0.7067255E-02-0.280E-04 d Force =-0.6032612E+01[-0.602E+01,-0.605E+01] d Ewald =-0.6032608E+01-0.322E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007067 1 .order -0.007039 -0.009578 -0.004500 (g-gl).g = 0.301E-01 g.g = 0.348E-01 gl.gl = 0.279E-01 g(Force) = 0.348E-01 g(Stress)= 0.000E+00 ortho = 0.386E-03 gamma = 1.08001 trial = 0.27229 opt step = 0.51359 (harmonic = 0.51359) maximal distance =0.01612300 next E = -647.490541 (d E = -0.00903) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3999152E-02 (-0.2170563E+00) number of electron 479.9999975 magnetization augmentation part 17.5356183 magnetization free energy = -0.640078534152E+03 energy without entropy= -0.640078534152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4935161E-02 (-0.5370078E-02) number of electron 479.9999975 magnetization augmentation part 17.5356503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8153 0.8153 free energy = -0.640083469314E+03 energy without entropy= -0.640083469314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2304090E-03 (-0.7207156E-04) number of electron 479.9999975 magnetization augmentation part 17.5360396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5242 1.0204 2.0281 free energy = -0.640083238905E+03 energy without entropy= -0.640083238905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6014743E-04 (-0.8651295E-04) number of electron 479.9999975 magnetization augmentation part 17.5360396 magnetization free energy = -0.640083178757E+03 energy without entropy= -0.640083178757E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1902 2 -40.1902 3 -39.3894 4 -39.3894 5 -38.6117 6 -38.6117 7 -42.3959 8 -42.3959 9 -43.3678 10 -43.3678 11 -42.2328 12 -42.2328 13 -97.3274 14 -97.3274 15 -97.6242 16 -97.6242 17 -96.1388 18 -96.1388 19 -97.5791 20 -97.5791 21 -96.2495 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-0.003660 -0.014595 -0.016707 1.50528 1.63753 8.68371 -0.003660 0.014595 -0.016707 6.72643 3.13465 8.45110 -0.004478 0.030780 0.012283 14.78593 6.41635 8.45110 -0.004478 -0.030780 0.012283 6.69332 1.57258 8.65365 0.022799 -0.009673 0.004329 14.75282 7.97842 8.65365 0.022799 0.009673 0.004329 11.66017 5.20966 6.74513 -0.009957 -0.014031 -0.015207 3.60067 4.34134 6.74513 -0.009957 0.014031 -0.015207 11.75939 9.03729 10.41464 0.011921 -0.034659 0.015129 3.69989 0.51371 10.41464 0.011921 0.034659 0.015129 4.08423 5.12632 8.01677 -0.016671 -0.030655 -0.034600 12.14373 4.42468 8.01677 -0.016671 0.030655 -0.034600 4.04201 9.27620 9.09628 0.006863 -0.002053 0.009140 12.10151 0.27480 9.09628 0.006863 0.002053 0.009140 11.83485 5.65426 10.96621 -0.043211 -0.040779 0.005748 3.77535 3.89674 10.96621 -0.043211 0.040779 0.005748 11.85572 8.82314 6.29451 -0.028474 -0.033149 0.000547 3.79622 0.72786 6.29451 -0.028474 0.033149 0.000547 5.11463 3.05500 10.94912 0.043286 -0.023443 -0.013481 13.17413 6.49600 10.94912 0.043286 0.023443 -0.013481 5.19797 1.43433 6.54881 -0.003399 0.002257 0.000663 13.25747 8.11667 6.54881 -0.003399 -0.002257 0.000663 0.10462 1.18299 13.96725 -0.096115 -0.022321 0.030698 8.16412 8.36801 13.96725 -0.096115 0.022321 0.030698 0.04872 3.72515 3.38911 -0.167936 -0.007041 -0.075652 8.10822 5.82585 3.38911 -0.167936 0.007041 -0.075652 6.64602 5.59115 2.88592 0.059379 -0.032502 0.017757 14.70552 3.95985 2.88592 0.059379 0.032502 0.017757 6.70235 8.84367 14.27447 0.025884 0.074913 0.003062 14.76185 0.70733 14.27447 0.025884 -0.074913 0.003062 12.20848 3.32710 4.71914 0.037717 -0.030735 -0.017939 4.14898 6.22390 4.71914 0.037717 0.030735 -0.017939 12.24557 1.46036 12.51104 -0.008522 -0.014035 0.006620 4.18607 8.09064 12.51104 -0.008522 0.014035 0.006620 4.16626 6.50824 12.64582 0.032965 0.053066 -0.002805 12.22576 3.04276 12.64582 0.032965 -0.053066 -0.002805 4.15319 7.77271 4.46778 0.011965 -0.019024 0.009963 12.21269 1.77829 4.46778 0.011965 0.019024 0.009963 6.39790 5.22053 14.02559 -0.007558 0.017924 0.007590 14.45740 4.33047 14.02559 -0.007558 -0.017924 0.007590 7.00746 8.94616 3.07675 0.066436 0.009421 -0.069009 15.06696 0.60484 3.07675 0.066436 -0.009421 -0.069009 6.75005 4.35891 12.75824 0.003392 0.016646 -0.003953 14.80955 5.19209 12.75824 0.003392 -0.016646 -0.003953 6.79923 0.43796 4.23437 0.021407 -0.059177 -0.031204 14.85873 9.11304 4.23437 0.021407 0.059177 -0.031204 5.54180 6.51337 9.84596 0.010263 -0.006105 0.014738 13.60130 3.03763 9.84596 0.010263 0.006105 0.014738 5.55858 7.83300 7.38433 -0.092545 -0.018266 -0.059047 13.61808 1.71800 7.38433 -0.092545 0.018266 -0.059047 6.94703 5.75892 9.78674 -0.030010 -0.000352 0.008083 15.00653 3.79208 9.78674 -0.030010 0.000352 0.008083 6.97236 8.55942 7.44014 0.128491 0.079156 -0.010709 15.03186 0.99158 7.44014 0.128491 -0.079156 -0.010709 9.38689 6.20755 12.16981 0.007503 -0.007400 0.003036 1.32739 3.34345 12.16981 0.007503 0.007400 0.003036 9.34798 8.22255 5.17910 0.037629 0.048238 0.007991 1.28848 1.32845 5.17910 0.037629 -0.048238 0.007991 9.33069 6.63853 5.45929 0.011543 0.046609 0.022068 1.27119 2.91247 5.45929 0.011543 -0.046609 0.022068 9.44631 7.77598 11.92467 -0.021365 -0.003364 0.004380 1.38681 1.77502 11.92467 -0.021365 0.003364 0.004380 7.20813 5.18083 6.76345 0.030525 0.014164 0.051343 15.26763 4.37017 6.76345 0.030525 -0.014164 0.051343 7.23402 9.10124 10.47350 0.018288 0.015876 -0.038699 15.29352 0.44976 10.47350 0.018288 -0.015876 -0.038699 6.82363 4.47712 5.40224 -0.013879 0.007237 -0.002006 14.88313 5.07388 5.40224 -0.013879 -0.007237 -0.002006 6.67990 0.37132 11.69476 -0.005899 0.022516 0.001420 14.73940 9.17968 11.69476 -0.005899 -0.022516 0.001420 ----------------------------------------------------------------------------------- total drift: 0.016951 -0.000000 0.136327 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4907010039 eV energy without entropy= -647.4907010039 energy(sigma->0) = -647.49070100 d Force = 0.1627085E-02[-0.734E-03, 0.399E-02] d Energy = 0.2125781E-02-0.499E-03 d Force =-0.5319030E+01[-0.531E+01,-0.533E+01] d Ewald =-0.5319029E+01-0.962E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1905689E-03 (-0.2840161E+00) number of electron 479.9999973 magnetization augmentation part 17.5364002 magnetization free energy = -0.640083048336E+03 energy without entropy= -0.640083048336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6272679E-02 (-0.6890396E-02) number of electron 479.9999973 magnetization augmentation part 17.5358153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8373 0.8373 free energy = -0.640089321015E+03 energy without entropy= -0.640089321015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2388462E-03 (-0.9071515E-04) number of electron 479.9999973 magnetization augmentation part 17.5363279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5606 1.0211 2.1001 free energy = -0.640089082169E+03 energy without entropy= -0.640089082169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4900560E-04 (-0.1056038E-03) number of electron 479.9999973 magnetization augmentation part 17.5363476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3250 2.2393 1.0191 0.7164 free energy = -0.640089033163E+03 energy without entropy= -0.640089033163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1419903E-04 (-0.1983171E-04) number of electron 479.9999973 magnetization augmentation part 17.5363476 magnetization free energy = -0.640089047362E+03 energy without entropy= -0.640089047362E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1878 2 -40.1878 3 -39.3858 4 -39.3858 5 -38.6109 6 -38.6109 7 -42.3962 8 -42.3962 9 -43.3618 10 -43.3618 11 -42.2267 12 -42.2267 13 -97.3270 14 -97.3270 15 -97.6175 16 -97.6175 17 -96.1418 18 -96.1418 19 -97.5714 20 -97.5714 21 -96.2517 22 -96.2517 23 -97.5084 24 -97.5084 25 -96.3766 26 -96.3766 27 -97.3594 28 -97.3594 29 -97.4775 30 -97.4775 31 -78.6930 32 -78.6930 33 -78.8779 34 -78.8779 35 -78.7356 36 -78.7356 37 -78.3316 38 -78.3316 39 -79.4304 40 -79.4304 41 -77.9473 42 -77.9473 43 -80.3024 44 -80.3024 45 -79.1629 46 -79.1629 47 -79.3576 48 -79.3576 49 -78.1533 50 -78.1533 51 -79.9044 52 -79.9044 53 -78.5216 54 -78.5216 55 -79.1423 56 -79.1423 57 -78.5666 58 -78.5666 59 -79.5317 60 -79.5317 61 -78.1070 62 -78.1070 63 -79.2190 64 -79.2190 65 -78.2293 66 -78.2293 67 -42.2022 68 -42.2022 69 -42.1203 70 -42.1203 71 -42.3031 72 -42.3031 73 -42.3847 74 -42.3847 75 -42.3284 76 -42.3284 77 -41.3380 78 -41.3380 79 -42.1557 80 -42.1557 81 -41.9992 82 -41.9992 83 -41.0977 84 -41.0977 85 -42.8524 86 -42.8524 87 -41.2213 88 -41.2213 89 -43.1577 90 -43.1577 91 -42.8391 92 -42.8391 93 -43.8998 94 -43.8998 95 -44.1625 96 -44.1625 97 -43.0302 98 -43.0302 99 -42.7646 100 -42.7646 101 -41.5032 102 -41.5032 103 -41.4192 104 -41.4192 105 -42.6781 106 -42.6781 107 -42.5999 108 -42.5999 109 -43.9011 110 -43.9011 111 -41.5625 112 -41.5625 113 -43.0002 114 -43.0002 115 -42.1548 116 -42.1548 117 -42.3934 118 -42.3934 119 -42.0518 120 -42.0518 121 -42.3861 122 -42.3861 123 -41.3456 124 -41.3456 125 -42.9040 126 -42.9040 127 -43.0516 128 -43.0516 129 -41.4524 130 -41.4524 131 -42.5263 132 -42.5263 133 -41.8860 134 -41.8860 135 -42.6827 136 -42.6827 137 -41.5256 138 -41.5256 E-fermi : -3.4994 XC(G=0): -3.6932 alpha+bet : -2.6498 Fermi energy: -3.4993999063 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9094 2.00000 2 -32.9094 2.00000 3 -32.1009 2.00000 4 -32.1009 2.00000 5 -31.3297 2.00000 6 -31.3297 2.00000 7 -24.9861 2.00000 8 -24.9860 2.00000 9 -24.5139 2.00000 10 -24.5137 2.00000 11 -24.1330 2.00000 12 -24.1296 2.00000 13 -24.1083 2.00000 14 -24.1047 2.00000 15 -23.9446 2.00000 16 -23.9441 2.00000 17 -23.8503 2.00000 18 -23.8503 2.00000 19 -23.7924 2.00000 20 -23.7918 2.00000 21 -23.6687 2.00000 22 -23.6686 2.00000 23 -23.5139 2.00000 24 -23.5130 2.00000 25 -23.3933 2.00000 26 -23.3919 2.00000 27 -23.2677 2.00000 28 -23.2674 2.00000 29 -23.2146 2.00000 30 -23.2140 2.00000 31 -23.1176 2.00000 32 -23.1176 2.00000 33 -22.9168 2.00000 34 -22.9161 2.00000 35 -22.8568 2.00000 36 -22.8564 2.00000 37 -22.6819 2.00000 38 -22.6798 2.00000 39 -22.6297 2.00000 40 -22.6281 2.00000 41 -22.4907 2.00000 42 -22.4904 2.00000 43 -17.2920 2.00000 44 -17.2887 2.00000 45 -17.2060 2.00000 46 -17.1877 2.00000 47 -17.1253 2.00000 48 -17.1105 2.00000 49 -17.0973 2.00000 50 -17.0882 2.00000 51 -16.9847 2.00000 52 -16.9715 2.00000 53 -16.9171 2.00000 54 -16.9018 2.00000 55 -16.4291 2.00000 56 -16.4284 2.00000 57 -16.2917 2.00000 58 -16.2914 2.00000 59 -16.2770 2.00000 60 -16.2722 2.00000 61 -15.9978 2.00000 62 -15.9977 2.00000 63 -15.8454 2.00000 64 -15.8443 2.00000 65 -15.7553 2.00000 66 -15.7542 2.00000 67 -15.5846 2.00000 68 -15.5830 2.00000 69 -15.5540 2.00000 70 -15.5540 2.00000 71 -15.5472 2.00000 72 -15.5458 2.00000 73 -14.8139 2.00000 74 -14.8131 2.00000 75 -14.7806 2.00000 76 -14.7798 2.00000 77 -14.7420 2.00000 78 -14.7419 2.00000 79 -12.7818 2.00000 80 -12.7780 2.00000 81 -12.3523 2.00000 82 -12.3521 2.00000 83 -12.1339 2.00000 84 -12.1331 2.00000 85 -12.0599 2.00000 86 -12.0562 2.00000 87 -11.7631 2.00000 88 -11.7323 2.00000 89 -11.6665 2.00000 90 -11.6638 2.00000 91 -11.6468 2.00000 92 -11.6188 2.00000 93 -11.5449 2.00000 94 -11.5443 2.00000 95 -11.4405 2.00000 96 -11.4379 2.00000 97 -11.2518 2.00000 98 -11.2238 2.00000 99 -11.2001 2.00000 100 -11.1886 2.00000 101 -11.1479 2.00000 102 -11.1351 2.00000 103 -11.0017 2.00000 104 -11.0010 2.00000 105 -10.7812 2.00000 106 -10.7449 2.00000 107 -10.7317 2.00000 108 -10.7273 2.00000 109 -10.6564 2.00000 110 -10.5555 2.00000 111 -10.4235 2.00000 112 -10.3604 2.00000 113 -10.3014 2.00000 114 -10.2985 2.00000 115 -10.2632 2.00000 116 -10.2228 2.00000 117 -9.4624 2.00000 118 -9.4053 2.00000 119 -9.2872 2.00000 120 -9.2799 2.00000 121 -9.2267 2.00000 122 -9.2219 2.00000 123 -9.1896 2.00000 124 -9.1812 2.00000 125 -9.1547 2.00000 126 -9.0420 2.00000 127 -8.7595 2.00000 128 -8.7266 2.00000 129 -8.6907 2.00000 130 -8.6141 2.00000 131 -8.5943 2.00000 132 -8.4755 2.00000 133 -8.3916 2.00000 134 -8.3716 2.00000 135 -8.3063 2.00000 136 -8.3028 2.00000 137 -8.2844 2.00000 138 -8.2199 2.00000 139 -8.1120 2.00000 140 -8.1044 2.00000 141 -8.0407 2.00000 142 -7.9432 2.00000 143 -7.9015 2.00000 144 -7.8123 2.00000 145 -7.7790 2.00000 146 -7.7361 2.00000 147 -7.7059 2.00000 148 -7.7052 2.00000 149 -7.5668 2.00000 150 -7.4199 2.00000 151 -7.2540 2.00000 152 -7.2352 2.00000 153 -6.8093 2.00000 154 -6.7894 2.00000 155 -6.5843 2.00000 156 -6.5659 2.00000 157 -6.5357 2.00000 158 -6.5311 2.00000 159 -6.4138 2.00000 160 -6.3676 2.00000 161 -6.2344 2.00000 162 -6.2005 2.00000 163 -6.1337 2.00000 164 -6.1240 2.00000 165 -6.1059 2.00000 166 -6.0883 2.00000 167 -6.0244 2.00000 168 -6.0213 2.00000 169 -5.8212 2.00000 170 -5.8072 2.00000 171 -5.7461 2.00000 172 -5.7101 2.00000 173 -5.6678 2.00000 174 -5.6210 2.00000 175 -5.5844 2.00000 176 -5.5469 2.00000 177 -5.5114 2.00000 178 -5.5080 2.00000 179 -5.4890 2.00000 180 -5.4766 2.00000 181 -5.4283 2.00000 182 -5.4037 2.00000 183 -5.3987 2.00000 184 -5.3974 2.00000 185 -5.3750 2.00000 186 -5.3650 2.00000 187 -5.3453 2.00000 188 -5.3383 2.00000 189 -5.3204 2.00000 190 -5.2921 2.00000 191 -5.2910 2.00000 192 -5.2710 2.00000 193 -5.2662 2.00000 194 -5.2425 2.00000 195 -5.2352 2.00000 196 -5.2257 2.00000 197 -5.2249 2.00000 198 -5.2154 2.00000 199 -5.2044 2.00000 200 -5.1933 2.00000 201 -5.1721 2.00000 202 -5.1619 2.00000 203 -5.1146 2.00000 204 -5.0911 2.00000 205 -5.0838 2.00000 206 -5.0835 2.00000 207 -5.0553 2.00000 208 -5.0466 2.00000 209 -5.0453 2.00000 210 -5.0296 2.00000 211 -5.0264 2.00000 212 -4.9795 2.00000 213 -4.9718 2.00000 214 -4.9629 2.00000 215 -4.9421 2.00000 216 -4.9376 2.00000 217 -4.9205 2.00000 218 -4.9190 2.00000 219 -4.8697 2.00000 220 -4.8602 2.00000 221 -4.8010 2.00000 222 -4.7960 2.00000 223 -4.2813 2.00000 224 -4.2788 2.00000 225 -4.2139 2.00000 226 -4.1850 2.00000 227 -4.1107 2.00000 228 -4.0659 2.00000 229 -4.0364 2.00000 230 -4.0110 2.00000 231 -3.9898 2.00000 232 -3.9702 2.00000 233 -3.9702 2.00000 234 -3.9480 2.00000 235 -3.8994 2.00000 236 -3.8257 2.00000 237 -3.8056 2.00000 238 -3.7976 2.00000 239 -3.7625 2.00000 240 -3.7592 2.00000 241 -0.2582 0.00000 242 0.2382 0.00000 243 0.6764 0.00000 244 0.9111 0.00000 245 1.2451 0.00000 246 1.2867 0.00000 247 1.4342 0.00000 248 1.5097 0.00000 249 1.6863 0.00000 250 1.7088 0.00000 251 1.7706 0.00000 252 1.8993 0.00000 253 1.9793 0.00000 254 2.1047 0.00000 255 2.1312 0.00000 256 2.1801 0.00000 257 2.2310 0.00000 258 2.3412 0.00000 259 2.4327 0.00000 260 2.5207 0.00000 261 2.5469 0.00000 262 2.6655 0.00000 263 2.6665 0.00000 264 2.7302 0.00000 265 2.7322 0.00000 266 2.7752 0.00000 267 2.8265 0.00000 268 2.8286 0.00000 269 2.8972 0.00000 270 2.9982 0.00000 271 3.0220 0.00000 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----------------------------------------------------------------------------------------------- -.248E+02 0.345E-10 -.765E+02 0.115E-12 -.995E-13 0.128E-12 0.247E+02 0.000E+00 0.763E+02 0.641E-01 -.836E-11 0.238E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.96918 2.32969 3.89781 -0.013689 -0.012221 0.010888 12.02868 7.22131 3.89781 -0.013689 0.012221 0.010888 1.21846 7.19907 6.58601 0.013597 -0.016790 -0.015751 9.27796 2.35193 6.58601 0.013597 0.016790 -0.015751 1.41325 7.17253 10.76745 0.010191 0.001902 -0.012475 9.47275 2.37847 10.76745 0.010191 -0.001902 -0.012475 4.08910 2.44932 8.61639 -0.014382 0.033247 -0.005974 12.14860 7.10168 8.61639 -0.014382 -0.033247 -0.005974 6.71830 7.23489 5.05943 -0.025872 0.032434 0.069977 14.77780 2.31611 5.05943 -0.025872 -0.032434 0.069977 6.77106 7.12608 12.18205 -0.018006 0.002892 0.070188 14.83056 2.42492 12.18205 -0.018006 -0.002892 0.070188 11.91461 2.35366 8.47417 0.013891 -0.014988 -0.018095 3.85511 7.19734 8.47417 0.013891 0.014988 -0.018095 2.62486 9.25989 4.71459 -0.015092 0.028912 -0.032703 10.68436 0.29111 4.71459 -0.015092 -0.028912 -0.032703 2.72153 4.94481 12.36261 0.022628 0.006902 0.020645 10.78103 4.60619 12.36261 0.022628 -0.006902 0.020645 2.49097 4.77066 4.87185 -0.021210 -0.032190 0.000823 10.55047 4.78034 4.87185 -0.021210 0.032190 0.000823 2.69506 0.08504 12.15185 0.008666 0.007689 -0.006635 10.75456 9.46596 12.15185 0.008666 -0.007689 -0.006635 6.91628 2.56662 4.39652 -0.004399 -0.020460 -0.017337 14.97578 6.98438 4.39652 -0.004399 0.020460 -0.017337 6.69598 2.39787 12.12381 -0.010998 0.019451 0.014298 14.75548 7.15313 12.12381 -0.010998 -0.019451 0.014298 0.24249 9.44091 8.64372 -0.005650 -0.000434 -0.032337 8.30199 0.11009 8.64372 -0.005650 0.000434 -0.032337 0.17387 4.96091 8.53710 0.012700 -0.020257 -0.007662 8.23337 4.59009 8.53710 0.012700 0.020257 -0.007662 2.04753 2.43019 8.45354 -0.008047 -0.014587 -0.007649 10.10703 7.12081 8.45354 -0.008047 0.014587 -0.007649 6.17069 2.32935 8.29779 -0.028943 0.002267 -0.006630 14.23019 7.22165 8.29779 -0.028943 -0.002267 -0.006630 4.11263 4.24048 7.57973 -0.016904 0.012925 0.003801 12.17213 5.31052 7.57973 -0.016904 -0.012925 0.003801 4.10607 0.61852 9.50239 -0.030813 -0.032369 0.009181 12.16557 8.93248 9.50239 -0.030813 0.032369 0.009181 4.22995 1.55385 6.61652 0.003870 -0.007706 0.016483 12.28945 7.99715 6.61652 0.003870 0.007706 0.016483 4.38967 3.39548 10.35822 -0.003293 0.018481 0.025529 12.44917 6.15552 10.35822 -0.003293 -0.018481 0.025529 7.27277 6.28158 3.16154 0.097860 -0.009076 0.062668 15.33227 3.26942 3.16154 0.097860 0.009076 0.062668 7.24285 8.06150 14.07550 0.049785 -0.006178 -0.002153 15.30235 1.48950 14.07550 0.049785 0.006178 -0.002153 4.74926 6.97950 4.50695 -0.020720 0.004531 -0.008676 12.80876 2.57150 4.50695 -0.020720 -0.004531 -0.008676 4.76843 7.30286 12.65904 -0.049169 -0.020709 0.010474 12.82793 2.24814 12.65904 -0.049169 0.020709 0.010474 6.65094 9.03789 3.97238 0.005252 0.010766 -0.024909 14.71044 0.51311 3.97238 0.005252 -0.010766 -0.024909 6.76668 5.28610 13.13102 0.019772 0.006498 0.002394 14.82618 4.26490 13.13102 0.019772 -0.006498 0.002394 6.30930 8.15762 6.81902 -0.066652 0.003785 0.022479 14.36880 1.39338 6.81902 -0.066652 -0.003785 0.022479 6.38575 6.36664 10.32438 0.013081 -0.010671 -0.018833 14.44525 3.18436 10.32438 0.013081 0.010671 -0.018833 8.77766 7.41603 5.20619 -0.059094 -0.048293 0.013280 0.71816 2.13497 5.20619 -0.059094 0.048293 0.013280 8.82532 7.00169 11.97156 0.012001 -0.001101 -0.061099 0.76582 2.54931 11.97156 0.012001 0.001101 -0.061099 6.86314 5.35786 5.85125 -0.031831 -0.011347 0.019458 14.92264 4.19314 5.85125 -0.031831 0.011347 0.019458 6.80490 8.99905 11.35176 -0.033831 -0.024569 -0.004337 14.86440 0.55195 11.35176 -0.033831 0.024569 -0.004337 9.53373 6.32737 8.56191 -0.005384 -0.012579 -0.000069 1.47423 3.22363 8.56191 -0.005384 0.012579 -0.000069 9.56381 7.91260 8.68248 0.009034 -0.026150 -0.020986 1.50431 1.63840 8.68248 0.009034 0.026150 -0.020986 6.72546 3.13497 8.45137 -0.024180 0.000264 0.004935 14.78496 6.41603 8.45137 -0.024180 -0.000264 0.004935 6.69320 1.57288 8.65373 0.030836 -0.027636 0.013838 14.75270 7.97812 8.65373 0.030836 0.027636 0.013838 11.65674 5.20925 6.74668 -0.001769 -0.012011 -0.010129 3.59724 4.34175 6.74668 -0.001769 0.012011 -0.010129 11.75868 9.03648 10.41410 0.019704 -0.029053 -0.003564 3.69918 0.51452 10.41410 0.019704 0.029053 -0.003564 4.08357 5.12700 8.01687 -0.014747 -0.026004 -0.032039 12.14307 4.42400 8.01687 -0.014747 0.026004 -0.032039 4.04247 9.27666 9.09518 0.002278 -0.018310 0.007803 12.10197 0.27434 9.09518 0.002278 0.018310 0.007803 11.83594 5.65284 10.96621 -0.024887 -0.024332 -0.011057 3.77644 3.89816 10.96621 -0.024887 0.024332 -0.011057 11.85468 8.82411 6.29512 -0.034020 -0.007982 -0.012518 3.79518 0.72689 6.29512 -0.034020 0.007982 -0.012518 5.11556 3.05468 10.94832 0.041081 -0.021562 -0.013984 13.17506 6.49632 10.94832 0.041081 0.021562 -0.013984 5.19722 1.42968 6.55248 0.061932 -0.011293 -0.009001 13.25672 8.12132 6.55248 0.061932 0.011293 -0.009001 0.10485 1.17982 13.96659 -0.077411 -0.014379 0.022528 8.16435 8.37118 13.96659 -0.077411 0.014379 0.022528 0.04775 3.73136 3.39093 -0.096330 0.022610 -0.049687 8.10725 5.81964 3.39093 -0.096330 -0.022610 -0.049687 6.64740 5.58763 2.88734 0.050395 -0.028727 0.018759 14.70690 3.96337 2.88734 0.050395 0.028727 0.018759 6.70446 8.84782 14.27376 0.040696 0.024997 -0.011144 14.76396 0.70318 14.27376 0.040696 -0.024997 -0.011144 12.20823 3.32731 4.72028 0.010762 0.013443 -0.005839 4.14873 6.22369 4.72028 0.010762 -0.013443 -0.005839 12.24589 1.45902 12.51108 0.009725 0.010062 0.010522 4.18639 8.09198 12.51108 0.009725 -0.010062 0.010522 4.16832 6.50901 12.64656 0.031210 0.055367 -0.004653 12.22782 3.04199 12.64656 0.031210 -0.055367 -0.004653 4.15321 7.77153 4.46823 0.029082 -0.040891 0.011059 12.21271 1.77947 4.46823 0.029082 0.040891 0.011059 6.39732 5.22097 14.02535 0.001023 0.017329 -0.013484 14.45682 4.33003 14.02535 0.001023 -0.017329 -0.013484 7.01691 8.94669 3.07621 0.020521 0.024754 0.051146 15.07641 0.60431 3.07621 0.020521 -0.024754 0.051146 6.75018 4.36067 12.75712 0.003044 0.009257 -0.004978 14.80968 5.19033 12.75712 0.003044 -0.009257 -0.004978 6.79640 0.43838 4.23356 0.038378 -0.018104 -0.021503 14.85590 9.11262 4.23356 0.038378 0.018104 -0.021503 5.54132 6.51570 9.84525 0.013516 -0.010480 0.014490 13.60082 3.03530 9.84525 0.013516 0.010480 0.014490 5.55546 7.83442 7.38162 -0.077886 -0.007187 -0.048537 13.61496 1.71658 7.38162 -0.077886 0.007187 -0.048537 6.94652 5.75893 9.78766 -0.043959 0.010251 0.014063 15.00602 3.79207 9.78766 -0.043959 -0.010251 0.014063 6.97292 8.56092 7.43933 0.080093 0.055100 -0.033589 15.03242 0.99008 7.43933 0.080093 -0.055100 -0.033589 9.38581 6.20627 12.16974 0.014327 -0.008749 0.001882 1.32631 3.34473 12.16974 0.014327 0.008749 0.001882 9.34459 8.22563 5.18258 0.038465 0.048882 0.006479 1.28509 1.32537 5.18258 0.038465 -0.048882 0.006479 9.32964 6.64279 5.46318 0.025064 0.021940 0.027735 1.27014 2.90821 5.46318 0.025064 -0.021940 0.027735 9.44517 7.77493 11.92357 -0.017574 -0.006941 0.004622 1.38567 1.77607 11.92357 -0.017574 0.006941 0.004622 7.20694 5.18290 6.76455 0.035620 -0.002346 0.057221 15.26644 4.36810 6.76455 0.035620 0.002346 0.057221 7.23292 9.09895 10.47344 0.019230 0.020955 -0.039977 15.29242 0.45205 10.47344 0.019230 -0.020955 -0.039977 6.82430 4.47745 5.40286 -0.011407 -0.021962 -0.008954 14.88380 5.07355 5.40286 -0.011407 0.021962 -0.008954 6.67808 0.37245 11.69262 -0.001161 0.009411 -0.000702 14.73758 9.17855 11.69262 -0.001161 -0.009411 -0.000702 ----------------------------------------------------------------------------------- total drift: 0.033729 0.000000 0.098990 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.4979514239 eV energy without entropy= -647.4979514239 energy(sigma->0) = -647.49795142 d Force = 0.6737463E-02[ 0.509E-02, 0.838E-02] d Energy = 0.7250420E-02-0.513E-03 d Force =-0.1095379E+02[-0.109E+02,-0.110E+02] d Ewald =-0.1095379E+02 0.445E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007250 1 .order -0.006737 -0.008380 -0.005095 (g-gl).g = 0.291E-01 g.g = 0.287E-01 gl.gl = 0.348E-01 g(Force) = 0.287E-01 g(Stress)= 0.000E+00 ortho =-0.304E-02 gamma = 0.83689 trial = 0.32055 opt step = 0.51826 (harmonic = 0.81773) maximal distance =0.01527674 next E = -647.499643 (d E = -0.00894) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.7160617E-03 (-0.1077973E+00) number of electron 479.9999973 magnetization augmentation part 17.5365143 magnetization free energy = -0.640088317102E+03 energy without entropy= -0.640088317102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2427568E-02 (-0.2654596E-02) number of electron 479.9999972 magnetization augmentation part 17.5361071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8296 0.8296 free energy = -0.640090744669E+03 energy without entropy= -0.640090744669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8845353E-04 (-0.3389913E-04) number of electron 479.9999972 magnetization augmentation part 17.5361071 magnetization free energy = -0.640090656216E+03 energy without entropy= -0.640090656216E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1862 2 -40.1862 3 -39.3841 4 -39.3841 5 -38.6106 6 -38.6106 7 -42.3959 8 -42.3959 9 -43.3588 10 -43.3588 11 -42.2248 12 -42.2248 13 -97.3271 14 -97.3271 15 -97.6140 16 -97.6140 17 -96.1426 18 -96.1426 19 -97.5683 20 -97.5683 21 -96.2523 22 -96.2523 23 -97.5067 24 -97.5067 25 -96.3771 26 -96.3771 27 -97.3576 28 -97.3576 29 -97.4758 30 -97.4758 31 -78.6948 32 -78.6948 33 -78.8781 34 -78.8781 35 -78.7348 36 -78.7348 37 -78.3302 38 -78.3302 39 -79.4250 40 -79.4250 41 -77.9474 42 -77.9474 43 -80.2965 44 -80.2965 45 -79.1663 46 -79.1663 47 -79.3571 48 -79.3571 49 -78.1566 50 -78.1566 51 -79.8995 52 -79.8995 53 -78.5259 54 -78.5259 55 -79.1428 56 -79.1428 57 -78.5621 58 -78.5621 59 -79.5321 60 -79.5321 61 -78.1084 62 -78.1084 63 -79.2193 64 -79.2193 65 -78.2291 66 -78.2291 67 -42.1984 68 -42.1984 69 -42.1157 70 -42.1157 71 -42.2940 72 -42.2940 73 -42.3882 74 -42.3882 75 -42.3261 76 -42.3261 77 -41.3335 78 -41.3335 79 -42.1570 80 -42.1570 81 -42.0020 82 -42.0020 83 -41.0904 84 -41.0904 85 -42.8571 86 -42.8571 87 -41.2206 88 -41.2206 89 -43.1683 90 -43.1683 91 -42.8461 92 -42.8461 93 -43.9133 94 -43.9133 95 -44.1608 96 -44.1608 97 -43.0255 98 -43.0255 99 -42.7769 100 -42.7769 101 -41.4989 102 -41.4989 103 -41.4197 104 -41.4197 105 -42.6675 106 -42.6675 107 -42.5982 108 -42.5982 109 -43.8793 110 -43.8793 111 -41.5656 112 -41.5656 113 -43.0066 114 -43.0066 115 -42.1536 116 -42.1536 117 -42.3917 118 -42.3917 119 -42.0459 120 -42.0459 121 -42.3734 122 -42.3734 123 -41.3486 124 -41.3486 125 -42.9047 126 -42.9047 127 -43.0525 128 -43.0525 129 -41.4525 130 -41.4525 131 -42.5298 132 -42.5298 133 -41.8852 134 -41.8852 135 -42.6878 136 -42.6878 137 -41.5230 138 -41.5230 E-fermi : -3.4987 XC(G=0): -3.6945 alpha+bet : -2.6498 Fermi energy: -3.4987199743 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9078 2.00000 2 -32.9078 2.00000 3 -32.0992 2.00000 4 -32.0992 2.00000 5 -31.3293 2.00000 6 -31.3293 2.00000 7 -24.9883 2.00000 8 -24.9883 2.00000 9 -24.5053 2.00000 10 -24.5052 2.00000 11 -24.1347 2.00000 12 -24.1314 2.00000 13 -24.1097 2.00000 14 -24.1063 2.00000 15 -23.9457 2.00000 16 -23.9451 2.00000 17 -23.8538 2.00000 18 -23.8538 2.00000 19 -23.7943 2.00000 20 -23.7937 2.00000 21 -23.6636 2.00000 22 -23.6635 2.00000 23 -23.5127 2.00000 24 -23.5118 2.00000 25 -23.3925 2.00000 26 -23.3911 2.00000 27 -23.2662 2.00000 28 -23.2660 2.00000 29 -23.2119 2.00000 30 -23.2114 2.00000 31 -23.1177 2.00000 32 -23.1176 2.00000 33 -22.9150 2.00000 34 -22.9143 2.00000 35 -22.8555 2.00000 36 -22.8550 2.00000 37 -22.6820 2.00000 38 -22.6798 2.00000 39 -22.6306 2.00000 40 -22.6290 2.00000 41 -22.4882 2.00000 42 -22.4879 2.00000 43 -17.2874 2.00000 44 -17.2840 2.00000 45 -17.2028 2.00000 46 -17.1843 2.00000 47 -17.1229 2.00000 48 -17.1083 2.00000 49 -17.0952 2.00000 50 -17.0855 2.00000 51 -16.9831 2.00000 52 -16.9697 2.00000 53 -16.9169 2.00000 54 -16.9013 2.00000 55 -16.4274 2.00000 56 -16.4267 2.00000 57 -16.2907 2.00000 58 -16.2904 2.00000 59 -16.2749 2.00000 60 -16.2701 2.00000 61 -15.9985 2.00000 62 -15.9985 2.00000 63 -15.8461 2.00000 64 -15.8449 2.00000 65 -15.7565 2.00000 66 -15.7554 2.00000 67 -15.5830 2.00000 68 -15.5814 2.00000 69 -15.5523 2.00000 70 -15.5523 2.00000 71 -15.5454 2.00000 72 -15.5439 2.00000 73 -14.8136 2.00000 74 -14.8128 2.00000 75 -14.7803 2.00000 76 -14.7795 2.00000 77 -14.7416 2.00000 78 -14.7415 2.00000 79 -12.7788 2.00000 80 -12.7750 2.00000 81 -12.3470 2.00000 82 -12.3467 2.00000 83 -12.1335 2.00000 84 -12.1328 2.00000 85 -12.0645 2.00000 86 -12.0609 2.00000 87 -11.7659 2.00000 88 -11.7342 2.00000 89 -11.6618 2.00000 90 -11.6590 2.00000 91 -11.6512 2.00000 92 -11.6229 2.00000 93 -11.5461 2.00000 94 -11.5458 2.00000 95 -11.4382 2.00000 96 -11.4351 2.00000 97 -11.2502 2.00000 98 -11.2218 2.00000 99 -11.1980 2.00000 100 -11.1867 2.00000 101 -11.1451 2.00000 102 -11.1321 2.00000 103 -11.0034 2.00000 104 -11.0027 2.00000 105 -10.7817 2.00000 106 -10.7453 2.00000 107 -10.7328 2.00000 108 -10.7281 2.00000 109 -10.6579 2.00000 110 -10.5561 2.00000 111 -10.4257 2.00000 112 -10.3620 2.00000 113 -10.2995 2.00000 114 -10.2967 2.00000 115 -10.2611 2.00000 116 -10.2206 2.00000 117 -9.4590 2.00000 118 -9.4014 2.00000 119 -9.2833 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----------------------------------------------------------------------------------------------- -.239E+02 0.142E-11 -.771E+02 0.210E-12 0.426E-13 0.924E-12 0.243E+02 0.000E+00 0.765E+02 -.298E+00 0.107E-10 0.746E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97135 2.33033 3.89637 -0.021503 -0.014674 0.016675 12.03085 7.22067 3.89637 -0.021503 0.014674 0.016675 1.21844 7.19884 6.58461 0.013001 -0.015605 -0.012228 9.27794 2.35216 6.58461 0.013001 0.015605 -0.012228 1.41377 7.17209 10.76826 0.008585 0.003430 -0.014233 9.47327 2.37891 10.76826 0.008585 -0.003430 -0.014233 4.08885 2.45019 8.61687 -0.011847 0.023780 -0.014481 12.14835 7.10081 8.61687 -0.011847 -0.023780 -0.014481 6.71782 7.23477 5.06070 -0.023304 0.032969 0.060700 14.77732 2.31623 5.06070 -0.023304 -0.032969 0.060700 6.77109 7.12672 12.18298 -0.017076 0.001052 0.054110 14.83059 2.42428 12.18298 -0.017076 -0.001052 0.054110 11.91379 2.35302 8.47439 0.014868 -0.013811 -0.019770 3.85429 7.19798 8.47439 0.014868 0.013811 -0.019770 2.62598 9.25799 4.71318 -0.016185 0.033271 -0.033613 10.68548 0.29301 4.71318 -0.016185 -0.033271 -0.033613 2.72274 4.94447 12.36213 0.022648 0.007799 0.022354 10.78224 4.60653 12.36213 0.022648 -0.007799 0.022354 2.48816 4.76927 4.87144 -0.019267 -0.032915 0.001459 10.54766 4.78173 4.87144 -0.019267 0.032915 0.001459 2.69480 0.08522 12.15165 0.009370 0.007674 -0.006055 10.75430 9.46578 12.15165 0.009370 -0.007674 -0.006055 6.91766 2.56738 4.39510 -0.005542 -0.018755 -0.018435 14.97716 6.98362 4.39510 -0.005542 0.018755 -0.018435 6.69530 2.39822 12.12310 -0.009623 0.019501 0.015544 14.75480 7.15278 12.12310 -0.009623 -0.019501 0.015544 0.24248 9.44139 8.64421 -0.006096 0.000230 -0.035220 8.30198 0.10961 8.64421 -0.006096 -0.000230 -0.035220 0.17450 4.96184 8.53765 0.011052 -0.022365 -0.006959 8.23400 4.58916 8.53765 0.011052 0.022365 -0.006959 2.04790 2.43045 8.45285 -0.024912 -0.009659 -0.006257 10.10740 7.12055 8.45285 -0.024912 0.009659 -0.006257 6.17004 2.32884 8.29810 -0.016182 0.026155 -0.008460 14.22954 7.22216 8.29810 -0.016182 -0.026155 -0.008460 4.11326 4.24126 7.57925 -0.026071 0.011579 -0.001779 12.17276 5.30974 7.57925 -0.026071 -0.011579 -0.001779 4.10631 0.61842 9.50197 -0.037214 -0.021235 0.022220 12.16581 8.93258 9.50197 -0.037214 0.021235 0.022220 4.23042 1.55278 6.61512 -0.035434 0.012255 0.033327 12.28992 7.99822 6.61512 -0.035434 -0.012255 0.033327 4.39013 3.39548 10.35784 -0.010608 0.029428 0.038854 12.44963 6.15552 10.35784 -0.010608 -0.029428 0.038854 7.27363 6.27880 3.16386 0.068634 0.023259 0.048378 15.33313 3.27220 3.16386 0.068634 -0.023259 0.048378 7.24299 8.06303 14.07255 0.038114 0.034926 0.017847 15.30249 1.48797 14.07255 0.038114 -0.034926 0.017847 4.74936 6.97816 4.50800 -0.020444 0.048089 -0.013135 12.80886 2.57284 4.50800 -0.020444 -0.048089 -0.013135 4.76937 7.30357 12.65886 -0.067508 0.000839 0.010437 12.82887 2.24743 12.65886 -0.067508 -0.000839 0.010437 6.65344 9.03814 3.97240 0.026683 -0.029204 -0.107306 14.71294 0.51286 3.97240 0.026683 0.029204 -0.107306 6.76756 5.28671 13.13110 0.013762 0.007500 0.017730 14.82706 4.26429 13.13110 0.013762 -0.007500 0.017730 6.30795 8.15933 6.81838 -0.050952 0.014908 0.040557 14.36745 1.39167 6.81838 -0.050952 -0.014908 0.040557 6.38462 6.36627 10.32489 0.014599 -0.013283 -0.014413 14.44412 3.18473 10.32489 0.014599 0.013283 -0.014413 8.77609 7.41776 5.20950 -0.059109 -0.031414 0.011799 0.71659 2.13324 5.20950 -0.059109 0.031414 0.011799 8.82504 7.00074 11.97041 0.007957 0.000628 -0.056174 0.76554 2.55026 11.97041 0.007957 -0.000628 -0.056174 6.86366 5.35760 5.85145 -0.036309 0.019026 0.023883 14.92316 4.19340 5.85145 -0.036309 -0.019026 0.023883 6.80514 8.99903 11.35229 -0.034655 -0.012138 -0.006456 14.86464 0.55197 11.35229 -0.034655 0.012138 -0.006456 9.53408 6.32665 8.56056 0.002174 -0.002792 -0.000267 1.47458 3.22435 8.56056 0.002174 0.002792 -0.000267 9.56321 7.91207 8.68171 0.017502 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10.94783 0.038967 0.020234 -0.014582 5.19675 1.42682 6.55474 0.103349 -0.019776 -0.014889 13.25625 8.12418 6.55474 0.103349 0.019776 -0.014889 0.10499 1.17786 13.96619 -0.066189 -0.008164 0.018490 8.16449 8.37314 13.96619 -0.066189 0.008164 0.018490 0.04714 3.73518 3.39206 -0.052061 0.039809 -0.034783 8.10664 5.81582 3.39206 -0.052061 -0.039809 -0.034783 6.64826 5.58546 2.88823 0.043771 -0.026963 0.017591 14.70776 3.96554 2.88823 0.043771 0.026963 0.017591 6.70575 8.85038 14.27332 0.048841 -0.005842 -0.018481 14.76525 0.70062 14.27332 0.048841 0.005842 -0.018481 12.20808 3.32745 4.72097 -0.005544 0.039824 0.001113 4.14858 6.22355 4.72097 -0.005544 -0.039824 0.001113 12.24609 1.45820 12.51110 0.021150 0.025634 0.013063 4.18659 8.09280 12.51110 0.021150 -0.025634 0.013063 4.16959 6.50947 12.64701 0.030808 0.057058 -0.005595 12.22909 3.04153 12.64701 0.030808 -0.057058 -0.005595 4.15323 7.77080 4.46850 0.039313 -0.053563 0.010907 12.21273 1.78020 4.46850 0.039313 0.053563 0.010907 6.39697 5.22124 14.02521 0.006579 0.017189 -0.027501 14.45647 4.32976 14.02521 0.006579 -0.017189 -0.027501 7.02274 8.94701 3.07589 -0.009851 0.034293 0.121821 15.08224 0.60399 3.07589 -0.009851 -0.034293 0.121821 6.75026 4.36175 12.75643 0.002682 0.005402 -0.005540 14.80976 5.18925 12.75643 0.002682 -0.005402 -0.005540 6.79466 0.43863 4.23305 0.047531 0.007151 -0.016244 14.85416 9.11237 4.23305 0.047531 -0.007151 -0.016244 5.54103 6.51714 9.84480 0.015166 -0.013126 0.013291 13.60053 3.03386 9.84480 0.015166 0.013126 0.013291 5.55354 7.83529 7.37995 -0.067516 -0.001216 -0.042638 13.61304 1.71571 7.37995 -0.067516 0.001216 -0.042638 6.94621 5.75894 9.78822 -0.051451 0.015908 0.016103 15.00571 3.79206 9.78822 -0.051451 -0.015908 0.016103 6.97326 8.56184 7.43882 0.050909 0.039717 -0.047108 15.03276 0.98916 7.43882 0.050909 -0.039717 -0.047108 9.38515 6.20549 12.16969 0.018522 -0.008874 0.001556 1.32565 3.34551 12.16969 0.018522 0.008874 0.001556 9.34250 8.22753 5.18473 0.038545 0.047854 0.003762 1.28300 1.32347 5.18473 0.038545 -0.047854 0.003762 9.32899 6.64541 5.46558 0.032873 0.007197 0.029188 1.26949 2.90559 5.46558 0.032873 -0.007197 0.029188 9.44447 7.77429 11.92289 -0.014951 -0.008838 0.005511 1.38497 1.77671 11.92289 -0.014951 0.008838 0.005511 7.20620 5.18418 6.76523 0.038389 -0.012368 0.060789 15.26570 4.36682 6.76523 0.038389 0.012368 0.060789 7.23224 9.09754 10.47340 0.019346 0.023853 -0.040496 15.29174 0.45346 10.47340 0.019346 -0.023853 -0.040496 6.82470 4.47766 5.40324 -0.010415 -0.039482 -0.012783 14.88420 5.07334 5.40324 -0.010415 0.039482 -0.012783 6.67696 0.37315 11.69131 0.001775 0.000850 -0.002405 14.73646 9.17785 11.69131 0.001775 -0.000850 -0.002405 ----------------------------------------------------------------------------------- total drift: 0.044813 0.000000 0.091787 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5004184195 eV energy without entropy= -647.5004184195 energy(sigma->0) = -647.50041842 d Force = 0.2387190E-02[ 0.163E-02, 0.314E-02] d Energy = 0.2466996E-02-0.798E-04 d Force =-0.6738196E+01[-0.673E+01,-0.674E+01] d Ewald =-0.6738195E+01-0.118E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.9649354E-02 (-0.4257355E+00) number of electron 479.9999972 magnetization augmentation part 17.5368168 magnetization free energy = -0.640081095315E+03 energy without entropy= -0.640081095315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9086534E-02 (-0.9996093E-02) number of electron 479.9999972 magnetization augmentation part 17.5361586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8384 0.8384 free energy = -0.640090181849E+03 energy without entropy= -0.640090181849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3499596E-03 (-0.1331398E-03) number of electron 479.9999972 magnetization augmentation part 17.5366937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5553 1.0265 2.0840 free energy = -0.640089831889E+03 energy without entropy= -0.640089831889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8039371E-04 (-0.1486759E-03) number of electron 479.9999972 magnetization augmentation part 17.5366576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 2.2599 1.0201 0.7474 free energy = -0.640089751495E+03 energy without entropy= -0.640089751495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2339401E-04 (-0.2894409E-04) number of electron 479.9999972 magnetization augmentation part 17.5366576 magnetization free energy = -0.640089774889E+03 energy without entropy= -0.640089774889E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1813 2 -40.1813 3 -39.3781 4 -39.3781 5 -38.6098 6 -38.6098 7 -42.3954 8 -42.3954 9 -43.3495 10 -43.3495 11 -42.2167 12 -42.2167 13 -97.3254 14 -97.3254 15 -97.6038 16 -97.6038 17 -96.1478 18 -96.1478 19 -97.5559 20 -97.5559 21 -96.2562 22 -96.2562 23 -97.4942 24 -97.4942 25 -96.3809 26 -96.3809 27 -97.3575 28 -97.3575 29 -97.4729 30 -97.4729 31 -78.6943 32 -78.6943 33 -78.8754 34 -78.8754 35 -78.7379 36 -78.7379 37 -78.3266 38 -78.3266 39 -79.4203 40 -79.4203 41 -77.9420 42 -77.9420 43 -80.2868 44 -80.2868 45 -79.1802 46 -79.1802 47 -79.3543 48 -79.3543 49 -78.1586 50 -78.1586 51 -79.8915 52 -79.8915 53 -78.5326 54 -78.5326 55 -79.1380 56 -79.1380 57 -78.5576 58 -78.5576 59 -79.5242 60 -79.5242 61 -78.1090 62 -78.1090 63 -79.2149 64 -79.2149 65 -78.2245 66 -78.2245 67 -42.1923 68 -42.1923 69 -42.1100 70 -42.1100 71 -42.2804 72 -42.2804 73 -42.3934 74 -42.3934 75 -42.3230 76 -42.3230 77 -41.3273 78 -41.3273 79 -42.1591 80 -42.1591 81 -42.0033 82 -42.0033 83 -41.0759 84 -41.0759 85 -42.8587 86 -42.8587 87 -41.2146 88 -41.2146 89 -43.1812 90 -43.1812 91 -42.8586 92 -42.8586 93 -43.9160 94 -43.9160 95 -44.1479 96 -44.1479 97 -43.0191 98 -43.0191 99 -42.7938 100 -42.7938 101 -41.4922 102 -41.4922 103 -41.4275 104 -41.4275 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----------------------------------------------------------------------------------------------- -.229E+02 0.520E-10 -.769E+02 0.298E-12 -.853E-13 -.176E-11 0.229E+02 0.000E+00 0.766E+02 0.776E-01 -.853E-11 0.340E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97568 2.33161 3.89350 -0.020876 -0.015334 0.023132 12.03518 7.21939 3.89350 -0.020876 0.015334 0.023132 1.21841 7.19837 6.58182 0.012639 -0.013198 -0.010875 9.27791 2.35263 6.58182 0.012639 0.013198 -0.010875 1.41480 7.17121 10.76988 0.007638 0.004881 -0.016659 9.47430 2.37979 10.76988 0.007638 -0.004881 -0.016659 4.08835 2.45193 8.61782 -0.005254 0.007275 -0.027375 12.14785 7.09907 8.61782 -0.005254 -0.007275 -0.027375 6.71685 7.23455 5.06324 -0.019255 0.027971 0.037816 14.77635 2.31645 5.06324 -0.019255 -0.027971 0.037816 6.77116 7.12800 12.18483 -0.015852 -0.001521 0.027799 14.83066 2.42300 12.18483 -0.015852 0.001521 0.027799 11.91214 2.35175 8.47484 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6.39625 5.22178 14.02492 0.017024 0.016191 -0.052951 14.45575 4.32922 14.02492 0.017024 -0.016191 -0.052951 7.03440 8.94767 3.07523 -0.067502 0.054846 0.268152 15.09390 0.60333 3.07523 -0.067502 -0.054846 0.268152 6.75041 4.36391 12.75506 0.002323 -0.004125 -0.007249 14.80991 5.18709 12.75506 0.002323 0.004125 -0.007249 6.79117 0.43915 4.23204 0.066675 0.055865 -0.006015 14.85067 9.11185 4.23204 0.066675 -0.055865 -0.006015 5.54043 6.52002 9.84392 0.019923 -0.019040 0.013329 13.59993 3.03098 9.84392 0.019923 0.019040 0.013329 5.54969 7.83703 7.37661 -0.048751 0.012452 -0.030702 13.60919 1.71397 7.37661 -0.048751 -0.012452 -0.030702 6.94559 5.75896 9.78934 -0.069550 0.029658 0.023986 15.00509 3.79204 9.78934 -0.069550 -0.029658 0.023986 6.97395 8.56369 7.43782 -0.008642 0.010817 -0.074831 15.03345 0.98731 7.43782 -0.008642 -0.010817 -0.074831 9.38382 6.20392 12.16959 0.027451 -0.010467 -0.000034 1.32432 3.34708 12.16959 0.027451 0.010467 -0.000034 9.33833 8.23132 5.18903 0.039493 0.051018 0.002583 1.27883 1.31968 5.18903 0.039493 -0.051018 0.002583 9.32770 6.65067 5.47038 0.050946 -0.025513 0.036751 1.26820 2.90033 5.47038 0.050946 0.025513 0.036751 9.44307 7.77299 11.92153 -0.009743 -0.013275 0.005645 1.38357 1.77801 11.92153 -0.009743 0.013275 0.005645 7.20472 5.18674 6.76659 0.044600 -0.032733 0.067569 15.26422 4.36426 6.76659 0.044600 0.032733 0.067569 7.23089 9.09472 10.47333 0.020077 0.029812 -0.041700 15.29039 0.45628 10.47333 0.020077 -0.029812 -0.041700 6.82552 4.47807 5.40401 -0.007131 -0.076596 -0.022116 14.88502 5.07293 5.40401 -0.007131 0.076596 -0.022116 6.67471 0.37454 11.68867 0.007580 -0.016579 -0.005574 14.73421 9.17646 11.68867 0.007580 0.016579 -0.005574 ----------------------------------------------------------------------------------- total drift: 0.034280 0.000000 0.060916 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5012675931 eV energy without entropy= -647.5012675931 energy(sigma->0) = -647.50126759 d Force = 0.7276566E-03[-0.181E-02, 0.326E-02] d Energy = 0.8491736E-03-0.122E-03 d Force =-0.1343595E+02[-0.134E+02,-0.135E+02] d Ewald =-0.1343595E+02 0.202E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5449245E-04 (-0.1516978E+00) number of electron 479.9999975 magnetization augmentation part 17.5380136 magnetization free energy = -0.640089697003E+03 energy without entropy= -0.640089697003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3406923E-02 (-0.3709497E-02) number of electron 479.9999975 magnetization augmentation part 17.5375737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8294 0.8294 free energy = -0.640093103925E+03 energy without entropy= -0.640093103925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1229958E-03 (-0.4468390E-04) number of electron 479.9999975 magnetization augmentation part 17.5378158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5842 1.0144 2.1539 free energy = -0.640092980930E+03 energy without entropy= -0.640092980930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.1311503E-04 (-0.5777213E-04) number of electron 479.9999975 magnetization augmentation part 17.5378158 magnetization free energy = -0.640092967815E+03 energy without entropy= -0.640092967815E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 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-------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 91457.22169 92729.66323************ 0.00000 0.00000 55.69310 Hartree 99187.64482 99650.59610-92023.45245 -0.00000 -0.00000 41.75852 E(xc) -2039.03263 -2033.22921 -2043.11344 0.00000 0.00000 0.15630 Local ************************188361.39996 -0.00000 0.00000 -97.43920 n-local 79.26652 82.77052 78.19897 -0.00000 0.00000 -0.12392 augment -43.09021 -55.45844 -33.89334 -0.00000 0.00000 0.09993 Kinetic 8307.87005 8082.59695 8469.87339 -0.00000 0.00000 -0.71876 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.37187 -8.14701 -7.99716 0.00000 0.00000 0.09552 ------------------------------------------------------------------------------------- Total -5.13614 -6.32897 -3.31675 0.00000 0.00000 -0.47850 in kB -2.05583 -2.53328 -1.32759 0.00000 0.00000 -0.19153 external pressure = -1.97 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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0.122E+02 -.687E+02 -.120E+03 -.132E+02 0.758E+02 0.123E+03 0.110E+01 -.702E+01 -.263E+01 -.209E-03 -.233E-03 0.108E-02 0.122E+02 0.687E+02 -.120E+03 -.132E+02 -.758E+02 0.123E+03 0.110E+01 0.702E+01 -.263E+01 -.209E-03 0.233E-03 0.108E-02 ----------------------------------------------------------------------------------------------- -.223E+02 0.326E-10 -.770E+02 0.275E-12 0.156E-12 0.173E-11 0.223E+02 0.000E+00 0.768E+02 0.306E-01 -.460E-12 0.239E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97809 2.33227 3.89195 -0.023050 -0.013435 0.024720 12.03759 7.21873 3.89195 -0.023050 0.013435 0.024720 1.21847 7.19802 6.58011 0.012201 -0.013846 -0.006630 9.27797 2.35298 6.58011 0.012201 0.013846 -0.006630 1.41545 7.17073 10.77073 0.005215 0.003491 -0.017956 9.47495 2.38027 10.77073 0.005215 -0.003491 -0.017956 4.08802 2.45299 8.61821 -0.003023 -0.001116 -0.031569 12.14752 7.09801 8.61821 -0.003023 0.001116 -0.031569 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8.56484 7.43677 -0.033829 -0.000338 -0.075999 15.03381 0.98616 7.43677 -0.033829 0.000338 -0.075999 9.38321 6.20293 12.16954 0.026090 -0.003434 -0.002898 1.32371 3.34807 12.16954 0.026090 0.003434 -0.002898 9.33612 8.23386 5.19157 0.024275 0.033335 0.000138 1.27662 1.31714 5.19157 0.024275 -0.033335 0.000138 9.32725 6.65360 5.47342 0.041957 -0.022341 0.031852 1.26775 2.89740 5.47342 0.041957 0.022341 0.031852 9.44218 7.77215 11.92077 -0.003720 -0.010525 0.005413 1.38268 1.77885 11.92077 -0.003720 0.010525 0.005413 7.20413 5.18805 6.76780 0.042113 -0.040071 0.056859 15.26363 4.36295 6.76780 0.042113 0.040071 0.056859 7.23021 9.09324 10.47304 0.013547 0.030926 -0.028366 15.28971 0.45776 10.47304 0.013547 -0.030926 -0.028366 6.82596 4.47784 5.40433 -0.004724 -0.061743 -0.010269 14.88546 5.07316 5.40433 -0.004724 0.061743 -0.010269 6.67343 0.37526 11.68709 0.009421 -0.021667 -0.005097 14.73293 9.17574 11.68709 0.009421 0.021667 -0.005097 ----------------------------------------------------------------------------------- total drift: 0.074635 0.000000 0.040639 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5053897437 eV energy without entropy= -647.5053897437 energy(sigma->0) = -647.50538974 d Force = 0.3835255E-02[ 0.272E-02, 0.495E-02] d Energy = 0.4122151E-02-0.287E-03 d Force =-0.5981605E+01[-0.597E+01,-0.599E+01] d Ewald =-0.5981605E+01 0.362E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004122 1 .order -0.003835 -0.004951 -0.002719 (g-gl).g = 0.525E-01 g.g = 0.474E-01 gl.gl = 0.287E-01 g(Force) = 0.474E-01 g(Stress)= 0.000E+00 ortho =-0.457E-02 gamma = 1.83124 trial = 0.12685 opt step = 0.28138 (harmonic = 0.28138) maximal distance =0.01427256 next E = -647.506759 (d E = -0.00549) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3129698E-02 (-0.2257073E+00) number of electron 479.9999979 magnetization augmentation part 17.5395139 magnetization free energy = -0.640089851232E+03 energy without entropy= -0.640089851232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4978090E-02 (-0.5452875E-02) number of electron 479.9999978 magnetization augmentation part 17.5389329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8352 0.8352 free energy = -0.640094829322E+03 energy without entropy= -0.640094829322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1809888E-03 (-0.6733111E-04) number of electron 479.9999978 magnetization augmentation part 17.5392254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5847 1.0171 2.1524 free energy = -0.640094648333E+03 energy without entropy= -0.640094648333E+03 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-0.002697 1.27392 1.31404 5.19467 0.006288 -0.012448 -0.002697 9.32670 6.65716 5.47713 0.031537 -0.018855 0.026659 1.26720 2.89384 5.47713 0.031537 0.018855 0.026659 9.44110 7.77113 11.91983 0.003865 -0.007233 0.004921 1.38160 1.77987 11.91983 0.003865 0.007233 0.004921 7.20341 5.18963 6.76927 0.039644 -0.048974 0.044358 15.26291 4.36137 6.76927 0.039644 0.048974 0.044358 7.22939 9.09144 10.47267 0.005811 0.032288 -0.012106 15.28889 0.45956 10.47267 0.005811 -0.032288 -0.012106 6.82649 4.47757 5.40471 -0.001629 -0.043858 0.003976 14.88599 5.07343 5.40471 -0.001629 0.043858 0.003976 6.67188 0.37613 11.68516 0.012006 -0.027981 -0.004247 14.73138 9.17487 11.68516 0.012006 0.027981 -0.004247 ----------------------------------------------------------------------------------- total drift: 0.096844 0.000000 0.027577 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5081887848 eV energy without entropy= -647.5081887848 energy(sigma->0) = -647.50818878 d Force = 0.2072476E-02[ 0.832E-03, 0.331E-02] d Energy = 0.2799041E-02-0.727E-03 d Force =-0.7252797E+01[-0.723E+01,-0.727E+01] d Ewald =-0.7252796E+01-0.111E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.5139360E-03 (-0.2567742E-01) number of electron 479.9999979 magnetization augmentation part 17.5398704 magnetization free energy = -0.640094134397E+03 energy without entropy= -0.640094134397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5593377E-03 (-0.6375912E-03) number of electron 479.9999979 magnetization augmentation part 17.5395926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8871 0.8871 free energy = -0.640094693735E+03 energy without entropy= -0.640094693735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.1109155E-04 (-0.7709704E-05) number of electron 479.9999979 magnetization augmentation part 17.5395926 magnetization free energy = -0.640094682643E+03 energy without entropy= -0.640094682643E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1749 2 -40.1749 3 -39.3729 4 -39.3729 5 -38.6093 6 -38.6093 7 -42.3981 8 -42.3981 9 -43.3335 10 -43.3335 11 -42.2142 12 -42.2142 13 -97.3270 14 -97.3270 15 -97.5902 16 -97.5902 17 -96.1494 18 -96.1494 19 -97.5467 20 -97.5467 21 -96.2546 22 -96.2546 23 -97.4901 24 -97.4901 25 -96.3866 26 -96.3866 27 -97.3565 28 -97.3565 29 -97.4646 30 -97.4646 31 -78.7000 32 -78.7000 33 -78.8777 34 -78.8777 35 -78.7432 36 -78.7432 37 -78.3234 38 -78.3234 39 -79.4042 40 -79.4042 41 -77.9395 42 -77.9395 43 -80.2628 44 -80.2628 45 -79.2012 46 -79.2012 47 -79.3530 48 -79.3530 49 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6.76977 0.039065 0.051898 0.040497 7.22912 9.09084 10.47255 0.003702 0.032829 -0.006750 15.28862 0.46016 10.47255 0.003702 -0.032829 -0.006750 6.82667 4.47747 5.40484 -0.000478 -0.038320 0.008824 14.88617 5.07353 5.40484 -0.000478 0.038320 0.008824 6.67136 0.37642 11.68452 0.013144 -0.029955 -0.003513 14.73086 9.17458 11.68452 0.013144 0.029955 -0.003513 ----------------------------------------------------------------------------------- total drift: 0.075613 0.000000 -0.014574 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5086314228 eV energy without entropy= -647.5086314228 energy(sigma->0) = -647.50863142 d Force = 0.3124290E-03[ 0.346E-03, 0.279E-03] d Energy = 0.4426380E-03-0.130E-03 d Force =-0.2425046E+01[-0.242E+01,-0.243E+01] d Ewald =-0.2425047E+01 0.876E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2736098E-02 (-0.1000652E+00) number of electron 479.9999981 magnetization augmentation part 17.5407500 magnetization free energy = -0.640091957636E+03 energy without entropy= -0.640091957636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2143663E-02 (-0.2352069E-02) number of electron 479.9999981 magnetization augmentation part 17.5403393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8338 0.8338 free energy = -0.640094101300E+03 energy without entropy= -0.640094101300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7583412E-04 (-0.2955533E-04) number of electron 479.9999981 magnetization augmentation part 17.5403393 magnetization free energy = -0.640094025466E+03 energy without entropy= -0.640094025466E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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----------------------------------------------------------------------------------- total drift: 0.029778 0.000000 -0.002261 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5087487367 eV energy without entropy= -647.5087487367 energy(sigma->0) = -647.50874874 d Force = 0.3104646E-04[-0.629E-03, 0.691E-03] d Energy = 0.1173139E-03-0.863E-04 d Force =-0.4837378E+01[-0.483E+01,-0.485E+01] d Ewald =-0.4837379E+01 0.984E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1816792E-03 (-0.2406787E-01) number of electron 479.9999980 magnetization augmentation part 17.5404777 magnetization free energy = -0.640093919621E+03 energy without entropy= -0.640093919621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.6141566E-03 (-0.6465930E-03) number of electron 479.9999980 magnetization augmentation part 17.5405845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7431 0.7431 free energy = -0.640094533777E+03 energy without entropy= -0.640094533777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.3007043E-04 (-0.6125722E-05) number of electron 479.9999980 magnetization augmentation part 17.5405845 magnetization free energy = -0.640094503707E+03 energy without entropy= -0.640094503707E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1723 2 -40.1723 3 -39.3711 4 -39.3711 5 -38.6093 6 -38.6093 7 -42.3992 8 -42.3992 9 -43.3279 10 -43.3279 11 -42.2136 12 -42.2136 13 -97.3268 14 -97.3268 15 -97.5863 16 -97.5863 17 -96.1506 18 -96.1506 19 -97.5432 20 -97.5432 21 -96.2549 22 -96.2549 23 -97.4865 24 -97.4865 25 -96.3889 26 -96.3889 27 -97.3574 28 -97.3574 29 -97.4630 30 -97.4630 31 -78.7002 32 -78.7002 33 -78.8781 34 -78.8781 35 -78.7454 36 -78.7454 37 -78.3229 38 -78.3229 39 -79.4021 40 -79.4021 41 -77.9385 42 -77.9385 43 -80.2561 44 -80.2561 45 -79.2077 46 -79.2077 47 -79.3510 48 -79.3510 49 -78.1759 50 -78.1759 51 -79.8678 52 -79.8678 53 -78.5513 54 -78.5513 55 -79.1376 56 -79.1376 57 -78.5519 58 -78.5519 59 -79.5058 60 -79.5058 61 -78.1110 62 -78.1110 63 -79.2012 64 -79.2012 65 -78.2223 66 -78.2223 67 -42.1925 68 -42.1925 69 -42.1234 70 -42.1234 71 -42.2892 72 -42.2892 73 -42.3759 74 -42.3759 75 -42.3308 76 -42.3308 77 -41.3367 78 -41.3367 79 -42.1721 80 -42.1721 81 -41.9947 82 -41.9947 83 -41.0742 84 -41.0742 85 -42.8410 86 -42.8410 87 -41.2030 88 -41.2030 89 -43.1355 90 -43.1355 91 -42.9049 92 -42.9049 93 -43.9023 94 -43.9023 95 -44.1143 96 -44.1143 97 -43.0581 98 -43.0581 99 -42.7870 100 -42.7870 101 -41.5165 102 -41.5165 103 -41.4669 104 -41.4669 105 -42.6606 106 -42.6606 107 -42.6279 108 -42.6279 109 -43.8620 110 -43.8620 111 -41.5934 112 -41.5934 113 -42.9801 114 -42.9801 115 -42.1421 116 -42.1421 117 -42.3888 118 -42.3888 119 -42.0505 120 -42.0505 121 -42.3345 122 -42.3345 123 -41.3522 124 -41.3522 125 -42.8735 126 -42.8735 127 -43.0285 128 -43.0285 129 -41.4672 130 -41.4672 131 -42.5196 132 -42.5196 133 -41.8693 134 -41.8693 135 -42.6694 136 -42.6694 137 -41.5137 138 -41.5137 E-fermi : -3.5104 XC(G=0): -3.6935 alpha+bet : -2.6498 Fermi energy: -3.5103706972 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8928 2.00000 2 -32.8928 2.00000 3 -32.0862 2.00000 4 -32.0862 2.00000 5 -31.3280 2.00000 6 -31.3280 2.00000 7 -24.9642 2.00000 8 -24.9642 2.00000 9 -24.4748 2.00000 10 -24.4747 2.00000 11 -24.1076 2.00000 12 -24.1040 2.00000 13 -24.0829 2.00000 14 -24.0791 2.00000 15 -23.9460 2.00000 16 -23.9455 2.00000 17 -23.9087 2.00000 18 -23.9086 2.00000 19 -23.7736 2.00000 20 -23.7729 2.00000 21 -23.6392 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2.00000 221 -4.7961 2.00000 222 -4.7915 2.00000 223 -4.2909 2.00000 224 -4.2889 2.00000 225 -4.2181 2.00000 226 -4.1907 2.00000 227 -4.1172 2.00000 228 -4.0781 2.00000 229 -4.0466 2.00000 230 -4.0205 2.00000 231 -3.9941 2.00000 232 -3.9774 2.00000 233 -3.9773 2.00000 234 -3.9530 2.00000 235 -3.9048 2.00000 236 -3.8321 2.00000 237 -3.8145 2.00000 238 -3.8080 2.00000 239 -3.7714 2.00000 240 -3.7679 2.00000 241 -0.2300 0.00000 242 0.2704 0.00000 243 0.7027 0.00000 244 0.9100 0.00000 245 1.2620 0.00000 246 1.2964 0.00000 247 1.4550 0.00000 248 1.4989 0.00000 249 1.7089 0.00000 250 1.7186 0.00000 251 1.7779 0.00000 252 1.9158 0.00000 253 2.0153 0.00000 254 2.1242 0.00000 255 2.1666 0.00000 256 2.1728 0.00000 257 2.2231 0.00000 258 2.3590 0.00000 259 2.4393 0.00000 260 2.5108 0.00000 261 2.5488 0.00000 262 2.6652 0.00000 263 2.6672 0.00000 264 2.7195 0.00000 265 2.7483 0.00000 266 2.7753 0.00000 267 2.8116 0.00000 268 2.8411 0.00000 269 2.9006 0.00000 270 3.0200 0.00000 271 3.0276 0.00000 272 3.0536 0.00000 273 3.1000 0.00000 274 3.1170 0.00000 275 3.1513 0.00000 276 3.1795 0.00000 277 3.2131 0.00000 278 3.2266 0.00000 279 3.3078 0.00000 280 3.3636 0.00000 281 3.4015 0.00000 282 3.4105 0.00000 283 3.4400 0.00000 284 3.4495 0.00000 285 3.5021 0.00000 286 3.5216 0.00000 287 3.5254 0.00000 288 3.5836 0.00000 289 3.6150 0.00000 290 3.6175 0.00000 291 3.6292 0.00000 292 3.6832 0.00000 293 3.6919 0.00000 294 3.7245 0.00000 295 3.7629 0.00000 296 3.8057 0.00000 297 3.8546 0.00000 298 3.8638 0.00000 299 3.8748 0.00000 300 3.9361 0.00000 301 3.9399 0.00000 302 4.0220 0.00000 303 4.0314 0.00000 304 4.0582 0.00000 305 4.0712 0.00000 306 4.0930 0.00000 307 4.0997 0.00000 308 4.1235 0.00000 309 4.1379 0.00000 310 4.1628 0.00000 311 4.1672 0.00000 312 4.2223 0.00000 313 4.2409 0.00000 314 4.2799 0.00000 315 4.2949 0.00000 316 4.3111 0.00000 317 4.3525 0.00000 318 4.3883 0.00000 319 4.4251 0.00000 320 4.4563 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------------------- -.209E+02 0.516E-10 -.770E+02 0.611E-12 0.142E-13 0.199E-12 0.209E+02 0.000E+00 0.771E+02 0.646E-01 0.130E-11 -.945E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.98306 2.33362 3.88877 -0.036286 -0.017280 0.034709 12.04256 7.21738 3.88877 -0.036286 0.017280 0.034709 1.21860 7.19730 6.57661 0.010949 -0.013121 -0.006363 9.27810 2.35370 6.57661 0.010949 0.013121 -0.006363 1.41679 7.16973 10.77247 0.000857 0.003187 -0.021081 9.47629 2.38127 10.77247 0.000857 -0.003187 -0.021081 4.08735 2.45518 8.61901 -0.000269 -0.015656 -0.042744 12.14685 7.09582 8.61901 -0.000269 0.015656 -0.042744 6.71475 7.23468 5.06849 -0.005730 0.026471 -0.008034 14.77425 2.31632 5.06849 -0.005730 -0.026471 -0.008034 6.77099 7.13027 12.18868 -0.012328 -0.007101 -0.024237 14.83049 2.42073 12.18868 -0.012328 0.007101 -0.024237 11.90949 2.34926 8.47520 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7.11923 8.44894 -0.048055 -0.036563 -0.013432 6.16645 2.32762 8.29957 0.036156 0.009423 0.004581 14.22595 7.22338 8.29957 0.036156 -0.009423 0.004581 4.11596 4.24558 7.57617 -0.059816 -0.024636 -0.022738 12.17546 5.30542 7.57617 -0.059816 0.024636 -0.022738 4.10683 0.61807 9.50052 -0.029770 0.032176 0.002273 12.16633 8.93293 9.50052 -0.029770 -0.032176 0.002273 4.23092 1.54804 6.60891 0.008330 0.061701 0.086661 12.29042 8.00296 6.60891 0.008330 -0.061701 0.086661 4.39212 3.39642 10.35701 -0.013151 0.033719 0.055063 12.45162 6.15458 10.35701 -0.013151 -0.033719 0.055063 7.27828 6.26428 3.17726 -0.086481 0.043712 -0.015498 15.33778 3.28672 3.17726 -0.086481 -0.043712 -0.015498 7.24378 8.07377 14.05706 -0.030735 0.082143 0.095322 15.30328 1.47723 14.05706 -0.030735 -0.082143 0.095322 4.74977 6.97314 4.51342 0.011886 0.027093 -0.014058 12.80927 2.57786 4.51342 0.011886 -0.027093 -0.014058 4.77258 7.30799 12.65799 -0.031257 0.042999 0.022869 12.83208 2.24301 12.65799 -0.031257 -0.042999 0.022869 6.66890 9.03773 3.96759 -0.039949 -0.020434 -0.010918 14.72840 0.51327 3.96759 -0.039949 0.020434 -0.010918 6.77256 5.29033 13.13239 0.007526 0.003004 0.004628 14.83206 4.26067 13.13239 0.007526 -0.003004 0.004628 6.29996 8.16963 6.81588 0.015289 0.052654 0.061633 14.35946 1.38137 6.81588 0.015289 -0.052654 0.061633 6.37883 6.36387 10.32733 0.022171 0.019652 0.028257 14.43833 3.18713 10.32733 0.022171 -0.019652 0.028257 8.76581 7.42765 5.22824 0.033096 0.056130 0.023535 0.70631 2.12335 5.22824 0.033096 -0.056130 0.023535 8.82336 6.99557 11.96288 -0.010086 -0.025654 -0.062042 0.76386 2.55543 11.96288 -0.010086 0.025654 -0.062042 6.86581 5.35750 5.85333 -0.041723 0.033583 0.063274 14.92531 4.19350 5.85333 -0.041723 -0.033583 0.063274 6.80572 8.99910 11.35509 -0.022428 0.026145 -0.074200 14.86522 0.55190 11.35509 -0.022428 -0.026145 -0.074200 9.53633 6.32291 8.55303 0.013871 0.018780 0.002588 1.47683 3.22809 8.55303 0.013871 -0.018780 0.002588 9.56047 7.90819 8.67692 0.018178 -0.018285 -0.019277 1.50097 1.64281 8.67692 0.018178 0.018285 -0.019277 6.72039 3.13524 8.45233 -0.040522 -0.032474 -0.007907 14.77989 6.41576 8.45233 -0.040522 0.032474 -0.007907 6.69355 1.57297 8.65463 0.005372 -0.010104 0.006971 14.75305 7.97803 8.65463 0.005372 0.010104 0.006971 11.64306 5.20741 6.75303 0.016714 -0.004642 -0.013112 3.58356 4.34359 6.75303 0.016714 0.004642 -0.013112 11.75645 9.03285 10.41119 0.021711 0.002189 -0.013654 3.69695 0.51815 10.41119 0.021711 -0.002189 -0.013654 4.08067 5.12940 8.01676 -0.006895 0.004444 -0.014511 12.14017 4.42160 8.01676 -0.006895 -0.004444 -0.014511 4.04422 9.27760 9.09080 -0.013048 -0.032595 0.026653 12.10372 0.27340 9.09080 -0.013048 0.032595 0.026653 11.84053 5.64715 10.96540 0.007794 0.005732 -0.023711 3.78103 3.90385 10.96540 0.007794 -0.005732 -0.023711 11.84962 8.82879 6.29690 -0.035060 0.034014 -0.039075 3.79012 0.72221 6.29690 -0.035060 -0.034014 -0.039075 5.11999 3.05301 10.94481 0.011094 -0.001236 -0.017660 13.17949 6.49799 10.94481 0.011094 0.001236 -0.017660 5.19755 1.41011 6.56692 0.048477 -0.021427 -0.022474 13.25705 8.14089 6.56692 0.048477 0.021427 -0.022474 0.10494 1.16698 13.96408 0.049486 -0.001335 -0.013883 8.16444 8.38402 13.96408 0.049486 0.001335 -0.013883 0.04449 3.75802 3.39829 0.131389 0.093008 0.041343 8.10399 5.79298 3.39829 0.131389 -0.093008 0.041343 6.65369 5.57295 2.89352 0.021036 0.010931 0.025011 14.71319 3.97805 2.89352 0.021036 -0.010931 0.025011 6.71429 8.86335 14.27015 0.006549 -0.034855 -0.033011 14.77379 0.68765 14.27015 0.006549 0.034855 -0.033011 12.20647 3.32999 4.72520 -0.009783 0.069732 0.007836 4.14697 6.22101 4.72520 -0.009783 -0.069732 0.007836 12.24803 1.45460 12.51156 0.014319 0.024456 0.009963 4.18853 8.09640 12.51156 0.014319 -0.024456 0.009963 4.17722 6.51322 12.64940 -0.026893 0.006053 -0.012474 12.23672 3.03778 12.64940 -0.026893 -0.006053 -0.012474 4.15444 7.76519 4.47028 0.008498 -0.008387 0.005351 12.21394 1.78581 4.47028 0.008498 0.008387 0.005351 6.39529 5.22305 14.02341 0.002530 0.006861 -0.019115 14.45479 4.32795 14.02341 0.002530 -0.006861 -0.019115 7.05405 8.94986 3.07906 0.020548 0.041700 0.069921 15.11355 0.60114 3.07906 0.020548 -0.041700 0.069921 6.75074 4.36771 12.75246 0.001932 0.000776 0.000008 14.81024 5.18329 12.75246 0.001932 -0.000776 0.000008 6.78615 0.44111 4.23012 0.076554 -0.011474 -0.036662 14.84565 9.10989 4.23012 0.076554 0.011474 -0.036662 5.53974 6.52483 9.84258 0.022760 -0.027292 0.009588 13.59924 3.02617 9.84258 0.022760 0.027292 0.009588 5.54188 7.84040 7.37004 -0.018903 0.036332 0.009768 13.60138 1.71060 7.37004 -0.018903 -0.036332 0.009768 6.94317 5.75954 9.79181 -0.047638 0.000365 -0.007916 15.00267 3.79146 9.79181 -0.047638 -0.000365 -0.007916 6.97503 8.56721 7.43462 -0.086063 -0.022710 -0.079123 15.03453 0.98379 7.43462 -0.086063 0.022710 -0.079123 9.38196 6.20090 12.16942 0.024112 0.011000 -0.010195 1.32246 3.35010 12.16942 0.024112 -0.011000 -0.010195 9.33157 8.23908 5.19679 -0.007301 -0.001998 -0.003060 1.27207 1.31192 5.19679 -0.007301 0.001998 -0.003060 9.32632 6.65962 5.47967 0.024111 -0.015876 0.024024 1.26682 2.89138 5.47967 0.024111 0.015876 0.024024 9.44036 7.77043 11.91920 0.009501 -0.005348 0.004034 1.38086 1.78057 11.91920 0.009501 0.005348 0.004034 7.20291 5.19073 6.77028 0.038370 -0.054900 0.035441 15.26241 4.36027 6.77028 0.038370 0.054900 0.035441 7.22883 9.09021 10.47243 0.001163 0.033181 -0.000859 15.28833 0.46079 10.47243 0.001163 -0.033181 -0.000859 6.82685 4.47738 5.40498 0.001318 -0.031532 0.013675 14.88635 5.07362 5.40498 0.001318 0.031532 0.013675 6.67082 0.37673 11.68384 0.014316 -0.032708 -0.003899 14.73032 9.17427 11.68384 0.014316 0.032708 -0.003899 ----------------------------------------------------------------------------------- total drift: 0.031266 0.000000 0.002164 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5088573255 eV energy without entropy= -647.5088573255 energy(sigma->0) = -647.50885733 d Force = 0.1450044E-03[-0.977E-05, 0.300E-03] d Energy = 0.1085888E-03 0.364E-04 d Force = 0.2302832E+01[ 0.230E+01, 0.230E+01] d Ewald = 0.2302835E+01-0.252E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2788951E-02 (-0.1004689E-01) number of electron 479.9999979 magnetization augmentation part 17.5402556 magnetization free energy = -0.640097322728E+03 energy without entropy= -0.640097322728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2130215E-03 (-0.2805301E-03) number of electron 479.9999979 magnetization augmentation part 17.5405442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7988 0.7988 free energy = -0.640097535750E+03 energy without entropy= -0.640097535750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.2513748E-04 (-0.6911499E-05) number of electron 479.9999979 magnetization augmentation part 17.5405442 magnetization free energy = -0.640097510612E+03 energy without entropy= -0.640097510612E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1718 2 -40.1718 3 -39.3714 4 -39.3714 5 -38.6093 6 -38.6093 7 -42.3996 8 -42.3996 9 -43.3284 10 -43.3284 11 -42.2151 12 -42.2151 13 -97.3281 14 -97.3281 15 -97.5868 16 -97.5868 17 -96.1496 18 -96.1496 19 -97.5452 20 -97.5452 21 -96.2539 22 -96.2539 23 -97.4876 24 -97.4876 25 -96.3881 26 -96.3881 27 -97.3547 28 -97.3547 29 -97.4619 30 -97.4619 31 -78.7010 32 -78.7010 33 -78.8788 34 -78.8788 35 -78.7453 36 -78.7453 37 -78.3234 38 -78.3234 39 -79.4007 40 -79.4007 41 -77.9389 42 -77.9389 43 -80.2540 44 -80.2540 45 -79.2069 46 -79.2069 47 -79.3507 48 -79.3507 49 -78.1771 50 -78.1771 51 -79.8686 52 -79.8686 53 -78.5513 54 -78.5513 55 -79.1400 56 -79.1400 57 -78.5535 58 -78.5535 59 -79.5054 60 -79.5054 61 -78.1112 62 -78.1112 63 -79.1991 64 -79.1991 65 -78.2238 66 -78.2238 67 -42.2018 68 -42.2018 69 -42.1258 70 -42.1258 71 -42.2981 72 -42.2981 73 -42.3752 74 -42.3752 75 -42.3369 76 -42.3369 77 -41.3405 78 -41.3405 79 -42.1695 80 -42.1695 81 -41.9894 82 -41.9894 83 -41.0835 84 -41.0835 85 -42.8254 86 -42.8254 87 -41.2047 88 -41.2047 89 -43.1274 90 -43.1274 91 -42.9001 92 -42.9001 93 -43.8743 94 -43.8743 95 -44.1204 96 -44.1204 97 -43.0776 98 -43.0776 99 -42.7764 100 -42.7764 101 -41.5265 102 -41.5265 103 -41.4641 104 -41.4641 105 -42.6641 106 -42.6641 107 -42.6303 108 -42.6303 109 -43.8742 110 -43.8742 111 -41.5917 112 -41.5917 113 -42.9775 114 -42.9775 115 -42.1433 116 -42.1433 117 -42.3898 118 -42.3898 119 -42.0519 120 -42.0519 121 -42.3539 122 -42.3539 123 -41.3520 124 -41.3520 125 -42.8807 126 -42.8807 127 -43.0208 128 -43.0208 129 -41.4637 130 -41.4637 131 -42.5173 132 -42.5173 133 -41.8757 134 -41.8757 135 -42.6584 136 -42.6584 137 -41.5181 138 -41.5181 E-fermi : -3.5114 XC(G=0): -3.6919 alpha+bet : -2.6498 Fermi energy: -3.5114031508 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8924 2.00000 2 -32.8924 2.00000 3 -32.0865 2.00000 4 -32.0865 2.00000 5 -31.3280 2.00000 6 -31.3280 2.00000 7 -24.9560 2.00000 8 -24.9559 2.00000 9 -24.4792 2.00000 10 -24.4790 2.00000 11 -24.1030 2.00000 12 -24.0989 2.00000 13 -24.0795 2.00000 14 -24.0752 2.00000 15 -23.9433 2.00000 16 -23.9427 2.00000 17 -23.9124 2.00000 18 -23.9124 2.00000 19 -23.7691 2.00000 20 -23.7684 2.00000 21 -23.6463 2.00000 22 -23.6462 2.00000 23 -23.5098 2.00000 24 -23.5089 2.00000 25 -23.4032 2.00000 26 -23.4016 2.00000 27 -23.2751 2.00000 28 -23.2751 2.00000 29 -23.2196 2.00000 30 -23.2191 2.00000 31 -23.1314 2.00000 32 -23.1314 2.00000 33 -22.9072 2.00000 34 -22.9065 2.00000 35 -22.8491 2.00000 36 -22.8487 2.00000 37 -22.7112 2.00000 38 -22.7096 2.00000 39 -22.6344 2.00000 40 -22.6333 2.00000 41 -22.4774 2.00000 42 -22.4771 2.00000 43 -17.2550 2.00000 44 -17.2513 2.00000 45 -17.1801 2.00000 46 -17.1605 2.00000 47 -17.1035 2.00000 48 -17.0908 2.00000 49 -17.0778 2.00000 50 -17.0647 2.00000 51 -16.9790 2.00000 52 -16.9640 2.00000 53 -16.9181 2.00000 54 -16.9008 2.00000 55 -16.4108 2.00000 56 -16.4101 2.00000 57 -16.2788 2.00000 58 -16.2783 2.00000 59 -16.2567 2.00000 60 -16.2516 2.00000 61 -16.0091 2.00000 62 -16.0090 2.00000 63 -15.8475 2.00000 64 -15.8465 2.00000 65 -15.7637 2.00000 66 -15.7625 2.00000 67 -15.5714 2.00000 68 -15.5698 2.00000 69 -15.5394 2.00000 70 -15.5392 2.00000 71 -15.5317 2.00000 72 -15.5300 2.00000 73 -14.8123 2.00000 74 -14.8115 2.00000 75 -14.7798 2.00000 76 -14.7790 2.00000 77 -14.7402 2.00000 78 -14.7401 2.00000 79 -12.7067 2.00000 80 -12.7026 2.00000 81 -12.3308 2.00000 82 -12.3307 2.00000 83 -12.0922 2.00000 84 -12.0919 2.00000 85 -12.0343 2.00000 86 -12.0299 2.00000 87 -11.7610 2.00000 88 -11.7249 2.00000 89 -11.6869 2.00000 90 -11.6842 2.00000 91 -11.6463 2.00000 92 -11.6173 2.00000 93 -11.5805 2.00000 94 -11.5782 2.00000 95 -11.4344 2.00000 96 -11.4309 2.00000 97 -11.2557 2.00000 98 -11.2246 2.00000 99 -11.2018 2.00000 100 -11.1904 2.00000 101 -11.1488 2.00000 102 -11.1337 2.00000 103 -11.0275 2.00000 104 -11.0268 2.00000 105 -10.7899 2.00000 106 -10.7507 2.00000 107 -10.7436 2.00000 108 -10.7364 2.00000 109 -10.6828 2.00000 110 -10.5737 2.00000 111 -10.4484 2.00000 112 -10.3826 2.00000 113 -10.3063 2.00000 114 -10.3031 2.00000 115 -10.2445 2.00000 116 -10.2038 2.00000 117 -9.4427 2.00000 118 -9.3835 2.00000 119 -9.2531 2.00000 120 -9.2423 2.00000 121 -9.2145 2.00000 122 -9.2044 2.00000 123 -9.1996 2.00000 124 -9.1792 2.00000 125 -9.1712 2.00000 126 -9.0377 2.00000 127 -8.7266 2.00000 128 -8.6826 2.00000 129 -8.6568 2.00000 130 -8.5968 2.00000 131 -8.5911 2.00000 132 -8.4575 2.00000 133 -8.3805 2.00000 134 -8.3692 2.00000 135 -8.3319 2.00000 136 -8.3292 2.00000 137 -8.2612 2.00000 138 -8.2066 2.00000 139 -8.1334 2.00000 140 -8.1301 2.00000 141 -8.0371 2.00000 142 -7.9444 2.00000 143 -7.8985 2.00000 144 -7.8219 2.00000 145 -7.8011 2.00000 146 -7.7538 2.00000 147 -7.7006 2.00000 148 -7.6997 2.00000 149 -7.5699 2.00000 150 -7.4246 2.00000 151 -7.2022 2.00000 152 -7.1851 2.00000 153 -6.7736 2.00000 154 -6.7566 2.00000 155 -6.5597 2.00000 156 -6.5421 2.00000 157 -6.5031 2.00000 158 -6.4976 2.00000 159 -6.4014 2.00000 160 -6.3589 2.00000 161 -6.2229 2.00000 162 -6.1902 2.00000 163 -6.1619 2.00000 164 -6.1532 2.00000 165 -6.1028 2.00000 166 -6.0809 2.00000 167 -6.0167 2.00000 168 -6.0154 2.00000 169 -5.8202 2.00000 170 -5.8060 2.00000 171 -5.7423 2.00000 172 -5.7113 2.00000 173 -5.6616 2.00000 174 -5.6146 2.00000 175 -5.5632 2.00000 176 -5.5220 2.00000 177 -5.5117 2.00000 178 -5.4879 2.00000 179 -5.4666 2.00000 180 -5.4616 2.00000 181 -5.4077 2.00000 182 -5.4025 2.00000 183 -5.4008 2.00000 184 -5.3849 2.00000 185 -5.3518 2.00000 186 -5.3499 2.00000 187 -5.3401 2.00000 188 -5.3266 2.00000 189 -5.3161 2.00000 190 -5.2825 2.00000 191 -5.2730 2.00000 192 -5.2575 2.00000 193 -5.2460 2.00000 194 -5.2254 2.00000 195 -5.2193 2.00000 196 -5.2119 2.00000 197 -5.2106 2.00000 198 -5.2026 2.00000 199 -5.1848 2.00000 200 -5.1779 2.00000 201 -5.1648 2.00000 202 -5.1547 2.00000 203 -5.1086 2.00000 204 -5.0836 2.00000 205 -5.0778 2.00000 206 -5.0769 2.00000 207 -5.0477 2.00000 208 -5.0280 2.00000 209 -5.0276 2.00000 210 -5.0188 2.00000 211 -5.0175 2.00000 212 -4.9745 2.00000 213 -4.9716 2.00000 214 -4.9554 2.00000 215 -4.9457 2.00000 216 -4.9379 2.00000 217 -4.9250 2.00000 218 -4.9176 2.00000 219 -4.8710 2.00000 220 -4.8585 2.00000 221 -4.7967 2.00000 222 -4.7920 2.00000 223 -4.2904 2.00000 224 -4.2884 2.00000 225 -4.2175 2.00000 226 -4.1901 2.00000 227 -4.1167 2.00000 228 -4.0776 2.00000 229 -4.0461 2.00000 230 -4.0199 2.00000 231 -3.9934 2.00000 232 -3.9768 2.00000 233 -3.9768 2.00000 234 -3.9522 2.00000 235 -3.9039 2.00000 236 -3.8314 2.00000 237 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2.33353 3.88893 -0.034662 -0.016521 0.034229 12.04246 7.21747 3.88893 -0.034662 0.016521 0.034229 1.21870 7.19715 6.57640 0.010156 -0.012753 -0.006509 9.27820 2.35385 6.57640 0.010156 0.012753 -0.006509 1.41685 7.16971 10.77237 0.000659 0.003047 -0.021087 9.47635 2.38129 10.77237 0.000659 -0.003047 -0.021087 4.08732 2.45514 8.61868 -0.001430 -0.011992 -0.038987 12.14682 7.09586 8.61868 -0.001430 0.011992 -0.038987 6.71464 7.23491 5.06858 -0.001869 0.026023 -0.004904 14.77414 2.31609 5.06858 -0.001869 -0.026023 -0.004904 6.77088 7.13028 12.18858 -0.012414 -0.003926 -0.019400 14.83038 2.42072 12.18858 -0.012414 0.003926 -0.019400 11.90958 2.34912 8.47496 0.019022 -0.007334 -0.028634 3.85008 7.20188 8.47496 0.019022 0.007334 -0.028634 2.63180 9.24855 4.70416 -0.023435 0.060316 -0.033139 10.69130 0.30245 4.70416 -0.023435 -0.060316 -0.033139 2.73027 4.94285 12.36022 0.017506 0.014031 0.037503 10.78977 4.60815 12.36022 0.017506 -0.014031 0.037503 2.47187 4.76025 4.86921 0.000581 -0.036641 0.005892 10.53137 4.79075 4.86921 0.000581 0.036641 0.005892 2.69360 0.08650 12.15047 0.005515 0.009731 0.002489 10.75310 9.46450 12.15047 0.005515 -0.009731 0.002489 6.92525 2.57126 4.38640 -0.011895 -0.014949 -0.020697 14.98475 6.97974 4.38640 -0.011895 0.014949 -0.020697 6.69126 2.40079 12.11966 -0.000648 0.021814 0.022045 14.75076 7.15021 12.11966 -0.000648 -0.021814 0.022045 0.24215 9.44417 8.64576 -0.010139 -0.003349 -0.047322 8.30165 0.10683 8.64576 -0.010139 0.003349 -0.047322 0.17829 4.96632 8.54064 0.004207 -0.030504 -0.003067 8.23779 4.58468 8.54064 0.004207 0.030504 -0.003067 2.04846 2.43211 8.44875 -0.021142 0.022114 -0.019950 10.10796 7.11889 8.44875 -0.021142 -0.022114 -0.019950 6.16669 2.32770 8.29963 0.019705 -0.012181 0.001554 14.22619 7.22330 8.29963 0.019705 0.012181 0.001554 4.11548 4.24545 7.57591 -0.048644 -0.016962 -0.003706 12.17498 5.30555 7.57591 -0.048644 0.016962 -0.003706 4.10657 0.61834 9.50052 -0.025445 0.014204 -0.015497 12.16607 8.93266 9.50052 -0.025445 -0.014204 -0.015497 4.23098 1.54850 6.60956 0.015315 0.011410 0.069545 12.29048 8.00250 6.60956 0.015315 -0.011410 0.069545 4.39204 3.39674 10.35749 -0.001833 0.020667 0.030456 12.45154 6.15426 10.35749 -0.001833 -0.020667 0.030456 7.27762 6.26439 3.17738 0.019433 0.005109 0.015105 15.33712 3.28661 3.17738 0.019433 -0.005109 0.015105 7.24353 8.07470 14.05760 0.023441 0.039141 0.077770 15.30303 1.47630 14.05760 0.023441 -0.039141 0.077770 4.74987 6.97331 4.51340 -0.005713 -0.006007 -0.004907 12.80937 2.57769 4.51340 -0.005713 0.006007 -0.004907 4.77235 7.30845 12.65817 -0.011447 0.013321 0.026157 12.83185 2.24255 12.65817 -0.011447 -0.013321 0.026157 6.66887 9.03753 3.96735 -0.045525 -0.008213 0.007910 14.72837 0.51347 3.96735 -0.045525 0.008213 0.007910 6.77272 5.29043 13.13246 0.008423 0.007167 -0.004150 14.83222 4.26057 13.13246 0.008423 -0.007167 -0.004150 6.29993 8.17029 6.81638 -0.024491 0.030446 0.020632 14.35943 1.38071 6.81638 -0.024491 -0.030446 0.020632 6.37891 6.36399 10.32762 0.014175 0.017514 0.024772 14.43841 3.18701 10.32762 0.014175 -0.017514 0.024772 8.76589 7.42832 5.22880 0.030887 0.021050 0.032924 0.70639 2.12268 5.22880 0.030887 -0.021050 0.032924 8.82324 6.99525 11.96219 -0.005077 -0.021967 -0.064302 0.76374 2.55575 11.96219 -0.005077 0.021967 -0.064302 6.86548 5.35780 5.85392 -0.041202 0.007916 0.058195 14.92498 4.19320 5.85392 -0.041202 -0.007916 0.058195 6.80553 8.99933 11.35451 -0.030203 0.012251 -0.060446 14.86503 0.55167 11.35451 -0.030203 -0.012251 -0.060446 9.53649 6.32300 8.55291 -0.003150 -0.001784 0.005970 1.47699 3.22800 8.55291 -0.003150 0.001784 0.005970 9.56059 7.90795 8.67666 0.011768 -0.012703 -0.017066 1.50109 1.64305 8.67666 0.011768 0.012703 -0.017066 6.71995 3.13495 8.45228 -0.024751 -0.012263 -0.003375 14.77945 6.41605 8.45228 -0.024751 0.012263 -0.003375 6.69361 1.57287 8.65471 0.005758 -0.007873 0.006191 14.75311 7.97813 8.65471 0.005758 0.007873 0.006191 11.64298 5.20734 6.75302 0.007342 -0.005563 -0.026954 3.58348 4.34366 6.75302 0.007342 0.005563 -0.026954 11.75662 9.03280 10.41102 0.017151 0.001305 -0.003732 3.69712 0.51820 10.41102 0.017151 -0.001305 -0.003732 4.08057 5.12947 8.01663 -0.006908 -0.003390 -0.018621 12.14007 4.42153 8.01663 -0.006908 0.003390 -0.018621 4.04413 9.27732 9.09096 -0.011609 -0.016498 0.032098 12.10363 0.27368 9.09096 -0.011609 0.016498 0.032098 11.84067 5.64711 10.96517 -0.004199 -0.004719 -0.007193 3.78117 3.90389 10.96517 -0.004199 0.004719 -0.007193 11.84923 8.82917 6.29659 -0.016939 -0.006884 -0.024377 3.78973 0.72183 6.29659 -0.016939 0.006884 -0.024377 5.12017 3.05297 10.94459 0.010796 -0.000082 -0.012622 13.17967 6.49803 10.94459 0.010796 0.000082 -0.012622 5.19802 1.40960 6.56695 0.024374 -0.015272 -0.020749 13.25752 8.14140 6.56695 0.024374 0.015272 -0.020749 0.10536 1.16676 13.96392 0.026186 0.002201 -0.010247 8.16486 8.38424 13.96392 0.026186 -0.002201 -0.010247 0.04558 3.75927 3.39877 0.045774 0.040247 0.019314 8.10508 5.79173 3.39877 0.045774 -0.040247 0.019314 6.65398 5.57281 2.89384 0.001833 -0.005318 0.016858 14.71348 3.97819 2.89384 0.001833 0.005318 0.016858 6.71452 8.86328 14.26980 -0.022550 0.015407 -0.019542 14.77402 0.68772 14.26980 -0.022550 -0.015407 -0.019542 12.20635 3.33065 4.72535 0.009229 0.043146 0.000153 4.14685 6.22035 4.72535 0.009229 -0.043146 0.000153 12.24820 1.45475 12.51166 -0.001531 0.003705 0.006111 4.18870 8.09625 12.51166 -0.001531 -0.003705 0.006111 4.17714 6.51336 12.64933 -0.023974 0.011224 -0.012171 12.23664 3.03764 12.64933 -0.023974 -0.011224 -0.012171 4.15455 7.76499 4.47037 0.001275 -0.000323 0.004375 12.21405 1.78601 4.47037 0.001275 0.000323 0.004375 6.39529 5.22315 14.02320 -0.001412 0.006170 -0.010719 14.45479 4.32785 14.02320 -0.001412 -0.006170 -0.010719 7.05481 8.95029 3.07978 0.029736 0.033899 0.041875 15.11431 0.60071 3.07978 0.029736 -0.033899 0.041875 6.75076 4.36783 12.75238 0.001781 0.001461 0.000238 14.81026 5.18317 12.75238 0.001781 -0.001461 0.000238 6.78667 0.44107 4.22975 0.072625 -0.016778 -0.033337 14.84617 9.10993 4.22975 0.072625 0.016778 -0.033337 5.53992 6.52473 9.84262 0.021310 -0.025067 0.011971 13.59942 3.02627 9.84262 0.021310 0.025067 0.011971 5.54149 7.84081 7.36993 -0.015977 0.037323 0.011869 13.60099 1.71019 7.36993 -0.015977 -0.037323 0.011869 6.94269 5.75956 9.79181 -0.041163 -0.002840 -0.008352 15.00219 3.79144 9.79181 -0.041163 0.002840 -0.008352 6.97432 8.56712 7.43384 -0.050353 -0.001727 -0.042007 15.03382 0.98388 7.43384 -0.050353 0.001727 -0.042007 9.38211 6.20091 12.16933 0.021976 0.010001 -0.010219 1.32261 3.35009 12.16933 0.021976 -0.010001 -0.010219 9.33131 8.23929 5.19700 0.005958 0.014136 -0.004080 1.27181 1.31171 5.19700 0.005958 -0.014136 -0.004080 9.32649 6.65974 5.48016 0.013502 0.000427 0.017656 1.26699 2.89126 5.48016 0.013502 -0.000427 0.017656 9.44036 7.77030 11.91916 0.004374 -0.009221 0.003649 1.38086 1.78070 11.91916 0.004374 0.009221 0.003649 7.20319 5.19037 6.77070 0.036666 -0.051615 0.031741 15.26269 4.36063 6.77070 0.036666 0.051615 0.031741 7.22878 9.09036 10.47239 0.009112 0.035586 -0.017817 15.28828 0.46064 10.47239 0.009112 -0.035586 -0.017817 6.82690 4.47708 5.40512 0.001251 -0.006453 0.024158 14.88640 5.07392 5.40512 0.001251 0.006453 0.024158 6.67082 0.37651 11.68366 0.012929 -0.022297 -0.001521 14.73032 9.17449 11.68366 0.012929 0.022297 -0.001521 ----------------------------------------------------------------------------------- total drift: 0.062539 -0.000000 0.018730 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5118750512 eV energy without entropy= -647.5118750512 energy(sigma->0) = -647.51187505 d Force = 0.3038845E-02[ 0.230E-02, 0.378E-02] d Energy = 0.3017726E-02 0.211E-04 d Force =-0.3700927E+00[-0.372E+00,-0.368E+00] d Ewald =-0.3700943E+00 0.158E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003018 1 .order -0.003039 -0.003777 -0.002301 (g-gl).g = 0.302E-02 g.g = 0.211E-01 gl.gl = 0.474E-01 g(Force) = 0.211E-01 g(Stress)= 0.000E+00 ortho = 0.198E-03 gamma = 0.06378 trial = 0.17898 opt step = 0.45801 (harmonic = 0.45801) maximal distance =0.00319916 next E = -647.513690 (d E = -0.00483) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1221005E-02 (-0.2379906E-01) number of electron 479.9999978 magnetization augmentation part 17.5408162 magnetization free energy = -0.640098756755E+03 energy without entropy= -0.640098756755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4384971E-03 (-0.6130262E-03) number of electron 479.9999978 magnetization augmentation part 17.5411418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8457 0.8457 free energy = -0.640099195252E+03 energy without entropy= -0.640099195252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6253707E-04 (-0.1729646E-04) number of electron 479.9999978 magnetization augmentation part 17.5411418 magnetization free energy = -0.640099132715E+03 energy without entropy= -0.640099132715E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1724 2 -40.1724 3 -39.3727 4 -39.3727 5 -38.6092 6 -38.6092 7 -42.4011 8 -42.4011 9 -43.3298 10 -43.3298 11 -42.2172 12 -42.2172 13 -97.3308 14 -97.3308 15 -97.5887 16 -97.5887 17 -96.1478 18 -96.1478 19 -97.5493 20 -97.5493 21 -96.2520 22 -96.2520 23 -97.4901 24 -97.4901 25 -96.3869 26 -96.3869 27 -97.3510 28 -97.3510 29 -97.4601 30 -97.4601 31 -78.7018 32 -78.7018 33 -78.8806 34 -78.8806 35 -78.7472 36 -78.7472 37 -78.3242 38 -78.3242 39 -79.4002 40 -79.4002 41 -77.9393 42 -77.9393 43 -80.2519 44 -80.2519 45 -79.2059 46 -79.2059 47 -79.3518 48 -79.3518 49 -78.1780 50 -78.1780 51 -79.8709 52 -79.8709 53 -78.5510 54 -78.5510 55 -79.1439 56 -79.1439 57 -78.5562 58 -78.5562 59 -79.5053 60 -79.5053 61 -78.1113 62 -78.1113 63 -79.1971 64 -79.1971 65 -78.2259 66 -78.2259 67 -42.2148 68 -42.2148 69 -42.1301 70 -42.1301 71 -42.3125 72 -42.3125 73 -42.3751 74 -42.3751 75 -42.3468 76 -42.3468 77 -41.3460 78 -41.3460 79 -42.1670 80 -42.1670 81 -41.9821 82 -41.9821 83 -41.0961 84 -41.0961 85 -42.8028 86 -42.8028 87 -41.2061 88 -41.2061 89 -43.1164 90 -43.1164 91 -42.8908 92 -42.8908 93 -43.8303 94 -43.8303 95 -44.1284 96 -44.1284 97 -43.1027 98 -43.1027 99 -42.7631 100 -42.7631 101 -41.5400 102 -41.5400 103 -41.4609 104 -41.4609 105 -42.6708 106 -42.6708 107 -42.6336 108 -42.6336 109 -43.8877 110 -43.8877 111 -41.5902 112 -41.5902 113 -42.9762 114 -42.9762 115 -42.1451 116 -42.1451 117 -42.3920 118 -42.3920 119 -42.0552 120 -42.0552 121 -42.3839 122 -42.3839 123 -41.3515 124 -41.3515 125 -42.8915 126 -42.8915 127 -43.0126 128 -43.0126 129 -41.4595 130 -41.4595 131 -42.5129 132 -42.5129 133 -41.8853 134 -41.8853 135 -42.6448 136 -42.6448 137 -41.5248 138 -41.5248 E-fermi : -3.5123 XC(G=0): -3.6896 alpha+bet : -2.6498 Fermi energy: -3.5123199534 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8930 2.00000 2 -32.8930 2.00000 3 -32.0877 2.00000 4 -32.0877 2.00000 5 -31.3279 2.00000 6 -31.3279 2.00000 7 -24.9428 2.00000 8 -24.9428 2.00000 9 -24.4856 2.00000 10 -24.4855 2.00000 11 -24.0987 2.00000 12 -24.0947 2.00000 13 -24.0730 2.00000 14 -24.0688 2.00000 15 -23.9407 2.00000 16 -23.9402 2.00000 17 -23.9164 2.00000 18 -23.9164 2.00000 19 -23.7634 2.00000 20 -23.7627 2.00000 21 -23.6575 2.00000 22 -23.6574 2.00000 23 -23.5140 2.00000 24 -23.5131 2.00000 25 -23.4075 2.00000 26 -23.4059 2.00000 27 -23.2806 2.00000 28 -23.2805 2.00000 29 -23.2221 2.00000 30 -23.2217 2.00000 31 -23.1339 2.00000 32 -23.1338 2.00000 33 -22.9078 2.00000 34 -22.9070 2.00000 35 -22.8548 2.00000 36 -22.8542 2.00000 37 -22.7154 2.00000 38 -22.7138 2.00000 39 -22.6338 2.00000 40 -22.6328 2.00000 41 -22.4817 2.00000 42 -22.4814 2.00000 43 -17.2569 2.00000 44 -17.2533 2.00000 45 -17.1831 2.00000 46 -17.1633 2.00000 47 -17.1047 2.00000 48 -17.0898 2.00000 49 -17.0775 2.00000 50 -17.0666 2.00000 51 -16.9772 2.00000 52 -16.9611 2.00000 53 -16.9207 2.00000 54 -16.9022 2.00000 55 -16.4115 2.00000 56 -16.4107 2.00000 57 -16.2795 2.00000 58 -16.2790 2.00000 59 -16.2575 2.00000 60 -16.2525 2.00000 61 -16.0080 2.00000 62 -16.0079 2.00000 63 -15.8457 2.00000 64 -15.8447 2.00000 65 -15.7620 2.00000 66 -15.7608 2.00000 67 -15.5728 2.00000 68 -15.5711 2.00000 69 -15.5406 2.00000 70 -15.5405 2.00000 71 -15.5329 2.00000 72 -15.5313 2.00000 73 -14.8122 2.00000 74 -14.8113 2.00000 75 -14.7798 2.00000 76 -14.7790 2.00000 77 -14.7400 2.00000 78 -14.7399 2.00000 79 -12.6892 2.00000 80 -12.6848 2.00000 81 -12.3297 2.00000 82 -12.3296 2.00000 83 -12.0933 2.00000 84 -12.0927 2.00000 85 -12.0189 2.00000 86 -12.0143 2.00000 87 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-.345E+01 -.594E+00 0.721E+01 0.422E-03 -.383E-03 0.270E-03 -.315E+02 0.919E+01 0.618E+01 0.350E+02 -.985E+01 -.135E+02 -.345E+01 0.594E+00 0.721E+01 0.422E-03 0.383E-03 0.270E-03 0.369E+01 0.667E+02 0.115E+03 -.405E+01 -.736E+02 -.119E+03 0.362E+00 0.685E+01 0.358E+01 0.736E-03 0.639E-03 -.816E-03 0.369E+01 -.667E+02 0.115E+03 -.405E+01 0.736E+02 -.119E+03 0.362E+00 -.685E+01 0.358E+01 0.736E-03 -.639E-03 -.816E-03 0.123E+02 -.689E+02 -.120E+03 -.134E+02 0.760E+02 0.122E+03 0.112E+01 -.704E+01 -.261E+01 0.251E-03 -.522E-03 0.831E-03 0.123E+02 0.689E+02 -.120E+03 -.134E+02 -.760E+02 0.122E+03 0.112E+01 0.704E+01 -.261E+01 0.251E-03 0.522E-03 0.831E-03 ----------------------------------------------------------------------------------------------- -.217E+02 -.938E-11 -.769E+02 -.208E-12 0.568E-13 -.371E-11 0.215E+02 0.000E+00 0.773E+02 0.282E+00 -.229E-10 -.338E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.98281 2.33339 3.88918 -0.033735 -0.015650 0.034072 12.04231 7.21761 3.88918 -0.033735 0.015650 0.034072 1.21885 7.19692 6.57607 0.009444 -0.012374 -0.006157 9.27835 2.35408 6.57607 0.009444 0.012374 -0.006157 1.41696 7.16969 10.77220 -0.000142 0.003099 -0.020542 9.47646 2.38131 10.77220 -0.000142 -0.003099 -0.020542 4.08727 2.45508 8.61816 -0.003582 -0.007835 -0.030863 12.14677 7.09592 8.61816 -0.003582 0.007835 -0.030863 6.71447 7.23527 5.06871 0.000878 0.024997 -0.001494 14.77397 2.31573 5.06871 0.000878 -0.024997 -0.001494 6.77070 7.13029 12.18843 -0.011703 0.001183 -0.013638 14.83020 2.42071 12.18843 -0.011703 -0.001183 -0.013638 11.90972 2.34891 8.47459 0.019229 -0.006910 -0.028852 3.85022 7.20209 8.47459 0.019229 0.006910 -0.028852 2.63164 9.24911 4.70343 -0.021076 0.058608 -0.030036 10.69114 0.30189 4.70343 -0.021076 -0.058608 -0.030036 2.73075 4.94297 12.36066 0.015403 0.016063 0.038377 10.79025 4.60803 12.36066 0.015403 -0.016063 0.038377 2.47142 4.75948 4.86924 0.000597 -0.034534 0.004431 10.53092 4.79152 4.86924 0.000597 0.034534 0.004431 2.69366 0.08666 12.15046 0.002391 0.011343 0.002697 10.75316 9.46434 12.15046 0.002391 -0.011343 0.002697 6.92531 2.57115 4.38586 -0.011613 -0.013832 -0.019688 14.98481 6.97985 4.38586 -0.011613 0.013832 -0.019688 6.69113 2.40117 12.11986 0.000162 0.021125 0.021198 14.75063 7.14983 12.11986 0.000162 -0.021125 0.021198 0.24197 9.44423 8.64514 -0.006838 -0.006882 -0.045068 8.30147 0.10677 8.64514 -0.006838 0.006882 -0.045068 0.17846 4.96603 8.54070 0.003182 -0.029011 -0.003892 8.23796 4.58497 8.54070 0.003182 0.029011 -0.003892 2.04783 2.43264 8.44845 0.017496 -0.002805 -0.029047 10.10733 7.11836 8.44845 0.017496 0.002805 -0.029047 6.16708 2.32782 8.29973 -0.006451 -0.047348 -0.003251 14.22658 7.22318 8.29973 -0.006451 0.047348 -0.003251 4.11474 4.24525 7.57551 -0.030573 -0.000395 0.024079 12.17424 5.30575 7.57551 -0.030573 0.000395 0.024079 4.10617 0.61877 9.50053 -0.019667 -0.014030 -0.042686 12.16567 8.93223 9.50053 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0.066577 -0.026846 -0.028383 14.84697 9.10999 4.22917 0.066577 0.026846 -0.028383 5.54019 6.52459 9.84269 0.018917 -0.021461 0.016044 13.59969 3.02641 9.84269 0.018917 0.021461 0.016044 5.54087 7.84145 7.36976 -0.012103 0.039327 0.015374 13.60037 1.70955 7.36976 -0.012103 -0.039327 0.015374 6.94193 5.75959 9.79182 -0.031227 -0.007666 -0.008579 15.00143 3.79141 9.79182 -0.031227 0.007666 -0.008579 6.97321 8.56698 7.43263 0.007007 0.032116 0.017199 15.03271 0.98402 7.43263 0.007007 -0.032116 0.017199 9.38235 6.20092 12.16919 0.018803 0.008352 -0.010694 1.32285 3.35008 12.16919 0.018803 -0.008352 -0.010694 9.33090 8.23962 5.19731 0.027278 0.041018 -0.004590 1.27140 1.31138 5.19731 0.027278 -0.041018 -0.004590 9.32675 6.65994 5.48091 -0.002867 0.026222 0.009061 1.26725 2.89106 5.48091 -0.002867 -0.026222 0.009061 9.44037 7.77011 11.91911 -0.003859 -0.016012 0.002726 1.38087 1.78089 11.91911 -0.003859 0.016012 0.002726 7.20362 5.18981 6.77135 0.034213 -0.046386 0.026274 15.26312 4.36119 6.77135 0.034213 0.046386 0.026274 7.22870 9.09060 10.47234 0.021818 0.039313 -0.044662 15.28820 0.46040 10.47234 0.021818 -0.039313 -0.044662 6.82698 4.47663 5.40535 0.001559 0.034200 0.041422 14.88648 5.07437 5.40535 0.001559 -0.034200 0.041422 6.67084 0.37617 11.68339 0.010765 -0.005854 0.002335 14.73034 9.17483 11.68339 0.010765 0.005854 0.002335 ----------------------------------------------------------------------------------- total drift: 0.089257 -0.000000 0.043126 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5135119417 eV energy without entropy= -647.5135119417 energy(sigma->0) = -647.51351194 d Force = 0.1706207E-02[-0.175E-03, 0.359E-02] d Energy = 0.1636891E-02 0.693E-04 d Force =-0.5857831E+00[-0.591E+00,-0.580E+00] d Ewald =-0.5857864E+00 0.331E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2378212E-02 (-0.1008274E-01) number of electron 479.9999977 magnetization augmentation part 17.5409128 magnetization free energy = -0.640101573465E+03 energy without entropy= -0.640101573465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1834699E-03 (-0.2196819E-03) number of electron 479.9999977 magnetization augmentation part 17.5410242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8143 0.8143 free energy = -0.640101756935E+03 energy without entropy= -0.640101756935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1539653E-04 (-0.3218145E-05) number of electron 479.9999977 magnetization augmentation part 17.5410242 magnetization free energy = -0.640101741538E+03 energy without entropy= -0.640101741538E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1732 2 -40.1732 3 -39.3744 4 -39.3744 5 -38.6094 6 -38.6094 7 -42.4022 8 -42.4022 9 -43.3319 10 -43.3319 11 -42.2186 12 -42.2186 13 -97.3318 14 -97.3318 15 -97.5913 16 -97.5913 17 -96.1468 18 -96.1468 19 -97.5518 20 -97.5518 21 -96.2515 22 -96.2515 23 -97.4914 24 -97.4914 25 -96.3858 26 -96.3858 27 -97.3499 28 -97.3499 29 -97.4604 30 -97.4604 31 -78.7011 32 -78.7011 33 -78.8815 34 -78.8815 35 -78.7490 36 -78.7490 37 -78.3245 38 -78.3245 39 -79.4015 40 -79.4015 41 -77.9387 42 -77.9387 43 -80.2519 44 -80.2519 45 -79.2044 46 -79.2044 47 -79.3541 48 -79.3541 49 -78.1778 50 -78.1778 51 -79.8739 52 -79.8739 53 -78.5500 54 -78.5500 55 -79.1454 56 -79.1454 57 -78.5580 58 -78.5580 59 -79.5050 60 -79.5050 61 -78.1109 62 -78.1109 63 -79.1965 64 -79.1965 65 -78.2269 66 -78.2269 67 -42.2134 68 -42.2134 69 -42.1308 70 -42.1308 71 -42.3139 72 -42.3139 73 -42.3771 74 -42.3771 75 -42.3472 76 -42.3472 77 -41.3454 78 -41.3454 79 -42.1702 80 -42.1702 81 -41.9845 82 -41.9845 83 -41.0957 84 -41.0957 85 -42.8042 86 -42.8042 87 -41.2060 88 -41.2060 89 -43.1169 90 -43.1169 91 -42.8955 92 -42.8955 93 -43.8393 94 -43.8393 95 -44.1187 96 -44.1187 97 -43.0916 98 -43.0916 99 -42.7676 100 -42.7676 101 -41.5379 102 -41.5379 103 -41.4614 104 -41.4614 105 -42.6712 106 -42.6712 107 -42.6319 108 -42.6319 109 -43.8858 110 -43.8858 111 -41.5891 112 -41.5891 113 -42.9810 114 -42.9810 115 -42.1483 116 -42.1483 117 -42.3962 118 -42.3962 119 -42.0565 120 -42.0565 121 -42.3861 122 -42.3861 123 -41.3506 124 -41.3506 125 -42.8902 126 -42.8902 127 -43.0157 128 -43.0157 129 -41.4587 130 -41.4587 131 -42.5098 132 -42.5098 133 -41.8854 134 -41.8854 135 -42.6451 136 -42.6451 137 -41.5270 138 -41.5270 E-fermi : -3.5118 XC(G=0): -3.6863 alpha+bet : -2.6498 Fermi energy: -3.5117869777 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8939 2.00000 2 -32.8939 2.00000 3 -32.0894 2.00000 4 -32.0894 2.00000 5 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0.658E-03 -.262E-03 -.121E-02 0.123E+02 -.689E+02 -.120E+03 -.134E+02 0.760E+02 0.122E+03 0.112E+01 -.704E+01 -.261E+01 0.719E-03 -.610E-03 0.583E-03 0.123E+02 0.689E+02 -.120E+03 -.134E+02 -.760E+02 0.122E+03 0.112E+01 0.704E+01 -.261E+01 0.719E-03 0.610E-03 0.583E-03 ----------------------------------------------------------------------------------------------- -.218E+02 0.154E-10 -.768E+02 -.142E-12 0.185E-12 0.280E-11 0.219E+02 0.000E+00 0.772E+02 0.503E-01 -.944E-11 -.294E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.98252 2.33322 3.88953 -0.033089 -0.015438 0.033631 12.04202 7.21778 3.88953 -0.033089 0.015438 0.033631 1.21899 7.19673 6.57587 0.009557 -0.013168 -0.007204 9.27849 2.35427 6.57587 0.009557 0.013168 -0.007204 1.41701 7.16970 10.77198 -0.000327 0.003017 -0.020869 9.47651 2.38130 10.77198 -0.000327 -0.003017 -0.020869 4.08723 2.45500 8.61770 -0.004422 -0.006333 -0.026129 12.14673 7.09600 8.61770 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9.44421 8.64453 -0.005879 -0.007488 -0.044694 8.30135 0.10679 8.64453 -0.005879 0.007488 -0.044694 0.17856 4.96569 8.54070 0.002160 -0.027866 -0.004463 8.23806 4.58531 8.54070 0.002160 0.027866 -0.004463 2.04763 2.43288 8.44811 0.026946 -0.008632 -0.028472 10.10713 7.11812 8.44811 0.026946 0.008632 -0.028472 6.16722 2.32756 8.29976 -0.013185 -0.046521 -0.005940 14.22672 7.22344 8.29976 -0.013185 0.046521 -0.005940 4.11418 4.24515 7.57548 -0.024917 -0.006833 0.020059 12.17368 5.30585 7.57548 -0.024917 0.006833 0.020059 4.10585 0.61888 9.50024 -0.015849 -0.012654 -0.038345 12.16535 8.93212 9.50024 -0.015849 0.012654 -0.038345 4.23125 1.54906 6.61131 0.020490 -0.080259 0.026672 12.29075 8.00194 6.61131 0.020490 0.080259 0.026672 4.39196 3.39744 10.35850 0.016470 -0.012704 -0.026813 12.45146 6.15356 10.35850 0.016470 0.012704 -0.026813 7.27732 6.26432 3.17808 0.158024 -0.062544 0.055088 15.33682 3.28668 3.17808 0.158024 0.062544 0.055088 7.24373 8.07657 14.05917 0.087532 -0.036681 0.046243 15.30323 1.47443 14.05917 0.087532 0.036681 0.046243 4.74994 6.97328 4.51340 -0.029156 -0.059440 0.008476 12.80944 2.57772 4.51340 -0.029156 0.059440 0.008476 4.77192 7.30927 12.65879 0.014808 -0.034809 0.030839 12.83142 2.24173 12.65879 0.014808 0.034809 0.030839 6.66839 9.03717 3.96712 -0.051623 0.017315 0.038789 14.72789 0.51383 3.96712 -0.051623 -0.017315 0.038789 6.77317 5.29070 13.13252 0.010957 0.004612 -0.016882 14.83267 4.26030 13.13252 0.010957 -0.004612 -0.016882 6.29929 8.17174 6.81721 -0.092126 -0.009644 -0.062718 14.35879 1.37926 6.81721 -0.092126 0.009644 -0.062718 6.37915 6.36440 10.32841 0.007219 0.011930 0.014913 14.43865 3.18660 10.32841 0.007219 -0.011930 0.014913 8.76622 7.42967 5.23035 0.016229 -0.028442 0.035821 0.70672 2.12133 5.23035 0.016229 0.028442 0.035821 8.82298 6.99445 11.96018 0.013879 -0.005532 -0.060829 0.76348 2.55655 11.96018 0.013879 0.005532 -0.060829 6.86445 5.35826 5.85560 -0.035880 -0.045572 0.048428 14.92395 4.19274 5.85560 -0.035880 0.045572 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-0.005827 6.97272 8.56712 7.43215 0.016543 0.038344 0.027101 15.03222 0.98388 7.43215 0.016543 -0.038344 0.027101 9.38259 6.20098 12.16904 0.015478 0.007843 -0.011717 1.32309 3.35002 12.16904 0.015478 -0.007843 -0.011717 9.33089 8.24006 5.19743 0.029410 0.040484 -0.003899 1.27139 1.31094 5.19743 0.029410 -0.040484 -0.003899 9.32686 6.66021 5.48133 -0.000310 0.025211 0.010067 1.26736 2.89079 5.48133 -0.000310 -0.025211 0.010067 9.44034 7.76991 11.91910 -0.006707 -0.016746 0.001272 1.38084 1.78109 11.91910 -0.006707 0.016746 0.001272 7.20406 5.18923 6.77184 0.031861 -0.042965 0.021754 15.26356 4.36177 6.77184 0.031861 0.042965 0.021754 7.22881 9.09098 10.47201 0.023068 0.038841 -0.048018 15.28831 0.46002 10.47201 0.023068 -0.038841 -0.048018 6.82703 4.47664 5.40574 0.000687 0.040853 0.042958 14.88653 5.07436 5.40574 0.000687 -0.040853 0.042958 6.67092 0.37597 11.68327 0.009413 -0.000355 0.003429 14.73042 9.17503 11.68327 0.009413 0.000355 0.003429 ----------------------------------------------------------------------------------- total drift: 0.118214 0.000000 0.074891 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5160387317 eV energy without entropy= -647.5160387317 energy(sigma->0) = -647.51603873 d Force = 0.2549821E-02[ 0.242E-02, 0.268E-02] d Energy = 0.2526790E-02 0.230E-04 d Force =-0.1656512E+01[-0.166E+01,-0.166E+01] d Ewald =-0.1656512E+01 0.168E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002527 1 .order -0.002550 -0.002676 -0.002424 (g-gl).g = 0.205E-01 g.g = 0.198E-01 gl.gl = 0.211E-01 g(Force) = 0.198E-01 g(Stress)= 0.000E+00 ortho =-0.626E-03 gamma = 0.97216 trial = 0.13912 opt step = 0.55650 (harmonic = 1.47841) maximal distance =0.00354160 next E = -647.527729 (d E = -0.01422) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.4545104E-02 (-0.9108352E-01) number of electron 479.9999975 magnetization augmentation part 17.5401858 magnetization free energy = -0.640106302039E+03 energy without entropy= -0.640106302039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1776041E-02 (-0.2043073E-02) number of electron 479.9999975 magnetization augmentation part 17.5404551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7870 0.7870 free energy = -0.640108078080E+03 energy without entropy= -0.640108078080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1332855E-03 (-0.2855693E-04) number of electron 479.9999975 magnetization augmentation part 17.5406294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 1.0495 1.9571 free energy = -0.640107944794E+03 energy without entropy= -0.640107944794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5098744E-04 (-0.4364573E-04) number of electron 479.9999975 magnetization augmentation part 17.5406294 magnetization free energy = -0.640107893807E+03 energy without entropy= -0.640107893807E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1739 2 -40.1739 3 -39.3791 4 -39.3791 5 -38.6120 6 -38.6120 7 -42.4037 8 -42.4037 9 -43.3382 10 -43.3382 11 -42.2223 12 -42.2223 13 -97.3330 14 -97.3330 15 -97.5976 16 -97.5976 17 -96.1443 18 -96.1443 19 -97.5559 20 -97.5559 21 -96.2516 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----------------------------------------------------------------------------------------------- -.228E+02 0.859E-10 -.764E+02 0.320E-13 -.213E-12 0.284E-13 0.229E+02 0.000E+00 0.767E+02 0.331E-01 -.828E-11 -.236E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.98162 2.33270 3.89057 -0.028636 -0.012683 0.032172 12.04112 7.21830 3.89057 -0.028636 0.012683 0.032172 1.21941 7.19615 6.57528 0.007974 -0.011361 -0.006726 9.27891 2.35485 6.57528 0.007974 0.011361 -0.006726 1.41715 7.16972 10.77133 0.000236 0.003618 -0.018032 9.47665 2.38128 10.77133 0.000236 -0.003618 -0.018032 4.08708 2.45475 8.61632 -0.007546 -0.001698 -0.009713 12.14658 7.09625 8.61632 -0.007546 0.001698 -0.009713 6.71416 7.23664 5.06893 0.012148 0.006034 0.011537 14.77366 2.31436 5.06893 0.012148 -0.006034 0.011537 6.77005 7.13034 12.18777 -0.003222 0.007681 0.004159 14.82955 2.42066 12.18777 -0.003222 -0.007681 0.004159 11.91051 2.34832 8.47309 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0.029269 6.66713 9.03702 3.96756 -0.018460 0.013989 0.001877 14.72663 0.51398 3.96756 -0.018460 -0.013989 0.001877 6.77377 5.29105 13.13235 0.006109 -0.003605 -0.010606 14.83327 4.25995 13.13235 0.006109 0.003605 -0.010606 6.29749 8.17304 6.81740 -0.090318 -0.022825 -0.121788 14.35699 1.37796 6.81740 -0.090318 0.022825 -0.121788 6.37944 6.36505 10.32945 0.005875 -0.012896 -0.017801 14.43894 3.18595 10.32945 0.005875 0.012896 -0.017801 8.76685 7.43057 5.23236 -0.009610 -0.013930 0.029754 0.70735 2.12043 5.23236 -0.009610 0.013930 0.029754 8.82278 6.99353 11.95738 0.036357 0.000195 -0.046237 0.76328 2.55747 11.95738 0.036357 -0.000195 -0.046237 6.86288 5.35823 5.85790 -0.029131 -0.068730 0.032582 14.92238 4.19277 5.85790 -0.029131 0.068730 0.032582 6.80361 9.00000 11.35095 -0.043745 -0.037564 -0.009533 14.86311 0.55100 11.35095 -0.043745 0.037564 -0.009533 9.53642 6.32246 8.55266 -0.041190 -0.046044 0.013670 1.47692 3.22854 8.55266 -0.041190 0.046044 0.013670 9.56113 7.90675 8.67509 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6.39505 5.22373 14.02233 -0.006495 0.006370 0.000896 14.45455 4.32727 14.02233 -0.006495 -0.006370 0.000896 7.05953 8.95281 3.08295 0.033167 -0.004368 0.009789 15.11903 0.59819 3.08295 0.033167 0.004368 0.009789 6.75093 4.36844 12.75205 0.002641 0.001966 -0.000505 14.81043 5.18256 12.75205 0.002641 -0.001966 -0.000505 6.79081 0.44016 4.22728 0.051509 0.003228 0.009868 14.85031 9.11084 4.22728 0.051509 -0.003228 0.009868 5.54123 6.52373 9.84325 -0.007744 -0.006473 0.018475 13.60073 3.02727 9.84325 -0.007744 0.006473 0.018475 5.53936 7.84376 7.36985 -0.040309 0.024967 0.037542 13.59886 1.70724 7.36985 -0.040309 -0.024967 0.037542 6.93964 5.75945 9.79160 -0.010949 -0.010087 0.003712 14.99914 3.79155 9.79160 -0.010949 0.010087 0.003712 6.97125 8.56756 7.43074 0.043582 0.055064 0.056459 15.03075 0.98344 7.43074 0.043582 -0.055064 0.056459 9.38332 6.20116 12.16862 0.005880 0.006602 -0.012794 1.32382 3.34984 12.16862 0.005880 -0.006602 -0.012794 9.33084 8.24136 5.19780 0.034336 0.036000 -0.000973 1.27134 1.30964 5.19780 0.034336 -0.036000 -0.000973 9.32718 6.66103 5.48260 0.008394 0.020824 0.013760 1.26768 2.88997 5.48260 0.008394 -0.020824 0.013760 9.44027 7.76932 11.91908 -0.014860 -0.018891 -0.001184 1.38077 1.78168 11.91908 -0.014860 0.018891 -0.001184 7.20538 5.18749 6.77330 0.025349 -0.031708 0.009790 15.26488 4.36351 6.77330 0.025349 0.031708 0.009790 7.22913 9.09212 10.47104 0.026507 0.037103 -0.054906 15.28863 0.45888 10.47104 0.026507 -0.037103 -0.054906 6.82718 4.47666 5.40691 -0.001343 0.059906 0.048017 14.88668 5.07434 5.40691 -0.001343 -0.059906 0.048017 6.67115 0.37535 11.68292 0.006021 0.015294 0.008152 14.73065 9.17565 11.68292 0.006021 -0.015294 0.008152 ----------------------------------------------------------------------------------- total drift: 0.148895 0.000000 -0.021459 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5219416757 eV energy without entropy= -647.5219416757 energy(sigma->0) = -647.52194168 d Force = 0.5807878E-02[ 0.434E-02, 0.727E-02] d Energy = 0.5902944E-02-0.951E-04 d Force =-0.4955356E+01[-0.494E+01,-0.497E+01] d Ewald =-0.4955350E+01-0.618E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1660490E-02 (-0.3686781E+00) number of electron 479.9999975 magnetization augmentation part 17.5388036 magnetization free energy = -0.640106284305E+03 energy without entropy= -0.640106284305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7451290E-02 (-0.8491024E-02) number of electron 479.9999975 magnetization augmentation part 17.5395171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7852 0.7852 free energy = -0.640113735594E+03 energy without entropy= -0.640113735594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5487614E-03 (-0.1193096E-03) number of electron 479.9999975 magnetization augmentation part 17.5397175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4990 1.0477 1.9504 free energy = -0.640113186833E+03 energy without entropy= -0.640113186833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2389416E-03 (-0.1830666E-03) number of electron 479.9999975 magnetization augmentation part 17.5405019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 2.0441 1.0713 0.7201 free energy = -0.640112947891E+03 energy without entropy= -0.640112947891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2729291E-04 (-0.3624162E-04) number of electron 479.9999975 magnetization augmentation part 17.5405019 magnetization free energy = -0.640112975184E+03 energy without entropy= -0.640112975184E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1745 2 -40.1745 3 -39.3874 4 -39.3874 5 -38.6170 6 -38.6170 7 -42.4062 8 -42.4062 9 -43.3492 10 -43.3492 11 -42.2291 12 -42.2291 13 -97.3349 14 -97.3349 15 -97.6100 16 -97.6100 17 -96.1403 18 -96.1403 19 -97.5642 20 -97.5642 21 -96.2520 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----------------------------------------------------------------------------------------------- -.248E+02 0.545E-10 -.756E+02 0.133E-12 0.156E-12 -.242E-11 0.249E+02 0.000E+00 0.760E+02 0.289E-01 0.519E-11 -.369E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97983 2.33166 3.89267 -0.018477 -0.011814 0.024646 12.03933 7.21934 3.89267 -0.018477 0.011814 0.024646 1.22024 7.19500 6.57408 0.006091 -0.010874 -0.007310 9.27974 2.35600 6.57408 0.006091 0.010874 -0.007310 1.41745 7.16977 10.77002 -0.000797 0.005338 -0.012244 9.47695 2.38123 10.77002 -0.000797 -0.005338 -0.012244 4.08679 2.45426 8.61356 -0.009286 0.005112 0.021845 12.14629 7.09674 8.61356 -0.009286 -0.005112 0.021845 6.71369 7.23870 5.06926 0.024320 -0.024104 0.031608 14.77319 2.31230 5.06926 0.024320 0.024104 0.031608 6.76907 7.13041 12.18679 0.009119 0.016289 0.027774 14.82857 2.42059 12.18679 0.009119 -0.016289 0.027774 11.91169 2.34742 8.47083 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6.39472 5.22436 14.02152 -0.004337 0.008590 -0.004649 14.45422 4.32664 14.02152 -0.004337 -0.008590 -0.004649 7.06484 8.95560 3.08604 0.009199 -0.043968 0.033371 15.12434 0.59540 3.08604 0.009199 0.043968 0.033371 6.75112 4.36908 12.75173 0.004471 0.001494 -0.002832 14.81062 5.18192 12.75173 0.004471 -0.001494 -0.002832 6.79581 0.43889 4.22444 0.028480 0.046646 0.066541 14.85531 9.11211 4.22444 0.028480 -0.046646 0.066541 5.54279 6.52244 9.84409 -0.045504 0.016464 0.022306 13.60229 3.02856 9.84409 -0.045504 -0.016464 0.022306 5.53709 7.84721 7.36997 -0.082970 0.003274 0.070934 13.59659 1.70379 7.36997 -0.082970 -0.003274 0.070934 6.93619 5.75923 9.79127 0.019118 -0.012517 0.022499 14.99569 3.79177 9.79127 0.019118 0.012517 0.022499 6.96831 8.56843 7.42790 0.097513 0.088821 0.113331 15.02781 0.98257 7.42790 0.097513 -0.088821 0.113331 9.38477 6.20153 12.16777 -0.013087 0.003742 -0.017510 1.32527 3.34947 12.16777 -0.013087 -0.003742 -0.017510 9.33075 8.24397 5.19853 0.045287 0.027115 0.003599 1.27125 1.30703 5.19853 0.045287 -0.027115 0.003599 9.32783 6.66266 5.48515 0.028227 0.010635 0.020634 1.26833 2.88834 5.48515 0.028227 -0.010635 0.020634 9.44013 7.76812 11.91904 -0.030931 -0.022759 -0.008844 1.38063 1.78288 11.91904 -0.030931 0.022759 -0.008844 7.20802 5.18400 6.77624 0.011138 -0.009379 -0.016486 15.26752 4.36700 6.77624 0.011138 0.009379 -0.016486 7.22978 9.09440 10.46908 0.032235 0.033543 -0.067759 15.28928 0.45660 10.46908 0.032235 -0.033543 -0.067759 6.82747 4.47671 5.40924 -0.005857 0.096714 0.056699 14.88697 5.07429 5.40924 -0.005857 -0.096714 0.056699 6.67163 0.37413 11.68221 -0.000425 0.045004 0.015169 14.73113 9.17687 11.68221 -0.000425 -0.045004 0.015169 ----------------------------------------------------------------------------------- total drift: 0.139477 0.000000 0.008139 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5265104301 eV energy without entropy= -647.5265104301 energy(sigma->0) = -647.52651043 d Force = 0.4182611E-02[-0.323E-03, 0.869E-02] d Energy = 0.4568754E-02-0.386E-03 d Force =-0.9847100E+01[-0.980E+01,-0.989E+01] d Ewald =-0.9847063E+01-0.366E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2638726E-02 (-0.1270901E-01) number of electron 479.9999977 magnetization augmentation part 17.5397514 magnetization free energy = -0.640115586617E+03 energy without entropy= -0.640115586617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2734848E-03 (-0.3205020E-03) number of electron 479.9999977 magnetization augmentation part 17.5394151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8349 0.8349 free energy = -0.640115860102E+03 energy without entropy= -0.640115860102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1291077E-04 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-0.001 0.001 0.003 0.003 -0.000 0.003 -0.013 0.008 -0.114 0.011 -0.008 0.100 0.001 0.000 -0.001 0.003 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1229434 Edisp (eV): -7.41343 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 91499.99639 92764.59912************ -0.00000 0.00000 58.25125 Hartree 99222.16185 99681.54590-92062.14406 -0.00000 -0.00000 44.56042 E(xc) -2039.02044 -2033.24809 -2043.13452 -0.00000 0.00000 0.16782 Local ************************188445.84610 0.00000 -0.00000 -103.27010 n-local 79.04012 82.55932 77.91870 0.00000 -0.00000 -0.02120 augment -43.17529 -55.50997 -33.74926 0.00000 -0.00000 0.12590 Kinetic 8306.62004 8082.07898 8471.84872 -0.00000 0.00000 -0.62182 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.38563 -8.19362 -8.04096 0.00000 0.00000 0.09996 ------------------------------------------------------------------------------------- Total -5.19513 -6.93397 -2.84536 0.00000 0.00000 -0.70778 in kB -2.07944 -2.77544 -1.13890 0.00000 0.00000 -0.28330 external pressure = -2.00 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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4.36761 6.77669 0.011121 0.008254 -0.014631 7.22998 9.09488 10.46856 0.028204 0.030979 -0.059231 15.28948 0.45612 10.46856 0.028204 -0.030979 -0.059231 6.82750 4.47700 5.40980 -0.006966 0.081703 0.048722 14.88700 5.07400 5.40980 -0.006966 -0.081703 0.048722 6.67171 0.37406 11.68214 -0.000748 0.041701 0.014235 14.73121 9.17694 11.68214 -0.000748 -0.041701 0.014235 ----------------------------------------------------------------------------------- total drift: 0.139774 0.000000 0.023872 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5292811157 eV energy without entropy= -647.5292811157 energy(sigma->0) = -647.52928112 d Force = 0.2771207E-02[ 0.258E-02, 0.296E-02] d Energy = 0.2770686E-02 0.522E-06 d Force =-0.1026072E+01[-0.103E+01,-0.103E+01] d Ewald =-0.1026073E+01 0.970E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002771 1 .order -0.002771 -0.002959 -0.002583 (g-gl).g = 0.456E-01 g.g = 0.496E-01 gl.gl = 0.198E-01 g(Force) = 0.496E-01 g(Stress)= 0.000E+00 ortho =-0.387E-03 gamma = 2.29760 trial = 0.06079 opt step = 0.24316 (harmonic = 0.47774) maximal distance =0.00368594 next E = -647.538140 (d E = -0.01163) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.4243989E-02 (-0.1135466E+00) number of electron 479.9999985 magnetization augmentation part 17.5383372 magnetization free energy = -0.640120104090E+03 energy without entropy= -0.640120104090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2243003E-02 (-0.2639159E-02) number of electron 479.9999985 magnetization augmentation part 17.5375610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7991 0.7991 free energy = -0.640122347094E+03 energy without entropy= -0.640122347094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1675954E-03 (-0.4265549E-04) number of electron 479.9999985 magnetization augmentation part 17.5378309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4184 1.0929 1.7440 free energy = -0.640122179498E+03 energy without entropy= -0.640122179498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.6813920E-04 (-0.4276368E-04) number of electron 479.9999985 magnetization augmentation part 17.5378309 magnetization free energy = -0.640122111359E+03 energy without entropy= -0.640122111359E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 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----------------------------------------------------------------------------------- total drift: 0.153479 0.000000 0.011651 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5352370474 eV energy without entropy= -647.5352370474 energy(sigma->0) = -647.53523705 d Force = 0.5832885E-02[ 0.392E-02, 0.775E-02] d Energy = 0.5955932E-02-0.123E-03 d Force =-0.3066816E+01[-0.306E+01,-0.308E+01] d Ewald =-0.3066818E+01 0.229E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.6213216E-02 (-0.4579024E+00) number of electron 480.0000003 magnetization augmentation part 17.5353851 magnetization free energy = -0.640115966282E+03 energy without entropy= -0.640115966282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9262501E-02 (-0.1083709E-01) number of electron 480.0000003 magnetization augmentation part 17.5341007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8053 0.8053 free energy = -0.640125228783E+03 energy without entropy= -0.640125228783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6836626E-03 (-0.1732843E-03) number of electron 480.0000003 magnetization augmentation part 17.5344923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 1.1123 1.6670 free energy = -0.640124545120E+03 energy without entropy= -0.640124545120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.3119287E-03 (-0.1602527E-03) number of electron 480.0000003 magnetization augmentation part 17.5350812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3336 2.0868 1.0819 0.8322 free energy = -0.640124233192E+03 energy without entropy= -0.640124233192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4702340E-04 (-0.3689707E-04) number of electron 480.0000003 magnetization augmentation part 17.5350812 magnetization free energy = -0.640124280215E+03 energy without entropy= -0.640124280215E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1698 2 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14.07395 0.119238 0.025210 -0.070813 4.74680 6.96727 4.51434 0.048442 0.052147 -0.025963 12.80630 2.58373 4.51434 0.048442 -0.052147 -0.025963 4.77110 7.31098 12.66610 -0.041131 0.056061 0.016842 12.83060 2.24002 12.66610 -0.041131 -0.056061 0.016842 6.66094 9.03680 3.96740 0.043336 0.069399 -0.054012 14.72044 0.51420 3.96740 0.043336 -0.069399 -0.054012 6.77697 5.29296 13.13151 -0.007514 0.007088 0.012199 14.83647 4.25804 13.13151 -0.007514 -0.007088 0.012199 6.28499 8.17903 6.81181 0.080975 0.108241 0.036405 14.34449 1.37197 6.81181 0.080975 -0.108241 0.036405 6.38127 6.36747 10.33319 -0.026530 -0.016909 -0.059939 14.44077 3.18353 10.33319 -0.026530 0.016909 -0.059939 8.76862 7.43528 5.24388 -0.038932 0.049544 0.014964 0.70912 2.11572 5.24388 -0.038932 -0.049544 0.014964 8.82358 6.98915 11.94169 -0.000160 -0.017343 0.007521 0.76408 2.56185 11.94169 -0.000160 0.017343 0.007521 6.85399 5.35477 5.87138 0.003407 0.068945 0.073338 14.91349 4.19623 5.87138 0.003407 -0.068945 0.073338 6.79546 8.99946 11.34027 -0.001281 0.042252 -0.045916 14.85496 0.55154 11.34027 -0.001281 -0.042252 -0.045916 9.53344 6.31790 8.55291 0.045705 0.064137 -0.007462 1.47394 3.23310 8.55291 0.045705 -0.064137 -0.007462 9.56173 7.90425 8.67041 0.001458 -0.008549 -0.013692 1.50223 1.64675 8.67041 0.001458 0.008549 -0.013692 6.71362 3.13402 8.45236 -0.017125 -0.047469 0.000271 14.77312 6.41698 8.45236 -0.017125 0.047469 0.000271 6.69677 1.56948 8.65745 0.004229 0.008857 -0.005047 14.75627 7.98152 8.65745 0.004229 -0.008857 -0.005047 11.64067 5.20525 6.74525 0.017146 0.014254 0.008812 3.58117 4.34575 6.74525 0.017146 -0.014254 0.008812 11.76089 9.03133 10.41008 0.005387 -0.041271 0.008434 3.70139 0.51967 10.41008 0.005387 0.041271 0.008434 4.07765 5.12868 8.01071 -0.004613 0.007753 -0.002341 12.13715 4.42232 8.01071 -0.004613 -0.007753 -0.002341 4.04138 9.27379 9.09925 0.000193 -0.037533 -0.037920 12.10088 0.27721 9.09925 0.000193 0.037533 -0.037920 11.83905 5.64248 10.96601 0.076964 0.051352 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0.032751 -0.018963 0.019862 4.17238 6.51795 12.64659 -0.005954 -0.009730 0.006941 12.23188 3.03305 12.64659 -0.005954 0.009730 0.006941 4.15502 7.76206 4.47228 -0.013519 -0.065974 0.005632 12.21452 1.78894 4.47228 -0.013519 0.065974 0.005632 6.39403 5.22567 14.02001 -0.002739 0.011292 -0.008959 14.45353 4.32533 14.02001 -0.002739 -0.011292 -0.008959 7.07400 8.95898 3.09218 0.029490 -0.099941 -0.052958 15.13350 0.59202 3.09218 0.029490 0.099941 -0.052958 6.75157 4.37019 12.75111 0.007579 0.004945 -0.003925 14.81107 5.18081 12.75111 0.007579 -0.004945 -0.003925 6.80503 0.43814 4.22165 -0.014551 0.045527 0.115853 14.86453 9.11286 4.22165 -0.014551 -0.045527 0.115853 5.54407 6.52076 9.84616 -0.080968 0.038919 0.024418 13.60357 3.03024 9.84616 -0.080968 -0.038919 0.024418 5.53086 7.85309 7.37226 -0.052943 0.003877 0.011607 13.59036 1.69791 7.37226 -0.052943 -0.003877 0.011607 6.93099 5.75850 9.79139 0.086243 -0.053517 0.006655 14.99049 3.79250 9.79139 0.086243 0.053517 0.006655 6.96625 8.57250 7.42649 -0.088114 -0.016375 -0.080022 15.02575 0.97850 7.42649 -0.088114 0.016375 -0.080022 9.38681 6.20225 12.16583 -0.020702 -0.015592 -0.018761 1.32731 3.34875 12.16583 -0.020702 0.015592 -0.018761 9.33193 8.24914 5.19986 0.002266 -0.053066 0.008388 1.27243 1.30186 5.19986 0.002266 0.053066 0.008388 9.32973 6.66570 5.49002 0.029617 0.016616 0.019501 1.27023 2.88530 5.49002 0.029617 -0.016616 0.019501 9.43898 7.76545 11.91870 0.013237 0.041290 -0.023961 1.37948 1.78555 11.91870 0.013237 -0.041290 -0.023961 7.21276 5.17790 6.78068 0.005852 0.006841 -0.007193 15.27226 4.37310 6.78068 0.005852 -0.006841 -0.007193 7.23181 9.09920 10.46383 -0.016380 0.003568 0.027613 15.29131 0.45180 10.46383 -0.016380 -0.003568 0.027613 6.82779 4.47963 5.41481 -0.017080 -0.044889 -0.022128 14.88729 5.07137 5.41481 -0.017080 0.044889 -0.022128 6.67241 0.37340 11.68148 -0.001905 -0.006973 -0.002143 14.73191 9.17760 11.68148 -0.001905 0.006973 -0.002143 ----------------------------------------------------------------------------------- total drift: 0.115704 0.000000 0.064251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5367713964 eV energy without entropy= -647.5367713964 energy(sigma->0) = -647.53677140 d Force = 0.1298405E-02[-0.524E-02, 0.783E-02] d Energy = 0.1534349E-02-0.236E-03 d Force =-0.6082157E+01[-0.605E+01,-0.612E+01] d Ewald =-0.6082190E+01 0.334E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4883401E-03 (-0.7345447E-01) number of electron 479.9999996 magnetization augmentation part 17.5361379 magnetization free energy = -0.640123744852E+03 energy without entropy= -0.640123744852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1496966E-02 (-0.1708745E-02) number of electron 479.9999996 magnetization augmentation part 17.5367820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7639 0.7639 free energy = -0.640125241818E+03 energy without entropy= -0.640125241818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.9959617E-04 (-0.2754957E-04) number of electron 479.9999996 magnetization augmentation part 17.5367820 magnetization free energy = -0.640125142222E+03 energy without entropy= -0.640125142222E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1709 2 -40.1709 3 -39.4059 4 -39.4059 5 -38.6400 6 -38.6400 7 -42.4031 8 -42.4031 9 -43.3622 10 -43.3622 11 -42.2494 12 -42.2494 13 -97.3464 14 -97.3464 15 -97.6206 16 -97.6206 17 -96.1520 18 -96.1520 19 -97.5767 20 -97.5767 21 -96.2627 22 -96.2627 23 -97.4954 24 -97.4954 25 -96.3933 26 -96.3933 27 -97.3682 28 -97.3682 29 -97.4807 30 -97.4807 31 -78.6911 32 -78.6911 33 -78.8938 34 -78.8938 35 -78.7599 36 -78.7599 37 -78.3293 38 -78.3293 39 -79.4261 40 -79.4261 41 -77.9258 42 -77.9258 43 -80.2578 44 -80.2578 45 -79.1906 46 -79.1906 47 -79.3885 48 -79.3885 49 -78.1824 50 -78.1824 51 -79.9095 52 -79.9095 53 -78.5441 54 -78.5441 55 -79.1398 56 -79.1398 57 -78.5923 58 -78.5923 59 -79.4919 60 -79.4919 61 -78.1264 62 -78.1264 63 -79.1870 64 -79.1870 65 -78.2592 66 -78.2592 67 -42.1750 68 -42.1750 69 -42.1332 70 -42.1332 71 -42.3297 72 -42.3297 73 -42.3857 74 -42.3857 75 -42.3433 76 -42.3433 77 -41.3514 78 -41.3514 79 -42.1943 80 -42.1943 81 -42.0031 82 -42.0031 83 -41.0671 84 -41.0671 85 -42.8595 86 -42.8595 87 -41.1890 88 -41.1890 89 -43.1475 90 -43.1475 91 -42.8709 92 -42.8709 93 -43.8741 94 -43.8741 95 -44.1264 96 -44.1264 97 -43.0465 98 -43.0465 99 -42.8216 100 -42.8216 101 -41.5248 102 -41.5248 103 -41.4570 104 -41.4570 105 -42.7054 106 -42.7054 107 -42.6205 108 -42.6205 109 -43.9100 110 -43.9100 111 -41.5798 112 -41.5798 113 -43.0156 114 -43.0156 115 -42.1968 116 -42.1968 117 -42.3938 118 -42.3938 119 -42.1005 120 -42.1005 121 -42.3617 122 -42.3617 123 -41.3646 124 -41.3646 125 -42.8576 126 -42.8576 127 -43.0189 128 -43.0189 129 -41.4814 130 -41.4814 131 -42.4725 132 -42.4725 133 -41.8921 134 -41.8921 135 -42.6703 136 -42.6703 137 -41.5617 138 -41.5617 E-fermi : -3.5078 XC(G=0): -3.6737 alpha+bet : -2.6498 Fermi energy: -3.5078043729 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8927 2.00000 2 -32.8927 2.00000 3 -32.1202 2.00000 4 -32.1202 2.00000 5 -31.3577 2.00000 6 -31.3577 2.00000 7 -24.9584 2.00000 8 -24.9584 2.00000 9 -24.5431 2.00000 10 -24.5430 2.00000 11 -24.1203 2.00000 12 -24.1183 2.00000 13 -24.0695 2.00000 14 -24.0675 2.00000 15 -23.9704 2.00000 16 -23.9698 2.00000 17 -23.8708 2.00000 18 -23.8708 2.00000 19 -23.7573 2.00000 20 -23.7567 2.00000 21 -23.6538 2.00000 22 -23.6538 2.00000 23 -23.5236 2.00000 24 -23.5228 2.00000 25 -23.4142 2.00000 26 -23.4129 2.00000 27 -23.2727 2.00000 28 -23.2705 2.00000 29 -23.2570 2.00000 30 -23.2547 2.00000 31 -23.1476 2.00000 32 -23.1475 2.00000 33 -22.9227 2.00000 34 -22.9219 2.00000 35 -22.8784 2.00000 36 -22.8778 2.00000 37 -22.7167 2.00000 38 -22.7149 2.00000 39 -22.6539 2.00000 40 -22.6526 2.00000 41 -22.4511 2.00000 42 -22.4508 2.00000 43 -17.2907 2.00000 44 -17.2877 2.00000 45 -17.2049 2.00000 46 -17.1873 2.00000 47 -17.1197 2.00000 48 -17.1114 2.00000 49 -17.0926 2.00000 50 -17.0779 2.00000 51 -16.9949 2.00000 52 -16.9784 2.00000 53 -16.9385 2.00000 54 -16.9199 2.00000 55 -16.4138 2.00000 56 -16.4130 2.00000 57 -16.2779 2.00000 58 -16.2776 2.00000 59 -16.2576 2.00000 60 -16.2526 2.00000 61 -16.0123 2.00000 62 -16.0122 2.00000 63 -15.8536 2.00000 64 -15.8526 2.00000 65 -15.7654 2.00000 66 -15.7642 2.00000 67 -15.6045 2.00000 68 -15.6027 2.00000 69 -15.5733 2.00000 70 -15.5733 2.00000 71 -15.5646 2.00000 72 -15.5629 2.00000 73 -14.8404 2.00000 74 -14.8395 2.00000 75 -14.8091 2.00000 76 -14.8082 2.00000 77 -14.7694 2.00000 78 -14.7694 2.00000 79 -12.7108 2.00000 80 -12.7065 2.00000 81 -12.2810 2.00000 82 -12.2808 2.00000 83 -12.1042 2.00000 84 -12.1029 2.00000 85 -12.0659 2.00000 86 -12.0612 2.00000 87 -11.7911 2.00000 88 -11.7658 2.00000 89 -11.6983 2.00000 90 -11.6957 2.00000 91 -11.6333 2.00000 92 -11.6111 2.00000 93 -11.5855 2.00000 94 -11.5841 2.00000 95 -11.4517 2.00000 96 -11.4489 2.00000 97 -11.2669 2.00000 98 -11.2411 2.00000 99 -11.1976 2.00000 100 -11.1873 2.00000 101 -11.1495 2.00000 102 -11.1378 2.00000 103 -11.0163 2.00000 104 -11.0157 2.00000 105 -10.7986 2.00000 106 -10.7624 2.00000 107 -10.7326 2.00000 108 -10.7294 2.00000 109 -10.6694 2.00000 110 -10.5699 2.00000 111 -10.4345 2.00000 112 -10.3714 2.00000 113 -10.3123 2.00000 114 -10.3093 2.00000 115 -10.2606 2.00000 116 -10.2219 2.00000 117 -9.4687 2.00000 118 -9.4116 2.00000 119 -9.2983 2.00000 120 -9.2967 2.00000 121 -9.2212 2.00000 122 -9.2071 2.00000 123 -9.2058 2.00000 124 -9.1864 2.00000 125 -9.1782 2.00000 126 -9.0282 2.00000 127 -8.7292 2.00000 128 -8.6966 2.00000 129 -8.6770 2.00000 130 -8.6040 2.00000 131 -8.5897 2.00000 132 -8.4719 2.00000 133 -8.3994 2.00000 134 -8.3845 2.00000 135 -8.3345 2.00000 136 -8.3321 2.00000 137 -8.2948 2.00000 138 -8.2266 2.00000 139 -8.1405 2.00000 140 -8.1395 2.00000 141 -8.0409 2.00000 142 -7.9573 2.00000 143 -7.8961 2.00000 144 -7.8389 2.00000 145 -7.8093 2.00000 146 -7.7606 2.00000 147 -7.6817 2.00000 148 -7.6804 2.00000 149 -7.5914 2.00000 150 -7.4474 2.00000 151 -7.2097 2.00000 152 -7.1920 2.00000 153 -6.8174 2.00000 154 -6.7979 2.00000 155 -6.5730 2.00000 156 -6.5533 2.00000 157 -6.5023 2.00000 158 -6.4980 2.00000 159 -6.4174 2.00000 160 -6.3784 2.00000 161 -6.2246 2.00000 162 -6.1880 2.00000 163 -6.1634 2.00000 164 -6.1545 2.00000 165 -6.1152 2.00000 166 -6.0905 2.00000 167 -6.0295 2.00000 168 -6.0245 2.00000 169 -5.8284 2.00000 170 -5.8061 2.00000 171 -5.7483 2.00000 172 -5.7181 2.00000 173 -5.6833 2.00000 174 -5.6361 2.00000 175 -5.5855 2.00000 176 -5.5446 2.00000 177 -5.5229 2.00000 178 -5.5099 2.00000 179 -5.4859 2.00000 180 -5.4755 2.00000 181 -5.4242 2.00000 182 -5.4126 2.00000 183 -5.4118 2.00000 184 -5.4024 2.00000 185 -5.3782 2.00000 186 -5.3723 2.00000 187 -5.3606 2.00000 188 -5.3429 2.00000 189 -5.3304 2.00000 190 -5.2973 2.00000 191 -5.2957 2.00000 192 -5.2821 2.00000 193 -5.2692 2.00000 194 -5.2478 2.00000 195 -5.2371 2.00000 196 -5.2297 2.00000 197 -5.2286 2.00000 198 -5.2176 2.00000 199 -5.2097 2.00000 200 -5.1986 2.00000 201 -5.1809 2.00000 202 -5.1724 2.00000 203 -5.1242 2.00000 204 -5.1013 2.00000 205 -5.0911 2.00000 206 -5.0888 2.00000 207 -5.0627 2.00000 208 -5.0422 2.00000 209 -5.0415 2.00000 210 -5.0346 2.00000 211 -5.0324 2.00000 212 -4.9898 2.00000 213 -4.9840 2.00000 214 -4.9739 2.00000 215 -4.9602 2.00000 216 -4.9537 2.00000 217 -4.9429 2.00000 218 -4.9319 2.00000 219 -4.8851 2.00000 220 -4.8705 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----------------------------------------------------------------------------------------------- -.274E+02 0.354E-11 -.749E+02 0.835E-13 0.142E-12 -.981E-12 0.279E+02 0.000E+00 0.751E+02 -.393E+00 0.764E-11 -.174E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97713 2.33008 3.89589 -0.011202 -0.012963 0.020387 12.03663 7.22092 3.89589 -0.011202 0.012963 0.020387 1.22144 7.19329 6.57240 0.004921 -0.015094 -0.017085 9.28094 2.35771 6.57240 0.004921 0.015094 -0.017085 1.41780 7.16996 10.76809 -0.000015 0.003511 -0.006465 9.47730 2.38104 10.76809 -0.000015 -0.003511 -0.006465 4.08622 2.45374 8.61054 -0.011491 0.003299 0.042893 12.14572 7.09726 8.61054 -0.011491 -0.003299 0.042893 6.71363 7.24078 5.07038 0.031752 -0.068892 0.034517 14.77313 2.31022 5.07038 0.031752 0.068892 0.034517 6.76803 7.13087 12.18616 0.026440 0.016947 0.046774 14.82753 2.42013 12.18616 0.026440 -0.016947 0.046774 11.91336 2.34630 8.46751 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7.11480 8.44175 -0.021294 -0.038215 -0.015610 6.16783 2.32269 8.29959 0.004677 0.030940 0.007163 14.22733 7.22831 8.29959 0.004677 -0.030940 0.007163 4.10473 4.24302 7.57494 -0.021486 -0.007517 -0.039968 12.16423 5.30798 7.57494 -0.021486 0.007517 -0.039968 4.10004 0.62022 9.49559 -0.018362 -0.009746 0.042240 12.15954 8.93078 9.49559 -0.018362 0.009746 0.042240 4.23548 1.54295 6.62257 0.009699 0.020344 -0.006892 12.29498 8.00805 6.62257 0.009699 -0.020344 -0.006892 4.39306 3.39982 10.35951 -0.030095 -0.007422 -0.058982 12.45256 6.15118 10.35951 -0.030095 0.007422 -0.058982 7.28712 6.25627 3.18548 -0.007310 0.056500 0.031902 15.34662 3.29473 3.18548 -0.007310 -0.056500 0.031902 7.24949 8.08340 14.07196 0.054924 -0.015928 -0.046409 15.30899 1.46760 14.07196 0.054924 0.015928 -0.046409 4.74732 6.96810 4.51420 0.030496 0.036795 -0.019310 12.80682 2.58290 4.51420 0.030496 -0.036795 -0.019310 4.77112 7.31080 12.66507 -0.024418 0.038869 0.023431 12.83062 2.24020 12.66507 -0.024418 -0.038869 0.023431 6.66182 9.03678 3.96765 0.040116 0.059050 -0.061151 14.72132 0.51422 3.96765 0.040116 -0.059050 -0.061151 6.77649 5.29267 13.13163 -0.008028 0.005029 0.010117 14.83599 4.25833 13.13163 -0.008028 -0.005029 0.010117 6.28713 8.17821 6.81324 0.042375 0.079914 -0.025383 14.34663 1.37279 6.81324 0.042375 -0.079914 -0.025383 6.38097 6.36720 10.33279 -0.019193 -0.021688 -0.056943 14.44047 3.18380 10.33279 -0.019193 0.021688 -0.056943 8.76850 7.43458 5.24208 -0.043951 0.032745 0.014815 0.70900 2.11642 5.24208 -0.043951 -0.032745 0.014815 8.82329 6.98976 11.94412 0.015173 -0.006497 0.005608 0.76379 2.56124 11.94412 0.015173 0.006497 0.005608 6.85537 5.35559 5.86924 -0.004738 0.022751 0.063705 14.91487 4.19541 5.86924 -0.004738 -0.022751 0.063705 6.79683 8.99971 11.34189 -0.021542 0.012885 -0.038345 14.85633 0.55129 11.34189 -0.021542 -0.012885 -0.038345 9.53404 6.31875 8.55283 0.022836 0.035528 -0.002349 1.47454 3.23225 8.55283 0.022836 -0.035528 -0.002349 9.56172 7.90456 8.67112 -0.005034 -0.001493 -0.011646 1.50222 1.64644 8.67112 -0.005034 0.001493 -0.011646 6.71418 3.13393 8.45229 -0.004515 -0.026812 0.003983 14.77368 6.41707 8.45229 -0.004515 0.026812 0.003983 6.69626 1.57000 8.65705 0.013237 -0.002326 0.001344 14.75576 7.98100 8.65705 0.013237 0.002326 0.001344 11.64096 5.20549 6.74632 0.011460 0.011371 -0.002180 3.58146 4.34551 6.74632 0.011460 -0.011371 -0.002180 11.76037 9.03159 10.41012 0.006317 -0.037479 0.008390 3.70087 0.51941 10.41012 0.006317 0.037479 0.008390 4.07800 5.12876 8.01143 -0.005316 0.007498 -0.003931 12.13750 4.42224 8.01143 -0.005316 -0.007498 -0.003931 4.04171 9.27418 9.09827 -0.000502 -0.029671 -0.028655 12.10121 0.27682 9.09827 -0.000502 0.029671 -0.028655 11.83938 5.64316 10.96562 0.052909 0.031198 -0.003596 3.77988 3.90784 10.96562 0.052909 -0.031198 -0.003596 11.84571 8.82325 6.29258 -0.018526 0.012754 -0.008556 3.78621 0.72775 6.29258 -0.018526 -0.012754 -0.008556 5.12429 3.05275 10.94170 -0.034118 0.030949 0.007137 13.18379 6.49825 10.94170 -0.034118 -0.030949 0.007137 5.20135 1.40153 6.56523 0.016273 -0.023950 -0.011151 13.26085 8.14947 6.56523 0.016273 0.023950 -0.011151 0.11291 1.16264 13.96090 -0.090818 -0.036166 0.029987 8.17241 8.38836 13.96090 -0.090818 0.036166 0.029987 0.05206 3.77347 3.40472 0.045126 0.040262 0.031858 8.11156 5.77753 3.40472 0.045126 -0.040262 0.031858 6.65833 5.57059 2.90102 -0.012114 -0.032193 0.005454 14.71783 3.98041 2.90102 -0.012114 0.032193 0.005454 6.71170 8.87242 14.26388 0.071088 0.011250 -0.018986 14.77120 0.67858 14.26388 0.071088 -0.011250 -0.018986 12.20984 3.34023 4.72590 -0.019758 0.009597 0.000101 4.15034 6.21077 4.72590 -0.019758 -0.009597 0.000101 12.24701 1.45262 12.51320 0.020228 0.005882 0.017004 4.18751 8.09838 12.51320 0.020228 -0.005882 0.017004 4.17303 6.51745 12.64692 -0.010143 -0.009175 0.005324 12.23253 3.03355 12.64692 -0.010143 0.009175 0.005324 4.15498 7.76254 4.47205 -0.009385 -0.061285 0.005580 12.21448 1.78846 4.47205 -0.009385 0.061285 0.005580 6.39420 5.22536 14.02038 -0.002597 0.010962 -0.007997 14.45370 4.32564 14.02038 -0.002597 -0.010962 -0.007997 7.07180 8.95817 3.09071 0.026135 -0.085714 -0.032362 15.13130 0.59283 3.09071 0.026135 0.085714 -0.032362 6.75146 4.36992 12.75126 0.007520 0.005090 -0.003155 14.81096 5.18108 12.75126 0.007520 -0.005090 -0.003155 6.80281 0.43832 4.22232 -0.003303 0.046686 0.103660 14.86231 9.11268 4.22232 -0.003303 -0.046686 0.103660 5.54376 6.52116 9.84566 -0.071747 0.033524 0.023803 13.60326 3.02984 9.84566 -0.071747 -0.033524 0.023803 5.53235 7.85168 7.37171 -0.059451 0.004988 0.024631 13.59185 1.69932 7.37171 -0.059451 -0.004988 0.024631 6.93224 5.75868 9.79136 0.070438 -0.043588 0.010481 14.99174 3.79232 9.79136 0.070438 0.043588 0.010481 6.96674 8.57152 7.42683 -0.046773 0.007638 -0.036790 15.02624 0.97948 7.42683 -0.046773 -0.007638 -0.036790 9.38632 6.20207 12.16629 -0.017978 -0.011347 -0.019337 1.32682 3.34893 12.16629 -0.017978 0.011347 -0.019337 9.33165 8.24790 5.19954 0.012492 -0.034137 0.008216 1.27215 1.30310 5.19954 0.012492 0.034137 0.008216 9.32928 6.66496 5.48885 0.029805 0.015796 0.020851 1.26978 2.88604 5.48885 0.029805 -0.015796 0.020851 9.43925 7.76609 11.91878 0.003473 0.025475 -0.021495 1.37975 1.78491 11.91878 0.003473 -0.025475 -0.021495 7.21162 5.17936 6.77961 0.006822 0.002905 -0.008677 15.27112 4.37164 6.77961 0.006822 -0.002905 -0.008677 7.23132 9.09804 10.46509 -0.004997 0.010848 0.004097 15.29082 0.45296 10.46509 -0.004997 -0.010848 0.004097 6.82771 4.47893 5.41347 -0.014778 -0.011935 -0.002869 14.88721 5.07207 5.41347 -0.014778 0.011935 -0.002869 6.67222 0.37358 11.68166 -0.001939 0.006258 0.001765 14.73172 9.17742 11.68166 -0.001939 -0.006258 0.001765 ----------------------------------------------------------------------------------- total drift: 0.061757 0.000000 0.040924 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5378903939 eV energy without entropy= -647.5378903939 energy(sigma->0) = -647.53789039 d Force = 0.1006566E-02[-0.853E-04, 0.210E-02] d Energy = 0.1118997E-02-0.112E-03 d Force = 0.2428678E+01[ 0.243E+01, 0.242E+01] d Ewald = 0.2428680E+01-0.252E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1779838E-02 (-0.1096116E-01) number of electron 479.9999998 magnetization augmentation part 17.5353105 magnetization free energy = -0.640127021656E+03 energy without entropy= -0.640127021656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2815206E-03 (-0.3005416E-03) number of electron 479.9999998 magnetization augmentation part 17.5352491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7538 0.7538 free energy = -0.640127303177E+03 energy without entropy= -0.640127303177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.1455478E-04 (-0.3460402E-05) number of electron 479.9999998 magnetization augmentation part 17.5352491 magnetization free energy = -0.640127288622E+03 energy without entropy= -0.640127288622E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1716 2 -40.1716 3 -39.4054 4 -39.4054 5 -38.6392 6 -38.6392 7 -42.4042 8 -42.4042 9 -43.3615 10 -43.3615 11 -42.2492 12 -42.2492 13 -97.3486 14 -97.3486 15 -97.6211 16 -97.6211 17 -96.1522 18 -96.1522 19 -97.5787 20 -97.5787 21 -96.2619 22 -96.2619 23 -97.4959 24 -97.4959 25 -96.3931 26 -96.3931 27 -97.3676 28 -97.3676 29 -97.4809 30 -97.4809 31 -78.6924 32 -78.6924 33 -78.8931 34 -78.8931 35 -78.7598 36 -78.7598 37 -78.3301 38 -78.3301 39 -79.4275 40 -79.4275 41 -77.9268 42 -77.9268 43 -80.2571 44 -80.2571 45 -79.1912 46 -79.1912 47 -79.3887 48 -79.3887 49 -78.1821 50 -78.1821 51 -79.9072 52 -79.9072 53 -78.5451 54 -78.5451 55 -79.1403 56 -79.1403 57 -78.5914 58 -78.5914 59 -79.4917 60 -79.4917 61 -78.1264 62 -78.1264 63 -79.1873 64 -79.1873 65 -78.2574 66 -78.2574 67 -42.1801 68 -42.1801 69 -42.1295 70 -42.1295 71 -42.3297 72 -42.3297 73 -42.3824 74 -42.3824 75 -42.3490 76 -42.3490 77 -41.3557 78 -41.3557 79 -42.1913 80 -42.1913 81 -42.0016 82 -42.0016 83 -41.0652 84 -41.0652 85 -42.8629 86 -42.8629 87 -41.1858 88 -41.1858 89 -43.1528 90 -43.1528 91 -42.8777 92 -42.8777 93 -43.8720 94 -43.8720 95 -44.1284 96 -44.1284 97 -43.0501 98 -43.0501 99 -42.8193 100 -42.8193 101 -41.5285 102 -41.5285 103 -41.4541 104 -41.4541 105 -42.7084 106 -42.7084 107 -42.6223 108 -42.6223 109 -43.9126 110 -43.9126 111 -41.5799 112 -41.5799 113 -43.0122 114 -43.0122 115 -42.1952 116 -42.1952 117 -42.3837 118 -42.3837 119 -42.0991 120 -42.0991 121 -42.3589 122 -42.3589 123 -41.3666 124 -41.3666 125 -42.8594 126 -42.8594 127 -43.0150 128 -43.0150 129 -41.4813 130 -41.4813 131 -42.4826 132 -42.4826 133 -41.8928 134 -41.8928 135 -42.6694 136 -42.6694 137 -41.5572 138 -41.5572 E-fermi : -3.5091 XC(G=0): -3.6728 alpha+bet : -2.6498 Fermi energy: -3.5090951917 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8933 2.00000 2 -32.8933 2.00000 3 -32.1199 2.00000 4 -32.1199 2.00000 5 -31.3570 2.00000 6 -31.3570 2.00000 7 -24.9574 2.00000 8 -24.9574 2.00000 9 -24.5410 2.00000 10 -24.5409 2.00000 11 -24.1230 2.00000 12 -24.1211 2.00000 13 -24.0689 2.00000 14 -24.0670 2.00000 15 -23.9709 2.00000 16 -23.9702 2.00000 17 -23.8748 2.00000 18 -23.8748 2.00000 19 -23.7595 2.00000 20 -23.7589 2.00000 21 -23.6505 2.00000 22 -23.6504 2.00000 23 -23.5228 2.00000 24 -23.5220 2.00000 25 -23.4149 2.00000 26 -23.4136 2.00000 27 -23.2732 2.00000 28 -23.2713 2.00000 29 -23.2558 2.00000 30 -23.2537 2.00000 31 -23.1480 2.00000 32 -23.1479 2.00000 33 -22.9233 2.00000 34 -22.9225 2.00000 35 -22.8770 2.00000 36 -22.8764 2.00000 37 -22.7166 2.00000 38 -22.7148 2.00000 39 -22.6543 2.00000 40 -22.6530 2.00000 41 -22.4506 2.00000 42 -22.4504 2.00000 43 -17.2915 2.00000 44 -17.2885 2.00000 45 -17.2063 2.00000 46 -17.1887 2.00000 47 -17.1201 2.00000 48 -17.1116 2.00000 49 -17.0929 2.00000 50 -17.0785 2.00000 51 -16.9950 2.00000 52 -16.9780 2.00000 53 -16.9405 2.00000 54 -16.9214 2.00000 55 -16.4142 2.00000 56 -16.4135 2.00000 57 -16.2784 2.00000 58 -16.2780 2.00000 59 -16.2583 2.00000 60 -16.2533 2.00000 61 -16.0120 2.00000 62 -16.0120 2.00000 63 -15.8531 2.00000 64 -15.8520 2.00000 65 -15.7651 2.00000 66 -15.7639 2.00000 67 -15.6042 2.00000 68 -15.6024 2.00000 69 -15.5730 2.00000 70 -15.5729 2.00000 71 -15.5643 2.00000 72 -15.5626 2.00000 73 -14.8398 2.00000 74 -14.8389 2.00000 75 -14.8085 2.00000 76 -14.8076 2.00000 77 -14.7688 2.00000 78 -14.7688 2.00000 79 -12.7083 2.00000 80 -12.7040 2.00000 81 -12.2824 2.00000 82 -12.2822 2.00000 83 -12.1014 2.00000 84 -12.1000 2.00000 85 -12.0692 2.00000 86 -12.0644 2.00000 87 -11.7909 2.00000 88 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-.351E+01 -.654E+00 0.712E+01 0.116E-02 0.385E-03 0.146E-02 -.324E+02 0.978E+01 0.544E+01 0.359E+02 -.105E+02 -.126E+02 -.351E+01 0.654E+00 0.712E+01 0.116E-02 -.385E-03 0.146E-02 0.294E+01 0.668E+02 0.116E+03 -.324E+01 -.738E+02 -.119E+03 0.285E+00 0.687E+01 0.367E+01 0.512E-03 0.905E-03 -.137E-02 0.294E+01 -.668E+02 0.116E+03 -.324E+01 0.738E+02 -.119E+03 0.285E+00 -.687E+01 0.367E+01 0.512E-03 -.905E-03 -.137E-02 0.114E+02 -.689E+02 -.120E+03 -.125E+02 0.760E+02 0.123E+03 0.105E+01 -.704E+01 -.269E+01 0.104E-02 -.817E-03 0.992E-03 0.114E+02 0.689E+02 -.120E+03 -.125E+02 -.760E+02 0.123E+03 0.105E+01 0.704E+01 -.269E+01 0.104E-02 0.817E-03 0.992E-03 ----------------------------------------------------------------------------------------------- -.281E+02 0.274E-10 -.755E+02 -.675E-12 -.853E-13 -.119E-11 0.281E+02 0.000E+00 0.753E+02 0.837E-01 -.271E-11 0.238E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97681 2.32984 3.89633 -0.009565 -0.013693 0.019407 12.03631 7.22116 3.89633 -0.009565 0.013693 0.019407 1.22158 7.19302 6.57213 0.002929 -0.012731 -0.015411 9.28108 2.35798 6.57213 0.002929 0.012731 -0.015411 1.41784 7.17000 10.76787 -0.000163 0.003591 -0.006011 9.47734 2.38100 10.76787 -0.000163 -0.003591 -0.006011 4.08609 2.45372 8.61055 -0.010969 0.002185 0.040150 12.14559 7.09728 8.61055 -0.010969 -0.002185 0.040150 6.71384 7.24051 5.07072 0.026379 -0.063404 0.030316 14.77334 2.31049 5.07072 0.026379 0.063404 0.030316 6.76812 7.13103 12.18641 0.026010 0.016498 0.042630 14.82762 2.41997 12.18641 0.026010 -0.016498 0.042630 11.91351 2.34622 8.46711 0.000890 0.004098 -0.012712 3.85401 7.20478 8.46711 0.000890 -0.004098 -0.012712 2.62720 9.26226 4.69262 -0.013159 0.012652 -0.016231 10.68670 0.28874 4.69262 -0.013159 -0.012652 -0.016231 2.73709 4.94657 12.37024 0.006530 0.011617 0.018044 10.79659 4.60443 12.37024 0.006530 -0.011617 0.018044 2.46748 4.74777 4.87014 -0.001729 -0.008796 0.003033 10.52698 4.80323 4.87014 -0.001729 0.008796 0.003033 2.69452 0.08973 12.15080 -0.002379 0.003466 0.003994 10.75402 9.46127 12.15080 -0.002379 -0.003466 0.003994 6.92428 2.56827 4.37819 0.001800 -0.008307 -0.012792 14.98378 6.98273 4.37819 0.001800 0.008307 -0.012792 6.69028 2.40724 12.12469 0.013054 -0.008071 0.006528 14.74978 7.14376 12.12469 0.013054 0.008071 0.006528 0.23971 9.44362 8.63302 0.001974 -0.004198 -0.028248 8.29921 0.10738 8.63302 0.001974 0.004198 -0.028248 0.18019 4.95956 8.54059 -0.006861 0.004718 -0.000288 8.23969 4.59144 8.54059 -0.006861 -0.004718 -0.000288 2.04645 2.43657 8.44133 -0.017442 0.020409 -0.013358 10.10595 7.11443 8.44133 -0.017442 -0.020409 -0.013358 6.16780 2.32267 8.29960 0.006091 0.015158 0.010576 14.22730 7.22833 8.29960 0.006091 -0.015158 0.010576 4.10417 4.24286 7.57465 -0.008677 -0.000097 -0.031038 12.16367 5.30814 7.57465 -0.008677 0.000097 -0.031038 4.09965 0.62019 9.49568 -0.015391 -0.016677 0.028213 12.15915 8.93081 9.49568 -0.015391 0.016677 0.028213 4.23578 1.54264 6.62295 0.008046 0.024850 -0.005241 12.29528 8.00836 6.62295 0.008046 -0.024850 -0.005241 4.39292 3.39982 10.35898 -0.023495 -0.004357 -0.037539 12.45242 6.15118 10.35898 -0.023495 0.004357 -0.037539 7.28737 6.25610 3.18596 0.016099 0.049030 0.034436 15.34687 3.29490 3.18596 0.016099 -0.049030 0.034436 7.24991 8.08359 14.07224 0.027543 -0.018912 -0.043245 15.30941 1.46741 14.07224 0.027543 0.018912 -0.043245 4.74738 6.96810 4.51411 0.030604 0.011681 -0.015075 12.80688 2.58290 4.51411 0.030604 -0.011681 -0.015075 4.77095 7.31111 12.66554 -0.020160 0.023134 0.023695 12.83045 2.23989 12.66554 -0.020160 -0.023134 0.023695 6.66183 9.03719 3.96716 0.037443 0.062168 -0.044267 14.72133 0.51381 3.96716 0.037443 -0.062168 -0.044267 6.77658 5.29279 13.13167 -0.006246 0.004465 0.004862 14.83608 4.25821 13.13167 -0.006246 -0.004465 0.004862 6.28678 8.17900 6.81264 0.004772 0.064050 -0.000575 14.34628 1.37200 6.81264 0.004772 -0.064050 -0.000575 6.38093 6.36713 10.33252 -0.018996 -0.021255 -0.055325 14.44043 3.18387 10.33252 -0.018996 0.021255 -0.055325 8.76824 7.43501 5.24271 -0.032023 0.023189 0.018040 0.70874 2.11599 5.24271 -0.032023 -0.023189 0.018040 8.82348 6.98953 11.94343 0.011197 -0.003536 0.001969 0.76398 2.56147 11.94343 0.011197 0.003536 0.001969 6.85493 5.35550 5.87031 -0.008658 0.028344 0.050994 14.91443 4.19550 5.87031 -0.008658 -0.028344 0.050994 6.79628 8.99972 11.34115 -0.021962 0.015272 -0.029798 14.85578 0.55128 11.34115 -0.021962 -0.015272 -0.029798 9.53402 6.31874 8.55284 0.016322 0.025506 -0.000922 1.47452 3.23226 8.55284 0.016322 -0.025506 -0.000922 9.56169 7.90446 8.67083 -0.000619 -0.007538 -0.013315 1.50219 1.64654 8.67083 -0.000619 0.007538 -0.013315 6.71398 3.13378 8.45234 -0.000436 -0.020031 0.005007 14.77348 6.41722 8.45234 -0.000436 0.020031 0.005007 6.69650 1.56983 8.65718 0.006767 0.006482 -0.003270 14.75600 7.98117 8.65718 0.006767 -0.006482 -0.003270 11.64095 5.20550 6.74599 0.006296 0.010281 -0.009795 3.58145 4.34550 6.74599 0.006296 -0.010281 -0.009795 11.76057 9.03126 10.41016 0.002059 -0.034315 0.016934 3.70107 0.51974 10.41016 0.002059 0.034315 0.016934 4.07786 5.12879 8.01119 -0.004850 0.000950 -0.007733 12.13736 4.42221 8.01119 -0.004850 -0.000950 -0.007733 4.04161 9.27386 9.09837 -0.000405 -0.019890 -0.022754 12.10111 0.27714 9.09837 -0.000405 0.019890 -0.022754 11.83964 5.64317 10.96571 0.051539 0.031824 -0.008790 3.78014 3.90783 10.96571 0.051539 -0.031824 -0.008790 11.84552 8.82290 6.29243 -0.019924 0.017201 -0.010588 3.78602 0.72810 6.29243 -0.019924 -0.017201 -0.010588 5.12422 3.05297 10.94168 -0.038786 0.031804 -0.001382 13.18372 6.49803 10.94168 -0.038786 -0.031804 -0.001382 5.20147 1.40108 6.56508 0.020617 -0.024563 -0.011907 13.26097 8.14992 6.56508 0.020617 0.024563 -0.011907 0.11272 1.16214 13.96098 -0.067489 -0.040793 0.025980 8.17222 8.38886 13.96098 -0.067489 0.040793 0.025980 0.05258 3.77426 3.40517 0.024664 0.027008 0.026157 8.11208 5.77674 3.40517 0.024664 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4.22283 -0.003589 0.038387 0.095635 14.86295 9.11241 4.22283 -0.003589 -0.038387 0.095635 5.54336 6.52127 9.84597 -0.066922 0.030299 0.022347 13.60286 3.02973 9.84597 -0.066922 -0.030299 0.022347 5.53150 7.85213 7.37204 -0.031766 0.014899 0.001962 13.59100 1.69887 7.37204 -0.031766 -0.014899 0.001962 6.93235 5.75833 9.79144 0.064806 -0.040569 0.010177 14.99185 3.79267 9.79144 0.064806 0.040569 0.010177 6.96628 8.57187 7.42648 -0.040808 0.009613 -0.034763 15.02578 0.97913 7.42648 -0.040808 -0.009613 -0.034763 9.38635 6.20205 12.16602 -0.014772 -0.014698 -0.017279 1.32685 3.34895 12.16602 -0.014772 0.014698 -0.017279 9.33181 8.24803 5.19969 0.010572 -0.031925 0.006437 1.27231 1.30297 5.19969 0.010572 0.031925 0.006437 9.32962 6.66529 5.48934 0.018779 0.025688 0.015596 1.27012 2.88571 5.48934 0.018779 -0.025688 0.015596 9.43920 7.76607 11.91861 0.004115 0.025090 -0.020590 1.37970 1.78493 11.91861 0.004115 -0.025090 -0.020590 7.21200 5.17895 6.77987 0.012151 0.001355 0.005150 15.27150 4.37205 6.77987 0.012151 -0.001355 0.005150 7.23143 9.09846 10.46475 -0.003535 0.010004 0.002855 15.29093 0.45254 10.46475 -0.003535 -0.010004 0.002855 6.82763 4.47906 5.41384 -0.014346 -0.007856 -0.000929 14.88713 5.07194 5.41384 -0.014346 0.007856 -0.000929 6.67226 0.37357 11.68162 -0.001109 0.002678 0.000295 14.73176 9.17743 11.68162 -0.001109 -0.002678 0.000295 ----------------------------------------------------------------------------------- total drift: 0.073140 0.000000 0.056197 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5399591714 eV energy without entropy= -647.5399591714 energy(sigma->0) = -647.53995917 d Force = 0.2111945E-02[ 0.193E-02, 0.230E-02] d Energy = 0.2068777E-02 0.432E-04 d Force =-0.1036304E+01[-0.104E+01,-0.104E+01] d Ewald =-0.1036304E+01-0.131E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002069 1 .order -0.002112 -0.002296 -0.001928 (g-gl).g = 0.152E-01 g.g = 0.161E-01 gl.gl = 0.496E-01 g(Force) = 0.161E-01 g(Stress)= 0.000E+00 ortho = 0.583E-03 gamma = 0.30756 trial = 0.14098 opt step = 0.56393 (harmonic = 0.87857) maximal distance =0.00426984 next E = -647.545045 (d E = -0.00715) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2554186E-02 (-0.9313932E-01) number of electron 480.0000004 magnetization augmentation part 17.5335291 magnetization free energy = -0.640129857362E+03 energy without entropy= -0.640129857362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1869499E-02 (-0.2173797E-02) number of electron 480.0000004 magnetization augmentation part 17.5331537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7979 0.7979 free energy = -0.640131726862E+03 energy without entropy= -0.640131726862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1364433E-03 (-0.3267271E-04) number of electron 480.0000004 magnetization augmentation part 17.5333871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4755 1.0673 1.8837 free energy = -0.640131590418E+03 energy without entropy= -0.640131590418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.6150475E-04 (-0.4117959E-04) number of electron 480.0000004 magnetization augmentation part 17.5333871 magnetization free energy = -0.640131528914E+03 energy without entropy= -0.640131528914E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1683 2 -40.1683 3 -39.4084 4 -39.4084 5 -38.6443 6 -38.6443 7 -42.4041 8 -42.4041 9 -43.3607 10 -43.3607 11 -42.2569 12 -42.2569 13 -97.3570 14 -97.3570 15 -97.6199 16 -97.6199 17 -96.1551 18 -96.1551 19 -97.5832 20 -97.5832 21 -96.2619 22 -96.2619 23 -97.4947 24 -97.4947 25 -96.3980 26 -96.3980 27 -97.3697 28 -97.3697 29 -97.4802 30 -97.4802 31 -78.6916 32 -78.6916 33 -78.8928 34 -78.8928 35 -78.7608 36 -78.7608 37 -78.3328 38 -78.3328 39 -79.4294 40 -79.4294 41 -77.9305 42 -77.9305 43 -80.2570 44 -80.2570 45 -79.2009 46 -79.2009 47 -79.3920 48 -79.3920 49 -78.1837 50 -78.1837 51 -79.8974 52 -79.8974 53 -78.5470 54 -78.5470 55 -79.1299 56 -79.1299 57 -78.5906 58 -78.5906 59 -79.4875 60 -79.4875 61 -78.1299 62 -78.1299 63 -79.1902 64 -79.1902 65 -78.2639 66 -78.2639 67 -42.1883 68 -42.1883 69 -42.1244 70 -42.1244 71 -42.3369 72 -42.3369 73 -42.3719 74 -42.3719 75 -42.3563 76 -42.3563 77 -41.3670 78 -41.3670 79 -42.1876 80 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ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 91517.42833 92774.29740************ 0.00000 0.00000 60.34223 Hartree 99234.64503 99691.14727-92076.07108 -0.00000 -0.00000 46.04871 E(xc) -2038.91362 -2033.17558 -2043.03405 -0.00000 0.00000 0.17569 Local ************************188476.21744 0.00000 -0.00000 -106.68105 n-local 79.19039 82.62086 77.96332 0.00000 -0.00000 -0.07257 augment -43.25646 -55.48476 -33.79271 -0.00000 -0.00000 0.11860 Kinetic 8305.31801 8082.74737 8471.30885 0.00000 -0.00000 -0.61810 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.40254 -8.21352 -8.07145 0.00000 0.00000 0.10531 ------------------------------------------------------------------------------------- Total -5.84860 -7.22795 -3.14463 0.00000 0.00000 -0.58118 in kB -2.34100 -2.89311 -1.25869 0.00000 0.00000 -0.23263 external pressure = -2.16 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now 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0.113E+02 -.688E+02 -.121E+03 -.123E+02 0.759E+02 0.123E+03 0.103E+01 -.702E+01 -.270E+01 0.262E-03 0.528E-03 0.751E-03 0.113E+02 0.688E+02 -.121E+03 -.123E+02 -.759E+02 0.123E+03 0.103E+01 0.702E+01 -.270E+01 0.262E-03 -.528E-03 0.751E-03 ----------------------------------------------------------------------------------------------- -.290E+02 0.195E-10 -.754E+02 0.602E-12 0.128E-12 -.462E-11 0.292E+02 0.000E+00 0.754E+02 0.270E-01 0.870E-11 0.124E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97582 2.32913 3.89765 -0.005335 -0.014129 0.013280 12.03532 7.22187 3.89765 -0.005335 0.014129 0.013280 1.22202 7.19223 6.57131 0.000485 -0.010751 -0.018717 9.28152 2.35877 6.57131 0.000485 0.010751 -0.018717 1.41794 7.17012 10.76719 -0.000376 0.003230 -0.007056 9.47744 2.38088 10.76719 -0.000376 -0.003230 -0.007056 4.08569 2.45364 8.61058 -0.011570 -0.002531 0.028889 12.14519 7.09736 8.61058 -0.011570 0.002531 0.028889 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----------------------------------------------------------------------------------- total drift: 0.153039 0.000000 0.139910 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5439644235 eV energy without entropy= -647.5439644235 energy(sigma->0) = -647.54396442 d Force = 0.3859119E-02[ 0.194E-02, 0.578E-02] d Energy = 0.4005252E-02-0.146E-03 d Force =-0.3098617E+01[-0.309E+01,-0.311E+01] d Ewald =-0.3098620E+01 0.336E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.8797891E-02 (-0.3762819E+00) number of electron 480.0000014 magnetization augmentation part 17.5298351 magnetization free energy = -0.640122792527E+03 energy without entropy= -0.640122792527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7810945E-02 (-0.9031545E-02) number of electron 480.0000014 magnetization augmentation part 17.5291884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8023 0.8023 free energy = -0.640130603473E+03 energy without entropy= -0.640130603473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5593926E-03 (-0.1317602E-03) number of electron 480.0000015 magnetization augmentation part 17.5295160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4706 1.0737 1.8676 free energy = -0.640130044080E+03 energy without entropy= -0.640130044080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2701123E-03 (-0.1658064E-03) number of electron 480.0000014 magnetization augmentation part 17.5299803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2981 2.0941 1.0719 0.7284 free energy = -0.640129773968E+03 energy without entropy= -0.640129773968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3158474E-04 (-0.3582375E-04) number of electron 480.0000014 magnetization augmentation part 17.5299803 magnetization free energy = -0.640129805553E+03 energy without entropy= -0.640129805553E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1612 2 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-------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 91527.26277 92779.07369************ 0.00000 -0.00000 61.94912 Hartree 99242.20343 99697.05742-92084.62497 -0.00000 -0.00000 46.93662 E(xc) -2038.85069 -2033.12460 -2042.96957 -0.00000 0.00000 0.17764 Local ************************188493.72948 -0.00000 -0.00000 -108.98885 n-local 79.26657 82.73189 78.00303 0.00000 -0.00000 -0.07660 augment -43.30723 -55.45823 -33.83500 -0.00000 -0.00000 0.10811 Kinetic 8304.69174 8083.00220 8470.85116 0.00000 -0.00000 -0.65135 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.41118 -8.22268 -8.08260 0.00000 0.00000 0.10986 ------------------------------------------------------------------------------------- Total -6.07708 -7.89085 -3.05336 0.00000 0.00000 -0.43544 in kB -2.43246 -3.15845 -1.22216 0.00000 0.00000 -0.17429 external pressure = -2.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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0.110E+02 -.687E+02 -.121E+03 -.120E+02 0.757E+02 0.124E+03 0.100E+01 -.699E+01 -.272E+01 0.113E-03 0.183E-02 0.127E-02 0.110E+02 0.687E+02 -.121E+03 -.120E+02 -.757E+02 0.124E+03 0.100E+01 0.699E+01 -.272E+01 0.113E-03 -.183E-02 0.127E-02 ----------------------------------------------------------------------------------------------- -.310E+02 0.530E-10 -.757E+02 0.279E-12 0.711E-13 0.469E-11 0.311E+02 0.000E+00 0.755E+02 -.858E-02 -.446E-11 0.246E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97385 2.32771 3.90030 0.006467 -0.009095 0.003284 12.03335 7.22329 3.90030 0.006467 0.009095 0.003284 1.22289 7.19065 6.56967 -0.000657 -0.004374 -0.013321 9.28239 2.36035 6.56967 -0.000657 0.004374 -0.013321 1.41814 7.17037 10.76584 -0.000297 0.002627 -0.004956 9.47764 2.38063 10.76584 -0.000297 -0.002627 -0.004956 4.08490 2.45349 8.61063 -0.007968 -0.011743 0.007248 12.14440 7.09751 8.61063 -0.007968 0.011743 0.007248 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----------------------------------------------------------------------------------- total drift: 0.136026 0.000000 0.049269 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5417618439 eV energy without entropy= -647.5417618439 energy(sigma->0) = -647.54176184 d Force =-0.2393143E-02[-0.866E-02, 0.387E-02] d Energy =-0.2202580E-02-0.191E-03 d Force =-0.6150760E+01[-0.612E+01,-0.618E+01] d Ewald =-0.6150788E+01 0.277E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.7210323E-03 (-0.1794573E+00) number of electron 480.0000008 magnetization augmentation part 17.5329406 magnetization free energy = -0.640129052936E+03 energy without entropy= -0.640129052936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3727647E-02 (-0.4231243E-02) number of electron 480.0000008 magnetization augmentation part 17.5335781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7761 0.7761 free energy = -0.640132780582E+03 energy without entropy= -0.640132780582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2667239E-03 (-0.6139777E-04) number of electron 480.0000008 magnetization augmentation part 17.5330088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 1.0961 1.7470 free energy = -0.640132513858E+03 energy without entropy= -0.640132513858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1102986E-03 (-0.7705733E-04) number of electron 480.0000008 magnetization augmentation part 17.5322510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2987 2.0436 1.0921 0.7604 free energy = -0.640132403560E+03 energy without entropy= -0.640132403560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1926516E-04 (-0.1638867E-04) number of electron 480.0000008 magnetization augmentation part 17.5322510 magnetization free energy = -0.640132422825E+03 energy without entropy= -0.640132422825E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1649 2 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0.112E+02 -.688E+02 -.121E+03 -.122E+02 0.758E+02 0.123E+03 0.102E+01 -.701E+01 -.271E+01 -.580E-04 -.105E-02 -.590E-03 0.112E+02 0.688E+02 -.121E+03 -.122E+02 -.758E+02 0.123E+03 0.102E+01 0.701E+01 -.271E+01 -.580E-04 0.105E-02 -.590E-03 ----------------------------------------------------------------------------------------------- -.296E+02 -.105E-11 -.755E+02 0.284E-13 0.199E-12 0.341E-12 0.297E+02 0.000E+00 0.756E+02 0.719E-02 0.593E-11 -.142E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97521 2.32869 3.89847 -0.001948 -0.012616 0.010779 12.03471 7.22231 3.89847 -0.001948 0.012616 0.010779 1.22229 7.19174 6.57080 0.000382 -0.008985 -0.018928 9.28179 2.35926 6.57080 0.000382 0.008985 -0.018928 1.41800 7.17020 10.76677 0.000815 0.003355 -0.005804 9.47750 2.38080 10.76677 0.000815 -0.003355 -0.005804 4.08545 2.45359 8.61059 -0.011262 -0.005763 0.021245 12.14495 7.09741 8.61059 -0.011262 0.005763 0.021245 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----------------------------------------------------------------------------------- total drift: 0.069376 0.000000 0.077577 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5447115277 eV energy without entropy= -647.5447115277 energy(sigma->0) = -647.54471153 d Force = 0.2871584E-02[-0.239E-03, 0.598E-02] d Energy = 0.2949684E-02-0.781E-04 d Force = 0.4243832E+01[ 0.426E+01, 0.423E+01] d Ewald = 0.4243842E+01-0.988E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2000379E-02 (-0.1116336E-01) number of electron 480.0000007 magnetization augmentation part 17.5318474 magnetization free energy = -0.640134403939E+03 energy without entropy= -0.640134403939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2293893E-03 (-0.2526631E-03) number of electron 480.0000007 magnetization augmentation part 17.5318853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7365 0.7365 free energy = -0.640134633328E+03 energy without entropy= -0.640134633328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1654633E-04 (-0.2931050E-05) number of electron 480.0000007 magnetization augmentation part 17.5318853 magnetization free energy = -0.640134616782E+03 energy without entropy= -0.640134616782E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1646 2 -40.1646 3 -39.4121 4 -39.4121 5 -38.6518 6 -38.6518 7 -42.4054 8 -42.4054 9 -43.3595 10 -43.3595 11 -42.2665 12 -42.2665 13 -97.3630 14 -97.3630 15 -97.6197 16 -97.6197 17 -96.1600 18 -96.1600 19 -97.5877 20 -97.5877 21 -96.2663 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1.27330 1.30226 5.20059 -0.003761 0.018934 0.001997 9.33144 6.66752 5.49217 -0.033004 0.069891 -0.002403 1.27194 2.88348 5.49217 -0.033004 -0.069891 -0.002403 9.43890 7.76607 11.91753 0.010553 0.020823 -0.020792 1.37940 1.78493 11.91753 0.010553 -0.020823 -0.020792 7.21440 5.17649 6.78171 0.031908 -0.003208 0.069863 15.27390 4.37451 6.78171 0.031908 0.003208 0.069863 7.23207 9.10091 10.46270 -0.003313 0.004111 -0.001982 15.29157 0.45009 10.46270 -0.003313 -0.004111 -0.001982 6.82711 4.47985 5.41610 -0.016244 0.012792 0.011007 14.88661 5.07115 5.41610 -0.016244 -0.012792 0.011007 6.67251 0.37342 11.68132 -0.001472 -0.016302 -0.012302 14.73201 9.17758 11.68132 -0.001472 0.016302 -0.012302 ----------------------------------------------------------------------------------- total drift: 0.095148 0.000000 0.077996 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5469019896 eV energy without entropy= -647.5469019896 energy(sigma->0) = -647.54690199 d Force = 0.2197939E-02[ 0.205E-02, 0.234E-02] d Energy = 0.2190462E-02 0.748E-05 d Force =-0.2161023E+01[-0.216E+01,-0.216E+01] d Ewald =-0.2161024E+01 0.732E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002190 1 .order -0.002198 -0.002341 -0.002055 (g-gl).g = 0.256E-01 g.g = 0.260E-01 gl.gl = 0.161E-01 g(Force) = 0.260E-01 g(Stress)= 0.000E+00 ortho = 0.409E-03 gamma = 1.58692 trial = 0.08772 opt step = 0.35089 (harmonic = 0.71623) maximal distance =0.00420797 next E = -647.554270 (d E = -0.00956) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2791514E-02 (-0.9956036E-01) number of electron 480.0000004 magnetization augmentation part 17.5305708 magnetization free energy = -0.640137424842E+03 energy without entropy= -0.640137424842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2030431E-02 (-0.2285506E-02) number of electron 480.0000004 magnetization augmentation part 17.5304338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7969 0.7969 free energy = -0.640139455273E+03 energy without entropy= -0.640139455273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1312416E-03 (-0.3264443E-04) number of electron 480.0000004 magnetization augmentation part 17.5307756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4911 1.0470 1.9351 free energy = -0.640139324032E+03 energy without entropy= -0.640139324032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4600112E-04 (-0.4235449E-04) number of electron 480.0000004 magnetization augmentation part 17.5307756 magnetization free energy = -0.640139278030E+03 energy without entropy= -0.640139278030E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1609 2 -40.1609 3 -39.4143 4 -39.4143 5 -38.6549 6 -38.6549 7 -42.4067 8 -42.4067 9 -43.3628 10 -43.3628 11 -42.2716 12 -42.2716 13 -97.3604 14 -97.3604 15 -97.6226 16 -97.6226 17 -96.1593 18 -96.1593 19 -97.5890 20 -97.5890 21 -96.2689 22 -96.2689 23 -97.4903 24 -97.4903 25 -96.4037 26 -96.4037 27 -97.3699 28 -97.3699 29 -97.4881 30 -97.4881 31 -78.6956 32 -78.6956 33 -78.8940 34 -78.8940 35 -78.7599 36 -78.7599 37 -78.3341 38 -78.3341 39 -79.4260 40 -79.4260 41 -77.9538 42 -77.9538 43 -80.2597 44 -80.2597 45 -79.2193 46 -79.2193 47 -79.3981 48 -79.3981 49 -78.1854 50 -78.1854 51 -79.8723 52 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2.00000 189 -5.3344 2.00000 190 -5.3024 2.00000 191 -5.3005 2.00000 192 -5.2907 2.00000 193 -5.2750 2.00000 194 -5.2530 2.00000 195 -5.2391 2.00000 196 -5.2355 2.00000 197 -5.2346 2.00000 198 -5.2199 2.00000 199 -5.2135 2.00000 200 -5.2037 2.00000 201 -5.1858 2.00000 202 -5.1784 2.00000 203 -5.1318 2.00000 204 -5.1094 2.00000 205 -5.0972 2.00000 206 -5.0931 2.00000 207 -5.0720 2.00000 208 -5.0504 2.00000 209 -5.0440 2.00000 210 -5.0363 2.00000 211 -5.0338 2.00000 212 -4.9956 2.00000 213 -4.9921 2.00000 214 -4.9828 2.00000 215 -4.9696 2.00000 216 -4.9618 2.00000 217 -4.9538 2.00000 218 -4.9369 2.00000 219 -4.8979 2.00000 220 -4.8831 2.00000 221 -4.8163 2.00000 222 -4.8092 2.00000 223 -4.3076 2.00000 224 -4.3055 2.00000 225 -4.2338 2.00000 226 -4.2036 2.00000 227 -4.1353 2.00000 228 -4.0906 2.00000 229 -4.0615 2.00000 230 -4.0350 2.00000 231 -4.0067 2.00000 232 -3.9908 2.00000 233 -3.9878 2.00000 234 -3.9610 2.00000 235 -3.9142 2.00000 236 -3.8453 2.00000 237 -3.8242 2.00000 238 -3.8148 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291 3.6377 0.00000 292 3.6751 0.00000 293 3.6905 0.00000 294 3.7253 0.00000 295 3.7611 0.00000 296 3.8067 0.00000 297 3.8631 0.00000 298 3.8696 0.00000 299 3.8821 0.00000 300 3.9293 0.00000 301 3.9511 0.00000 302 4.0378 0.00000 303 4.0637 0.00000 304 4.0724 0.00000 305 4.0887 0.00000 306 4.0900 0.00000 307 4.1143 0.00000 308 4.1384 0.00000 309 4.1498 0.00000 310 4.1693 0.00000 311 4.1799 0.00000 312 4.1989 0.00000 313 4.2209 0.00000 314 4.2902 0.00000 315 4.2973 0.00000 316 4.3103 0.00000 317 4.3666 0.00000 318 4.3717 0.00000 319 4.4122 0.00000 320 4.4473 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.8833 2.00000 2 -32.8833 2.00000 3 -32.1284 2.00000 4 -32.1284 2.00000 5 -31.3723 2.00000 6 -31.3723 2.00000 7 -24.9446 2.00000 8 -24.9446 2.00000 9 -24.4934 2.00000 10 -24.4933 2.00000 11 -24.1176 2.00000 12 -24.1172 2.00000 13 -24.0638 2.00000 14 -24.0632 2.00000 15 -23.9809 2.00000 16 -23.9808 2.00000 17 -23.9175 2.00000 18 -23.9175 2.00000 19 -23.7636 2.00000 20 -23.7636 2.00000 21 -23.6332 2.00000 22 -23.6331 2.00000 23 -23.5239 2.00000 24 -23.5238 2.00000 25 -23.4173 2.00000 26 -23.4172 2.00000 27 -23.2792 2.00000 28 -23.2773 2.00000 29 -23.2430 2.00000 30 -23.2413 2.00000 31 -23.1496 2.00000 32 -23.1494 2.00000 33 -22.9270 2.00000 34 -22.9262 2.00000 35 -22.8872 2.00000 36 -22.8863 2.00000 37 -22.7191 2.00000 38 -22.7189 2.00000 39 -22.6633 2.00000 40 -22.6632 2.00000 41 -22.4817 2.00000 42 -22.4816 2.00000 43 -17.2892 2.00000 44 -17.2839 2.00000 45 -17.2143 2.00000 46 -17.2065 2.00000 47 -17.1289 2.00000 48 -17.1128 2.00000 49 -17.0946 2.00000 50 -17.0752 2.00000 51 -16.9985 2.00000 52 -16.9835 2.00000 53 -16.9510 2.00000 54 -16.9357 2.00000 55 -16.4051 2.00000 56 -16.4050 2.00000 57 -16.2678 2.00000 58 -16.2671 2.00000 59 -16.2481 2.00000 60 -16.2464 2.00000 61 -16.0211 2.00000 62 -16.0195 2.00000 63 -15.8521 2.00000 64 -15.8515 2.00000 65 -15.7790 2.00000 66 -15.7773 2.00000 67 -15.6118 2.00000 68 -15.6113 2.00000 69 -15.5825 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4.22823 0.004801 0.002971 0.023305 14.86845 9.11012 4.22823 0.004801 -0.002971 0.023305 5.53914 6.52248 9.84893 -0.016801 -0.002938 0.003267 13.59864 3.02852 9.84893 -0.016801 0.002938 0.003267 5.52570 7.85727 7.37310 0.046022 0.042823 -0.068391 13.58520 1.69373 7.37310 0.046022 -0.042823 -0.068391 6.93400 5.75476 9.79221 0.000042 -0.002818 0.009316 14.99350 3.79624 9.79221 0.000042 0.002818 0.009316 6.96181 8.57520 7.42283 -0.019771 0.022220 -0.023680 15.02131 0.97580 7.42283 -0.019771 -0.022220 -0.023680 9.38659 6.20126 12.16345 -0.007818 -0.014141 -0.015428 1.32709 3.34974 12.16345 -0.007818 0.014141 -0.015428 9.33328 8.24888 5.20107 -0.011831 -0.013891 0.000535 1.27378 1.30212 5.20107 -0.011831 0.013891 0.000535 9.33197 6.66951 5.49356 -0.020149 0.038219 0.006273 1.27247 2.88149 5.49356 -0.020149 -0.038219 0.006273 9.43888 7.76632 11.91675 0.008302 0.012597 -0.019946 1.37938 1.78468 11.91675 0.008302 -0.012597 -0.019946 7.21601 5.17517 6.78349 0.017115 0.007715 0.040490 15.27551 4.37583 6.78349 0.017115 -0.007715 0.040490 7.23237 9.10220 10.46163 -0.006343 0.001787 0.001067 15.29187 0.44880 10.46163 -0.006343 -0.001787 0.001067 6.82668 4.48038 5.41737 -0.018381 0.012959 0.008852 14.88618 5.07062 5.41737 -0.018381 -0.012959 0.008852 6.67263 0.37312 11.68103 -0.004910 0.001644 -0.008921 14.73213 9.17788 11.68103 -0.004910 -0.001644 -0.008921 ----------------------------------------------------------------------------------- total drift: 0.137227 0.000000 0.072355 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5515531401 eV energy without entropy= -647.5515531401 energy(sigma->0) = -647.55155314 d Force = 0.4534709E-02[ 0.291E-02, 0.616E-02] d Energy = 0.4651150E-02-0.116E-03 d Force =-0.6469663E+01[-0.646E+01,-0.648E+01] d Ewald =-0.6469659E+01-0.480E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.6848815E-02 (-0.4031996E+00) number of electron 480.0000000 magnetization augmentation part 17.5279571 magnetization free energy = -0.640132475216E+03 energy without entropy= -0.640132475216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.8496939E-02 (-0.9496858E-02) number of electron 480.0000000 magnetization augmentation part 17.5277990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7933 0.7933 free energy = -0.640140972155E+03 energy without entropy= -0.640140972155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5531333E-03 (-0.1356474E-03) number of electron 480.0000000 magnetization augmentation part 17.5283409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4933 1.0396 1.9470 free energy = -0.640140419022E+03 energy without entropy= -0.640140419022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2210717E-03 (-0.1839745E-03) number of electron 480.0000000 magnetization augmentation part 17.5291140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2947 2.0525 1.0694 0.7622 free energy = -0.640140197950E+03 energy without entropy= -0.640140197950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2486839E-04 (-0.3476809E-04) number of electron 480.0000000 magnetization augmentation part 17.5291140 magnetization free energy = -0.640140222818E+03 energy without entropy= -0.640140222818E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1538 2 -40.1538 3 -39.4186 4 -39.4186 5 -38.6617 6 -38.6617 7 -42.4092 8 -42.4092 9 -43.3682 10 -43.3682 11 -42.2819 12 -42.2819 13 -97.3558 14 -97.3558 15 -97.6282 16 -97.6282 17 -96.1588 18 -96.1588 19 -97.5925 20 -97.5925 21 -96.2753 22 -96.2753 23 -97.4857 24 -97.4857 25 -96.4036 26 -96.4036 27 -97.3667 28 -97.3667 29 -97.4983 30 -97.4983 31 -78.7003 32 -78.7003 33 -78.8947 34 -78.8947 35 -78.7558 36 -78.7558 37 -78.3303 38 -78.3303 39 -79.4221 40 -79.4221 41 -77.9791 42 -77.9791 43 -80.2633 44 -80.2633 45 -79.2375 46 -79.2375 47 -79.4059 48 -79.4059 49 -78.1829 50 -78.1829 51 -79.8479 52 -79.8479 53 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-0.001484 10.52439 4.81135 4.87107 -0.006390 -0.008658 -0.001484 2.69450 0.09217 12.15168 -0.012359 0.006471 0.009711 10.75400 9.45883 12.15168 -0.012359 -0.006471 0.009711 6.92401 2.56581 4.37195 0.007931 0.027776 0.009461 14.98351 6.98519 4.37195 0.007931 -0.027776 0.009461 6.69169 2.40963 12.12857 0.007265 -0.010812 -0.002010 14.75119 7.14137 12.12857 0.007265 0.010812 -0.002010 0.23889 9.44240 8.62173 0.013099 -0.003717 -0.008597 8.29839 0.10860 8.62173 0.013099 0.003717 -0.008597 0.18033 4.95660 8.54068 0.001059 0.024007 0.003907 8.23983 4.59440 8.54068 0.001059 -0.024007 0.003907 2.04518 2.43881 8.43525 0.039275 0.039424 -0.017151 10.10468 7.11219 8.43525 0.039275 -0.039424 -0.017151 6.16816 2.31997 8.30107 -0.031975 0.048563 0.004600 14.22766 7.23103 8.30107 -0.031975 -0.048563 0.004600 4.09699 4.24192 7.57208 0.007783 -0.036827 -0.050813 12.15649 5.30908 7.57208 0.007783 0.036827 -0.050813 4.09416 0.61782 9.49501 -0.004295 0.038941 0.016953 12.15366 8.93318 9.49501 -0.004295 -0.038941 0.016953 4.23904 1.54045 6.62868 0.035117 -0.054665 -0.060534 12.29854 8.01055 6.62868 0.035117 0.054665 -0.060534 4.39133 3.40006 10.35326 0.014218 -0.002075 0.013583 12.45083 6.15094 10.35326 0.014218 0.002075 0.013583 7.29584 6.25304 3.19580 -0.156735 -0.129128 -0.030393 15.35534 3.29796 3.19580 -0.156735 0.129128 -0.030393 7.25316 8.08493 14.07441 0.029817 -0.000461 -0.066553 15.31266 1.46607 14.07441 0.029817 0.000461 -0.066553 4.74927 6.96373 4.51313 -0.021068 0.045295 -0.012168 12.80877 2.58727 4.51313 -0.021068 -0.045295 -0.012168 4.76842 7.31384 12.67333 0.018111 0.019336 0.004958 12.82792 2.23716 12.67333 0.018111 -0.019336 0.004958 6.66280 9.04574 3.96194 0.063048 -0.094501 -0.064793 14.72230 0.50526 3.96194 0.063048 0.094501 -0.064793 6.77825 5.29478 13.13102 -0.016808 0.025628 0.044279 14.83775 4.25622 13.13102 -0.016808 -0.025628 0.044279 6.27520 8.18979 6.80879 0.005252 0.040879 -0.022549 14.33470 1.36121 6.80879 0.005252 -0.040879 -0.022549 6.37943 6.36568 10.32751 0.018467 -0.010762 0.033394 14.43893 3.18532 10.32751 0.018467 0.010762 0.033394 8.76578 7.43947 5.25419 0.019126 0.028819 0.030711 0.70628 2.11153 5.25419 0.019126 -0.028819 0.030711 8.82506 6.98766 11.93344 -0.004900 0.025917 0.014898 0.76556 2.56334 11.93344 -0.004900 -0.025917 0.014898 6.84703 5.35509 5.88304 0.031399 -0.031868 0.042537 14.90653 4.19591 5.88304 0.031399 0.031868 0.042537 6.78730 9.00191 11.33047 0.014273 -0.013355 0.007232 14.84680 0.54909 11.33047 0.014273 0.013355 0.007232 9.53305 6.31760 8.55309 0.011246 0.005969 -0.005939 1.47355 3.23340 8.55309 0.011246 -0.005969 -0.005939 9.56222 7.90114 8.66547 -0.037284 0.052596 -0.000015 1.50272 1.64986 8.66547 -0.037284 -0.052596 -0.000015 6.71188 3.13186 8.45348 0.009480 -0.004920 0.006535 14.77138 6.41914 8.45348 0.009480 0.004920 0.006535 6.69898 1.56943 8.65783 0.022508 -0.029218 0.004761 14.75848 7.98157 8.65783 0.022508 0.029218 0.004761 11.63990 5.20589 6.73906 0.011536 0.011688 0.016826 3.58040 4.34511 6.73906 0.011536 -0.011688 0.016826 11.76259 9.02555 10.41331 -0.005891 0.010720 -0.001979 3.70309 0.52545 10.41331 -0.005891 -0.010720 -0.001979 4.07558 5.12765 8.00644 -0.007237 0.039872 0.002992 12.13508 4.42335 8.00644 -0.007237 -0.039872 0.002992 4.04009 9.27034 9.09991 -0.014358 -0.019021 0.001141 12.09959 0.28066 9.09991 -0.014358 0.019021 0.001141 11.84558 5.64493 10.96551 -0.045216 -0.028580 -0.001260 3.78608 3.90607 10.96551 -0.045216 0.028580 -0.001260 11.84160 8.81957 6.28939 0.016349 -0.034364 0.021412 3.78210 0.73143 6.28939 0.016349 0.034364 0.021412 5.12051 3.05780 10.93955 0.025501 -0.014279 -0.018026 13.18001 6.49320 10.93955 0.025501 0.014279 -0.018026 5.20516 1.39303 6.56227 -0.071787 -0.011701 0.006291 13.26466 8.15797 6.56227 -0.071787 0.011701 0.006291 0.11167 1.15213 13.96284 0.038556 0.000836 0.007565 8.17117 8.39887 13.96284 0.038556 -0.000836 0.007565 0.05726 3.78439 3.41198 0.055348 0.029599 0.038731 8.11676 5.76661 3.41198 0.055348 -0.029599 0.038731 6.66132 5.56733 2.90739 0.128757 0.133721 0.066647 14.72082 3.98367 2.90739 0.128757 -0.133721 0.066647 6.72128 8.87874 14.25709 -0.038683 0.037689 0.007340 14.78078 0.67226 14.25709 -0.038683 -0.037689 0.007340 12.21189 3.34416 4.72510 -0.006560 0.036705 0.003234 4.15239 6.20684 4.72510 -0.006560 -0.036705 0.003234 12.24716 1.44925 12.51636 0.002828 -0.007347 0.017574 4.18766 8.10175 12.51636 0.002828 0.007347 0.017574 4.16973 6.52012 12.64636 0.000190 0.006404 0.015298 12.22923 3.03088 12.64636 0.000190 -0.006404 0.015298 4.15195 7.75450 4.47362 0.027895 -0.038295 -0.006600 12.21145 1.79650 4.47362 0.027895 0.038295 -0.006600 6.39243 5.22824 14.01886 0.004326 0.005132 -0.028934 14.45193 4.32276 14.01886 0.004326 -0.005132 -0.028934 7.08718 8.95013 3.09052 -0.025280 0.032705 0.113464 15.14668 0.60087 3.09052 -0.025280 -0.032705 0.113464 6.75310 4.37225 12.75032 0.007139 -0.003939 -0.003337 14.81260 5.17875 12.75032 0.007139 0.003939 -0.003337 6.81258 0.44239 4.23265 0.020233 0.009111 -0.026579 14.87208 9.10861 4.23265 0.020233 -0.009111 -0.026579 5.53568 6.52351 9.85110 0.023300 -0.029727 -0.014010 13.59518 3.02749 9.85110 0.023300 0.029727 -0.014010 5.52318 7.86169 7.37229 -0.033343 0.005397 -0.006914 13.58268 1.68931 7.37229 -0.033343 -0.005397 -0.006914 6.93570 5.75196 9.79279 -0.060878 0.036255 0.014637 14.99520 3.79904 9.79279 -0.060878 -0.036255 0.014637 6.95850 8.57770 7.41991 -0.016959 0.027605 -0.011122 15.01800 0.97330 7.41991 -0.016959 -0.027605 -0.011122 9.38678 6.20026 12.16155 -0.021844 0.014838 -0.022625 1.32728 3.35074 12.16155 -0.021844 -0.014838 -0.022625 9.33425 8.24916 5.20203 -0.027719 -0.004230 -0.002120 1.27475 1.30184 5.20203 -0.027719 0.004230 -0.002120 9.33304 6.67347 5.49633 0.005928 -0.024603 0.023816 1.27354 2.87753 5.49633 0.005928 0.024603 0.023816 9.43882 7.76681 11.91520 0.004129 -0.004388 -0.019187 1.37932 1.78419 11.91520 0.004129 0.004388 -0.019187 7.21922 5.17254 6.78705 -0.013414 0.028551 -0.018407 15.27872 4.37846 6.78705 -0.013414 -0.028551 -0.018407 7.23297 9.10479 10.45947 -0.012651 -0.002869 0.008027 15.29247 0.44621 10.45947 -0.012651 0.002869 0.008027 6.82582 4.48144 5.41990 -0.022247 0.012866 0.004317 14.88532 5.06956 5.41990 -0.022247 -0.012866 0.004317 6.67286 0.37251 11.68046 -0.011737 0.036297 -0.003438 14.73236 9.17849 11.68046 -0.011737 -0.036297 -0.003438 ----------------------------------------------------------------------------------- total drift: 0.095508 0.000000 0.100758 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5524806033 eV energy without entropy= -647.5524806033 energy(sigma->0) = -647.55248060 d Force = 0.6509671E-03[-0.451E-02, 0.581E-02] d Energy = 0.9274633E-03-0.276E-03 d Force =-0.1287927E+02[-0.128E+02,-0.129E+02] d Ewald =-0.1287922E+02-0.529E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5168107E-03 (-0.7683559E-01) number of electron 480.0000002 magnetization augmentation part 17.5305739 magnetization free energy = -0.640139681139E+03 energy without entropy= -0.640139681139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1603044E-02 (-0.1767874E-02) number of electron 480.0000001 magnetization augmentation part 17.5306954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7619 0.7619 free energy = -0.640141284183E+03 energy without entropy= -0.640141284183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1054364E-03 (-0.2437271E-04) number of electron 480.0000001 magnetization augmentation part 17.5303068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4565 1.0595 1.8535 free energy = -0.640141178747E+03 energy without entropy= -0.640141178747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2925786E-04 (-0.3660918E-04) number of electron 480.0000001 magnetization augmentation part 17.5303068 magnetization free energy = -0.640141149489E+03 energy without entropy= -0.640141149489E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1559 2 -40.1559 3 -39.4175 4 -39.4175 5 -38.6609 6 -38.6609 7 -42.4090 8 -42.4090 9 -43.3663 10 -43.3663 11 -42.2799 12 -42.2799 13 -97.3583 14 -97.3583 15 -97.6258 16 -97.6258 17 -96.1613 18 -96.1613 19 -97.5923 20 -97.5923 21 -96.2747 22 -96.2747 23 -97.4873 24 -97.4873 25 -96.4063 26 -96.4063 27 -97.3686 28 -97.3686 29 -97.4947 30 -97.4947 31 -78.7011 32 -78.7011 33 -78.8938 34 -78.8938 35 -78.7556 36 -78.7556 37 -78.3299 38 -78.3299 39 -79.4243 40 -79.4243 41 -77.9724 42 -77.9724 43 -80.2609 44 -80.2609 45 -79.2338 46 -79.2338 47 -79.4040 48 -79.4040 49 -78.1851 50 -78.1851 51 -79.8526 52 -79.8526 53 -78.5600 54 -78.5600 55 -79.1276 56 -79.1276 57 -78.5679 58 -78.5679 59 -79.4923 60 -79.4923 61 -78.1409 62 -78.1409 63 -79.1927 64 -79.1927 65 -78.2769 66 -78.2769 67 -42.1920 68 -42.1920 69 -42.1485 70 -42.1485 71 -42.3453 72 -42.3453 73 -42.3858 74 -42.3858 75 -42.3455 76 -42.3455 77 -41.3670 78 -41.3670 79 -42.2001 80 -42.2001 81 -42.0005 82 -42.0005 83 -41.1201 84 -41.1201 85 -42.8506 86 -42.8506 87 -41.2297 88 -41.2297 89 -43.1341 90 -43.1341 91 -42.9313 92 -42.9313 93 -43.8700 94 -43.8700 95 -44.0870 96 -44.0870 97 -43.0937 98 -43.0937 99 -42.8375 100 -42.8375 101 -41.5405 102 -41.5405 103 -41.4461 104 -41.4461 105 -42.7262 106 -42.7262 107 -42.6313 108 -42.6313 109 -43.8439 110 -43.8439 111 -41.5933 112 -41.5933 113 -42.9589 114 -42.9589 115 -42.1749 116 -42.1749 117 -42.3546 118 -42.3546 119 -42.0656 120 -42.0656 121 -42.3586 122 -42.3586 123 -41.3826 124 -41.3826 125 -42.8494 126 -42.8494 127 -43.0183 128 -43.0183 129 -41.4894 130 -41.4894 131 -42.4744 132 -42.4744 133 -41.9053 134 -41.9053 135 -42.6735 136 -42.6735 137 -41.5836 138 -41.5836 E-fermi : -3.5104 XC(G=0): -3.6775 alpha+bet : -2.6498 Fermi energy: -3.5104009688 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8785 2.00000 2 -32.8785 2.00000 3 -32.1316 2.00000 4 -32.1316 2.00000 5 -31.3781 2.00000 6 -31.3781 2.00000 7 -24.9436 2.00000 8 -24.9435 2.00000 9 -24.4673 2.00000 10 -24.4671 2.00000 11 -24.1117 2.00000 12 -24.1093 2.00000 13 -24.0707 2.00000 14 -24.0683 2.00000 15 -23.9862 2.00000 16 -23.9855 2.00000 17 -23.9347 2.00000 18 -23.9347 2.00000 19 -23.7625 2.00000 20 -23.7618 2.00000 21 -23.6394 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2.00000 121 -9.2176 2.00000 122 -9.2147 2.00000 123 -9.2129 2.00000 124 -9.1813 2.00000 125 -9.1743 2.00000 126 -9.0481 2.00000 127 -8.7421 2.00000 128 -8.6807 2.00000 129 -8.6548 2.00000 130 -8.6135 2.00000 131 -8.5892 2.00000 132 -8.4683 2.00000 133 -8.3954 2.00000 134 -8.3798 2.00000 135 -8.3511 2.00000 136 -8.3478 2.00000 137 -8.3082 2.00000 138 -8.2435 2.00000 139 -8.1463 2.00000 140 -8.1434 2.00000 141 -8.0488 2.00000 142 -7.9507 2.00000 143 -7.9049 2.00000 144 -7.8342 2.00000 145 -7.8186 2.00000 146 -7.7689 2.00000 147 -7.7260 2.00000 148 -7.7247 2.00000 149 -7.6021 2.00000 150 -7.4568 2.00000 151 -7.2188 2.00000 152 -7.2011 2.00000 153 -6.7790 2.00000 154 -6.7631 2.00000 155 -6.5614 2.00000 156 -6.5454 2.00000 157 -6.4988 2.00000 158 -6.4922 2.00000 159 -6.4233 2.00000 160 -6.3858 2.00000 161 -6.2246 2.00000 162 -6.2086 2.00000 163 -6.1983 2.00000 164 -6.1837 2.00000 165 -6.1159 2.00000 166 -6.0953 2.00000 167 -6.0308 2.00000 168 -6.0273 2.00000 169 -5.8342 2.00000 170 -5.8162 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----------------------------------------------------------------------------------------------- -.320E+02 -.388E-10 -.758E+02 -.398E-12 -.156E-12 0.118E-11 0.321E+02 0.000E+00 0.758E+02 -.261E-01 0.138E-10 0.606E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97275 2.32657 3.90202 0.012733 -0.003630 -0.001388 12.03225 7.22443 3.90202 0.012733 0.003630 -0.001388 1.22336 7.18955 6.56821 -0.001412 0.001864 -0.010349 9.28286 2.36145 6.56821 -0.001412 -0.001864 -0.010349 1.41827 7.17060 10.76495 0.002495 0.001978 -0.005587 9.47777 2.38040 10.76495 0.002495 -0.001978 -0.005587 4.08414 2.45323 8.61132 0.000942 -0.019852 -0.009264 12.14364 7.09777 8.61132 0.000942 0.019852 -0.009264 6.71693 7.23588 5.07551 -0.003567 0.010245 0.005323 14.77643 2.31512 5.07551 -0.003567 -0.010245 0.005323 6.76983 7.13329 12.19018 0.001516 0.004202 -0.028527 14.82933 2.41771 12.19018 0.001516 -0.004202 -0.028527 11.91548 2.34540 8.46188 -0.013707 0.003934 -0.004314 3.85598 7.20560 8.46188 -0.013707 -0.003934 -0.004314 2.62346 9.27017 4.68547 -0.008795 -0.017642 -0.002941 10.68296 0.28083 4.68547 -0.008795 0.017642 -0.002941 2.74099 4.94978 12.37713 0.007466 0.001522 0.001977 10.80049 4.60122 12.37713 0.007466 -0.001522 0.001977 2.46536 4.74109 4.87090 -0.006486 0.004218 -0.000608 10.52486 4.80991 4.87090 -0.006486 -0.004218 -0.000608 2.69453 0.09173 12.15150 -0.011790 0.006760 0.010143 10.75403 9.45927 12.15150 -0.011790 -0.006760 0.010143 6.92404 2.56623 4.37306 0.008024 0.022765 0.005608 14.98354 6.98477 4.37306 0.008024 -0.022765 0.005608 6.69141 2.40925 12.12787 0.008549 -0.009940 0.000477 14.75091 7.14175 12.12787 0.008549 0.009940 0.000477 0.23901 9.44263 8.62378 0.011587 -0.005130 -0.013002 8.29851 0.10837 8.62378 0.011587 0.005130 -0.013002 0.18031 4.95707 8.54064 0.000936 0.021517 0.004703 8.23981 4.59393 8.54064 0.000936 -0.021517 0.004703 2.04541 2.43870 8.43632 0.028257 0.010945 -0.017964 10.10491 7.11230 8.43632 0.028257 -0.010945 -0.017964 6.16803 2.32065 8.30070 -0.017874 0.016970 0.013573 14.22753 7.23035 8.30070 -0.017874 -0.016970 0.013573 4.09816 4.24196 7.57238 0.009488 -0.016211 -0.027279 12.15766 5.30904 7.57238 0.009488 0.016211 -0.027279 4.09509 0.61839 9.49530 -0.004010 0.019612 -0.000015 12.15459 8.93261 9.49530 -0.004010 -0.019612 -0.000015 4.23858 1.54063 6.62767 0.016487 -0.032753 -0.045022 12.29808 8.01037 6.62767 0.016487 0.032753 -0.045022 4.39156 3.39999 10.35408 0.013669 0.001324 0.024374 12.45106 6.15101 10.35408 0.013669 -0.001324 0.024374 7.29393 6.25363 3.19384 -0.078271 -0.101409 0.002942 15.35343 3.29737 3.19384 -0.078271 0.101409 0.002942 7.25284 8.08482 14.07419 0.007601 -0.005520 -0.054415 15.31234 1.46618 14.07419 0.007601 0.005520 -0.054415 4.74884 6.96488 4.51327 -0.011781 0.003385 -0.008284 12.80834 2.58612 4.51327 -0.011781 -0.003385 -0.008284 4.76886 7.31353 12.67188 0.016876 -0.000315 0.012446 12.82836 2.23747 12.67188 0.016876 0.000315 0.012446 6.66256 9.04402 3.96269 0.047484 -0.056316 -0.033187 14.72206 0.50698 3.96269 0.047484 0.056316 -0.033187 6.77792 5.29441 13.13123 -0.008655 0.017912 0.025656 14.83742 4.25659 13.13123 -0.008655 -0.017912 0.025656 6.27779 8.18796 6.80904 -0.050156 0.024506 0.005934 14.33729 1.36304 6.80904 -0.050156 -0.024506 0.005934 6.37977 6.36597 10.32848 0.011846 -0.014584 0.016483 14.43927 3.18503 10.32848 0.011846 0.014584 0.016483 8.76609 7.43885 5.25198 0.027000 0.009578 0.036184 0.70659 2.11215 5.25198 0.027000 -0.009578 0.036184 8.82489 6.98786 11.93520 -0.005546 0.028696 0.007441 0.76539 2.56314 11.93520 -0.005546 -0.028696 0.007441 6.84854 5.35508 5.88106 0.011527 -0.017112 0.014700 14.90804 4.19592 5.88106 0.011527 0.017112 0.014700 6.78895 9.00136 11.33233 -0.003622 0.002823 0.004135 14.84845 0.54964 11.33233 -0.003622 -0.002823 0.004135 9.53328 6.31789 8.55303 0.004917 -0.001230 -0.003702 1.47378 3.23311 8.55303 0.004917 0.001230 -0.003702 9.56204 7.90188 8.66650 -0.020737 0.026733 -0.007447 1.50254 1.64912 8.66650 -0.020737 -0.026733 -0.007447 6.71218 3.13216 8.45324 0.012365 -0.000960 0.007610 14.77168 6.41884 8.45324 0.012365 0.000960 0.007610 6.69864 1.56932 8.65782 0.010312 -0.008833 -0.003740 14.75814 7.98168 8.65782 0.010312 0.008833 -0.003740 11.64017 5.20580 6.74046 0.002851 0.010335 -0.000182 3.58067 4.34520 6.74046 0.002851 -0.010335 -0.000182 11.76231 9.02663 10.41254 -0.009663 0.002951 0.014305 3.70281 0.52437 10.41254 -0.009663 -0.002951 0.014305 4.07600 5.12799 8.00738 -0.006592 0.021064 -0.004820 12.13550 4.42301 8.00738 -0.006592 -0.021064 -0.004820 4.04036 9.27086 9.09963 -0.010987 -0.007749 0.001462 12.09986 0.28014 9.09963 -0.010987 0.007749 0.001462 11.84436 5.64448 10.96568 -0.019951 -0.011201 -0.010736 3.78486 3.90652 10.96568 -0.019951 0.011201 -0.010736 11.84239 8.82001 6.28999 0.005809 -0.014681 0.011664 3.78289 0.73099 6.28999 0.005809 0.014681 0.011664 5.12140 3.05681 10.94009 0.001574 -0.000131 -0.025721 13.18090 6.49419 10.94009 0.001574 0.000131 -0.025721 5.20434 1.39457 6.56281 -0.041022 -0.017414 0.001592 13.26384 8.15643 6.56281 -0.041022 0.017414 0.001592 0.11169 1.15412 13.96247 0.040016 -0.016268 0.009694 8.17119 8.39688 13.96247 0.040016 0.016268 0.009694 0.05669 3.78273 3.41077 0.022729 0.013269 0.029669 8.11619 5.76827 3.41077 0.022729 -0.013269 0.029669 6.66093 5.56802 2.90635 0.089269 0.088500 0.049250 14.72043 3.98298 2.90635 0.089269 -0.088500 0.049250 6.71947 8.87768 14.25827 -0.013545 0.029553 0.001833 14.77897 0.67332 14.25827 -0.013545 -0.029553 0.001833 12.21143 3.34372 4.72530 0.004275 0.013471 -0.002586 4.15193 6.20728 4.72530 0.004275 -0.013471 -0.002586 12.24720 1.44998 12.51580 -0.001822 -0.016424 0.015914 4.18770 8.10102 12.51580 -0.001822 0.016424 0.015914 4.17019 6.51955 12.64641 0.005180 0.012742 0.014518 12.22969 3.03145 12.64641 0.005180 -0.012742 0.014518 4.15266 7.75575 4.47337 0.007582 -0.023977 -0.005537 12.21216 1.79525 4.47337 0.007582 0.023977 -0.005537 6.39279 5.22774 14.01901 -0.000524 0.005572 -0.016201 14.45229 4.32326 14.01901 -0.000524 -0.005572 -0.016201 7.08443 8.95171 3.09090 -0.002905 0.007916 0.059767 15.14393 0.59929 3.09090 -0.002905 -0.007916 0.059767 6.75280 4.37182 12.75047 0.007819 0.001426 -0.001531 14.81230 5.17918 12.75047 0.007819 -0.001426 -0.001531 6.81099 0.44173 4.23072 0.013716 0.006868 -0.004975 14.87049 9.10927 4.23072 0.013716 -0.006868 -0.004975 5.53719 6.52306 9.85015 0.004507 -0.017950 -0.007922 13.59669 3.02794 9.85015 0.004507 0.017950 -0.007922 5.52428 7.85976 7.37264 0.002448 0.022906 -0.034430 13.58378 1.69124 7.37264 0.002448 -0.022906 -0.034430 6.93495 5.75318 9.79254 -0.033247 0.018474 0.011124 14.99445 3.79782 9.79254 -0.033247 -0.018474 0.011124 6.95994 8.57661 7.42118 -0.018760 0.025545 -0.016722 15.01944 0.97439 7.42118 -0.018760 -0.025545 -0.016722 9.38670 6.20069 12.16238 -0.015228 0.002129 -0.019845 1.32720 3.35031 12.16238 -0.015228 -0.002129 -0.019845 9.33383 8.24904 5.20161 -0.020569 -0.008403 -0.000158 1.27433 1.30196 5.20161 -0.020569 0.008403 -0.000158 9.33258 6.67174 5.49512 -0.005271 0.003583 0.017059 1.27308 2.87926 5.49512 -0.005271 -0.003583 0.017059 9.43885 7.76660 11.91588 0.006765 0.002985 -0.020098 1.37935 1.78440 11.91588 0.006765 -0.002985 -0.020098 7.21782 5.17369 6.78550 -0.000492 0.019551 0.007156 15.27732 4.37731 6.78550 -0.000492 -0.019551 0.007156 7.23271 9.10366 10.46041 -0.009832 -0.000607 0.003706 15.29221 0.44734 10.46041 -0.009832 0.000607 0.003706 6.82620 4.48098 5.41880 -0.020652 0.011740 0.006349 14.88570 5.07002 5.41880 -0.020652 -0.011740 0.006349 6.67276 0.37278 11.68071 -0.009144 0.022039 -0.006274 14.73226 9.17822 11.68071 -0.009144 -0.022039 -0.006274 ----------------------------------------------------------------------------------- total drift: 0.047637 -0.000000 0.061214 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5534142670 eV energy without entropy= -647.5534142670 energy(sigma->0) = -647.55341427 d Force = 0.7612459E-03[-0.448E-03, 0.197E-02] d Energy = 0.9336637E-03-0.172E-03 d Force = 0.5617468E+01[ 0.563E+01, 0.561E+01] d Ewald = 0.5617464E+01 0.393E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.7676078E-04 (-0.2583279E-02) number of electron 480.0000001 magnetization augmentation part 17.5295007 magnetization free energy = -0.640141101986E+03 energy without entropy= -0.640141101986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5652419E-04 (-0.5892349E-04) number of electron 480.0000001 magnetization augmentation part 17.5295007 magnetization free energy = -0.640141158510E+03 energy without entropy= -0.640141158510E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1558 2 -40.1558 3 -39.4175 4 -39.4175 5 -38.6608 6 -38.6608 7 -42.4090 8 -42.4090 9 -43.3663 10 -43.3663 11 -42.2800 12 -42.2800 13 -97.3583 14 -97.3583 15 -97.6261 16 -97.6261 17 -96.1609 18 -96.1609 19 -97.5924 20 -97.5924 21 -96.2748 22 -96.2748 23 -97.4871 24 -97.4871 25 -96.4058 26 -96.4058 27 -97.3685 28 -97.3685 29 -97.4951 30 -97.4951 31 -78.7008 32 -78.7008 33 -78.8944 34 -78.8944 35 -78.7565 36 -78.7565 37 -78.3309 38 -78.3309 39 -79.4234 40 -79.4234 41 -77.9729 42 -77.9729 43 -80.2615 44 -80.2615 45 -79.2340 46 -79.2340 47 -79.4036 48 -79.4036 49 -78.1851 50 -78.1851 51 -79.8527 52 -79.8527 53 -78.5588 54 -78.5588 55 -79.1274 56 -79.1274 57 -78.5690 58 -78.5690 59 -79.4922 60 -79.4922 61 -78.1407 62 -78.1407 63 -79.1928 64 -79.1928 65 -78.2781 66 -78.2781 67 -42.1916 68 -42.1916 69 -42.1504 70 -42.1504 71 -42.3453 72 -42.3453 73 -42.3876 74 -42.3876 75 -42.3449 76 -42.3449 77 -41.3665 78 -41.3665 79 -42.2017 80 -42.2017 81 -42.0017 82 -42.0017 83 -41.1221 84 -41.1221 85 -42.8491 86 -42.8491 87 -41.2312 88 -41.2312 89 -43.1326 90 -43.1326 91 -42.9311 92 -42.9311 93 -43.8726 94 -43.8726 95 -44.0830 96 -44.0830 97 -43.0947 98 -43.0947 99 -42.8391 100 -42.8391 101 -41.5401 102 -41.5401 103 -41.4464 104 -41.4464 105 -42.7244 106 -42.7244 107 -42.6303 108 -42.6303 109 -43.8411 110 -43.8411 111 -41.5933 112 -41.5933 113 -42.9591 114 -42.9591 115 -42.1746 116 -42.1746 117 -42.3581 118 -42.3581 119 -42.0643 120 -42.0643 121 -42.3588 122 -42.3588 123 -41.3816 124 -41.3816 125 -42.8493 126 -42.8493 127 -43.0201 128 -43.0201 129 -41.4889 130 -41.4889 131 -42.4727 132 -42.4727 133 -41.9055 134 -41.9055 135 -42.6734 136 -42.6734 137 -41.5846 138 -41.5846 E-fermi : -3.5107 XC(G=0): -3.6772 alpha+bet : -2.6498 Fermi energy: -3.5106838358 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8784 2.00000 2 -32.8784 2.00000 3 -32.1316 2.00000 4 -32.1316 2.00000 5 -31.3781 2.00000 6 -31.3781 2.00000 7 -24.9435 2.00000 8 -24.9434 2.00000 9 -24.4657 2.00000 10 -24.4655 2.00000 11 -24.1106 2.00000 12 -24.1081 2.00000 13 -24.0713 2.00000 14 -24.0686 2.00000 15 -23.9860 2.00000 16 -23.9854 2.00000 17 -23.9355 2.00000 18 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0.733E-03 0.456E-03 0.741E-03 ----------------------------------------------------------------------------------------------- -.322E+02 0.233E-10 -.758E+02 0.149E-12 0.128E-12 0.119E-11 0.323E+02 0.000E+00 0.759E+02 0.948E-01 -.198E-10 0.407E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97259 2.32643 3.90225 0.013443 -0.003258 -0.003222 12.03209 7.22457 3.90225 0.013443 0.003258 -0.003222 1.22343 7.18940 6.56804 -0.001693 0.002049 -0.010748 9.28293 2.36160 6.56804 -0.001693 -0.002049 -0.010748 1.41828 7.17063 10.76483 0.002153 0.001988 -0.005915 9.47778 2.38037 10.76483 0.002153 -0.001988 -0.005915 4.08405 2.45320 8.61137 0.001019 -0.020621 -0.010775 12.14355 7.09780 8.61137 0.001019 0.020621 -0.010775 6.71706 7.23567 5.07571 -0.005682 0.012926 0.004306 14.77656 2.31533 5.07571 -0.005682 -0.012926 0.004306 6.76992 7.13339 12.19035 0.000101 0.003172 -0.033597 14.82942 2.41761 12.19035 0.000101 -0.003172 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0.026129 -0.005784 6.39273 5.22783 14.01898 0.000040 0.005382 -0.018268 14.45223 4.32317 14.01898 0.000040 -0.005382 -0.018268 7.08494 8.95142 3.09083 -0.007536 0.012170 0.069656 15.14444 0.59958 3.09083 -0.007536 -0.012170 0.069656 6.75285 4.37190 12.75044 0.007167 0.000675 -0.001788 14.81235 5.17910 12.75044 0.007167 -0.000675 -0.001788 6.81129 0.44185 4.23108 0.014513 0.007076 -0.008938 14.87079 9.10915 4.23108 0.014513 -0.007076 -0.008938 5.53691 6.52314 9.85033 0.007854 -0.020173 -0.008865 13.59641 3.02786 9.85033 0.007854 0.020173 -0.008865 5.52408 7.86012 7.37258 -0.003596 0.019420 -0.029817 13.58358 1.69088 7.37258 -0.003596 -0.019420 -0.029817 6.93509 5.75296 9.79258 -0.038662 0.021725 0.011918 14.99459 3.79804 9.79258 -0.038662 -0.021725 0.011918 6.95967 8.57681 7.42094 -0.018398 0.025478 -0.015800 15.01917 0.97419 7.42094 -0.018398 -0.025478 -0.015800 9.38671 6.20061 12.16223 -0.016751 0.004359 -0.019992 1.32721 3.35039 12.16223 -0.016751 -0.004359 -0.019992 9.33391 8.24906 5.20169 -0.022409 -0.007990 -0.001041 1.27441 1.30194 5.20169 -0.022409 0.007990 -0.001041 9.33266 6.67206 5.49535 -0.003955 -0.001413 0.017680 1.27316 2.87894 5.49535 -0.003955 0.001413 0.017680 9.43884 7.76664 11.91575 0.005927 0.001831 -0.019616 1.37934 1.78436 11.91575 0.005927 -0.001831 -0.019616 7.21808 5.17348 6.78579 -0.002899 0.021321 0.002219 15.27758 4.37752 6.78579 -0.002899 -0.021321 0.002219 7.23276 9.10387 10.46024 -0.010123 -0.001008 0.004859 15.29226 0.44713 10.46024 -0.010123 0.001008 0.004859 6.82613 4.48106 5.41900 -0.021049 0.011757 0.005535 14.88563 5.06994 5.41900 -0.021049 -0.011757 0.005535 6.67278 0.37273 11.68066 -0.009590 0.024797 -0.005399 14.73228 9.17827 11.68066 -0.009590 -0.024797 -0.005399 ----------------------------------------------------------------------------------- total drift: 0.113849 0.000000 0.076790 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5534219184 eV energy without entropy= -647.5534219184 energy(sigma->0) = -647.55342192 d Force = 0.1476753E-04[-0.534E-04, 0.829E-04] d Energy = 0.7651345E-05 0.712E-05 d Force =-0.1041511E+01[-0.104E+01,-0.104E+01] d Ewald =-0.1041511E+01 0.319E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1001361E-02 (-0.2189205E-01) number of electron 480.0000002 magnetization augmentation part 17.5311514 magnetization free energy = -0.640142103347E+03 energy without entropy= -0.640142103347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4422750E-03 (-0.5239840E-03) number of electron 480.0000002 magnetization augmentation part 17.5307122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8055 0.8055 free energy = -0.640142545622E+03 energy without entropy= -0.640142545622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.3321503E-04 (-0.6770819E-05) number of electron 480.0000002 magnetization augmentation part 17.5307122 magnetization free energy = -0.640142512407E+03 energy without entropy= -0.640142512407E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1551 2 -40.1551 3 -39.4180 4 -39.4180 5 -38.6617 6 -38.6617 7 -42.4095 8 -42.4095 9 -43.3681 10 -43.3681 11 -42.2807 12 -42.2807 13 -97.3583 14 -97.3583 15 -97.6261 16 -97.6261 17 -96.1604 18 -96.1604 19 -97.5933 20 -97.5933 21 -96.2762 22 -96.2762 23 -97.4870 24 -97.4870 25 -96.4052 26 -96.4052 27 -97.3692 28 -97.3692 29 -97.4967 30 -97.4967 31 -78.7014 32 -78.7014 33 -78.8938 34 -78.8938 35 -78.7552 36 -78.7552 37 -78.3304 38 -78.3304 39 -79.4252 40 -79.4252 41 -77.9764 42 -77.9764 43 -80.2627 44 -80.2627 45 -79.2355 46 -79.2355 47 -79.4054 48 -79.4054 49 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0.001 0.003 0.002 -0.000 0.003 -0.014 0.009 -0.114 0.013 -0.008 0.101 0.001 0.000 -0.001 0.002 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1229372 Edisp (eV): -7.41245 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 91547.99805 92797.59406************ -0.00000 0.00000 61.95078 Hartree 99259.61648 99713.54194-92103.84361 -0.00000 -0.00000 47.51714 E(xc) -2038.84881 -2033.13485 -2042.97272 0.00000 -0.00000 0.18284 Local ************************188535.19021 -0.00000 0.00000 -109.80022 n-local 79.17960 82.53451 77.94235 0.00000 0.00000 -0.04510 augment -43.37281 -55.47628 -33.74361 0.00000 -0.00000 0.13149 Kinetic 8304.06714 8083.19058 8471.55981 0.00000 -0.00000 -0.62125 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.41701 -8.22766 -8.08863 0.00000 0.00000 0.10977 ------------------------------------------------------------------------------------- Total -5.96655 -7.26244 -3.70875 0.00000 0.00000 -0.57456 in kB -2.38822 -2.90692 -1.48449 0.00000 0.00000 -0.22998 external pressure = -2.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.358E+01 -.684E+00 0.708E+01 0.220E-02 -.124E-05 0.683E-03 -.332E+02 0.100E+02 0.497E+01 0.368E+02 -.107E+02 -.121E+02 -.358E+01 0.684E+00 0.708E+01 0.220E-02 0.124E-05 0.683E-03 0.259E+01 0.667E+02 0.116E+03 -.286E+01 -.736E+02 -.120E+03 0.247E+00 0.685E+01 0.372E+01 0.940E-03 0.120E-02 -.855E-03 0.259E+01 -.667E+02 0.116E+03 -.286E+01 0.736E+02 -.120E+03 0.247E+00 -.685E+01 0.372E+01 0.940E-03 -.120E-02 -.855E-03 0.107E+02 -.688E+02 -.121E+03 -.117E+02 0.759E+02 0.124E+03 0.985E+00 -.704E+01 -.277E+01 0.136E-02 -.724E-03 0.104E-02 0.107E+02 0.688E+02 -.121E+03 -.117E+02 -.759E+02 0.124E+03 0.985E+00 0.704E+01 -.277E+01 0.136E-02 0.724E-03 0.104E-02 ----------------------------------------------------------------------------------------------- -.327E+02 0.362E-10 -.760E+02 -.817E-13 -.142E-12 -.966E-12 0.326E+02 0.000E+00 0.759E+02 0.176E+00 -.198E-10 0.199E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97232 2.32604 3.90281 0.015901 -0.001153 -0.004328 12.03182 7.22496 3.90281 0.015901 0.001153 -0.004328 1.22360 7.18906 6.56751 -0.000992 0.002233 -0.011587 9.28310 2.36194 6.56751 -0.000992 -0.002233 -0.011587 1.41835 7.17072 10.76447 0.003295 0.001451 -0.005423 9.47785 2.38028 10.76447 0.003295 -0.001451 -0.005423 4.08384 2.45293 8.61138 0.003761 -0.018651 -0.014273 12.14334 7.09807 8.61138 0.003761 0.018651 -0.014273 6.71735 7.23525 5.07628 -0.009330 0.016273 0.002980 14.77685 2.31575 5.07628 -0.009330 -0.016273 0.002980 6.77014 7.13367 12.19043 -0.001511 0.002937 -0.037136 14.82964 2.41733 12.19043 -0.001511 -0.002937 -0.037136 11.91560 2.34534 8.46110 -0.017020 0.004963 -0.001030 3.85610 7.20566 8.46110 -0.017020 -0.004963 -0.001030 2.62283 9.27105 4.68444 -0.007548 -0.022443 -0.000845 10.68233 0.27995 4.68444 -0.007548 0.022443 -0.000845 2.74162 4.95026 12.37812 0.004066 -0.000914 -0.002327 10.80112 4.60074 12.37812 0.004066 0.000914 -0.002327 2.46500 4.74023 4.87100 -0.006681 0.006738 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-0.018131 0.010135 4.23907 1.54018 6.62783 0.005688 -0.018123 -0.042435 12.29857 8.01082 6.62783 0.005688 0.018123 -0.042435 4.39155 3.40002 10.35382 0.001837 0.002829 0.009054 12.45105 6.15098 10.35382 0.001837 -0.002829 0.009054 7.29426 6.25219 3.19506 -0.013983 -0.043415 0.028265 15.35376 3.29881 3.19506 -0.013983 0.043415 0.028265 7.25317 8.08485 14.07377 0.021458 0.026243 -0.053715 15.31267 1.46615 14.07377 0.021458 -0.026243 -0.053715 4.74898 6.96425 4.51309 -0.008711 0.007959 -0.009633 12.80848 2.58675 4.51309 -0.008711 -0.007959 -0.009633 4.76874 7.31373 12.67288 0.010696 0.020361 0.003234 12.82824 2.23727 12.67288 0.010696 -0.020361 0.003234 6.66322 9.04446 3.96182 0.039419 -0.049058 0.004608 14.72272 0.50654 3.96182 0.039419 0.049058 0.004608 6.77802 5.29483 13.13139 -0.002681 0.010470 0.010348 14.83752 4.25617 13.13139 -0.002681 -0.010470 0.010348 6.27570 8.18938 6.80887 -0.000483 0.038778 -0.018929 14.33520 1.36162 6.80887 -0.000483 -0.038778 -0.018929 6.37969 6.36563 10.32806 -0.002929 -0.001260 0.031539 14.43919 3.18537 10.32806 -0.002929 0.001260 0.031539 8.76615 7.43938 5.25373 0.003167 0.011341 0.029169 0.70665 2.11162 5.25373 0.003167 -0.011341 0.029169 8.82495 6.98801 11.93416 -0.005088 0.019771 0.010976 0.76545 2.56299 11.93416 -0.005088 -0.019771 0.010976 6.84773 5.35490 5.88254 0.016726 -0.010784 0.031554 14.90723 4.19610 5.88254 0.016726 0.010784 0.031554 6.78792 9.00170 11.33118 0.009549 0.001071 0.008914 14.84742 0.54930 11.33118 0.009549 -0.001071 0.008914 9.53319 6.31770 8.55303 0.010940 0.003876 -0.005498 1.47369 3.23330 8.55303 0.010940 -0.003876 -0.005498 9.56192 7.90171 8.66576 -0.014939 0.021417 -0.009526 1.50242 1.64929 8.66576 -0.014939 -0.021417 -0.009526 6.71210 3.13195 8.45347 0.011371 0.000396 0.007039 14.77160 6.41905 8.45347 0.011371 -0.000396 0.007039 6.69898 1.56927 8.65780 0.008436 -0.009424 -0.004592 14.75848 7.98173 8.65780 0.008436 0.009424 -0.004592 11.64004 5.20596 6.73957 0.003154 0.010682 0.002430 3.58054 4.34504 6.73957 0.003154 -0.010682 0.002430 11.76240 9.02597 10.41316 -0.006123 0.006229 0.001196 3.70290 0.52503 10.41316 -0.006123 -0.006229 0.001196 4.07565 5.12801 8.00673 -0.006484 0.014212 -0.008743 12.13515 4.42299 8.00673 -0.006484 -0.014212 -0.008743 4.04006 9.27043 9.09983 -0.012146 -0.003358 0.005644 12.09956 0.28057 9.09983 -0.012146 0.003358 0.005644 11.84490 5.64463 10.96548 -0.031284 -0.019180 -0.004644 3.78540 3.90637 10.96548 -0.031284 0.019180 -0.004644 11.84195 8.81954 6.28973 0.003364 -0.007973 0.009562 3.78245 0.73146 6.28973 0.003364 0.007973 0.009562 5.12087 3.05743 10.93949 0.023536 -0.011740 -0.011346 13.18037 6.49357 10.93949 0.023536 0.011740 -0.011346 5.20440 1.39340 6.56248 -0.030883 -0.019436 0.001262 13.26390 8.15760 6.56248 -0.030883 0.019436 0.001262 0.11207 1.15269 13.96280 0.027278 -0.001399 0.008652 8.17157 8.39831 13.96280 0.027278 0.001399 0.008652 0.05734 3.78398 3.41187 0.014562 0.010519 0.026820 8.11684 5.76702 3.41187 0.014562 -0.010519 0.026820 6.66215 5.56854 2.90755 0.030893 0.023643 0.021311 14.72165 3.98246 2.90755 0.030893 -0.023643 0.021311 6.72046 8.87869 14.25753 -0.014880 0.012330 0.000114 14.77996 0.67231 14.25753 -0.014880 -0.012330 0.000114 12.21175 3.34418 4.72515 0.000180 0.022387 -0.000348 4.15225 6.20682 4.72515 0.000180 -0.022387 -0.000348 12.24716 1.44936 12.51632 0.006102 -0.004238 0.017708 4.18766 8.10164 12.51632 0.006102 0.004238 0.017708 4.16993 6.52004 12.64652 0.001961 0.007567 0.014600 12.22943 3.03096 12.64652 0.001961 -0.007567 0.014600 4.15230 7.75467 4.47348 0.009139 -0.018995 -0.006925 12.21180 1.79633 4.47348 0.009139 0.018995 -0.006925 6.39256 5.22812 14.01873 -0.006269 0.003921 -0.004203 14.45206 4.32288 14.01873 -0.006269 -0.003921 -0.004203 7.08615 8.95080 3.09135 0.009087 0.015737 0.037821 15.14565 0.60020 3.09135 0.009087 -0.015737 0.037821 6.75307 4.37211 12.75035 0.007192 0.008018 0.002015 14.81257 5.17889 12.75035 0.007192 -0.008018 0.002015 6.81218 0.44224 4.23190 0.012754 -0.017051 -0.024969 14.87168 9.10876 4.23190 0.012754 0.017051 -0.024969 5.53629 6.52315 9.85069 0.021058 -0.025018 -0.006719 13.59579 3.02785 9.85069 0.021058 0.025018 -0.006719 5.52353 7.86121 7.37211 -0.030516 0.006886 -0.007858 13.58303 1.68979 7.37211 -0.030516 -0.006886 -0.007858 6.93505 5.75260 9.79282 -0.037490 0.016914 0.004222 14.99455 3.79840 9.79282 -0.037490 -0.016914 0.004222 6.95881 8.57758 7.42019 -0.020030 0.025076 -0.013835 15.01831 0.97342 7.42019 -0.020030 -0.025076 -0.013835 9.38659 6.20045 12.16164 -0.020475 0.012379 -0.021529 1.32709 3.35055 12.16164 -0.020475 -0.012379 -0.021529 9.33388 8.24904 5.20188 -0.014174 0.006185 -0.002155 1.27438 1.30196 5.20188 -0.014174 -0.006185 -0.002155 9.33284 6.67285 5.49609 0.005336 -0.015626 0.021906 1.27334 2.87815 5.49609 0.005336 0.015626 0.021906 9.43889 7.76676 11.91524 0.007293 0.002077 -0.018763 1.37939 1.78424 11.91524 0.007293 -0.002077 -0.018763 7.21871 5.17315 6.78654 -0.004867 0.020765 -0.001183 15.27821 4.37785 6.78654 -0.004867 -0.020765 -0.001183 7.23278 9.10439 10.45985 -0.010431 -0.001825 0.004769 15.29228 0.44661 10.45985 -0.010431 0.001825 0.004769 6.82574 4.48140 5.41958 -0.020671 0.004335 0.003247 14.88524 5.06960 5.41958 -0.020671 -0.004335 0.003247 6.67273 0.37285 11.68049 -0.009672 0.024077 -0.006313 14.73223 9.17815 11.68049 -0.009672 -0.024077 -0.006313 ----------------------------------------------------------------------------------- total drift: 0.109481 0.000000 0.089092 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5549639363 eV energy without entropy= -647.5549639363 energy(sigma->0) = -647.55496394 d Force = 0.1543311E-02[ 0.109E-02, 0.200E-02] d Energy = 0.1542018E-02 0.129E-05 d Force =-0.2937824E+01[-0.294E+01,-0.294E+01] d Ewald =-0.2937824E+01-0.810E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001542 1 .order -0.001543 -0.001995 -0.001091 (g-gl).g = 0.135E-01 g.g = 0.102E-01 gl.gl = 0.260E-01 g(Force) = 0.102E-01 g(Stress)= 0.000E+00 ortho =-0.125E-02 gamma = 0.51773 trial = 0.20815 opt step = 0.45949 (harmonic = 0.45949) maximal distance =0.00295440 next E = -647.555624 (d E = -0.00220) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.3346281E-03 (-0.3123742E-01) number of electron 480.0000003 magnetization augmentation part 17.5329233 magnetization free energy = -0.640142210994E+03 energy without entropy= -0.640142210994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5977671E-03 (-0.7299334E-03) number of electron 480.0000003 magnetization augmentation part 17.5322386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8667 0.8667 free energy = -0.640142808761E+03 energy without entropy= -0.640142808761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.3622948E-04 (-0.1092675E-04) number of electron 480.0000003 magnetization augmentation part 17.5322386 magnetization free energy = -0.640142772531E+03 energy without entropy= -0.640142772531E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1539 2 -40.1539 3 -39.4190 4 -39.4190 5 -38.6635 6 -38.6635 7 -42.4105 8 -42.4105 9 -43.3714 10 -43.3714 11 -42.2820 12 -42.2820 13 -97.3587 14 -97.3587 15 -97.6258 16 -97.6258 17 -96.1603 18 -96.1603 19 -97.5945 20 -97.5945 21 -96.2784 22 -96.2784 23 -97.4867 24 -97.4867 25 -96.4052 26 -96.4052 27 -97.3707 28 -97.3707 29 -97.4984 30 -97.4984 31 -78.7026 32 -78.7026 33 -78.8937 34 -78.8937 35 -78.7538 36 -78.7538 37 -78.3304 38 -78.3304 39 -79.4268 40 -79.4268 41 -77.9817 42 -77.9817 43 -80.2641 44 -80.2641 45 -79.2378 46 -79.2378 47 -79.4077 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0.00000 0.00000 0.00000 0.00000 vdW -9.41839 -8.23040 -8.08958 0.00000 0.00000 0.10979 ------------------------------------------------------------------------------------- Total -5.85934 -7.30915 -3.64953 0.00000 0.00000 -0.60665 in kB -2.34530 -2.92562 -1.46079 0.00000 0.00000 -0.24282 external pressure = -2.24 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.009920 -0.046870 -0.044222 14.87275 9.10830 4.23288 0.009920 0.046870 -0.044222 5.53553 6.52316 9.85112 0.036963 -0.030805 -0.004051 13.59503 3.02784 9.85112 0.036963 0.030805 -0.004051 5.52286 7.86254 7.37155 -0.064596 -0.008370 0.019088 13.58236 1.68846 7.37155 -0.064596 0.008370 0.019088 6.93500 5.75217 9.79311 -0.036221 0.010909 -0.005382 14.99450 3.79883 9.79311 -0.036221 -0.010909 -0.005382 6.95777 8.57851 7.41927 -0.022332 0.024772 -0.011719 15.01727 0.97249 7.41927 -0.022332 -0.024772 -0.011719 9.38643 6.20026 12.16093 -0.025375 0.022215 -0.023661 1.32693 3.35074 12.16093 -0.025375 -0.022215 -0.023661 9.33385 8.24901 5.20210 -0.004531 0.023863 -0.003512 1.27435 1.30199 5.20210 -0.004531 -0.023863 -0.003512 9.33306 6.67382 5.49699 0.016327 -0.033021 0.027129 1.27356 2.87718 5.49699 0.016327 0.033021 0.027129 9.43895 7.76690 11.91462 0.009346 0.002807 -0.017970 1.37945 1.78410 11.91462 0.009346 -0.002807 -0.017970 7.21947 5.17276 6.78745 -0.007969 0.020107 -0.005186 15.27897 4.37824 6.78745 -0.007969 -0.020107 -0.005186 7.23280 9.10502 10.45937 -0.011292 -0.003029 0.004545 15.29230 0.44598 10.45937 -0.011292 0.003029 0.004545 6.82528 4.48180 5.42027 -0.020796 -0.004567 0.000256 14.88478 5.06920 5.42027 -0.020796 0.004567 0.000256 6.67267 0.37300 11.68028 -0.010318 0.023192 -0.007599 14.73217 9.17800 11.68028 -0.010318 -0.023192 -0.007599 ----------------------------------------------------------------------------------- total drift: 0.151860 0.000000 0.116693 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5554517609 eV energy without entropy= -647.5554517609 energy(sigma->0) = -647.55545176 d Force = 0.5383745E-03[-0.241E-03, 0.132E-02] d Energy = 0.4878246E-03 0.505E-04 d Force =-0.3545858E+01[-0.354E+01,-0.355E+01] d Ewald =-0.3545857E+01-0.171E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.9066356E-03 (-0.3474278E-01) number of electron 479.9999999 magnetization augmentation part 17.5330062 magnetization free energy = -0.640143715397E+03 energy without entropy= -0.640143715397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6813935E-03 (-0.7644593E-03) number of electron 479.9999999 magnetization augmentation part 17.5325351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8818 0.8818 free energy = -0.640144396790E+03 energy without entropy= -0.640144396790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) : 0.3051040E-04 (-0.8807127E-05) number of electron 479.9999999 magnetization augmentation part 17.5325351 magnetization free energy = -0.640144366280E+03 energy without entropy= -0.640144366280E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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-.197E-02 -.111E-02 0.106E+02 -.688E+02 -.121E+03 -.116E+02 0.758E+02 0.124E+03 0.975E+00 -.703E+01 -.277E+01 0.654E-03 -.574E-03 0.319E-04 0.106E+02 0.688E+02 -.121E+03 -.116E+02 -.758E+02 0.124E+03 0.975E+00 0.703E+01 -.277E+01 0.654E-03 0.574E-03 0.319E-04 ----------------------------------------------------------------------------------------------- -.331E+02 -.129E-11 -.756E+02 0.441E-12 0.711E-13 -.384E-12 0.333E+02 0.000E+00 0.757E+02 -.194E-01 0.102E-10 0.535E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97190 2.32516 3.90401 0.018818 0.001016 -0.008315 12.03140 7.22584 3.90401 0.018818 -0.001016 -0.008315 1.22395 7.18831 6.56612 -0.000985 0.003343 -0.013865 9.28345 2.36269 6.56612 -0.000985 -0.003343 -0.013865 1.41855 7.17093 10.76357 0.003480 0.000431 -0.004548 9.47805 2.38007 10.76357 0.003480 -0.000431 -0.004548 4.08345 2.45211 8.61118 0.008307 -0.010517 -0.019032 12.14295 7.09889 8.61118 0.008307 0.010517 -0.019032 6.71784 7.23457 5.07760 -0.012402 0.023715 0.000454 14.77734 2.31643 5.07760 -0.012402 -0.023715 0.000454 6.77059 7.13433 12.19010 -0.005970 0.001493 -0.038877 14.83009 2.41667 12.19010 -0.005970 -0.001493 -0.038877 11.91544 2.34534 8.45982 -0.020247 0.005954 0.001170 3.85594 7.20566 8.45982 -0.020247 -0.005954 0.001170 2.62164 9.27205 4.68276 -0.007059 -0.028206 0.000002 10.68114 0.27895 4.68276 -0.007059 0.028206 0.000002 2.74272 4.95102 12.37969 0.001753 -0.002869 -0.007584 10.80222 4.59998 12.37969 0.001753 0.002869 -0.007584 2.46425 4.73895 4.87111 -0.007786 0.008580 -0.004123 10.52375 4.81205 4.87111 -0.007786 -0.008580 -0.004123 2.69393 0.09276 12.15226 -0.011250 0.004563 0.008474 10.75343 9.45824 12.15226 -0.011250 -0.004563 0.008474 6.92433 2.56658 4.37151 0.007683 0.023360 0.009412 14.98383 6.98442 4.37151 0.007683 -0.023360 0.009412 6.69226 2.40943 12.12903 0.007829 -0.009885 -0.002162 14.75176 7.14157 12.12903 0.007829 0.009885 -0.002162 0.23933 9.44204 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----------------------------------------------------------------------------------- total drift: 0.121798 0.000000 0.143536 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5573802507 eV energy without entropy= -647.5573802507 energy(sigma->0) = -647.55738025 d Force = 0.1953558E-02[ 0.179E-02, 0.212E-02] d Energy = 0.1928490E-02 0.251E-04 d Force =-0.5842389E+01[-0.584E+01,-0.585E+01] d Ewald =-0.5842388E+01-0.105E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001928 1 .order -0.001954 -0.002119 -0.001788 (g-gl).g = 0.906E-02 g.g = 0.905E-02 gl.gl = 0.102E-01 g(Force) = 0.905E-02 g(Stress)= 0.000E+00 ortho =-0.959E-03 gamma = 0.88525 trial = 0.25842 opt step = 1.03366 (harmonic = 1.65157) maximal distance =0.00743915 next E = -647.562224 (d E = -0.00677) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3286570E-02 (-0.3148451E+00) number of electron 479.9999987 magnetization augmentation part 17.5340772 magnetization free energy = -0.640141110220E+03 energy without entropy= -0.640141110220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6412910E-02 (-0.7066313E-02) number of electron 479.9999987 magnetization augmentation part 17.5330701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8565 0.8565 free energy = -0.640147523130E+03 energy without entropy= -0.640147523130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3034468E-03 (-0.8282564E-04) number of electron 479.9999987 magnetization augmentation part 17.5330985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5743 1.0315 2.1172 free energy = -0.640147219683E+03 energy without entropy= -0.640147219683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6170100E-04 (-0.1085993E-03) number of electron 479.9999987 magnetization augmentation part 17.5338272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 2.2231 1.0073 0.7747 free energy = -0.640147157982E+03 energy without entropy= -0.640147157982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1567531E-04 (-0.2115428E-04) number of electron 479.9999987 magnetization augmentation part 17.5338272 magnetization free energy = -0.640147173657E+03 energy without entropy= -0.640147173657E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1498 2 -40.1498 3 -39.4201 4 -39.4201 5 -38.6699 6 -38.6699 7 -42.4142 8 -42.4142 9 -43.3757 10 -43.3757 11 -42.2843 12 -42.2843 13 -97.3700 14 -97.3700 15 -97.6222 16 -97.6222 17 -96.1608 18 -96.1608 19 -97.6002 20 -97.6002 21 -96.2800 22 -96.2800 23 -97.4835 24 -97.4835 25 -96.4074 26 -96.4074 27 -97.3727 28 -97.3727 29 -97.5003 30 -97.5003 31 -78.7048 32 -78.7048 33 -78.8915 34 -78.8915 35 -78.7503 36 -78.7503 37 -78.3377 38 -78.3377 39 -79.4391 40 -79.4391 41 -77.9851 42 -77.9851 43 -80.2686 44 -80.2686 45 -79.2400 46 -79.2400 47 -79.4179 48 -79.4179 49 -78.1809 50 -78.1809 51 -79.8415 52 -79.8415 53 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4.37867 6.79049 0.013994 0.003977 0.054126 7.23233 9.10715 10.45788 -0.008410 -0.004981 -0.004103 15.29183 0.44385 10.45788 -0.008410 0.004981 -0.004103 6.82254 4.48305 5.42281 -0.013850 0.003737 0.021396 14.88204 5.06795 5.42281 -0.013850 -0.003737 0.021396 6.67195 0.37471 11.67914 -0.006447 -0.010974 -0.019215 14.73145 9.17629 11.67914 -0.006447 0.010974 -0.019215 ----------------------------------------------------------------------------------- total drift: 0.095127 0.000000 0.103162 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5611997965 eV energy without entropy= -647.5611997965 energy(sigma->0) = -647.56119980 d Force = 0.3775831E-02[ 0.219E-02, 0.536E-02] d Energy = 0.3819546E-02-0.437E-04 d Force =-0.1749263E+02[-0.175E+02,-0.175E+02] d Ewald =-0.1749264E+02 0.812E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2827352E-01 (-0.1269506E+01) number of electron 479.9999972 magnetization augmentation part 17.5361380 magnetization free energy = -0.640118884467E+03 energy without entropy= -0.640118884467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2673863E-01 (-0.2915457E-01) number of electron 479.9999972 magnetization augmentation part 17.5349081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8452 0.8452 free energy = -0.640145623093E+03 energy without entropy= -0.640145623093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1295474E-02 (-0.3301610E-03) number of electron 479.9999972 magnetization augmentation part 17.5344115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5768 1.0287 2.1250 free energy = -0.640144327620E+03 energy without entropy= -0.640144327620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3804032E-03 (-0.4619413E-03) number of electron 479.9999972 magnetization augmentation part 17.5352319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3204 2.2021 1.0147 0.7443 free energy = -0.640143947217E+03 energy without entropy= -0.640143947217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5955243E-04 (-0.9136370E-04) number of electron 479.9999972 magnetization augmentation part 17.5352319 magnetization free energy = -0.640144006769E+03 energy without entropy= -0.640144006769E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1449 2 -40.1449 3 -39.4208 4 -39.4208 5 -38.6770 6 -38.6770 7 -42.4186 8 -42.4186 9 -43.3799 10 -43.3799 11 -42.2859 12 -42.2859 13 -97.3865 14 -97.3865 15 -97.6172 16 -97.6172 17 -96.1600 18 -96.1600 19 -97.6087 20 -97.6087 21 -96.2808 22 -96.2808 23 -97.4794 24 -97.4794 25 -96.4088 26 -96.4088 27 -97.3740 28 -97.3740 29 -97.5025 30 -97.5025 31 -78.7078 32 -78.7078 33 -78.8869 34 -78.8869 35 -78.7443 36 -78.7443 37 -78.3466 38 -78.3466 39 -79.4567 40 -79.4567 41 -77.9882 42 -77.9882 43 -80.2734 44 -80.2734 45 -79.2409 46 -79.2409 47 -79.4329 48 -79.4329 49 -78.1759 50 -78.1759 51 -79.8358 52 -79.8358 53 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6.79506 0.048355 0.040364 0.142289 7.23163 9.11035 10.45563 -0.004082 -0.008157 -0.015960 15.29113 0.44065 10.45563 -0.004082 0.008157 -0.015960 6.81843 4.48492 5.42662 -0.002939 0.017340 0.054456 14.87793 5.06608 5.42662 -0.002939 -0.017340 0.054456 6.67086 0.37727 11.67743 -0.000764 -0.061038 -0.035874 14.73036 9.17373 11.67743 -0.000764 0.061038 -0.035874 ----------------------------------------------------------------------------------- total drift: 0.070156 0.000000 0.038336 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5600938039 eV energy without entropy= -647.5600938039 energy(sigma->0) = -647.56009380 d Force =-0.1199705E-02[-0.678E-02, 0.438E-02] d Energy =-0.1105993E-02-0.937E-04 d Force =-0.3482954E+02[-0.347E+02,-0.349E+02] d Ewald =-0.3482959E+02 0.533E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5716072E-02 (-0.4678489E+00) number of electron 479.9999979 magnetization augmentation part 17.5339247 magnetization free energy = -0.640138231145E+03 energy without entropy= -0.640138231145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.9667119E-02 (-0.1059112E-01) number of electron 479.9999979 magnetization augmentation part 17.5358673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8209 0.8209 free energy = -0.640147898263E+03 energy without entropy= -0.640147898263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5331551E-03 (-0.1222595E-03) number of electron 479.9999979 magnetization augmentation part 17.5350311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5553 1.0289 2.0816 free energy = -0.640147365108E+03 energy without entropy= -0.640147365108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1545769E-03 (-0.1815976E-03) number of electron 479.9999979 magnetization augmentation part 17.5333145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3085 2.1764 1.0158 0.7334 free energy = -0.640147210531E+03 energy without entropy= -0.640147210531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2647622E-04 (-0.3636149E-04) number of electron 479.9999979 magnetization augmentation part 17.5333145 magnetization free energy = -0.640147237008E+03 energy without entropy= -0.640147237008E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1475 2 -40.1475 3 -39.4214 4 -39.4214 5 -38.6745 6 -38.6745 7 -42.4176 8 -42.4176 9 -43.3784 10 -43.3784 11 -42.2860 12 -42.2860 13 -97.3773 14 -97.3773 15 -97.6220 16 -97.6220 17 -96.1612 18 -96.1612 19 -97.6055 20 -97.6055 21 -96.2825 22 -96.2825 23 -97.4821 24 -97.4821 25 -96.4093 26 -96.4093 27 -97.3746 28 -97.3746 29 -97.5037 30 -97.5037 31 -78.7100 32 -78.7100 33 -78.8905 34 -78.8905 35 -78.7484 36 -78.7484 37 -78.3411 38 -78.3411 39 -79.4445 40 -79.4445 41 -77.9880 42 -77.9880 43 -80.2676 44 -80.2676 45 -79.2369 46 -79.2369 47 -79.4248 48 -79.4248 49 -78.1804 50 -78.1804 51 -79.8368 52 -79.8368 53 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0.065584 -0.021606 4.24160 1.53639 6.62476 -0.071283 0.134957 0.033436 12.30110 8.01461 6.62476 -0.071283 -0.134957 0.033436 4.39070 3.40080 10.35195 -0.024040 0.016598 0.022773 12.45020 6.15020 10.35195 -0.024040 -0.016598 0.022773 7.30059 6.24455 3.20772 -0.018158 0.116504 0.055046 15.36009 3.30645 3.20772 -0.018158 -0.116504 0.055046 7.25789 8.08996 14.06597 -0.059494 0.102419 -0.009006 15.31739 1.46104 14.06597 -0.059494 -0.102419 -0.009006 4.74907 6.96144 4.51121 0.024265 -0.139202 0.021773 12.80857 2.58956 4.51121 0.024265 0.139202 0.021773 4.76895 7.31806 12.67907 0.005046 -0.072165 -0.023901 12.82845 2.23294 12.67907 0.005046 0.072165 -0.023901 6.66973 9.04369 3.96111 -0.004194 -0.005518 0.106870 14.72923 0.50731 3.96111 -0.004194 0.005518 0.106870 6.77877 5.29800 13.13207 0.009728 -0.011196 -0.010425 14.83827 4.25300 13.13207 0.009728 0.011196 -0.010425 6.26686 8.20242 6.80405 -0.172850 -0.077337 -0.020892 14.32636 1.34858 6.80405 -0.172850 0.077337 -0.020892 6.37775 6.36465 10.32936 0.011567 -0.004187 0.028776 14.43725 3.18635 10.32936 0.011567 0.004187 0.028776 8.76539 7.44371 5.26716 0.005037 -0.082332 0.046357 0.70589 2.10729 5.26716 0.005037 0.082332 0.046357 8.82498 6.99010 11.92947 -0.034580 0.011740 -0.007890 0.76548 2.56090 11.92947 -0.034580 -0.011740 -0.007890 6.84527 5.35387 5.89400 -0.036942 0.028521 -0.126625 14.90477 4.19713 5.89400 -0.036942 -0.028521 -0.126625 6.78326 9.00370 11.32560 0.010941 0.054324 0.037626 14.84276 0.54730 11.32560 0.010941 -0.054324 0.037626 9.53414 6.31730 8.55232 0.018304 -0.001012 -0.011181 1.47464 3.23370 8.55232 0.018304 0.001012 -0.011181 9.56031 7.90214 8.66016 0.043261 -0.050864 -0.036385 1.50081 1.64886 8.66016 0.043261 0.050864 -0.036385 6.71274 3.13087 8.45551 0.007360 0.019197 0.005233 14.77224 6.42013 8.45551 0.007360 -0.019197 0.005233 6.70157 1.56823 8.65705 -0.046739 0.051497 -0.040183 14.76107 7.98277 8.65705 -0.046739 -0.051497 -0.040183 11.63948 5.20806 6.73458 -0.019308 0.008656 -0.026087 3.57998 4.34294 6.73458 -0.019308 -0.008656 -0.026087 11.76252 9.02289 10.41609 -0.011467 0.016422 -0.006254 3.70302 0.52811 10.41609 -0.011467 -0.016422 -0.006254 4.07298 5.12886 8.00160 -0.001820 -0.069762 -0.048844 12.13248 4.42214 8.00160 -0.001820 0.069762 -0.048844 4.03703 9.26802 9.10190 -0.011180 0.077803 0.047959 12.09653 0.28298 9.10190 -0.011180 -0.077803 0.047959 11.84441 5.64316 10.96416 -0.013981 -0.007097 -0.008629 3.78491 3.90784 10.96416 -0.013981 0.007097 -0.008629 11.83937 8.81677 6.28891 -0.057769 0.123602 -0.042193 3.77987 0.73423 6.28891 -0.057769 -0.123602 -0.042193 5.12150 3.05921 10.93576 0.024131 -0.011604 -0.000152 13.18100 6.49179 10.93576 0.024131 0.011604 -0.000152 5.20284 1.38428 6.56058 0.114283 -0.049589 -0.011039 13.26234 8.16672 6.56058 0.114283 0.049589 -0.011039 0.11620 1.14498 13.96563 0.074821 0.004008 -0.011464 8.17570 8.40602 13.96563 0.074821 -0.004008 -0.011464 0.06168 3.79197 3.42078 0.098277 0.074108 0.052910 8.12118 5.75903 3.42078 0.098277 -0.074108 0.052910 6.66747 5.56845 2.91445 -0.048744 -0.083698 -0.020224 14.72697 3.98255 2.91445 -0.048744 0.083698 -0.020224 6.72504 8.88452 14.25294 0.000179 -0.043679 -0.011744 14.78454 0.66648 14.25294 0.000179 0.043679 -0.011744 12.21350 3.34958 4.72429 0.032744 -0.013833 -0.013046 4.15400 6.20142 4.72429 0.032744 0.013833 -0.013046 12.24806 1.44603 12.52135 -0.011080 -0.034131 0.012932 4.18856 8.10497 12.52135 -0.011080 0.034131 0.012932 4.16841 6.52339 12.64870 0.044353 0.055500 0.021393 12.22791 3.02761 12.64870 0.044353 -0.055500 0.021393 4.15098 7.74686 4.47327 -0.054674 0.090485 -0.018764 12.21048 1.80414 4.47327 -0.054674 -0.090485 -0.018764 6.39002 5.23064 14.01772 -0.011141 0.004304 0.003288 14.44952 4.32036 14.01772 -0.011141 -0.004304 0.003288 7.09848 8.94728 3.09541 0.043905 0.025510 -0.024276 15.15798 0.60372 3.09541 0.043905 -0.025510 -0.024276 6.75535 4.37520 12.75018 0.006225 0.024318 0.013191 14.81485 5.17580 12.75018 0.006225 -0.024318 0.013191 6.82024 0.44165 4.23508 0.003107 -0.074593 -0.062830 14.87974 9.10935 4.23508 0.003107 0.074593 -0.062830 5.53407 6.52077 9.85329 0.003704 -0.020060 -0.017595 13.59357 3.03023 9.85329 0.003704 0.020060 -0.017595 5.51389 7.86955 7.36981 0.066407 0.048863 -0.077437 13.57339 1.68145 7.36981 0.066407 -0.048863 -0.077437 6.93184 5.75054 9.79435 -0.030509 0.013468 0.001510 14.99134 3.80046 9.79435 -0.030509 -0.013468 0.001510 6.94997 8.58584 7.41306 0.064758 0.071175 0.064477 15.00947 0.96516 7.41306 0.064758 -0.071175 0.064477 9.38352 6.20089 12.15494 0.001618 0.004454 -0.010141 1.32402 3.35011 12.15494 0.001618 -0.004454 -0.010141 9.33330 8.25075 5.20313 0.014769 0.061108 -0.001996 1.27380 1.30025 5.20313 0.014769 -0.061108 -0.001996 9.33560 6.67677 5.50435 -0.026997 0.020579 0.010089 1.27610 2.87423 5.50435 -0.026997 -0.020579 0.010089 9.44003 7.76796 11.90960 0.013380 0.000457 -0.009961 1.38053 1.78304 11.90960 0.013380 -0.000457 -0.009961 7.22323 5.17208 6.79228 0.027201 -0.018205 0.087736 15.28273 4.37892 6.79228 0.027201 0.018205 0.087736 7.23206 9.10841 10.45700 -0.005926 -0.005674 -0.010702 15.29156 0.44259 10.45700 -0.005926 0.005674 -0.010702 6.82092 4.48378 5.42430 -0.009646 0.006230 0.032891 14.88042 5.06722 5.42430 -0.009646 -0.006230 0.032891 6.67152 0.37571 11.67847 -0.004352 -0.029402 -0.025669 14.73102 9.17529 11.67847 -0.004352 0.029402 -0.025669 ----------------------------------------------------------------------------------- total drift: 0.064148 0.000000 0.127537 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5620660357 eV energy without entropy= -647.5620660357 energy(sigma->0) = -647.56206604 d Force = 0.2009857E-02[-0.973E-04, 0.412E-02] d Energy = 0.1972232E-02 0.376E-04 d Force = 0.2113656E+02[ 0.212E+02, 0.211E+02] d Ewald = 0.2113657E+02-0.125E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8997850E-03 (-0.8740993E-02) number of electron 479.9999976 magnetization augmentation part 17.5336030 magnetization free energy = -0.640148110316E+03 energy without entropy= -0.640148110316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1679938E-03 (-0.1823658E-03) number of electron 479.9999976 magnetization augmentation part 17.5336597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7571 0.7571 free energy = -0.640148278310E+03 energy without entropy= -0.640148278310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.1183214E-04 (-0.1744828E-05) number of electron 479.9999976 magnetization augmentation part 17.5336597 magnetization free energy = -0.640148266478E+03 energy without entropy= -0.640148266478E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1474 2 -40.1474 3 -39.4214 4 -39.4214 5 -38.6745 6 -38.6745 7 -42.4178 8 -42.4178 9 -43.3781 10 -43.3781 11 -42.2859 12 -42.2859 13 -97.3775 14 -97.3775 15 -97.6219 16 -97.6219 17 -96.1607 18 -96.1607 19 -97.6056 20 -97.6056 21 -96.2823 22 -96.2823 23 -97.4815 24 -97.4815 25 -96.4088 26 -96.4088 27 -97.3746 28 -97.3746 29 -97.5037 30 -97.5037 31 -78.7093 32 -78.7093 33 -78.8904 34 -78.8904 35 -78.7485 36 -78.7485 37 -78.3423 38 -78.3423 39 -79.4464 40 -79.4464 41 -77.9876 42 -77.9876 43 -80.2691 44 -80.2691 45 -79.2387 46 -79.2387 47 -79.4251 48 -79.4251 49 -78.1802 50 -78.1802 51 -79.8381 52 -79.8381 53 -78.5611 54 -78.5611 55 -79.1361 56 -79.1361 57 -78.5879 58 -78.5879 59 -79.4878 60 -79.4878 61 -78.1501 62 -78.1501 63 -79.1955 64 -79.1955 65 -78.2833 66 -78.2833 67 -42.1991 68 -42.1991 69 -42.1278 70 -42.1278 71 -42.3478 72 -42.3478 73 -42.3610 74 -42.3610 75 -42.3510 76 -42.3510 77 -41.3751 78 -41.3751 79 -42.1740 80 -42.1740 81 -41.9900 82 -41.9900 83 -41.1329 84 -41.1329 85 -42.9143 86 -42.9143 87 -41.2567 88 -41.2567 89 -43.1937 90 -43.1937 91 -42.9397 92 -42.9397 93 -43.8980 94 -43.8980 95 -44.1469 96 -44.1469 97 -43.0784 98 -43.0784 99 -42.8490 100 -42.8490 101 -41.5472 102 -41.5472 103 -41.4190 104 -41.4190 105 -42.7812 106 -42.7812 107 -42.6369 108 -42.6369 109 -43.8526 110 -43.8526 111 -41.5924 112 -41.5924 113 -42.9257 114 -42.9257 115 -42.1975 116 -42.1975 117 -42.3367 118 -42.3367 119 -42.0855 120 -42.0855 121 -42.4028 122 -42.4028 123 -41.4044 124 -41.4044 125 -42.8602 126 -42.8602 127 -43.0129 128 -43.0129 129 -41.4939 130 -41.4939 131 -42.4977 132 -42.4977 133 -41.9197 134 -41.9197 135 -42.6795 136 -42.6795 137 -41.5692 138 -41.5692 E-fermi : -3.5098 XC(G=0): -3.6825 alpha+bet : -2.6498 Fermi energy: -3.5097875917 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8706 2.00000 2 -32.8706 2.00000 3 -32.1357 2.00000 4 -32.1357 2.00000 5 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2.00000 105 -10.8101 2.00000 106 -10.7779 2.00000 107 -10.7680 2.00000 108 -10.7603 2.00000 109 -10.6810 2.00000 110 -10.5782 2.00000 111 -10.4524 2.00000 112 -10.3876 2.00000 113 -10.3373 2.00000 114 -10.3351 2.00000 115 -10.2347 2.00000 116 -10.1927 2.00000 117 -9.4946 2.00000 118 -9.4377 2.00000 119 -9.2642 2.00000 120 -9.2278 2.00000 121 -9.2210 2.00000 122 -9.2114 2.00000 123 -9.2094 2.00000 124 -9.1908 2.00000 125 -9.1689 2.00000 126 -9.0581 2.00000 127 -8.7455 2.00000 128 -8.6756 2.00000 129 -8.6442 2.00000 130 -8.6151 2.00000 131 -8.5987 2.00000 132 -8.4764 2.00000 133 -8.4046 2.00000 134 -8.3839 2.00000 135 -8.3653 2.00000 136 -8.3648 2.00000 137 -8.3154 2.00000 138 -8.2597 2.00000 139 -8.1530 2.00000 140 -8.1527 2.00000 141 -8.0562 2.00000 142 -7.9516 2.00000 143 -7.9120 2.00000 144 -7.8417 2.00000 145 -7.8268 2.00000 146 -7.7687 2.00000 147 -7.7325 2.00000 148 -7.7308 2.00000 149 -7.6045 2.00000 150 -7.4588 2.00000 151 -7.2311 2.00000 152 -7.2141 2.00000 153 -6.7716 2.00000 154 -6.7578 2.00000 155 -6.5785 2.00000 156 -6.5663 2.00000 157 -6.4959 2.00000 158 -6.4899 2.00000 159 -6.4347 2.00000 160 -6.4014 2.00000 161 -6.2317 2.00000 162 -6.2108 2.00000 163 -6.2007 2.00000 164 -6.1910 2.00000 165 -6.1283 2.00000 166 -6.1012 2.00000 167 -6.0294 2.00000 168 -6.0274 2.00000 169 -5.8370 2.00000 170 -5.8249 2.00000 171 -5.7463 2.00000 172 -5.7264 2.00000 173 -5.6880 2.00000 174 -5.6421 2.00000 175 -5.5986 2.00000 176 -5.5511 2.00000 177 -5.5321 2.00000 178 -5.5173 2.00000 179 -5.4836 2.00000 180 -5.4779 2.00000 181 -5.4313 2.00000 182 -5.4262 2.00000 183 -5.4248 2.00000 184 -5.4155 2.00000 185 -5.3966 2.00000 186 -5.3854 2.00000 187 -5.3733 2.00000 188 -5.3520 2.00000 189 -5.3397 2.00000 190 -5.3093 2.00000 191 -5.3070 2.00000 192 -5.3007 2.00000 193 -5.2816 2.00000 194 -5.2587 2.00000 195 -5.2457 2.00000 196 -5.2449 2.00000 197 -5.2382 2.00000 198 -5.2264 2.00000 199 -5.2181 2.00000 200 -5.2063 2.00000 201 -5.1942 2.00000 202 -5.1860 2.00000 203 -5.1413 2.00000 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-.312E-03 -.641E-03 0.104E+02 -.685E+02 -.121E+03 -.114E+02 0.755E+02 0.124E+03 0.952E+00 -.699E+01 -.277E+01 0.214E-03 -.209E-03 0.116E-03 0.104E+02 0.685E+02 -.121E+03 -.114E+02 -.755E+02 0.124E+03 0.952E+00 0.699E+01 -.277E+01 0.214E-03 0.209E-03 0.116E-03 ----------------------------------------------------------------------------------------------- -.343E+02 0.484E-10 -.743E+02 0.203E-12 -.284E-13 -.315E-11 0.343E+02 0.000E+00 0.745E+02 0.514E-01 -.280E-11 -.502E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97143 2.32270 3.90708 0.027544 0.002494 -0.016848 12.03093 7.22830 3.90708 0.027544 -0.002494 -0.016848 1.22490 7.18639 6.56179 0.003432 0.006044 -0.019168 9.28440 2.36461 6.56179 0.003432 -0.006044 -0.019168 1.41923 7.17157 10.76086 0.002890 0.002326 -0.002274 9.47873 2.37943 10.76086 0.002890 -0.002326 -0.002274 4.08265 2.44920 8.60990 0.020431 0.022112 -0.019590 12.14215 7.10180 8.60990 0.020431 -0.022112 -0.019590 6.71871 7.23358 5.08132 -0.011365 0.024022 -0.001068 14.77821 2.31742 5.08132 -0.011365 -0.024022 -0.001068 6.77165 7.13623 12.18761 -0.010624 0.014633 -0.016558 14.83115 2.41477 12.18761 -0.010624 -0.014633 -0.016558 11.91421 2.34557 8.45631 -0.013446 0.001090 0.001339 3.85471 7.20543 8.45631 -0.013446 -0.001090 0.001339 2.61803 9.27377 4.67803 -0.004572 -0.039553 0.001412 10.67753 0.27723 4.67803 -0.004572 0.039553 0.001412 2.74588 4.95303 12.38384 -0.000102 -0.003470 -0.020224 10.80538 4.59797 12.38384 -0.000102 0.003470 -0.020224 2.46188 4.73572 4.87130 -0.006777 0.010926 -0.010096 10.52138 4.81528 4.87130 -0.006777 -0.010926 -0.010096 2.69219 0.09485 12.15410 -0.012004 0.002430 0.006343 10.75169 9.45615 12.15410 -0.012004 -0.002430 0.006343 6.92528 2.56855 4.36932 0.006730 0.026846 0.012123 14.98478 6.98245 4.36932 0.006730 -0.026846 0.012123 6.69423 2.40913 12.13098 0.004865 -0.006660 -0.007716 14.75373 7.14187 12.13098 0.004865 0.006660 -0.007716 0.24061 9.44083 8.61241 0.013117 -0.004205 0.003845 8.30011 0.11017 8.61241 0.013117 0.004205 0.003845 0.18062 4.95911 8.54162 0.011328 0.020633 0.018139 8.24012 4.59189 8.54162 0.011328 -0.020633 0.018139 2.04649 2.43988 8.43035 -0.078080 -0.079640 0.030924 10.10599 7.11112 8.43035 -0.078080 0.079640 0.030924 6.16605 2.32113 8.30471 0.041051 -0.063913 0.041877 14.22555 7.22987 8.30471 0.041051 0.063913 0.041877 4.09513 4.24005 7.56674 0.037919 0.056044 0.054164 12.15463 5.31095 7.56674 0.037919 -0.056044 0.054164 4.08951 0.61878 9.49581 -0.008283 -0.062317 -0.024100 12.14901 8.93222 9.49581 -0.008283 0.062317 -0.024100 4.24165 1.53635 6.62457 -0.066628 0.128775 0.030782 12.30115 8.01465 6.62457 -0.066628 -0.128775 0.030782 4.39059 3.40088 10.35185 -0.022242 0.015587 0.022634 12.45009 6.15012 10.35185 -0.022242 -0.015587 0.022634 7.30106 6.24426 3.20871 -0.025469 0.103590 0.051197 15.36056 3.30674 3.20871 -0.025469 -0.103590 0.051197 7.25815 8.09052 14.06539 -0.051640 0.094714 -0.010449 15.31765 1.46048 14.06539 -0.051640 -0.094714 -0.010449 4.74911 6.96104 4.51111 0.020892 -0.129342 0.020572 12.80861 2.58996 4.51111 0.020892 0.129342 0.020572 4.76898 7.31827 12.67945 0.006146 -0.068019 -0.021734 12.82848 2.23273 12.67945 0.006146 0.068019 -0.021734 6.67017 9.04360 3.96129 -0.001822 -0.008627 0.097808 14.72967 0.50740 3.96129 -0.001822 0.008627 0.097808 6.77884 5.29820 13.13209 0.009593 -0.011986 -0.008103 14.83834 4.25280 13.13209 0.009593 0.011986 -0.008103 6.26605 8.20321 6.80365 -0.170904 -0.073480 -0.023770 14.32555 1.34779 6.80365 -0.170904 0.073480 -0.023770 6.37761 6.36460 10.32953 0.010816 -0.004619 0.024639 14.43711 3.18640 10.32953 0.010816 0.004619 0.024639 8.76533 7.44387 5.26816 0.006967 -0.075883 0.051723 0.70583 2.10713 5.26816 0.006967 0.075883 0.051723 8.82493 6.99026 11.92916 -0.035038 0.013546 -0.010702 0.76543 2.56074 11.92916 -0.035038 -0.013546 -0.010702 6.84507 5.35385 5.89459 -0.035623 0.029614 -0.118083 14.90457 4.19715 5.89459 -0.035623 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-0.012939 0.001646 6.94946 8.58653 7.41268 0.061420 0.068459 0.061985 15.00896 0.96447 7.41268 0.061420 -0.068459 0.061985 9.38330 6.20095 12.15446 0.003029 0.003593 -0.009045 1.32380 3.35005 12.15446 0.003029 -0.003593 -0.009045 9.33328 8.25098 5.20321 0.012179 0.056778 -0.001664 1.27378 1.30002 5.20321 0.012179 -0.056778 -0.001664 9.33576 6.67703 5.50494 -0.026185 0.019428 0.009913 1.27626 2.87397 5.50494 -0.026185 -0.019428 0.009913 9.44014 7.76804 11.90919 0.013127 -0.000114 -0.009160 1.38064 1.78296 11.90919 0.013127 0.000114 -0.009160 7.22357 5.17200 6.79280 0.025133 -0.018151 0.082482 15.28307 4.37900 6.79280 0.025133 0.018151 0.082482 7.23199 9.10866 10.45679 -0.006326 -0.006055 -0.009269 15.29149 0.44234 10.45679 -0.006326 0.006055 -0.009269 6.82057 4.48395 5.42467 -0.008808 0.005531 0.033329 14.88007 5.06705 5.42467 -0.008808 -0.005531 0.033329 6.67143 0.37588 11.67829 -0.004129 -0.028594 -0.025095 14.73093 9.17512 11.67829 -0.004129 0.028594 -0.025095 ----------------------------------------------------------------------------------- total drift: 0.040922 0.000000 0.120904 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5632937786 eV energy without entropy= -647.5632937786 energy(sigma->0) = -647.56329378 d Force = 0.1231913E-02[ 0.121E-02, 0.125E-02] d Energy = 0.1227743E-02 0.417E-05 d Force =-0.3115978E+01[-0.312E+01,-0.312E+01] d Ewald =-0.3115978E+01 0.587E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001228 1 .order -0.001232 -0.001250 -0.001213 (g-gl).g = 0.356E-01 g.g = 0.379E-01 gl.gl = 0.905E-02 g(Force) = 0.379E-01 g(Stress)= 0.000E+00 ortho = 0.103E-03 gamma = 3.93339 trial = 0.03266 opt step = 0.13065 (harmonic = 1.10580) maximal distance =0.00399066 next E = -647.583232 (d E = -0.02117) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1214845E-02 (-0.7813431E-01) number of electron 479.9999970 magnetization augmentation part 17.5328871 magnetization free energy = -0.640149493155E+03 energy without entropy= -0.640149493155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1568232E-02 (-0.1720106E-02) number of electron 479.9999970 magnetization augmentation part 17.5326189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8635 0.8635 free energy = -0.640151061388E+03 energy without entropy= -0.640151061388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.6621642E-04 (-0.1917502E-04) number of electron 479.9999970 magnetization augmentation part 17.5326189 magnetization free energy = -0.640150995171E+03 energy without entropy= -0.640150995171E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1468 2 -40.1468 3 -39.4214 4 -39.4214 5 -38.6750 6 -38.6750 7 -42.4190 8 -42.4190 9 -43.3773 10 -43.3773 11 -42.2859 12 -42.2859 13 -97.3771 14 -97.3771 15 -97.6238 16 -97.6238 17 -96.1590 18 -96.1590 19 -97.6073 20 -97.6073 21 -96.2831 22 -96.2831 23 -97.4801 24 -97.4801 25 -96.4078 26 -96.4078 27 -97.3749 28 -97.3749 29 -97.5054 30 -97.5054 31 -78.7111 32 -78.7111 33 -78.8898 34 -78.8898 35 -78.7470 36 -78.7470 37 -78.3435 38 -78.3435 39 -79.4486 40 -79.4486 41 -77.9872 42 -77.9872 43 -80.2673 44 -80.2673 45 -79.2377 46 -79.2377 47 -79.4264 48 -79.4264 49 -78.1796 50 -78.1796 51 -79.8388 52 -79.8388 53 -78.5612 54 -78.5612 55 -79.1373 56 -79.1373 57 -78.5911 58 -78.5911 59 -79.4855 60 -79.4855 61 -78.1510 62 -78.1510 63 -79.1925 64 -79.1925 65 -78.2830 66 -78.2830 67 -42.2004 68 -42.2004 69 -42.1341 70 -42.1341 71 -42.3455 72 -42.3455 73 -42.3648 74 -42.3648 75 -42.3478 76 -42.3478 77 -41.3765 78 -41.3765 79 -42.1772 80 -42.1772 81 -41.9947 82 -41.9947 83 -41.1321 84 -41.1321 85 -42.9126 86 -42.9126 87 -41.2533 88 -41.2533 89 -43.1910 90 -43.1910 91 -42.9385 92 -42.9385 93 -43.8939 94 -43.8939 95 -44.1340 96 -44.1340 97 -43.0853 98 -43.0853 99 -42.8543 100 -42.8543 101 -41.5462 102 -41.5462 103 -41.4192 104 -41.4192 105 -42.7771 106 -42.7771 107 -42.6346 108 -42.6346 109 -43.8463 110 -43.8463 111 -41.5943 112 -41.5943 113 -42.9308 114 -42.9308 115 -42.2005 116 -42.2005 117 -42.3380 118 -42.3380 119 -42.0882 120 -42.0882 121 -42.3964 122 -42.3964 123 -41.4068 124 -41.4068 125 -42.8542 126 -42.8542 127 -43.0139 128 -43.0139 129 -41.4928 130 -41.4928 131 -42.4913 132 -42.4913 133 -41.9202 134 -41.9202 135 -42.6796 136 -42.6796 137 -41.5699 138 -41.5699 E-fermi : -3.5097 XC(G=0): -3.6821 alpha+bet : -2.6498 Fermi energy: -3.5097285999 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8701 2.00000 2 -32.8701 2.00000 3 -32.1357 2.00000 4 -32.1357 2.00000 5 -31.3918 2.00000 6 -31.3918 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0.104E+02 -.685E+02 -.121E+03 -.114E+02 0.755E+02 0.124E+03 0.948E+00 -.699E+01 -.277E+01 0.510E-03 -.806E-03 -.303E-03 0.104E+02 0.685E+02 -.121E+03 -.114E+02 -.755E+02 0.124E+03 0.948E+00 0.699E+01 -.277E+01 0.510E-03 0.806E-03 -.303E-03 ----------------------------------------------------------------------------------------------- -.346E+02 0.171E-10 -.739E+02 0.503E-12 -.995E-13 -.307E-11 0.346E+02 0.000E+00 0.742E+02 0.143E+00 0.174E-10 -.144E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97142 2.32208 3.90780 0.028363 0.002530 -0.018216 12.03092 7.22892 3.90780 0.028363 -0.002530 -0.018216 1.22516 7.18592 6.56060 0.003153 0.005105 -0.016736 9.28466 2.36508 6.56060 0.003153 -0.005105 -0.016736 1.41941 7.17174 10.76016 0.002756 0.000833 0.000515 9.47891 2.37926 10.76016 0.002756 -0.000833 0.000515 4.08253 2.44855 8.60948 0.020926 0.028033 -0.018795 12.14203 7.10245 8.60948 0.020926 -0.028033 -0.018795 6.71888 7.23344 5.08226 -0.011971 0.020692 -0.001280 14.77838 2.31756 5.08226 -0.011971 -0.020692 -0.001280 6.77188 7.13677 12.18690 -0.011646 0.017082 -0.011576 14.83138 2.41423 12.18690 -0.011646 -0.017082 -0.011576 11.91383 2.34564 8.45542 -0.014280 0.000462 0.002467 3.85433 7.20536 8.45542 -0.014280 -0.000462 0.002467 2.61709 9.27404 4.67683 -0.003489 -0.041729 0.002576 10.67659 0.27696 4.67683 -0.003489 0.041729 0.002576 2.74669 4.95353 12.38482 -0.002799 -0.004486 -0.022981 10.80619 4.59747 12.38482 -0.002799 0.004486 -0.022981 2.46124 4.73494 4.87131 -0.006933 0.011083 -0.010949 10.52074 4.81606 4.87131 -0.006933 -0.011083 -0.010949 2.69170 0.09540 12.15460 -0.011789 0.001229 0.006158 10.75120 9.45560 12.15460 -0.011789 -0.001229 0.006158 6.92555 2.56917 4.36881 0.005616 0.026595 0.012298 14.98505 6.98183 4.36881 0.005616 -0.026595 0.012298 6.69475 2.40903 12.13145 0.003130 -0.005316 -0.008978 14.75425 7.14197 12.13145 0.003130 0.005316 -0.008978 0.24099 9.44050 8.61053 0.010971 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8.58858 7.41152 0.048133 0.060015 0.051591 15.00744 0.96242 7.41152 0.048133 -0.060015 0.051591 9.38262 6.20112 12.15300 0.005604 0.001640 -0.006422 1.32312 3.34988 12.15300 0.005604 -0.001640 -0.006422 9.33322 8.25168 5.20344 0.003006 0.043469 -0.000014 1.27372 1.29932 5.20344 0.003006 -0.043469 -0.000014 9.33623 6.67782 5.50671 -0.024432 0.015659 0.010549 1.27673 2.87318 5.50671 -0.024432 -0.015659 0.010549 9.44045 7.76829 11.90797 0.010369 -0.002970 -0.006823 1.38095 1.78271 11.90797 0.010369 0.002970 -0.006823 7.22458 5.17175 6.79435 0.017655 -0.018344 0.066544 15.28408 4.37925 6.79435 0.017655 0.018344 0.066544 7.23179 9.10943 10.45618 -0.008061 -0.006577 -0.007109 15.29129 0.44157 10.45618 -0.008061 0.006577 -0.007109 6.81950 4.48444 5.42577 -0.007250 0.000246 0.033415 14.87900 5.06656 5.42577 -0.007250 -0.000246 0.033415 6.67114 0.37638 11.67774 -0.004420 -0.024858 -0.022948 14.73064 9.17462 11.67774 -0.004420 0.024858 -0.022948 ----------------------------------------------------------------------------------- total drift: 0.097777 0.000000 0.091988 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5666188938 eV energy without entropy= -647.5666188938 energy(sigma->0) = -647.56661889 d Force = 0.3336899E-02[ 0.303E-02, 0.364E-02] d Energy = 0.3325115E-02 0.118E-04 d Force =-0.9338945E+01[-0.933E+01,-0.935E+01] d Ewald =-0.9338943E+01-0.187E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1974991E-02 (-0.3123511E+00) number of electron 479.9999963 magnetization augmentation part 17.5311667 magnetization free energy = -0.640149086397E+03 energy without entropy= -0.640149086397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.6257709E-02 (-0.6855095E-02) number of electron 479.9999963 magnetization augmentation part 17.5308414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8703 0.8703 free energy = -0.640155344107E+03 energy without entropy= -0.640155344107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2628857E-03 (-0.8007720E-04) number of electron 479.9999963 magnetization augmentation part 17.5311448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5811 1.0265 2.1357 free energy = -0.640155081221E+03 energy without entropy= -0.640155081221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3407202E-04 (-0.9800638E-04) number of electron 479.9999963 magnetization augmentation part 17.5311448 magnetization free energy = -0.640155047149E+03 energy without entropy= -0.640155047149E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1449 2 -40.1449 3 -39.4212 4 -39.4212 5 -38.6776 6 -38.6776 7 -42.4238 8 -42.4238 9 -43.3757 10 -43.3757 11 -42.2865 12 -42.2865 13 -97.3773 14 -97.3773 15 -97.6281 16 -97.6281 17 -96.1563 18 -96.1563 19 -97.6092 20 -97.6092 21 -96.2839 22 -96.2839 23 -97.4767 24 -97.4767 25 -96.4061 26 -96.4061 27 -97.3763 28 -97.3763 29 -97.5092 30 -97.5092 31 -78.7137 32 -78.7137 33 -78.8917 34 -78.8917 35 -78.7469 36 -78.7469 37 -78.3502 38 -78.3502 39 -79.4533 40 -79.4533 41 -77.9878 42 -77.9878 43 -80.2673 44 -80.2673 45 -79.2401 46 -79.2401 47 -79.4300 48 -79.4300 49 -78.1772 50 -78.1772 51 -79.8419 52 -79.8419 53 -78.5602 54 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0.00000 vdW -9.43024 -8.26134 -8.08222 0.00000 0.00000 0.11391 ------------------------------------------------------------------------------------- Total -5.87321 -7.66936 -3.66097 0.00000 0.00000 -0.36774 in kB -2.35085 -3.06980 -1.46537 0.00000 0.00000 -0.14719 external pressure = -2.30 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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2.32083 3.90924 0.032275 0.005604 -0.021305 12.03090 7.23017 3.90924 0.032275 -0.005604 -0.021305 1.22566 7.18499 6.55822 0.003209 0.003966 -0.017551 9.28516 2.36601 6.55822 0.003209 -0.003966 -0.017551 1.41978 7.17209 10.75876 0.003846 -0.000483 0.005296 9.47928 2.37891 10.75876 0.003846 0.000483 0.005296 4.08229 2.44724 8.60864 0.021658 0.042762 -0.017837 12.14179 7.10376 8.60864 0.021658 -0.042762 -0.017837 6.71923 7.23316 5.08415 -0.010383 0.016474 -0.003830 14.77873 2.31784 5.08415 -0.010383 -0.016474 -0.003830 6.77233 7.13785 12.18547 -0.017450 0.024338 0.004809 14.83183 2.41315 12.18547 -0.017450 -0.024338 0.004809 11.91309 2.34577 8.45364 -0.014702 -0.000762 0.007621 3.85359 7.20523 8.45364 -0.014702 0.000762 0.007621 2.61520 9.27458 4.67443 0.000327 -0.047188 0.005838 10.67470 0.27642 4.67443 0.000327 0.047188 0.005838 2.74831 4.95454 12.38677 -0.008847 -0.007207 -0.029755 10.80781 4.59646 12.38677 -0.008847 0.007207 -0.029755 2.45997 4.73338 4.87132 -0.006384 0.011968 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0.001757 -0.033461 -0.044897 14.88526 9.11135 4.23580 0.001757 0.033461 -0.044897 5.53299 6.51859 9.85471 -0.014957 -0.010173 -0.018095 13.59249 3.03241 9.85471 -0.014957 0.010173 -0.018095 5.50791 7.87581 7.36722 0.054578 0.040021 -0.067040 13.56741 1.67519 7.36722 0.054578 -0.040021 -0.067040 6.92889 5.74948 9.79534 -0.015321 0.007700 0.004499 14.98839 3.80152 9.79534 -0.015321 -0.007700 0.004499 6.94489 8.59270 7.40922 0.020723 0.045149 0.030395 15.00439 0.95830 7.40922 0.020723 -0.045149 0.030395 9.38127 6.20146 12.15010 0.011066 -0.001764 -0.001948 1.32177 3.34954 12.15010 0.011066 0.001764 -0.001948 9.33311 8.25307 5.20390 -0.016900 0.015737 0.005254 1.27361 1.29793 5.20390 -0.016900 -0.015737 0.005254 9.33717 6.67940 5.51026 -0.020848 0.008340 0.013829 1.27767 2.87160 5.51026 -0.020848 -0.008340 0.013829 9.44109 7.76879 11.90552 0.005861 -0.007439 -0.002754 1.38159 1.78221 11.90552 0.005861 0.007439 -0.002754 7.22660 5.17126 6.79745 0.001793 -0.017701 0.034720 15.28610 4.37974 6.79745 0.001793 0.017701 0.034720 7.23138 9.11097 10.45497 -0.012798 -0.008105 -0.000945 15.29088 0.44003 10.45497 -0.012798 0.008105 -0.000945 6.81737 4.48543 5.42798 -0.005034 -0.008803 0.035226 14.87687 5.06557 5.42798 -0.005034 0.008803 0.035226 6.67055 0.37737 11.67665 -0.005929 -0.016990 -0.018430 14.73005 9.17363 11.67665 -0.005929 0.016990 -0.018430 ----------------------------------------------------------------------------------- total drift: 0.187923 0.000000 0.040574 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5718710492 eV energy without entropy= -647.5718710492 energy(sigma->0) = -647.57187105 d Force = 0.4508198E-02[ 0.295E-02, 0.607E-02] d Energy = 0.5252155E-02-0.744E-03 d Force =-0.1863748E+02[-0.186E+02,-0.187E+02] d Ewald =-0.1863747E+02-0.720E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2348683E-01 (-0.1265378E+01) number of electron 479.9999963 magnetization augmentation part 17.5278026 magnetization free energy = -0.640131594390E+03 energy without entropy= -0.640131594390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2644765E-01 (-0.2872703E-01) number of electron 479.9999963 magnetization augmentation part 17.5278154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8577 0.8577 free energy = -0.640158042043E+03 energy without entropy= -0.640158042043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1157344E-02 (-0.3261441E-03) number of electron 479.9999963 magnetization augmentation part 17.5278270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5815 1.0247 2.1383 free energy = -0.640156884700E+03 energy without entropy= -0.640156884700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2636167E-03 (-0.4283525E-03) number of electron 479.9999963 magnetization augmentation part 17.5278968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3391 2.2215 0.9987 0.7971 free energy = -0.640156621083E+03 energy without entropy= -0.640156621083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4790057E-04 (-0.8238501E-04) number of electron 479.9999963 magnetization augmentation part 17.5278968 magnetization free energy = -0.640156668984E+03 energy without entropy= -0.640156668984E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1417 2 -40.1417 3 -39.4214 4 -39.4214 5 -38.6821 6 -38.6821 7 -42.4322 8 -42.4322 9 -43.3732 10 -43.3732 11 -42.2874 12 -42.2874 13 -97.3777 14 -97.3777 15 -97.6372 16 -97.6372 17 -96.1502 18 -96.1502 19 -97.6151 20 -97.6151 21 -96.2868 22 -96.2868 23 -97.4704 24 -97.4704 25 -96.4027 26 -96.4027 27 -97.3788 28 -97.3788 29 -97.5173 30 -97.5173 31 -78.7223 32 -78.7223 33 -78.8919 34 -78.8919 35 -78.7428 36 -78.7428 37 -78.3598 38 -78.3598 39 -79.4640 40 -79.4640 41 -77.9888 42 -77.9888 43 -80.2612 44 -80.2612 45 -79.2347 46 -79.2347 47 -79.4382 48 -79.4382 49 -78.1744 50 -78.1744 51 -79.8457 52 -79.8457 53 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0.003 0.002 -0.000 0.002 -0.016 0.010 -0.114 0.014 -0.009 0.101 0.001 0.000 -0.001 0.002 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1229372 Edisp (eV): -7.41925 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 91684.93998 92910.49949************ 0.00000 0.00000 65.88922 Hartree 99382.84101 99826.71715-92234.44108 0.00000 -0.00000 50.85783 E(xc) -2038.69376 -2033.08116 -2042.86959 0.00000 0.00000 0.19298 Local ************************188804.35608 0.00000 0.00000 -117.01387 n-local 79.18913 82.51676 77.84292 0.00000 0.00000 -0.11342 augment -43.63643 -55.44656 -33.54611 0.00000 -0.00000 0.15711 Kinetic 8299.99279 8083.82896 8473.48978 -0.00000 0.00000 -0.68561 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.43570 -8.27667 -8.07834 0.00000 0.00000 0.11484 ------------------------------------------------------------------------------------- Total -6.66301 -7.63507 -4.06635 0.00000 0.00000 -0.60092 in kB -2.66698 -3.05607 -1.62763 0.00000 0.00000 -0.24053 external pressure = -2.45 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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2.31835 3.91211 0.042438 0.012378 -0.030872 12.03086 7.23265 3.91211 0.042438 -0.012378 -0.030872 1.22668 7.18313 6.55346 -0.000620 0.005703 -0.010017 9.28618 2.36787 6.55346 -0.000620 -0.005703 -0.010017 1.42052 7.17278 10.75596 0.008860 -0.001488 0.011157 9.48002 2.37822 10.75596 0.008860 0.001488 0.011157 4.08181 2.44463 8.60697 0.030050 0.065878 -0.010953 12.14131 7.10637 8.60697 0.030050 -0.065878 -0.010953 6.71992 7.23260 5.08792 -0.012479 0.009322 -0.001685 14.77942 2.31840 5.08792 -0.012479 -0.009322 -0.001685 6.77323 7.14002 12.18262 -0.021936 0.033769 0.031786 14.83273 2.41098 12.18262 -0.021936 -0.033769 0.031786 11.91160 2.34604 8.45007 -0.015261 -0.003137 0.011876 3.85210 7.20496 8.45007 -0.015261 0.003137 0.011876 2.61143 9.27566 4.66963 0.006491 -0.056707 0.007219 10.67093 0.27534 4.66963 0.006491 0.056707 0.007219 2.75154 4.95654 12.39067 -0.014918 -0.009790 -0.039453 10.81104 4.59446 12.39067 -0.014918 0.009790 -0.039453 2.45743 4.73027 4.87134 -0.006110 0.011100 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0.003200 0.017423 -0.024010 14.89189 9.11375 4.23668 0.003200 -0.017423 -0.024010 5.53170 6.51596 9.85642 -0.034382 0.001501 -0.018232 13.59120 3.03504 9.85642 -0.034382 -0.001501 -0.018232 5.50074 7.88332 7.36412 0.042421 0.032020 -0.057618 13.56024 1.66768 7.36412 0.042421 -0.032020 -0.057618 6.92535 5.74821 9.79653 0.003510 0.001343 0.008684 14.98485 3.80279 9.79653 0.003510 -0.001343 0.008684 6.93880 8.60093 7.40460 -0.031151 0.016621 -0.012280 14.99830 0.95007 7.40460 -0.031151 -0.016621 -0.012280 9.37857 6.20214 12.14429 0.024975 -0.009419 0.006522 1.31907 3.34886 12.14429 0.024975 0.009419 0.006522 9.33288 8.25586 5.20483 -0.054747 -0.040145 0.016868 1.27338 1.29514 5.20483 -0.054747 0.040145 0.016868 9.33905 6.68257 5.51736 -0.011667 -0.006285 0.018930 1.27955 2.86843 5.51736 -0.011667 0.006285 0.018930 9.44235 7.76979 11.90062 -0.002742 -0.017709 0.005461 1.38285 1.78121 11.90062 -0.002742 0.017709 0.005461 7.23065 5.17028 6.80365 -0.027591 -0.016729 -0.027772 15.29015 4.38072 6.80365 -0.027591 0.016729 -0.027772 7.23056 9.11404 10.45253 -0.019655 -0.009729 0.008656 15.29006 0.43696 10.45253 -0.019655 0.009729 0.008656 6.81310 4.48741 5.43239 0.002178 -0.028660 0.037189 14.87260 5.06359 5.43239 0.002178 0.028660 0.037189 6.66939 0.37936 11.67447 -0.006655 -0.001383 -0.010497 14.72889 9.17164 11.67447 -0.006655 0.001383 -0.010497 ----------------------------------------------------------------------------------- total drift: 0.060586 -0.000000 0.026200 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5759231794 eV energy without entropy= -647.5759231794 energy(sigma->0) = -647.57592318 d Force = 0.2563200E-02[-0.773E-03, 0.590E-02] d Energy = 0.4052130E-02-0.149E-02 d Force =-0.3711365E+02[-0.370E+02,-0.372E+02] d Ewald =-0.3711358E+02-0.646E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1285794E-02 (-0.1786381E+00) number of electron 479.9999965 magnetization augmentation part 17.5287360 magnetization free energy = -0.640155335289E+03 energy without entropy= -0.640155335289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3812066E-02 (-0.4159202E-02) number of electron 479.9999965 magnetization augmentation part 17.5283128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8793 0.8793 free energy = -0.640159147355E+03 energy without entropy= -0.640159147355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1383163E-03 (-0.4652336E-04) number of electron 479.9999965 magnetization augmentation part 17.5284756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5715 1.0267 2.1162 free energy = -0.640159009039E+03 energy without entropy= -0.640159009039E+03 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----------------------------------------------------------------------------------------------- -.361E+02 0.311E-11 -.712E+02 0.265E-12 -.568E-13 -.306E-11 0.363E+02 0.000E+00 0.713E+02 -.156E-02 -.815E-11 -.150E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97170 2.31752 3.91293 0.044100 0.013517 -0.033577 12.03120 7.23348 3.91293 0.044100 -0.013517 -0.033577 1.22705 7.18248 6.55161 -0.001650 0.003433 -0.008018 9.28655 2.36852 6.55161 -0.001650 -0.003433 -0.008018 1.42087 7.17303 10.75500 0.009428 -0.001294 0.012310 9.48037 2.37797 10.75500 0.009428 0.001294 0.012310 4.08188 2.44420 8.60625 0.028308 0.069702 -0.007810 12.14138 7.10680 8.60625 0.028308 -0.069702 -0.007810 6.72007 7.23247 5.08932 -0.013071 0.009488 -0.003730 14.77957 2.31853 5.08932 -0.013071 -0.009488 -0.003730 6.77339 7.14110 12.18182 -0.021659 0.034561 0.039448 14.83289 2.40990 12.18182 -0.021659 -0.034561 0.039448 11.91091 2.34611 8.44884 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8.42345 0.016921 -0.033339 0.004108 6.16468 2.32025 8.31251 0.014951 0.028993 -0.007745 14.22418 7.23075 8.31251 0.014951 -0.028993 -0.007745 4.09308 4.23932 7.56023 0.003314 -0.051594 -0.025712 12.15258 5.31168 7.56023 0.003314 0.051594 -0.025712 4.08100 0.61764 9.49648 0.013649 0.042393 0.006754 12.14050 8.93336 9.49648 0.013649 -0.042393 0.006754 4.24298 1.53531 6.61982 0.009573 -0.032044 -0.013607 12.30248 8.01569 6.61982 0.009573 0.032044 -0.013607 4.38820 3.40283 10.34966 0.020072 -0.020461 0.021860 12.44770 6.14817 10.34966 0.020072 0.020461 0.021860 7.31197 6.23601 3.23341 -0.018437 -0.055253 -0.056877 15.37147 3.31499 3.23341 -0.018437 0.055253 -0.056877 7.26527 8.10451 14.05031 0.035725 -0.003398 -0.009477 15.32477 1.44649 14.05031 0.035725 0.003398 -0.009477 4.74995 6.95127 4.50862 -0.021147 0.050118 0.002999 12.80945 2.59973 4.50862 -0.021147 -0.050118 0.002999 4.76986 7.32374 12.68873 0.025134 0.024362 -0.047111 12.82936 2.22726 12.68873 0.025134 -0.024362 -0.047111 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14.01603 -0.003734 0.006332 -0.020811 14.44428 4.31561 14.01603 -0.003734 -0.006332 -0.020811 7.12245 8.94289 3.10268 -0.010922 0.022377 0.070996 15.18195 0.60811 3.10268 -0.010922 -0.022377 0.070996 6.75984 4.38198 12.75061 0.001488 -0.006951 0.007242 14.81934 5.16902 12.75061 0.001488 0.006951 0.007242 6.83489 0.43650 4.23681 -0.005453 -0.004572 -0.026211 14.89439 9.11450 4.23681 -0.005453 0.004572 -0.026211 5.53093 6.51500 9.85691 -0.028665 0.002804 -0.011319 13.59043 3.03600 9.85691 -0.028665 -0.002804 -0.011319 5.49842 7.88638 7.36249 0.012482 0.017533 -0.032450 13.55792 1.66462 7.36249 0.012482 -0.017533 -0.032450 6.92406 5.74775 9.79705 0.013838 -0.006606 0.004824 14.98356 3.80325 9.79705 0.013838 0.006606 0.004824 6.93627 8.60414 7.40278 -0.045680 0.007933 -0.020698 14.99577 0.94686 7.40278 -0.045680 -0.007933 -0.020698 9.37777 6.20232 12.14217 0.019715 -0.002148 0.006645 1.31827 3.34868 12.14217 0.019715 0.002148 0.006645 9.33234 8.25657 5.20531 -0.046709 -0.031795 0.018266 1.27284 1.29443 5.20531 -0.046709 0.031795 0.018266 9.33966 6.68369 5.52016 -0.011344 -0.004569 0.018768 1.28016 2.86731 5.52016 -0.011344 0.004569 0.018768 9.44280 7.77002 11.89884 -0.007257 -0.019302 0.008189 1.38330 1.78098 11.89884 -0.007257 0.019302 0.008189 7.23193 5.16977 6.80574 -0.037879 -0.011873 -0.045339 15.29143 4.38123 6.80574 -0.037879 0.011873 -0.045339 7.23010 9.11511 10.45169 -0.014043 -0.008144 -0.003857 15.28960 0.43589 10.45169 -0.014043 0.008144 -0.003857 6.81153 4.48791 5.43434 0.002490 -0.017126 0.042681 14.87103 5.06309 5.43434 0.002490 0.017126 0.042681 6.66890 0.38009 11.67357 -0.006956 0.003676 -0.008241 14.72840 9.17091 11.67357 -0.006956 -0.003676 -0.008241 ----------------------------------------------------------------------------------- total drift: 0.148663 -0.000000 -0.023055 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5793096424 eV energy without entropy= -647.5793096424 energy(sigma->0) = -647.57930964 d Force = 0.2918642E-02[ 0.159E-02, 0.424E-02] d Energy = 0.3386463E-02-0.468E-03 d Force =-0.1323183E+02[-0.132E+02,-0.132E+02] d Ewald =-0.1323183E+02 0.196E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003386 1 .order -0.002919 -0.004243 -0.001595 (g-gl).g = 0.326E-01 g.g = 0.267E-01 gl.gl = 0.379E-01 g(Force) = 0.267E-01 g(Stress)= 0.000E+00 ortho =-0.197E-02 gamma = 0.86131 trial = 0.16985 opt step = 0.21368 (harmonic = 0.27215) maximal distance =0.00579438 next E = -647.579523 (d E = -0.00360) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.4455308E-04 (-0.1212251E-01) number of electron 479.9999966 magnetization augmentation part 17.5289344 magnetization free energy = -0.640159053592E+03 energy without entropy= -0.640159053592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2547258E-03 (-0.2817753E-03) number of electron 479.9999966 magnetization augmentation part 17.5287258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9448 0.9448 free energy = -0.640159308318E+03 energy without entropy= -0.640159308318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.3151978E-05 (-0.3116009E-05) number of electron 479.9999966 magnetization augmentation part 17.5287258 magnetization free energy = -0.640159305166E+03 energy without entropy= -0.640159305166E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1417 2 -40.1417 3 -39.4224 4 -39.4224 5 -38.6838 6 -38.6838 7 -42.4378 8 -42.4378 9 -43.3749 10 -43.3749 11 -42.2873 12 -42.2873 13 -97.3791 14 -97.3791 15 -97.6404 16 -97.6404 17 -96.1481 18 -96.1481 19 -97.6208 20 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energies occupation 1 -32.8656 2.00000 2 -32.8656 2.00000 3 -32.1371 2.00000 4 -32.1371 2.00000 5 -31.4002 2.00000 6 -31.4002 2.00000 7 -24.9351 2.00000 8 -24.9351 2.00000 9 -24.4609 2.00000 10 -24.4608 2.00000 11 -24.1527 2.00000 12 -24.1525 2.00000 13 -24.0528 2.00000 14 -24.0522 2.00000 15 -24.0233 2.00000 16 -24.0233 2.00000 17 -23.9326 2.00000 18 -23.9326 2.00000 19 -23.7406 2.00000 20 -23.7406 2.00000 21 -23.6511 2.00000 22 -23.6510 2.00000 23 -23.5310 2.00000 24 -23.5310 2.00000 25 -23.4175 2.00000 26 -23.4175 2.00000 27 -23.3009 2.00000 28 -23.2975 2.00000 29 -23.2756 2.00000 30 -23.2725 2.00000 31 -23.1628 2.00000 32 -23.1626 2.00000 33 -22.9507 2.00000 34 -22.9500 2.00000 35 -22.9031 2.00000 36 -22.9022 2.00000 37 -22.7111 2.00000 38 -22.7108 2.00000 39 -22.6784 2.00000 40 -22.6784 2.00000 41 -22.5160 2.00000 42 -22.5158 2.00000 43 -17.3086 2.00000 44 -17.3042 2.00000 45 -17.2373 2.00000 46 -17.2327 2.00000 47 -17.1561 2.00000 48 -17.1463 2.00000 49 -17.0767 2.00000 50 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1.29425 5.20544 -0.044046 0.029642 0.019300 9.33981 6.68399 5.52088 -0.010495 -0.004243 0.019219 1.28031 2.86701 5.52088 -0.010495 0.004243 0.019219 9.44292 7.77008 11.89838 -0.008322 -0.019890 0.008894 1.38342 1.78092 11.89838 -0.008322 0.019890 0.008894 7.23226 5.16964 6.80628 -0.040206 -0.010671 -0.049660 15.29176 4.38136 6.80628 -0.040206 0.010671 -0.049660 7.22998 9.11538 10.45148 -0.012258 -0.007547 -0.006916 15.28948 0.43562 10.45148 -0.012258 0.007547 -0.006916 6.81112 4.48804 5.43484 0.003005 -0.014426 0.044122 14.87062 5.06296 5.43484 0.003005 0.014426 0.044122 6.66877 0.38028 11.67333 -0.006540 0.005203 -0.007729 14.72827 9.17072 11.67333 -0.006540 -0.005203 -0.007729 ----------------------------------------------------------------------------------- total drift: 0.098504 -0.000000 -0.059906 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5798651102 eV energy without entropy= -647.5798651102 energy(sigma->0) = -647.57986511 d Force = 0.4597868E-03[ 0.508E-03, 0.412E-03] d Energy = 0.5554678E-03-0.957E-04 d Force =-0.3410451E+01[-0.341E+01,-0.341E+01] d Ewald =-0.3410451E+01 0.122E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.6462356E-03 (-0.4706174E-01) number of electron 479.9999968 magnetization augmentation part 17.5292767 magnetization free energy = -0.640158662082E+03 energy without entropy= -0.640158662082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.9521424E-03 (-0.1043563E-02) number of electron 479.9999968 magnetization augmentation part 17.5289898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8758 0.8758 free energy = -0.640159614224E+03 energy without entropy= -0.640159614224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.3671726E-04 (-0.1147812E-04) number of electron 479.9999968 magnetization augmentation part 17.5289898 magnetization free energy = -0.640159577507E+03 energy without entropy= -0.640159577507E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1417 2 -40.1417 3 -39.4228 4 -39.4228 5 -38.6843 6 -38.6843 7 -42.4395 8 -42.4395 9 -43.3755 10 -43.3755 11 -42.2872 12 -42.2872 13 -97.3794 14 -97.3794 15 -97.6417 16 -97.6417 17 -96.1471 18 -96.1471 19 -97.6228 20 -97.6228 21 -96.2898 22 -96.2898 23 -97.4714 24 -97.4714 25 -96.3997 26 -96.3997 27 -97.3827 28 -97.3827 29 -97.5204 30 -97.5204 31 -78.7277 32 -78.7277 33 -78.8939 34 -78.8939 35 -78.7446 36 -78.7446 37 -78.3637 38 -78.3637 39 -79.4707 40 -79.4707 41 -77.9927 42 -77.9927 43 -80.2571 44 -80.2571 45 -79.2280 46 -79.2280 47 -79.4421 48 -79.4421 49 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130 -41.4825 131 -42.4315 132 -42.4315 133 -41.9377 134 -41.9377 135 -42.6730 136 -42.6730 137 -41.5747 138 -41.5747 E-fermi : -3.5101 XC(G=0): -3.6842 alpha+bet : -2.6498 Fermi energy: -3.5100565212 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8657 2.00000 2 -32.8657 2.00000 3 -32.1375 2.00000 4 -32.1375 2.00000 5 -31.4007 2.00000 6 -31.4007 2.00000 7 -24.9359 2.00000 8 -24.9359 2.00000 9 -24.4654 2.00000 10 -24.4653 2.00000 11 -24.1522 2.00000 12 -24.1513 2.00000 13 -24.0530 2.00000 14 -24.0526 2.00000 15 -24.0241 2.00000 16 -24.0228 2.00000 17 -23.9296 2.00000 18 -23.9296 2.00000 19 -23.7391 2.00000 20 -23.7384 2.00000 21 -23.6538 2.00000 22 -23.6537 2.00000 23 -23.5339 2.00000 24 -23.5330 2.00000 25 -23.4199 2.00000 26 -23.4183 2.00000 27 -23.3006 2.00000 28 -23.2989 2.00000 29 -23.2776 2.00000 30 -23.2756 2.00000 31 -23.1631 2.00000 32 -23.1630 2.00000 33 -22.9522 2.00000 34 -22.9514 2.00000 35 -22.9046 2.00000 36 -22.9039 2.00000 37 -22.7129 2.00000 38 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-0.045281 0.008201 -0.058686 7.22974 9.11594 10.45105 -0.009189 -0.006810 -0.012636 15.28924 0.43506 10.45105 -0.009189 0.006810 -0.012636 6.81031 4.48830 5.43585 0.003554 -0.007862 0.047269 14.86981 5.06270 5.43585 0.003554 0.007862 0.047269 6.66852 0.38065 11.67287 -0.006208 0.007445 -0.006571 14.72802 9.17035 11.67287 -0.006208 -0.007445 -0.006571 ----------------------------------------------------------------------------------- total drift: 0.098101 0.000000 -0.110257 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5806750587 eV energy without entropy= -647.5806750587 energy(sigma->0) = -647.58067506 d Force = 0.7776510E-03[ 0.539E-03, 0.102E-02] d Energy = 0.8099485E-03-0.323E-04 d Force =-0.6815249E+01[-0.681E+01,-0.682E+01] d Ewald =-0.6815250E+01 0.830E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4347945E-02 (-0.1882652E+00) number of electron 479.9999971 magnetization augmentation part 17.5300174 magnetization free energy = -0.640155266280E+03 energy without entropy= -0.640155266280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3785746E-02 (-0.4147967E-02) number of electron 479.9999971 magnetization augmentation part 17.5295969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8763 0.8763 free energy = -0.640159052026E+03 energy without entropy= -0.640159052026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1535554E-03 (-0.4836639E-04) number of electron 479.9999971 magnetization augmentation part 17.5297117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5786 1.0263 2.1309 free energy = -0.640158898471E+03 energy without entropy= -0.640158898471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7334016E-05 (-0.5808251E-04) number of electron 479.9999971 magnetization augmentation part 17.5297117 magnetization free energy = -0.640158891137E+03 energy without entropy= -0.640158891137E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1415 2 -40.1415 3 -39.4229 4 -39.4229 5 -38.6858 6 -38.6858 7 -42.4440 8 -42.4440 9 -43.3770 10 -43.3770 11 -42.2870 12 -42.2870 13 -97.3800 14 -97.3800 15 -97.6438 16 -97.6438 17 -96.1460 18 -96.1460 19 -97.6257 20 -97.6257 21 -96.2904 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0.024512 -0.007930 1.49850 1.64910 8.64474 -0.021885 -0.024512 -0.007930 6.71431 3.12913 8.46061 -0.001314 0.021530 0.006638 14.77381 6.42187 8.46061 -0.001314 -0.021530 0.006638 6.70496 1.56798 8.65276 0.012058 -0.042567 0.009230 14.76446 7.98302 8.65276 0.012058 0.042567 0.009230 11.63767 5.21407 6.72278 0.002769 0.016660 0.022099 3.57817 4.33693 6.72278 0.002769 -0.016660 0.022099 11.76165 9.01762 10.42183 -0.024145 0.027035 -0.010658 3.70215 0.53338 10.42183 -0.024145 -0.027035 -0.010658 4.06654 5.12746 7.98666 0.005338 0.003917 0.001857 12.12604 4.42354 7.98666 0.005338 -0.003917 0.001857 4.02856 9.26665 9.11002 -0.021023 -0.029434 0.004781 12.08806 0.28435 9.11002 -0.021023 0.029434 0.004781 11.84154 5.63874 10.96077 0.029123 0.016918 0.011601 3.78204 3.91226 10.96077 0.029123 -0.016918 0.011601 11.82966 8.81839 6.28468 0.022643 -0.044292 0.031648 3.77016 0.73261 6.28468 0.022643 0.044292 0.031648 5.12457 3.06257 10.92678 -0.014479 0.011857 0.025947 13.18407 6.48843 10.92678 -0.014479 -0.011857 0.025947 5.20488 1.35942 6.55571 -0.065034 -0.000612 0.012554 13.26438 8.19158 6.55571 -0.065034 0.000612 0.012554 0.13036 1.12846 13.97124 0.037828 0.009887 -0.035118 8.18986 8.42254 13.97124 0.037828 -0.009887 -0.035118 0.07747 3.81519 3.44607 -0.130343 -0.058666 0.018362 8.13697 5.73581 3.44607 -0.130343 0.058666 0.018362 6.67877 5.56421 2.93047 -0.020798 -0.063203 -0.001946 14.73827 3.98679 2.93047 -0.020798 0.063203 -0.001946 6.73296 8.89776 14.24213 -0.004761 -0.014274 -0.008014 14.79246 0.65324 14.24213 -0.004761 0.014274 -0.008014 12.21891 3.36345 4.72179 -0.001912 0.026177 0.002894 4.15941 6.18755 4.72179 -0.001912 -0.026177 0.002894 12.25019 1.43650 12.53470 0.018114 0.001719 0.019694 4.19069 8.11450 12.53470 0.018114 -0.001719 0.019694 4.16789 6.53458 12.65595 0.010500 -0.013043 0.026355 12.22739 3.01642 12.65595 0.010500 0.013043 0.026355 4.14588 7.73331 4.47113 0.031327 -0.012110 -0.016216 12.20538 1.81769 4.47113 0.031327 0.012110 -0.016216 6.38328 5.23694 14.01495 -0.023654 0.002998 0.023956 14.44278 4.31406 14.01495 -0.023654 -0.002998 0.023956 7.12923 8.94198 3.10664 0.051787 -0.001120 -0.057599 15.18873 0.60902 3.10664 0.051787 0.001120 -0.057599 6.76124 4.38387 12.75078 0.001288 0.005500 0.015193 14.82074 5.16713 12.75078 0.001288 -0.005500 0.015193 6.83940 0.43515 4.23704 -0.019593 -0.043816 -0.029382 14.89890 9.11585 4.23704 -0.019593 0.043816 -0.029382 5.52955 6.51325 9.85779 -0.017039 0.005169 0.001254 13.58905 3.03775 9.85779 -0.017039 -0.005169 0.001254 5.49421 7.89192 7.35955 -0.043132 -0.009381 0.015812 13.55371 1.65908 7.35955 -0.043132 0.009381 0.015812 6.92172 5.74691 9.79798 0.033728 -0.020677 -0.001092 14.98122 3.80409 9.79798 0.033728 0.020677 -0.001092 6.93169 8.60993 7.39949 -0.071361 -0.006900 -0.035667 14.99119 0.94107 7.39949 -0.071361 0.006900 -0.035667 9.37632 6.20264 12.13835 0.011355 0.011220 0.007106 1.31682 3.34836 12.13835 0.011355 -0.011220 0.007106 9.33137 8.25785 5.20619 -0.031376 -0.017291 0.021921 1.27187 1.29315 5.20619 -0.031376 0.017291 0.021921 9.34075 6.68573 5.52523 -0.009084 -0.001854 0.019620 1.28125 2.86527 5.52523 -0.009084 0.001854 0.019620 9.44362 7.77043 11.89561 -0.013397 -0.021751 0.013855 1.38412 1.78057 11.89561 -0.013397 0.021751 0.013855 7.23425 5.16886 6.80951 -0.055426 -0.003151 -0.076373 15.29375 4.38214 6.80951 -0.055426 0.003151 -0.076373 7.22926 9.11704 10.45018 -0.003202 -0.005288 -0.024866 15.28876 0.43396 10.45018 -0.003202 0.005288 -0.024866 6.80868 4.48882 5.43786 0.004536 0.006608 0.054148 14.86818 5.06218 5.43786 0.004536 -0.006608 0.054148 6.66802 0.38141 11.67194 -0.006011 0.011987 -0.004648 14.72752 9.16959 11.67194 -0.006011 -0.011987 -0.004648 ----------------------------------------------------------------------------------- total drift: 0.104980 0.000000 -0.150879 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5810671512 eV energy without entropy= -647.5810671512 energy(sigma->0) = -647.58106715 d Force =-0.5633066E-04[-0.119E-02, 0.108E-02] d Energy = 0.3920925E-03-0.448E-03 d Force =-0.1360788E+02[-0.136E+02,-0.136E+02] d Ewald =-0.1360788E+02 0.574E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4683601E-03 (-0.5191571E-01) number of electron 479.9999969 magnetization augmentation part 17.5297360 magnetization free energy = -0.640158430110E+03 energy without entropy= -0.640158430110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1083623E-02 (-0.1165003E-02) number of electron 479.9999969 magnetization augmentation part 17.5300165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7994 0.7994 free energy = -0.640159513733E+03 energy without entropy= -0.640159513733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 0.5590749E-04 (-0.1173562E-04) number of electron 479.9999969 magnetization augmentation part 17.5300165 magnetization free energy = -0.640159457826E+03 energy without entropy= -0.640159457826E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1420 2 -40.1420 3 -39.4231 4 -39.4231 5 -38.6857 6 -38.6857 7 -42.4436 8 -42.4436 9 -43.3772 10 -43.3772 11 -42.2872 12 -42.2872 13 -97.3807 14 -97.3807 15 -97.6437 16 -97.6437 17 -96.1470 18 -96.1470 19 -97.6246 20 -97.6246 21 -96.2902 22 -96.2902 23 -97.4725 24 -97.4725 25 -96.3988 26 -96.3988 27 -97.3847 28 -97.3847 29 -97.5212 30 -97.5212 31 -78.7294 32 -78.7294 33 -78.8965 34 -78.8965 35 -78.7465 36 -78.7465 37 -78.3673 38 -78.3673 39 -79.4740 40 -79.4740 41 -77.9951 42 -77.9951 43 -80.2574 44 -80.2574 45 -79.2275 46 -79.2275 47 -79.4445 48 -79.4445 49 -78.1781 50 -78.1781 51 -79.8528 52 -79.8528 53 -78.5577 54 -78.5577 55 -79.1486 56 -79.1486 57 -78.6268 58 -78.6268 59 -79.4703 60 -79.4703 61 -78.1565 62 -78.1565 63 -79.1729 64 -79.1729 65 -78.2894 66 -78.2894 67 -42.2336 68 -42.2336 69 -42.1718 70 -42.1718 71 -42.3509 72 -42.3509 73 -42.4002 74 -42.4002 75 -42.3371 76 -42.3371 77 -41.3985 78 -41.3985 79 -42.1994 80 -42.1994 81 -42.0416 82 -42.0416 83 -41.1321 84 -41.1321 85 -42.8936 86 -42.8936 87 -41.2635 88 -41.2635 89 -43.1780 90 -43.1780 91 -42.9186 92 -42.9186 93 -43.8152 94 -43.8152 95 -44.1174 96 -44.1174 97 -43.0817 98 -43.0817 99 -42.8890 100 -42.8890 101 -41.5400 102 -41.5400 103 -41.4266 104 -41.4266 105 -42.7791 106 -42.7791 107 -42.6322 108 -42.6322 109 -43.8576 110 -43.8576 111 -41.6044 112 -41.6044 113 -42.9585 114 -42.9585 115 -42.2326 116 -42.2326 117 -42.3769 118 -42.3769 119 -42.1347 120 -42.1347 121 -42.3668 122 -42.3668 123 -41.4305 124 -41.4305 125 -42.8215 126 -42.8215 127 -43.0151 128 -43.0151 129 -41.4805 130 -41.4805 131 -42.4248 132 -42.4248 133 -41.9406 134 -41.9406 135 -42.6744 136 -42.6744 137 -41.5745 138 -41.5745 E-fermi : -3.5104 XC(G=0): -3.6841 alpha+bet : -2.6498 Fermi energy: -3.5104086403 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8661 2.00000 2 -32.8661 2.00000 3 -32.1379 2.00000 4 -32.1379 2.00000 5 -31.4020 2.00000 6 -31.4020 2.00000 7 -24.9357 2.00000 8 -24.9356 2.00000 9 -24.4703 2.00000 10 -24.4701 2.00000 11 -24.1528 2.00000 12 -24.1519 2.00000 13 -24.0535 2.00000 14 -24.0531 2.00000 15 -24.0259 2.00000 16 -24.0246 2.00000 17 -23.9252 2.00000 18 -23.9252 2.00000 19 -23.7378 2.00000 20 -23.7372 2.00000 21 -23.6574 2.00000 22 -23.6573 2.00000 23 -23.5370 2.00000 24 -23.5361 2.00000 25 -23.4221 2.00000 26 -23.4206 2.00000 27 -23.3029 2.00000 28 -23.3010 2.00000 29 -23.2809 2.00000 30 -23.2787 2.00000 31 -23.1638 2.00000 32 -23.1637 2.00000 33 -22.9556 2.00000 34 -22.9548 2.00000 35 -22.9065 2.00000 36 -22.9058 2.00000 37 -22.7140 2.00000 38 -22.7112 2.00000 39 -22.6795 2.00000 40 -22.6772 2.00000 41 -22.5206 2.00000 42 -22.5203 2.00000 43 -17.3192 2.00000 44 -17.3170 2.00000 45 -17.2367 2.00000 46 -17.2240 2.00000 47 -17.1557 2.00000 48 -17.1540 2.00000 49 -17.0789 2.00000 50 -17.0633 2.00000 51 -17.0160 2.00000 52 -16.9937 2.00000 53 -16.9745 2.00000 54 -16.9499 2.00000 55 -16.3904 2.00000 56 -16.3897 2.00000 57 -16.2542 2.00000 58 -16.2539 2.00000 59 -16.2329 2.00000 60 -16.2284 2.00000 61 -16.0097 2.00000 62 -16.0096 2.00000 63 -15.8772 2.00000 64 -15.8761 2.00000 65 -15.7516 2.00000 66 -15.7507 2.00000 67 -15.6234 2.00000 68 -15.6212 2.00000 69 -15.5919 2.00000 70 -15.5917 2.00000 71 -15.5800 2.00000 72 -15.5781 2.00000 73 -14.8808 2.00000 74 -14.8801 2.00000 75 -14.8527 2.00000 76 -14.8520 2.00000 77 -14.8155 2.00000 78 -14.8155 2.00000 79 -12.6923 2.00000 80 -12.6878 2.00000 81 -12.2734 2.00000 82 -12.2732 2.00000 83 -12.0734 2.00000 84 -12.0721 2.00000 85 -12.0675 2.00000 86 -12.0595 2.00000 87 -11.8100 2.00000 88 -11.7810 2.00000 89 -11.6856 2.00000 90 -11.6828 2.00000 91 -11.6286 2.00000 92 -11.6092 2.00000 93 -11.5874 2.00000 94 -11.5866 2.00000 95 -11.4627 2.00000 96 -11.4610 2.00000 97 -11.2768 2.00000 98 -11.2479 2.00000 99 -11.2412 2.00000 100 -11.2352 2.00000 101 -11.1830 2.00000 102 -11.1631 2.00000 103 -11.0351 2.00000 104 -11.0339 2.00000 105 -10.8244 2.00000 106 -10.8121 2.00000 107 -10.8001 2.00000 108 -10.7749 2.00000 109 -10.6795 2.00000 110 -10.5783 2.00000 111 -10.4546 2.00000 112 -10.3908 2.00000 113 -10.3564 2.00000 114 -10.3557 2.00000 115 -10.2390 2.00000 116 -10.1977 2.00000 117 -9.5125 2.00000 118 -9.4553 2.00000 119 -9.2661 2.00000 120 -9.2438 2.00000 121 -9.2363 2.00000 122 -9.2099 2.00000 123 -9.2015 2.00000 124 -9.1989 2.00000 125 -9.1730 2.00000 126 -9.0557 2.00000 127 -8.7411 2.00000 128 -8.6714 2.00000 129 -8.6394 2.00000 130 -8.6174 2.00000 131 -8.6087 2.00000 132 -8.5048 2.00000 133 -8.4260 2.00000 134 -8.3945 2.00000 135 -8.3815 2.00000 136 -8.3760 2.00000 137 -8.3301 2.00000 138 -8.2791 2.00000 139 -8.1623 2.00000 140 -8.1576 2.00000 141 -8.0613 2.00000 142 -7.9573 2.00000 143 -7.9177 2.00000 144 -7.8536 2.00000 145 -7.8355 2.00000 146 -7.7711 2.00000 147 -7.7263 2.00000 148 -7.7251 2.00000 149 -7.6056 2.00000 150 -7.4611 2.00000 151 -7.2222 2.00000 152 -7.2054 2.00000 153 -6.7856 2.00000 154 -6.7710 2.00000 155 -6.6035 2.00000 156 -6.5922 2.00000 157 -6.4897 2.00000 158 -6.4823 2.00000 159 -6.4383 2.00000 160 -6.4139 2.00000 161 -6.2313 2.00000 162 -6.1959 2.00000 163 -6.1944 2.00000 164 -6.1860 2.00000 165 -6.1430 2.00000 166 -6.1011 2.00000 167 -6.0312 2.00000 168 -6.0285 2.00000 169 -5.8454 2.00000 170 -5.8392 2.00000 171 -5.7466 2.00000 172 -5.7398 2.00000 173 -5.7021 2.00000 174 -5.6579 2.00000 175 -5.6147 2.00000 176 -5.5653 2.00000 177 -5.5380 2.00000 178 -5.5292 2.00000 179 -5.4927 2.00000 180 -5.4830 2.00000 181 -5.4426 2.00000 182 -5.4350 2.00000 183 -5.4315 2.00000 184 -5.4290 2.00000 185 -5.4030 2.00000 186 -5.3950 2.00000 187 -5.3814 2.00000 188 -5.3599 2.00000 189 -5.3499 2.00000 190 -5.3194 2.00000 191 -5.3162 2.00000 192 -5.3121 2.00000 193 -5.2922 2.00000 194 -5.2690 2.00000 195 -5.2560 2.00000 196 -5.2544 2.00000 197 -5.2445 2.00000 198 -5.2393 2.00000 199 -5.2275 2.00000 200 -5.2104 2.00000 201 -5.2056 2.00000 202 -5.1918 2.00000 203 -5.1483 2.00000 204 -5.1377 2.00000 205 -5.1131 2.00000 206 -5.1070 2.00000 207 -5.0939 2.00000 208 -5.0754 2.00000 209 -5.0613 2.00000 210 -5.0339 2.00000 211 -5.0271 2.00000 212 -5.0141 2.00000 213 -5.0113 2.00000 214 -5.0042 2.00000 215 -4.9864 2.00000 216 -4.9824 2.00000 217 -4.9671 2.00000 218 -4.9566 2.00000 219 -4.9164 2.00000 220 -4.9042 2.00000 221 -4.8381 2.00000 222 -4.8324 2.00000 223 -4.3057 2.00000 224 -4.3026 2.00000 225 -4.2431 2.00000 226 -4.2102 2.00000 227 -4.1418 2.00000 228 -4.0846 2.00000 229 -4.0602 2.00000 230 -4.0365 2.00000 231 -4.0186 2.00000 232 -3.9908 2.00000 233 -3.9876 2.00000 234 -3.9734 2.00000 235 -3.9232 2.00000 236 -3.8579 2.00000 237 -3.8197 2.00000 238 -3.8026 2.00000 239 -3.7728 2.00000 240 -3.7711 2.00000 241 -0.2270 0.00000 242 0.2930 0.00000 243 0.7102 0.00000 244 0.8984 0.00000 245 1.2747 0.00000 246 1.3164 0.00000 247 1.4662 0.00000 248 1.5221 0.00000 249 1.7126 0.00000 250 1.7251 0.00000 251 1.7720 0.00000 252 1.9505 0.00000 253 2.0419 0.00000 254 2.1116 0.00000 255 2.1643 0.00000 256 2.1824 0.00000 257 2.2230 0.00000 258 2.3822 0.00000 259 2.4084 0.00000 260 2.5106 0.00000 261 2.5402 0.00000 262 2.6557 0.00000 263 2.6726 0.00000 264 2.7175 0.00000 265 2.7362 0.00000 266 2.7553 0.00000 267 2.8262 0.00000 268 2.8597 0.00000 269 2.9069 0.00000 270 3.0021 0.00000 271 3.0306 0.00000 272 3.0408 0.00000 273 3.0691 0.00000 274 3.1056 0.00000 275 3.1424 0.00000 276 3.1758 0.00000 277 3.2134 0.00000 278 3.2177 0.00000 279 3.2997 0.00000 280 3.3317 0.00000 281 3.3973 0.00000 282 3.4130 0.00000 283 3.4486 0.00000 284 3.4511 0.00000 285 3.4816 0.00000 286 3.4937 0.00000 287 3.5208 0.00000 288 3.5682 0.00000 289 3.5917 0.00000 290 3.6013 0.00000 291 3.6462 0.00000 292 3.6538 0.00000 293 3.6678 0.00000 294 3.7203 0.00000 295 3.7504 0.00000 296 3.7999 0.00000 297 3.8575 0.00000 298 3.8625 0.00000 299 3.8724 0.00000 300 3.9211 0.00000 301 3.9533 0.00000 302 4.0284 0.00000 303 4.0558 0.00000 304 4.0651 0.00000 305 4.0787 0.00000 306 4.0855 0.00000 307 4.1104 0.00000 308 4.1191 0.00000 309 4.1443 0.00000 310 4.1575 0.00000 311 4.1631 0.00000 312 4.1860 0.00000 313 4.1924 0.00000 314 4.2859 0.00000 315 4.2896 0.00000 316 4.2904 0.00000 317 4.3560 0.00000 318 4.3725 0.00000 319 4.3832 0.00000 320 4.4393 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.8661 2.00000 2 -32.8661 2.00000 3 -32.1379 2.00000 4 -32.1379 2.00000 5 -31.4020 2.00000 6 -31.4020 2.00000 7 -24.9356 2.00000 8 -24.9356 2.00000 9 -24.4703 2.00000 10 -24.4701 2.00000 11 -24.1521 2.00000 12 -24.1519 2.00000 13 -24.0538 2.00000 14 -24.0531 2.00000 15 -24.0255 2.00000 16 -24.0255 2.00000 17 -23.9252 2.00000 18 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4.33739 6.72347 0.006152 -0.016493 0.026236 11.76176 9.01791 10.42147 -0.023721 0.027273 -0.010708 3.70226 0.53309 10.42147 -0.023721 -0.027273 -0.010708 4.06699 5.12751 7.98771 0.004478 0.006529 0.001442 12.12649 4.42349 7.98771 0.004478 -0.006529 0.001442 4.02921 9.26678 9.10940 -0.021330 -0.025789 0.007335 12.08871 0.28422 9.10940 -0.021330 0.025789 0.007335 11.84171 5.63903 10.96099 0.025468 0.014410 0.010546 3.78221 3.91197 10.96099 0.025468 -0.014410 0.010546 11.83041 8.81813 6.28500 0.013795 -0.026865 0.023991 3.77091 0.73287 6.28500 0.013795 0.026865 0.023991 5.12449 3.06226 10.92747 -0.020763 0.014557 0.016765 13.18399 6.48874 10.92747 -0.020763 -0.014557 0.016765 5.20476 1.36122 6.55604 -0.054542 -0.004069 0.010550 13.26426 8.18978 6.55604 -0.054542 0.004069 0.010550 0.12935 1.12954 13.97091 0.034660 0.011791 -0.033966 8.18885 8.42146 13.97091 0.034660 -0.011791 -0.033966 0.07630 3.81349 3.44415 -0.101574 -0.041513 0.025260 8.13580 5.73751 3.44415 -0.101574 0.041513 0.025260 6.67757 5.56418 2.92913 0.011207 -0.029810 0.014610 14.73707 3.98682 2.92913 0.011207 0.029810 0.014610 6.73269 8.89653 14.24282 -0.022494 0.010439 -0.003153 14.79219 0.65447 14.24282 -0.022494 -0.010439 -0.003153 12.21858 3.36232 4.72194 -0.004003 0.031929 0.003634 4.15908 6.18868 4.72194 -0.004003 -0.031929 0.003634 12.25001 1.43720 12.53371 0.016569 -0.000857 0.019955 4.19051 8.11380 12.53371 0.016569 0.000857 0.019955 4.16786 6.53375 12.65537 0.013255 -0.007428 0.026690 12.22736 3.01725 12.65537 0.013255 0.007428 0.026690 4.14615 7.73428 4.47133 0.031135 -0.011698 -0.016677 12.20565 1.81672 4.47133 0.031135 0.011698 -0.016677 6.38373 5.23648 14.01528 -0.017579 0.004232 0.010841 14.44323 4.31452 14.01528 -0.017579 -0.004232 0.010841 7.12720 8.94225 3.10546 0.035201 0.005681 -0.019168 15.18670 0.60875 3.10546 0.035201 -0.005681 -0.019168 6.76082 4.38331 12.75073 0.001761 0.001984 0.012948 14.82032 5.16769 12.75073 0.001761 -0.001984 0.012948 6.83805 0.43555 4.23697 -0.014050 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-0.050306 0.005800 -0.066608 7.22951 9.11646 10.45063 -0.006604 -0.005841 -0.018991 15.28901 0.43454 10.45063 -0.006604 0.005841 -0.018991 6.80954 4.48855 5.43681 0.003831 -0.000190 0.051168 14.86904 5.06245 5.43681 0.003831 0.000190 0.051168 6.66828 0.38101 11.67243 -0.006354 0.010065 -0.005854 14.72778 9.16999 11.67243 -0.006354 -0.010065 -0.005854 ----------------------------------------------------------------------------------- total drift: 0.085190 -0.000000 -0.109073 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5810673160 eV energy without entropy= -647.5810673160 energy(sigma->0) = -647.58106732 d Force = 0.1724747E-03[-0.280E-03, 0.625E-03] d Energy = 0.1647876E-06 0.172E-03 d Force = 0.7137847E+01[ 0.714E+01, 0.713E+01] d Ewald = 0.7137847E+01 0.892E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.7747621E-03 (-0.2043525E-01) number of electron 479.9999970 magnetization augmentation part 17.5296990 magnetization free energy = -0.640158738971E+03 energy without entropy= -0.640158738971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4833650E-03 (-0.5131638E-03) number of electron 479.9999970 magnetization augmentation part 17.5295862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7754 0.7754 free energy = -0.640159222336E+03 energy without entropy= -0.640159222336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.2598740E-04 (-0.4563984E-05) number of electron 479.9999970 magnetization augmentation part 17.5295862 magnetization free energy = -0.640159196349E+03 energy without entropy= -0.640159196349E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1421 2 -40.1421 3 -39.4236 4 -39.4236 5 -38.6856 6 -38.6856 7 -42.4437 8 -42.4437 9 -43.3773 10 -43.3773 11 -42.2871 12 -42.2871 13 -97.3806 14 -97.3806 15 -97.6442 16 -97.6442 17 -96.1460 18 -96.1460 19 -97.6262 20 -97.6262 21 -96.2910 22 -96.2910 23 -97.4723 24 -97.4723 25 -96.3982 26 -96.3982 27 -97.3850 28 -97.3850 29 -97.5220 30 -97.5220 31 -78.7297 32 -78.7297 33 -78.8961 34 -78.8961 35 -78.7466 36 -78.7466 37 -78.3671 38 -78.3671 39 -79.4742 40 -79.4742 41 -77.9951 42 -77.9951 43 -80.2561 44 -80.2561 45 -79.2263 46 -79.2263 47 -79.4445 48 -79.4445 49 -78.1785 50 -78.1785 51 -79.8530 52 -79.8530 53 -78.5576 54 -78.5576 55 -79.1511 56 -79.1511 57 -78.6275 58 -78.6275 59 -79.4701 60 -79.4701 61 -78.1568 62 -78.1568 63 -79.1722 64 -79.1722 65 -78.2893 66 -78.2893 67 -42.2360 68 -42.2360 69 -42.1702 70 -42.1702 71 -42.3533 72 -42.3533 73 -42.4020 74 -42.4020 75 -42.3407 76 -42.3407 77 -41.3993 78 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154 -6.7715 2.00000 155 -6.6042 2.00000 156 -6.5928 2.00000 157 -6.4899 2.00000 158 -6.4823 2.00000 159 -6.4380 2.00000 160 -6.4142 2.00000 161 -6.2317 2.00000 162 -6.1966 2.00000 163 -6.1935 2.00000 164 -6.1850 2.00000 165 -6.1444 2.00000 166 -6.1012 2.00000 167 -6.0313 2.00000 168 -6.0281 2.00000 169 -5.8455 2.00000 170 -5.8393 2.00000 171 -5.7465 2.00000 172 -5.7399 2.00000 173 -5.7023 2.00000 174 -5.6581 2.00000 175 -5.6152 2.00000 176 -5.5656 2.00000 177 -5.5379 2.00000 178 -5.5295 2.00000 179 -5.4929 2.00000 180 -5.4833 2.00000 181 -5.4430 2.00000 182 -5.4351 2.00000 183 -5.4319 2.00000 184 -5.4296 2.00000 185 -5.4032 2.00000 186 -5.3953 2.00000 187 -5.3815 2.00000 188 -5.3603 2.00000 189 -5.3502 2.00000 190 -5.3199 2.00000 191 -5.3163 2.00000 192 -5.3125 2.00000 193 -5.2926 2.00000 194 -5.2694 2.00000 195 -5.2564 2.00000 196 -5.2546 2.00000 197 -5.2448 2.00000 198 -5.2396 2.00000 199 -5.2277 2.00000 200 -5.2106 2.00000 201 -5.2059 2.00000 202 -5.1919 2.00000 203 -5.1484 2.00000 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-.906E-03 -.145E-03 0.102E+02 -.685E+02 -.121E+03 -.111E+02 0.755E+02 0.124E+03 0.918E+00 -.700E+01 -.281E+01 0.124E-04 -.542E-03 0.750E-04 0.102E+02 0.685E+02 -.121E+03 -.111E+02 -.755E+02 0.124E+03 0.918E+00 0.700E+01 -.281E+01 0.124E-04 0.542E-03 0.750E-04 ----------------------------------------------------------------------------------------------- -.365E+02 0.752E-10 -.708E+02 0.604E-13 0.995E-13 0.367E-11 0.365E+02 0.000E+00 0.707E+02 0.474E-01 -.230E-10 0.102E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97223 2.31620 3.91423 0.048400 0.014947 -0.036625 12.03173 7.23480 3.91423 0.048400 -0.014947 -0.036625 1.22765 7.18145 6.54864 0.000704 0.004109 -0.010165 9.28715 2.36955 6.54864 0.000704 -0.004109 -0.010165 1.42142 7.17342 10.75348 0.010263 -0.000227 0.015880 9.48092 2.37758 10.75348 0.010263 0.000227 0.015880 4.08199 2.44351 8.60511 0.027558 0.077007 -0.000457 12.14149 7.10749 8.60511 0.027558 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9.43733 8.59224 -0.006737 0.007154 0.011792 8.30423 0.11367 8.59224 -0.006737 -0.007154 0.011792 0.18213 4.96535 8.54503 0.016697 0.007903 0.026576 8.24163 4.58565 8.54503 0.016697 -0.007903 0.026576 2.04448 2.43869 8.42156 0.026462 -0.002899 -0.000737 10.10398 7.11231 8.42156 0.026462 0.002899 -0.000737 6.16469 2.32043 8.31479 -0.013578 0.008089 -0.021184 14.22419 7.23057 8.31479 -0.013578 -0.008089 -0.021184 4.09249 4.23855 7.55800 0.006183 -0.046102 -0.011947 12.15199 5.31245 7.55800 0.006183 0.046102 -0.011947 4.07867 0.61766 9.49674 0.011833 0.047409 0.014992 12.13817 8.93334 9.49674 0.011833 -0.047409 0.014992 4.24348 1.53513 6.61845 0.015013 -0.100437 -0.039650 12.30298 8.01587 6.61845 0.015013 0.100437 -0.039650 4.38797 3.40307 10.34951 -0.011874 -0.007706 -0.010698 12.44747 6.14793 10.34951 -0.011874 0.007706 -0.010698 7.31365 6.23249 3.23950 0.170626 -0.020892 0.020286 15.37315 3.31851 3.23950 0.170626 0.020892 0.020286 7.26822 8.10803 14.04572 -0.035441 0.054514 0.006609 15.32772 1.44297 14.04572 -0.035441 -0.054514 0.006609 4.75000 6.94906 4.50792 -0.028387 0.032648 0.007425 12.80950 2.60194 4.50792 -0.028387 -0.032648 0.007425 4.77034 7.32538 12.69089 0.022542 0.037893 -0.063413 12.82984 2.22562 12.69089 0.022542 -0.037893 -0.063413 6.68609 9.03858 3.96474 0.007534 -0.022046 0.061374 14.74559 0.51242 3.96474 0.007534 0.022046 0.061374 6.78099 5.30510 13.13376 0.019483 0.010229 -0.022204 14.84049 4.24590 13.13376 0.019483 -0.010229 -0.022204 6.23900 8.22913 6.79169 0.103268 0.061021 -0.000705 14.29850 1.32187 6.79169 0.103268 -0.061021 -0.000705 6.37348 6.36241 10.33481 -0.047278 -0.005676 -0.026514 14.43298 3.18859 10.33481 -0.047278 0.005676 -0.026514 8.76402 7.45043 5.30107 0.004568 0.019850 0.021084 0.70452 2.10057 5.30107 0.004568 -0.019850 0.021084 8.82269 6.99573 11.91833 0.006824 -0.017967 -0.027118 0.76319 2.55527 11.91833 0.006824 0.017967 -0.027118 6.83838 5.35481 5.91369 0.020694 0.011388 0.022707 14.89788 4.19619 5.91369 0.020694 -0.011388 0.022707 6.77462 9.01112 11.31502 0.017249 -0.022847 0.000196 14.83412 0.53988 11.31502 0.017249 0.022847 0.000196 9.53806 6.31679 8.54964 -0.018060 -0.025442 -0.004633 1.47856 3.23421 8.54964 -0.018060 0.025442 -0.004633 9.55810 7.90185 8.64516 -0.022620 0.026661 -0.007781 1.49860 1.64915 8.64516 -0.022620 -0.026661 -0.007781 6.71430 3.12920 8.46047 -0.002885 0.018770 0.005957 14.77380 6.42180 8.46047 -0.002885 -0.018770 0.005957 6.70488 1.56801 8.65288 0.011219 -0.041077 0.008328 14.76438 7.98299 8.65288 0.011219 0.041077 0.008328 11.63770 5.21389 6.72305 0.004672 0.016417 0.024328 3.57820 4.33711 6.72305 0.004672 -0.016417 0.024328 11.76169 9.01773 10.42169 -0.023551 0.027304 -0.010946 3.70219 0.53327 10.42169 -0.023551 -0.027304 -0.010946 4.06671 5.12748 7.98707 0.005367 0.005401 0.002076 12.12621 4.42352 7.98707 0.005367 -0.005401 0.002076 4.02881 9.26670 9.10978 -0.020763 -0.028358 0.005518 12.08831 0.28430 9.10978 -0.020763 0.028358 0.005518 11.84160 5.63885 10.96085 0.028124 0.016140 0.011076 3.78210 3.91215 10.96085 0.028124 -0.016140 0.011076 11.82995 8.81829 6.28480 0.019362 -0.037256 0.028611 3.77045 0.73271 6.28480 0.019362 0.037256 0.028611 5.12454 3.06245 10.92705 -0.016748 0.012906 0.022375 13.18404 6.48855 10.92705 -0.016748 -0.012906 0.022375 5.20483 1.36012 6.55584 -0.060482 -0.001572 0.011905 13.26433 8.19088 6.55584 -0.060482 0.001572 0.011905 0.12997 1.12888 13.97111 0.036556 0.010446 -0.034612 8.18947 8.42212 13.97111 0.036556 -0.010446 -0.034612 0.07701 3.81453 3.44532 -0.118854 -0.051856 0.020584 8.13651 5.73647 3.44532 -0.118854 0.051856 0.020584 6.67830 5.56420 2.92995 -0.008835 -0.051220 0.003593 14.73780 3.98680 2.92995 -0.008835 0.051220 0.003593 6.73286 8.89729 14.24240 -0.012418 -0.002743 -0.005375 14.79236 0.65371 14.24240 -0.012418 0.002743 -0.005375 12.21878 3.36302 4.72185 -0.002325 0.027948 0.003081 4.15928 6.18798 4.72185 -0.002325 -0.027948 0.003081 12.25012 1.43677 12.53432 0.018229 0.001329 0.019622 4.19062 8.11423 12.53432 0.018229 -0.001329 0.019622 4.16788 6.53426 12.65573 0.011882 -0.011136 0.026301 12.22738 3.01674 12.65573 0.011882 0.011136 0.026301 4.14599 7.73369 4.47121 0.031418 -0.011214 -0.016448 12.20549 1.81731 4.47121 0.031418 0.011214 -0.016448 6.38346 5.23676 14.01508 -0.020512 0.003595 0.018100 14.44296 4.31424 14.01508 -0.020512 -0.003595 0.018100 7.12845 8.94208 3.10618 0.044616 0.001786 -0.041894 15.18795 0.60892 3.10618 0.044616 -0.001786 -0.041894 6.76107 4.38365 12.75076 0.001785 0.004007 0.014096 14.82057 5.16735 12.75076 0.001785 -0.004007 0.014096 6.83888 0.43530 4.23701 -0.017440 -0.038322 -0.028827 14.89838 9.11570 4.23701 -0.017440 0.038322 -0.028827 5.52971 6.51346 9.85769 -0.017664 0.004875 0.000025 13.58921 3.03754 9.85769 -0.017664 -0.004875 0.000025 5.49470 7.89128 7.35989 -0.035055 -0.005405 0.008646 13.55420 1.65972 7.35989 -0.035055 0.005405 0.008646 6.92199 5.74701 9.79787 0.031691 -0.018874 -0.000200 14.98149 3.80399 9.79787 0.031691 0.018874 -0.000200 6.93222 8.60926 7.39987 -0.068151 -0.005019 -0.034302 14.99172 0.94174 7.39987 -0.068151 0.005019 -0.034302 9.37649 6.20260 12.13879 0.012641 0.009316 0.006929 1.31699 3.34840 12.13879 0.012641 -0.009316 0.006929 9.33149 8.25770 5.20609 -0.032625 -0.019035 0.021734 1.27199 1.29330 5.20609 -0.032625 0.019035 0.021734 9.34062 6.68550 5.52464 -0.008843 -0.002170 0.019519 1.28112 2.86550 5.52464 -0.008843 0.002170 0.019519 9.44352 7.77038 11.89599 -0.012671 -0.021638 0.012830 1.38402 1.78062 11.89599 -0.012671 0.021638 0.012830 7.23398 5.16897 6.80907 -0.053159 -0.004137 -0.073053 15.29348 4.38203 6.80907 -0.053159 0.004137 -0.073053 7.22936 9.11681 10.45036 -0.004143 -0.005432 -0.022504 15.28886 0.43419 10.45036 -0.004143 0.005432 -0.022504 6.80901 4.48871 5.43745 0.004632 0.002871 0.052219 14.86851 5.06229 5.43745 0.004632 -0.002871 0.052219 6.66812 0.38125 11.67213 -0.005693 0.011399 -0.005237 14.72762 9.16975 11.67213 -0.005693 -0.011399 -0.005237 ----------------------------------------------------------------------------------- total drift: 0.055245 0.000000 -0.127804 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5811530315 eV energy without entropy= -647.5811530315 energy(sigma->0) = -647.58115303 d Force = 0.9382631E-04[ 0.158E-04, 0.172E-03] d Energy = 0.8571552E-04 0.811E-05 d Force =-0.4377170E+01[-0.438E+01,-0.438E+01] d Ewald =-0.4377169E+01-0.824E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.6134884E-03 (-0.1557448E+00) number of electron 479.9999973 magnetization augmentation part 17.5315470 magnetization free energy = -0.640158608848E+03 energy without entropy= -0.640158608848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3102905E-02 (-0.3422771E-02) number of electron 479.9999973 magnetization augmentation part 17.5311226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8819 0.8819 free energy = -0.640161711753E+03 energy without entropy= -0.640161711753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1402531E-03 (-0.3794226E-04) number of electron 479.9999973 magnetization augmentation part 17.5312054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5881 1.0255 2.1506 free energy = -0.640161571500E+03 energy without entropy= -0.640161571500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1416112E-04 (-0.5035777E-04) number of electron 479.9999973 magnetization augmentation part 17.5312054 magnetization free energy = -0.640161557339E+03 energy without entropy= -0.640161557339E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1420 2 -40.1420 3 -39.4223 4 -39.4223 5 -38.6855 6 -38.6855 7 -42.4452 8 -42.4452 9 -43.3798 10 -43.3798 11 -42.2863 12 -42.2863 13 -97.3833 14 -97.3833 15 -97.6414 16 -97.6414 17 -96.1453 18 -96.1453 19 -97.6273 20 -97.6273 21 -96.2900 22 -96.2900 23 -97.4720 24 -97.4720 25 -96.3963 26 -96.3963 27 -97.3842 28 -97.3842 29 -97.5207 30 -97.5207 31 -78.7267 32 -78.7267 33 -78.8961 34 -78.8961 35 -78.7489 36 -78.7489 37 -78.3677 38 -78.3677 39 -79.4791 40 -79.4791 41 -77.9970 42 -77.9970 43 -80.2601 44 -80.2601 45 -79.2288 46 -79.2288 47 -79.4480 48 -79.4480 49 -78.1793 50 -78.1793 51 -79.8575 52 -79.8575 53 -78.5561 54 -78.5561 55 -79.1510 56 -79.1510 57 -78.6281 58 -78.6281 59 -79.4687 60 -79.4687 61 -78.1551 62 -78.1551 63 -79.1746 64 -79.1746 65 -78.2895 66 -78.2895 67 -42.2334 68 -42.2334 69 -42.1599 70 -42.1599 71 -42.3543 72 -42.3543 73 -42.3965 74 -42.3965 75 -42.3482 76 -42.3482 77 -41.3994 78 -41.3994 79 -42.1937 80 -42.1937 81 -42.0351 82 -42.0351 83 -41.1333 84 -41.1333 85 -42.8988 86 -42.8988 87 -41.2724 88 -41.2724 89 -43.1872 90 -43.1872 91 -42.9179 92 -42.9179 93 -43.8299 94 -43.8299 95 -44.1279 96 -44.1279 97 -43.0724 98 -43.0724 99 -42.8857 100 -42.8857 101 -41.5453 102 -41.5453 103 -41.4257 104 -41.4257 105 -42.7892 106 -42.7892 107 -42.6328 108 -42.6328 109 -43.8721 110 -43.8721 111 -41.6023 112 -41.6023 113 -42.9604 114 -42.9604 115 -42.2352 116 -42.2352 117 -42.3814 118 -42.3814 119 -42.1349 120 -42.1349 121 -42.3813 122 -42.3813 123 -41.4299 124 -41.4299 125 -42.8313 126 -42.8313 127 -43.0143 128 -43.0143 129 -41.4796 130 -41.4796 131 -42.4313 132 -42.4313 133 -41.9457 134 -41.9457 135 -42.6719 136 -42.6719 137 -41.5707 138 -41.5707 E-fermi : -3.5088 XC(G=0): -3.6802 alpha+bet : -2.6498 Fermi energy: -3.5088261635 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8660 2.00000 2 -32.8660 2.00000 3 -32.1372 2.00000 4 -32.1372 2.00000 5 -31.4018 2.00000 6 -31.4018 2.00000 7 -24.9465 2.00000 8 -24.9465 2.00000 9 -24.4791 2.00000 10 -24.4789 2.00000 11 -24.1591 2.00000 12 -24.1582 2.00000 13 -24.0556 2.00000 14 -24.0553 2.00000 15 -24.0285 2.00000 16 -24.0272 2.00000 17 -23.9204 2.00000 18 -23.9204 2.00000 19 -23.7411 2.00000 20 -23.7404 2.00000 21 -23.6646 2.00000 22 -23.6646 2.00000 23 -23.5373 2.00000 24 -23.5364 2.00000 25 -23.4221 2.00000 26 -23.4206 2.00000 27 -23.3005 2.00000 28 -23.2983 2.00000 29 -23.2815 2.00000 30 -23.2791 2.00000 31 -23.1629 2.00000 32 -23.1629 2.00000 33 -22.9539 2.00000 34 -22.9531 2.00000 35 -22.9066 2.00000 36 -22.9059 2.00000 37 -22.7155 2.00000 38 -22.7129 2.00000 39 -22.6789 2.00000 40 -22.6767 2.00000 41 -22.5244 2.00000 42 -22.5241 2.00000 43 -17.3178 2.00000 44 -17.3157 2.00000 45 -17.2381 2.00000 46 -17.2253 2.00000 47 -17.1552 2.00000 48 -17.1534 2.00000 49 -17.0783 2.00000 50 -17.0627 2.00000 51 -17.0165 2.00000 52 -16.9932 2.00000 53 -16.9765 2.00000 54 -16.9509 2.00000 55 -16.3904 2.00000 56 -16.3897 2.00000 57 -16.2547 2.00000 58 -16.2544 2.00000 59 -16.2325 2.00000 60 -16.2280 2.00000 61 -16.0069 2.00000 62 -16.0067 2.00000 63 -15.8766 2.00000 64 -15.8755 2.00000 65 -15.7493 2.00000 66 -15.7484 2.00000 67 -15.6229 2.00000 68 -15.6206 2.00000 69 -15.5912 2.00000 70 -15.5911 2.00000 71 -15.5792 2.00000 72 -15.5773 2.00000 73 -14.8804 2.00000 74 -14.8797 2.00000 75 -14.8526 2.00000 76 -14.8518 2.00000 77 -14.8155 2.00000 78 -14.8155 2.00000 79 -12.7050 2.00000 80 -12.7006 2.00000 81 -12.2728 2.00000 82 -12.2726 2.00000 83 -12.0786 2.00000 84 -12.0772 2.00000 85 -12.0728 2.00000 86 -12.0646 2.00000 87 -11.8155 2.00000 88 -11.7871 2.00000 89 -11.6880 2.00000 90 -11.6853 2.00000 91 -11.6277 2.00000 92 -11.6096 2.00000 93 -11.5963 2.00000 94 -11.5948 2.00000 95 -11.4623 2.00000 96 -11.4606 2.00000 97 -11.2759 2.00000 98 -11.2477 2.00000 99 -11.2407 2.00000 100 -11.2353 2.00000 101 -11.1809 2.00000 102 -11.1611 2.00000 103 -11.0326 2.00000 104 -11.0314 2.00000 105 -10.8216 2.00000 106 -10.8072 2.00000 107 -10.7972 2.00000 108 -10.7744 2.00000 109 -10.6786 2.00000 110 -10.5771 2.00000 111 -10.4545 2.00000 112 -10.3909 2.00000 113 -10.3607 2.00000 114 -10.3606 2.00000 115 -10.2421 2.00000 116 -10.2015 2.00000 117 -9.5150 2.00000 118 -9.4579 2.00000 119 -9.2679 2.00000 120 -9.2469 2.00000 121 -9.2402 2.00000 122 -9.2110 2.00000 123 -9.2016 2.00000 124 -9.2006 2.00000 125 -9.1770 2.00000 126 -9.0544 2.00000 127 -8.7411 2.00000 128 -8.6701 2.00000 129 -8.6414 2.00000 130 -8.6179 2.00000 131 -8.6111 2.00000 132 -8.5067 2.00000 133 -8.4291 2.00000 134 -8.3958 2.00000 135 -8.3811 2.00000 136 -8.3763 2.00000 137 -8.3328 2.00000 138 -8.2802 2.00000 139 -8.1622 2.00000 140 -8.1574 2.00000 141 -8.0611 2.00000 142 -7.9582 2.00000 143 -7.9169 2.00000 144 -7.8517 2.00000 145 -7.8337 2.00000 146 -7.7728 2.00000 147 -7.7278 2.00000 148 -7.7267 2.00000 149 -7.6057 2.00000 150 -7.4617 2.00000 151 -7.2251 2.00000 152 -7.2084 2.00000 153 -6.7896 2.00000 154 -6.7747 2.00000 155 -6.6079 2.00000 156 -6.5965 2.00000 157 -6.4894 2.00000 158 -6.4817 2.00000 159 -6.4399 2.00000 160 -6.4170 2.00000 161 -6.2337 2.00000 162 -6.1982 2.00000 163 -6.1935 2.00000 164 -6.1850 2.00000 165 -6.1466 2.00000 166 -6.1028 2.00000 167 -6.0313 2.00000 168 -6.0274 2.00000 169 -5.8450 2.00000 170 -5.8376 2.00000 171 -5.7470 2.00000 172 -5.7394 2.00000 173 -5.7026 2.00000 174 -5.6582 2.00000 175 -5.6151 2.00000 176 -5.5649 2.00000 177 -5.5372 2.00000 178 -5.5291 2.00000 179 -5.4919 2.00000 180 -5.4838 2.00000 181 -5.4430 2.00000 182 -5.4347 2.00000 183 -5.4319 2.00000 184 -5.4296 2.00000 185 -5.4034 2.00000 186 -5.3947 2.00000 187 -5.3808 2.00000 188 -5.3603 2.00000 189 -5.3501 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-.369E+01 -.717E+00 0.707E+01 -.252E-03 -.137E-04 -.568E-04 -.342E+02 0.102E+02 0.517E+01 0.379E+02 -.109E+02 -.123E+02 -.369E+01 0.717E+00 0.707E+01 -.252E-03 0.137E-04 -.568E-04 0.356E+01 0.664E+02 0.116E+03 -.388E+01 -.732E+02 -.120E+03 0.318E+00 0.678E+01 0.382E+01 0.192E-03 -.634E-05 0.312E-04 0.356E+01 -.664E+02 0.116E+03 -.388E+01 0.732E+02 -.120E+03 0.318E+00 -.678E+01 0.382E+01 0.192E-03 0.634E-05 0.312E-04 0.102E+02 -.684E+02 -.121E+03 -.111E+02 0.754E+02 0.124E+03 0.916E+00 -.699E+01 -.281E+01 -.186E-03 0.514E-03 0.281E-03 0.102E+02 0.684E+02 -.121E+03 -.111E+02 -.754E+02 0.124E+03 0.916E+00 0.699E+01 -.281E+01 -.186E-03 -.514E-03 0.281E-03 ----------------------------------------------------------------------------------------------- -.365E+02 0.168E-10 -.705E+02 0.275E-12 0.853E-13 0.756E-11 0.365E+02 0.000E+00 0.705E+02 0.340E-01 -.114E-11 -.925E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97304 2.31563 3.91456 0.047863 0.014027 -0.037927 12.03254 7.23537 3.91456 0.047863 -0.014027 -0.037927 1.22798 7.18092 6.54689 0.001432 0.005855 -0.007233 9.28748 2.37008 6.54689 0.001432 -0.005855 -0.007233 1.42184 7.17363 10.75281 0.010665 0.000209 0.017168 9.48134 2.37737 10.75281 0.010665 -0.000209 0.017168 4.08235 2.44396 8.60447 0.023223 0.070775 0.002700 12.14185 7.10704 8.60447 0.023223 -0.070775 0.002700 6.72034 7.23217 5.09271 -0.008641 0.002113 -0.005768 14.77984 2.31883 5.09271 -0.008641 -0.002113 -0.005768 6.77358 7.14418 12.18036 -0.014918 0.035651 0.045376 14.83308 2.40682 12.18036 -0.014918 -0.035651 0.045376 11.90902 2.34629 8.44596 -0.015836 -0.000152 0.017097 3.84952 7.20471 8.44596 -0.015836 0.000152 0.017097 2.60685 9.27480 4.66371 0.015602 -0.057426 0.010567 10.66635 0.27620 4.66371 0.015602 0.057426 0.010567 2.75509 4.95873 12.39410 -0.022189 -0.012739 -0.049915 10.81459 4.59227 12.39410 -0.022189 0.012739 -0.049915 2.45387 4.72665 4.87062 -0.004996 0.009971 -0.023800 10.51337 4.82435 4.87062 -0.004996 -0.009971 -0.023800 2.68584 0.10130 12.16038 -0.004345 -0.010727 0.004734 10.74534 9.44970 12.16038 -0.004345 0.010727 0.004734 6.92867 2.57704 4.36367 0.001003 0.016020 0.015039 14.98817 6.97396 4.36367 0.001003 -0.016020 0.015039 6.70050 2.40810 12.13594 -0.003944 0.012237 -0.019877 14.76000 7.14290 12.13594 -0.003944 -0.012237 -0.019877 0.24515 9.43700 8.58999 -0.007442 0.006468 0.016111 8.30465 0.11400 8.58999 -0.007442 -0.006468 0.016111 0.18256 4.96624 8.54585 0.017528 0.005665 0.026496 8.24206 4.58476 8.54585 0.017528 -0.005665 0.026496 2.04457 2.43879 8.42051 0.001479 -0.023348 0.008127 10.10407 7.11221 8.42051 0.001479 0.023348 0.008127 6.16455 2.32061 8.31582 -0.006737 -0.009882 -0.026477 14.22405 7.23039 8.31582 -0.006737 0.009882 -0.026477 4.09223 4.23763 7.55663 0.023890 -0.008370 0.028076 12.15173 5.31337 7.55663 0.023890 0.008370 0.028076 4.07751 0.61818 9.49704 0.022276 0.009927 -0.003094 12.13701 8.93282 9.49704 0.022276 -0.009927 -0.003094 4.24391 1.53395 6.61726 -0.005458 -0.069932 -0.022061 12.30341 8.01705 6.61726 -0.005458 0.069932 -0.022061 4.38772 3.40312 10.34931 -0.021904 -0.002161 -0.023822 12.44722 6.14788 10.34931 -0.021904 0.002161 -0.023822 7.31642 6.23033 3.24307 0.090108 0.031465 -0.016559 15.37592 3.32067 3.24307 0.090108 -0.031465 -0.016559 7.26946 8.11057 14.04327 -0.034431 0.062666 0.029463 15.32896 1.44043 14.04327 -0.034431 -0.062666 0.029463 4.74973 6.94820 4.50762 -0.016415 -0.009090 0.016149 12.80923 2.60280 4.50762 -0.016415 0.009090 0.016149 4.77086 7.32670 12.69139 0.026332 0.017759 -0.055601 12.83036 2.22430 12.69139 0.026332 -0.017759 -0.055601 6.68841 9.03722 3.96528 -0.003013 0.006636 0.059439 14.74791 0.51378 3.96528 -0.003013 -0.006636 0.059439 6.78143 5.30615 13.13396 0.014542 0.002638 -0.013349 14.84093 4.24485 13.13396 0.014542 -0.002638 -0.013349 6.23672 8.23291 6.79046 0.067661 0.016213 -0.023360 14.29622 1.31809 6.79046 0.067661 -0.016213 -0.023360 6.37250 6.36200 10.33510 -0.038005 -0.009221 -0.028460 14.43200 3.18900 10.33510 -0.038005 0.009221 -0.028460 8.76407 7.45167 5.30536 -0.022120 -0.015830 0.019440 0.70457 2.09933 5.30536 -0.022120 0.015830 0.019440 8.82240 6.99622 11.91659 0.005888 -0.034871 -0.026502 0.76290 2.55478 11.91659 0.005888 0.034871 -0.026502 6.83777 5.35539 5.91620 0.008125 0.001764 0.000503 14.89727 4.19561 5.91620 0.008125 -0.001764 0.000503 6.77396 9.01175 11.31368 0.013121 -0.010596 0.007133 14.83346 0.53925 11.31368 0.013121 0.010596 0.007133 9.53839 6.31650 8.54921 -0.016514 -0.020315 -0.005065 1.47889 3.23450 8.54921 -0.016514 0.020315 -0.005065 9.55743 7.90236 8.64330 -0.005943 0.002338 -0.014197 1.49793 1.64864 8.64330 -0.005943 -0.002338 -0.014197 6.71432 3.12913 8.46110 0.002481 0.023399 0.007553 14.77382 6.42187 8.46110 0.002481 -0.023399 0.007553 6.70536 1.56744 8.65245 0.002697 -0.026006 0.002418 14.76486 7.98356 8.65245 0.002697 0.026006 0.002418 11.63764 5.21483 6.72218 -0.008029 0.017494 0.003449 3.57814 4.33617 6.72218 -0.008029 -0.017494 0.003449 11.76125 9.01756 10.42217 -0.024841 0.021682 -0.008135 3.70175 0.53344 10.42217 -0.024841 -0.021682 -0.008135 4.06604 5.12746 7.98539 0.008143 -0.019744 -0.007565 12.12554 4.42354 7.98539 0.008143 0.019744 -0.007565 4.02752 9.26620 9.11084 -0.017603 -0.000916 0.011856 12.08702 0.28480 9.11084 -0.017603 0.000916 0.011856 11.84163 5.63855 10.96061 0.027066 0.015010 0.013501 3.78213 3.91245 10.96061 0.027066 -0.015010 0.013501 11.82893 8.81830 6.28459 0.011000 -0.017773 0.020831 3.76943 0.73270 6.28459 0.011000 0.017773 0.020831 5.12448 3.06309 10.92616 -0.005719 0.007470 0.032365 13.18398 6.48791 10.92616 -0.005719 -0.007470 0.032365 5.20436 1.35718 6.55543 -0.034725 -0.008759 0.009257 13.26386 8.19382 6.55543 -0.034725 0.008759 0.009257 0.13202 1.12724 13.97127 0.018792 0.009414 -0.035120 8.19152 8.42376 13.97127 0.018792 -0.009414 -0.035120 0.07763 3.81675 3.44867 -0.049361 -0.009154 0.038166 8.13713 5.73425 3.44867 -0.049361 0.009154 0.038166 6.68016 5.56370 2.93216 -0.008225 -0.053452 0.002621 14.73966 3.98730 2.93216 -0.008225 0.053452 0.002621 6.73317 8.89926 14.24121 0.005316 -0.015245 -0.009877 14.79267 0.65174 14.24121 0.005316 0.015245 -0.009877 12.21930 3.36516 4.72164 0.006782 0.006328 -0.002465 4.15980 6.18584 4.72164 0.006782 -0.006328 -0.002465 12.25060 1.43565 12.53614 0.010354 -0.009751 0.015940 4.19110 8.11535 12.53614 0.010354 0.009751 0.015940 4.16806 6.53548 12.65696 0.017728 -0.004738 0.025307 12.22756 3.01552 12.65696 0.017728 0.004738 0.025307 4.14588 7.73199 4.47071 0.011053 0.009131 -0.017193 12.20538 1.81901 4.47071 0.011053 -0.009131 -0.017193 6.38250 5.23756 14.01475 -0.018986 0.004569 0.014344 14.44200 4.31344 14.01475 -0.018986 -0.004569 0.014344 7.13224 8.94166 3.10766 0.050133 -0.007035 -0.056450 15.19174 0.60934 3.10766 0.050133 0.007035 -0.056450 6.76178 4.38462 12.75099 0.001987 0.006748 0.013920 14.82128 5.16638 12.75099 0.001987 -0.006748 0.013920 6.84089 0.43423 4.23681 -0.022523 -0.041431 -0.022045 14.90039 9.11677 4.23681 -0.022523 0.041431 -0.022045 5.52884 6.51266 9.85812 -0.024171 0.006132 -0.004486 13.58834 3.03834 9.85812 -0.024171 -0.006132 -0.004486 5.49227 7.89392 7.35855 -0.023623 -0.000580 0.002994 13.55177 1.65708 7.35855 -0.023623 0.000580 0.002994 6.92120 5.74639 9.79832 0.028168 -0.014355 0.003177 14.98070 3.80461 9.79832 0.028168 0.014355 0.003177 6.92926 8.61203 7.39790 -0.033443 0.011782 -0.002914 14.98876 0.93897 7.39790 -0.033443 -0.011782 -0.002914 9.37592 6.20286 12.13700 0.010196 0.011338 0.007095 1.31642 3.34814 12.13700 0.010196 -0.011338 0.007095 9.33066 8.25812 5.20675 -0.012611 0.004793 0.020987 1.27116 1.29288 5.20675 -0.012611 -0.004793 0.020987 9.34106 6.68647 5.52732 -0.009679 0.004001 0.017652 1.28156 2.86453 5.52732 -0.009679 -0.004001 0.017652 9.44378 7.77035 11.89456 -0.011876 -0.016908 0.014007 1.38428 1.78065 11.89456 -0.011876 0.016908 0.014007 7.23454 5.16848 6.81012 -0.043841 -0.003910 -0.046719 15.29404 4.38252 6.81012 -0.043841 0.003910 -0.046719 7.22890 9.11770 10.44937 -0.000888 -0.005493 -0.028900 15.28840 0.43330 10.44937 -0.000888 0.005493 -0.028900 6.80767 4.48919 5.43974 0.004148 0.012991 0.052597 14.86717 5.06181 5.43974 0.004148 -0.012991 0.052597 6.66763 0.38202 11.67128 -0.003791 0.002668 -0.008724 14.72713 9.16898 11.67128 -0.003791 -0.002668 -0.008724 ----------------------------------------------------------------------------------- total drift: 0.042485 0.000000 -0.102942 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5845344839 eV energy without entropy= -647.5845344839 energy(sigma->0) = -647.58453448 d Force = 0.3098120E-02[ 0.210E-02, 0.410E-02] d Energy = 0.3381452E-02-0.283E-03 d Force =-0.1462036E+02[-0.146E+02,-0.146E+02] d Ewald =-0.1462036E+02 0.220E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003381 1 .order -0.003098 -0.004099 -0.002097 (g-gl).g = 0.178E-01 g.g = 0.181E-01 gl.gl = 0.267E-01 g(Force) = 0.181E-01 g(Stress)= 0.000E+00 ortho = 0.280E-03 gamma = 0.66775 trial = 0.22410 opt step = 0.45891 (harmonic = 0.45891) maximal distance =0.00877639 next E = -647.585350 (d E = -0.00420) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2317125E-02 (-0.1733443E+00) number of electron 479.9999978 magnetization augmentation part 17.5332304 magnetization free energy = -0.640159254375E+03 energy without entropy= -0.640159254375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3562093E-02 (-0.3921226E-02) number of electron 479.9999978 magnetization augmentation part 17.5327826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8843 0.8843 free energy = -0.640162816469E+03 energy without entropy= -0.640162816469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1533821E-03 (-0.4327566E-04) number of electron 479.9999978 magnetization augmentation part 17.5328864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5883 1.0236 2.1530 free energy = -0.640162663087E+03 energy without entropy= -0.640162663087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.1257118E-04 (-0.5748860E-04) number of electron 479.9999978 magnetization augmentation part 17.5328864 magnetization free energy = -0.640162650515E+03 energy without entropy= -0.640162650515E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1418 2 -40.1418 3 -39.4209 4 -39.4209 5 -38.6849 6 -38.6849 7 -42.4464 8 -42.4464 9 -43.3827 10 -43.3827 11 -42.2853 12 -42.2853 13 -97.3858 14 -97.3858 15 -97.6389 16 -97.6389 17 -96.1440 18 -96.1440 19 -97.6292 20 -97.6292 21 -96.2894 22 -96.2894 23 -97.4718 24 -97.4718 25 -96.3942 26 -96.3942 27 -97.3830 28 -97.3830 29 -97.5197 30 -97.5197 31 -78.7235 32 -78.7235 33 -78.8950 34 -78.8950 35 -78.7522 36 -78.7522 37 -78.3667 38 -78.3667 39 -79.4822 40 -79.4822 41 -77.9987 42 -77.9987 43 -80.2613 44 -80.2613 45 -79.2282 46 -79.2282 47 -79.4512 48 -79.4512 49 -78.1813 50 -78.1813 51 -79.8620 52 -79.8620 53 -78.5553 54 -78.5553 55 -79.1548 56 -79.1548 57 -78.6280 58 -78.6280 59 -79.4671 60 -79.4671 61 -78.1540 62 -78.1540 63 -79.1778 64 -79.1778 65 -78.2885 66 -78.2885 67 -42.2302 68 -42.2302 69 -42.1482 70 -42.1482 71 -42.3555 72 -42.3555 73 -42.3906 74 -42.3906 75 -42.3578 76 -42.3578 77 -41.3996 78 -41.3996 79 -42.1887 80 -42.1887 81 -42.0268 82 -42.0268 83 -41.1350 84 -41.1350 85 -42.9080 86 -42.9080 87 -41.2792 88 -41.2792 89 -43.1977 90 -43.1977 91 -42.9133 92 -42.9133 93 -43.8514 94 -43.8514 95 -44.1299 96 -44.1299 97 -43.0679 98 -43.0679 99 -42.8826 100 -42.8826 101 -41.5512 102 -41.5512 103 -41.4243 104 -41.4243 105 -42.8007 106 -42.8007 107 -42.6308 108 -42.6308 109 -43.8784 110 -43.8784 111 -41.6016 112 -41.6016 113 -42.9649 114 -42.9649 115 -42.2383 116 -42.2383 117 -42.3797 118 -42.3797 119 -42.1331 120 -42.1331 121 -42.3997 122 -42.3997 123 -41.4302 124 -41.4302 125 -42.8395 126 -42.8395 127 -43.0126 128 -43.0126 129 -41.4788 130 -41.4788 131 -42.4405 132 -42.4405 133 -41.9479 134 -41.9479 135 -42.6722 136 -42.6722 137 -41.5656 138 -41.5656 E-fermi : -3.5077 XC(G=0): -3.6787 alpha+bet : -2.6498 Fermi energy: -3.5077182483 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8659 2.00000 2 -32.8659 2.00000 3 -32.1359 2.00000 4 -32.1359 2.00000 5 -31.4012 2.00000 6 -31.4012 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0.102E+02 -.684E+02 -.121E+03 -.111E+02 0.754E+02 0.124E+03 0.913E+00 -.698E+01 -.281E+01 -.227E-03 0.619E-03 0.363E-03 0.102E+02 0.684E+02 -.121E+03 -.111E+02 -.754E+02 0.124E+03 0.913E+00 0.698E+01 -.281E+01 -.227E-03 -.619E-03 0.363E-03 ----------------------------------------------------------------------------------------------- -.365E+02 0.491E-10 -.703E+02 -.268E-12 -.711E-13 0.298E-12 0.365E+02 0.000E+00 0.703E+02 0.345E-01 -.100E-10 -.107E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97390 2.31504 3.91490 0.045884 0.014447 -0.038108 12.03340 7.23596 3.91490 0.045884 -0.014447 -0.038108 1.22833 7.18037 6.54506 0.000892 0.006664 -0.006354 9.28783 2.37063 6.54506 0.000892 -0.006664 -0.006354 1.42228 7.17386 10.75211 0.010623 0.000619 0.017991 9.48178 2.37714 10.75211 0.010623 -0.000619 0.017991 4.08272 2.44443 8.60381 0.018485 0.064622 0.006606 12.14222 7.10657 8.60381 0.018485 -0.064622 0.006606 6.72036 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0.018688 8.30509 0.11434 8.58763 -0.007319 -0.005128 0.018688 0.18301 4.96718 8.54671 0.018799 0.004382 0.027190 8.24251 4.58382 8.54671 0.018799 -0.004382 0.027190 2.04466 2.43889 8.41941 -0.015177 -0.042059 0.010884 10.10416 7.11211 8.41941 -0.015177 0.042059 0.010884 6.16440 2.32080 8.31689 -0.001181 -0.028225 -0.025060 14.22390 7.23020 8.31689 -0.001181 0.028225 -0.025060 4.09195 4.23667 7.55520 0.036703 0.029600 0.057901 12.15145 5.31433 7.55520 0.036703 -0.029600 0.057901 4.07630 0.61873 9.49736 0.024914 -0.030048 -0.018574 12.13580 8.93227 9.49736 0.024914 0.030048 -0.018574 4.24437 1.53271 6.61601 -0.028151 -0.041768 -0.011251 12.30387 8.01829 6.61601 -0.028151 0.041768 -0.011251 4.38746 3.40318 10.34910 -0.032944 0.003679 -0.037213 12.44696 6.14782 10.34910 -0.032944 -0.003679 -0.037213 7.31932 6.22806 3.24682 0.016523 0.079069 -0.024732 15.37882 3.32294 3.24682 0.016523 -0.079069 -0.024732 7.27076 8.11322 14.04069 -0.034437 0.069033 0.040952 15.33026 1.43778 14.04069 -0.034437 -0.069033 0.040952 4.74944 6.94730 4.50730 -0.001337 -0.058132 0.022266 12.80894 2.60370 4.50730 -0.001337 0.058132 0.022266 4.77139 7.32808 12.69192 0.016618 -0.011885 -0.051386 12.83089 2.22292 12.69192 0.016618 0.011885 -0.051386 6.69084 9.03579 3.96585 -0.007046 0.020925 0.067758 14.75034 0.51521 3.96585 -0.007046 -0.020925 0.067758 6.78189 5.30724 13.13418 0.004445 -0.006491 -0.010482 14.84139 4.24376 13.13418 0.004445 0.006491 -0.010482 6.23433 8.23686 6.78917 0.022127 -0.010607 -0.052182 14.29383 1.31414 6.78917 0.022127 0.010607 -0.052182 6.37148 6.36158 10.33541 -0.030396 -0.016191 -0.025442 14.43098 3.18942 10.33541 -0.030396 0.016191 -0.025442 8.76413 7.45296 5.30985 -0.057990 -0.056796 0.017086 0.70463 2.09804 5.30985 -0.057990 0.056796 0.017086 8.82209 6.99673 11.91477 0.013151 -0.040631 -0.030724 0.76259 2.55427 11.91477 0.013151 0.040631 -0.030724 6.83713 5.35600 5.91883 0.003702 -0.003034 -0.032813 14.89663 4.19500 5.91883 0.003702 0.003034 -0.032813 6.77327 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7.39582 0.003961 0.029670 0.030865 14.98565 0.93606 7.39582 0.003961 -0.029670 0.030865 9.37532 6.20313 12.13513 0.008162 0.012681 0.007520 1.31582 3.34787 12.13513 0.008162 -0.012681 0.007520 9.32980 8.25856 5.20744 0.008958 0.029748 0.020293 1.27030 1.29244 5.20744 0.008958 -0.029748 0.020293 9.34152 6.68748 5.53013 -0.010255 0.010418 0.016567 1.28202 2.86352 5.53013 -0.010255 -0.010418 0.016567 9.44405 7.77031 11.89305 -0.011250 -0.012400 0.014956 1.38455 1.78069 11.89305 -0.011250 0.012400 0.014956 7.23512 5.16797 6.81122 -0.033901 -0.003659 -0.019002 15.29462 4.38303 6.81122 -0.033901 0.003659 -0.019002 7.22843 9.11862 10.44835 0.002444 -0.005755 -0.034731 15.28793 0.43238 10.44835 0.002444 0.005755 -0.034731 6.80627 4.48968 5.44213 0.003871 0.022792 0.052984 14.86577 5.06132 5.44213 0.003871 -0.022792 0.052984 6.66711 0.38282 11.67038 -0.001612 -0.006291 -0.012094 14.72661 9.16818 11.67038 -0.001612 0.006291 -0.012094 ----------------------------------------------------------------------------------- total drift: 0.004327 0.000000 -0.142533 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5867036706 eV energy without entropy= -647.5867036706 energy(sigma->0) = -647.58670367 d Force = 0.1478945E-02[ 0.760E-03, 0.220E-02] d Energy = 0.2169187E-02-0.690E-03 d Force =-0.1529577E+02[-0.153E+02,-0.153E+02] d Ewald =-0.1529577E+02 0.150E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1605846E-01 (-0.6920574E+00) number of electron 479.9999988 magnetization augmentation part 17.5367003 magnetization free energy = -0.640146604624E+03 energy without entropy= -0.640146604624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1427394E-01 (-0.1557559E-01) number of electron 479.9999988 magnetization augmentation part 17.5363135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8734 0.8734 free energy = -0.640160878563E+03 energy without entropy= -0.640160878563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6637923E-03 (-0.1714752E-03) number of electron 479.9999988 magnetization augmentation part 17.5361614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5838 1.0243 2.1434 free energy = -0.640160214771E+03 energy without entropy= -0.640160214771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1257231E-03 (-0.2321086E-03) number of electron 479.9999988 magnetization augmentation part 17.5366958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 2.2207 0.9722 0.8436 free energy = -0.640160089048E+03 energy without entropy= -0.640160089048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2389738E-04 (-0.4465115E-04) number of electron 479.9999988 magnetization augmentation part 17.5366958 magnetization free energy = -0.640160112945E+03 energy without entropy= -0.640160112945E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1414 2 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0.101E+02 -.683E+02 -.121E+03 -.111E+02 0.752E+02 0.124E+03 0.909E+00 -.696E+01 -.281E+01 -.359E-03 0.619E-03 0.321E-03 0.101E+02 0.683E+02 -.121E+03 -.111E+02 -.752E+02 0.124E+03 0.909E+00 0.696E+01 -.281E+01 -.359E-03 -.619E-03 0.321E-03 ----------------------------------------------------------------------------------------------- -.366E+02 0.250E-10 -.700E+02 0.256E-12 0.568E-13 -.388E-11 0.365E+02 0.000E+00 0.701E+02 0.549E-01 0.901E-11 -.112E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97561 2.31385 3.91558 0.044227 0.014745 -0.040835 12.03511 7.23715 3.91558 0.044227 -0.014745 -0.040835 1.22904 7.17926 6.54140 -0.001279 0.006794 0.000420 9.28854 2.37174 6.54140 -0.001279 -0.006794 0.000420 1.42315 7.17430 10.75071 0.010444 0.001763 0.021064 9.48265 2.37670 10.75071 0.010444 -0.001763 0.021064 4.08347 2.44537 8.60248 0.007883 0.049685 0.009783 12.14297 7.10563 8.60248 0.007883 -0.049685 0.009783 6.72040 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----------------------------------------------------------------------------------- total drift: -0.056502 0.000000 -0.009981 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5863388239 eV energy without entropy= -647.5863388239 energy(sigma->0) = -647.58633882 d Force =-0.1144768E-02[-0.381E-02, 0.152E-02] d Energy =-0.3648468E-03-0.780E-03 d Force =-0.3051749E+02[-0.305E+02,-0.306E+02] d Ewald =-0.3051749E+02 0.442E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4179441E-02 (-0.3522991E+00) number of electron 479.9999981 magnetization augmentation part 17.5343269 magnetization free energy = -0.640155909606E+03 energy without entropy= -0.640155909606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.7186205E-02 (-0.7874905E-02) number of electron 479.9999981 magnetization augmentation part 17.5355427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8451 0.8451 free energy = -0.640163095811E+03 energy without entropy= -0.640163095811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3818125E-03 (-0.8610237E-04) number of electron 479.9999981 magnetization augmentation part 17.5348288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5755 1.0235 2.1274 free energy = -0.640162713999E+03 energy without entropy= -0.640162713999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.8716848E-04 (-0.1294276E-03) number of electron 479.9999981 magnetization augmentation part 17.5335984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3255 2.2040 0.9872 0.7854 free energy = -0.640162626830E+03 energy without entropy= -0.640162626830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1509222E-04 (-0.2492807E-04) number of electron 479.9999981 magnetization augmentation part 17.5335984 magnetization free energy = -0.640162641923E+03 energy without entropy= -0.640162641923E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1419 2 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0.102E+02 -.683E+02 -.121E+03 -.111E+02 0.753E+02 0.124E+03 0.912E+00 -.697E+01 -.281E+01 0.186E-03 -.568E-03 -.264E-03 0.102E+02 0.683E+02 -.121E+03 -.111E+02 -.753E+02 0.124E+03 0.912E+00 0.697E+01 -.281E+01 0.186E-03 0.568E-03 -.264E-03 ----------------------------------------------------------------------------------------------- -.365E+02 0.261E-10 -.705E+02 0.140E-12 -.426E-13 -.328E-11 0.366E+02 0.000E+00 0.703E+02 -.436E-01 -.496E-11 0.789E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97439 2.31470 3.91509 0.044100 0.014554 -0.039102 12.03389 7.23630 3.91509 0.044100 -0.014554 -0.039102 1.22853 7.18005 6.54402 0.000030 0.005864 -0.005722 9.28803 2.37095 6.54402 0.000030 -0.005864 -0.005722 1.42253 7.17398 10.75171 0.010558 -0.000302 0.019039 9.48203 2.37702 10.75171 0.010558 0.000302 0.019039 4.08294 2.44470 8.60343 0.013600 0.061135 0.007213 12.14244 7.10630 8.60343 0.013600 -0.061135 0.007213 6.72037 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----------------------------------------------------------------------------------- total drift: 0.021732 0.000000 -0.102160 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5873120016 eV energy without entropy= -647.5873120016 energy(sigma->0) = -647.58731200 d Force = 0.8893160E-03[-0.945E-03, 0.272E-02] d Energy = 0.9731777E-03-0.839E-04 d Force = 0.2180274E+02[ 0.218E+02, 0.218E+02] d Ewald = 0.2180274E+02-0.217E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.7072905E-03 (-0.2004430E+00) number of electron 479.9999982 magnetization augmentation part 17.5326545 magnetization free energy = -0.640161919540E+03 energy without entropy= -0.640161919540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4110838E-02 (-0.4507274E-02) number of electron 479.9999982 magnetization augmentation part 17.5327915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8475 0.8475 free energy = -0.640166030378E+03 energy without entropy= -0.640166030378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2012641E-03 (-0.5087061E-04) number of electron 479.9999982 magnetization augmentation part 17.5330478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5722 1.0236 2.1209 free energy = -0.640165829114E+03 energy without entropy= -0.640165829114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4394259E-04 (-0.7045596E-04) number of electron 479.9999982 magnetization 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0.00000 0.00000 vdW -9.43751 -8.32017 -8.06697 0.00000 0.00000 0.11791 ------------------------------------------------------------------------------------- Total -6.68592 -8.28431 -3.37340 0.00000 0.00000 -0.56755 in kB -2.67615 -3.31594 -1.35026 0.00000 0.00000 -0.22717 external pressure = -2.45 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.81296 -0.024478 -0.002829 0.009906 7.22771 9.12005 10.44610 -0.003822 -0.008115 -0.023821 15.28721 0.43095 10.44610 -0.003822 0.008115 -0.023821 6.80404 4.49089 5.44679 0.000017 -0.000212 0.025365 14.86354 5.06011 5.44679 0.000017 0.000212 0.025365 6.66626 0.38398 11.66872 0.000661 -0.010188 -0.015161 14.72576 9.16702 11.66872 0.000661 0.010188 -0.015161 ----------------------------------------------------------------------------------- total drift: -0.013259 0.000000 -0.000338 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5916783617 eV energy without entropy= -647.5916783617 energy(sigma->0) = -647.59167836 d Force = 0.3975050E-02[ 0.193E-02, 0.602E-02] d Energy = 0.4366360E-02-0.391E-03 d Force =-0.1664616E+02[-0.166E+02,-0.167E+02] d Ewald =-0.1664616E+02-0.300E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004366 1 .order -0.003975 -0.006019 -0.001931 (g-gl).g = 0.152E-01 g.g = 0.178E-01 gl.gl = 0.181E-01 g(Force) = 0.178E-01 g(Stress)= 0.000E+00 ortho = 0.281E-02 gamma = 0.83798 trial = 0.29785 opt step = 0.43859 (harmonic = 0.43859) maximal distance =0.00768751 next E = -647.591743 (d E = -0.00443) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.5093942E-03 (-0.4526568E-01) number of electron 479.9999982 magnetization augmentation part 17.5325211 magnetization free energy = -0.640165319720E+03 energy without entropy= -0.640165319720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.9301668E-03 (-0.1048113E-02) number of electron 479.9999982 magnetization augmentation part 17.5324966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 0.9145 free energy = -0.640166249887E+03 energy without entropy= -0.640166249887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 0.3130871E-04 (-0.1181554E-04) number of electron 479.9999982 magnetization augmentation part 17.5324966 magnetization free energy = -0.640166218578E+03 energy without entropy= -0.640166218578E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1421 2 -40.1421 3 -39.4168 4 -39.4168 5 -38.6821 6 -38.6821 7 -42.4488 8 -42.4488 9 -43.3828 10 -43.3828 11 -42.2853 12 -42.2853 13 -97.3828 14 -97.3828 15 -97.6381 16 -97.6381 17 -96.1391 18 -96.1391 19 -97.6334 20 -97.6334 21 -96.2913 22 -96.2913 23 -97.4675 24 -97.4675 25 -96.3909 26 -96.3909 27 -97.3806 28 -97.3806 29 -97.5193 30 -97.5193 31 -78.7179 32 -78.7179 33 -78.8899 34 -78.8899 35 -78.7643 36 -78.7643 37 -78.3595 38 -78.3595 39 -79.4837 40 -79.4837 41 -78.0010 42 -78.0010 43 -80.2534 44 -80.2534 45 -79.2272 46 -79.2272 47 -79.4526 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-0.022630 -0.006207 0.016043 7.22750 9.12047 10.44532 -0.007158 -0.009259 -0.016392 15.28700 0.43053 10.44532 -0.007158 0.009259 -0.016392 6.80336 4.49132 5.44834 -0.001442 -0.013122 0.013543 14.86286 5.05968 5.44834 -0.001442 0.013122 0.013543 6.66599 0.38431 11.66817 0.001528 -0.009280 -0.014987 14.72549 9.16669 11.66817 0.001528 0.009280 -0.014987 ----------------------------------------------------------------------------------- total drift: -0.069975 0.000000 -0.037865 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5926915456 eV energy without entropy= -647.5926915456 energy(sigma->0) = -647.59269155 d Force = 0.8134737E-03[ 0.714E-03, 0.913E-03] d Energy = 0.1013184E-02-0.200E-03 d Force =-0.7857480E+01[-0.785E+01,-0.786E+01] d Ewald =-0.7857479E+01-0.104E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4196241E-02 (-0.1773534E+00) number of electron 479.9999980 magnetization augmentation part 17.5314018 magnetization free energy = -0.640162053646E+03 energy without entropy= -0.640162053646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3558652E-02 (-0.3942005E-02) number of electron 479.9999980 magnetization augmentation part 17.5314749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8862 0.8862 free energy = -0.640165612297E+03 energy without entropy= -0.640165612297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1448711E-03 (-0.4670433E-04) number of electron 479.9999980 magnetization augmentation part 17.5317311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5834 1.0255 2.1413 free energy = -0.640165467426E+03 energy without entropy= -0.640165467426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.1340329E-04 (-0.5566623E-04) number of electron 479.9999980 magnetization augmentation part 17.5317311 magnetization free energy = -0.640165454023E+03 energy without entropy= -0.640165454023E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1422 2 -40.1422 3 -39.4134 4 -39.4134 5 -38.6801 6 -38.6801 7 -42.4501 8 -42.4501 9 -43.3805 10 -43.3805 11 -42.2863 12 -42.2863 13 -97.3792 14 -97.3792 15 -97.6373 16 -97.6373 17 -96.1375 18 -96.1375 19 -97.6340 20 -97.6340 21 -96.2921 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----------------------------------------------------------------------------------------------- -.360E+02 0.480E-10 -.705E+02 0.549E-12 0.142E-13 0.105E-11 0.359E+02 0.000E+00 0.706E+02 -.118E-01 0.123E-10 -.207E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97812 2.31368 3.91461 0.035407 0.011923 -0.041058 12.03762 7.23732 3.91461 0.035407 -0.011923 -0.041058 1.22944 7.17884 6.53912 -0.003116 0.003968 0.004415 9.28894 2.37216 6.53912 -0.003116 -0.003968 0.004415 1.42402 7.17455 10.75057 0.010209 0.004288 0.017896 9.48352 2.37645 10.75057 0.010209 -0.004288 0.017896 4.08437 2.44803 8.60197 -0.003937 0.010049 0.008313 12.14387 7.10297 8.60197 -0.003937 -0.010049 0.008313 6.72031 7.23185 5.09768 -0.001774 -0.008048 -0.003047 14.77981 2.31915 5.09768 -0.001774 0.008048 -0.003047 6.77305 7.15119 12.18097 0.004866 0.012372 0.007535 14.83255 2.39981 12.18097 0.004866 -0.012372 0.007535 11.90504 2.34657 8.44247 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6.69846 9.03215 3.97006 0.091599 -0.061492 -0.200204 14.75796 0.51885 3.97006 0.091599 0.061492 -0.200204 6.78350 5.31062 13.13462 -0.023006 0.018545 0.045843 14.84300 4.24038 13.13462 -0.023006 -0.018545 0.045843 6.22624 8.24861 6.78278 -0.074127 -0.026581 0.023310 14.28574 1.30239 6.78278 -0.074127 0.026581 0.023310 6.36747 6.35944 10.33569 0.011603 -0.024747 -0.006112 14.42697 3.19156 10.33569 0.011603 0.024747 -0.006112 8.76199 7.45470 5.32503 -0.007113 0.061767 -0.008561 0.70249 2.09630 5.32503 -0.007113 -0.061767 -0.008561 8.82165 6.99676 11.90774 -0.015881 0.001167 -0.024941 0.76215 2.55424 11.90774 -0.015881 -0.001167 -0.024941 6.83470 5.35762 5.92552 -0.013499 0.049364 -0.009741 14.89420 4.19338 5.92552 -0.013499 -0.049364 -0.009741 6.77135 9.01460 11.30830 0.030916 0.011878 -0.025221 14.83085 0.53640 11.30830 0.030916 -0.011878 -0.025221 9.53933 6.31482 8.54717 0.025737 0.060393 -0.015509 1.47983 3.23618 8.54717 0.025737 -0.060393 -0.015509 9.55522 7.90328 8.63440 -0.018071 0.016972 -0.005528 1.49572 1.64772 8.63440 -0.018071 -0.016972 -0.005528 6.71480 3.12991 8.46421 -0.022882 -0.037427 -0.000411 14.77430 6.42109 8.46421 -0.022882 0.037427 -0.000411 6.70707 1.56488 8.65040 -0.010844 0.006479 -0.007501 14.76657 7.98612 8.65040 -0.010844 -0.006479 -0.007501 11.63642 5.21957 6.71742 0.032763 0.031658 0.064904 3.57692 4.33143 6.71742 0.032763 -0.031658 0.064904 11.75838 9.01725 10.42411 -0.011007 -0.005650 -0.039417 3.69888 0.53375 10.42411 -0.011007 0.005650 -0.039417 4.06357 5.12527 7.97736 0.014999 0.064347 0.045131 12.12307 4.42573 7.97736 0.014999 -0.064347 0.045131 4.02151 9.26548 9.11622 -0.009168 -0.018103 -0.022940 12.08101 0.28552 9.11622 -0.009168 0.018103 -0.022940 11.84264 5.63772 10.96015 0.000545 -0.002625 0.019031 3.78314 3.91328 10.96015 0.000545 0.002625 0.019031 11.82443 8.81888 6.28397 -0.048566 0.109744 -0.027687 3.76493 0.73212 6.28397 -0.048566 -0.109744 -0.027687 5.12469 3.06582 10.92401 -0.032618 0.014126 -0.003331 13.18419 6.48518 10.92401 -0.032618 -0.014126 -0.003331 5.20264 1.34372 6.55386 0.007282 -0.028943 0.002402 13.26214 8.20728 6.55386 0.007282 0.028943 0.002402 0.14058 1.12032 13.97066 -0.064157 -0.006588 -0.033598 8.20008 8.43068 13.97066 -0.064157 0.006588 -0.033598 0.08263 3.82861 3.46556 0.024524 0.019520 0.061599 8.14213 5.72239 3.46556 0.024524 -0.019520 0.061599 6.68785 5.55934 2.94178 0.079605 0.046984 0.045378 14.74735 3.99166 2.94178 0.079605 -0.046984 0.045378 6.73564 8.90681 14.23548 -0.032569 0.119265 0.017145 14.79514 0.64419 14.23548 -0.032569 -0.119265 0.017145 12.22232 3.37339 4.72031 -0.035333 0.022229 0.005422 4.16282 6.17761 4.72031 -0.035333 -0.022229 0.005422 12.25264 1.42986 12.54438 0.006339 -0.011371 0.004485 4.19314 8.12114 12.54438 0.006339 0.011371 0.004485 4.16981 6.54098 12.66310 0.021944 -0.003746 0.013696 12.22931 3.01002 12.66310 0.021944 0.003746 0.013696 4.14459 7.72616 4.46791 0.021400 -0.037484 -0.011836 12.20409 1.82484 4.46791 0.021400 0.037484 -0.011836 6.37784 5.24126 14.01355 0.004650 0.011274 -0.036122 14.43734 4.30974 14.01355 0.004650 -0.011274 -0.036122 7.15074 8.93907 3.11139 -0.054582 -0.016814 0.131546 15.21024 0.61193 3.11139 -0.054582 0.016814 0.131546 6.76491 4.38923 12.75248 0.004542 -0.003223 -0.001163 14.82441 5.16177 12.75248 0.004542 0.003223 -0.001163 6.84857 0.42797 4.23562 -0.021764 0.061311 0.043278 14.90807 9.12303 4.23562 -0.021764 -0.061311 0.043278 5.52387 6.50947 9.85959 -0.032241 0.002029 -0.023696 13.58337 3.04153 9.85959 -0.032241 -0.002029 -0.023696 5.48163 7.90571 7.35243 0.034579 0.023947 -0.043580 13.54113 1.64529 7.35243 0.034579 -0.023947 -0.043580 6.91852 5.74349 9.80060 0.001624 0.008679 0.012370 14.97802 3.80751 9.80060 0.001624 -0.008679 0.012370 6.91726 8.62548 7.39105 0.019695 0.028882 0.028833 14.97676 0.92552 7.39105 0.019695 -0.028882 0.028833 9.37366 6.20446 12.12947 0.032394 -0.032425 0.017960 1.31416 3.34654 12.12947 0.032394 0.032425 0.017960 9.32781 8.26147 5.21033 -0.045277 -0.050775 0.034010 1.26831 1.28953 5.21033 -0.045277 0.050775 0.034010 9.34260 6.69117 5.53953 0.007326 -0.015598 0.022293 1.28310 2.85983 5.53953 0.007326 0.015598 0.022293 9.44450 7.76985 11.88884 -0.016168 -0.009846 0.012271 1.38500 1.78115 11.88884 -0.016168 0.009846 0.012271 7.23595 5.16623 6.81454 -0.018244 0.012347 0.029676 15.29545 4.38477 6.81454 -0.018244 -0.012347 0.029676 7.22708 9.12133 10.44375 -0.014881 -0.011578 -0.002276 15.28658 0.42967 10.44375 -0.014881 0.011578 -0.002276 6.80200 4.49219 5.45145 -0.005071 -0.040201 -0.011906 14.86150 5.05881 5.45145 -0.005071 0.040201 -0.011906 6.66547 0.38497 11.66708 0.002847 -0.008693 -0.016160 14.72497 9.16603 11.66708 0.002847 0.008693 -0.016160 ----------------------------------------------------------------------------------- total drift: -0.104924 0.000000 0.081142 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5930898949 eV energy without entropy= -647.5930898949 energy(sigma->0) = -647.59308989 d Force =-0.4047368E-04[-0.151E-02, 0.143E-02] d Energy = 0.3983493E-03-0.439E-03 d Force =-0.1569882E+02[-0.157E+02,-0.157E+02] d Ewald =-0.1569882E+02 0.109E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2268102E-03 (-0.4688562E-01) number of electron 479.9999981 magnetization augmentation part 17.5326488 magnetization free energy = -0.640165240616E+03 energy without entropy= -0.640165240616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9701809E-03 (-0.1052761E-02) number of electron 479.9999981 magnetization augmentation part 17.5327790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8105 0.8105 free energy = -0.640166210797E+03 energy without entropy= -0.640166210797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.5247393E-04 (-0.1040573E-04) number of electron 479.9999981 magnetization augmentation part 17.5327790 magnetization free energy = -0.640166158323E+03 energy without entropy= -0.640166158323E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1421 2 -40.1421 3 -39.4135 4 -39.4135 5 -38.6802 6 -38.6802 7 -42.4498 8 -42.4498 9 -43.3812 10 -43.3812 11 -42.2862 12 -42.2862 13 -97.3802 14 -97.3802 15 -97.6375 16 -97.6375 17 -96.1386 18 -96.1386 19 -97.6331 20 -97.6331 21 -96.2917 22 -96.2917 23 -97.4659 24 -97.4659 25 -96.3908 26 -96.3908 27 -97.3788 28 -97.3788 29 -97.5178 30 -97.5178 31 -78.7156 32 -78.7156 33 -78.8889 34 -78.8889 35 -78.7669 36 -78.7669 37 -78.3582 38 -78.3582 39 -79.4848 40 -79.4848 41 -78.0004 42 -78.0004 43 -80.2513 44 -80.2513 45 -79.2304 46 -79.2304 47 -79.4531 48 -79.4531 49 -78.1926 50 -78.1926 51 -79.8758 52 -79.8758 53 -78.5574 54 -78.5574 55 -79.1595 56 -79.1595 57 -78.6174 58 -78.6174 59 -79.4582 60 -79.4582 61 -78.1549 62 -78.1549 63 -79.1865 64 -79.1865 65 -78.2852 66 -78.2852 67 -42.2069 68 -42.2069 69 -42.1502 70 -42.1502 71 -42.3359 72 -42.3359 73 -42.3811 74 -42.3811 75 -42.3493 76 -42.3493 77 -41.3872 78 -41.3872 79 -42.2237 80 -42.2237 81 -42.0305 82 -42.0305 83 -41.1392 84 -41.1392 85 -42.9402 86 -42.9402 87 -41.2682 88 -41.2682 89 -43.2066 90 -43.2066 91 -42.9079 92 -42.9079 93 -43.8370 94 -43.8370 95 -44.0939 96 -44.0939 97 -43.1043 98 -43.1043 99 -42.9015 100 -42.9015 101 -41.5591 102 -41.5591 103 -41.4337 104 -41.4337 105 -42.7909 106 -42.7909 107 -42.6217 108 -42.6217 109 -43.8430 110 -43.8430 111 -41.6080 112 -41.6080 113 -43.0061 114 -43.0061 115 -42.2327 116 -42.2327 117 -42.3634 118 -42.3634 119 -42.1211 120 -42.1211 121 -42.4038 122 -42.4038 123 -41.4440 124 -41.4440 125 -42.8151 126 -42.8151 127 -43.0142 128 -43.0142 129 -41.4764 130 -41.4764 131 -42.4565 132 -42.4565 133 -41.9385 134 -41.9385 135 -42.6966 136 -42.6966 137 -41.5602 138 -41.5602 E-fermi : -3.5085 XC(G=0): -3.6780 alpha+bet : -2.6498 Fermi energy: -3.5084622209 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8661 2.00000 2 -32.8661 2.00000 3 -32.1287 2.00000 4 -32.1287 2.00000 5 -31.3965 2.00000 6 -31.3965 2.00000 7 -24.9379 2.00000 8 -24.9378 2.00000 9 -24.4925 2.00000 10 -24.4924 2.00000 11 -24.1786 2.00000 12 -24.1779 2.00000 13 -24.0490 2.00000 14 -24.0482 2.00000 15 -24.0305 2.00000 16 -24.0282 2.00000 17 -23.9228 2.00000 18 -23.9227 2.00000 19 -23.7632 2.00000 20 -23.7626 2.00000 21 -23.6744 2.00000 22 -23.6743 2.00000 23 -23.5273 2.00000 24 -23.5261 2.00000 25 -23.4280 2.00000 26 -23.4263 2.00000 27 -23.2916 2.00000 28 -23.2903 2.00000 29 -23.2709 2.00000 30 -23.2693 2.00000 31 -23.1589 2.00000 32 -23.1588 2.00000 33 -22.9446 2.00000 34 -22.9438 2.00000 35 -22.8990 2.00000 36 -22.8983 2.00000 37 -22.7265 2.00000 38 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-8.3435 2.00000 138 -8.2797 2.00000 139 -8.1600 2.00000 140 -8.1576 2.00000 141 -8.0585 2.00000 142 -7.9618 2.00000 143 -7.9120 2.00000 144 -7.8393 2.00000 145 -7.8230 2.00000 146 -7.7816 2.00000 147 -7.7391 2.00000 148 -7.7382 2.00000 149 -7.6081 2.00000 150 -7.4659 2.00000 151 -7.2234 2.00000 152 -7.2069 2.00000 153 -6.8014 2.00000 154 -6.7852 2.00000 155 -6.6148 2.00000 156 -6.6026 2.00000 157 -6.4845 2.00000 158 -6.4757 2.00000 159 -6.4421 2.00000 160 -6.4226 2.00000 161 -6.2407 2.00000 162 -6.2030 2.00000 163 -6.1940 2.00000 164 -6.1862 2.00000 165 -6.1535 2.00000 166 -6.1088 2.00000 167 -6.0273 2.00000 168 -6.0202 2.00000 169 -5.8434 2.00000 170 -5.8284 2.00000 171 -5.7479 2.00000 172 -5.7340 2.00000 173 -5.7004 2.00000 174 -5.6549 2.00000 175 -5.6143 2.00000 176 -5.5637 2.00000 177 -5.5348 2.00000 178 -5.5285 2.00000 179 -5.4886 2.00000 180 -5.4838 2.00000 181 -5.4436 2.00000 182 -5.4318 2.00000 183 -5.4317 2.00000 184 -5.4281 2.00000 185 -5.4024 2.00000 186 -5.3937 2.00000 187 -5.3781 2.00000 188 -5.3593 2.00000 189 -5.3501 2.00000 190 -5.3209 2.00000 191 -5.3157 2.00000 192 -5.3135 2.00000 193 -5.2942 2.00000 194 -5.2677 2.00000 195 -5.2561 2.00000 196 -5.2519 2.00000 197 -5.2417 2.00000 198 -5.2381 2.00000 199 -5.2250 2.00000 200 -5.2072 2.00000 201 -5.2029 2.00000 202 -5.1882 2.00000 203 -5.1468 2.00000 204 -5.1378 2.00000 205 -5.1095 2.00000 206 -5.1006 2.00000 207 -5.0931 2.00000 208 -5.0725 2.00000 209 -5.0532 2.00000 210 -5.0293 2.00000 211 -5.0228 2.00000 212 -5.0112 2.00000 213 -5.0073 2.00000 214 -5.0029 2.00000 215 -4.9852 2.00000 216 -4.9816 2.00000 217 -4.9652 2.00000 218 -4.9548 2.00000 219 -4.9164 2.00000 220 -4.9026 2.00000 221 -4.8341 2.00000 222 -4.8284 2.00000 223 -4.2982 2.00000 224 -4.2949 2.00000 225 -4.2415 2.00000 226 -4.2083 2.00000 227 -4.1382 2.00000 228 -4.0770 2.00000 229 -4.0531 2.00000 230 -4.0318 2.00000 231 -4.0154 2.00000 232 -3.9880 2.00000 233 -3.9822 2.00000 234 -3.9705 2.00000 235 -3.9231 2.00000 236 -3.8570 2.00000 237 -3.8135 2.00000 238 -3.7945 2.00000 239 -3.7653 2.00000 240 -3.7640 2.00000 241 -0.2265 0.00000 242 0.2943 0.00000 243 0.7119 0.00000 244 0.8989 0.00000 245 1.2739 0.00000 246 1.3076 0.00000 247 1.4664 0.00000 248 1.5161 0.00000 249 1.7102 0.00000 250 1.7197 0.00000 251 1.7725 0.00000 252 1.9566 0.00000 253 2.0546 0.00000 254 2.1117 0.00000 255 2.1809 0.00000 256 2.1818 0.00000 257 2.2223 0.00000 258 2.3828 0.00000 259 2.4095 0.00000 260 2.5058 0.00000 261 2.5398 0.00000 262 2.6567 0.00000 263 2.6817 0.00000 264 2.7325 0.00000 265 2.7347 0.00000 266 2.7657 0.00000 267 2.8249 0.00000 268 2.8621 0.00000 269 2.9062 0.00000 270 2.9995 0.00000 271 3.0309 0.00000 272 3.0402 0.00000 273 3.0712 0.00000 274 3.1074 0.00000 275 3.1461 0.00000 276 3.1811 0.00000 277 3.2202 0.00000 278 3.2204 0.00000 279 3.2994 0.00000 280 3.3342 0.00000 281 3.3999 0.00000 282 3.4138 0.00000 283 3.4483 0.00000 284 3.4507 0.00000 285 3.4821 0.00000 286 3.4974 0.00000 287 3.5206 0.00000 288 3.5679 0.00000 289 3.5915 0.00000 290 3.6066 0.00000 291 3.6537 0.00000 292 3.6547 0.00000 293 3.6693 0.00000 294 3.7203 0.00000 295 3.7548 0.00000 296 3.7972 0.00000 297 3.8545 0.00000 298 3.8594 0.00000 299 3.8804 0.00000 300 3.9276 0.00000 301 3.9620 0.00000 302 4.0267 0.00000 303 4.0594 0.00000 304 4.0651 0.00000 305 4.0782 0.00000 306 4.0903 0.00000 307 4.1145 0.00000 308 4.1264 0.00000 309 4.1462 0.00000 310 4.1613 0.00000 311 4.1711 0.00000 312 4.1879 0.00000 313 4.2013 0.00000 314 4.2837 0.00000 315 4.2971 0.00000 316 4.3006 0.00000 317 4.3675 0.00000 318 4.3837 0.00000 319 4.3865 0.00000 320 4.4426 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.8661 2.00000 2 -32.8661 2.00000 3 -32.1287 2.00000 4 -32.1287 2.00000 5 -31.3965 2.00000 6 -31.3965 2.00000 7 -24.9378 2.00000 8 -24.9378 2.00000 9 -24.4926 2.00000 10 -24.4924 2.00000 11 -24.1781 2.00000 12 -24.1779 2.00000 13 -24.0492 2.00000 14 -24.0485 2.00000 15 -24.0295 2.00000 16 -24.0294 2.00000 17 -23.9227 2.00000 18 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10.33567 0.000497 -0.024670 -0.003088 14.42766 3.19118 10.33567 0.000497 0.024670 -0.003088 8.76243 7.45450 5.32250 -0.015664 0.035947 0.009330 0.70293 2.09650 5.32250 -0.015664 -0.035947 0.009330 8.82171 6.99681 11.90894 -0.010560 -0.008944 -0.029664 0.76221 2.55419 11.90894 -0.010560 0.008944 -0.029664 6.83511 5.35736 5.92448 -0.011699 0.034192 -0.014487 14.89461 4.19364 5.92448 -0.011699 -0.034192 -0.014487 6.77166 9.01424 11.30894 0.025946 0.011841 -0.020943 14.83116 0.53676 11.30894 0.025946 -0.011841 -0.020943 9.53925 6.31506 8.54744 0.017903 0.046163 -0.013905 1.47975 3.23594 8.54744 0.017903 -0.046163 -0.013905 9.55544 7.90326 8.63557 -0.010456 0.006513 -0.009754 1.49594 1.64774 8.63557 -0.010456 -0.006513 -0.009754 6.71471 3.12973 8.46379 -0.015836 -0.023938 0.001974 14.77421 6.42127 8.46379 -0.015836 0.023938 0.001974 6.70689 1.56520 8.65067 -0.010596 0.004527 -0.007167 14.76639 7.98580 8.65067 -0.010596 -0.004527 -0.007167 11.63664 5.21893 6.71809 0.020841 0.029388 0.046359 3.57714 4.33207 6.71809 0.020841 -0.029388 0.046359 11.75881 9.01725 10.42388 -0.014278 -0.002124 -0.032756 3.69931 0.53375 10.42388 -0.014278 0.002124 -0.032756 4.06385 5.12570 7.97842 0.014745 0.039608 0.031463 12.12335 4.42530 7.97842 0.014745 -0.039608 0.031463 4.02229 9.26546 9.11549 -0.010159 -0.006273 -0.014163 12.08179 0.28554 9.11549 -0.010159 0.006273 -0.014163 11.84245 5.63779 10.96016 0.005581 0.000482 0.018436 3.78295 3.91321 10.96016 0.005581 -0.000482 0.018436 11.82500 8.81877 6.28402 -0.039410 0.091178 -0.020726 3.76550 0.73223 6.28402 -0.039410 -0.091178 -0.020726 5.12463 3.06549 10.92415 -0.023864 0.011230 0.006558 13.18413 6.48551 10.92415 -0.023864 -0.011230 0.006558 5.20283 1.34545 6.55404 0.007897 -0.028165 0.002522 13.26233 8.20555 6.55404 0.007897 0.028165 0.002522 0.13953 1.12117 13.97083 -0.052341 -0.004977 -0.034944 8.19903 8.42983 13.97083 -0.052341 0.004977 -0.034944 0.08183 3.82696 3.46327 0.033641 0.029194 0.063982 8.14133 5.72404 3.46327 0.033641 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-0.022555 0.039512 0.033105 14.90720 9.12213 4.23580 -0.022555 -0.039512 0.033105 5.52458 6.50984 9.85944 -0.033558 0.002991 -0.021375 13.58408 3.04116 9.85944 -0.033558 -0.002991 -0.021375 5.48296 7.90421 7.35322 0.026369 0.022429 -0.037307 13.54246 1.64679 7.35322 0.026369 -0.022429 -0.037307 6.91880 5.74387 9.80029 0.005719 0.005158 0.011766 14.97830 3.80713 9.80029 0.005719 -0.005158 0.011766 6.91869 8.62370 7.39177 0.020254 0.032548 0.032344 14.97819 0.92730 7.39177 0.020254 -0.032548 0.032344 9.37392 6.20422 12.13039 0.027254 -0.023198 0.014639 1.31442 3.34678 12.13039 0.027254 0.023198 0.014639 9.32811 8.26094 5.20983 -0.032490 -0.031969 0.032448 1.26861 1.29006 5.20983 -0.032490 0.031969 0.032448 9.34244 6.69054 5.53796 0.003832 -0.009473 0.022563 1.28294 2.86046 5.53796 0.003832 0.009473 0.022563 9.44444 7.76994 11.88952 -0.015109 -0.009940 0.011810 1.38494 1.78106 11.88952 -0.015109 0.009940 0.011810 7.23585 5.16652 6.81400 -0.020390 0.009081 0.023602 15.29535 4.38448 6.81400 -0.020390 -0.009081 0.023602 7.22729 9.12089 10.44456 -0.011319 -0.010271 -0.010235 15.28679 0.43011 10.44456 -0.011319 0.010271 -0.010235 6.80270 4.49174 5.44985 -0.003322 -0.026676 0.001194 14.86220 5.05926 5.44985 -0.003322 0.026676 0.001194 6.66574 0.38464 11.66764 0.002140 -0.009154 -0.016384 14.72524 9.16636 11.66764 0.002140 0.009154 -0.016384 ----------------------------------------------------------------------------------- total drift: -0.096475 0.000000 0.060881 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5931961725 eV energy without entropy= -647.5931961725 energy(sigma->0) = -647.59319617 d Force = 0.2528505E-03[-0.270E-03, 0.776E-03] d Energy = 0.1062776E-03 0.147E-03 d Force = 0.8062975E+01[ 0.807E+01, 0.806E+01] d Ewald = 0.8062977E+01-0.168E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1533373E-02 (-0.2138120E+00) number of electron 479.9999977 magnetization augmentation part 17.5307311 magnetization free energy = -0.640164677424E+03 energy without entropy= -0.640164677424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4684291E-02 (-0.5030934E-02) number of electron 479.9999977 magnetization augmentation part 17.5308790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8291 0.8291 free energy = -0.640169361715E+03 energy without entropy= -0.640169361715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2151584E-03 (-0.5567020E-04) number of electron 479.9999977 magnetization augmentation part 17.5311694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5646 1.0156 2.1137 free energy = -0.640169146556E+03 energy without entropy= -0.640169146556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.5055045E-04 (-0.7943918E-04) number of electron 479.9999977 magnetization augmentation part 17.5311694 magnetization free energy = -0.640169096006E+03 energy without entropy= -0.640169096006E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1431 2 -40.1431 3 -39.4122 4 -39.4122 5 -38.6790 6 -38.6790 7 -42.4508 8 -42.4508 9 -43.3787 10 -43.3787 11 -42.2873 12 -42.2873 13 -97.3780 14 -97.3780 15 -97.6372 16 -97.6372 17 -96.1385 18 -96.1385 19 -97.6350 20 -97.6350 21 -96.2925 22 -96.2925 23 -97.4652 24 -97.4652 25 -96.3901 26 -96.3901 27 -97.3820 28 -97.3820 29 -97.5152 30 -97.5152 31 -78.7145 32 -78.7145 33 -78.8884 34 -78.8884 35 -78.7716 36 -78.7716 37 -78.3581 38 -78.3581 39 -79.4835 40 -79.4835 41 -78.0004 42 -78.0004 43 -80.2463 44 -80.2463 45 -79.2373 46 -79.2373 47 -79.4509 48 -79.4509 49 -78.1966 50 -78.1966 51 -79.8799 52 -79.8799 53 -78.5555 54 -78.5555 55 -79.1565 56 -79.1565 57 -78.6138 58 -78.6138 59 -79.4561 60 -79.4561 61 -78.1532 62 -78.1532 63 -79.1882 64 -79.1882 65 -78.2883 66 -78.2883 67 -42.2132 68 -42.2132 69 -42.1503 70 -42.1503 71 -42.3328 72 -42.3328 73 -42.3829 74 -42.3829 75 -42.3567 76 -42.3567 77 -41.3888 78 -41.3888 79 -42.2273 80 -42.2273 81 -42.0334 82 -42.0334 83 -41.1370 84 -41.1370 85 -42.9267 86 -42.9267 87 -41.2658 88 -41.2658 89 -43.2028 90 -43.2028 91 -42.9188 92 -42.9188 93 -43.8035 94 -43.8035 95 -44.0964 96 -44.0964 97 -43.1035 98 -43.1035 99 -42.9008 100 -42.9008 101 -41.5595 102 -41.5595 103 -41.4417 104 -41.4417 105 -42.7844 106 -42.7844 107 -42.6268 108 -42.6268 109 -43.8612 110 -43.8612 111 -41.6058 112 -41.6058 113 -43.0068 114 -43.0068 115 -42.2237 116 -42.2237 117 -42.3722 118 -42.3722 119 -42.1189 120 -42.1189 121 -42.3844 122 -42.3844 123 -41.4441 124 -41.4441 125 -42.8117 126 -42.8117 127 -43.0111 128 -43.0111 129 -41.4761 130 -41.4761 131 -42.4572 132 -42.4572 133 -41.9405 134 -41.9405 135 -42.7014 136 -42.7014 137 -41.5639 138 -41.5639 E-fermi : -3.5097 XC(G=0): -3.6775 alpha+bet : -2.6498 Fermi energy: -3.5096911727 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8670 2.00000 2 -32.8670 2.00000 3 -32.1275 2.00000 4 -32.1275 2.00000 5 -31.3953 2.00000 6 -31.3953 2.00000 7 -24.9274 2.00000 8 -24.9273 2.00000 9 -24.5007 2.00000 10 -24.5006 2.00000 11 -24.1716 2.00000 12 -24.1709 2.00000 13 -24.0457 2.00000 14 -24.0450 2.00000 15 -24.0264 2.00000 16 -24.0241 2.00000 17 -23.9274 2.00000 18 -23.9274 2.00000 19 -23.7659 2.00000 20 -23.7653 2.00000 21 -23.6705 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2.00000 221 -4.8338 2.00000 222 -4.8284 2.00000 223 -4.2975 2.00000 224 -4.2942 2.00000 225 -4.2418 2.00000 226 -4.2088 2.00000 227 -4.1384 2.00000 228 -4.0766 2.00000 229 -4.0524 2.00000 230 -4.0317 2.00000 231 -4.0153 2.00000 232 -3.9883 2.00000 233 -3.9822 2.00000 234 -3.9709 2.00000 235 -3.9242 2.00000 236 -3.8577 2.00000 237 -3.8138 2.00000 238 -3.7947 2.00000 239 -3.7652 2.00000 240 -3.7640 2.00000 241 -0.2243 0.00000 242 0.2996 0.00000 243 0.7123 0.00000 244 0.8992 0.00000 245 1.2761 0.00000 246 1.3104 0.00000 247 1.4673 0.00000 248 1.5213 0.00000 249 1.7083 0.00000 250 1.7196 0.00000 251 1.7737 0.00000 252 1.9562 0.00000 253 2.0553 0.00000 254 2.1113 0.00000 255 2.1809 0.00000 256 2.1812 0.00000 257 2.2214 0.00000 258 2.3849 0.00000 259 2.4089 0.00000 260 2.5081 0.00000 261 2.5381 0.00000 262 2.6563 0.00000 263 2.6809 0.00000 264 2.7289 0.00000 265 2.7342 0.00000 266 2.7633 0.00000 267 2.8233 0.00000 268 2.8611 0.00000 269 2.9055 0.00000 270 2.9985 0.00000 271 3.0308 0.00000 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----------------------------------------------------------------------------------------------- -.356E+02 0.304E-10 -.708E+02 -.389E-12 -.199E-12 0.398E-12 0.355E+02 0.000E+00 0.709E+02 -.645E-02 -.128E-12 -.570E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97946 2.31363 3.91396 0.033018 0.009377 -0.039990 12.03896 7.23737 3.91396 0.033018 -0.009377 -0.039990 1.22962 7.17863 6.53809 -0.003826 0.002153 0.007524 9.28912 2.37237 6.53809 -0.003826 -0.002153 0.007524 1.42450 7.17471 10.75058 0.009200 0.004119 0.016698 9.48400 2.37629 10.75058 0.009200 -0.004119 0.016698 4.08467 2.44902 8.60176 -0.006794 -0.002442 0.008499 12.14417 7.10198 8.60176 -0.006794 0.002442 0.008499 6.72027 7.23172 5.09831 -0.003762 -0.006254 -0.006040 14.77977 2.31928 5.09831 -0.003762 0.006254 -0.006040 6.77298 7.15248 12.18137 0.009407 0.005277 -0.002819 14.83248 2.39852 12.18137 0.009407 -0.005277 -0.002819 11.90435 2.34660 8.44215 -0.006180 0.001063 0.010052 3.84485 7.20440 8.44215 -0.006180 -0.001063 0.010052 2.60258 9.26831 4.65695 0.021150 -0.034711 0.001662 10.66208 0.28269 4.65695 0.021150 0.034711 0.001662 2.75754 4.96037 12.39361 -0.017216 -0.009503 -0.045536 10.81704 4.59063 12.39361 -0.017216 0.009503 -0.045536 2.44900 4.72286 4.86738 0.002649 -0.001009 -0.023373 10.50850 4.82814 4.86738 0.002649 0.001009 -0.023373 2.68183 0.10348 12.16446 0.001225 -0.015783 0.007022 10.74133 9.44752 12.16446 0.001225 0.015783 0.007022 6.93067 2.58384 4.36236 0.000409 0.007279 0.010429 14.99017 6.96716 4.36236 0.000409 -0.007279 0.010429 6.70334 2.40906 12.13614 -0.010564 0.020978 -0.022089 14.76284 7.14194 12.13614 -0.010564 -0.020978 -0.022089 0.24671 9.43556 8.57974 -0.016625 0.005856 0.019361 8.30621 0.11544 8.57974 -0.016625 -0.005856 0.019361 0.18581 4.97093 8.55143 0.016772 0.001353 0.016994 8.24531 4.58007 8.55143 0.016772 -0.001353 0.016994 2.04397 2.43780 8.41620 0.019566 0.043328 0.009766 10.10347 7.11320 8.41620 0.019566 -0.043328 0.009766 6.16419 2.31998 8.31995 0.023581 0.021651 -0.025172 14.22369 7.23102 8.31995 0.023581 -0.021651 -0.025172 4.09257 4.23505 7.55251 -0.007099 -0.016929 -0.052188 12.15207 5.31595 7.55251 -0.007099 0.016929 -0.052188 4.07307 0.61877 9.49795 0.019243 0.016999 0.024400 12.13257 8.93223 9.49795 0.019243 -0.016999 0.024400 4.24450 1.52763 6.61170 -0.002864 0.025417 0.039753 12.30400 8.02337 6.61170 -0.002864 -0.025417 0.039753 4.38543 3.40349 10.34652 0.039288 -0.005962 0.028378 12.44493 6.14751 10.34652 0.039288 0.005962 0.028378 7.32790 6.22412 3.25863 0.052019 -0.048114 -0.039689 15.38740 3.32688 3.25863 0.052019 0.048114 -0.039689 7.27494 8.12544 14.03314 -0.007593 -0.055436 0.040329 15.33444 1.42556 14.03314 -0.007593 0.055436 0.040329 4.74913 6.94108 4.50712 0.020345 0.041378 0.004374 12.80863 2.60992 4.50712 0.020345 -0.041378 0.004374 4.77412 7.33232 12.69139 -0.007751 0.002415 -0.020902 12.83362 2.21868 12.69139 -0.007751 -0.002415 -0.020902 6.70110 9.03076 3.96890 0.033337 -0.007613 -0.073935 14.76060 0.52024 3.96890 0.033337 0.007613 -0.073935 6.78368 5.31149 13.13521 -0.006508 -0.002588 0.003556 14.84318 4.23951 13.13521 -0.006508 0.002588 0.003556 6.22372 8.25046 6.78147 0.013812 0.025485 0.035616 14.28322 1.30054 6.78147 0.013812 -0.025485 0.035616 6.36671 6.35868 10.33568 -0.011200 -0.005861 -0.002346 14.42621 3.19232 10.33568 -0.011200 0.005861 -0.002346 8.76129 7.45542 5.32796 0.002825 0.055747 -0.008565 0.70179 2.09558 5.32796 0.002825 -0.055747 -0.008565 8.82145 6.99658 11.90601 -0.000873 -0.000792 -0.018102 0.76195 2.55442 11.90601 -0.000873 0.000792 -0.018102 6.83408 5.35837 5.92647 -0.008158 0.025419 0.000348 14.89358 4.19263 5.92647 -0.008158 -0.025419 0.000348 6.77138 9.01517 11.30731 0.024185 0.002119 -0.010943 14.83088 0.53583 11.30731 0.024185 -0.002119 -0.010943 9.53967 6.31519 8.54668 -0.000389 0.025303 -0.008346 1.48017 3.23581 8.54668 -0.000389 -0.025303 -0.008346 9.55483 7.90338 8.63297 -0.009815 0.003744 -0.007996 1.49533 1.64762 8.63297 -0.009815 -0.003744 -0.007996 6.71468 3.12977 8.46469 -0.014856 -0.031743 0.002044 14.77418 6.42123 8.46469 -0.014856 0.031743 0.002044 6.70713 1.56458 8.65000 -0.005447 0.002942 -0.003712 14.76663 7.98642 8.65000 -0.005447 -0.002942 -0.003712 11.63645 5.22068 6.71732 0.014324 0.027121 0.035763 3.57695 4.33032 6.71732 0.014324 -0.027121 0.035763 11.75771 9.01721 10.42392 -0.014454 -0.007795 -0.026647 3.69821 0.53379 10.42392 -0.014454 0.007795 -0.026647 4.06347 5.12534 7.97663 0.015003 0.040638 0.031887 12.12297 4.42566 7.97663 0.015003 -0.040638 0.031887 4.02051 9.26542 9.11682 -0.007785 -0.016570 -0.025310 12.08001 0.28558 9.11682 -0.007785 0.016570 -0.025310 11.84293 5.63765 10.96040 0.002267 0.000529 0.009121 3.78343 3.91335 10.96040 0.002267 -0.000529 0.009121 11.82326 8.82027 6.28362 -0.017185 0.050532 -0.004921 3.76376 0.73073 6.28362 -0.017185 -0.050532 -0.004921 5.12443 3.06635 10.92395 -0.024487 0.008717 -0.003571 13.18393 6.48465 10.92395 -0.024487 -0.008717 -0.003571 5.20253 1.34142 6.55369 -0.004144 -0.024217 0.004908 13.26203 8.20958 6.55369 -0.004144 0.024217 0.004908 0.14100 1.11931 13.96998 -0.032260 -0.019464 -0.035327 8.20050 8.43169 13.96998 -0.032260 0.019464 -0.035327 0.08398 3.83083 3.46897 -0.052885 -0.032572 0.041466 8.14348 5.72017 3.46897 -0.052885 0.032572 0.041466 6.68976 5.55891 2.94362 0.029939 0.001097 0.021769 14.74926 3.99209 2.94362 0.029939 -0.001097 0.021769 6.73581 8.90902 14.23477 0.004990 0.068428 0.003989 14.79531 0.64198 14.23477 0.004990 -0.068428 0.003989 12.22247 3.37460 4.72011 -0.021825 0.002728 0.000390 4.16297 6.17640 4.72011 -0.021825 -0.002728 0.000390 12.25299 1.42878 12.54563 0.008969 -0.001700 0.003741 4.19349 8.12222 12.54563 0.008969 0.001700 0.003741 4.17045 6.54173 12.66422 0.014207 -0.010728 0.010707 12.22995 3.00927 12.66422 0.014207 0.010728 0.010707 4.14452 7.72518 4.46729 0.018164 -0.033796 -0.011236 12.20402 1.82582 4.46729 0.018164 0.033796 -0.011236 6.37716 5.24193 14.01301 -0.008860 0.008514 -0.005485 14.43666 4.30907 14.01301 -0.008860 -0.008514 -0.005485 7.15303 8.93840 3.11293 0.004349 -0.026501 0.021596 15.21253 0.61260 3.11293 0.004349 0.026501 0.021596 6.76542 4.38990 12.75275 0.004908 0.007918 0.002471 14.82492 5.16110 12.75275 0.004908 -0.007918 0.002471 6.84923 0.42753 4.23589 -0.026320 0.020936 0.027613 14.90873 9.12347 4.23589 -0.026320 -0.020936 0.027613 5.52262 6.50909 9.85947 -0.008198 -0.004140 -0.014323 13.58212 3.04191 9.85947 -0.008198 0.004140 -0.014323 5.48052 7.90766 7.35105 0.002579 0.008575 -0.020654 13.54002 1.64334 7.35105 0.002579 -0.008575 -0.020654 6.91830 5.74314 9.80110 0.003163 0.003572 0.004915 14.97780 3.80786 9.80110 0.003163 -0.003572 0.004915 6.91596 8.62790 7.39070 -0.020925 0.005707 -0.008729 14.97546 0.92310 7.39070 -0.020925 -0.005707 -0.008729 9.37374 6.20440 12.12866 0.024533 -0.025828 0.015108 1.31424 3.34660 12.12866 0.024533 0.025828 0.015108 9.32703 8.26162 5.21132 -0.041092 -0.042015 0.033074 1.26753 1.28938 5.21132 -0.041092 0.042015 0.033074 9.34283 6.69172 5.54156 -0.006320 -0.000208 0.017309 1.28333 2.85928 5.54156 -0.006320 0.000208 0.017309 9.44436 7.76962 11.88826 -0.016795 -0.007874 0.011472 1.38486 1.78138 11.88826 -0.016795 0.007874 0.011472 7.23578 5.16604 6.81546 -0.022474 0.020828 0.022431 15.29528 4.38496 6.81546 -0.022474 -0.020828 0.022431 7.22668 9.12167 10.44272 -0.011358 -0.009717 -0.007999 15.28618 0.42933 10.44272 -0.011358 0.009717 -0.007999 6.80118 4.49231 5.45323 -0.007523 -0.032654 -0.015378 14.86068 5.05869 5.45323 -0.007523 0.032654 -0.015378 6.66520 0.38522 11.66623 0.002980 -0.000628 -0.015213 14.72470 9.16578 11.66623 0.002980 0.000628 -0.015213 ----------------------------------------------------------------------------------- total drift: -0.097008 0.000000 0.061272 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5974220514 eV energy without entropy= -647.5974220514 energy(sigma->0) = -647.59742205 d Force = 0.3885605E-02[ 0.221E-02, 0.556E-02] d Energy = 0.4225879E-02-0.340E-03 d Force =-0.1321779E+02[-0.132E+02,-0.132E+02] d Ewald =-0.1321779E+02 0.258E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004226 1 .order -0.003886 -0.005564 -0.002207 (g-gl).g = 0.190E-01 g.g = 0.175E-01 gl.gl = 0.178E-01 g(Force) = 0.175E-01 g(Stress)= 0.000E+00 ortho = 0.187E-02 gamma = 1.06334 trial = 0.28596 opt step = 0.47393 (harmonic = 0.47393) maximal distance =0.00943682 next E = -647.597807 (d E = -0.00461) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1236753E-02 (-0.9214912E-01) number of electron 479.9999973 magnetization augmentation part 17.5301447 magnetization free energy = -0.640167909803E+03 energy without entropy= -0.640167909803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1938560E-02 (-0.2136143E-02) number of electron 479.9999973 magnetization augmentation part 17.5302098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8919 0.8919 free energy = -0.640169848363E+03 energy without entropy= -0.640169848363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6674472E-04 (-0.2582223E-04) number of electron 479.9999973 magnetization augmentation part 17.5302098 magnetization free energy = -0.640169781618E+03 energy without entropy= -0.640169781618E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1435 2 -40.1435 3 -39.4115 4 -39.4115 5 -38.6783 6 -38.6783 7 -42.4515 8 -42.4515 9 -43.3775 10 -43.3775 11 -42.2879 12 -42.2879 13 -97.3769 14 -97.3769 15 -97.6371 16 -97.6371 17 -96.1374 18 -96.1374 19 -97.6368 20 -97.6368 21 -96.2940 22 -96.2940 23 -97.4650 24 -97.4650 25 -96.3890 26 -96.3890 27 -97.3831 28 -97.3831 29 -97.5145 30 -97.5145 31 -78.7145 32 -78.7145 33 -78.8859 34 -78.8859 35 -78.7769 36 -78.7769 37 -78.3542 38 -78.3542 39 -79.4809 40 -79.4809 41 -78.0036 42 -78.0036 43 -80.2415 44 -80.2415 45 -79.2353 46 -79.2353 47 -79.4496 48 -79.4496 49 -78.2021 50 -78.2021 51 -79.8791 52 -79.8791 53 -78.5580 54 -78.5580 55 -79.1640 56 -79.1640 57 -78.6064 58 -78.6064 59 -79.4567 60 -79.4567 61 -78.1547 62 -78.1547 63 -79.1919 64 -79.1919 65 -78.2874 66 -78.2874 67 -42.2186 68 -42.2186 69 -42.1495 70 -42.1495 71 -42.3309 72 -42.3309 73 -42.3844 74 -42.3844 75 -42.3628 76 -42.3628 77 -41.3899 78 -41.3899 79 -42.2278 80 -42.2278 81 -42.0346 82 -42.0346 83 -41.1359 84 -41.1359 85 -42.9166 86 -42.9166 87 -41.2642 88 -41.2642 89 -43.2001 90 -43.2001 91 -42.9277 92 -42.9277 93 -43.7826 94 -43.7826 95 -44.0982 96 -44.0982 97 -43.1016 98 -43.1016 99 -42.9008 100 -42.9008 101 -41.5599 102 -41.5599 103 -41.4457 104 -41.4457 105 -42.7797 106 -42.7797 107 -42.6318 108 -42.6318 109 -43.8787 110 -43.8787 111 -41.6030 112 -41.6030 113 -43.0035 114 -43.0035 115 -42.2177 116 -42.2177 117 -42.3798 118 -42.3798 119 -42.1171 120 -42.1171 121 -42.3689 122 -42.3689 123 -41.4436 124 -41.4436 125 -42.8083 126 -42.8083 127 -43.0083 128 -43.0083 129 -41.4761 130 -41.4761 131 -42.4578 132 -42.4578 133 -41.9422 134 -41.9422 135 -42.7031 136 -42.7031 137 -41.5659 138 -41.5659 E-fermi : -3.5109 XC(G=0): -3.6782 alpha+bet : -2.6498 Fermi energy: -3.5109243484 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8673 2.00000 2 -32.8673 2.00000 3 -32.1269 2.00000 4 -32.1269 2.00000 5 -31.3946 2.00000 6 -31.3946 2.00000 7 -24.9201 2.00000 8 -24.9200 2.00000 9 -24.5051 2.00000 10 -24.5050 2.00000 11 -24.1661 2.00000 12 -24.1653 2.00000 13 -24.0440 2.00000 14 -24.0434 2.00000 15 -24.0239 2.00000 16 -24.0217 2.00000 17 -23.9277 2.00000 18 -23.9277 2.00000 19 -23.7687 2.00000 20 -23.7681 2.00000 21 -23.6717 2.00000 22 -23.6716 2.00000 23 -23.5263 2.00000 24 -23.5251 2.00000 25 -23.4354 2.00000 26 -23.4336 2.00000 27 -23.2948 2.00000 28 -23.2943 2.00000 29 -23.2617 2.00000 30 -23.2609 2.00000 31 -23.1577 2.00000 32 -23.1577 2.00000 33 -22.9458 2.00000 34 -22.9449 2.00000 35 -22.9017 2.00000 36 -22.9009 2.00000 37 -22.7332 2.00000 38 -22.7311 2.00000 39 -22.6841 2.00000 40 -22.6825 2.00000 41 -22.5287 2.00000 42 -22.5284 2.00000 43 -17.3112 2.00000 44 -17.3095 2.00000 45 -17.2412 2.00000 46 -17.2283 2.00000 47 -17.1476 2.00000 48 -17.1455 2.00000 49 -17.0721 2.00000 50 -17.0571 2.00000 51 -17.0126 2.00000 52 -16.9907 2.00000 53 -16.9694 2.00000 54 -16.9452 2.00000 55 -16.3916 2.00000 56 -16.3909 2.00000 57 -16.2593 2.00000 58 -16.2590 2.00000 59 -16.2308 2.00000 60 -16.2262 2.00000 61 -15.9969 2.00000 62 -15.9967 2.00000 63 -15.8783 2.00000 64 -15.8771 2.00000 65 -15.7405 2.00000 66 -15.7396 2.00000 67 -15.6131 2.00000 68 -15.6108 2.00000 69 -15.5814 2.00000 70 -15.5814 2.00000 71 -15.5681 2.00000 72 -15.5661 2.00000 73 -14.8727 2.00000 74 -14.8720 2.00000 75 -14.8458 2.00000 76 -14.8451 2.00000 77 -14.8089 2.00000 78 -14.8089 2.00000 79 -12.6567 2.00000 80 -12.6518 2.00000 81 -12.2753 2.00000 82 -12.2751 2.00000 83 -12.0807 2.00000 84 -12.0789 2.00000 85 -12.0584 2.00000 86 -12.0525 2.00000 87 -11.8266 2.00000 88 -11.7972 2.00000 89 -11.7395 2.00000 90 -11.7369 2.00000 91 -11.6247 2.00000 92 -11.6075 2.00000 93 -11.5876 2.00000 94 -11.5859 2.00000 95 -11.4574 2.00000 96 -11.4546 2.00000 97 -11.2866 2.00000 98 -11.2578 2.00000 99 -11.2400 2.00000 100 -11.2315 2.00000 101 -11.1755 2.00000 102 -11.1586 2.00000 103 -11.0246 2.00000 104 -11.0229 2.00000 105 -10.8168 2.00000 106 -10.7861 2.00000 107 -10.7760 2.00000 108 -10.7677 2.00000 109 -10.6853 2.00000 110 -10.5797 2.00000 111 -10.4609 2.00000 112 -10.3940 2.00000 113 -10.3482 2.00000 114 -10.3465 2.00000 115 -10.2534 2.00000 116 -10.2146 2.00000 117 -9.5173 2.00000 118 -9.4606 2.00000 119 -9.2772 2.00000 120 -9.2698 2.00000 121 -9.2397 2.00000 122 -9.2132 2.00000 123 -9.2099 2.00000 124 -9.2067 2.00000 125 -9.1910 2.00000 126 -9.0476 2.00000 127 -8.7454 2.00000 128 -8.6722 2.00000 129 -8.6569 2.00000 130 -8.6302 2.00000 131 -8.6070 2.00000 132 -8.5041 2.00000 133 -8.4321 2.00000 134 -8.4020 2.00000 135 -8.3639 2.00000 136 -8.3636 2.00000 137 -8.3476 2.00000 138 -8.2801 2.00000 139 -8.1580 2.00000 140 -8.1570 2.00000 141 -8.0575 2.00000 142 -7.9649 2.00000 143 -7.9109 2.00000 144 -7.8310 2.00000 145 -7.8162 2.00000 146 -7.7883 2.00000 147 -7.7496 2.00000 148 -7.7485 2.00000 149 -7.6103 2.00000 150 -7.4693 2.00000 151 -7.2185 2.00000 152 -7.2019 2.00000 153 -6.8042 2.00000 154 -6.7874 2.00000 155 -6.6124 2.00000 156 -6.5994 2.00000 157 -6.4829 2.00000 158 -6.4731 2.00000 159 -6.4394 2.00000 160 -6.4206 2.00000 161 -6.2427 2.00000 162 -6.2048 2.00000 163 -6.1985 2.00000 164 -6.1911 2.00000 165 -6.1563 2.00000 166 -6.1114 2.00000 167 -6.0260 2.00000 168 -6.0178 2.00000 169 -5.8449 2.00000 170 -5.8264 2.00000 171 -5.7492 2.00000 172 -5.7316 2.00000 173 -5.6976 2.00000 174 -5.6519 2.00000 175 -5.6141 2.00000 176 -5.5636 2.00000 177 -5.5354 2.00000 178 -5.5288 2.00000 179 -5.4881 2.00000 180 -5.4848 2.00000 181 -5.4443 2.00000 182 -5.4320 2.00000 183 -5.4320 2.00000 184 -5.4277 2.00000 185 -5.4027 2.00000 186 -5.3942 2.00000 187 -5.3774 2.00000 188 -5.3594 2.00000 189 -5.3504 2.00000 190 -5.3219 2.00000 191 -5.3159 2.00000 192 -5.3146 2.00000 193 -5.2952 2.00000 194 -5.2676 2.00000 195 -5.2560 2.00000 196 -5.2514 2.00000 197 -5.2415 2.00000 198 -5.2376 2.00000 199 -5.2250 2.00000 200 -5.2068 2.00000 201 -5.2031 2.00000 202 -5.1882 2.00000 203 -5.1481 2.00000 204 -5.1373 2.00000 205 -5.1095 2.00000 206 -5.0998 2.00000 207 -5.0924 2.00000 208 -5.0705 2.00000 209 -5.0509 2.00000 210 -5.0290 2.00000 211 -5.0226 2.00000 212 -5.0114 2.00000 213 -5.0057 2.00000 214 -5.0023 2.00000 215 -4.9858 2.00000 216 -4.9813 2.00000 217 -4.9660 2.00000 218 -4.9566 2.00000 219 -4.9179 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----------------------------------------------------------------------------------------------- -.354E+02 -.841E-10 -.715E+02 0.428E-12 -.568E-13 0.233E-11 0.353E+02 0.000E+00 0.712E+02 -.773E-02 0.235E-10 0.432E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.98084 2.31347 3.91347 0.028039 0.009622 -0.034547 12.04034 7.23753 3.91347 0.028039 -0.009622 -0.034547 1.22986 7.17834 6.53676 -0.003600 0.001587 0.009984 9.28936 2.37266 6.53676 -0.003600 -0.001587 0.009984 1.42501 7.17490 10.75043 0.008143 0.004450 0.016865 9.48451 2.37610 10.75043 0.008143 -0.004450 0.016865 4.08506 2.45012 8.60143 -0.011196 -0.020410 0.009358 12.14456 7.10088 8.60143 -0.011196 0.020410 0.009358 6.72024 7.23161 5.09913 -0.005518 -0.006856 -0.007878 14.77974 2.31939 5.09913 -0.005518 0.006856 -0.007878 6.77288 7.15396 12.18175 0.012056 -0.002429 -0.013784 14.83238 2.39704 12.18175 0.012056 0.002429 -0.013784 11.90354 2.34665 8.44167 -0.007329 0.002310 0.009487 3.84404 7.20435 8.44167 -0.007329 -0.002310 0.009487 2.60212 9.26682 4.65594 0.021781 -0.030866 0.000617 10.66162 0.28418 4.65594 0.021781 0.030866 0.000617 2.75772 4.96053 12.39303 -0.015895 -0.009507 -0.044877 10.81722 4.59047 12.39303 -0.015895 0.009507 -0.044877 2.44826 4.72232 4.86664 0.001682 -0.003478 -0.024399 10.50776 4.82868 4.86664 0.001682 0.003478 -0.024399 2.68120 0.10367 12.16515 0.000619 -0.015985 0.009342 10.74070 9.44733 12.16515 0.000619 0.015985 0.009342 6.93098 2.58501 4.36228 0.000967 0.006781 0.010043 14.99048 6.96599 4.36228 0.000967 -0.006781 0.010043 6.70370 2.40939 12.13595 -0.010944 0.022858 -0.021855 14.76320 7.14161 12.13595 -0.010944 -0.022858 -0.021855 0.24683 9.43538 8.57836 -0.018744 0.007370 0.016487 8.30633 0.11562 8.57836 -0.018744 -0.007370 0.016487 0.18650 4.97167 8.55252 0.016375 0.002153 0.015590 8.24600 4.57933 8.55252 0.016375 -0.002153 0.015590 2.04376 2.43793 8.41569 0.035769 0.030265 -0.000027 10.10326 7.11307 8.41569 0.035769 -0.030265 -0.000027 6.16433 2.31981 8.32044 0.019715 0.029601 -0.026730 14.22383 7.23119 8.32044 0.019715 -0.029601 -0.026730 4.09268 4.23462 7.55172 -0.003912 -0.012350 -0.049759 12.15218 5.31638 7.55172 -0.003912 0.012350 -0.049759 4.07263 0.61873 9.49823 0.016677 0.027000 0.026445 12.13213 8.93227 9.49823 0.016677 -0.027000 0.026445 4.24450 1.52702 6.61116 -0.011689 -0.000092 0.030007 12.30400 8.02398 6.61116 -0.011689 0.000092 0.030007 4.38518 3.40348 10.34596 0.037269 -0.004594 0.045327 12.44468 6.14752 10.34596 0.037269 0.004594 0.045327 7.32901 6.22345 3.26040 0.138936 -0.069019 -0.006240 15.38851 3.32755 3.26040 0.138936 0.069019 -0.006240 7.27596 8.12751 14.03188 -0.031880 -0.043012 0.040177 15.33546 1.42349 14.03188 -0.031880 0.043012 0.040177 4.74926 6.94005 4.50714 0.018303 0.041083 -0.001963 12.80876 2.61095 4.50714 0.018303 -0.041083 -0.001963 4.77468 7.33306 12.69100 -0.005974 0.024365 -0.022115 12.83418 2.21794 12.69100 -0.005974 -0.024365 -0.022115 6.70365 9.02947 3.96865 0.021934 0.009437 -0.029838 14.76315 0.52153 3.96865 0.021934 -0.009437 -0.029838 6.78398 5.31242 13.13565 0.005587 -0.009853 -0.010121 14.84348 4.23858 13.13565 0.005587 0.009853 -0.010121 6.22117 8.25293 6.77986 0.044496 0.054728 0.051865 14.28067 1.29807 6.77986 0.044496 -0.054728 0.051865 6.36577 6.35793 10.33568 -0.031594 0.003547 0.009626 14.42527 3.19307 10.33568 -0.031594 -0.003547 0.009626 8.76055 7.45602 5.33155 0.014512 0.056931 0.003158 0.70105 2.09498 5.33155 0.014512 -0.056931 0.003158 8.82128 6.99642 11.90408 0.000098 -0.002602 -0.020839 0.76178 2.55458 11.90408 0.000098 0.002602 -0.020839 6.83340 5.35904 5.92778 0.000657 0.019778 0.022159 14.89290 4.19196 5.92778 0.000657 -0.019778 0.022159 6.77119 9.01578 11.30624 0.023266 -0.006333 -0.018668 14.83069 0.53522 11.30624 0.023266 0.006333 -0.018668 9.53994 6.31528 8.54618 -0.012199 0.012257 -0.004777 1.48044 3.23572 8.54618 -0.012199 -0.012257 -0.004777 9.55443 7.90347 8.63126 -0.009651 0.002255 -0.006442 1.49493 1.64753 8.63126 -0.009651 -0.002255 -0.006442 6.71466 3.12981 8.46529 -0.013865 -0.036731 0.002470 14.77416 6.42119 8.46529 -0.013865 0.036731 0.002470 6.70729 1.56417 8.64956 -0.001797 0.001610 -0.000886 14.76679 7.98683 8.64956 -0.001797 -0.001610 -0.000886 11.63633 5.22184 6.71681 0.011058 0.025857 0.030767 3.57683 4.32916 6.71681 0.011058 -0.025857 0.030767 11.75699 9.01718 10.42394 -0.014744 -0.011316 -0.022439 3.69749 0.53382 10.42394 -0.014744 0.011316 -0.022439 4.06323 5.12511 7.97545 0.015342 0.041114 0.032413 12.12273 4.42589 7.97545 0.015342 -0.041114 0.032413 4.01933 9.26540 9.11770 -0.006588 -0.024482 -0.032657 12.07883 0.28560 9.11770 -0.006588 0.024482 -0.032657 11.84325 5.63756 10.96055 0.000180 0.000700 0.002595 3.78375 3.91344 10.96055 0.000180 -0.000700 0.002595 11.82212 8.82125 6.28335 -0.003047 0.024749 0.005178 3.76262 0.72975 6.28335 -0.003047 -0.024749 0.005178 5.12429 3.06692 10.92382 -0.025525 0.007212 -0.010742 13.18379 6.48408 10.92382 -0.025525 -0.007212 -0.010742 5.20234 1.33877 6.55346 -0.011767 -0.021644 0.006477 13.26184 8.21223 6.55346 -0.011767 0.021644 0.006477 0.14197 1.11810 13.96943 -0.017704 -0.030586 -0.035629 8.20147 8.43290 13.96943 -0.017704 0.030586 -0.035629 0.08539 3.83337 3.47271 -0.108362 -0.072320 0.026882 8.14489 5.71763 3.47271 -0.108362 0.072320 0.026882 6.69163 5.55816 2.94562 0.007465 -0.015595 0.011208 14.75113 3.99284 2.94562 0.007465 0.015595 0.011208 6.73618 8.91104 14.23380 0.019898 0.057470 0.000980 14.79568 0.63996 14.23380 0.019898 -0.057470 0.000980 12.22285 3.37601 4.71986 -0.020544 -0.003218 -0.000331 4.16335 6.17499 4.71986 -0.020544 0.003218 -0.000331 12.25339 1.42756 12.54714 0.012686 0.007491 0.002863 4.19389 8.12344 12.54714 0.012686 -0.007491 0.002863 4.17107 6.54268 12.66551 0.009245 -0.015864 0.007902 12.23057 3.00832 12.66551 0.009245 0.015864 0.007902 4.14433 7.72413 4.46662 0.021825 -0.041219 -0.009642 12.20383 1.82687 4.46662 0.021825 0.041219 -0.009642 6.37631 5.24269 14.01257 -0.014121 0.007909 0.007364 14.43581 4.30831 14.01257 -0.014121 -0.007909 0.007364 7.15616 8.93772 3.11411 0.026329 -0.031827 -0.022588 15.21566 0.61328 3.11411 0.026329 0.031827 -0.022588 6.76601 4.39074 12.75307 0.005354 0.013016 0.002934 14.82551 5.16026 12.75307 0.005354 -0.013016 0.002934 6.85024 0.42664 4.23595 -0.028240 0.010634 0.024810 14.90974 9.12436 4.23595 -0.028240 -0.010634 0.024810 5.52134 6.50860 9.85949 0.006364 -0.009110 -0.010721 13.58084 3.04240 9.85949 0.006364 0.009110 -0.010721 5.47892 7.90993 7.34962 -0.011491 0.000731 -0.011857 13.53842 1.64107 7.34962 -0.011491 -0.000731 -0.011857 6.91797 5.74266 9.80163 0.001996 0.001271 -0.000588 14.97747 3.80834 9.80163 0.001996 -0.001271 -0.000588 6.91417 8.63066 7.38999 -0.047943 -0.011239 -0.036206 14.97367 0.92034 7.38999 -0.047943 0.011239 -0.036206 9.37362 6.20451 12.12752 0.022588 -0.027621 0.015066 1.31412 3.34649 12.12752 0.022588 0.027621 0.015066 9.32632 8.26207 5.21231 -0.047052 -0.048929 0.034165 1.26682 1.28893 5.21231 -0.047052 0.048929 0.034165 9.34309 6.69250 5.54393 -0.013449 0.006168 0.014074 1.28359 2.85850 5.54393 -0.013449 -0.006168 0.014074 9.44430 7.76940 11.88744 -0.018331 -0.006890 0.010808 1.38480 1.78160 11.88744 -0.018331 0.006890 0.010808 7.23574 5.16572 6.81642 -0.024497 0.029016 0.021047 15.29524 4.38528 6.81642 -0.024497 -0.029016 0.021047 7.22628 9.12218 10.44152 -0.011554 -0.009132 -0.006588 15.28578 0.42882 10.44152 -0.011554 0.009132 -0.006588 6.80019 4.49269 5.45545 -0.010054 -0.036814 -0.026220 14.85969 5.05831 5.45545 -0.010054 0.036814 -0.026220 6.66484 0.38561 11.66531 0.003588 0.005285 -0.014588 14.72434 9.16539 11.66531 0.003588 -0.005285 -0.014588 ----------------------------------------------------------------------------------- total drift: -0.093052 -0.000000 0.041103 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5989556450 eV energy without entropy= -647.5989556450 energy(sigma->0) = -647.59895564 d Force = 0.1202859E-02[ 0.955E-03, 0.145E-02] d Energy = 0.1533594E-02-0.331E-03 d Force =-0.8670680E+01[-0.866E+01,-0.868E+01] d Ewald =-0.8670682E+01 0.181E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.8470142E-02 (-0.3621531E+00) number of electron 479.9999962 magnetization augmentation part 17.5283134 magnetization free energy = -0.640161378221E+03 energy without entropy= -0.640161378221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.7436157E-02 (-0.8103015E-02) number of electron 479.9999962 magnetization augmentation part 17.5286529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8764 0.8764 free energy = -0.640168814378E+03 energy without entropy= -0.640168814378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2899902E-03 (-0.9688917E-04) number of electron 479.9999962 magnetization augmentation part 17.5289286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5821 1.0200 2.1441 free energy = -0.640168524388E+03 energy without entropy= -0.640168524388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3385017E-04 (-0.1174090E-03) number of electron 479.9999962 magnetization augmentation part 17.5288835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 2.2693 0.9790 0.7958 free energy = -0.640168490538E+03 energy without entropy= -0.640168490538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1364869E-04 (-0.2194990E-04) number of electron 479.9999962 magnetization augmentation part 17.5288835 magnetization free energy = -0.640168504186E+03 energy without entropy= -0.640168504186E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1455 2 -40.1455 3 -39.4077 4 -39.4077 5 -38.6756 6 -38.6756 7 -42.4540 8 -42.4540 9 -43.3731 10 -43.3731 11 -42.2907 12 -42.2907 13 -97.3732 14 -97.3732 15 -97.6367 16 -97.6367 17 -96.1383 18 -96.1383 19 -97.6388 20 -97.6388 21 -96.2956 22 -96.2956 23 -97.4645 24 -97.4645 25 -96.3890 26 -96.3890 27 -97.3868 28 -97.3868 29 -97.5096 30 -97.5096 31 -78.7129 32 -78.7129 33 -78.8853 34 -78.8853 35 -78.7848 36 -78.7848 37 -78.3538 38 -78.3538 39 -79.4793 40 -79.4793 41 -78.0044 42 -78.0044 43 -80.2326 44 -80.2326 45 -79.2441 46 -79.2441 47 -79.4466 48 -79.4466 49 -78.2104 50 -78.2104 51 -79.8841 52 -79.8841 53 -78.5573 54 -78.5573 55 -79.1610 56 -79.1610 57 -78.5995 58 -78.5995 59 -79.4540 60 -79.4540 61 -78.1532 62 -78.1532 63 -79.1951 64 -79.1951 65 -78.2917 66 -78.2917 67 -42.2268 68 -42.2268 69 -42.1483 70 -42.1483 71 -42.3273 72 -42.3273 73 -42.3861 74 -42.3861 75 -42.3750 76 -42.3750 77 -41.3920 78 -41.3920 79 -42.2352 80 -42.2352 81 -42.0372 82 -42.0372 83 -41.1333 84 -41.1333 85 -42.8971 86 -42.8971 87 -41.2640 88 -41.2640 89 -43.1941 90 -43.1941 91 -42.9392 92 -42.9392 93 -43.7323 94 -43.7323 95 -44.1027 96 -44.1027 97 -43.0990 98 -43.0990 99 -42.8970 100 -42.8970 101 -41.5630 102 -41.5630 103 -41.4616 104 -41.4616 105 -42.7743 106 -42.7743 107 -42.6391 108 -42.6391 109 -43.9018 110 -43.9018 111 -41.6033 112 -41.6033 113 -43.0067 114 -43.0067 115 -42.2021 116 -42.2021 117 -42.3914 118 -42.3914 119 -42.1128 120 -42.1128 121 -42.3480 122 -42.3480 123 -41.4449 124 -41.4449 125 -42.8052 126 -42.8052 127 -43.0028 128 -43.0028 129 -41.4758 130 -41.4758 131 -42.4570 132 -42.4570 133 -41.9442 134 -41.9442 135 -42.7123 136 -42.7123 137 -41.5714 138 -41.5714 E-fermi : -3.5128 XC(G=0): -3.6762 alpha+bet : -2.6498 Fermi energy: -3.5128263765 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8691 2.00000 2 -32.8691 2.00000 3 -32.1233 2.00000 4 -32.1233 2.00000 5 -31.3920 2.00000 6 -31.3920 2.00000 7 -24.9036 2.00000 8 -24.9035 2.00000 9 -24.5157 2.00000 10 -24.5156 2.00000 11 -24.1562 2.00000 12 -24.1552 2.00000 13 -24.0396 2.00000 14 -24.0393 2.00000 15 -24.0184 2.00000 16 -24.0162 2.00000 17 -23.9326 2.00000 18 -23.9326 2.00000 19 -23.7733 2.00000 20 -23.7726 2.00000 21 -23.6681 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----------------------------------------------------------------------------------------------- -.347E+02 0.610E-11 -.715E+02 -.320E-12 -.114E-12 -.171E-12 0.346E+02 0.000E+00 0.715E+02 0.518E-04 0.121E-11 0.293E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.98360 2.31313 3.91249 0.025572 0.006274 -0.034183 12.04310 7.23787 3.91249 0.025572 -0.006274 -0.034183 1.23033 7.17776 6.53411 -0.002113 -0.002818 0.010374 9.28983 2.37324 6.53411 -0.002113 0.002818 0.010374 1.42604 7.17526 10.75014 0.004882 0.005058 0.016098 9.48554 2.37574 10.75014 0.004882 -0.005058 0.016098 4.08584 2.45230 8.60077 -0.019477 -0.053799 0.011177 12.14534 7.09870 8.60077 -0.019477 0.053799 0.011177 6.72017 7.23140 5.10076 -0.007822 -0.007681 -0.015217 14.77967 2.31960 5.10076 -0.007822 0.007681 -0.015217 6.77268 7.15692 12.18250 0.021145 -0.021885 -0.034474 14.83218 2.39408 12.18250 0.021145 0.021885 -0.034474 11.90193 2.34675 8.44072 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9.02689 3.96815 -0.022902 0.051842 0.069528 14.76826 0.52411 3.96815 -0.022902 -0.051842 0.069528 6.78457 5.31428 13.13651 0.017591 -0.022349 -0.050681 14.84407 4.23672 13.13651 0.017591 0.022349 -0.050681 6.21607 8.25786 6.77664 0.131147 0.115623 0.084706 14.27557 1.29314 6.77664 0.131147 -0.115623 0.084706 6.36387 6.35643 10.33569 -0.065350 0.020985 0.014188 14.42337 3.19457 10.33569 -0.065350 -0.020985 0.014188 8.75906 7.45723 5.33872 0.037588 0.063723 0.012524 0.69956 2.09377 5.33872 0.037588 -0.063723 0.012524 8.82094 6.99611 11.90022 0.011930 -0.014024 -0.013589 0.76144 2.55489 11.90022 0.011930 0.014024 -0.013589 6.83205 5.36036 5.93041 0.014411 0.010644 0.051069 14.89155 4.19064 5.93041 0.014411 -0.010644 0.051069 6.77082 9.01700 11.30409 0.024854 -0.021366 -0.021223 14.83032 0.53400 11.30409 0.024854 0.021366 -0.021223 9.54049 6.31545 8.54518 -0.036884 -0.015649 0.002452 1.48099 3.23555 8.54518 -0.036884 0.015649 0.002452 9.55363 7.90363 8.62784 -0.009219 -0.001420 -0.005056 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14.01169 -0.027773 0.006062 0.037554 14.43411 4.30679 14.01169 -0.027773 -0.006062 0.037554 7.16242 8.93635 3.11647 0.077277 -0.044123 -0.114395 15.22192 0.61465 3.11647 0.077277 0.044123 -0.114395 6.76720 4.39242 12.75371 0.006326 0.023580 0.004384 14.82670 5.15858 12.75371 0.006326 -0.023580 0.004384 6.85226 0.42487 4.23607 -0.030850 -0.015897 0.018312 14.91176 9.12613 4.23607 -0.030850 0.015897 0.018312 5.51876 6.50761 9.85953 0.037818 -0.019408 -0.000413 13.57826 3.04339 9.85953 0.037818 0.019408 -0.000413 5.47571 7.91447 7.34677 -0.046490 -0.015624 0.010565 13.53521 1.63653 7.34677 -0.046490 0.015624 0.010565 6.91732 5.74170 9.80270 -0.002285 -0.001321 -0.008143 14.97682 3.80930 9.80270 -0.002285 0.001321 -0.008143 6.91058 8.63619 7.38858 -0.102225 -0.043331 -0.089622 14.97008 0.91481 7.38858 -0.102225 0.043331 -0.089622 9.37338 6.20474 12.12524 0.018940 -0.031420 0.013559 1.31388 3.34626 12.12524 0.018940 0.031420 0.013559 9.32490 8.26297 5.21428 -0.060707 -0.063223 0.039546 1.26540 1.28803 5.21428 -0.060707 0.063223 0.039546 9.34362 6.69405 5.54867 -0.027458 0.019179 0.011664 1.28412 2.85695 5.54867 -0.027458 -0.019179 0.011664 9.44419 7.76898 11.88579 -0.020230 -0.004236 0.008620 1.38469 1.78202 11.88579 -0.020230 0.004236 0.008620 7.23565 5.16508 6.81834 -0.027678 0.044405 0.021554 15.29515 4.38592 6.81834 -0.027678 -0.044405 0.021554 7.22547 9.12321 10.43910 -0.012575 -0.008827 -0.003081 15.28497 0.42779 10.43910 -0.012575 0.008827 -0.003081 6.79820 4.49344 5.45989 -0.016293 -0.044671 -0.046759 14.85770 5.05756 5.45989 -0.016293 0.044671 -0.046759 6.66413 0.38638 11.66346 0.004633 0.016245 -0.013786 14.72363 9.16462 11.66346 0.004633 -0.016245 -0.013786 ----------------------------------------------------------------------------------- total drift: -0.093484 0.000000 0.000833 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5993765355 eV energy without entropy= -647.5993765355 energy(sigma->0) = -647.59937654 d Force = 0.2590502E-03[-0.139E-02, 0.191E-02] d Energy = 0.4208905E-03-0.162E-03 d Force =-0.1729945E+02[-0.173E+02,-0.173E+02] d Ewald =-0.1729945E+02-0.234E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2964949E-03 (-0.6485424E-01) number of electron 479.9999967 magnetization augmentation part 17.5299751 magnetization free energy = -0.640168194043E+03 energy without entropy= -0.640168194043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1342573E-02 (-0.1446975E-02) number of electron 479.9999967 magnetization augmentation part 17.5300997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8302 0.8302 free energy = -0.640169536616E+03 energy without entropy= -0.640169536616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.6326072E-04 (-0.1611074E-04) number of electron 479.9999967 magnetization augmentation part 17.5300997 magnetization free energy = -0.640169473355E+03 energy without entropy= -0.640169473355E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1453 2 -40.1453 3 -39.4080 4 -39.4080 5 -38.6759 6 -38.6759 7 -42.4539 8 -42.4539 9 -43.3740 10 -43.3740 11 -42.2907 12 -42.2907 13 -97.3743 14 -97.3743 15 -97.6370 16 -97.6370 17 -96.1390 18 -96.1390 19 -97.6376 20 -97.6376 21 -96.2958 22 -96.2958 23 -97.4649 24 -97.4649 25 -96.3900 26 -96.3900 27 -97.3852 28 -97.3852 29 -97.5107 30 -97.5107 31 -78.7135 32 -78.7135 33 -78.8860 34 -78.8860 35 -78.7821 36 -78.7821 37 -78.3547 38 -78.3547 39 -79.4803 40 -79.4803 41 -78.0042 42 -78.0042 43 -80.2346 44 -80.2346 45 -79.2422 46 -79.2422 47 -79.4474 48 -79.4474 49 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0.00000 vdW -9.43421 -8.35041 -8.06516 0.00000 0.00000 0.12060 ------------------------------------------------------------------------------------- Total -7.46258 -8.70195 -3.20744 0.00000 0.00000 -1.11423 in kB -2.98703 -3.48311 -1.28383 0.00000 0.00000 -0.44599 external pressure = -2.58 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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2.31327 3.91290 0.028500 0.006899 -0.034730 12.04193 7.23773 3.91290 0.028500 -0.006899 -0.034730 1.23013 7.17800 6.53523 -0.002726 -0.001330 0.008468 9.28963 2.37300 6.53523 -0.002726 0.001330 0.008468 1.42561 7.17511 10.75026 0.007550 0.004823 0.016583 9.48511 2.37589 10.75026 0.007550 -0.004823 0.016583 4.08551 2.45138 8.60105 -0.017775 -0.039798 0.010254 12.14501 7.09962 8.60105 -0.017775 0.039798 0.010254 6.72020 7.23149 5.10007 -0.006774 -0.007606 -0.014012 14.77970 2.31951 5.10007 -0.006774 0.007606 -0.014012 6.77277 7.15567 12.18219 0.018623 -0.016156 -0.026754 14.83227 2.39533 12.18219 0.018623 0.016156 -0.026754 11.90261 2.34671 8.44112 -0.007296 0.004786 0.009573 3.84311 7.20429 8.44112 -0.007296 -0.004786 0.009573 2.60158 9.26509 4.65477 0.022521 -0.023658 -0.000692 10.66108 0.28591 4.65477 0.022521 0.023658 -0.000692 2.75793 4.96071 12.39236 -0.013619 -0.009046 -0.042272 10.81743 4.59029 12.39236 -0.013619 0.009046 -0.042272 2.44740 4.72169 4.86578 0.001089 -0.008246 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10.33568 -0.050745 0.013559 0.014711 14.42417 3.19394 10.33568 -0.050745 -0.013559 0.014711 8.75968 7.45672 5.33570 0.028658 0.058439 0.005910 0.70018 2.09428 5.33570 0.028658 -0.058439 0.005910 8.82108 6.99624 11.90184 0.008159 -0.007140 -0.015103 0.76158 2.55476 11.90184 0.008159 0.007140 -0.015103 6.83262 5.35980 5.92930 0.011884 0.015340 0.037548 14.89212 4.19120 5.92930 0.011884 -0.015340 0.037548 6.77097 9.01649 11.30500 0.024240 -0.007941 -0.022619 14.83047 0.53451 11.30500 0.024240 0.007941 -0.022619 9.54026 6.31538 8.54560 -0.027062 -0.004482 -0.000520 1.48076 3.23562 8.54560 -0.027062 0.004482 -0.000520 9.55397 7.90356 8.62929 -0.009573 -0.000119 -0.006192 1.49447 1.64744 8.62929 -0.009573 0.000119 -0.006192 6.71464 3.12984 8.46597 -0.012745 -0.042786 0.003670 14.77414 6.42116 8.46597 -0.012745 0.042786 0.003670 6.70748 1.56370 8.64905 0.002035 0.000551 0.002063 14.76698 7.98730 8.64905 0.002035 -0.000551 0.002063 11.63619 5.22317 6.71623 0.005778 0.024540 0.022102 3.57669 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-0.028708 -0.005863 0.021246 14.91090 9.12538 4.23602 -0.028708 0.005863 0.021246 5.51985 6.50803 9.85951 0.024170 -0.015492 -0.004081 13.57935 3.04297 9.85951 0.024170 0.015492 -0.004081 5.47706 7.91256 7.34798 -0.033500 -0.007224 0.000516 13.53656 1.63844 7.34798 -0.033500 0.007224 0.000516 6.91759 5.74210 9.80225 -0.000693 -0.000581 -0.004343 14.97709 3.80890 9.80225 -0.000693 0.000581 -0.004343 6.91209 8.63386 7.38917 -0.081159 -0.028578 -0.068099 14.97159 0.91714 7.38917 -0.081159 0.028578 -0.068099 9.37348 6.20464 12.12620 0.020061 -0.029583 0.013086 1.31398 3.34636 12.12620 0.020061 0.029583 0.013086 9.32549 8.26259 5.21345 -0.055769 -0.057106 0.039258 1.26599 1.28841 5.21345 -0.055769 0.057106 0.039258 9.34340 6.69339 5.54667 -0.021789 0.014302 0.014914 1.28390 2.85761 5.54667 -0.021789 -0.014302 0.014914 9.44424 7.76916 11.88648 -0.019610 -0.005717 0.008735 1.38474 1.78184 11.88648 -0.019610 0.005717 0.008735 7.23568 5.16535 6.81753 -0.026574 0.037771 0.022452 15.29518 4.38565 6.81753 -0.026574 -0.037771 0.022452 7.22581 9.12277 10.44012 -0.012380 -0.008827 -0.005253 15.28531 0.42823 10.44012 -0.012380 0.008827 -0.005253 6.79904 4.49312 5.45802 -0.014119 -0.041351 -0.037292 14.85854 5.05788 5.45802 -0.014119 0.041351 -0.037292 6.66443 0.38606 11.66424 0.003925 0.011972 -0.014240 14.72393 9.16494 11.66424 0.003925 -0.011972 -0.014240 ----------------------------------------------------------------------------------- total drift: -0.082130 0.000000 -0.005972 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.5996294213 eV energy without entropy= -647.5996294213 energy(sigma->0) = -647.59962942 d Force = 0.2564730E-03[-0.739E-04, 0.587E-03] d Energy = 0.2528858E-03 0.359E-05 d Force = 0.7285829E+01[ 0.729E+01, 0.728E+01] d Ewald = 0.7285829E+01 0.352E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.8208093E-03 (-0.1516992E+00) number of electron 479.9999959 magnetization augmentation part 17.5294892 magnetization free energy = -0.640168715806E+03 energy without entropy= -0.640168715806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3365858E-02 (-0.3593546E-02) number of electron 479.9999959 magnetization augmentation part 17.5295860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8156 0.8156 free energy = -0.640172081664E+03 energy without entropy= -0.640172081664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1628219E-03 (-0.3812925E-04) number of electron 479.9999959 magnetization augmentation part 17.5298010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5742 1.0117 2.1366 free energy = -0.640171918842E+03 energy without entropy= -0.640171918842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.4443580E-04 (-0.6010226E-04) number of electron 479.9999959 magnetization augmentation part 17.5298010 magnetization free energy = -0.640171874406E+03 energy without entropy= -0.640171874406E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1461 2 -40.1461 3 -39.4068 4 -39.4068 5 -38.6745 6 -38.6745 7 -42.4546 8 -42.4546 9 -43.3754 10 -43.3754 11 -42.2914 12 -42.2914 13 -97.3750 14 -97.3750 15 -97.6341 16 -97.6341 17 -96.1392 18 -96.1392 19 -97.6379 20 -97.6379 21 -96.2952 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----------------------------------------------------------------------------------------------- -.345E+02 0.595E-10 -.716E+02 -.817E-13 0.000E+00 -.358E-11 0.344E+02 0.000E+00 0.717E+02 0.319E-01 -.196E-11 -.803E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.98434 2.31312 3.91204 0.026187 0.005078 -0.034531 12.04384 7.23788 3.91204 0.026187 -0.005078 -0.034531 1.23040 7.17763 6.53366 -0.002941 -0.003232 0.010204 9.28990 2.37337 6.53366 -0.002941 0.003232 0.010204 1.42630 7.17537 10.75020 0.004426 0.005798 0.015474 9.48580 2.37563 10.75020 0.004426 -0.005798 0.015474 4.08585 2.45243 8.60072 -0.017839 -0.053767 0.011837 12.14535 7.09857 8.60072 -0.017839 0.053767 0.011837 6.72011 7.23130 5.10098 -0.005510 -0.004685 -0.013771 14.77961 2.31970 5.10098 -0.005510 0.004685 -0.013771 6.77278 7.15738 12.18246 0.021227 -0.023586 -0.036651 14.83228 2.39362 12.18246 0.021227 0.023586 -0.036651 11.90156 2.34680 8.44060 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8.41443 0.047144 0.004866 -0.005647 6.16477 2.31969 8.32137 0.002106 0.020413 -0.033287 14.22427 7.23131 8.32137 0.002106 -0.020413 -0.033287 4.09294 4.23353 7.54952 0.006559 0.018816 0.000384 12.15244 5.31747 7.54952 0.006559 -0.018816 0.000384 4.07168 0.61890 9.49911 0.016837 0.021493 0.006797 12.13118 8.93210 9.49911 0.016837 -0.021493 0.006797 4.24438 1.52530 6.61006 -0.022613 -0.053681 0.014932 12.30388 8.02570 6.61006 -0.022613 0.053681 0.014932 4.38490 3.40350 10.34509 0.026026 0.012937 0.056798 12.44440 6.14750 10.34509 0.026026 -0.012937 0.056798 7.33332 6.22108 3.26478 0.164986 -0.081457 0.001051 15.39282 3.32992 3.26478 0.164986 0.081457 0.001051 7.27793 8.13217 14.02918 -0.055613 -0.032771 0.048122 15.33743 1.41883 14.02918 -0.055613 0.032771 0.048122 4.74966 6.93799 4.50719 0.013814 0.016276 0.005696 12.80916 2.61301 4.50719 0.013814 -0.016276 0.005696 4.77599 7.33511 12.68992 -0.002149 0.024377 -0.011560 12.83549 2.21589 12.68992 -0.002149 -0.024377 -0.011560 6.70972 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1.49390 1.64734 8.62713 -0.000259 0.010894 -0.008256 6.71453 3.12956 8.46673 -0.000991 -0.030564 0.006329 14.77403 6.42144 8.46673 -0.000991 0.030564 0.006329 6.70769 1.56320 8.64852 0.000920 0.006020 0.000910 14.76719 7.98780 8.64852 0.000920 -0.006020 0.000910 11.63608 5.22478 6.71577 -0.008541 0.019569 -0.000182 3.57658 4.32622 6.71577 -0.008541 -0.019569 -0.000182 11.75515 9.01700 10.42387 -0.017964 -0.019598 -0.006277 3.69565 0.53400 10.42387 -0.017964 0.019598 -0.006277 4.06276 5.12485 7.97287 0.015074 0.022253 0.020981 12.12226 4.42615 7.97287 0.015074 -0.022253 0.020981 4.01648 9.26510 9.11950 -0.002503 -0.015004 -0.037807 12.07598 0.28590 9.11950 -0.002503 0.015004 -0.037807 11.84399 5.63735 10.96088 -0.005857 -0.000863 -0.008196 3.78449 3.91365 10.96088 -0.005857 0.000863 -0.008196 11.81949 8.82356 6.28285 0.023339 -0.026817 0.025045 3.75999 0.72744 6.28285 0.023339 0.026817 0.025045 5.12378 3.06831 10.92337 -0.008353 -0.004268 -0.010081 13.18328 6.48269 10.92337 -0.008353 0.004268 -0.010081 5.20171 1.33228 6.55297 -0.030324 -0.016541 0.009600 13.26121 8.21872 6.55297 -0.030324 0.016541 0.009600 0.14427 1.11488 13.96782 -0.012051 -0.041036 -0.036237 8.20377 8.43612 13.96782 -0.012051 0.041036 -0.036237 0.08749 3.83858 3.48174 -0.122578 -0.090149 0.021395 8.14699 5.71242 3.48174 -0.122578 0.090149 0.021395 6.69598 5.55612 2.95042 -0.009167 -0.025662 0.003683 14.75548 3.99488 2.95042 -0.009167 0.025662 0.003683 6.73735 8.91617 14.23146 0.053846 0.023797 -0.009466 14.79685 0.63483 14.23146 0.053846 -0.023797 -0.009466 12.22363 3.37932 4.71924 -0.007456 -0.027665 -0.006095 4.16413 6.17168 4.71924 -0.007456 0.027665 -0.006095 12.25445 1.42475 12.55076 0.008840 0.013325 -0.002541 4.19495 8.12625 12.55076 0.008840 -0.013325 -0.002541 4.17255 6.54479 12.66860 0.002660 -0.018134 0.000170 12.23205 3.00621 12.66860 0.002660 0.018134 0.000170 4.14406 7.72125 4.46496 0.015044 -0.037645 -0.008048 12.20356 1.82975 4.46496 0.015044 0.037645 -0.008048 6.37411 5.24456 14.01171 -0.019561 0.007120 0.019126 14.43361 4.30644 14.01171 -0.019561 -0.007120 0.019126 7.16407 8.93579 3.11637 0.063959 -0.038331 -0.088066 15.22357 0.61521 3.11637 0.063959 0.038331 -0.088066 6.76747 4.39290 12.75387 0.005752 0.012516 -0.001038 14.82697 5.15810 12.75387 0.005752 -0.012516 -0.001038 6.85244 0.42448 4.23625 -0.028051 -0.007399 0.017997 14.91194 9.12652 4.23625 -0.028051 0.007399 0.017997 5.51844 6.50730 9.85951 0.026372 -0.017411 -0.007117 13.57794 3.04370 9.85951 0.026372 0.017411 -0.007117 5.47483 7.91530 7.34622 -0.031850 -0.008801 0.002814 13.53433 1.63570 7.34622 -0.031850 0.008801 0.002814 6.91719 5.74151 9.80287 -0.010137 0.006860 -0.001946 14.97669 3.80949 9.80287 -0.010137 -0.006860 -0.001946 6.90928 8.63706 7.38780 -0.067258 -0.026029 -0.057149 14.96878 0.91394 7.38780 -0.067258 0.026029 -0.057149 9.37348 6.20457 12.12489 0.013604 -0.024567 0.011273 1.31398 3.34643 12.12489 0.013604 0.024567 0.011273 9.32421 8.26272 5.21495 -0.039342 -0.033100 0.034591 1.26471 1.28828 5.21495 -0.039342 0.033100 0.034591 9.34356 6.69445 5.54970 -0.030576 0.024491 0.008996 1.28406 2.85655 5.54970 -0.030576 -0.024491 0.008996 9.44402 7.76885 11.88553 -0.017495 -0.000760 0.008203 1.38452 1.78215 11.88553 -0.017495 0.000760 0.008203 7.23543 5.16524 6.81888 -0.024443 0.043461 0.028310 15.29493 4.38576 6.81888 -0.024443 -0.043461 0.028310 7.22523 9.12334 10.43860 -0.007664 -0.007483 -0.011798 15.28473 0.42766 10.43860 -0.007664 0.007483 -0.011798 6.79771 4.49328 5.46048 -0.015421 -0.024926 -0.036504 14.85721 5.05772 5.46048 -0.015421 0.024926 -0.036504 6.66402 0.38662 11.66299 0.005524 0.012662 -0.016166 14.72352 9.16438 11.66299 0.005524 -0.012662 -0.016166 ----------------------------------------------------------------------------------- total drift: -0.068844 0.000000 0.030746 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6031642403 eV energy without entropy= -647.6031642403 energy(sigma->0) = -647.60316424 d Force = 0.3234216E-02[ 0.255E-02, 0.392E-02] d Energy = 0.3534819E-02-0.301E-03 d Force =-0.1174814E+02[-0.117E+02,-0.118E+02] d Ewald =-0.1174814E+02 0.189E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003535 1 .order -0.003234 -0.003918 -0.002551 (g-gl).g = 0.265E-01 g.g = 0.249E-01 gl.gl = 0.175E-01 g(Force) = 0.249E-01 g(Stress)= 0.000E+00 ortho = 0.466E-03 gamma = 1.51518 trial = 0.15293 opt step = 0.43835 (harmonic = 0.43835) maximal distance =0.01348353 next E = -647.605244 (d E = -0.00561) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.8148484E-02 (-0.5224837E+00) number of electron 479.9999940 magnetization augmentation part 17.5297751 magnetization free energy = -0.640163770359E+03 energy without entropy= -0.640163770359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1110010E-01 (-0.1197772E-01) number of electron 479.9999940 magnetization augmentation part 17.5302017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8607 0.8607 free energy = -0.640174870460E+03 energy without entropy= -0.640174870460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4665758E-03 (-0.1340740E-03) number of electron 479.9999940 magnetization augmentation part 17.5303559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5934 1.0147 2.1721 free energy = -0.640174403884E+03 energy without entropy= -0.640174403884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.7862084E-04 (-0.1882138E-03) number of electron 479.9999940 magnetization augmentation part 17.5305628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3227 2.2267 0.9976 0.7437 free energy = -0.640174325264E+03 energy without entropy= -0.640174325264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1500412E-04 (-0.3465587E-04) number of electron 479.9999940 magnetization augmentation part 17.5305628 magnetization free energy = -0.640174340268E+03 energy without entropy= -0.640174340268E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge 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----------------------------------------------------------------------------------- total drift: -0.020791 -0.000000 0.031879 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6077565878 eV energy without entropy= -647.6077565878 energy(sigma->0) = -647.60775659 d Force = 0.3741156E-02[ 0.272E-02, 0.476E-02] d Energy = 0.4592348E-02-0.851E-03 d Force =-0.2186210E+02[-0.218E+02,-0.219E+02] d Ewald =-0.2186210E+02 0.962E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4712523E-01 (-0.2083285E+01) number of electron 479.9999903 magnetization augmentation part 17.5302166 magnetization free energy = -0.640127200038E+03 energy without entropy= -0.640127200038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4484769E-01 (-0.4805591E-01) number of electron 479.9999903 magnetization augmentation part 17.5323353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8484 0.8484 free energy = -0.640172047732E+03 energy without entropy= -0.640172047732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1973570E-02 (-0.5323712E-03) number of electron 479.9999903 magnetization augmentation part 17.5316072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5898 1.0122 2.1675 free energy = -0.640170074162E+03 energy without entropy= -0.640170074162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.4636250E-03 (-0.7776104E-03) number of electron 479.9999903 magnetization augmentation part 17.5310124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 2.2102 0.9993 0.7392 free energy = -0.640169610537E+03 energy without entropy= -0.640169610537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5792031E-04 (-0.1432045E-03) number of electron 479.9999903 magnetization augmentation part 17.5312546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3219 2.4028 1.0553 1.0553 0.7744 free energy = -0.640169668457E+03 energy without entropy= -0.640169668457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.1197521E-04 (-0.2431883E-04) number of electron 479.9999903 magnetization augmentation part 17.5312546 magnetization free energy = -0.640169656482E+03 energy without entropy= -0.640169656482E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1530 2 -40.1530 3 -39.3948 4 -39.3948 5 -38.6613 6 -38.6613 7 -42.4607 8 -42.4607 9 -43.3839 10 -43.3839 11 -42.2966 12 -42.2966 13 -97.3761 14 -97.3761 15 -97.6202 16 -97.6202 17 -96.1399 18 -96.1399 19 -97.6408 20 -97.6408 21 -96.2931 22 -96.2931 23 -97.4674 24 -97.4674 25 -96.3750 26 -96.3750 27 -97.3813 28 -97.3813 29 -97.4920 30 -97.4920 31 -78.7056 32 -78.7056 33 -78.8778 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.99502 2.31226 3.90723 0.001257 -0.007485 -0.021418 12.05452 7.23874 3.90723 0.001257 0.007485 -0.021418 1.23193 7.17555 6.52486 -0.010552 -0.008144 0.026296 9.29143 2.37545 6.52486 -0.010552 0.008144 0.026296 1.43016 7.17684 10.74988 -0.004249 0.010619 0.014194 9.48966 2.37416 10.74988 -0.004249 -0.010619 0.014194 4.08780 2.45833 8.59886 -0.026043 -0.124806 0.018511 12.14730 7.09267 8.59886 -0.026043 0.124806 0.018511 6.71961 7.23024 5.10604 0.000353 0.014637 -0.015164 14.77911 2.32076 5.10604 0.000353 -0.014637 -0.015164 6.77286 7.16693 12.18397 0.037786 -0.074975 -0.097058 14.83236 2.38407 12.18397 0.037786 0.074975 -0.097058 11.89569 2.34734 8.43770 0.002367 0.007775 -0.001433 3.83619 7.20366 8.43770 0.002367 -0.007775 -0.001433 2.59886 9.25181 4.64653 0.034217 0.023786 -0.002943 10.65836 0.29919 4.64653 0.034217 -0.023786 -0.002943 2.75873 4.96152 12.38557 -0.006402 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12.75626 0.004917 -0.026616 -0.028393 14.83131 5.15149 12.75626 0.004917 0.026616 -0.028393 6.85821 0.41812 4.23754 -0.017236 -0.022154 0.001599 14.91771 9.13288 4.23754 -0.017236 0.022154 0.001599 5.51055 6.50326 9.85947 0.035085 -0.030931 -0.021188 13.57005 3.04774 9.85947 0.035085 0.030931 -0.021188 5.46238 7.93066 7.33641 -0.029837 -0.005644 0.008815 13.52188 1.62034 7.33641 -0.029837 0.005644 0.008815 6.91490 5.73817 9.80637 -0.064715 0.044396 0.013359 14.97440 3.81283 9.80637 -0.064715 -0.044396 0.013359 6.89356 8.65494 7.38012 0.002264 -0.000542 -0.000672 14.95306 0.89606 7.38012 0.002264 0.000542 -0.000672 9.37348 6.20415 12.11756 -0.025783 0.005866 -0.005518 1.31398 3.34685 12.11756 -0.025783 -0.005866 -0.005518 9.31700 8.26346 5.22337 0.045559 0.099528 0.018689 1.25750 1.28754 5.22337 0.045559 -0.099528 0.018689 9.34446 6.70040 5.56666 -0.082919 0.084722 -0.008319 1.28496 2.85060 5.56666 -0.082919 -0.084722 -0.008319 9.44282 7.76715 11.88020 -0.006983 0.025289 0.000261 1.38332 1.78385 11.88020 -0.006983 -0.025289 0.000261 7.23402 5.16460 6.82644 -0.014008 0.074726 0.066348 15.29352 4.38640 6.82644 -0.014008 -0.074726 0.066348 7.22194 9.12651 10.43006 0.017326 0.003431 -0.055339 15.28144 0.42449 10.43006 0.017326 -0.003431 -0.055339 6.79026 4.49415 5.47427 -0.024989 0.065884 -0.029091 14.84976 5.05685 5.47427 -0.024989 -0.065884 -0.029091 6.66172 0.38978 11.65602 0.013358 0.018615 -0.027991 14.72122 9.16122 11.65602 0.013358 -0.018615 -0.027991 ----------------------------------------------------------------------------------- total drift: 0.063462 -0.000000 0.007706 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6073637971 eV energy without entropy= -647.6073637971 energy(sigma->0) = -647.60736380 d Force =-0.9034457E-04[-0.562E-02, 0.544E-02] d Energy =-0.3927907E-03 0.302E-03 d Force =-0.4347289E+02[-0.433E+02,-0.436E+02] d Ewald =-0.4347295E+02 0.677E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.6683178E-02 (-0.5371214E+00) number of electron 479.9999919 magnetization augmentation part 17.5324190 magnetization free energy = -0.640162985279E+03 energy without entropy= -0.640162985279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1127756E-01 (-0.1214379E-01) number of electron 479.9999919 magnetization augmentation part 17.5330316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8385 0.8385 free energy = -0.640174262837E+03 energy without entropy= -0.640174262837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5361221E-03 (-0.1360587E-03) number of electron 479.9999919 magnetization augmentation part 17.5318318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5784 1.0129 2.1439 free energy = -0.640173726715E+03 energy without entropy= -0.640173726715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1177825E-03 (-0.2010757E-03) number of electron 479.9999919 magnetization augmentation part 17.5306194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3133 2.2035 1.0019 0.7344 free energy = -0.640173608933E+03 energy without entropy= -0.640173608933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2157069E-04 (-0.3808991E-04) number of electron 479.9999919 magnetization augmentation part 17.5306194 magnetization free energy = -0.640173630503E+03 energy without entropy= -0.640173630503E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1510 2 -40.1510 3 -39.3980 4 -39.3980 5 -38.6646 6 -38.6646 7 -42.4590 8 -42.4590 9 -43.3824 10 -43.3824 11 -42.2952 12 -42.2952 13 -97.3756 14 -97.3756 15 -97.6259 16 -97.6259 17 -96.1394 18 -96.1394 19 -97.6410 20 -97.6410 21 -96.2951 22 -96.2951 23 -97.4672 24 -97.4672 25 -96.3792 26 -96.3792 27 -97.3822 28 -97.3822 29 -97.4978 30 -97.4978 31 -78.7081 32 -78.7081 33 -78.8799 34 -78.8799 35 -78.8012 36 -78.8012 37 -78.3474 38 -78.3474 39 -79.4740 40 -79.4740 41 -78.0104 42 -78.0104 43 -80.2247 44 -80.2247 45 -79.2526 46 -79.2526 47 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-3.8585 2.00000 237 -3.8161 2.00000 238 -3.7957 2.00000 239 -3.7656 2.00000 240 -3.7645 2.00000 241 -0.2167 0.00000 242 0.3138 0.00000 243 0.7193 0.00000 244 0.8967 0.00000 245 1.2715 0.00000 246 1.3205 0.00000 247 1.4593 0.00000 248 1.5308 0.00000 249 1.7050 0.00000 250 1.7269 0.00000 251 1.7737 0.00000 252 1.9665 0.00000 253 2.0732 0.00000 254 2.1176 0.00000 255 2.1744 0.00000 256 2.1919 0.00000 257 2.2180 0.00000 258 2.3948 0.00000 259 2.4026 0.00000 260 2.4941 0.00000 261 2.5336 0.00000 262 2.6465 0.00000 263 2.6710 0.00000 264 2.7221 0.00000 265 2.7370 0.00000 266 2.7549 0.00000 267 2.8147 0.00000 268 2.8537 0.00000 269 2.8987 0.00000 270 2.9913 0.00000 271 3.0359 0.00000 272 3.0485 0.00000 273 3.0597 0.00000 274 3.1067 0.00000 275 3.1385 0.00000 276 3.1818 0.00000 277 3.2253 0.00000 278 3.2290 0.00000 279 3.2977 0.00000 280 3.3314 0.00000 281 3.3937 0.00000 282 3.4074 0.00000 283 3.4384 0.00000 284 3.4527 0.00000 285 3.4864 0.00000 286 3.4965 0.00000 287 3.5127 0.00000 288 3.5650 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0.020468 0.039584 -0.067055 4.24394 1.52154 6.60830 -0.041230 -0.154255 -0.027857 12.30344 8.02946 6.60830 -0.041230 0.154255 -0.027857 4.38491 3.40358 10.34427 -0.037790 0.051744 0.045707 12.44441 6.14742 10.34427 -0.037790 -0.051744 0.045707 7.34450 6.21517 3.27337 -0.021503 -0.005602 -0.036473 15.40400 3.33583 3.27337 -0.021503 0.005602 -0.036473 7.28087 8.14050 14.02454 -0.063635 0.044913 0.047959 15.34037 1.41050 14.02454 -0.063635 -0.044913 0.047959 4.75058 6.93474 4.50725 0.012229 -0.101206 0.023269 12.81008 2.61626 4.50725 0.012229 0.101206 0.023269 4.77841 7.33957 12.68762 -0.004980 -0.004313 0.020899 12.83791 2.21143 12.68762 -0.004980 0.004313 0.020899 6.72122 9.02187 3.96804 -0.055841 0.049918 0.094004 14.78072 0.52913 3.96804 -0.055841 -0.049918 0.094004 6.78643 5.31824 13.13738 -0.005145 0.021844 0.015261 14.84593 4.23276 13.13738 -0.005145 -0.021844 0.015261 6.20675 8.27337 6.77116 0.031956 0.050737 0.032090 14.26625 1.27763 6.77116 0.031956 -0.050737 0.032090 6.35741 6.35319 10.33621 0.014625 0.005899 0.037491 14.41691 3.19781 10.33621 0.014625 -0.005899 0.037491 8.75635 7.46224 5.35670 0.013672 -0.101353 0.035106 0.69685 2.08876 5.35670 0.013672 0.101353 0.035106 8.82038 6.99509 11.89013 0.030771 -0.053688 0.017061 0.76088 2.55591 11.89013 0.030771 0.053688 0.017061 6.82910 5.36418 5.93820 0.015867 -0.094127 0.028728 14.88860 4.18682 5.93820 0.015867 0.094127 0.028728 6.77074 9.01975 11.29800 -0.001444 -0.031929 0.023732 14.83024 0.53125 11.29800 -0.001444 0.031929 0.023732 9.54091 6.31573 8.54269 -0.056055 -0.048662 0.009434 1.48141 3.23527 8.54269 -0.056055 0.048662 0.009434 9.55132 7.90403 8.61916 0.034536 -0.051699 -0.017028 1.49182 1.64697 8.61916 0.034536 0.051699 -0.017028 6.71410 3.12854 8.46953 0.044271 0.015757 0.018787 14.77360 6.42246 8.46953 0.044271 -0.015757 0.018787 6.70847 1.56135 8.64657 -0.002262 0.026303 -0.001818 14.76797 7.98965 8.64657 -0.002262 -0.026303 -0.001818 11.63567 5.23072 6.71407 -0.062644 0.002596 -0.083806 3.57617 4.32028 6.71407 -0.062644 -0.002596 -0.083806 11.75144 9.01643 10.42348 -0.030113 -0.032735 0.040807 3.69194 0.53457 10.42348 -0.030113 0.032735 0.040807 4.06206 5.12494 7.96838 0.013711 -0.052776 -0.022726 12.12156 4.42606 7.96838 0.013711 0.052776 -0.022726 4.01096 9.26410 9.12240 0.007977 0.048705 -0.027128 12.07046 0.28690 9.12240 0.007977 -0.048705 -0.027128 11.84537 5.63695 10.96146 -0.018561 -0.005952 -0.021530 3.78587 3.91405 10.96146 -0.018561 0.005952 -0.021530 11.81465 8.82788 6.28211 0.060004 -0.102413 0.052787 3.75515 0.72312 6.28211 0.060004 0.102413 0.052787 5.12246 3.07104 10.92227 0.057427 -0.039148 0.021547 13.18196 6.47996 10.92227 0.057427 0.039148 0.021547 5.20023 1.31961 6.55215 -0.061204 -0.005250 0.015325 13.25973 8.23139 6.55215 -0.061204 0.005250 0.015325 0.14864 1.10815 13.96427 -0.045847 -0.039951 -0.034642 8.20814 8.44285 13.96427 -0.045847 0.039951 -0.034642 0.08922 3.84697 3.49916 0.062593 0.017300 0.064645 8.14872 5.70403 3.49916 0.062593 -0.017300 0.064645 6.70409 5.55176 2.95963 0.011987 -0.002786 0.010102 14.76359 3.99924 2.95963 0.011987 0.002786 0.010102 6.74011 8.92655 14.22692 0.108511 -0.039062 -0.028724 14.79961 0.62445 14.22692 0.108511 0.039062 -0.028724 12.22487 3.38551 4.71804 0.033444 -0.091206 -0.022704 4.16537 6.16549 4.71804 0.033444 0.091206 -0.022704 12.25670 1.41960 12.55771 -0.013590 0.003440 -0.016059 4.19720 8.13140 12.55771 -0.013590 -0.003440 -0.016059 4.17541 6.54852 12.67457 0.005030 0.000588 -0.014716 12.23491 3.00248 12.67457 0.005030 -0.000588 -0.014716 4.14389 7.71504 4.46168 -0.027509 0.015631 -0.009403 12.20339 1.83596 4.46168 -0.027509 -0.015631 -0.009403 6.36960 5.24822 14.01039 -0.007432 0.009433 -0.006148 14.42910 4.30278 14.01039 -0.007432 -0.009433 -0.006148 7.17996 8.93157 3.11968 0.094304 -0.036071 -0.133469 15.23946 0.61943 3.11968 0.094304 0.036071 -0.133469 6.77034 4.39727 12.75545 0.005336 -0.012695 -0.019717 14.82984 5.15373 12.75545 0.005336 0.012695 -0.019717 6.85625 0.42028 4.23710 -0.020428 -0.014900 0.007283 14.91575 9.13072 4.23710 -0.020428 0.014900 0.007283 5.51322 6.50463 9.85948 0.031814 -0.026764 -0.017010 13.57272 3.04637 9.85948 0.031814 0.026764 -0.017010 5.46660 7.92545 7.33974 -0.030190 -0.006453 0.005630 13.52610 1.62555 7.33974 -0.030190 0.006453 0.005630 6.91568 5.73930 9.80518 -0.045779 0.031033 0.007281 14.97518 3.81170 9.80518 -0.045779 -0.031033 0.007281 6.89888 8.64888 7.38272 -0.021766 -0.008755 -0.021123 14.95838 0.90212 7.38272 -0.021766 0.008755 -0.021123 9.37348 6.20429 12.12004 -0.012601 -0.004518 -0.000406 1.31398 3.34671 12.12004 -0.012601 0.004518 -0.000406 9.31944 8.26321 5.22052 0.017271 0.055089 0.024581 1.25994 1.28779 5.22052 0.017271 -0.055089 0.024581 9.34416 6.69838 5.56092 -0.064781 0.063865 -0.002915 1.28466 2.85262 5.56092 -0.064781 -0.063865 -0.002915 9.44323 7.76772 11.88201 -0.010474 0.016490 0.002274 1.38373 1.78328 11.88201 -0.010474 -0.016490 0.002274 7.23450 5.16482 6.82388 -0.017554 0.064083 0.053438 15.29400 4.38618 6.82388 -0.017554 -0.064083 0.053438 7.22305 9.12544 10.43295 0.009172 -0.000128 -0.041659 15.28255 0.42556 10.43295 0.009172 0.000128 -0.041659 6.79278 4.49386 5.46960 -0.021914 0.035140 -0.031823 14.85228 5.05714 5.46960 -0.021914 -0.035140 -0.031823 6.66250 0.38871 11.65838 0.010797 0.017519 -0.024379 14.72200 9.16229 11.65838 0.010797 -0.017519 -0.024379 ----------------------------------------------------------------------------------- total drift: 0.019266 0.000000 0.063829 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6091512078 eV energy without entropy= -647.6091512078 energy(sigma->0) = -647.60915121 d Force = 0.1453667E-02[ 0.496E-04, 0.286E-02] d Energy = 0.1787411E-02-0.334E-03 d Force = 0.2204946E+02[ 0.221E+02, 0.220E+02] d Ewald = 0.2204947E+02-0.861E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2873453E-02 (-0.2989227E+00) number of electron 479.9999904 magnetization augmentation part 17.5314331 magnetization free energy = -0.640170735480E+03 energy without entropy= -0.640170735480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6275790E-02 (-0.6747583E-02) number of electron 479.9999904 magnetization augmentation part 17.5315769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8392 0.8392 free energy = -0.640177011270E+03 energy without entropy= -0.640177011270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2951957E-03 (-0.7340748E-04) number of electron 479.9999904 magnetization augmentation part 17.5318372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5975 1.0135 2.1814 free energy = -0.640176716074E+03 energy without entropy= -0.640176716074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7365016E-04 (-0.1119197E-03) number of electron 479.9999904 magnetization augmentation part 17.5321402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3149 2.2321 1.0070 0.7055 free energy = -0.640176642424E+03 energy without entropy= -0.640176642424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1156017E-04 (-0.2174805E-04) number of electron 479.9999904 magnetization augmentation part 17.5321402 magnetization free energy = -0.640176653984E+03 energy without entropy= -0.640176653984E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1532 2 -40.1532 3 -39.3959 4 -39.3959 5 -38.6622 6 -38.6622 7 -42.4615 8 -42.4615 9 -43.3862 10 -43.3862 11 -42.2964 12 -42.2964 13 -97.3741 14 -97.3741 15 -97.6228 16 -97.6228 17 -96.1382 18 -96.1382 19 -97.6404 20 -97.6404 21 -96.2955 22 -96.2955 23 -97.4662 24 -97.4662 25 -96.3787 26 -96.3787 27 -97.3804 28 -97.3804 29 -97.4957 30 -97.4957 31 -78.7062 32 -78.7062 33 -78.8792 34 -78.8792 35 -78.8038 36 -78.8038 37 -78.3485 38 -78.3485 39 -79.4787 40 -79.4787 41 -78.0085 42 -78.0085 43 -80.2259 44 -80.2259 45 -79.2577 46 -79.2577 47 -79.4569 48 -79.4569 49 -78.2308 50 -78.2308 51 -79.9017 52 -79.9017 53 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-41.9549 134 -41.9549 135 -42.7029 136 -42.7029 137 -41.5677 138 -41.5677 E-fermi : -3.4975 XC(G=0): -3.6786 alpha+bet : -2.6498 Fermi energy: -3.4974638279 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8761 2.00000 2 -32.8761 2.00000 3 -32.1119 2.00000 4 -32.1119 2.00000 5 -31.3789 2.00000 6 -31.3789 2.00000 7 -24.9263 2.00000 8 -24.9263 2.00000 9 -24.5277 2.00000 10 -24.5276 2.00000 11 -24.1501 2.00000 12 -24.1486 2.00000 13 -24.0601 2.00000 14 -24.0590 2.00000 15 -24.0309 2.00000 16 -24.0295 2.00000 17 -23.9332 2.00000 18 -23.9331 2.00000 19 -23.7878 2.00000 20 -23.7872 2.00000 21 -23.6980 2.00000 22 -23.6978 2.00000 23 -23.5294 2.00000 24 -23.5281 2.00000 25 -23.4511 2.00000 26 -23.4493 2.00000 27 -23.2896 2.00000 28 -23.2896 2.00000 29 -23.2391 2.00000 30 -23.2388 2.00000 31 -23.1465 2.00000 32 -23.1465 2.00000 33 -22.9420 2.00000 34 -22.9409 2.00000 35 -22.9048 2.00000 36 -22.9039 2.00000 37 -22.7586 2.00000 38 -22.7571 2.00000 39 -22.6831 2.00000 40 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-8.1582 2.00000 140 -8.1561 2.00000 141 -8.0575 2.00000 142 -7.9718 2.00000 143 -7.9116 2.00000 144 -7.8132 2.00000 145 -7.8045 2.00000 146 -7.8015 2.00000 147 -7.7706 2.00000 148 -7.7692 2.00000 149 -7.6137 2.00000 150 -7.4764 2.00000 151 -7.2202 2.00000 152 -7.2039 2.00000 153 -6.8205 2.00000 154 -6.8027 2.00000 155 -6.6124 2.00000 156 -6.5971 2.00000 157 -6.4861 2.00000 158 -6.4733 2.00000 159 -6.4434 2.00000 160 -6.4282 2.00000 161 -6.2545 2.00000 162 -6.2174 2.00000 163 -6.2156 2.00000 164 -6.2104 2.00000 165 -6.1718 2.00000 166 -6.1263 2.00000 167 -6.0226 2.00000 168 -6.0112 2.00000 169 -5.8485 2.00000 170 -5.8182 2.00000 171 -5.7554 2.00000 172 -5.7235 2.00000 173 -5.6862 2.00000 174 -5.6408 2.00000 175 -5.6105 2.00000 176 -5.5587 2.00000 177 -5.5337 2.00000 178 -5.5252 2.00000 179 -5.4871 2.00000 180 -5.4826 2.00000 181 -5.4433 2.00000 182 -5.4307 2.00000 183 -5.4298 2.00000 184 -5.4248 2.00000 185 -5.4017 2.00000 186 -5.3917 2.00000 187 -5.3722 2.00000 188 -5.3571 2.00000 189 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-.367E+01 -.716E+00 0.709E+01 0.949E-05 0.139E-03 -.462E-03 -.340E+02 0.990E+01 0.579E+01 0.377E+02 -.106E+02 -.129E+02 -.367E+01 0.716E+00 0.709E+01 0.949E-05 -.139E-03 -.462E-03 0.440E+01 0.668E+02 0.115E+03 -.480E+01 -.736E+02 -.118E+03 0.371E+00 0.683E+01 0.375E+01 0.149E-03 -.445E-03 -.446E-03 0.440E+01 -.668E+02 0.115E+03 -.480E+01 0.736E+02 -.118E+03 0.371E+00 -.683E+01 0.375E+01 0.149E-03 0.445E-03 -.446E-03 0.104E+02 -.682E+02 -.121E+03 -.113E+02 0.753E+02 0.124E+03 0.933E+00 -.697E+01 -.283E+01 -.136E-03 0.784E-03 0.253E-03 0.104E+02 0.682E+02 -.121E+03 -.113E+02 -.753E+02 0.124E+03 0.933E+00 0.697E+01 -.283E+01 -.136E-03 -.784E-03 0.253E-03 ----------------------------------------------------------------------------------------------- -.321E+02 0.942E-10 -.728E+02 -.375E-12 -.156E-12 0.648E-11 0.321E+02 0.000E+00 0.729E+02 0.372E-01 0.369E-12 -.701E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.99417 2.31231 3.90743 0.002828 -0.006282 -0.022839 12.05367 7.23869 3.90743 0.002828 0.006282 -0.022839 1.23174 7.17567 6.52580 -0.009072 -0.007376 0.026372 9.29124 2.37533 6.52580 -0.009072 0.007376 0.026372 1.42979 7.17678 10.75004 -0.003439 0.009954 0.014116 9.48929 2.37422 10.75004 -0.003439 -0.009954 0.014116 4.08742 2.45693 8.59916 -0.022407 -0.107313 0.018748 12.14692 7.09407 8.59916 -0.022407 0.107313 0.018748 6.71962 7.23042 5.10548 -0.000717 0.010017 -0.009179 14.77912 2.32058 5.10548 -0.000717 -0.010017 -0.009179 6.77315 7.16558 12.18315 0.034231 -0.068227 -0.082974 14.83265 2.38542 12.18315 0.034231 0.068227 -0.082974 11.89620 2.34735 8.43796 0.004266 0.004871 -0.001028 3.83670 7.20365 8.43796 0.004266 -0.004871 -0.001028 2.59933 9.25288 4.64711 0.031089 0.020143 -0.004484 10.65883 0.29812 4.64711 0.031089 -0.020143 -0.004484 2.75860 4.96139 12.38583 -0.007596 -0.004661 -0.022426 10.81810 4.58961 12.38583 -0.007596 0.004661 -0.022426 2.44193 4.71710 4.85889 0.009157 -0.019515 -0.021707 10.50143 4.83390 4.85889 0.009157 0.019515 -0.021707 2.67574 0.10440 12.17194 -0.002309 -0.014125 0.019136 10.73524 9.44660 12.17194 -0.002309 0.014125 0.019136 6.93372 2.59541 4.36214 -0.001627 -0.001812 0.008722 14.99322 6.95559 4.36214 -0.001627 0.001812 0.008722 6.70618 2.41362 12.13322 -0.011375 0.021573 -0.014140 14.76568 7.13738 12.13322 -0.011375 -0.021573 -0.014140 0.24664 9.43430 8.56714 -0.019466 0.009277 0.016056 8.30614 0.11670 8.56714 -0.019466 -0.009277 0.016056 0.19329 4.97825 8.56260 0.006998 -0.009388 -0.003033 8.25279 4.57275 8.56260 0.006998 0.009388 -0.003033 2.04470 2.43892 8.41092 0.015475 -0.031685 -0.002150 10.10420 7.11208 8.41092 0.015475 0.031685 -0.002150 6.16576 2.31966 8.32294 -0.042566 -0.033663 -0.038354 14.22526 7.23134 8.32294 -0.042566 0.033663 -0.038354 4.09415 4.23127 7.54396 0.035550 0.061094 0.064279 12.15365 5.31973 7.54396 0.035550 -0.061094 0.064279 4.06959 0.61970 9.50135 0.008890 -0.034060 -0.043218 12.12909 8.93130 9.50135 0.008890 0.034060 -0.043218 4.24340 1.51877 6.60738 -0.013198 -0.106100 -0.008170 12.30290 8.03223 6.60738 -0.013198 0.106100 -0.008170 4.38458 3.40405 10.34435 -0.017164 0.035163 0.019743 12.44408 6.14695 10.34435 -0.017164 -0.035163 0.019743 7.34857 6.21287 3.27632 -0.061216 0.010837 -0.056551 15.40807 3.33813 3.27632 -0.061216 -0.010837 -0.056551 7.28144 8.14406 14.02320 -0.011621 0.015750 0.036331 15.34094 1.40694 14.02320 -0.011621 -0.015750 0.036331 4.75104 6.93262 4.50747 0.023072 -0.062361 0.012708 12.81054 2.61838 4.50747 0.023072 0.062361 0.012708 4.77930 7.34123 12.68693 -0.007659 -0.006366 0.029039 12.83880 2.20977 12.68693 -0.007659 0.006366 0.029039 6.72511 9.02047 3.96876 -0.017371 0.018339 -0.006354 14.78461 0.53053 3.96876 -0.017371 -0.018339 -0.006354 6.78702 5.31985 13.13788 -0.004758 0.020177 0.016863 14.84652 4.23115 13.13788 -0.004758 -0.020177 0.016863 6.20359 8.27908 6.76939 -0.037429 0.004428 -0.000052 14.26309 1.27192 6.76939 -0.037429 -0.004428 -0.000052 6.35537 6.35208 10.33670 0.027893 0.011608 0.035864 14.41487 3.19892 10.33670 0.027893 -0.011608 0.035864 8.75548 7.46301 5.36330 -0.012656 -0.047611 0.035220 0.69598 2.08799 5.36330 -0.012656 0.047611 0.035220 8.82044 6.99428 11.88677 0.027157 -0.036152 0.013412 0.76094 2.55672 11.88677 0.027157 0.036152 0.013412 6.82818 5.36467 5.94112 0.015479 -0.094382 0.021361 14.88768 4.18633 5.94112 0.015479 0.094382 0.021361 6.77065 9.02045 11.29611 0.001169 -0.018208 0.020250 14.83015 0.53055 11.29611 0.001169 0.018208 0.020250 9.54061 6.31541 8.54189 -0.030380 -0.018045 0.004770 1.48111 3.23559 8.54189 -0.030380 0.018045 0.004770 9.55082 7.90372 8.61598 0.028317 -0.034710 -0.011610 1.49132 1.64728 8.61598 0.028317 0.034710 -0.011610 6.71433 3.12828 8.47076 0.036550 0.004365 0.015799 14.77383 6.42272 8.47076 0.036550 -0.004365 0.015799 6.70875 1.56088 8.64581 -0.002988 0.025590 -0.001685 14.76825 7.99012 8.64581 -0.002988 -0.025590 -0.001685 11.63497 5.23300 6.71269 -0.040017 0.000066 -0.045795 3.57547 4.31800 6.71269 -0.040017 -0.000066 -0.045795 11.74976 9.01593 10.42368 -0.021558 -0.036743 0.026309 3.69026 0.53507 10.42368 -0.021558 0.036743 0.026309 4.06191 5.12452 7.96647 0.010929 -0.023102 -0.010470 12.12141 4.42648 7.96647 0.010929 0.023102 -0.010470 4.00893 9.26414 9.12327 0.009795 0.041152 -0.033916 12.06843 0.28686 9.12327 0.009795 -0.041152 -0.033916 11.84573 5.63675 10.96149 -0.034323 -0.018698 -0.008972 3.78623 3.91425 10.96149 -0.034323 0.018698 -0.008972 11.81333 8.82863 6.28230 0.030245 -0.051738 0.033718 3.75383 0.72237 6.28230 0.030245 0.051738 0.033718 5.12246 3.07173 10.92204 0.058898 -0.039864 0.021592 13.18196 6.47927 10.92204 0.058898 0.039864 0.021592 5.19913 1.31475 6.55196 -0.056770 -0.007009 0.015615 13.25863 8.23625 6.55196 -0.056770 0.007009 0.015615 0.14991 1.10525 13.96262 -0.067427 -0.031515 -0.032858 8.20941 8.44575 13.96262 -0.067427 0.031515 -0.032858 0.09042 3.85032 3.50635 0.099717 0.038303 0.071433 8.14992 5.70068 3.50635 0.099717 -0.038303 0.071433 6.70728 5.55008 2.96322 0.012449 -0.002782 0.008594 14.76678 4.00092 2.96322 0.012449 0.002782 0.008594 6.74211 8.93016 14.22495 0.083781 -0.006788 -0.020377 14.80161 0.62084 14.22495 0.083781 0.006788 -0.020377 12.22563 3.38708 4.71738 0.015206 -0.064276 -0.014535 4.16613 6.16392 4.71738 0.015206 0.064276 -0.014535 12.25743 1.41767 12.56021 -0.019162 0.002731 -0.020122 4.19793 8.13333 12.56021 -0.019162 -0.002731 -0.020122 4.17654 6.54994 12.67671 0.004453 0.005597 -0.019727 12.23604 3.00106 12.67671 0.004453 -0.005597 -0.019727 4.14359 7.71281 4.46036 -0.016789 0.004568 -0.007694 12.20309 1.83819 4.46036 -0.016789 -0.004568 -0.007694 6.36783 5.24969 14.00984 -0.006435 0.009232 -0.007304 14.42733 4.30131 14.00984 -0.006435 -0.009232 -0.007304 7.18683 8.92965 3.11977 0.046536 -0.021388 -0.042144 15.24633 0.62135 3.11977 0.046536 0.021388 -0.042144 6.77148 4.39882 12.75588 0.005119 -0.010506 -0.019923 14.83098 5.15218 12.75588 0.005119 0.010506 -0.019923 6.85753 0.41855 4.23749 -0.013560 0.006344 0.010374 14.91703 9.13245 4.23749 -0.013560 -0.006344 0.010374 5.51151 6.50338 9.85932 0.034252 -0.026919 -0.015831 13.57101 3.04762 9.85932 0.034252 0.026919 -0.015831 5.46320 7.92926 7.33732 -0.018089 -0.000111 0.002266 13.52270 1.62174 7.33732 -0.018089 0.000111 0.002266 6.91470 5.73873 9.80613 -0.049120 0.033532 0.008705 14.97420 3.81227 9.80613 -0.049120 -0.033532 0.008705 6.89474 8.65331 7.38061 0.017036 0.008747 0.014916 14.95424 0.89769 7.38061 0.017036 -0.008747 0.014916 9.37337 6.20414 12.11820 -0.006586 -0.014867 0.001660 1.31387 3.34686 12.11820 -0.006586 0.014867 0.001660 9.31778 8.26388 5.22285 0.014449 0.049733 0.026315 1.25828 1.28712 5.22285 0.014449 -0.049733 0.026315 9.34382 6.70043 5.56516 -0.036667 0.027480 0.007462 1.28432 2.85057 5.56516 -0.036667 -0.027480 0.007462 9.44284 7.76744 11.88069 -0.011584 0.013008 0.001508 1.38334 1.78356 11.88069 -0.011584 -0.013008 0.001508 7.23399 5.16522 6.82625 -0.012085 0.061344 0.064267 15.29349 4.38578 6.82625 -0.012085 -0.061344 0.064267 7.22231 9.12623 10.43044 0.004560 -0.001646 -0.030826 15.28181 0.42477 10.43044 0.004560 0.001646 -0.030826 6.79071 4.49438 5.47279 -0.021432 0.029722 -0.035058 14.85021 5.05662 5.47279 -0.021432 -0.029722 -0.035058 6.66202 0.38966 11.65642 0.013073 0.008062 -0.028017 14.72152 9.16134 11.65642 0.013073 -0.008062 -0.028017 ----------------------------------------------------------------------------------- total drift: 0.007550 0.000000 0.030083 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6138926191 eV energy without entropy= -647.6138926191 energy(sigma->0) = -647.61389262 d Force = 0.4814931E-02[ 0.374E-02, 0.589E-02] d Energy = 0.4741411E-02 0.735E-04 d Force =-0.1630386E+02[-0.163E+02,-0.163E+02] d Ewald =-0.1630386E+02-0.234E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004741 1 .order -0.004815 -0.005894 -0.003736 (g-gl).g = 0.297E-01 g.g = 0.328E-01 gl.gl = 0.249E-01 g(Force) = 0.328E-01 g(Stress)= 0.000E+00 ortho =-0.171E-03 gamma = 1.19088 trial = 0.18086 opt step = 0.49403 (harmonic = 0.49403) maximal distance =0.01963778 next E = -647.617201 (d E = -0.00805) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1753899E-01 (-0.8972452E+00) number of electron 479.9999896 magnetization augmentation part 17.5328783 magnetization free energy = -0.640159103435E+03 energy without entropy= -0.640159103435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1929849E-01 (-0.2070702E-01) number of electron 479.9999896 magnetization augmentation part 17.5333918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8550 0.8550 free energy = -0.640178401924E+03 energy without entropy= -0.640178401924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7987486E-03 (-0.2260011E-03) number of electron 479.9999896 magnetization augmentation part 17.5334849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6030 1.0133 2.1928 free energy = -0.640177603175E+03 energy without entropy= -0.640177603175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1644256E-03 (-0.3255839E-03) number of electron 479.9999896 magnetization augmentation part 17.5336500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3228 2.2382 1.0016 0.7284 free energy = -0.640177438750E+03 energy without entropy= -0.640177438750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2697899E-04 (-0.6069306E-04) number of electron 479.9999896 magnetization augmentation part 17.5336500 magnetization free energy = -0.640177465729E+03 energy without entropy= -0.640177465729E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1572 2 -40.1572 3 -39.3914 4 -39.3914 5 -38.6567 6 -38.6567 7 -42.4660 8 -42.4660 9 -43.3946 10 -43.3946 11 -42.2984 12 -42.2984 13 -97.3712 14 -97.3712 15 -97.6185 16 -97.6185 17 -96.1349 18 -96.1349 19 -97.6409 20 -97.6409 21 -96.2975 22 -96.2975 23 -97.4651 24 -97.4651 25 -96.3771 26 -96.3771 27 -97.3770 28 -97.3770 29 -97.4927 30 -97.4927 31 -78.7045 32 -78.7045 33 -78.8769 34 -78.8769 35 -78.8091 36 -78.8091 37 -78.3480 38 -78.3480 39 -79.4839 40 -79.4839 41 -78.0062 42 -78.0062 43 -80.2227 44 -80.2227 45 -79.2618 46 -79.2618 47 -79.4636 48 -79.4636 49 -78.2356 50 -78.2356 51 -79.9116 52 -79.9116 53 -78.5585 54 -78.5585 55 -79.1857 56 -79.1857 57 -78.5715 58 -78.5715 59 -79.4672 60 -79.4672 61 -78.1507 62 -78.1507 63 -79.2198 64 -79.2198 65 -78.2947 66 -78.2947 67 -42.1959 68 -42.1959 69 -42.1329 70 -42.1329 71 -42.3347 72 -42.3347 73 -42.3713 74 -42.3713 75 -42.4025 76 -42.4025 77 -41.3983 78 -41.3983 79 -42.2455 80 -42.2455 81 -42.0146 82 -42.0146 83 -41.1425 84 -41.1425 85 -42.9207 86 -42.9207 87 -41.2931 88 -41.2931 89 -43.1944 90 -43.1944 91 -42.9219 92 -42.9219 93 -43.8120 94 -43.8120 95 -44.0766 96 -44.0766 97 -43.1203 98 -43.1203 99 -42.9136 100 -42.9136 101 -41.5969 102 -41.5969 103 -41.4858 104 -41.4858 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----------------------------------------------------------------------------------------------- -.309E+02 -.154E-10 -.731E+02 -.853E-13 0.142E-13 0.276E-11 0.309E+02 0.000E+00 0.732E+02 0.579E-01 0.477E-11 -.112E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.99897 2.31190 3.90496 -0.000083 -0.013584 -0.017311 12.05847 7.23910 3.90496 -0.000083 0.013584 -0.017311 1.23232 7.17466 6.52227 -0.011147 -0.010916 0.030537 9.29182 2.37634 6.52227 -0.011147 0.010916 0.030537 1.43143 7.17754 10.75012 -0.005190 0.011938 0.012985 9.49093 2.37346 10.75012 -0.005190 -0.011938 0.012985 4.08791 2.45796 8.59859 -0.021712 -0.119137 0.025445 12.14741 7.09304 8.59859 -0.021712 0.119137 0.025445 6.71935 7.23010 5.10748 0.001446 0.010201 -0.001064 14.77885 2.32090 5.10748 0.001446 -0.010201 -0.001064 6.77370 7.16886 12.18263 0.033177 -0.079148 -0.092809 14.83320 2.38214 12.18263 0.033177 0.079148 -0.092809 11.89364 2.34769 8.43670 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0.029723 1.25540 1.28597 5.22689 0.007715 -0.038996 0.029723 9.34323 6.70399 5.57250 0.011873 -0.036291 0.024870 1.28373 2.84701 5.57250 0.011873 0.036291 0.024870 9.44216 7.76695 11.87840 -0.015393 0.005809 -0.000503 1.38266 1.78405 11.87840 -0.015393 -0.005809 -0.000503 7.23311 5.16591 6.83035 -0.003602 0.056665 0.082189 15.29261 4.38509 6.83035 -0.003602 -0.056665 0.082189 7.22101 9.12761 10.42609 -0.003418 -0.003426 -0.013011 15.28051 0.42339 10.42609 -0.003418 0.003426 -0.013011 6.78714 4.49530 5.47831 -0.021446 0.021658 -0.040375 14.84664 5.05570 5.47831 -0.021446 -0.021658 -0.040375 6.66118 0.39130 11.65301 0.016128 -0.006569 -0.034388 14.72068 9.15970 11.65301 0.016128 0.006569 -0.034388 ----------------------------------------------------------------------------------- total drift: 0.096914 -0.000000 0.023677 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6176893564 eV energy without entropy= -647.6176893564 energy(sigma->0) = -647.61768936 d Force = 0.3448709E-02[ 0.428E-03, 0.647E-02] d Energy = 0.3796737E-02-0.348E-03 d Force =-0.2813113E+02[-0.281E+02,-0.282E+02] d Ewald =-0.2813111E+02-0.196E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2344121E-02 (-0.3032764E+00) number of electron 479.9999909 magnetization augmentation part 17.5330269 magnetization free energy = -0.640175094629E+03 energy without entropy= -0.640175094629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6589382E-02 (-0.7102291E-02) number of electron 479.9999909 magnetization augmentation part 17.5328198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8705 0.8705 free energy = -0.640181684011E+03 energy without entropy= -0.640181684011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2422249E-03 (-0.8030896E-04) number of electron 479.9999909 magnetization augmentation part 17.5331530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5925 1.0169 2.1682 free energy = -0.640181441786E+03 energy without entropy= -0.640181441786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2219071E-04 (-0.1035715E-03) number of electron 479.9999909 magnetization augmentation part 17.5333859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3373 2.2614 0.9927 0.7577 free energy = -0.640181419596E+03 energy without entropy= -0.640181419596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.1242966E-04 (-0.1863239E-04) number of electron 479.9999909 magnetization augmentation part 17.5333859 magnetization free energy = -0.640181432025E+03 energy without entropy= -0.640181432025E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1595 2 -40.1595 3 -39.3905 4 -39.3905 5 -38.6555 6 -38.6555 7 -42.4697 8 -42.4697 9 -43.3983 10 -43.3983 11 -42.3015 12 -42.3015 13 -97.3701 14 -97.3701 15 -97.6185 16 -97.6185 17 -96.1349 18 -96.1349 19 -97.6439 20 -97.6439 21 -96.3009 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----------------------------------------------------------------------------------------------- -.300E+02 0.767E-10 -.734E+02 -.210E-12 -.156E-12 0.152E-11 0.302E+02 0.000E+00 0.735E+02 0.174E-01 -.938E-11 -.327E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.00174 2.31150 3.90332 -0.004329 -0.010233 -0.017499 12.06124 7.23950 3.90332 -0.004329 0.010233 -0.017499 1.23252 7.17395 6.52058 -0.012491 -0.013960 0.034765 9.29202 2.37705 6.52058 -0.012491 0.013960 0.034765 1.43232 7.17812 10.75032 -0.004806 0.012187 0.012267 9.49182 2.37288 10.75032 -0.004806 -0.012187 0.012267 4.08793 2.45715 8.59856 -0.020770 -0.107117 0.027016 12.14743 7.09385 8.59856 -0.020770 0.107117 0.027016 6.71921 7.23003 5.10862 0.000424 0.006457 -0.001099 14.77871 2.32097 5.10862 0.000424 -0.006457 -0.001099 6.77441 7.16982 12.18124 0.030428 -0.076695 -0.084930 14.83391 2.38118 12.18124 0.030428 0.076695 -0.084930 11.89228 2.34790 8.43591 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6.36291 5.25384 14.00818 -0.013027 0.008516 0.002411 14.42241 4.29716 14.00818 -0.013027 -0.008516 0.002411 7.20520 8.92445 3.12134 -0.002820 0.005837 0.056358 15.26470 0.62655 3.12134 -0.002820 -0.005837 0.056358 6.77464 4.40301 12.75682 0.003031 0.012752 -0.012941 14.83414 5.14799 12.75682 0.003031 -0.012752 -0.012941 6.86099 0.41437 4.23873 -0.000108 0.018815 -0.003140 14.92049 9.13663 4.23873 -0.000108 -0.018815 -0.003140 5.50728 6.49963 9.85872 0.041046 -0.024291 -0.005653 13.56678 3.05137 9.85872 0.041046 0.024291 -0.005653 5.45396 7.93981 7.33064 -0.016147 0.002834 0.008668 13.51346 1.61119 7.33064 -0.016147 -0.002834 0.008668 6.91139 5.73761 9.80881 -0.039353 0.023092 0.001534 14.97089 3.81339 9.80881 -0.039353 -0.023092 0.001534 6.88437 8.66585 7.37571 0.037188 0.013049 0.034719 14.94387 0.88515 7.37571 0.037188 -0.013049 0.034719 9.37310 6.20337 12.11320 0.009031 -0.037791 0.005880 1.31360 3.34763 12.11320 0.009031 0.037791 0.005880 9.31333 8.26616 5.22958 -0.005361 0.021398 0.032657 1.25383 1.28484 5.22958 -0.005361 -0.021398 0.032657 9.34303 6.70562 5.57704 0.011533 -0.037836 0.024523 1.28353 2.84538 5.57704 0.011533 0.037836 0.024523 9.44158 7.76673 11.87707 -0.012742 0.002940 -0.000508 1.38208 1.78427 11.87707 -0.012742 -0.002940 -0.000508 7.23255 5.16697 6.83369 -0.005941 0.044973 0.071569 15.29205 4.38403 6.83369 -0.005941 -0.044973 0.071569 7.22022 9.12837 10.42342 -0.009996 -0.005407 -0.000576 15.27972 0.42263 10.42342 -0.009996 0.005407 -0.000576 6.78482 4.49608 5.48103 -0.018819 -0.014623 -0.048135 14.84432 5.05492 5.48103 -0.018819 0.014623 -0.048135 6.66089 0.39218 11.65064 0.015639 -0.005321 -0.032349 14.72039 9.15882 11.65064 0.015639 0.005321 -0.032349 ----------------------------------------------------------------------------------- total drift: 0.194786 0.000000 0.073638 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6232835783 eV energy without entropy= -647.6232835783 energy(sigma->0) = -647.62328358 d Force = 0.5577648E-02[ 0.409E-02, 0.706E-02] d Energy = 0.5594222E-02-0.166E-04 d Force =-0.1121274E+02[-0.112E+02,-0.112E+02] d Ewald =-0.1121273E+02-0.170E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005594 1 .order -0.005578 -0.007064 -0.004091 (g-gl).g = 0.244E-01 g.g = 0.280E-01 gl.gl = 0.328E-01 g(Force) = 0.280E-01 g(Stress)= 0.000E+00 ortho = 0.137E-02 gamma = 0.74414 trial = 0.24349 opt step = 0.57846 (harmonic = 0.57846) maximal distance =0.01943170 next E = -647.626081 (d E = -0.00839) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1094405E-01 (-0.5733236E+00) number of electron 479.9999941 magnetization augmentation part 17.5324508 magnetization free energy = -0.640170475544E+03 energy without entropy= -0.640170475544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1236242E-01 (-0.1329637E-01) number of electron 479.9999941 magnetization augmentation part 17.5322980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8629 0.8629 free energy = -0.640182837961E+03 energy without entropy= -0.640182837961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4970976E-03 (-0.1488388E-03) number of electron 479.9999941 magnetization augmentation part 17.5325925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5948 1.0161 2.1736 free energy = -0.640182340864E+03 energy without entropy= -0.640182340864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8863140E-04 (-0.2006982E-03) number of electron 479.9999941 magnetization augmentation part 17.5327921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3305 2.2583 0.9959 0.7374 free energy = -0.640182252232E+03 energy without entropy= -0.640182252232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2292935E-04 (-0.3749362E-04) number of electron 479.9999941 magnetization augmentation part 17.5327921 magnetization free energy = -0.640182275162E+03 energy without entropy= -0.640182275162E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge 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0.105E+02 -.682E+02 -.121E+03 -.115E+02 0.752E+02 0.123E+03 0.943E+00 -.697E+01 -.282E+01 -.105E-03 0.139E-02 -.100E-03 0.105E+02 0.682E+02 -.121E+03 -.115E+02 -.752E+02 0.123E+03 0.943E+00 0.697E+01 -.282E+01 -.105E-03 -.139E-02 -.100E-03 ----------------------------------------------------------------------------------------------- -.288E+02 -.311E-10 -.735E+02 0.325E-12 0.142E-13 0.350E-11 0.290E+02 0.000E+00 0.736E+02 0.270E-01 0.957E-11 -.214E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.00555 2.31095 3.90108 -0.018700 -0.013577 -0.018150 12.06505 7.24005 3.90108 -0.018700 0.013577 -0.018150 1.23279 7.17297 6.51826 -0.015658 -0.016039 0.039114 9.29229 2.37803 6.51826 -0.015658 0.016039 0.039114 1.43354 7.17892 10.75059 -0.004611 0.011558 0.011536 9.49304 2.37208 10.75059 -0.004611 -0.011558 0.011536 4.08797 2.45605 8.59852 -0.017650 -0.093951 0.027308 12.14747 7.09495 8.59852 -0.017650 0.093951 0.027308 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----------------------------------------------------------------------------------- total drift: 0.218840 -0.000000 0.033057 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6263652356 eV energy without entropy= -647.6263652356 energy(sigma->0) = -647.62636524 d Force = 0.2946597E-02[ 0.265E-03, 0.563E-02] d Energy = 0.3081657E-02-0.135E-03 d Force =-0.1534716E+02[-0.153E+02,-0.154E+02] d Ewald =-0.1534711E+02-0.455E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3290920E-02 (-0.3749551E+00) number of electron 479.9999968 magnetization augmentation part 17.5286682 magnetization free energy = -0.640178961312E+03 energy without entropy= -0.640178961312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8019866E-02 (-0.8599868E-02) number of electron 479.9999968 magnetization augmentation part 17.5290078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8672 0.8672 free energy = -0.640186981178E+03 energy without entropy= -0.640186981178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3365529E-03 (-0.9475928E-04) number of electron 479.9999968 magnetization augmentation part 17.5294947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5978 1.0119 2.1838 free energy = -0.640186644625E+03 energy without entropy= -0.640186644625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.3488814E-04 (-0.1373524E-03) number of electron 479.9999968 magnetization augmentation part 17.5295452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3262 2.2296 0.9917 0.7573 free energy = -0.640186609737E+03 energy without entropy= -0.640186609737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1392097E-04 (-0.2444455E-04) number of electron 479.9999968 magnetization augmentation part 17.5295452 magnetization free energy = -0.640186623658E+03 energy without entropy= -0.640186623658E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1638 2 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----------------------------------------------------------------------------------- total drift: 0.195584 0.000000 -0.018971 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6324880729 eV energy without entropy= -647.6324880729 energy(sigma->0) = -647.63248807 d Force = 0.5958843E-02[ 0.450E-02, 0.742E-02] d Energy = 0.6122837E-02-0.164E-03 d Force =-0.1241651E+02[-0.124E+02,-0.125E+02] d Ewald =-0.1241650E+02-0.788E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006123 1 .order -0.005959 -0.007418 -0.004499 (g-gl).g = 0.313E-01 g.g = 0.305E-01 gl.gl = 0.280E-01 g(Force) = 0.305E-01 g(Stress)= 0.000E+00 ortho = 0.792E-03 gamma = 1.11833 trial = 0.23660 opt step = 0.60127 (harmonic = 0.60127) maximal distance =0.02243913 next E = -647.635791 (d E = -0.00943) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1674070E-01 (-0.8895869E+00) number of electron 480.0000002 magnetization augmentation part 17.5233210 magnetization free energy = -0.640169869033E+03 energy without entropy= -0.640169869033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1896022E-01 (-0.2029558E-01) number of electron 480.0000002 magnetization augmentation part 17.5242246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8617 0.8617 free energy = -0.640188829253E+03 energy without entropy= -0.640188829253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8415092E-03 (-0.2224706E-03) number of electron 480.0000002 magnetization augmentation part 17.5246563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6005 1.0111 2.1899 free energy = -0.640187987744E+03 energy without entropy= -0.640187987744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1449093E-03 (-0.3359800E-03) number of electron 480.0000002 magnetization augmentation part 17.5244548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 2.2300 0.9936 0.7288 free energy = -0.640187842835E+03 energy without entropy= -0.640187842835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2776048E-04 (-0.6077442E-04) number of electron 480.0000002 magnetization augmentation part 17.5244548 magnetization free energy = -0.640187870595E+03 energy without entropy= -0.640187870595E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1655 2 -40.1655 3 -39.3928 4 -39.3928 5 -38.6573 6 -38.6573 7 -42.4840 8 -42.4840 9 -43.4102 10 -43.4102 11 -42.3167 12 -42.3167 13 -97.3851 14 -97.3851 15 -97.6165 16 -97.6165 17 -96.1466 18 -96.1466 19 -97.6497 20 -97.6497 21 -96.3124 22 -96.3124 23 -97.4652 24 -97.4652 25 -96.3880 26 -96.3880 27 -97.4044 28 -97.4044 29 -97.4885 30 -97.4885 31 -78.7279 32 -78.7279 33 -78.8819 34 -78.8819 35 -78.8030 36 -78.8030 37 -78.3902 38 -78.3902 39 -79.4898 40 -79.4898 41 -77.9796 42 -77.9796 43 -80.1842 44 -80.1842 45 -79.2558 46 -79.2558 47 -79.4825 48 -79.4825 49 -78.2489 50 -78.2489 51 -79.9257 52 -79.9257 53 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-0.026413 0.034806 0.001019 6.72818 5.53579 2.98727 0.093290 0.045545 0.032035 14.78768 4.01521 2.98727 0.093290 -0.045545 0.032035 6.75883 8.95955 14.21075 0.015281 -0.010818 -0.022228 14.81833 0.59145 14.21075 0.015281 0.010818 -0.022228 12.22890 3.39766 4.71316 0.042440 -0.034179 -0.007939 4.16940 6.15334 4.71316 0.042440 0.034179 -0.007939 12.26038 1.40552 12.57498 -0.006534 0.039526 -0.032371 4.20088 8.14548 12.57498 -0.006534 -0.039526 -0.032371 4.18412 6.56064 12.68865 -0.010640 0.005878 -0.043894 12.24362 2.99036 12.68865 -0.010640 -0.005878 -0.043894 4.14269 7.69540 4.45089 0.012218 0.033088 -0.007887 12.20219 1.85560 4.45089 0.012218 -0.033088 -0.007887 6.35463 5.26061 14.00595 -0.005377 0.007899 -0.015506 14.41413 4.29039 14.00595 -0.005377 -0.007899 -0.015506 7.23321 8.91692 3.12662 0.084547 0.023006 -0.080247 15.29271 0.63408 3.12662 0.084547 -0.023006 -0.080247 6.77963 4.41027 12.75756 -0.001817 0.020875 -0.002103 14.83913 5.14073 12.75756 -0.001817 -0.020875 -0.002103 6.86628 0.40890 4.24027 0.015992 -0.037639 -0.057605 14.92578 9.14210 4.24027 0.015992 0.037639 -0.057605 5.50338 6.49253 9.85758 -0.007119 0.007041 0.007090 13.56288 3.05847 9.85758 -0.007119 -0.007041 0.007090 5.43882 7.95590 7.32120 0.001468 0.008995 -0.001235 13.49832 1.59510 7.32120 0.001468 -0.008995 -0.001235 6.90419 5.73717 9.81294 0.011684 -0.005471 0.001561 14.96369 3.81383 9.81294 0.011684 0.005471 0.001561 6.87054 8.68544 7.37006 -0.061493 -0.049987 -0.059063 14.93004 0.86556 7.37006 -0.061493 0.049987 -0.059063 9.37333 6.19987 12.10602 0.004774 -0.009154 -0.002810 1.31383 3.35113 12.10602 0.004774 0.009154 -0.002810 9.30615 8.27071 5.24177 -0.000570 0.021631 0.031971 1.24665 1.28029 5.24177 -0.000570 -0.021631 0.031971 9.34255 6.71118 5.59655 -0.061678 0.059802 -0.003227 1.28305 2.83982 5.59655 -0.061678 -0.059802 -0.003227 9.43896 7.76579 11.87157 0.001268 -0.008485 0.001995 1.37946 1.78521 11.87157 0.001268 0.008485 0.001995 7.23002 5.17220 6.84917 -0.012259 -0.012224 0.027102 15.28952 4.37880 6.84917 -0.012259 0.012224 0.027102 7.21642 9.13127 10.41294 0.008359 -0.002815 -0.026130 15.27592 0.41973 10.41294 0.008359 0.002815 -0.026130 6.77479 4.49745 5.49060 0.007957 -0.008920 0.017520 14.83429 5.05355 5.49060 0.007957 0.008920 0.017520 6.66012 0.39568 11.63998 0.014981 0.004043 -0.019876 14.71962 9.15532 11.63998 0.014981 -0.004043 -0.019876 ----------------------------------------------------------------------------------- total drift: 0.176269 0.000000 0.007571 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6364900617 eV energy without entropy= -647.6364900617 energy(sigma->0) = -647.63649006 d Force = 0.3677022E-02[ 0.419E-03, 0.693E-02] d Energy = 0.4001989E-02-0.325E-03 d Force =-0.1900026E+02[-0.189E+02,-0.191E+02] d Ewald =-0.1900023E+02-0.311E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2574740E-02 (-0.2631575E+00) number of electron 480.0000009 magnetization augmentation part 17.5245604 magnetization free energy = -0.640185268095E+03 energy without entropy= -0.640185268095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5628104E-02 (-0.6155184E-02) number of electron 480.0000009 magnetization augmentation part 17.5248967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8792 0.8792 free energy = -0.640190896198E+03 energy without entropy= -0.640190896198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2420909E-03 (-0.7673216E-04) number of electron 480.0000009 magnetization augmentation part 17.5252899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5614 1.0228 2.1000 free energy = -0.640190654107E+03 energy without entropy= -0.640190654107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1976058E-04 (-0.9129244E-04) number of electron 480.0000009 magnetization augmentation part 17.5252899 magnetization free energy = -0.640190634347E+03 energy without entropy= -0.640190634347E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1662 2 -40.1662 3 -39.3955 4 -39.3955 5 -38.6580 6 -38.6580 7 -42.4897 8 -42.4897 9 -43.4199 10 -43.4199 11 -42.3196 12 -42.3196 13 -97.3882 14 -97.3882 15 -97.6188 16 -97.6188 17 -96.1480 18 -96.1480 19 -97.6495 20 -97.6495 21 -96.3151 22 -96.3151 23 -97.4646 24 -97.4646 25 -96.3877 26 -96.3877 27 -97.4035 28 -97.4035 29 -97.4933 30 -97.4933 31 -78.7309 32 -78.7309 33 -78.8869 34 -78.8869 35 -78.8036 36 -78.8036 37 -78.3998 38 -78.3998 39 -79.4913 40 -79.4913 41 -77.9801 42 -77.9801 43 -80.1852 44 -80.1852 45 -79.2500 46 -79.2500 47 -79.4903 48 -79.4903 49 -78.2495 50 -78.2495 51 -79.9319 52 -79.9319 53 -78.5722 54 -78.5722 55 -79.2095 56 -79.2095 57 -78.6165 58 -78.6165 59 -79.4817 60 -79.4817 61 -78.1686 62 -78.1686 63 -79.2184 64 -79.2184 65 -78.3172 66 -78.3172 67 -42.2270 68 -42.2270 69 -42.1661 70 -42.1661 71 -42.3462 72 -42.3462 73 -42.3891 74 -42.3891 75 -42.4160 76 -42.4160 77 -41.4559 78 -41.4559 79 -42.2293 80 -42.2293 81 -42.0606 82 -42.0606 83 -41.0851 84 -41.0851 85 -42.9108 86 -42.9108 87 -41.2527 88 -41.2527 89 -43.2021 90 -43.2021 91 -42.9188 92 -42.9188 93 -43.7164 94 -43.7164 95 -44.0332 96 -44.0332 97 -43.0984 98 -43.0984 99 -42.9381 100 -42.9381 101 -41.6050 102 -41.6050 103 -41.5221 104 -41.5221 105 -42.8146 106 -42.8146 107 -42.6371 108 -42.6371 109 -43.8944 110 -43.8944 111 -41.6318 112 -41.6318 113 -43.1060 114 -43.1060 115 -42.2308 116 -42.2308 117 -42.4122 118 -42.4122 119 -42.1301 120 -42.1301 121 -42.4198 122 -42.4198 123 -41.4424 124 -41.4424 125 -42.8841 126 -42.8841 127 -43.0395 128 -43.0395 129 -41.4964 130 -41.4964 131 -42.4818 132 -42.4818 133 -41.9731 134 -41.9731 135 -42.7024 136 -42.7024 137 -41.5932 138 -41.5932 E-fermi : -3.5078 XC(G=0): -3.6857 alpha+bet : -2.6498 Fermi energy: -3.5077976824 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8880 2.00000 2 -32.8880 2.00000 3 -32.1117 2.00000 4 -32.1117 2.00000 5 -31.3754 2.00000 6 -31.3754 2.00000 7 -24.8730 2.00000 8 -24.8729 2.00000 9 -24.5431 2.00000 10 -24.5430 2.00000 11 -24.1682 2.00000 12 -24.1664 2.00000 13 -24.0819 2.00000 14 -24.0810 2.00000 15 -24.0659 2.00000 16 -24.0641 2.00000 17 -23.9369 2.00000 18 -23.9369 2.00000 19 -23.7807 2.00000 20 -23.7800 2.00000 21 -23.7157 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2.00000 221 -4.8389 2.00000 222 -4.8362 2.00000 223 -4.2958 2.00000 224 -4.2928 2.00000 225 -4.2563 2.00000 226 -4.2234 2.00000 227 -4.1487 2.00000 228 -4.0796 2.00000 229 -4.0535 2.00000 230 -4.0477 2.00000 231 -4.0194 2.00000 232 -4.0104 2.00000 233 -3.9922 2.00000 234 -3.9846 2.00000 235 -3.9504 2.00000 236 -3.8766 2.00000 237 -3.8261 2.00000 238 -3.8035 2.00000 239 -3.7741 2.00000 240 -3.7732 2.00000 241 -0.2128 0.00000 242 0.3289 0.00000 243 0.7254 0.00000 244 0.8932 0.00000 245 1.2797 0.00000 246 1.3200 0.00000 247 1.4680 0.00000 248 1.5427 0.00000 249 1.6932 0.00000 250 1.7122 0.00000 251 1.7640 0.00000 252 1.9483 0.00000 253 2.0985 0.00000 254 2.1256 0.00000 255 2.1696 0.00000 256 2.1956 0.00000 257 2.2142 0.00000 258 2.3761 0.00000 259 2.4046 0.00000 260 2.4926 0.00000 261 2.5196 0.00000 262 2.6382 0.00000 263 2.6569 0.00000 264 2.6882 0.00000 265 2.7305 0.00000 266 2.7364 0.00000 267 2.8149 0.00000 268 2.8410 0.00000 269 2.8983 0.00000 270 2.9757 0.00000 271 3.0414 0.00000 272 3.0458 0.00000 273 3.0539 0.00000 274 3.0988 0.00000 275 3.1287 0.00000 276 3.1675 0.00000 277 3.2201 0.00000 278 3.2337 0.00000 279 3.2915 0.00000 280 3.3235 0.00000 281 3.3936 0.00000 282 3.4138 0.00000 283 3.4247 0.00000 284 3.4354 0.00000 285 3.4740 0.00000 286 3.4926 0.00000 287 3.4968 0.00000 288 3.5461 0.00000 289 3.5799 0.00000 290 3.6115 0.00000 291 3.6277 0.00000 292 3.6425 0.00000 293 3.6617 0.00000 294 3.7093 0.00000 295 3.7522 0.00000 296 3.8023 0.00000 297 3.8317 0.00000 298 3.8433 0.00000 299 3.8805 0.00000 300 3.9108 0.00000 301 3.9608 0.00000 302 4.0021 0.00000 303 4.0393 0.00000 304 4.0483 0.00000 305 4.0703 0.00000 306 4.0755 0.00000 307 4.1083 0.00000 308 4.1199 0.00000 309 4.1236 0.00000 310 4.1503 0.00000 311 4.1746 0.00000 312 4.1838 0.00000 313 4.1929 0.00000 314 4.2511 0.00000 315 4.2590 0.00000 316 4.2960 0.00000 317 4.3436 0.00000 318 4.3677 0.00000 319 4.3730 0.00000 320 4.4262 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 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7.10928 8.40233 -0.006703 -0.016297 -0.011532 6.16460 2.31833 8.32107 -0.006907 -0.012376 -0.017905 14.22410 7.23267 8.32107 -0.006907 0.012376 -0.017905 4.09882 4.22893 7.53405 -0.000456 -0.017080 0.039705 12.15832 5.32207 7.53405 -0.000456 0.017080 0.039705 4.06440 0.61856 9.50463 0.000101 -0.012657 -0.023988 12.12390 8.93244 9.50463 0.000101 0.012657 -0.023988 4.23911 1.49922 6.60490 0.012475 -0.049672 0.011455 12.29861 8.05178 6.60490 0.012475 0.049672 0.011455 4.38468 3.40800 10.34549 -0.014698 0.000092 -0.005926 12.44418 6.14300 10.34549 -0.014698 -0.000092 -0.005926 7.38020 6.19377 3.29807 -0.029713 0.005913 -0.007695 15.43970 3.35723 3.29807 -0.029713 -0.005913 -0.007695 7.28797 8.16802 14.01461 0.049168 0.018107 0.008725 15.34747 1.38298 14.01461 0.049168 -0.018107 0.008725 4.75787 6.91893 4.50772 -0.019393 -0.024340 -0.013116 12.81737 2.63207 4.50772 -0.019393 0.024340 -0.013116 4.78564 7.35385 12.68649 -0.009253 -0.007434 0.046116 12.84514 2.19715 12.68649 -0.009253 0.007434 0.046116 6.75666 9.00971 3.96479 -0.014568 -0.033989 -0.042653 14.81616 0.54129 3.96479 -0.014568 0.033989 -0.042653 6.79051 5.33242 13.14221 -0.016095 0.006891 0.006867 14.85001 4.21858 13.14221 -0.016095 -0.006891 0.006867 6.17366 8.32019 6.75271 -0.008628 -0.041219 0.013805 14.23316 1.23081 6.75271 -0.008628 0.041219 0.013805 6.34132 6.34639 10.34449 0.024654 -0.009568 -0.025344 14.40082 3.20461 10.34449 0.024654 0.009568 -0.025344 8.74664 7.47341 5.41560 0.009200 -0.002491 -0.006477 0.68714 2.07759 5.41560 0.009200 0.002491 -0.006477 8.82162 6.98740 11.86321 -0.004971 -0.017272 0.023102 0.76212 2.56360 11.86321 -0.004971 0.017272 0.023102 6.82143 5.36478 5.96664 -0.007432 0.014995 -0.003041 14.88093 4.18622 5.96664 -0.007432 -0.014995 -0.003041 6.77221 9.02654 11.28049 0.012745 -0.012421 0.013382 14.83171 0.52446 11.28049 0.012745 0.012421 0.013382 9.53903 6.31483 8.53578 0.000766 -0.020946 0.009638 1.47953 3.23617 8.53578 0.000766 0.020946 0.009638 9.54916 7.90085 8.59094 0.009005 0.012767 0.005607 1.48966 1.65015 8.59094 0.009005 -0.012767 0.005607 6.71661 3.12282 8.48071 0.000676 0.019370 -0.004284 14.77611 6.42818 8.48071 0.000676 -0.019370 -0.004284 6.70976 1.55959 8.63952 -0.013443 -0.007757 -0.002749 14.76926 7.99141 8.63952 -0.013443 0.007757 -0.002749 11.63033 5.24940 6.70605 -0.007408 -0.027218 0.009085 3.57083 4.30160 6.70605 -0.007408 0.027218 0.009085 11.73645 9.00743 10.42440 -0.005987 0.001989 0.018349 3.67695 0.54357 10.42440 -0.005987 -0.001989 0.018349 4.06100 5.12412 7.95220 -0.002428 -0.031963 -0.023091 12.12050 4.42688 7.95220 -0.002428 0.031963 -0.023091 3.99438 9.26536 9.12386 0.005101 0.009825 -0.015183 12.05388 0.28564 9.12386 0.005101 -0.009825 -0.015183 11.84266 5.63152 10.96202 0.024381 0.021249 -0.032258 3.78316 3.91948 10.96202 0.024381 -0.021249 -0.032258 11.79893 8.84127 6.28257 -0.005873 -0.011548 0.006602 3.73943 0.70973 6.28257 -0.005873 0.011548 0.006602 5.12631 3.07401 10.92075 -0.012539 0.006425 0.003597 13.18581 6.47699 10.92075 -0.012539 -0.006425 0.003597 5.19006 1.27409 6.55214 -0.051196 -0.004004 0.017808 13.24956 8.27691 6.55214 -0.051196 0.004004 0.017808 0.15503 1.07899 13.94542 -0.015709 0.014137 -0.038665 8.21453 8.47201 13.94542 -0.015709 -0.014137 -0.038665 0.10709 3.87758 3.56806 0.039823 0.019303 0.017534 8.16659 5.67342 3.56806 0.039823 -0.019303 0.017534 6.73203 5.53410 2.99076 0.056241 -0.006465 0.011356 14.79153 4.01690 2.99076 0.056241 0.006465 0.011356 6.76149 8.96370 14.20848 -0.011328 0.006548 -0.018026 14.82099 0.58730 14.20848 -0.011328 -0.006548 -0.018026 12.22972 3.39869 4.71255 0.021214 -0.000815 0.001103 4.17022 6.15231 4.71255 0.021214 0.000815 0.001103 12.26051 1.40470 12.57621 -0.016034 0.020078 -0.034313 4.20101 8.14630 12.57621 -0.016034 -0.020078 -0.034313 4.18489 6.56218 12.68928 -0.006078 0.010327 -0.043818 12.24439 2.98882 12.68928 -0.006078 -0.010327 -0.043818 4.14298 7.69331 4.44950 0.015943 0.031891 -0.007784 12.20248 1.85769 4.44950 0.015943 -0.031891 -0.007784 6.35266 5.26224 14.00530 -0.002180 0.006301 -0.022337 14.41216 4.28876 14.00530 -0.002180 -0.006301 -0.022337 7.24076 8.91564 3.12652 0.005134 0.037974 0.058031 15.30026 0.63536 3.12652 0.005134 -0.037974 0.058031 6.78070 4.41229 12.75768 -0.003865 -0.003093 -0.008443 14.84020 5.13871 12.75768 -0.003865 0.003093 -0.008443 6.86768 0.40707 4.23965 0.023469 0.027376 -0.035281 14.92718 9.14393 4.23965 0.023469 -0.027376 -0.035281 5.50256 6.49101 9.85746 -0.014104 0.014259 0.012461 13.56206 3.05999 9.85746 -0.014104 -0.014259 0.012461 5.43539 7.95954 7.31920 0.020083 0.016877 -0.008520 13.49489 1.59146 7.31920 0.020083 -0.016877 -0.008520 6.90272 5.73701 9.81385 0.017359 -0.005039 0.007762 14.96222 3.81399 9.81385 0.017359 0.005039 0.007762 6.86652 8.68893 7.36787 -0.005445 -0.023783 -0.006071 14.92602 0.86207 7.36787 -0.005445 0.023783 -0.006071 9.37351 6.19881 12.10443 -0.002478 0.003829 -0.005893 1.31401 3.35219 12.10443 -0.002478 -0.003829 -0.005893 9.30449 8.27202 5.24504 -0.001117 0.006507 0.034888 1.24499 1.27898 5.24504 -0.001117 -0.006507 0.034888 9.34156 6.71317 5.60086 -0.011925 0.006737 0.010400 1.28206 2.83783 5.60086 -0.011925 -0.006737 0.010400 9.43838 7.76545 11.87039 -0.002728 -0.016488 0.003203 1.37888 1.78555 11.87039 -0.002728 0.016488 0.003203 7.22925 5.17326 6.85315 -0.018297 -0.018227 0.006067 15.28875 4.37774 6.85315 -0.018297 0.018227 0.006067 7.21565 9.13184 10.41031 0.008128 -0.004118 -0.022962 15.27515 0.41916 10.41031 0.008128 0.004118 -0.022962 6.77266 4.49741 5.49278 0.014522 0.026268 0.047003 14.83216 5.05359 5.49278 0.014522 -0.026268 0.047003 6.66022 0.39650 11.63725 0.013800 0.007642 -0.013497 14.71972 9.15450 11.63725 0.013800 -0.007642 -0.013497 ----------------------------------------------------------------------------------- total drift: 0.182247 0.000000 -0.045388 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6410771704 eV energy without entropy= -647.6410771704 energy(sigma->0) = -647.64107717 d Force = 0.3899052E-02[ 0.102E-02, 0.677E-02] d Energy = 0.4587109E-02-0.688E-03 d Force =-0.1299349E+02[-0.130E+02,-0.130E+02] d Ewald =-0.1299348E+02-0.978E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004587 1 .order -0.003899 -0.006775 -0.001023 (g-gl).g = 0.195E-01 g.g = 0.212E-01 gl.gl = 0.305E-01 g(Force) = 0.212E-01 g(Stress)= 0.000E+00 ortho = 0.115E-02 gamma = 0.63877 trial = 0.30954 opt step = 0.34032 (harmonic = 0.36460) maximal distance =0.00829706 next E = -647.641129 (d E = -0.00464) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6153287E-04 (-0.2740447E-02) number of electron 480.0000009 magnetization augmentation part 17.5254696 magnetization free energy = -0.640190592575E+03 energy without entropy= -0.640190592575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6440097E-04 (-0.6974313E-04) number of electron 480.0000009 magnetization augmentation part 17.5254696 magnetization free energy = -0.640190656976E+03 energy without entropy= -0.640190656976E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1664 2 -40.1664 3 -39.3961 4 -39.3961 5 -38.6584 6 -38.6584 7 -42.4906 8 -42.4906 9 -43.4212 10 -43.4212 11 -42.3199 12 -42.3199 13 -97.3889 14 -97.3889 15 -97.6195 16 -97.6195 17 -96.1481 18 -96.1481 19 -97.6501 20 -97.6501 21 -96.3161 22 -96.3161 23 -97.4652 24 -97.4652 25 -96.3877 26 -96.3877 27 -97.4040 28 -97.4040 29 -97.4941 30 -97.4941 31 -78.7337 32 -78.7337 33 -78.8887 34 -78.8887 35 -78.8033 36 -78.8033 37 -78.4004 38 -78.4004 39 -79.4888 40 -79.4888 41 -77.9795 42 -77.9795 43 -80.1792 44 -80.1792 45 -79.2443 46 -79.2443 47 -79.4933 48 -79.4933 49 -78.2508 50 -78.2508 51 -79.9330 52 -79.9330 53 -78.5751 54 -78.5751 55 -79.2182 56 -79.2182 57 -78.6206 58 -78.6206 59 -79.4854 60 -79.4854 61 -78.1707 62 -78.1707 63 -79.2159 64 -79.2159 65 -78.3136 66 -78.3136 67 -42.2254 68 -42.2254 69 -42.1682 70 -42.1682 71 -42.3477 72 -42.3477 73 -42.3909 74 -42.3909 75 -42.4148 76 -42.4148 77 -41.4569 78 -41.4569 79 -42.2316 80 -42.2316 81 -42.0622 82 -42.0622 83 -41.0863 84 -41.0863 85 -42.9124 86 -42.9124 87 -41.2540 88 -41.2540 89 -43.2000 90 -43.2000 91 -42.9154 92 -42.9154 93 -43.7215 94 -43.7215 95 -44.0337 96 -44.0337 97 -43.0986 98 -43.0986 99 -42.9413 100 -42.9413 101 -41.6066 102 -41.6066 103 -41.5215 104 -41.5215 105 -42.8150 106 -42.8150 107 -42.6375 108 -42.6375 109 -43.8917 110 -43.8917 111 -41.6329 112 -41.6329 113 -43.1093 114 -43.1093 115 -42.2326 116 -42.2326 117 -42.4130 118 -42.4130 119 -42.1308 120 -42.1308 121 -42.4246 122 -42.4246 123 -41.4426 124 -41.4426 125 -42.8845 126 -42.8845 127 -43.0435 128 -43.0435 129 -41.4963 130 -41.4963 131 -42.4825 132 -42.4825 133 -41.9740 134 -41.9740 135 -42.7004 136 -42.7004 137 -41.5931 138 -41.5931 E-fermi : -3.5077 XC(G=0): -3.6851 alpha+bet : -2.6498 Fermi energy: -3.5077438987 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8882 2.00000 2 -32.8882 2.00000 3 -32.1123 2.00000 4 -32.1123 2.00000 5 -31.3758 2.00000 6 -31.3758 2.00000 7 -24.8721 2.00000 8 -24.8720 2.00000 9 -24.5435 2.00000 10 -24.5434 2.00000 11 -24.1670 2.00000 12 -24.1651 2.00000 13 -24.0845 2.00000 14 -24.0834 2.00000 15 -24.0685 2.00000 16 -24.0668 2.00000 17 -23.9334 2.00000 18 -23.9334 2.00000 19 -23.7799 2.00000 20 -23.7792 2.00000 21 -23.7204 2.00000 22 -23.7203 2.00000 23 -23.5408 2.00000 24 -23.5394 2.00000 25 -23.4535 2.00000 26 -23.4515 2.00000 27 -23.3137 2.00000 28 -23.3133 2.00000 29 -23.2788 2.00000 30 -23.2781 2.00000 31 -23.1728 2.00000 32 -23.1727 2.00000 33 -22.9865 2.00000 34 -22.9859 2.00000 35 -22.9293 2.00000 36 -22.9288 2.00000 37 -22.7778 2.00000 38 -22.7764 2.00000 39 -22.6978 2.00000 40 -22.6969 2.00000 41 -22.5024 2.00000 42 -22.5022 2.00000 43 -17.2862 2.00000 44 -17.2852 2.00000 45 -17.2379 2.00000 46 -17.2220 2.00000 47 -17.1248 2.00000 48 -17.1198 2.00000 49 -17.0755 2.00000 50 -17.0612 2.00000 51 -17.0289 2.00000 52 -17.0097 2.00000 53 -16.9776 2.00000 54 -16.9557 2.00000 55 -16.4108 2.00000 56 -16.4101 2.00000 57 -16.2875 2.00000 58 -16.2874 2.00000 59 -16.2396 2.00000 60 -16.2345 2.00000 61 -15.9912 2.00000 62 -15.9909 2.00000 63 -15.8956 2.00000 64 -15.8943 2.00000 65 -15.7542 2.00000 66 -15.7533 2.00000 67 -15.5998 2.00000 68 -15.5976 2.00000 69 -15.5686 2.00000 70 -15.5683 2.00000 71 -15.5515 2.00000 72 -15.5493 2.00000 73 -14.8534 2.00000 74 -14.8526 2.00000 75 -14.8292 2.00000 76 -14.8284 2.00000 77 -14.7909 2.00000 78 -14.7909 2.00000 79 -12.6060 2.00000 80 -12.6005 2.00000 81 -12.3750 2.00000 82 -12.3749 2.00000 83 -12.0810 2.00000 84 -12.0785 2.00000 85 -12.0400 2.00000 86 -12.0315 2.00000 87 -11.8529 2.00000 88 -11.8181 2.00000 89 -11.6942 2.00000 90 -11.6911 2.00000 91 -11.6549 2.00000 92 -11.6460 2.00000 93 -11.6274 2.00000 94 -11.6157 2.00000 95 -11.4508 2.00000 96 -11.4471 2.00000 97 -11.3203 2.00000 98 -11.2936 2.00000 99 -11.2390 2.00000 100 -11.2327 2.00000 101 -11.1749 2.00000 102 -11.1590 2.00000 103 -11.0362 2.00000 104 -11.0340 2.00000 105 -10.8504 2.00000 106 -10.8249 2.00000 107 -10.8144 2.00000 108 -10.8039 2.00000 109 -10.7220 2.00000 110 -10.6174 2.00000 111 -10.4920 2.00000 112 -10.4255 2.00000 113 -10.3328 2.00000 114 -10.3311 2.00000 115 -10.2524 2.00000 116 -10.2137 2.00000 117 -9.5297 2.00000 118 -9.4715 2.00000 119 -9.2723 2.00000 120 -9.2693 2.00000 121 -9.2581 2.00000 122 -9.2336 2.00000 123 -9.2264 2.00000 124 -9.1694 2.00000 125 -9.1663 2.00000 126 -9.0983 2.00000 127 -8.7590 2.00000 128 -8.6720 2.00000 129 -8.6618 2.00000 130 -8.6609 2.00000 131 -8.6287 2.00000 132 -8.5201 2.00000 133 -8.4579 2.00000 134 -8.4185 2.00000 135 -8.3907 2.00000 136 -8.3888 2.00000 137 -8.3614 2.00000 138 -8.3112 2.00000 139 -8.1779 2.00000 140 -8.1763 2.00000 141 -8.0746 2.00000 142 -7.9797 2.00000 143 -7.9315 2.00000 144 -7.8540 2.00000 145 -7.8395 2.00000 146 -7.8102 2.00000 147 -7.7474 2.00000 148 -7.7469 2.00000 149 -7.6250 2.00000 150 -7.4891 2.00000 151 -7.2062 2.00000 152 -7.1906 2.00000 153 -6.8487 2.00000 154 -6.8315 2.00000 155 -6.6330 2.00000 156 -6.6166 2.00000 157 -6.5076 2.00000 158 -6.4912 2.00000 159 -6.4581 2.00000 160 -6.4519 2.00000 161 -6.2723 2.00000 162 -6.2419 2.00000 163 -6.2101 2.00000 164 -6.2055 2.00000 165 -6.1994 2.00000 166 -6.1416 2.00000 167 -6.0335 2.00000 168 -6.0205 2.00000 169 -5.8568 2.00000 170 -5.8401 2.00000 171 -5.7564 2.00000 172 -5.7417 2.00000 173 -5.7071 2.00000 174 -5.6590 2.00000 175 -5.6200 2.00000 176 -5.5647 2.00000 177 -5.5461 2.00000 178 -5.5313 2.00000 179 -5.4969 2.00000 180 -5.4866 2.00000 181 -5.4554 2.00000 182 -5.4490 2.00000 183 -5.4326 2.00000 184 -5.4279 2.00000 185 -5.4101 2.00000 186 -5.3986 2.00000 187 -5.3838 2.00000 188 -5.3661 2.00000 189 -5.3524 2.00000 190 -5.3324 2.00000 191 -5.3213 2.00000 192 -5.3213 2.00000 193 -5.3003 2.00000 194 -5.2696 2.00000 195 -5.2613 2.00000 196 -5.2580 2.00000 197 -5.2436 2.00000 198 -5.2295 2.00000 199 -5.2269 2.00000 200 -5.2121 2.00000 201 -5.2082 2.00000 202 -5.1952 2.00000 203 -5.1594 2.00000 204 -5.1390 2.00000 205 -5.1111 2.00000 206 -5.1010 2.00000 207 -5.0952 2.00000 208 -5.0703 2.00000 209 -5.0590 2.00000 210 -5.0367 2.00000 211 -5.0243 2.00000 212 -5.0234 2.00000 213 -5.0224 2.00000 214 -5.0163 2.00000 215 -4.9975 2.00000 216 -4.9928 2.00000 217 -4.9857 2.00000 218 -4.9790 2.00000 219 -4.9291 2.00000 220 -4.9131 2.00000 221 -4.8395 2.00000 222 -4.8367 2.00000 223 -4.2959 2.00000 224 -4.2929 2.00000 225 -4.2568 2.00000 226 -4.2239 2.00000 227 -4.1491 2.00000 228 -4.0799 2.00000 229 -4.0538 2.00000 230 -4.0483 2.00000 231 -4.0197 2.00000 232 -4.0111 2.00000 233 -3.9925 2.00000 234 -3.9849 2.00000 235 -3.9510 2.00000 236 -3.8772 2.00000 237 -3.8264 2.00000 238 -3.8037 2.00000 239 -3.7743 2.00000 240 -3.7735 2.00000 241 -0.2134 0.00000 242 0.3286 0.00000 243 0.7244 0.00000 244 0.8925 0.00000 245 1.2791 0.00000 246 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10.75195 -0.008841 0.013007 0.010226 9.49606 2.36926 10.75195 -0.008841 -0.013007 0.010226 4.08722 2.44875 8.59973 -0.004092 -0.005342 0.010243 12.14672 7.10225 8.59973 -0.004092 0.005342 0.010243 6.71858 7.22975 5.11455 0.011769 -0.003122 0.007110 14.77808 2.32125 5.11455 0.011769 0.003122 0.007110 6.77934 7.17101 12.17085 0.006686 -0.022699 -0.001818 14.83884 2.37999 12.17085 0.006686 0.022699 -0.001818 11.88617 2.34890 8.43157 0.024626 -0.009866 -0.009242 3.82667 7.20210 8.43157 0.024626 0.009866 -0.009242 2.60058 9.23690 4.63189 0.021923 0.063527 -0.001587 10.66008 0.31410 4.63189 0.021923 -0.063527 -0.001587 2.75844 4.96251 12.37171 -0.009477 0.007815 0.010789 10.81794 4.58849 12.37171 -0.009477 -0.007815 0.010789 2.43383 4.70436 4.84294 0.010525 -0.028387 -0.010263 10.49333 4.84664 4.84294 0.010525 0.028387 -0.010263 2.66666 0.10360 12.18589 -0.006631 0.007905 0.007457 10.72616 9.44740 12.18589 -0.006631 -0.007905 0.007457 6.93754 2.61069 4.36327 -0.003826 -0.013579 0.003454 14.99704 6.94031 4.36327 -0.003826 0.013579 0.003454 6.70785 2.42424 12.12627 -0.004081 0.008525 -0.011640 14.76735 7.12676 12.12627 -0.004081 -0.008525 -0.011640 0.24237 9.43456 8.55241 -0.015828 0.011934 0.009705 8.30187 0.11644 8.55241 -0.015828 -0.011934 0.009705 0.20437 4.98606 8.57754 -0.016910 -0.029385 -0.005784 8.26387 4.56494 8.57754 -0.016910 0.029385 -0.005784 2.04698 2.44169 8.40219 -0.006654 0.021764 -0.017207 10.10648 7.10931 8.40219 -0.006654 -0.021764 -0.017207 6.16461 2.31832 8.32101 -0.007409 -0.012801 -0.019916 14.22411 7.23268 8.32101 -0.007409 0.012801 -0.019916 4.09889 4.22892 7.53402 -0.000129 -0.021407 0.033707 12.15839 5.32208 7.53402 -0.000129 0.021407 0.033707 4.06432 0.61852 9.50467 -0.002138 -0.012785 -0.023210 12.12382 8.93248 9.50467 -0.002138 0.012785 -0.023210 4.23896 1.49898 6.60492 0.018387 -0.055260 0.013821 12.29846 8.05202 6.60492 0.018387 0.055260 0.013821 4.38471 3.40807 10.34556 -0.014885 0.000989 -0.008696 12.44421 6.14293 10.34556 -0.014885 -0.000989 -0.008696 7.38064 6.19337 3.29833 -0.020766 0.013957 -0.003776 15.44014 3.35763 3.29833 -0.020766 -0.013957 -0.003776 7.28797 8.16827 14.01455 0.056137 0.025562 0.007305 15.34747 1.38273 14.01455 0.056137 -0.025562 0.007305 4.75793 6.91873 4.50770 -0.017885 -0.025974 -0.014259 12.81743 2.63227 4.50770 -0.017885 0.025974 -0.014259 4.78570 7.35403 12.68658 -0.011381 -0.003011 0.046712 12.84520 2.19697 12.68658 -0.011381 0.003011 0.046712 6.75691 9.00967 3.96486 -0.001869 -0.045753 -0.057480 14.81641 0.54133 3.96486 -0.001869 0.045753 -0.057480 6.79054 5.33254 13.14224 -0.015280 0.013612 0.009392 14.85004 4.21846 13.14224 -0.015280 -0.013612 0.009392 6.17340 8.32069 6.75259 -0.016108 -0.027100 0.009792 14.23290 1.23031 6.75259 -0.016108 0.027100 0.009792 6.34118 6.34636 10.34460 0.022384 -0.009788 -0.024424 14.40068 3.20464 10.34460 0.022384 0.009788 -0.024424 8.74662 7.47349 5.41625 0.003417 0.008454 0.009020 0.68712 2.07751 5.41625 0.003417 -0.008454 0.009020 8.82160 6.98731 11.86298 -0.004203 -0.020862 0.015248 0.76210 2.56369 11.86298 -0.004203 0.020862 0.015248 6.82135 5.36483 5.96697 -0.010536 0.017283 0.001678 14.88085 4.18617 5.96697 -0.010536 -0.017283 0.001678 6.77227 9.02660 11.28031 0.015665 -0.010313 0.004498 14.83177 0.52440 11.28031 0.015665 0.010313 0.004498 9.53897 6.31474 8.53573 0.004726 -0.015719 0.008436 1.47947 3.23626 8.53573 0.004726 0.015719 0.008436 9.54919 7.90079 8.59064 0.006782 0.015966 0.006314 1.48969 1.65021 8.59064 0.006782 -0.015966 0.006314 6.71662 3.12272 8.48082 0.000976 0.020972 -0.004437 14.77612 6.42828 8.48082 0.000976 -0.020972 -0.004437 6.70973 1.55961 8.63943 -0.012527 -0.009489 -0.002348 14.76923 7.99139 8.63943 -0.012527 0.009489 -0.002348 11.63025 5.24955 6.70598 -0.005085 -0.027025 0.012473 3.57075 4.30145 6.70598 -0.005085 0.027025 0.012473 11.73629 9.00729 10.42441 -0.005961 0.003115 0.017759 3.67679 0.54371 10.42441 -0.005961 -0.003115 0.017759 4.06099 5.12404 7.95198 -0.002529 -0.027335 -0.020323 12.12049 4.42696 7.95198 -0.002529 0.027335 -0.020323 3.99423 9.26539 9.12379 0.004539 0.009068 -0.014560 12.05373 0.28561 9.12379 0.004539 -0.009068 -0.014560 11.84262 5.63146 10.96197 0.023833 0.020517 -0.030558 3.78312 3.91954 10.96197 0.023833 -0.020517 -0.030558 11.79872 8.84146 6.28257 -0.006394 -0.011253 0.006365 3.73922 0.70954 6.28257 -0.006394 0.011253 0.006365 5.12634 3.07403 10.92071 -0.011423 0.006312 0.005753 13.18584 6.47697 10.92071 -0.011423 -0.006312 0.005753 5.18999 1.27357 6.55216 -0.056422 -0.002826 0.017724 13.24949 8.27743 6.55216 -0.056422 0.002826 0.017724 0.15516 1.07863 13.94514 -0.020932 0.016067 -0.038118 8.21466 8.47237 13.94514 -0.020932 -0.016067 -0.038118 0.10724 3.87782 3.56880 0.046260 0.025486 0.018841 8.16674 5.67318 3.56880 0.046260 -0.025486 0.018841 6.73242 5.53393 2.99110 0.051323 -0.014584 0.008490 14.79192 4.01707 2.99110 0.051323 0.014584 0.008490 6.76176 8.96411 14.20825 -0.014683 0.010015 -0.017345 14.82126 0.58689 14.20825 -0.014683 -0.010015 -0.017345 12.22981 3.39879 4.71249 0.019361 0.001966 0.001642 4.17031 6.15221 4.71249 0.019361 -0.001966 0.001642 12.26052 1.40462 12.57633 -0.016936 0.018308 -0.034468 4.20102 8.14638 12.57633 -0.016936 -0.018308 -0.034468 4.18497 6.56234 12.68934 -0.005848 0.010647 -0.043752 12.24447 2.98866 12.68934 -0.005848 -0.010647 -0.043752 4.14301 7.69311 4.44936 0.016301 0.031559 -0.007886 12.20251 1.85789 4.44936 0.016301 -0.031559 -0.007886 6.35247 5.26240 14.00524 -0.001505 0.006635 -0.023784 14.41197 4.28860 14.00524 -0.001505 -0.006635 -0.023784 7.24151 8.91551 3.12651 -0.002920 0.039261 0.071347 15.30101 0.63549 3.12651 -0.002920 -0.039261 0.071347 6.78081 4.41249 12.75770 -0.004232 -0.005232 -0.009180 14.84031 5.13851 12.75770 -0.004232 0.005232 -0.009180 6.86782 0.40689 4.23959 0.024247 0.033731 -0.033181 14.92732 9.14411 4.23959 0.024247 -0.033731 -0.033181 5.50248 6.49086 9.85744 -0.014191 0.014934 0.013860 13.56198 3.06014 9.85744 -0.014191 -0.014934 0.013860 5.43505 7.95990 7.31901 0.022171 0.018676 -0.010261 13.49455 1.59110 7.31901 0.022171 -0.018676 -0.010261 6.90258 5.73699 9.81394 0.017356 -0.004723 0.008802 14.96208 3.81401 9.81394 0.017356 0.004723 0.008802 6.86611 8.68927 7.36766 -0.001288 -0.020868 -0.002078 14.92561 0.86173 7.36766 -0.001288 0.020868 -0.002078 9.37353 6.19871 12.10427 -0.003642 0.005227 -0.006739 1.31403 3.35229 12.10427 -0.003642 -0.005227 -0.006739 9.30433 8.27215 5.24537 -0.001520 0.004935 0.035738 1.24483 1.27885 5.24537 -0.001520 -0.004935 0.035738 9.34147 6.71337 5.60129 -0.007729 0.002092 0.011939 1.28197 2.83763 5.60129 -0.007729 -0.002092 0.011939 9.43832 7.76542 11.87028 -0.003526 -0.017448 0.002854 1.37882 1.78558 11.87028 -0.003526 0.017448 0.002854 7.22917 5.17336 6.85355 -0.019407 -0.018940 0.003732 15.28867 4.37764 6.85355 -0.019407 0.018940 0.003732 7.21557 9.13190 10.41005 0.007996 -0.003850 -0.022638 15.27507 0.41910 10.41005 0.007996 0.003850 -0.022638 6.77245 4.49741 5.49300 0.014956 0.028860 0.049619 14.83195 5.05359 5.49300 0.014956 -0.028860 0.049619 6.66024 0.39658 11.63698 0.013596 0.008815 -0.013100 14.71974 9.15442 11.63698 0.013596 -0.008815 -0.013100 ----------------------------------------------------------------------------------- total drift: 0.212161 0.000000 -0.032155 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6412814736 eV energy without entropy= -647.6412814736 energy(sigma->0) = -647.64128147 d Force = 0.1281359E-03[ 0.155E-03, 0.102E-03] d Energy = 0.2043032E-03-0.762E-04 d Force =-0.1290282E+01[-0.129E+01,-0.129E+01] d Ewald =-0.1290282E+01 0.758E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2760735E-03 (-0.1032055E-01) number of electron 480.0000010 magnetization augmentation part 17.5254871 magnetization free energy = -0.640190316501E+03 energy without entropy= -0.640190316501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2159905E-03 (-0.2304019E-03) number of electron 480.0000010 magnetization augmentation part 17.5255144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9366 0.9366 free energy = -0.640190532492E+03 energy without entropy= -0.640190532492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.5595590E-05 (-0.2874864E-05) number of electron 480.0000010 magnetization augmentation part 17.5255144 magnetization free energy = -0.640190526896E+03 energy without entropy= -0.640190526896E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1668 2 -40.1668 3 -39.3970 4 -39.3970 5 -38.6588 6 -38.6588 7 -42.4921 8 -42.4921 9 -43.4236 10 -43.4236 11 -42.3205 12 -42.3205 13 -97.3900 14 -97.3900 15 -97.6203 16 -97.6203 17 -96.1485 18 -96.1485 19 -97.6507 20 -97.6507 21 -96.3168 22 -96.3168 23 -97.4653 24 -97.4653 25 -96.3878 26 -96.3878 27 -97.4043 28 -97.4043 29 -97.4954 30 -97.4954 31 -78.7346 32 -78.7346 33 -78.8897 34 -78.8897 35 -78.8039 36 -78.8039 37 -78.4027 38 -78.4027 39 -79.4902 40 -79.4902 41 -77.9798 42 -77.9798 43 -80.1798 44 -80.1798 45 -79.2438 46 -79.2438 47 -79.4950 48 -79.4950 49 -78.2508 50 -78.2508 51 -79.9357 52 -79.9357 53 -78.5754 54 -78.5754 55 -79.2192 56 -79.2192 57 -78.6224 58 -78.6224 59 -79.4862 60 -79.4862 61 -78.1713 62 -78.1713 63 -79.2170 64 -79.2170 65 -78.3147 66 -78.3147 67 -42.2225 68 -42.2225 69 -42.1715 70 -42.1715 71 -42.3502 72 -42.3502 73 -42.3933 74 -42.3933 75 -42.4131 76 -42.4131 77 -41.4591 78 -41.4591 79 -42.2354 80 -42.2354 81 -42.0647 82 -42.0647 83 -41.0875 84 -41.0875 85 -42.9132 86 -42.9132 87 -41.2554 88 -41.2554 89 -43.1972 90 -43.1972 91 -42.9098 92 -42.9098 93 -43.7260 94 -43.7260 95 -44.0370 96 -44.0370 97 -43.0983 98 -43.0983 99 -42.9454 100 -42.9454 101 -41.6083 102 -41.6083 103 -41.5217 104 -41.5217 105 -42.8163 106 -42.8163 107 -42.6378 108 -42.6378 109 -43.8859 110 -43.8859 111 -41.6351 112 -41.6351 113 -43.1152 114 -43.1152 115 -42.2347 116 -42.2347 117 -42.4136 118 -42.4136 119 -42.1326 120 -42.1326 121 -42.4312 122 -42.4312 123 -41.4422 124 -41.4422 125 -42.8856 126 -42.8856 127 -43.0490 128 -43.0490 129 -41.4966 130 -41.4966 131 -42.4823 132 -42.4823 133 -41.9743 134 -41.9743 135 -42.6982 136 -42.6982 137 -41.5939 138 -41.5939 E-fermi : -3.5076 XC(G=0): -3.6844 alpha+bet : -2.6498 Fermi energy: -3.5076209675 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8886 2.00000 2 -32.8886 2.00000 3 -32.1132 2.00000 4 -32.1132 2.00000 5 -31.3762 2.00000 6 -31.3762 2.00000 7 -24.8751 2.00000 8 -24.8750 2.00000 9 -24.5444 2.00000 10 -24.5443 2.00000 11 -24.1671 2.00000 12 -24.1651 2.00000 13 -24.0868 2.00000 14 -24.0855 2.00000 15 -24.0709 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0.959E+00 0.699E+01 -.281E+01 -.365E-03 0.194E-03 -.214E-03 ----------------------------------------------------------------------------------------------- -.254E+02 -.515E-10 -.730E+02 0.119E-12 -.128E-12 0.135E-11 0.257E+02 0.000E+00 0.730E+02 -.478E-01 0.169E-10 -.117E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01511 2.30831 3.89372 -0.033694 -0.026969 -0.004521 12.07461 7.24269 3.89372 -0.033694 0.026969 -0.004521 1.23263 7.16913 6.51400 -0.015733 -0.017577 0.038147 9.29213 2.38187 6.51400 -0.015733 0.017577 0.038147 1.43669 7.18190 10.75203 -0.010754 0.012521 0.009526 9.49619 2.36910 10.75203 -0.010754 -0.012521 0.009526 4.08717 2.44833 8.59982 -0.002959 0.000746 0.009709 12.14667 7.10267 8.59982 -0.002959 -0.000746 0.009709 6.71858 7.22974 5.11477 0.012529 -0.003608 0.008421 14.77808 2.32126 5.11477 0.012529 0.003608 0.008421 6.77957 7.17091 12.17038 0.004688 -0.021753 0.004046 14.83907 2.38009 12.17038 0.004688 0.021753 0.004046 11.88602 2.34892 8.43140 0.024943 -0.010624 -0.009577 3.82652 7.20208 8.43140 0.024943 0.010624 -0.009577 2.60072 9.23677 4.63152 0.021754 0.063065 -0.001957 10.66022 0.31423 4.63152 0.021754 -0.063065 -0.001957 2.75841 4.96256 12.37140 -0.009603 0.007973 0.011968 10.81791 4.58844 12.37140 -0.009603 -0.007973 0.011968 2.43368 4.70394 4.84251 0.010555 -0.028628 -0.010342 10.49318 4.84706 4.84251 0.010555 0.028628 -0.010342 2.66643 0.10358 12.18626 -0.006590 0.008810 0.006572 10.72593 9.44742 12.18626 -0.006590 -0.008810 0.006572 6.93761 2.61098 4.36330 -0.003608 -0.012425 0.003752 14.99711 6.94002 4.36330 -0.003608 0.012425 0.003752 6.70786 2.42455 12.12606 -0.003593 0.007888 -0.011336 14.76736 7.12645 12.12606 -0.003593 -0.007888 -0.011336 0.24219 9.43462 8.55212 -0.015386 0.011425 0.009824 8.30169 0.11638 8.55212 -0.015386 -0.011425 0.009824 0.20458 4.98615 8.57785 -0.016578 -0.030026 -0.005077 8.26408 4.56485 8.57785 -0.016578 0.030026 -0.005077 2.04706 2.44163 8.40192 -0.010626 0.038958 -0.017772 10.10656 7.10937 8.40192 -0.010626 -0.038958 -0.017772 6.16465 2.31831 8.32091 -0.011737 -0.012877 -0.021891 14.22415 7.23269 8.32091 -0.011737 0.012877 -0.021891 4.09903 4.22890 7.53395 -0.004133 -0.031964 0.021107 12.15853 5.32210 7.53395 -0.004133 0.031964 0.021107 4.06415 0.61845 9.50474 -0.003021 -0.010326 -0.022097 12.12365 8.93255 9.50474 -0.003021 0.010326 -0.022097 4.23867 1.49849 6.60497 0.030173 -0.061351 0.013540 12.29817 8.05251 6.60497 0.030173 0.061351 0.013540 4.38477 3.40819 10.34571 -0.016329 -0.000435 -0.016859 12.44427 6.14281 10.34571 -0.016329 0.000435 -0.016859 7.38152 6.19257 3.29886 -0.024457 0.034258 -0.004960 15.44102 3.35843 3.29886 -0.024457 -0.034258 -0.004960 7.28797 8.16879 14.01444 0.076739 0.021543 0.005187 15.34747 1.38221 14.01444 0.076739 -0.021543 0.005187 4.75803 6.91835 4.50766 -0.012816 -0.017056 -0.015307 12.81753 2.63265 4.50766 -0.012816 0.017056 -0.015307 4.78581 7.35438 12.68675 -0.008833 -0.009403 0.046250 12.84531 2.19662 12.68675 -0.008833 0.009403 0.046250 6.75741 9.00958 3.96500 0.011260 -0.060167 -0.093294 14.81691 0.54142 3.96500 0.011260 0.060167 -0.093294 6.79058 5.33278 13.14230 -0.015333 0.019631 0.012660 14.85008 4.21822 13.14230 -0.015333 -0.019631 0.012660 6.17288 8.32169 6.75237 -0.033217 -0.031192 -0.000550 14.23238 1.22931 6.75237 -0.033217 0.031192 -0.000550 6.34089 6.34631 10.34484 0.020929 -0.012676 -0.027399 14.40039 3.20469 10.34484 0.020929 0.012676 -0.027399 8.74657 7.47365 5.41756 -0.006886 0.020241 0.001784 0.68707 2.07735 5.41756 -0.006886 -0.020241 0.001784 8.82158 6.98712 11.86253 -0.001572 -0.022672 0.013987 0.76208 2.56388 11.86253 -0.001572 0.022672 0.013987 6.82117 5.36493 5.96764 -0.007996 0.012132 0.001355 14.88067 4.18607 5.96764 -0.007996 -0.012132 0.001355 6.77238 9.02674 11.27996 0.013737 -0.014759 0.001617 14.83188 0.52426 11.27996 0.013737 0.014759 0.001617 9.53884 6.31456 8.53564 0.013047 -0.004954 0.006823 1.47934 3.23644 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12.10395 -0.005295 -0.008071 -0.007148 9.30400 8.27241 5.24602 -0.001450 0.002037 0.036437 1.24450 1.27859 5.24602 -0.001450 -0.002037 0.036437 9.34127 6.71376 5.60215 0.002290 -0.008507 0.014753 1.28177 2.83724 5.60215 0.002290 0.008507 0.014753 9.43820 7.76535 11.87004 -0.004233 -0.018978 0.003166 1.37870 1.78565 11.87004 -0.004233 0.018978 0.003166 7.22902 5.17357 6.85434 -0.020623 -0.020140 -0.000308 15.28852 4.37743 6.85434 -0.020623 0.020140 -0.000308 7.21542 9.13201 10.40953 0.007908 -0.004090 -0.021703 15.27492 0.41899 10.40953 0.007908 0.004090 -0.021703 6.77203 4.49740 5.49343 0.016310 0.035700 0.055479 14.83153 5.05360 5.49343 0.016310 -0.035700 0.055479 6.66026 0.39674 11.63644 0.013472 0.009463 -0.011824 14.71976 9.15426 11.63644 0.013472 -0.009463 -0.011824 ----------------------------------------------------------------------------------- total drift: 0.204753 -0.000000 -0.054540 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6415149136 eV energy without entropy= -647.6415149136 energy(sigma->0) = -647.64151491 d Force = 0.2132951E-03[ 0.118E-03, 0.309E-03] d Energy = 0.2334401E-03-0.201E-04 d Force =-0.2579623E+01[-0.258E+01,-0.258E+01] d Ewald =-0.2579622E+01-0.681E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.3160825E-03 (-0.8700650E-01) number of electron 480.0000011 magnetization augmentation part 17.5274765 magnetization free energy = -0.640190848574E+03 energy without entropy= -0.640190848574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1784526E-02 (-0.1961222E-02) number of electron 480.0000011 magnetization augmentation part 17.5275013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8802 0.8802 free energy = -0.640192633100E+03 energy without entropy= -0.640192633100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.8465025E-04 (-0.2393110E-04) number of electron 480.0000011 magnetization augmentation part 17.5275013 magnetization free energy = -0.640192548450E+03 energy without entropy= -0.640192548450E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1673 2 -40.1673 3 -39.3992 4 -39.3992 5 -38.6599 6 -38.6599 7 -42.4948 8 -42.4948 9 -43.4278 10 -43.4278 11 -42.3224 12 -42.3224 13 -97.3905 14 -97.3905 15 -97.6216 16 -97.6216 17 -96.1477 18 -96.1477 19 -97.6517 20 -97.6517 21 -96.3192 22 -96.3192 23 -97.4655 24 -97.4655 25 -96.3892 26 -96.3892 27 -97.4063 28 -97.4063 29 -97.4988 30 -97.4988 31 -78.7363 32 -78.7363 33 -78.8918 34 -78.8918 35 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117 -42.4274 118 -42.4274 119 -42.1417 120 -42.1417 121 -42.4407 122 -42.4407 123 -41.4480 124 -41.4480 125 -42.8906 126 -42.8906 127 -43.0570 128 -43.0570 129 -41.4972 130 -41.4972 131 -42.4823 132 -42.4823 133 -41.9709 134 -41.9709 135 -42.7015 136 -42.7015 137 -41.5917 138 -41.5917 E-fermi : -3.5078 XC(G=0): -3.6858 alpha+bet : -2.6498 Fermi energy: -3.5078498082 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8891 2.00000 2 -32.8891 2.00000 3 -32.1153 2.00000 4 -32.1153 2.00000 5 -31.3773 2.00000 6 -31.3773 2.00000 7 -24.8740 2.00000 8 -24.8739 2.00000 9 -24.5501 2.00000 10 -24.5500 2.00000 11 -24.1752 2.00000 12 -24.1733 2.00000 13 -24.0917 2.00000 14 -24.0904 2.00000 15 -24.0755 2.00000 16 -24.0739 2.00000 17 -23.9312 2.00000 18 -23.9312 2.00000 19 -23.7831 2.00000 20 -23.7823 2.00000 21 -23.7321 2.00000 22 -23.7320 2.00000 23 -23.5446 2.00000 24 -23.5432 2.00000 25 -23.4567 2.00000 26 -23.4548 2.00000 27 -23.3146 2.00000 28 -23.3141 2.00000 29 -23.2856 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01560 2.30740 3.89269 -0.031648 -0.022182 -0.001487 12.07510 7.24360 3.89269 -0.031648 0.022182 -0.001487 1.23227 7.16827 6.51429 -0.013162 -0.015976 0.036921 9.29177 2.38273 6.51429 -0.013162 0.015976 0.036921 1.43686 7.18253 10.75242 -0.011257 0.010872 0.007568 9.49636 2.36847 10.75242 -0.011257 -0.010872 0.007568 4.08697 2.44718 8.60022 -0.001242 0.009704 0.006166 12.14647 7.10382 8.60022 -0.001242 -0.009704 0.006166 6.71877 7.22965 5.11549 0.011343 -0.004049 0.007231 14.77827 2.32135 5.11549 0.011343 0.004049 0.007231 6.78025 7.17028 12.16918 -0.001837 -0.009446 0.016066 14.83975 2.38072 12.16918 -0.001837 0.009446 0.016066 11.88599 2.34882 8.43078 0.024378 -0.010749 -0.009147 3.82649 7.20218 8.43078 0.024378 0.010749 -0.009147 2.60144 9.23741 4.63048 0.019074 0.058233 -0.000528 10.66094 0.31359 4.63048 0.019074 -0.058233 -0.000528 2.75816 4.96281 12.37075 -0.009287 0.009104 0.013363 10.81766 4.58819 12.37075 -0.009287 -0.009104 0.013363 2.43346 4.70237 4.84119 0.009779 -0.026478 -0.007299 10.49296 4.84863 4.84119 0.009779 0.026478 -0.007299 2.66572 0.10367 12.18736 -0.005463 0.011039 0.002622 10.72522 9.44733 12.18736 -0.005463 -0.011039 0.002622 6.93775 2.61158 4.36347 -0.003443 -0.015315 0.002984 14.99725 6.93942 4.36347 -0.003443 0.015315 0.002984 6.70781 2.42550 12.12532 -0.002724 0.006415 -0.011730 14.76731 7.12550 12.12532 -0.002724 -0.006415 -0.011730 0.24146 9.43497 8.55148 -0.012773 0.011076 0.009899 8.30096 0.11603 8.55148 -0.012773 -0.011076 0.009899 0.20488 4.98591 8.57861 -0.017685 -0.029051 -0.005713 8.26438 4.56509 8.57861 -0.017685 0.029051 -0.005713 2.04711 2.44209 8.40091 -0.023879 0.042160 -0.007686 10.10661 7.10891 8.40091 -0.023879 -0.042160 -0.007686 6.16456 2.31806 8.32028 -0.007027 0.004151 -0.018434 14.22406 7.23294 8.32028 -0.007027 -0.004151 -0.018434 4.09935 4.22834 7.53412 -0.025835 -0.050508 -0.024769 12.15885 5.32266 7.53412 -0.025835 0.050508 -0.024769 4.06366 0.61808 9.50458 -0.011320 0.007241 0.004510 12.12316 8.93292 9.50458 -0.011320 -0.007241 0.004510 4.23836 1.49620 6.60531 0.002051 -0.026205 0.028178 12.29786 8.05480 6.60531 0.002051 0.026205 0.028178 4.38467 3.40853 10.34585 0.000588 -0.018403 -0.042146 12.44417 6.14247 10.34585 0.000588 0.018403 -0.042146 7.38353 6.19093 3.30022 0.024290 0.065476 0.030897 15.44303 3.36007 3.30022 0.024290 -0.065476 0.030897 7.28918 8.17052 14.01423 0.034160 0.025835 0.006583 15.34868 1.38048 14.01423 0.034160 -0.025835 0.006583 4.75812 6.91702 4.50730 0.004767 0.016071 -0.023974 12.81762 2.63398 4.50730 0.004767 -0.016071 -0.023974 4.78597 7.35521 12.68796 -0.009053 -0.009687 0.045245 12.84547 2.19579 12.68796 -0.009053 0.009687 0.045245 6.75894 9.00837 3.96390 -0.008871 -0.004268 -0.034733 14.81844 0.54263 3.96390 -0.008871 0.004268 -0.034733 6.79046 5.33374 13.14266 -0.003831 0.010691 -0.006771 14.84996 4.21726 13.14266 -0.003831 -0.010691 -0.006771 6.17093 8.32392 6.75175 -0.031574 -0.029793 -0.035813 14.23043 1.22708 6.75175 -0.031574 0.029793 -0.035813 6.34046 6.34596 10.34504 0.001703 -0.004773 -0.026325 14.39996 3.20504 10.34504 0.001703 0.004773 -0.026325 8.74633 7.47440 5.42114 -0.025969 0.040119 -0.006412 0.68683 2.07660 5.42114 -0.025969 -0.040119 -0.006412 8.82147 6.98625 11.86150 0.000119 -0.005800 0.010701 0.76197 2.56475 11.86150 0.000119 0.005800 0.010701 6.82057 5.36540 5.96949 -0.003583 0.010955 0.010366 14.88007 4.18560 5.96949 -0.003583 -0.010955 0.010366 6.77290 9.02686 11.27901 0.018787 -0.009275 -0.009749 14.83240 0.52414 11.27901 0.018787 0.009275 -0.009749 9.53869 6.31399 8.53548 0.020237 0.006527 0.005390 1.47919 3.23701 8.53548 0.020237 -0.006527 0.005390 9.54947 7.90071 8.58857 0.004500 0.014439 0.007313 1.48997 1.65029 8.58857 0.004500 -0.014439 0.007313 6.71674 3.12239 8.48155 -0.007284 0.013346 -0.007572 14.77624 6.42861 8.48155 -0.007284 -0.013346 -0.007572 6.70935 1.55950 8.63876 -0.005326 -0.020174 0.001330 14.76885 7.99150 8.63876 -0.005326 0.020174 0.001330 11.62966 5.25018 6.70578 0.014559 -0.017277 0.037662 3.57016 4.30082 6.70578 0.014559 0.017277 0.037662 11.73501 9.00634 10.42483 0.003030 0.011473 -0.003057 3.67551 0.54466 10.42483 0.003030 -0.011473 -0.003057 4.06086 5.12319 7.95008 0.000741 0.008871 0.005760 12.12036 4.42781 7.95008 0.000741 -0.008871 0.005760 3.99317 9.26573 9.12310 0.001626 -0.010423 -0.014816 12.05267 0.28527 9.12310 0.001626 0.010423 -0.014816 11.84270 5.63139 10.96115 0.006960 0.004913 -0.008535 3.78320 3.91961 10.96115 0.006960 -0.004913 -0.008535 11.79707 8.84274 6.28265 -0.015833 0.007186 -0.002983 3.73757 0.70826 6.28265 -0.015833 -0.007186 -0.002983 5.12639 3.07429 10.92057 -0.008734 0.007192 0.011745 13.18589 6.47671 10.92057 -0.008734 -0.007192 0.011745 5.18842 1.26967 6.55266 -0.027694 -0.010709 0.013857 13.24792 8.28133 6.55266 -0.027694 0.010709 0.013857 0.15557 1.07630 13.94244 0.007019 0.009238 -0.038406 8.21507 8.47470 13.94244 0.007019 -0.009238 -0.038406 0.10928 3.88020 3.57462 0.035526 0.020248 0.010763 8.16878 5.67080 3.57462 0.035526 -0.020248 0.010763 6.73597 5.53229 2.99376 0.013847 -0.056239 -0.011341 14.79547 4.01871 2.99376 0.013847 0.056239 -0.011341 6.76342 8.96739 14.20631 -0.010835 -0.002344 -0.020498 14.82292 0.58361 14.20631 -0.010835 0.002344 -0.020498 12.23066 3.39969 4.71209 -0.005261 0.031250 0.009590 4.17116 6.15131 4.71209 -0.005261 -0.031250 0.009590 12.26033 1.40424 12.57670 -0.018388 0.007460 -0.034652 4.20083 8.14676 12.57670 -0.018388 -0.007460 -0.034652 4.18546 6.56366 12.68912 -0.008464 0.002044 -0.042180 12.24496 2.98734 12.68912 -0.008464 -0.002044 -0.042180 4.14350 7.69205 4.44820 0.023636 0.016998 -0.006551 12.20300 1.85895 4.44820 0.023636 -0.016998 -0.006551 6.35099 5.26370 14.00437 -0.012386 0.003890 -0.001996 14.41049 4.28730 14.00437 -0.012386 -0.003890 -0.001996 7.24680 8.91524 3.12800 0.009039 0.029434 0.045339 15.30630 0.63576 3.12800 0.009039 -0.029434 0.045339 6.78153 4.41383 12.75763 -0.004873 -0.003768 -0.006120 14.84103 5.13717 12.75763 -0.004873 0.003768 -0.006120 6.86927 0.40628 4.23868 0.017729 0.012597 -0.033451 14.92877 9.14472 4.23868 0.017729 -0.012597 -0.033451 5.50163 6.49000 9.85759 -0.007566 0.015283 0.018166 13.56113 3.06100 9.85759 -0.007566 -0.015283 0.018166 5.43291 7.96290 7.31735 0.006671 0.008429 0.005303 13.49241 1.58810 7.31735 0.006671 -0.008429 0.005303 6.90179 5.73680 9.81477 0.027552 -0.014548 0.000116 14.96129 3.81420 9.81477 0.027552 0.014548 0.000116 6.86330 8.69161 7.36619 0.024460 -0.009282 0.022284 14.92280 0.85939 7.36619 0.024460 0.009282 0.022284 9.37358 6.19806 12.10298 0.001021 -0.001113 -0.004268 1.31408 3.35294 12.10298 0.001021 0.001113 -0.004268 9.30308 8.27315 5.24837 0.004899 0.003141 0.033816 1.24358 1.27785 5.24837 0.004899 -0.003141 0.033816 9.34077 6.71470 5.60472 0.017907 -0.022483 0.017060 1.28127 2.83630 5.60472 0.017907 0.022483 0.017060 9.43782 7.76487 11.86945 -0.007242 -0.023344 0.002943 1.37832 1.78613 11.86945 -0.007242 0.023344 0.002943 7.22828 5.17383 6.85649 -0.022990 -0.017856 -0.009797 15.28778 4.37717 6.85649 -0.022990 0.017856 -0.009797 7.21513 9.13225 10.40776 0.002752 -0.007407 -0.009453 15.27463 0.41875 10.40776 0.002752 0.007407 -0.009453 6.77114 4.49795 5.49549 0.016105 0.031109 0.051487 14.83064 5.05305 5.49549 0.016105 -0.031109 0.051487 6.66053 0.39733 11.63477 0.013482 0.001336 -0.010831 14.72003 9.15367 11.63477 0.013482 -0.001336 -0.010831 ----------------------------------------------------------------------------------- total drift: 0.160081 -0.000000 -0.002359 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6446359489 eV energy without entropy= -647.6446359489 energy(sigma->0) = -647.64463595 d Force = 0.3078086E-02[ 0.235E-02, 0.380E-02] d Energy = 0.3121035E-02-0.429E-04 d Force =-0.5871887E+01[-0.587E+01,-0.588E+01] d Ewald =-0.5871885E+01-0.238E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003121 1 .order -0.003078 -0.003804 -0.002352 (g-gl).g = 0.108E-01 g.g = 0.106E-01 gl.gl = 0.212E-01 g(Force) = 0.106E-01 g(Stress)= 0.000E+00 ortho = 0.191E-02 gamma = 0.51067 trial = 0.32800 opt step = 0.85933 (harmonic = 0.85933) maximal distance =0.01140627 next E = -647.646498 (d E = -0.00498) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4207085E-02 (-0.2270174E+00) number of electron 480.0000010 magnetization augmentation part 17.5305772 magnetization free energy = -0.640188426015E+03 energy without entropy= -0.640188426015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4542889E-02 (-0.5021420E-02) number of electron 480.0000010 magnetization augmentation part 17.5306264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8963 0.8963 free energy = -0.640192968904E+03 energy without entropy= -0.640192968904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2102111E-03 (-0.6400292E-04) number of electron 480.0000010 magnetization augmentation part 17.5306880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6019 1.0240 2.1799 free energy = -0.640192758693E+03 energy without entropy= -0.640192758693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2907529E-04 (-0.8262574E-04) number of electron 480.0000010 magnetization augmentation part 17.5306880 magnetization free energy = -0.640192729618E+03 energy without entropy= -0.640192729618E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1667 2 -40.1667 3 -39.4070 4 -39.4070 5 -38.6639 6 -38.6639 7 -42.5021 8 -42.5021 9 -43.4373 10 -43.4373 11 -42.3285 12 -42.3285 13 -97.3941 14 -97.3941 15 -97.6241 16 -97.6241 17 -96.1483 18 -96.1483 19 -97.6534 20 -97.6534 21 -96.3244 22 -96.3244 23 -97.4680 24 -97.4680 25 -96.3957 26 -96.3957 27 -97.4131 28 -97.4131 29 -97.5062 30 -97.5062 31 -78.7396 32 -78.7396 33 -78.8967 34 -78.8967 35 -78.8103 36 -78.8103 37 -78.4195 38 -78.4195 39 -79.4976 40 -79.4976 41 -77.9894 42 -77.9894 43 -80.1745 44 -80.1745 45 -79.2375 46 -79.2375 47 -79.5028 48 -79.5028 49 -78.2536 50 -78.2536 51 -79.9437 52 -79.9437 53 -78.5802 54 -78.5802 55 -79.2301 56 -79.2301 57 -78.6372 58 -78.6372 59 -79.4929 60 -79.4929 61 -78.1794 62 -78.1794 63 -79.2264 64 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1229192 Edisp (eV): -7.45386 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 92099.89480 93266.84563************ -0.00000 -0.00000 81.72814 Hartree 99756.35183100174.27931-92640.30145 0.00000 -0.00000 62.09440 E(xc) -2038.33560 -2033.00680 -2042.64643 -0.00000 -0.00000 0.23135 Local ************************189647.18019 0.00000 0.00000 -144.43489 n-local 78.55752 82.10637 76.89082 0.00000 0.00000 -0.07658 augment -44.00265 -55.72962 -32.86771 -0.00000 -0.00000 0.23144 Kinetic 8292.71963 8080.39864 8481.15018 -0.00000 -0.00000 -0.52975 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.41078 -8.51994 -8.10166 0.00000 0.00000 0.16284 ------------------------------------------------------------------------------------- Total -7.01064 -10.10255 -4.17484 0.00000 0.00000 -0.59306 in kB -2.80613 -4.04372 -1.67105 0.00000 0.00000 -0.23738 external pressure = -2.84 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.557E+00 -.191E+02 0.118E+04 0.237E-01 0.191E+02 -.117E+04 -.585E+00 -.415E-01 -.279E+01 -.208E-02 -.667E-02 0.572E-02 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-.732E+02 -.118E+03 0.473E+00 0.678E+01 0.379E+01 0.301E-03 -.843E-04 0.118E-02 0.562E+01 -.664E+02 0.114E+03 -.608E+01 0.732E+02 -.118E+03 0.473E+00 -.678E+01 0.379E+01 0.301E-03 0.843E-04 0.118E-02 0.108E+02 -.684E+02 -.120E+03 -.117E+02 0.753E+02 0.123E+03 0.960E+00 -.698E+01 -.279E+01 0.767E-04 0.199E-02 -.145E-02 0.108E+02 0.684E+02 -.120E+03 -.117E+02 -.753E+02 0.123E+03 0.960E+00 0.698E+01 -.279E+01 0.767E-04 -.199E-02 -.145E-02 ----------------------------------------------------------------------------------------------- -.246E+02 0.776E-10 -.724E+02 -.675E-13 -.142E-12 0.212E-11 0.247E+02 0.000E+00 0.724E+02 0.419E-01 -.152E-10 -.562E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01638 2.30594 3.89101 -0.028764 -0.020620 -0.002454 12.07588 7.24506 3.89101 -0.028764 0.020620 -0.002454 1.23168 7.16687 6.51477 -0.010638 -0.012723 0.036270 9.29118 2.38413 6.51477 -0.010638 0.012723 0.036270 1.43715 7.18356 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-0.028520 -0.009681 0.034417 13.49006 1.58440 7.31530 -0.028520 0.009681 0.034417 6.90099 5.73653 9.81582 0.042706 -0.032079 -0.016097 14.96049 3.81447 9.81582 0.042706 0.032079 -0.016097 6.86002 8.69427 7.36451 0.047147 0.002171 0.044193 14.91952 0.85673 7.36451 0.047147 -0.002171 0.044193 9.37360 6.19734 12.10140 0.011986 -0.017772 0.001137 1.31410 3.35366 12.10140 0.011986 0.017772 0.001137 9.30159 8.27436 5.25217 0.015202 0.005941 0.032895 1.24209 1.27664 5.25217 0.015202 -0.005941 0.032895 9.33996 6.71623 5.60888 0.043384 -0.045027 0.023700 1.28046 2.83477 5.60888 0.043384 0.045027 0.023700 9.43720 7.76409 11.86850 -0.012266 -0.030526 0.003325 1.37770 1.78691 11.86850 -0.012266 0.030526 0.003325 7.22708 5.17423 6.85997 -0.027323 -0.013899 -0.022839 15.28658 4.37677 6.85997 -0.027323 0.013899 -0.022839 7.21466 9.13264 10.40490 -0.006753 -0.013365 0.011945 15.27416 0.41836 10.40490 -0.006753 0.013365 0.011945 6.76969 4.49883 5.49882 0.014779 0.024259 0.046877 14.82919 5.05217 5.49882 0.014779 -0.024259 0.046877 6.66096 0.39829 11.63208 0.014094 -0.014875 -0.010928 14.72046 9.15271 11.63208 0.014094 0.014875 -0.010928 ----------------------------------------------------------------------------------- total drift: 0.142602 0.000000 0.006113 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6465880104 eV energy without entropy= -647.6465880104 energy(sigma->0) = -647.64658801 d Force = 0.1496961E-02[-0.816E-03, 0.381E-02] d Energy = 0.1952061E-02-0.455E-03 d Force =-0.9484675E+01[-0.947E+01,-0.950E+01] d Ewald =-0.9484673E+01-0.181E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.5672888E-03 (-0.3173418E-01) number of electron 480.0000009 magnetization augmentation part 17.5296019 magnetization free energy = -0.640193325982E+03 energy without entropy= -0.640193325982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6628557E-03 (-0.7355098E-03) number of electron 480.0000009 magnetization augmentation part 17.5298224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9197 0.9197 free energy = -0.640193988837E+03 energy without entropy= -0.640193988837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.2089353E-04 (-0.8920767E-05) number of electron 480.0000009 magnetization augmentation part 17.5298224 magnetization free energy = -0.640193967944E+03 energy without entropy= -0.640193967944E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1666 2 -40.1666 3 -39.4090 4 -39.4090 5 -38.6657 6 -38.6657 7 -42.5037 8 -42.5037 9 -43.4385 10 -43.4385 11 -42.3301 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0.961E+00 0.698E+01 -.278E+01 -.803E-03 0.463E-03 -.391E-03 ----------------------------------------------------------------------------------------------- -.244E+02 0.325E-11 -.725E+02 -.368E-12 0.341E-12 -.276E-11 0.245E+02 0.000E+00 0.724E+02 -.214E-01 0.129E-10 0.170E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01655 2.30532 3.89038 -0.027698 -0.019193 -0.000910 12.07605 7.24568 3.89038 -0.027698 0.019193 -0.000910 1.23142 7.16630 6.51510 -0.008457 -0.011466 0.033402 9.29092 2.38470 6.51510 -0.008457 0.011466 0.033402 1.43721 7.18397 10.75329 -0.011617 0.011289 0.006458 9.49671 2.36703 10.75329 -0.011617 -0.011289 0.006458 4.08654 2.44477 8.60112 0.003256 0.031016 -0.004096 12.14604 7.10623 8.60112 0.003256 -0.031016 -0.004096 6.71923 7.22945 5.11712 0.007827 -0.003395 0.002601 14.77873 2.32155 5.11712 0.007827 0.003395 0.002601 6.78171 7.16896 12.16669 -0.015872 0.018465 0.040524 14.84121 2.38204 12.16669 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2.44326 8.39868 -0.038773 0.028502 -0.001122 10.10651 7.10774 8.39868 -0.038773 -0.028502 -0.001122 6.16437 2.31769 8.31888 0.004579 0.036401 -0.005734 14.22387 7.23331 8.31888 0.004579 -0.036401 -0.005734 4.09983 4.22676 7.53408 -0.044097 -0.064160 -0.071574 12.15933 5.32424 7.53408 -0.044097 0.064160 -0.071574 4.06250 0.61742 9.50448 -0.019420 0.028169 0.050283 12.12200 8.93358 9.50448 -0.019420 -0.028169 0.050283 4.23747 1.49125 6.60627 -0.052920 0.022334 0.051042 12.29697 8.05975 6.60627 -0.052920 -0.022334 0.051042 4.38460 3.40905 10.34578 0.030987 -0.048664 -0.080098 12.44410 6.14195 10.34578 0.030987 0.048664 -0.080098 7.38838 6.18779 3.30357 0.075042 0.079485 0.082908 15.44788 3.36321 3.30357 0.075042 -0.079485 0.082908 7.29169 8.17442 14.01375 -0.031860 0.008543 -0.000773 15.35119 1.37658 14.01375 -0.031860 -0.008543 -0.000773 4.75846 6.91447 4.50637 0.034090 0.074104 -0.033706 12.81796 2.63653 4.50637 0.034090 -0.074104 -0.033706 4.78634 7.35700 12.69075 0.002603 0.002503 0.035613 12.84584 2.19400 12.69075 0.002603 -0.002503 0.035613 6.76209 9.00606 3.96177 -0.045074 0.076192 0.058675 14.82159 0.54494 3.96177 -0.045074 -0.076192 0.058675 6.79028 5.33583 13.14320 0.014936 0.001278 -0.046040 14.84978 4.21517 13.14320 0.014936 -0.001278 -0.046040 6.16661 8.32868 6.74999 -0.002662 -0.020344 -0.078793 14.22611 1.22232 6.74999 -0.002662 0.020344 -0.078793 6.33938 6.34526 10.34540 -0.024040 0.011718 -0.020903 14.39888 3.20574 10.34540 -0.024040 -0.011718 -0.020903 8.74551 7.47633 5.42894 -0.063020 0.048505 -0.003940 0.68601 2.07467 5.42894 -0.063020 -0.048505 -0.003940 8.82125 6.98446 11.85928 -0.002835 0.022663 0.006410 0.76175 2.56654 11.85928 -0.002835 -0.022663 0.006410 6.81927 5.36647 5.97360 0.000814 0.014085 0.023960 14.87877 4.18453 5.97360 0.000814 -0.014085 0.023960 6.77416 9.02716 11.27682 0.021603 0.007841 -0.023506 14.83366 0.52384 11.27682 0.021603 -0.007841 -0.023506 9.53851 6.31282 8.53517 0.025215 0.018955 0.004109 1.47901 3.23818 8.53517 0.025215 -0.018955 0.004109 9.54998 7.90079 8.58531 0.008950 -0.006623 0.003487 1.49048 1.65021 8.58531 0.008950 0.006623 0.003487 6.71686 3.12204 8.48264 -0.023880 -0.005777 -0.013781 14.77636 6.42896 8.48264 -0.023880 0.005777 -0.013781 6.70864 1.55907 8.63768 -0.000929 -0.025775 0.001413 14.76814 7.99193 8.63768 -0.000929 0.025775 0.001413 11.62888 5.25094 6.70595 0.029770 0.000931 0.051350 3.56938 4.30006 6.70595 0.029770 -0.000931 0.051350 11.73294 9.00494 10.42550 0.016230 0.025060 -0.036279 3.67344 0.54606 10.42550 0.016230 -0.025060 -0.036279 4.06064 5.12187 7.94705 0.008874 0.041637 0.038258 12.12014 4.42913 7.94705 0.008874 -0.041637 0.038258 3.99147 9.26616 9.12178 -0.003403 -0.034362 -0.012676 12.05097 0.28484 9.12178 -0.003403 0.034362 -0.012676 11.84295 5.63138 10.95968 -0.020520 -0.018979 0.021225 3.78345 3.91962 10.95968 -0.020520 0.018979 0.021225 11.79420 8.84486 6.28277 -0.031885 0.039391 -0.018604 3.73470 0.70614 6.28277 -0.031885 -0.039391 -0.018604 5.12637 3.07481 10.92049 -0.007832 0.008952 0.013929 13.18587 6.47619 10.92049 -0.007832 -0.008952 0.013929 5.18540 1.26325 6.55368 0.047328 -0.033645 0.006184 13.24490 8.28775 6.55368 0.047328 0.033645 0.006184 0.15624 1.07270 13.93756 0.079068 -0.014547 -0.040484 8.21574 8.47830 13.93756 0.079068 0.014547 -0.040484 0.11312 3.88435 3.58421 -0.009931 -0.013460 -0.012072 8.17262 5.66665 3.58421 -0.009931 0.013460 -0.012072 6.74198 5.52893 2.99794 -0.018005 -0.089058 -0.028700 14.80148 4.02207 2.99794 -0.018005 0.089058 -0.028700 6.76595 8.97268 14.20290 0.003676 -0.025888 -0.026789 14.82545 0.57832 14.20290 0.003676 0.025888 -0.026789 12.23200 3.40153 4.71157 -0.033773 0.059628 0.016245 4.17250 6.14947 4.71157 -0.033773 -0.059628 0.016245 12.25975 1.40374 12.57682 -0.015285 -0.005127 -0.032051 4.20025 8.14726 12.57682 -0.015285 0.005127 -0.032051 4.18614 6.56585 12.68819 -0.015481 -0.017064 -0.037383 12.24564 2.98515 12.68819 -0.015481 0.017064 -0.037383 4.14459 7.69062 4.44625 0.031512 -0.005958 -0.004735 12.20409 1.86038 4.44625 0.031512 0.005958 -0.004735 6.34845 5.26588 14.00289 -0.029885 0.001021 0.031071 14.40795 4.28512 14.00289 -0.029885 -0.001021 0.031071 7.25543 8.91522 3.13115 0.058071 0.003914 -0.046978 15.31493 0.63578 3.13115 0.058071 -0.003914 -0.046978 6.78263 4.41593 12.75742 -0.005901 0.005925 0.001254 14.84213 5.13507 12.75742 -0.005901 -0.005925 0.001254 6.87187 0.40552 4.23676 0.002255 -0.043289 -0.036814 14.93137 9.14548 4.23676 0.002255 0.043289 -0.036814 5.50013 6.48881 9.85807 0.002674 0.012935 0.020140 13.55963 3.06219 9.85807 0.002674 -0.012935 0.020140 5.42958 7.96791 7.31471 -0.030881 -0.012046 0.033919 13.48908 1.58309 7.31471 -0.030881 0.012046 0.033919 6.90088 5.73630 9.81613 0.040173 -0.030551 -0.016826 14.96038 3.81470 9.81613 0.040173 0.030551 -0.016826 6.85903 8.69525 7.36409 0.041315 -0.001122 0.036228 14.91853 0.85575 7.36409 0.041315 0.001122 0.036228 9.37366 6.19700 12.10083 0.011136 -0.017044 0.000415 1.31416 3.35400 12.10083 0.011136 0.017044 0.000415 9.30111 8.27482 5.25370 0.018611 0.009147 0.030936 1.24161 1.27618 5.25370 0.018611 -0.009147 0.030936 9.33986 6.71659 5.61050 0.033247 -0.030633 0.019109 1.28036 2.83441 5.61050 0.033247 0.030633 0.019109 9.43692 7.76367 11.86817 -0.008535 -0.025768 0.002591 1.37742 1.78733 11.86817 -0.008535 0.025768 0.002591 7.22652 5.17432 6.86115 -0.026450 -0.012590 -0.023293 15.28602 4.37668 6.86115 -0.026450 0.012590 -0.023293 7.21445 9.13273 10.40391 -0.006022 -0.013891 0.011961 15.27395 0.41827 10.40391 -0.006022 0.013891 0.011961 6.76923 4.49926 5.50024 0.013760 0.017015 0.040433 14.82873 5.05174 5.50024 0.013760 -0.017015 0.040433 6.66118 0.39858 11.63105 0.014285 -0.017284 -0.010629 14.72068 9.15242 11.63105 0.014285 0.017284 -0.010629 ----------------------------------------------------------------------------------- total drift: 0.106363 0.000000 0.070613 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6484846223 eV energy without entropy= -647.6484846223 energy(sigma->0) = -647.64848462 d Force = 0.1755172E-02[ 0.178E-02, 0.173E-02] d Energy = 0.1896612E-02-0.141E-03 d Force =-0.4180157E+01[-0.418E+01,-0.418E+01] d Ewald =-0.4180156E+01-0.128E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001897 1 .order -0.001755 -0.001729 -0.001781 (g-gl).g = 0.229E-01 g.g = 0.226E-01 gl.gl = 0.106E-01 g(Force) = 0.226E-01 g(Stress)= 0.000E+00 ortho =-0.154E-02 gamma = 2.15878 trial = 0.08983 opt step = 0.35932 (harmonic = 0.35932) maximal distance =0.01015590 next E = -647.653919 (d E = -0.00733) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3334540E-02 (-0.2797533E+00) number of electron 480.0000005 magnetization augmentation part 17.5266072 magnetization free energy = -0.640190654297E+03 energy without entropy= -0.640190654297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5727047E-02 (-0.6207478E-02) number of electron 480.0000005 magnetization augmentation part 17.5275313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8773 0.8773 free energy = -0.640196381344E+03 energy without entropy= -0.640196381344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2608747E-03 (-0.7670615E-04) number of electron 480.0000005 magnetization augmentation part 17.5279001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5999 1.0168 2.1830 free energy = -0.640196120469E+03 energy without entropy= -0.640196120469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3845253E-04 (-0.1049907E-03) number of electron 480.0000005 magnetization augmentation part 17.5276249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 2.2578 0.9892 0.7889 free energy = -0.640196082017E+03 energy without entropy= -0.640196082017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1336183E-04 (-0.1869375E-04) number of electron 480.0000005 magnetization augmentation part 17.5276249 magnetization free energy = -0.640196095379E+03 energy without entropy= -0.640196095379E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1633 2 -40.1633 3 -39.4180 4 -39.4180 5 -38.6728 6 -38.6728 7 -42.5086 8 -42.5086 9 -43.4416 10 -43.4416 11 -42.3382 12 -42.3382 13 -97.4066 14 -97.4066 15 -97.6255 16 -97.6255 17 -96.1561 18 -96.1561 19 -97.6568 20 -97.6568 21 -96.3319 22 -96.3319 23 -97.4652 24 -97.4652 25 -96.4042 26 -96.4042 27 -97.4260 28 -97.4260 29 -97.5157 30 -97.5157 31 -78.7479 32 -78.7479 33 -78.9044 34 -78.9044 35 -78.8196 36 -78.8196 37 -78.4357 38 -78.4357 39 -79.4930 40 -79.4930 41 -77.9986 42 -77.9986 43 -80.1613 44 -80.1613 45 -79.2264 46 -79.2264 47 -79.5061 48 -79.5061 49 -78.2588 50 -78.2588 51 -79.9450 52 -79.9450 53 -78.5917 54 -78.5917 55 -79.2405 56 -79.2405 57 -78.6516 58 -78.6516 59 -79.4947 60 -79.4947 61 -78.1930 62 -78.1930 63 -79.2356 64 -79.2356 65 -78.3251 66 -78.3251 67 -42.2369 68 -42.2369 69 -42.1771 70 -42.1771 71 -42.3582 72 -42.3582 73 -42.4084 74 -42.4084 75 -42.4289 76 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----------------------------------------------------------------------------------- total drift: 0.087884 0.000000 0.068352 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6525722142 eV energy without entropy= -647.6525722142 energy(sigma->0) = -647.65257221 d Force = 0.4095630E-02[ 0.285E-02, 0.534E-02] d Energy = 0.4087592E-02 0.804E-05 d Force =-0.1250509E+02[-0.125E+02,-0.125E+02] d Ewald =-0.1250508E+02-0.920E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2443833E-01 (-0.1127211E+01) number of electron 479.9999996 magnetization augmentation part 17.5209807 magnetization free energy = -0.640171643684E+03 energy without entropy= -0.640171643684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2377910E-01 (-0.2557932E-01) number of electron 479.9999996 magnetization augmentation part 17.5235819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8644 0.8644 free energy = -0.640195422782E+03 energy without entropy= -0.640195422782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1126697E-02 (-0.3048304E-03) number of electron 479.9999996 magnetization augmentation part 17.5236866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5992 1.0144 2.1840 free energy = -0.640194296085E+03 energy without entropy= -0.640194296085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2566650E-03 (-0.4515445E-03) number of electron 479.9999996 magnetization augmentation part 17.5225742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 2.2365 0.9963 0.7540 free energy = -0.640194039420E+03 energy without entropy= -0.640194039420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3488049E-04 (-0.8093275E-04) number of electron 479.9999996 magnetization augmentation part 17.5225742 magnetization free energy = -0.640194074301E+03 energy without entropy= -0.640194074301E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1573 2 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6.85013 8.70407 7.36029 -0.006336 -0.031833 -0.025623 14.90963 0.84693 7.36029 -0.006336 0.031833 -0.025623 9.37420 6.19396 12.09568 0.006693 -0.015820 0.001268 1.31470 3.35704 12.09568 0.006693 0.015820 0.001268 9.29681 8.27900 5.26747 0.052108 0.044184 0.016556 1.23731 1.27200 5.26747 0.052108 -0.044184 0.016556 9.33889 6.71984 5.62508 -0.056779 0.096347 -0.013780 1.27939 2.83116 5.62508 -0.056779 -0.096347 -0.013780 9.43440 7.75992 11.86518 0.028452 0.022882 0.002304 1.37490 1.79108 11.86518 0.028452 -0.022882 0.002304 7.22151 5.17512 6.87170 -0.016992 0.001535 -0.011303 15.28101 4.37588 6.87170 -0.016992 -0.001535 -0.011303 7.21264 9.13350 10.39498 -0.003110 -0.024529 0.018113 15.27214 0.41750 10.39498 -0.003110 0.024529 0.018113 6.76505 4.50311 5.51301 0.002165 -0.050806 -0.012850 14.82455 5.04789 5.51301 0.002165 0.050806 -0.012850 6.66317 0.40115 11.62177 0.014664 -0.051750 -0.006665 14.72267 9.14985 11.62177 0.014664 0.051750 -0.006665 ----------------------------------------------------------------------------------- total drift: 0.051688 0.000000 0.082576 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6544028827 eV energy without entropy= -647.6544028827 energy(sigma->0) = -647.65440288 d Force = 0.1650360E-02[-0.240E-02, 0.570E-02] d Energy = 0.1830668E-02-0.180E-03 d Force =-0.2485136E+02[-0.247E+02,-0.250E+02] d Ewald =-0.2485128E+02-0.793E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3800178E-03 (-0.9842407E-01) number of electron 479.9999998 magnetization augmentation part 17.5251855 magnetization free energy = -0.640193659403E+03 energy without entropy= -0.640193659403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2013349E-02 (-0.2130792E-02) number of electron 479.9999998 magnetization augmentation part 17.5249748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8373 0.8373 free energy = -0.640195672752E+03 energy without entropy= -0.640195672752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8833274E-04 (-0.2573023E-04) number of electron 479.9999998 magnetization augmentation part 17.5249748 magnetization free energy = -0.640195584419E+03 energy without entropy= -0.640195584419E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1570 2 -40.1570 3 -39.4324 4 -39.4324 5 -38.6857 6 -38.6857 7 -42.5172 8 -42.5172 9 -43.4460 10 -43.4460 11 -42.3517 12 -42.3517 13 -97.4223 14 -97.4223 15 -97.6267 16 -97.6267 17 -96.1679 18 -96.1679 19 -97.6601 20 -97.6601 21 -96.3426 22 -96.3426 23 -97.4618 24 -97.4618 25 -96.4166 26 -96.4166 27 -97.4416 28 -97.4416 29 -97.5279 30 -97.5279 31 -78.7582 32 -78.7582 33 -78.9138 34 -78.9138 35 -78.8313 36 -78.8313 37 -78.4556 38 -78.4556 39 -79.4897 40 -79.4897 41 -78.0121 42 -78.0121 43 -80.1481 44 -80.1481 45 -79.2169 46 -79.2169 47 -79.5086 48 -79.5086 49 -78.2667 50 -78.2667 51 -79.9449 52 -79.9449 53 -78.6059 54 -78.6059 55 -79.2501 56 -79.2501 57 -78.6689 58 -78.6689 59 -79.4970 60 -79.4970 61 -78.2094 62 -78.2094 63 -79.2469 64 -79.2469 65 -78.3341 66 -78.3341 67 -42.2564 68 -42.2564 69 -42.1841 70 -42.1841 71 -42.3707 72 -42.3707 73 -42.4127 74 -42.4127 75 -42.4585 76 -42.4585 77 -41.4993 78 -41.4993 79 -42.2639 80 -42.2639 81 -42.1107 82 -42.1107 83 -41.1358 84 -41.1358 85 -42.9263 86 -42.9263 87 -41.2794 88 -41.2794 89 -43.2448 90 -43.2448 91 -42.9123 92 -42.9123 93 -43.6305 94 -43.6305 95 -43.9774 96 -43.9774 97 -43.0636 98 -43.0636 99 -42.9611 100 -42.9611 101 -41.6224 102 -41.6224 103 -41.5594 104 -41.5594 105 -42.8340 106 -42.8340 107 -42.6663 108 -42.6663 109 -43.9227 110 -43.9227 111 -41.6667 112 -41.6667 113 -43.1054 114 -43.1054 115 -42.2823 116 -42.2823 117 -42.4746 118 -42.4746 119 -42.1837 120 -42.1837 121 -42.4568 122 -42.4568 123 -41.4781 124 -41.4781 125 -42.9197 126 -42.9197 127 -43.0387 128 -43.0387 129 -41.5477 130 -41.5477 131 -42.5000 132 -42.5000 133 -41.9755 134 -41.9755 135 -42.7553 136 -42.7553 137 -41.6084 138 -41.6084 E-fermi : -3.5285 XC(G=0): -3.6855 alpha+bet : -2.6498 Fermi energy: -3.5284814540 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8788 2.00000 2 -32.8788 2.00000 3 -32.1477 2.00000 4 -32.1477 2.00000 5 -31.4033 2.00000 6 -31.4033 2.00000 7 -24.8200 2.00000 8 -24.8199 2.00000 9 -24.5637 2.00000 10 -24.5636 2.00000 11 -24.1896 2.00000 12 -24.1876 2.00000 13 -24.0978 2.00000 14 -24.0964 2.00000 15 -24.0800 2.00000 16 -24.0783 2.00000 17 -23.9127 2.00000 18 -23.9127 2.00000 19 -23.8160 2.00000 20 -23.8152 2.00000 21 -23.7653 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272 3.0450 0.00000 273 3.0504 0.00000 274 3.0862 0.00000 275 3.1177 0.00000 276 3.1606 0.00000 277 3.2088 0.00000 278 3.2341 0.00000 279 3.2750 0.00000 280 3.3162 0.00000 281 3.3773 0.00000 282 3.4020 0.00000 283 3.4135 0.00000 284 3.4396 0.00000 285 3.4533 0.00000 286 3.4857 0.00000 287 3.4888 0.00000 288 3.5366 0.00000 289 3.5650 0.00000 290 3.5874 0.00000 291 3.6205 0.00000 292 3.6365 0.00000 293 3.6551 0.00000 294 3.7067 0.00000 295 3.7434 0.00000 296 3.8100 0.00000 297 3.8172 0.00000 298 3.8390 0.00000 299 3.8679 0.00000 300 3.8994 0.00000 301 3.9591 0.00000 302 3.9913 0.00000 303 4.0390 0.00000 304 4.0472 0.00000 305 4.0636 0.00000 306 4.0694 0.00000 307 4.1031 0.00000 308 4.1050 0.00000 309 4.1206 0.00000 310 4.1361 0.00000 311 4.1491 0.00000 312 4.1720 0.00000 313 4.1820 0.00000 314 4.2409 0.00000 315 4.2496 0.00000 316 4.2891 0.00000 317 4.3389 0.00000 318 4.3552 0.00000 319 4.3648 0.00000 320 4.4141 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 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0.044403 0.036986 0.021516 1.23816 1.27282 5.26476 0.044403 -0.036986 0.021516 9.33908 6.71920 5.62221 -0.040328 0.073627 -0.006139 1.27958 2.83180 5.62221 -0.040328 -0.073627 -0.006139 9.43490 7.76066 11.86577 0.020663 0.012889 0.002596 1.37540 1.79034 11.86577 0.020663 -0.012889 0.002596 7.22250 5.17497 6.86962 -0.019709 -0.000915 -0.013339 15.28200 4.37603 6.86962 -0.019709 0.000915 -0.013339 7.21300 9.13335 10.39674 -0.003164 -0.022353 0.015921 15.27250 0.41765 10.39674 -0.003164 0.022353 0.015921 6.76587 4.50235 5.51049 0.003737 -0.038087 -0.002172 14.82537 5.04865 5.51049 0.003737 0.038087 -0.002172 6.66278 0.40064 11.62360 0.015051 -0.045045 -0.007550 14.72228 9.15036 11.62360 0.015051 0.045045 -0.007550 ----------------------------------------------------------------------------------- total drift: 0.068960 0.000000 0.044062 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6547824808 eV energy without entropy= -647.6547824808 energy(sigma->0) = -647.65478248 d Force = 0.2487259E-03[-0.212E-03, 0.709E-03] d Energy = 0.3795981E-03-0.131E-03 d Force = 0.7334920E+01[ 0.734E+01, 0.733E+01] d Ewald = 0.7334917E+01 0.291E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1605167E-02 (-0.1857239E+00) number of electron 479.9999993 magnetization augmentation part 17.5214604 magnetization free energy = -0.640194067586E+03 energy without entropy= -0.640194067586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4082348E-02 (-0.4430343E-02) number of electron 479.9999993 magnetization augmentation part 17.5220584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8317 0.8317 free energy = -0.640198149934E+03 energy without entropy= -0.640198149934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2163883E-03 (-0.5431239E-04) number of electron 479.9999993 magnetization augmentation part 17.5224417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5401 1.0286 2.0516 free energy = -0.640197933546E+03 energy without entropy= -0.640197933546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4631468E-04 (-0.7448180E-04) number of electron 479.9999993 magnetization augmentation part 17.5224417 magnetization free energy = -0.640197887231E+03 energy without entropy= -0.640197887231E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1568 2 -40.1568 3 -39.4355 4 -39.4355 5 -38.6882 6 -38.6882 7 -42.5177 8 -42.5177 9 -43.4475 10 -43.4475 11 -42.3543 12 -42.3543 13 -97.4264 14 -97.4264 15 -97.6304 16 -97.6304 17 -96.1723 18 -96.1723 19 -97.6611 20 -97.6611 21 -96.3446 22 -96.3446 23 -97.4593 24 -97.4593 25 -96.4176 26 -96.4176 27 -97.4418 28 -97.4418 29 -97.5307 30 -97.5307 31 -78.7585 32 -78.7585 33 -78.9161 34 -78.9161 35 -78.8347 36 -78.8347 37 -78.4610 38 -78.4610 39 -79.4857 40 -79.4857 41 -78.0123 42 -78.0123 43 -80.1505 44 -80.1505 45 -79.2168 46 -79.2168 47 -79.5108 48 -79.5108 49 -78.2678 50 -78.2678 51 -79.9490 52 -79.9490 53 -78.6071 54 -78.6071 55 -79.2467 56 -79.2467 57 -78.6704 58 -78.6704 59 -79.4949 60 -79.4949 61 -78.2111 62 -78.2111 63 -79.2478 64 -79.2478 65 -78.3381 66 -78.3381 67 -42.2516 68 -42.2516 69 -42.1955 70 -42.1955 71 -42.3782 72 -42.3782 73 -42.4166 74 -42.4166 75 -42.4589 76 -42.4589 77 -41.5113 78 -41.5113 79 -42.2724 80 -42.2724 81 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6.72067 7.22887 5.12124 -0.004247 0.006495 -0.016629 14.78017 2.32213 5.12124 -0.004247 -0.006495 -0.016629 6.78461 7.16668 12.16219 -0.040408 0.078779 0.071554 14.84411 2.38432 12.16219 -0.040408 -0.078779 0.071554 11.88690 2.34752 8.42555 0.012376 -0.005032 -0.003777 3.82740 7.20348 8.42555 0.012376 0.005032 -0.003777 2.60756 9.24489 4.62257 -0.013354 0.008682 0.018857 10.66706 0.30611 4.62257 -0.013354 -0.008682 0.018857 2.75577 4.96538 12.36640 0.001609 0.007266 0.004532 10.81527 4.58562 12.36640 0.001609 -0.007266 0.004532 2.43203 4.68886 4.83090 0.001141 -0.002340 0.016933 10.49153 4.86214 4.83090 0.001141 0.002340 0.016933 2.65997 0.10522 12.19563 -0.001158 0.018891 -0.017208 10.71947 9.44578 12.19563 -0.001158 -0.018891 -0.017208 6.93875 2.61514 4.36496 -0.000646 -0.012782 0.005213 14.99825 6.93586 4.36496 -0.000646 0.012782 0.005213 6.70733 2.43311 12.11884 0.000482 -0.004145 -0.012148 14.76683 7.11789 12.11884 0.000482 0.004145 -0.012148 0.23537 9.43827 8.54695 0.001281 0.005341 0.002339 8.29487 0.11273 8.54695 0.001281 -0.005341 0.002339 0.20609 4.98275 8.58438 -0.022172 -0.011189 0.004737 8.26559 4.56825 8.58438 -0.022172 0.011189 0.004737 2.04546 2.44651 8.39310 0.021039 -0.030367 0.005644 10.10496 7.10449 8.39310 0.021039 0.030367 0.005644 6.16427 2.31800 8.31534 0.009742 -0.014627 0.014712 14.22377 7.23300 8.31534 0.009742 0.014627 0.014712 4.09937 4.22101 7.53181 -0.009285 0.052549 0.030108 12.15887 5.32999 7.53181 -0.009285 -0.052549 0.030108 4.05883 0.61665 9.50615 -0.008876 -0.009145 -0.008064 12.11833 8.93435 9.50615 -0.008876 0.009145 -0.008064 4.23293 1.48016 6.61096 -0.016996 0.017973 0.048193 12.29243 8.07084 6.61096 -0.016996 -0.017973 0.048193 4.38558 3.40842 10.34249 -0.009912 -0.005276 -0.002013 12.44508 6.14258 10.34249 -0.009912 0.005276 -0.002013 7.40333 6.18155 3.31498 -0.023524 -0.082721 0.048426 15.46283 3.36945 3.31498 -0.023524 0.082721 0.048426 7.29639 8.18460 14.01229 0.032991 -0.006853 -0.044746 15.35589 1.36640 14.01229 0.032991 0.006853 -0.044746 4.76066 6.91049 4.50301 0.012205 -0.022992 0.009171 12.82016 2.64051 4.50301 0.012205 0.022992 0.009171 4.78738 7.36157 12.69878 -0.008011 -0.001657 -0.006983 12.84688 2.18943 12.69878 -0.008011 0.001657 -0.006983 6.76809 9.00367 3.95889 0.006927 0.029326 -0.044576 14.82759 0.54733 3.95889 0.006927 -0.029326 -0.044576 6.79032 5.34079 13.14284 -0.012643 -0.009288 0.011719 14.84982 4.21021 13.14284 -0.012643 0.009288 0.011719 6.15631 8.34003 6.74241 0.038968 0.012497 0.012270 14.21581 1.21097 6.74241 0.038968 -0.012497 0.012270 6.33583 6.34382 10.34553 0.014806 -0.006841 -0.012390 14.39533 3.20718 10.34553 0.014806 0.006841 -0.012390 8.74135 7.48237 5.44835 -0.001042 -0.021978 0.006965 0.68185 2.06863 5.44835 -0.001042 0.021978 0.006965 8.82052 6.98076 11.85395 -0.006612 -0.007493 0.005846 0.76102 2.57024 11.85395 -0.006612 0.007493 0.005846 6.81626 5.37005 5.98501 -0.001114 0.026295 0.015963 14.87576 4.18095 5.98501 -0.001114 -0.026295 0.015963 6.77821 9.02841 11.27026 -0.011043 0.001564 0.002696 14.83771 0.52259 11.27026 -0.011043 -0.001564 0.002696 9.53873 6.31033 8.53462 -0.009659 -0.000984 0.012555 1.47923 3.24067 8.53462 -0.009659 0.000984 0.012555 9.55168 7.90039 8.57711 -0.010329 -0.028237 0.005725 1.49218 1.65061 8.57711 -0.010329 0.028237 0.005725 6.71615 3.12095 8.48486 -0.018250 0.005597 -0.011062 14.77565 6.43005 8.48486 -0.018250 -0.005597 -0.011062 6.70667 1.55717 8.63490 -0.014011 0.008254 -0.013484 14.76617 7.99383 8.63490 -0.014011 -0.008254 -0.013484 11.62764 5.25308 6.70766 -0.026788 0.033495 -0.058424 3.56814 4.29792 6.70766 -0.026788 -0.033495 -0.058424 11.72831 9.00258 10.42582 0.005328 0.057197 -0.009133 3.66881 0.54842 10.42582 0.005328 -0.057197 -0.009133 4.06056 5.11964 7.94083 0.031702 -0.026770 0.041556 12.12006 4.43136 7.94083 0.031702 0.026770 0.041556 3.98698 9.26617 9.11819 -0.007189 0.014695 0.037380 12.04648 0.28483 9.11819 -0.007189 -0.014695 0.037380 11.84281 5.63062 10.95667 0.004623 0.005852 -0.019200 3.78331 3.92038 10.95667 0.004623 -0.005852 -0.019200 11.78553 8.85192 6.28227 -0.022963 0.019351 -0.018442 3.72603 0.69908 6.28227 -0.022963 -0.019351 -0.018442 5.12601 3.07648 10.92084 -0.000602 0.003410 0.000467 13.18551 6.47452 10.92084 -0.000602 -0.003410 0.000467 5.17986 1.24541 6.55651 0.010431 -0.026884 0.002888 13.23936 8.30559 6.55651 0.010431 0.026884 0.002888 0.16120 1.06291 13.92349 0.031431 -0.005057 -0.027304 8.22070 8.48809 13.92349 0.031431 0.005057 -0.027304 0.12227 3.89409 3.60804 -0.007541 -0.038066 -0.024957 8.18177 5.65691 3.60804 -0.007541 0.038066 -0.024957 6.75749 5.51777 3.00788 0.077280 0.028766 0.016161 14.81699 4.03323 3.00788 0.077280 -0.028766 0.016161 6.77248 8.98514 14.19312 -0.014265 0.002580 -0.019431 14.83198 0.56586 14.19312 -0.014265 -0.002580 -0.019431 12.23433 3.40812 4.71076 0.019670 -0.039752 -0.013273 4.17483 6.14288 4.71076 0.019670 0.039752 -0.013273 12.25779 1.40222 12.57591 0.010688 -0.013083 -0.018238 4.19829 8.14878 12.57591 0.010688 0.013083 -0.018238 4.18724 6.57058 12.68437 -0.004512 -0.030228 -0.022706 12.24674 2.98042 12.68437 -0.004512 0.030228 -0.022706 4.14849 7.68678 4.44108 0.005352 0.002075 -0.003815 12.20799 1.86422 4.44108 0.005352 -0.002075 -0.003815 6.34087 5.27147 14.00012 -0.001143 0.004273 -0.027567 14.40037 4.27953 14.00012 -0.001143 -0.004273 -0.027567 7.27980 8.91511 3.13724 0.012683 -0.028162 0.007559 15.33930 0.63589 3.13724 0.012683 0.028162 0.007559 6.78516 4.42144 12.75698 -0.008632 -0.012871 -0.001555 14.84466 5.12956 12.75698 -0.008632 0.012871 -0.001555 6.87845 0.40189 4.23059 -0.016363 0.030141 0.025133 14.93795 9.14911 4.23059 -0.016363 -0.030141 0.025133 5.49627 6.48629 9.85998 -0.012977 0.007675 -0.008925 13.55577 3.06471 9.85998 -0.012977 -0.007675 -0.008925 5.41963 7.98005 7.30946 -0.016781 -0.016484 0.007809 13.47913 1.57095 7.30946 -0.016781 0.016484 0.007809 6.90009 5.73382 9.81890 0.007365 -0.009879 -0.014594 14.95959 3.81718 9.81890 0.007365 0.009879 -0.014594 6.84961 8.70432 7.35991 0.009565 -0.024746 -0.014899 14.90911 0.84668 7.35991 0.009565 0.024746 -0.014899 9.37431 6.19361 12.09539 0.000830 -0.009706 -0.000319 1.31481 3.35739 12.09539 0.000830 0.009706 -0.000319 9.29702 8.27964 5.26851 0.022699 0.004196 0.024073 1.23752 1.27136 5.26851 0.022699 -0.004196 0.024073 9.33841 6.72081 5.62588 -0.026263 0.053636 -0.003845 1.27891 2.83019 5.62588 -0.026263 -0.053636 -0.003845 9.43447 7.75983 11.86503 0.018378 0.010998 0.001869 1.37497 1.79117 11.86503 0.018378 -0.010998 0.001869 7.22101 5.17516 6.87218 -0.006113 0.000829 0.012871 15.28051 4.37584 6.87218 -0.006113 -0.000829 0.012871 7.21250 9.13331 10.39462 0.007277 -0.019928 -0.003014 15.27200 0.41769 10.39462 0.007277 0.019928 -0.003014 6.76484 4.50293 5.51374 0.003644 -0.012348 0.004527 14.82434 5.04807 5.51374 0.003644 0.012348 0.004527 6.66345 0.40082 11.62115 0.012045 -0.027421 0.000548 14.72295 9.15018 11.62115 0.012045 0.027421 0.000548 ----------------------------------------------------------------------------------- total drift: 0.073104 -0.000000 0.117424 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6587227627 eV energy without entropy= -647.6587227627 energy(sigma->0) = -647.65872276 d Force = 0.3701218E-02[ 0.209E-02, 0.531E-02] d Energy = 0.3940282E-02-0.239E-03 d Force =-0.1417911E+02[-0.142E+02,-0.142E+02] d Ewald =-0.1417910E+02-0.105E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003940 1 .order -0.003701 -0.005314 -0.002089 (g-gl).g = 0.213E-01 g.g = 0.229E-01 gl.gl = 0.226E-01 g(Force) = 0.229E-01 g(Stress)= 0.000E+00 ortho = 0.133E-02 gamma = 0.94283 trial = 0.21961 opt step = 0.36182 (harmonic = 0.36182) maximal distance =0.01044590 next E = -647.659160 (d E = -0.00438) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1326913E-02 (-0.7720425E-01) number of electron 479.9999991 magnetization augmentation part 17.5203712 magnetization free energy = -0.640196606633E+03 energy without entropy= -0.640196606633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1603894E-02 (-0.1791663E-02) number of electron 479.9999991 magnetization augmentation part 17.5207451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9054 0.9054 free energy = -0.640198210527E+03 energy without entropy= -0.640198210527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6147356E-04 (-0.2435877E-04) number of electron 479.9999991 magnetization augmentation part 17.5207451 magnetization free energy = -0.640198149053E+03 energy without entropy= -0.640198149053E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1565 2 -40.1565 3 -39.4373 4 -39.4373 5 -38.6896 6 -38.6896 7 -42.5179 8 -42.5179 9 -43.4485 10 -43.4485 11 -42.3558 12 -42.3558 13 -97.4282 14 -97.4282 15 -97.6321 16 -97.6321 17 -96.1740 18 -96.1740 19 -97.6620 20 -97.6620 21 -96.3465 22 -96.3465 23 -97.4570 24 -97.4570 25 -96.4175 26 -96.4175 27 -97.4417 28 -97.4417 29 -97.5329 30 -97.5329 31 -78.7606 32 -78.7606 33 -78.9171 34 -78.9171 35 -78.8372 36 -78.8372 37 -78.4616 38 -78.4616 39 -79.4818 40 -79.4818 41 -78.0153 42 -78.0153 43 -80.1448 44 -80.1448 45 -79.2117 46 -79.2117 47 -79.5125 48 -79.5125 49 -78.2688 50 -78.2688 51 -79.9493 52 -79.9493 53 -78.6114 54 -78.6114 55 -79.2525 56 -79.2525 57 -78.6697 58 -78.6697 59 -79.4988 60 -79.4988 61 -78.2147 62 -78.2147 63 -79.2511 64 -79.2511 65 -78.3370 66 -78.3370 67 -42.2475 68 -42.2475 69 -42.2039 70 -42.2039 71 -42.3827 72 -42.3827 73 -42.4194 74 -42.4194 75 -42.4578 76 -42.4578 77 -41.5194 78 -41.5194 79 -42.2787 80 -42.2787 81 -42.1124 82 -42.1124 83 -41.1223 84 -41.1223 85 -42.9095 86 -42.9095 87 -41.2794 88 -41.2794 89 -43.2022 90 -43.2022 91 -42.8846 92 -42.8846 93 -43.6547 94 -43.6547 95 -43.9912 96 -43.9912 97 -43.0689 98 -43.0689 99 -42.9568 100 -42.9568 101 -41.6241 102 -41.6241 103 -41.5519 104 -41.5519 105 -42.8367 106 -42.8367 107 -42.6632 108 -42.6632 109 -43.8974 110 -43.8974 111 -41.6724 112 -41.6724 113 -43.1365 114 -43.1365 115 -42.2877 116 -42.2877 117 -42.4476 118 -42.4476 119 -42.1757 120 -42.1757 121 -42.4570 122 -42.4570 123 -41.4779 124 -41.4779 125 -42.9031 126 -42.9031 127 -43.0489 128 -43.0489 129 -41.5492 130 -41.5492 131 -42.5204 132 -42.5204 133 -41.9915 134 -41.9915 135 -42.7419 136 -42.7419 137 -41.6218 138 -41.6218 E-fermi : -3.5291 XC(G=0): -3.6835 alpha+bet : -2.6498 Fermi energy: -3.5291238743 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8785 2.00000 2 -32.8785 2.00000 3 -32.1524 2.00000 4 -32.1524 2.00000 5 -31.4073 2.00000 6 -31.4073 2.00000 7 -24.8336 2.00000 8 -24.8335 2.00000 9 -24.5686 2.00000 10 -24.5685 2.00000 11 -24.1680 2.00000 12 -24.1649 2.00000 13 -24.0976 2.00000 14 -24.0947 2.00000 15 -24.0785 2.00000 16 -24.0772 2.00000 17 -23.9018 2.00000 18 -23.9017 2.00000 19 -23.8191 2.00000 20 -23.8183 2.00000 21 -23.7592 2.00000 22 -23.7589 2.00000 23 -23.5726 2.00000 24 -23.5711 2.00000 25 -23.4939 2.00000 26 -23.4918 2.00000 27 -23.3433 2.00000 28 -23.3426 2.00000 29 -23.3233 2.00000 30 -23.3222 2.00000 31 -23.2114 2.00000 32 -23.2113 2.00000 33 -23.0371 2.00000 34 -23.0366 2.00000 35 -22.9532 2.00000 36 -22.9529 2.00000 37 -22.8033 2.00000 38 -22.8015 2.00000 39 -22.7444 2.00000 40 -22.7431 2.00000 41 -22.5393 2.00000 42 -22.5390 2.00000 43 -17.2965 2.00000 44 -17.2954 2.00000 45 -17.2453 2.00000 46 -17.2310 2.00000 47 -17.1623 2.00000 48 -17.1596 2.00000 49 -17.0714 2.00000 50 -17.0712 2.00000 51 -17.0501 2.00000 52 -17.0473 2.00000 53 -17.0140 2.00000 54 -16.9934 2.00000 55 -16.4011 2.00000 56 -16.4003 2.00000 57 -16.2773 2.00000 58 -16.2770 2.00000 59 -16.2292 2.00000 60 -16.2243 2.00000 61 -16.0214 2.00000 62 -16.0210 2.00000 63 -15.9243 2.00000 64 -15.9230 2.00000 65 -15.7806 2.00000 66 -15.7796 2.00000 67 -15.6389 2.00000 68 -15.6366 2.00000 69 -15.6098 2.00000 70 -15.6096 2.00000 71 -15.5896 2.00000 72 -15.5872 2.00000 73 -14.8847 2.00000 74 -14.8839 2.00000 75 -14.8605 2.00000 76 -14.8597 2.00000 77 -14.8206 2.00000 78 -14.8205 2.00000 79 -12.5487 2.00000 80 -12.5417 2.00000 81 -12.3408 2.00000 82 -12.3408 2.00000 83 -12.0889 2.00000 84 -12.0871 2.00000 85 -12.0385 2.00000 86 -12.0284 2.00000 87 -11.8848 2.00000 88 -11.8496 2.00000 89 -11.6792 2.00000 90 -11.6704 2.00000 91 -11.6590 2.00000 92 -11.6553 2.00000 93 -11.6463 2.00000 94 -11.6365 2.00000 95 -11.4793 2.00000 96 -11.4792 2.00000 97 -11.3286 2.00000 98 -11.3056 2.00000 99 -11.2922 2.00000 100 -11.2898 2.00000 101 -11.2151 2.00000 102 -11.1915 2.00000 103 -11.0759 2.00000 104 -11.0732 2.00000 105 -10.9093 2.00000 106 -10.9061 2.00000 107 -10.8557 2.00000 108 -10.8234 2.00000 109 -10.7370 2.00000 110 -10.6265 2.00000 111 -10.5207 2.00000 112 -10.4482 2.00000 113 -10.3607 2.00000 114 -10.3590 2.00000 115 -10.2606 2.00000 116 -10.2239 2.00000 117 -9.5599 2.00000 118 -9.5020 2.00000 119 -9.3095 2.00000 120 -9.3044 2.00000 121 -9.2728 2.00000 122 -9.2417 2.00000 123 -9.2406 2.00000 124 -9.1595 2.00000 125 -9.1577 2.00000 126 -9.1019 2.00000 127 -8.7791 2.00000 128 -8.7068 2.00000 129 -8.6973 2.00000 130 -8.6849 2.00000 131 -8.6460 2.00000 132 -8.5286 2.00000 133 -8.4770 2.00000 134 -8.4566 2.00000 135 -8.4018 2.00000 136 -8.3937 2.00000 137 -8.3928 2.00000 138 -8.3339 2.00000 139 -8.2004 2.00000 140 -8.1994 2.00000 141 -8.1046 2.00000 142 -8.0077 2.00000 143 -7.9564 2.00000 144 -7.8867 2.00000 145 -7.8591 2.00000 146 -7.8258 2.00000 147 -7.7885 2.00000 148 -7.7878 2.00000 149 -7.6626 2.00000 150 -7.5255 2.00000 151 -7.1944 2.00000 152 -7.1787 2.00000 153 -6.8691 2.00000 154 -6.8525 2.00000 155 -6.6416 2.00000 156 -6.6234 2.00000 157 -6.5244 2.00000 158 -6.5067 2.00000 159 -6.4732 2.00000 160 -6.4675 2.00000 161 -6.2972 2.00000 162 -6.2693 2.00000 163 -6.2294 2.00000 164 -6.1903 2.00000 165 -6.1833 2.00000 166 -6.1692 2.00000 167 -6.0640 2.00000 168 -6.0525 2.00000 169 -5.8810 2.00000 170 -5.8742 2.00000 171 -5.7893 2.00000 172 -5.7799 2.00000 173 -5.7441 2.00000 174 -5.6942 2.00000 175 -5.6332 2.00000 176 -5.5778 2.00000 177 -5.5765 2.00000 178 -5.5520 2.00000 179 -5.5159 2.00000 180 -5.4995 2.00000 181 -5.4815 2.00000 182 -5.4805 2.00000 183 -5.4454 2.00000 184 -5.4425 2.00000 185 -5.4269 2.00000 186 -5.4249 2.00000 187 -5.4104 2.00000 188 -5.3861 2.00000 189 -5.3713 2.00000 190 -5.3512 2.00000 191 -5.3419 2.00000 192 -5.3402 2.00000 193 -5.3172 2.00000 194 -5.2950 2.00000 195 -5.2906 2.00000 196 -5.2885 2.00000 197 -5.2539 2.00000 198 -5.2538 2.00000 199 -5.2496 2.00000 200 -5.2385 2.00000 201 -5.2272 2.00000 202 -5.2010 2.00000 203 -5.1915 2.00000 204 -5.1699 2.00000 205 -5.1445 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0.110E+02 -.685E+02 -.120E+03 -.120E+02 0.755E+02 0.122E+03 0.977E+00 -.700E+01 -.276E+01 -.134E-02 -.780E-03 0.156E-02 0.110E+02 0.685E+02 -.120E+03 -.120E+02 -.755E+02 0.122E+03 0.977E+00 0.700E+01 -.276E+01 -.134E-02 0.780E-03 0.156E-02 ----------------------------------------------------------------------------------------------- -.229E+02 0.701E-10 -.706E+02 -.218E-12 0.142E-13 -.557E-11 0.230E+02 0.000E+00 0.707E+02 -.142E-01 -.177E-10 -.143E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01793 2.29815 3.88356 -0.017935 -0.012788 0.006098 12.07743 7.25285 3.88356 -0.017935 0.012788 0.006098 1.22854 7.15990 6.51898 0.000149 -0.005087 0.003542 9.28804 2.39110 6.51898 0.000149 0.005087 0.003542 1.43758 7.18884 10.75615 -0.014191 0.013038 -0.004017 9.49708 2.36216 10.75615 -0.014191 -0.013038 -0.004017 4.08543 2.43958 8.60313 0.005291 0.051792 -0.047184 12.14493 7.11142 8.60313 0.005291 -0.051792 -0.047184 6.72089 7.22881 5.12180 -0.005464 0.008264 -0.018549 14.78039 2.32219 5.12180 -0.005464 -0.008264 -0.018549 6.78488 7.16669 12.16186 -0.043102 0.083486 0.071979 14.84438 2.38431 12.16186 -0.043102 -0.083486 0.071979 11.88710 2.34734 8.42493 0.013371 -0.006769 -0.005932 3.82760 7.20366 8.42493 0.013371 0.006769 -0.005932 2.60823 9.24589 4.62176 -0.015915 0.005426 0.020161 10.66773 0.30511 4.62176 -0.015915 -0.005426 0.020161 2.75548 4.96574 12.36597 0.003635 0.007175 0.001811 10.81498 4.58526 12.36597 0.003635 -0.007175 0.001811 2.43188 4.68726 4.82981 0.001196 -0.001475 0.017626 10.49138 4.86374 4.82981 0.001196 0.001475 0.017626 2.65931 0.10553 12.19647 -0.002758 0.019761 -0.016063 10.71881 9.44547 12.19647 -0.002758 -0.019761 -0.016063 6.93886 2.61542 4.36516 -0.000971 -0.010008 0.005911 14.99836 6.93558 4.36516 -0.000971 0.010008 0.005911 6.70728 2.43397 12.11801 0.000640 -0.003467 -0.013064 14.76678 7.11703 12.11801 0.000640 0.003467 -0.013064 0.23466 9.43870 8.54646 0.000842 0.004724 0.000917 8.29416 0.11230 8.54646 0.000842 -0.004724 0.000917 0.20606 4.98228 8.58505 -0.021281 -0.010714 0.007381 8.26556 4.56872 8.58505 -0.021281 0.010714 0.007381 2.04525 2.44658 8.39222 0.025103 0.010229 0.004688 10.10475 7.10442 8.39222 0.025103 -0.010229 0.004688 6.16441 2.31801 8.31486 0.000139 -0.018455 0.007460 14.22391 7.23299 8.31486 0.000139 0.018455 0.007460 4.09931 4.22048 7.53177 -0.013098 0.044162 0.013240 12.15881 5.33052 7.53177 -0.013098 -0.044162 0.013240 4.05814 0.61648 9.50652 -0.008809 -0.004521 -0.024723 12.11764 8.93452 9.50652 -0.008809 0.004521 -0.024723 4.23175 1.47869 6.61208 0.016991 -0.019756 0.037906 12.29125 8.07231 6.61208 0.016991 0.019756 0.037906 4.38581 3.40815 10.34175 -0.019392 0.006875 0.016465 12.44531 6.14285 10.34175 -0.019392 -0.006875 0.016465 7.40551 6.17977 3.31702 -0.011902 -0.050052 0.060734 15.46501 3.37123 3.31702 -0.011902 0.050052 0.060734 7.29692 8.18613 14.01189 0.074690 -0.001430 -0.057047 15.35642 1.36487 14.01189 0.074690 0.001430 -0.057047 4.76112 6.90981 4.50252 0.010123 -0.035814 0.007723 12.82062 2.64119 4.50252 0.010123 0.035814 0.007723 4.78757 7.36237 12.70007 -0.011155 -0.013255 -0.005511 12.84707 2.18863 12.70007 -0.011155 0.013255 -0.005511 6.76888 9.00382 3.95865 0.027244 -0.013711 -0.094042 14.82838 0.54718 3.95865 0.027244 0.013711 -0.094042 6.79030 5.34150 13.14274 -0.013923 -0.010099 0.033862 14.84980 4.20950 13.14274 -0.013923 0.010099 0.033862 6.15510 8.34200 6.74106 0.004712 -0.005309 0.027235 14.21460 1.20900 6.74106 0.004712 0.005309 0.027235 6.33529 6.34359 10.34551 0.017914 -0.009446 -0.012645 14.39479 3.20741 10.34551 0.017914 0.009446 -0.012645 8.74065 7.48292 5.45151 0.005615 0.018304 0.006329 0.68115 2.06808 5.45151 0.005615 -0.018304 0.006329 8.82032 6.98010 11.85310 0.000881 -0.013077 0.007468 0.76082 2.57090 11.85310 0.000881 0.013077 0.007468 6.81585 5.37091 5.98711 -0.011581 0.017203 -0.006688 14.87535 4.18009 5.98711 -0.011581 -0.017203 -0.006688 6.77890 9.02878 11.26909 -0.012775 -0.011561 0.005666 14.83840 0.52222 11.26909 -0.012775 0.011561 0.005666 9.53864 6.30981 8.53461 -0.001259 0.014877 0.010193 1.47914 3.24119 8.53461 -0.001259 -0.014877 0.010193 9.55202 7.90003 8.57581 -0.026718 -0.009719 0.011521 1.49252 1.65097 8.57581 -0.026718 0.009719 0.011521 6.71591 3.12076 8.48513 -0.012768 0.011608 -0.008966 14.77541 6.43024 8.48513 -0.012768 -0.011608 -0.008966 6.70624 1.55694 8.63438 -0.008916 0.005611 -0.011517 14.76574 7.99406 8.63438 -0.008916 -0.005611 -0.011517 11.62727 5.25356 6.70757 -0.021109 0.037071 -0.051674 3.56777 4.29744 6.70757 -0.021109 -0.037071 -0.051674 11.72766 9.00247 10.42571 -0.000033 0.060979 0.004085 3.66816 0.54853 10.42571 -0.000033 -0.060979 0.004085 4.06071 5.11903 7.93999 0.032837 -0.013675 0.050634 12.12021 4.43197 7.93999 0.032837 0.013675 0.050634 3.98625 9.26622 9.11779 -0.007692 0.018113 0.042312 12.04575 0.28478 9.11779 -0.007692 -0.018113 0.042312 11.84273 5.63045 10.95622 0.015295 0.015650 -0.033637 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7.35917 0.014393 -0.023904 -0.015653 14.90763 0.84539 7.35917 0.014393 0.023904 -0.015653 9.37445 6.19300 12.09454 -0.003435 -0.005645 -0.001363 1.31495 3.35800 12.09454 -0.003435 0.005645 -0.001363 9.29662 8.28058 5.27094 0.008306 -0.016533 0.026817 1.23712 1.27042 5.27094 0.008306 0.016533 0.026817 9.33797 6.72185 5.62825 -0.018180 0.041473 -0.001363 1.27847 2.82915 5.62825 -0.018180 -0.041473 -0.001363 9.43420 7.75930 11.86455 0.016772 0.009570 0.001235 1.37470 1.79170 11.86455 0.016772 -0.009570 0.001235 7.22004 5.17529 6.87384 0.001989 0.002060 0.029074 15.27954 4.37571 6.87384 0.001989 -0.002060 0.029074 7.21218 9.13328 10.39325 0.014210 -0.018219 -0.015096 15.27168 0.41772 10.39325 0.014210 0.018219 -0.015096 6.76418 4.50331 5.51585 0.003331 0.003930 0.008838 14.82368 5.04769 5.51585 0.003331 -0.003930 0.008838 6.66388 0.40094 11.61956 0.010553 -0.015860 0.005262 14.72338 9.15006 11.61956 0.010553 0.015860 0.005262 ----------------------------------------------------------------------------------- total drift: 0.059542 0.000000 0.126033 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6600360432 eV energy without entropy= -647.6600360432 energy(sigma->0) = -647.66003604 d Force = 0.1003510E-02[ 0.655E-03, 0.135E-02] d Energy = 0.1313280E-02-0.310E-03 d Force =-0.9167882E+01[-0.916E+01,-0.917E+01] d Ewald =-0.9167881E+01-0.762E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.8329356E-02 (-0.3033946E+00) number of electron 479.9999989 magnetization augmentation part 17.5172449 magnetization free energy = -0.640189881171E+03 energy without entropy= -0.640189881171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6126049E-02 (-0.6777995E-02) number of electron 479.9999989 magnetization augmentation part 17.5179608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8929 0.8929 free energy = -0.640196007220E+03 energy without entropy= -0.640196007220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2714935E-03 (-0.9266440E-04) number of electron 479.9999989 magnetization augmentation part 17.5184419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5665 1.0290 2.1041 free energy = -0.640195735726E+03 energy without entropy= -0.640195735726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2980735E-04 (-0.1036305E-03) number of electron 479.9999989 magnetization augmentation part 17.5182345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3640 2.2719 0.9678 0.8524 free energy = -0.640195705919E+03 energy without entropy= -0.640195705919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1853691E-04 (-0.1877700E-04) number of electron 479.9999989 magnetization augmentation part 17.5182345 magnetization free energy = -0.640195724456E+03 energy without entropy= -0.640195724456E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1537 2 -40.1537 3 -39.4455 4 -39.4455 5 -38.6948 6 -38.6948 7 -42.5185 8 -42.5185 9 -43.4520 10 -43.4520 11 -42.3614 12 -42.3614 13 -97.4370 14 -97.4370 15 -97.6380 16 -97.6380 17 -96.1823 18 -96.1823 19 -97.6632 20 -97.6632 21 -96.3498 22 -96.3498 23 -97.4544 24 -97.4544 25 -96.4211 26 -96.4211 27 -97.4434 28 -97.4434 29 -97.5368 30 -97.5368 31 -78.7614 32 -78.7614 33 -78.9209 34 -78.9209 35 -78.8432 36 -78.8432 37 -78.4711 38 -78.4711 39 -79.4753 40 -79.4753 41 -78.0177 42 -78.0177 43 -80.1453 44 -80.1453 45 -79.2078 46 -79.2078 47 -79.5176 48 -79.5176 49 -78.2716 50 -78.2716 51 -79.9540 52 -79.9540 53 -78.6148 54 -78.6148 55 -79.2486 56 -79.2486 57 -78.6730 58 -78.6730 59 -79.4974 60 -79.4974 61 -78.2183 62 -78.2183 63 -79.2544 64 -79.2544 65 -78.3438 66 -78.3438 67 -42.2395 68 -42.2395 69 -42.2207 70 -42.2207 71 -42.3937 72 -42.3937 73 -42.4260 74 -42.4260 75 -42.4585 76 -42.4585 77 -41.5373 78 -41.5373 79 -42.2957 80 -42.2957 81 -42.1179 82 -42.1179 83 -41.1168 84 -41.1168 85 -42.8888 86 -42.8888 87 -41.2802 88 -41.2802 89 -43.1712 90 -43.1712 91 -42.8568 92 -42.8568 93 -43.6567 94 -43.6567 95 -44.0065 96 -44.0065 97 -43.0662 98 -43.0662 99 -42.9566 100 -42.9566 101 -41.6249 102 -41.6249 103 -41.5514 104 -41.5514 105 -42.8448 106 -42.8448 107 -42.6630 108 -42.6630 109 -43.8750 110 -43.8750 111 -41.6807 112 -41.6807 113 -43.1614 114 -43.1614 115 -42.2923 116 -42.2923 117 -42.4278 118 -42.4278 119 -42.1721 120 -42.1721 121 -42.4594 122 -42.4594 123 -41.4789 124 -41.4789 125 -42.8927 126 -42.8927 127 -43.0583 128 -43.0583 129 -41.5541 130 -41.5541 131 -42.5309 132 -42.5309 133 -41.9987 134 -41.9987 135 -42.7397 136 -42.7397 137 -41.6362 138 -41.6362 E-fermi : -3.5290 XC(G=0): -3.6836 alpha+bet : -2.6498 Fermi energy: -3.5290113306 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8756 2.00000 2 -32.8756 2.00000 3 -32.1603 2.00000 4 -32.1603 2.00000 5 -31.4124 2.00000 6 -31.4124 2.00000 7 -24.8427 2.00000 8 -24.8426 2.00000 9 -24.5722 2.00000 10 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0.111E+02 -.686E+02 -.120E+03 -.120E+02 0.757E+02 0.122E+03 0.984E+00 -.702E+01 -.277E+01 0.316E-04 0.113E-02 -.961E-03 0.111E+02 0.686E+02 -.120E+03 -.120E+02 -.757E+02 0.122E+03 0.984E+00 0.702E+01 -.277E+01 0.316E-04 -.113E-02 -.961E-03 ----------------------------------------------------------------------------------------------- -.227E+02 -.323E-11 -.698E+02 -.162E-12 0.711E-13 -.435E-11 0.227E+02 0.000E+00 0.698E+02 -.297E-02 -.182E-11 0.315E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01810 2.29605 3.88173 -0.012349 -0.009961 0.008081 12.07760 7.25495 3.88173 -0.012349 0.009961 0.008081 1.22774 7.15808 6.52016 0.004081 -0.000500 -0.004457 9.28724 2.39292 6.52016 0.004081 0.000500 -0.004457 1.43756 7.19030 10.75694 -0.014646 0.013675 -0.008332 9.49706 2.36070 10.75694 -0.014646 -0.013675 -0.008332 4.08516 2.43866 8.60335 0.004867 0.051570 -0.058278 12.14466 7.11234 8.60335 0.004867 -0.051570 -0.058278 6.72134 7.22868 5.12294 -0.007600 0.014032 -0.021582 14.78084 2.32232 5.12294 -0.007600 -0.014032 -0.021582 6.78542 7.16672 12.16120 -0.051185 0.095692 0.073952 14.84492 2.38428 12.16120 -0.051185 -0.095692 0.073952 11.88751 2.34697 8.42368 0.012478 -0.008316 -0.005983 3.82801 7.20403 8.42368 0.012478 0.008316 -0.005983 2.60957 9.24791 4.62015 -0.024083 -0.006179 0.025518 10.66907 0.30309 4.62015 -0.024083 0.006179 0.025518 2.75489 4.96646 12.36510 0.008986 0.006571 -0.002129 10.81439 4.58454 12.36510 0.008986 -0.006571 -0.002129 2.43158 4.68405 4.82763 0.002782 0.006038 0.023899 10.49108 4.86695 4.82763 0.002782 -0.006038 0.023899 2.65798 0.10613 12.19815 -0.004148 0.020591 -0.016127 10.71748 9.44487 12.19815 -0.004148 -0.020591 -0.016127 6.93908 2.61599 4.36556 -0.000860 -0.003165 0.008814 14.99858 6.93501 4.36556 -0.000860 0.003165 0.008814 6.70717 2.43568 12.11636 0.001226 -0.005149 -0.011541 14.76667 7.11532 12.11636 0.001226 0.005149 -0.011541 0.23324 9.43957 8.54549 0.004692 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0.164348 -0.018194 -0.078441 4.76205 6.90843 4.50153 0.002124 -0.054908 0.008156 12.82155 2.64257 4.50153 0.002124 0.054908 0.008156 4.78794 7.36398 12.70265 -0.037709 -0.044656 -0.025004 12.84744 2.18702 12.70265 -0.037709 0.044656 -0.025004 6.77047 9.00411 3.95816 0.079553 -0.095173 -0.207685 14.82997 0.54689 3.95816 0.079553 0.095173 -0.207685 6.79027 5.34292 13.14255 -0.025507 -0.001971 0.056086 14.84977 4.20808 13.14255 -0.025507 0.001971 0.056086 6.15270 8.34593 6.73837 -0.067027 -0.027880 0.068873 14.21220 1.20507 6.73837 -0.067027 0.027880 0.068873 6.33421 6.34313 10.34547 0.046673 -0.021959 -0.015666 14.39371 3.20787 10.34547 0.046673 0.021959 -0.015666 8.73927 7.48403 5.45784 0.026487 0.082853 0.000446 0.67977 2.06697 5.45784 0.026487 -0.082853 0.000446 8.81992 6.97879 11.85138 0.015429 -0.010797 0.012203 0.76042 2.57221 11.85138 0.015429 0.010797 0.012203 6.81504 5.37263 5.99131 -0.024832 -0.027656 -0.074694 14.87454 4.17837 5.99131 -0.024832 0.027656 -0.074694 6.78027 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6.84518 8.70818 7.35770 0.024458 -0.020339 -0.015099 14.90468 0.84282 7.35770 0.024458 0.020339 -0.015099 9.37472 6.19177 12.09284 -0.011253 0.001058 -0.003080 1.31522 3.35923 12.09284 -0.011253 -0.001058 -0.003080 9.29580 8.28248 5.27581 -0.019678 -0.057648 0.035936 1.23630 1.26852 5.27581 -0.019678 0.057648 0.035936 9.33710 6.72394 5.63301 -0.000034 0.016898 0.006869 1.27760 2.82706 5.63301 -0.000034 -0.016898 0.006869 9.43365 7.75823 11.86359 0.014478 0.007796 0.000416 1.37415 1.79277 11.86359 0.014478 -0.007796 0.000416 7.21811 5.17554 6.87716 0.018782 0.004268 0.066653 15.27761 4.37546 6.87716 0.018782 -0.004268 0.066653 7.21153 9.13323 10.39051 0.027633 -0.015552 -0.039167 15.27103 0.41777 10.39051 0.027633 0.015552 -0.039167 6.76284 4.50406 5.52005 0.002033 0.037737 0.019816 14.82234 5.04694 5.52005 0.002033 -0.037737 0.019816 6.66474 0.40118 11.61638 0.007681 0.005451 0.014477 14.72424 9.14982 11.61638 0.007681 -0.005451 0.014477 ----------------------------------------------------------------------------------- total drift: 0.028595 -0.000000 0.089349 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6596930967 eV energy without entropy= -647.6596930967 energy(sigma->0) = -647.65969310 d Force =-0.5774366E-03[-0.246E-02, 0.131E-02] d Energy =-0.3429465E-03-0.234E-03 d Force =-0.1830368E+02[-0.183E+02,-0.183E+02] d Ewald =-0.1830365E+02-0.231E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4913700E-03 (-0.1304618E+00) number of electron 479.9999990 magnetization augmentation part 17.5208942 magnetization free energy = -0.640195214549E+03 energy without entropy= -0.640195214549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2704495E-02 (-0.2954545E-02) number of electron 479.9999990 magnetization augmentation part 17.5207522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8568 0.8568 free energy = -0.640197919044E+03 energy without entropy= -0.640197919044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1309056E-03 (-0.3866377E-04) number of electron 479.9999990 magnetization augmentation part 17.5201212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5354 1.0370 2.0338 free energy = -0.640197788139E+03 energy without entropy= -0.640197788139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4265534E-05 (-0.4770115E-04) number of electron 479.9999990 magnetization augmentation part 17.5201212 magnetization free energy = -0.640197783873E+03 energy without entropy= -0.640197783873E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1548 2 -40.1548 3 -39.4438 4 -39.4438 5 -38.6950 6 -38.6950 7 -42.5200 8 -42.5200 9 -43.4515 10 -43.4515 11 -42.3602 12 -42.3602 13 -97.4343 14 -97.4343 15 -97.6360 16 -97.6360 17 -96.1800 18 -96.1800 19 -97.6637 20 -97.6637 21 -96.3503 22 -96.3503 23 -97.4569 24 -97.4569 25 -96.4215 26 -96.4215 27 -97.4447 28 -97.4447 29 -97.5367 30 -97.5367 31 -78.7636 32 -78.7636 33 -78.9207 34 -78.9207 35 -78.8422 36 -78.8422 37 -78.4671 38 -78.4671 39 -79.4795 40 -79.4795 41 -78.0204 42 -78.0204 43 -80.1413 44 -80.1413 45 -79.2071 46 -79.2071 47 -79.5164 48 -79.5164 49 -78.2723 50 -78.2723 51 -79.9510 52 -79.9510 53 -78.6160 54 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0.00000 0.00000 vdW -9.40950 -8.57388 -8.15031 0.00000 0.00000 0.18542 ------------------------------------------------------------------------------------- Total -7.91623 -10.79232 -4.30453 0.00000 0.00000 0.00242 in kB -3.16861 -4.31981 -1.72296 0.00000 0.00000 0.00097 external pressure = -3.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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2.29742 3.88292 -0.015753 -0.013298 0.006489 12.07749 7.25358 3.88292 -0.015753 0.013298 0.006489 1.22826 7.15927 6.51939 0.001646 -0.003651 -0.000439 9.28776 2.39173 6.51939 0.001646 0.003651 -0.000439 1.43757 7.18935 10.75642 -0.014864 0.013486 -0.005903 9.49707 2.36165 10.75642 -0.014864 -0.013486 -0.005903 4.08534 2.43926 8.60321 0.004802 0.050160 -0.051955 12.14484 7.11174 8.60321 0.004802 -0.050160 -0.051955 6.72105 7.22876 5.12220 -0.006127 0.012107 -0.021520 14.78055 2.32224 5.12220 -0.006127 -0.012107 -0.021520 6.78507 7.16670 12.16163 -0.047097 0.088488 0.073909 14.84457 2.38430 12.16163 -0.047097 -0.088488 0.073909 11.88724 2.34721 8.42450 0.012700 -0.007878 -0.007628 3.82774 7.20379 8.42450 0.012700 0.007878 -0.007628 2.60870 9.24659 4.62120 -0.018546 0.002244 0.020373 10.66820 0.30441 4.62120 -0.018546 -0.002244 0.020373 2.75527 4.96599 12.36567 0.004725 0.008111 -0.001797 10.81477 4.58501 12.36567 0.004725 -0.008111 -0.001797 2.43178 4.68614 4.82905 0.001199 -0.000771 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0.007309 -0.034904 4.23093 1.47768 6.61285 0.043369 -0.044046 0.032492 12.29043 8.07332 6.61285 0.043369 0.044046 0.032492 4.38597 3.40796 10.34124 -0.029560 0.014287 0.029962 12.44547 6.14304 10.34124 -0.029560 -0.014287 0.029962 7.40702 6.17854 3.31843 -0.004972 -0.033417 0.075140 15.46652 3.37246 3.31843 -0.004972 0.033417 0.075140 7.29729 8.18719 14.01162 0.108981 0.011564 -0.068174 15.35679 1.36381 14.01162 0.108981 -0.011564 -0.068174 4.76144 6.90933 4.50217 0.006865 -0.043074 0.006259 12.82094 2.64167 4.50217 0.006865 0.043074 0.006259 4.78770 7.36293 12.70097 -0.019259 -0.017921 -0.001128 12.84720 2.18807 12.70097 -0.019259 0.017921 -0.001128 6.76943 9.00392 3.95848 0.051559 -0.040799 -0.133599 14.82893 0.54708 3.95848 0.051559 0.040799 -0.133599 6.79029 5.34199 13.14268 -0.016902 -0.002748 0.039285 14.84979 4.20901 13.14268 -0.016902 0.002748 0.039285 6.15427 8.34336 6.74013 -0.024891 -0.000115 0.037199 14.21377 1.20764 6.74013 -0.024891 0.000115 0.037199 6.33492 6.34343 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0.40068 4.22897 -0.013881 0.094584 0.051769 14.93954 9.15032 4.22897 -0.013881 -0.094584 0.051769 5.49512 6.48572 9.86045 -0.011131 0.004391 -0.014777 13.55462 3.06528 9.86045 -0.011131 -0.004391 -0.014777 5.41649 7.98300 7.30843 0.025141 0.002561 -0.031034 13.47599 1.56800 7.30843 0.025141 -0.002561 -0.031034 6.90008 5.73297 9.81946 -0.008569 0.002424 -0.008936 14.95958 3.81803 9.81946 -0.008569 -0.002424 -0.008936 6.84711 8.70650 7.35866 0.017339 -0.021701 -0.016519 14.90661 0.84450 7.35866 0.017339 0.021701 -0.016519 9.37454 6.19257 12.09395 -0.006874 -0.003088 -0.002959 1.31504 3.35843 12.09395 -0.006874 0.003088 -0.002959 9.29633 8.28124 5.27263 -0.002051 -0.030791 0.031346 1.23683 1.26976 5.27263 -0.002051 0.030791 0.031346 9.33767 6.72258 5.62990 -0.012028 0.033251 0.002704 1.27817 2.82842 5.62990 -0.012028 -0.033251 0.002704 9.43401 7.75893 11.86422 0.015645 0.008915 0.000347 1.37451 1.79207 11.86422 0.015645 -0.008915 0.000347 7.21937 5.17538 6.87499 0.007159 0.002993 0.042185 15.27887 4.37562 6.87499 0.007159 -0.002993 0.042185 7.21195 9.13327 10.39230 0.018966 -0.017071 -0.024366 15.27145 0.41773 10.39230 0.018966 0.017071 -0.024366 6.76371 4.50357 5.51730 0.002240 0.015244 0.012211 14.82321 5.04743 5.51730 0.002240 -0.015244 0.012211 6.66418 0.40102 11.61845 0.009567 -0.007942 0.007827 14.72368 9.14998 11.61845 0.009567 0.007942 0.007827 ----------------------------------------------------------------------------------- total drift: 0.074136 -0.000000 0.163716 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6603963838 eV energy without entropy= -647.6603963838 energy(sigma->0) = -647.66039638 d Force = 0.4106424E-03[-0.788E-03, 0.161E-02] d Energy = 0.7032871E-03-0.293E-03 d Force = 0.1194806E+02[ 0.120E+02, 0.119E+02] d Ewald = 0.1194805E+02 0.724E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1398628E-02 (-0.3239819E-01) number of electron 479.9999989 magnetization augmentation part 17.5187637 magnetization free energy = -0.640196389511E+03 energy without entropy= -0.640196389511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6741374E-03 (-0.7333280E-03) number of electron 479.9999989 magnetization augmentation part 17.5189509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8164 0.8164 free energy = -0.640197063648E+03 energy without entropy= -0.640197063648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.3951360E-04 (-0.7607784E-05) number of electron 479.9999989 magnetization augmentation part 17.5189509 magnetization free energy = -0.640197024135E+03 energy without entropy= -0.640197024135E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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(eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 92180.17541 93336.59609************ 0.00000 0.00000 88.56163 Hartree 99828.06649100234.78670-92709.62276 0.00000 -0.00000 65.61025 E(xc) -2038.15836 -2032.87193 -2042.47482 0.00000 0.00000 0.24124 Local ************************189795.91704 -0.00000 -0.00000 -154.05211 n-local 79.11005 82.44011 77.13302 0.00000 0.00000 -0.10596 augment -44.04557 -55.90228 -32.87759 0.00000 -0.00000 0.19859 Kinetic 8291.72555 8078.97735 8481.33332 0.00000 0.00000 -0.56125 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.40968 -8.57788 -8.15440 0.00000 0.00000 0.18710 ------------------------------------------------------------------------------------- Total -8.04627 -10.76036 -4.37591 0.00000 0.00000 0.07949 in kB -3.22066 -4.30702 -1.75153 0.00000 0.00000 0.03182 external pressure = -3.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.520E+00 -.198E+02 0.118E+04 0.107E+01 0.198E+02 -.118E+04 -.545E+00 -.318E-01 -.277E+01 0.386E-02 0.643E-02 0.919E-02 -.520E+00 0.198E+02 0.118E+04 0.107E+01 -.198E+02 -.118E+04 -.545E+00 0.318E-01 -.277E+01 0.386E-02 -.643E-02 0.919E-02 -.185E+02 -.150E+02 0.495E+03 0.187E+02 0.150E+02 -.495E+03 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----------------------------------------------------------------------------------- total drift: 0.062405 -0.000000 0.125808 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6603162408 eV energy without entropy= -647.6603162408 energy(sigma->0) = -647.66031624 d Force = 0.5659161E-04[-0.281E-03, 0.394E-03] d Energy =-0.8014299E-04 0.137E-03 d Force =-0.5976302E+01[-0.597E+01,-0.598E+01] d Ewald =-0.5976300E+01-0.114E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2730937E-02 (-0.2082103E+00) number of electron 479.9999991 magnetization augmentation part 17.5193736 magnetization free energy = -0.640194332711E+03 energy without entropy= -0.640194332711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4187597E-02 (-0.4576687E-02) number of electron 479.9999991 magnetization augmentation part 17.5194936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8912 0.8912 free energy = -0.640198520308E+03 energy without entropy= -0.640198520308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1789631E-03 (-0.5524695E-04) number of electron 479.9999991 magnetization augmentation part 17.5196824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6135 1.0191 2.2079 free energy = -0.640198341345E+03 energy without entropy= -0.640198341345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.7510782E-05 (-0.7609874E-04) number of electron 479.9999991 magnetization 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0.003 0.003 -0.001 0.005 -0.019 0.006 -0.117 0.017 -0.006 0.103 0.001 0.000 -0.001 0.003 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1229108 Edisp (eV): -7.46506 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 92199.03161 93351.89824************ -0.00000 0.00000 89.25170 Hartree 99844.78043100249.40952-92725.55358 0.00000 -0.00000 66.07977 E(xc) -2038.16275 -2032.88880 -2042.47993 -0.00000 0.00000 0.24397 Local ************************189829.38460 -0.00000 -0.00000 -155.24392 n-local 79.12226 82.44517 77.14338 0.00000 0.00000 -0.08833 augment -44.05153 -55.90091 -32.86022 0.00000 0.00000 0.19939 Kinetic 8291.57745 8079.09026 8481.53517 -0.00000 -0.00000 -0.57649 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.40980 -8.58785 -8.16497 0.00000 0.00000 0.19080 ------------------------------------------------------------------------------------- Total -7.93960 -10.76348 -4.21900 0.00000 0.00000 0.05689 in kB -3.17797 -4.30827 -1.68873 0.00000 0.00000 0.02277 external pressure = -3.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.349E+01 -.694E+00 0.716E+01 0.134E-03 0.255E-03 -.879E-03 -.320E+02 0.919E+01 0.702E+01 0.356E+02 -.989E+01 -.142E+02 -.349E+01 0.694E+00 0.716E+01 0.134E-03 -.255E-03 -.879E-03 0.596E+01 0.668E+02 0.113E+03 -.646E+01 -.736E+02 -.117E+03 0.490E+00 0.680E+01 0.377E+01 0.385E-03 0.581E-03 0.874E-03 0.596E+01 -.668E+02 0.113E+03 -.646E+01 0.736E+02 -.117E+03 0.490E+00 -.680E+01 0.377E+01 0.385E-03 -.581E-03 0.874E-03 0.111E+02 -.686E+02 -.119E+03 -.120E+02 0.757E+02 0.122E+03 0.984E+00 -.703E+01 -.276E+01 0.274E-03 0.748E-03 -.889E-03 0.111E+02 0.686E+02 -.119E+03 -.120E+02 -.757E+02 0.122E+03 0.984E+00 0.703E+01 -.276E+01 0.274E-03 -.748E-03 -.889E-03 ----------------------------------------------------------------------------------------------- -.227E+02 0.117E-09 -.694E+02 -.197E-12 -.568E-13 -.206E-11 0.226E+02 0.000E+00 0.695E+02 0.365E-01 -.192E-11 -.540E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01805 2.29492 3.88091 -0.008993 -0.010714 0.006127 12.07755 7.25608 3.88091 -0.008993 0.010714 0.006127 1.22737 7.15721 6.52071 0.005532 0.001012 -0.006808 9.28687 2.39379 6.52071 0.005532 -0.001012 -0.006808 1.43742 7.19112 10.75726 -0.014018 0.014563 -0.008594 9.49692 2.35988 10.75726 -0.014018 -0.014563 -0.008594 4.08508 2.43867 8.60297 0.005767 0.046719 -0.055257 12.14458 7.11233 8.60297 0.005767 -0.046719 -0.055257 6.72149 7.22873 5.12329 -0.007699 0.015875 -0.021470 14.78099 2.32227 5.12329 -0.007699 -0.015875 -0.021470 6.78522 7.16755 12.16155 -0.047217 0.088985 0.067696 14.84472 2.38345 12.16155 -0.047217 -0.088985 0.067696 11.88781 2.34672 8.42303 0.010355 -0.006982 -0.003899 3.82831 7.20428 8.42303 0.010355 0.006982 -0.003899 2.61002 9.24885 4.61959 -0.025748 -0.013599 0.028522 10.66952 0.30215 4.61959 -0.025748 0.013599 0.028522 2.75467 4.96686 12.36468 0.010496 0.007037 -0.001543 10.81417 4.58414 12.36468 0.010496 -0.007037 -0.001543 2.43145 4.68254 4.82679 0.002384 0.009186 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3.56652 4.29563 6.70692 -0.001599 -0.041393 -0.023752 11.72565 9.00276 10.42561 -0.007990 0.065162 0.025919 3.66615 0.54824 10.42561 -0.007990 -0.065162 0.025919 4.06144 5.11729 7.93810 0.032801 0.025893 0.071174 12.12094 4.43371 7.93810 0.032801 -0.025893 0.071174 3.98399 9.26657 9.11703 -0.008528 0.008507 0.043226 12.04349 0.28443 9.11703 -0.008528 -0.008507 0.043226 11.84275 5.63022 10.95441 0.024638 0.025333 -0.050063 3.78325 3.92078 10.95441 0.024638 -0.025333 -0.050063 11.77939 8.85707 6.28136 0.008262 -0.047315 0.008111 3.71989 0.69393 6.28136 0.008262 0.047315 0.008111 5.12575 3.07764 10.92110 0.002484 -0.001565 -0.012815 13.18525 6.47336 10.92110 0.002484 0.001565 -0.012815 5.17733 1.23338 6.55833 -0.120051 0.011325 0.012209 13.23683 8.31762 6.55833 -0.120051 -0.011325 0.012209 0.16565 1.05653 13.91393 -0.044777 0.014082 -0.013581 8.22515 8.49447 13.91393 -0.044777 -0.014082 -0.013581 0.12747 3.89887 3.62201 0.084713 0.017911 0.003426 8.18697 5.65213 3.62201 0.084713 -0.017911 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4.22737 -0.017037 0.099376 0.057959 14.94155 9.15085 4.22737 -0.017037 -0.099376 0.057959 5.49348 6.48498 9.86093 0.008953 -0.002307 -0.012025 13.55298 3.06602 9.86093 0.008953 0.002307 -0.012025 5.41267 7.98701 7.30667 0.052219 0.010924 -0.051558 13.47217 1.56399 7.30667 0.052219 -0.010924 -0.051558 6.89993 5.73191 9.82016 -0.017728 0.008028 -0.008917 14.95943 3.81909 9.82016 -0.017728 -0.008028 -0.008917 6.84397 8.70921 7.35686 0.026313 -0.019847 -0.012297 14.90347 0.84179 7.35686 0.026313 0.019847 -0.012297 9.37477 6.19118 12.09201 -0.010238 -0.000715 -0.001509 1.31527 3.35982 12.09201 -0.010238 0.000715 -0.001509 9.29531 8.28298 5.27841 -0.011937 -0.045078 0.031622 1.23581 1.26802 5.27841 -0.011937 0.045078 0.031622 9.33663 6.72516 5.63530 0.005010 0.009040 0.008488 1.27713 2.82584 5.63530 0.005010 -0.009040 0.008488 9.43352 7.75779 11.86314 0.009372 -0.000395 0.000580 1.37402 1.79321 11.86314 0.009372 0.000395 0.000580 7.21731 5.17570 6.87922 0.014385 0.011049 0.055335 15.27681 4.37530 6.87922 0.014385 -0.011049 0.055335 7.21143 9.13306 10.38892 0.023866 -0.017658 -0.029893 15.27093 0.41794 10.38892 0.023866 0.017658 -0.029893 6.76223 4.50465 5.52219 0.000771 0.038319 0.015940 14.82173 5.04635 5.52219 0.000771 -0.038319 0.015940 6.66523 0.40128 11.61497 0.007088 0.008051 0.016296 14.72473 9.14972 11.61497 0.007088 -0.008051 0.016296 ----------------------------------------------------------------------------------- total drift: -0.010819 0.000000 0.072643 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6633933878 eV energy without entropy= -647.6633933878 energy(sigma->0) = -647.66339339 d Force = 0.2711163E-02[ 0.165E-02, 0.377E-02] d Energy = 0.3077147E-02-0.366E-03 d Force =-0.1656473E+02[-0.165E+02,-0.166E+02] d Ewald =-0.1656473E+02-0.275E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003077 1 .order -0.002711 -0.003774 -0.001649 (g-gl).g = 0.281E-01 g.g = 0.239E-01 gl.gl = 0.229E-01 g(Force) = 0.239E-01 g(Stress)= 0.000E+00 ortho =-0.302E-02 gamma = 1.22278 trial = 0.18660 opt step = 0.33140 (harmonic = 0.33140) maximal distance =0.01089678 next E = -647.663667 (d E = -0.00335) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2149104E-02 (-0.1274862E+00) number of electron 479.9999995 magnetization augmentation part 17.5198001 magnetization free energy = -0.640196192241E+03 energy without entropy= -0.640196192241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2645701E-02 (-0.2912405E-02) number of electron 479.9999995 magnetization augmentation part 17.5198505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8976 0.8976 free energy = -0.640198837942E+03 energy without entropy= -0.640198837942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1017422E-03 (-0.3529877E-04) number of electron 479.9999995 magnetization augmentation part 17.5200514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6115 1.0192 2.2038 free energy = -0.640198736200E+03 energy without entropy= -0.640198736200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.7293380E-05 (-0.4792811E-04) number of electron 479.9999995 magnetization augmentation part 17.5200514 magnetization free energy = -0.640198743494E+03 energy without entropy= -0.640198743494E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 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0.111E+02 -.687E+02 -.119E+03 -.121E+02 0.758E+02 0.122E+03 0.986E+00 -.704E+01 -.276E+01 0.200E-03 0.720E-03 -.768E-03 0.111E+02 0.687E+02 -.119E+03 -.121E+02 -.758E+02 0.122E+03 0.986E+00 0.704E+01 -.276E+01 0.200E-03 -.720E-03 -.768E-03 ----------------------------------------------------------------------------------------------- -.226E+02 -.190E-10 -.690E+02 0.103E-12 -.156E-12 -.347E-11 0.225E+02 0.000E+00 0.691E+02 0.290E-01 0.521E-11 -.434E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01805 2.29351 3.87982 -0.004643 -0.006981 0.005568 12.07755 7.25749 3.87982 -0.004643 0.006981 0.005568 1.22689 7.15607 6.52143 0.006366 0.003049 -0.008077 9.28639 2.39493 6.52143 0.006366 -0.003049 -0.008077 1.43730 7.19213 10.75771 -0.014609 0.014849 -0.009787 9.49680 2.35887 10.75771 -0.014609 -0.014849 -0.009787 4.08495 2.43845 8.60273 0.005812 0.042983 -0.056732 12.14445 7.11255 8.60273 0.005812 -0.042983 -0.056732 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----------------------------------------------------------------------------------- total drift: -0.007145 -0.000000 0.077117 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6651608619 eV energy without entropy= -647.6651608619 energy(sigma->0) = -647.66516086 d Force = 0.1121472E-02[ 0.963E-03, 0.128E-02] d Energy = 0.1767474E-02-0.646E-03 d Force =-0.1283038E+02[-0.128E+02,-0.128E+02] d Ewald =-0.1283038E+02-0.436E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1056663E-01 (-0.5077474E+00) number of electron 480.0000004 magnetization augmentation part 17.5202559 magnetization free energy = -0.640188169566E+03 energy without entropy= -0.640188169566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1055226E-01 (-0.1147343E-01) number of electron 480.0000004 magnetization augmentation part 17.5207187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8805 0.8805 free energy = -0.640198721830E+03 energy without entropy= -0.640198721830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4644514E-03 (-0.1358744E-03) number of electron 480.0000004 magnetization augmentation part 17.5208324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6110 1.0176 2.2044 free energy = -0.640198257378E+03 energy without entropy= -0.640198257378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4749952E-04 (-0.1978939E-03) number of electron 480.0000004 magnetization augmentation part 17.5209774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3234 2.2570 0.9895 0.7238 free energy = -0.640198209879E+03 energy without entropy= -0.640198209879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1442952E-04 (-0.3429326E-04) number of electron 480.0000004 magnetization augmentation part 17.5209774 magnetization free energy = -0.640198224308E+03 energy without entropy= -0.640198224308E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1525 2 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----------------------------------------------------------------------------------- total drift: -0.024254 0.000000 0.121578 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6673207064 eV energy without entropy= -647.6673207064 energy(sigma->0) = -647.66732071 d Force = 0.1300782E-02[ 0.675E-03, 0.193E-02] d Energy = 0.2159845E-02-0.859E-03 d Force =-0.2559731E+02[-0.256E+02,-0.256E+02] d Ewald =-0.2559731E+02 0.119E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2778238E-02 (-0.3993985E+00) number of electron 480.0000011 magnetization augmentation part 17.5211613 magnetization free energy = -0.640195431640E+03 energy without entropy= -0.640195431640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.8202042E-02 (-0.8943554E-02) number of electron 480.0000011 magnetization augmentation part 17.5215804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8937 0.8937 free energy = -0.640203633683E+03 energy without entropy= -0.640203633683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3752578E-03 (-0.1193678E-03) number of electron 480.0000011 magnetization augmentation part 17.5217390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5296 1.0334 2.0258 free energy = -0.640203258425E+03 energy without entropy= -0.640203258425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3543676E-04 (-0.1230253E-03) number of electron 480.0000011 magnetization augmentation part 17.5219145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3778 2.2474 0.9430 0.9430 free energy = -0.640203222988E+03 energy without entropy= -0.640203222988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.2775202E-04 (-0.2168653E-04) number of electron 480.0000011 magnetization augmentation part 17.5219145 magnetization free energy = -0.640203250740E+03 energy without entropy= -0.640203250740E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1524 2 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8.71584 7.35195 0.015898 -0.023419 -0.017483 14.89601 0.83516 7.35195 0.015898 0.023419 -0.017483 9.37509 6.18756 12.08696 -0.011823 -0.003219 0.002220 1.31559 3.36344 12.08696 -0.011823 0.003219 0.002220 9.29236 8.28647 5.29408 0.019634 0.015614 0.012122 1.23286 1.26453 5.29408 0.019634 -0.015614 0.012122 9.33427 6.73170 5.64957 -0.009584 0.014376 0.008817 1.27477 2.81930 5.64957 -0.009584 -0.014376 0.008817 9.43234 7.75466 11.86035 0.008025 -0.010635 -0.000860 1.37284 1.79634 11.86035 0.008025 0.010635 -0.000860 7.21230 5.17692 6.89142 -0.001832 0.039656 0.012234 15.27180 4.37408 6.89142 -0.001832 -0.039656 0.012234 7.21062 9.13211 10.37954 0.007244 -0.029687 0.010708 15.27012 0.41889 10.37954 0.007244 0.029687 0.010708 6.75835 4.50856 5.53518 -0.009548 0.012902 -0.018718 14.81785 5.04244 5.53518 -0.009548 -0.012902 -0.018718 6.66807 0.40233 11.60638 0.004717 0.000162 0.017705 14.72757 9.14867 11.60638 0.004717 -0.000162 0.017705 ----------------------------------------------------------------------------------- total drift: 0.036925 -0.000000 0.083480 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6748118736 eV energy without entropy= -647.6748118736 energy(sigma->0) = -647.67481187 d Force = 0.7477907E-02[ 0.445E-02, 0.105E-01] d Energy = 0.7491167E-02-0.133E-04 d Force =-0.2692469E+02[-0.269E+02,-0.269E+02] d Ewald =-0.2692469E+02-0.210E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007491 1 .order -0.007478 -0.010504 -0.004452 (g-gl).g = 0.215E-01 g.g = 0.363E-01 gl.gl = 0.239E-01 g(Force) = 0.363E-01 g(Stress)= 0.000E+00 ortho = 0.233E-02 gamma = 0.89865 trial = 0.27348 opt step = 0.47465 (harmonic = 0.47465) maximal distance =0.01466628 next E = -647.676436 (d E = -0.00912) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4264308E-02 (-0.2159941E+00) number of electron 480.0000011 magnetization augmentation part 17.5219877 magnetization free energy = -0.640198958680E+03 energy without entropy= -0.640198958680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4440012E-02 (-0.4836997E-02) number of electron 480.0000011 magnetization augmentation part 17.5221899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8969 0.8969 free energy = -0.640203398692E+03 energy without entropy= -0.640203398692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1993961E-03 (-0.6319443E-04) number of electron 480.0000011 magnetization augmentation part 17.5223824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5384 1.0302 2.0465 free energy = -0.640203199296E+03 energy without entropy= -0.640203199296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8907096E-05 (-0.6690939E-04) number of electron 480.0000011 magnetization augmentation part 17.5223824 magnetization free energy = -0.640203190388E+03 energy without entropy= -0.640203190388E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1523 2 -40.1523 3 -39.4718 4 -39.4718 5 -38.7122 6 -38.7122 7 -42.5261 8 -42.5261 9 -43.4654 10 -43.4654 11 -42.3807 12 -42.3807 13 -97.4486 14 -97.4486 15 -97.6455 16 -97.6455 17 -96.1857 18 -96.1857 19 -97.6736 20 -97.6736 21 -96.3700 22 -96.3700 23 -97.4499 24 -97.4499 25 -96.4389 26 -96.4389 27 -97.4688 28 -97.4688 29 -97.5558 30 -97.5558 31 -78.7723 32 -78.7723 33 -78.9332 34 -78.9332 35 -78.8627 36 -78.8627 37 -78.4837 38 -78.4837 39 -79.4737 40 -79.4737 41 -78.0386 42 -78.0386 43 -80.1278 44 -80.1278 45 -79.2185 46 -79.2185 47 -79.5427 48 -79.5427 49 -78.2976 50 -78.2976 51 -79.9456 52 -79.9456 53 -78.6221 54 -78.6221 55 -79.2614 56 -79.2614 57 -78.6654 58 -78.6654 59 -79.5112 60 -79.5112 61 -78.2174 62 -78.2174 63 -79.2624 64 -79.2624 65 -78.3633 66 -78.3633 67 -42.2669 68 -42.2669 69 -42.2045 70 -42.2045 71 -42.4061 72 -42.4061 73 -42.4397 74 -42.4397 75 -42.4861 76 -42.4861 77 -41.5424 78 -41.5424 79 -42.3085 80 -42.3085 81 -42.1432 82 -42.1432 83 -41.1789 84 -41.1789 85 -42.8921 86 -42.8921 87 -41.2918 88 -41.2918 89 -43.2312 90 -43.2312 91 -42.9000 92 -42.9000 93 -43.6077 94 -43.6077 95 -43.9690 96 -43.9690 97 -43.0611 98 -43.0611 99 -43.0079 100 -43.0079 101 -41.6464 102 -41.6464 103 -41.5820 104 -41.5820 105 -42.8792 106 -42.8792 107 -42.6817 108 -42.6817 109 -43.9256 110 -43.9256 111 -41.6864 112 -41.6864 113 -43.0973 114 -43.0973 115 -42.2837 116 -42.2837 117 -42.4720 118 -42.4720 119 -42.1710 120 -42.1710 121 -42.4689 122 -42.4689 123 -41.4810 124 -41.4810 125 -42.9474 126 -42.9474 127 -43.0611 128 -43.0611 129 -41.5593 130 -41.5593 131 -42.5044 132 -42.5044 133 -41.9878 134 -41.9878 135 -42.7785 136 -42.7785 137 -41.6549 138 -41.6549 E-fermi : -3.5334 XC(G=0): -3.6815 alpha+bet : -2.6498 Fermi energy: -3.5333675174 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8742 2.00000 2 -32.8742 2.00000 3 -32.1859 2.00000 4 -32.1859 2.00000 5 -31.4300 2.00000 6 -31.4300 2.00000 7 -24.8151 2.00000 8 -24.8150 2.00000 9 -24.5647 2.00000 10 -24.5645 2.00000 11 -24.1758 2.00000 12 -24.1710 2.00000 13 -24.1279 2.00000 14 -24.1240 2.00000 15 -24.1090 2.00000 16 -24.1067 2.00000 17 -23.9080 2.00000 18 -23.9080 2.00000 19 -23.8341 2.00000 20 -23.8332 2.00000 21 -23.7760 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-0.054770 6.78011 9.00186 3.94694 -0.031601 0.097178 0.075199 14.83961 0.54914 3.94694 -0.031601 -0.097178 0.075199 6.78964 5.34859 13.14321 -0.008137 0.001867 0.022171 14.84914 4.20241 13.14321 -0.008137 -0.001867 0.022171 6.13840 8.36081 6.73127 0.061547 0.010782 -0.019885 14.19790 1.19019 6.73127 0.061547 -0.010782 -0.019885 6.33171 6.34076 10.34438 0.001896 0.033305 0.021245 14.39121 3.21024 10.34438 0.001896 -0.033305 0.021245 8.73412 7.49451 5.48432 -0.008270 -0.090356 0.025860 0.67462 2.05649 5.48432 -0.008270 0.090356 0.025860 8.81971 6.97314 11.84475 0.001005 0.013370 0.000652 0.76021 2.57786 11.84475 0.001005 -0.013370 0.000652 6.81001 5.37812 6.00581 0.023166 0.000905 0.069638 14.86951 4.17288 6.00581 0.023166 -0.000905 0.069638 6.78430 9.02919 11.25814 0.002895 0.009928 -0.024280 14.84380 0.52181 11.25814 0.002895 -0.009928 -0.024280 9.53865 6.30730 8.53503 -0.017238 -0.011167 0.013173 1.47915 3.24370 8.53503 -0.017238 0.011167 0.013173 9.55195 7.89734 8.56373 0.006222 -0.062378 0.001314 1.49245 1.65366 8.56373 0.006222 0.062378 0.001314 6.71295 3.11993 8.48760 -0.012917 -0.004837 -0.004886 14.77245 6.43107 8.48760 -0.012917 0.004837 -0.004886 6.70248 1.55400 8.62869 0.001225 0.015888 -0.010247 14.76198 7.99700 8.62869 0.001225 -0.015888 -0.010247 11.62325 5.26161 6.70493 -0.027706 0.012632 -0.053306 3.56375 4.28939 6.70493 -0.027706 -0.012632 -0.053306 11.72026 9.00619 10.42649 0.007844 0.041732 -0.005842 3.66076 0.54481 10.42649 0.007844 -0.041732 -0.005842 4.06458 5.11476 7.93659 0.017471 -0.018932 0.022260 12.12408 4.43624 7.93659 0.017471 0.018932 0.022260 3.97794 9.26730 9.11672 -0.004002 -0.015023 0.019098 12.03744 0.28370 9.11672 -0.004002 0.015023 0.019098 11.84361 5.63055 10.94785 -0.042776 -0.028947 0.015440 3.78411 3.92045 10.94785 -0.042776 0.028947 0.015440 11.76866 8.86380 6.28033 -0.018594 -0.001794 -0.008806 3.70916 0.68720 6.28033 -0.018594 0.001794 -0.008806 5.12535 3.07971 10.92080 0.008059 -0.007503 -0.017284 13.18485 6.47129 10.92080 0.008059 0.007503 -0.017284 5.16670 1.21145 6.56235 0.081329 -0.050426 -0.004149 13.22620 8.33955 6.56235 0.081329 0.050426 -0.004149 0.17232 1.04499 13.89539 0.068032 -0.041753 -0.015856 8.23182 8.50601 13.89539 0.068032 0.041753 -0.015856 0.14216 3.90929 3.64863 0.030608 -0.038494 -0.020151 8.20166 5.64171 3.64863 0.030608 0.038494 -0.020151 6.79124 5.49734 3.02583 0.043690 0.017682 0.010170 14.85074 4.05366 3.02583 0.043690 -0.017682 0.010170 6.78356 9.00641 14.17294 0.024474 -0.009985 -0.015789 14.84306 0.54459 14.17294 0.024474 0.009985 -0.015789 12.24057 3.41498 4.70760 -0.010498 -0.008045 -0.006945 4.18107 6.13602 4.70760 -0.010498 0.008045 -0.006945 12.25648 1.39804 12.57256 0.026518 -0.004133 0.009931 4.19698 8.15296 12.57256 0.026518 0.004133 0.009931 4.18952 6.57582 12.67516 -0.005987 -0.034358 0.000917 12.24902 2.97518 12.67516 -0.005987 0.034358 0.000917 4.15679 7.67892 4.43149 -0.011005 0.002049 -0.002423 12.21629 1.87208 4.43149 -0.011005 -0.002049 -0.002423 6.32652 5.28174 13.99288 -0.013639 -0.011807 -0.007252 14.38602 4.26926 13.99288 -0.013639 0.011807 -0.007252 7.32452 8.91087 3.14923 0.064184 -0.038620 -0.083615 15.38402 0.64013 3.14923 0.064184 0.038620 -0.083615 6.78841 4.42962 12.75618 -0.014711 -0.004890 0.006360 14.84791 5.12138 12.75618 -0.014711 0.004890 0.006360 6.88785 0.40112 4.22390 -0.035847 -0.046969 0.003542 14.94735 9.14988 4.22390 -0.035847 0.046969 0.003542 5.48919 6.48224 9.86224 0.041932 -0.016147 -0.016736 13.54869 3.06876 9.86224 0.041932 0.016147 -0.016736 5.40238 8.00065 7.29872 -0.028206 -0.035636 0.016712 13.46188 1.55035 7.29872 -0.028206 0.035636 0.016712 6.89866 5.72869 9.82195 -0.029759 0.009621 -0.018535 14.95816 3.82231 9.82195 -0.029759 -0.009621 -0.018535 6.83477 8.71752 7.35061 0.000178 -0.030796 -0.026239 14.89427 0.83348 7.35061 0.000178 0.030796 -0.026239 9.37509 6.18659 12.08562 -0.010189 -0.004721 0.003725 1.31559 3.36441 12.08562 -0.010189 0.004721 0.003725 9.29147 8.28711 5.29841 0.045886 0.060576 -0.000833 1.23197 1.26389 5.29841 0.045886 -0.060576 -0.000833 9.33383 6.73325 5.65347 -0.038881 0.046606 0.000974 1.27433 2.81775 5.65347 -0.038881 -0.046606 0.000974 9.43200 7.75370 11.85960 0.016537 -0.003641 -0.000969 1.37250 1.79730 11.85960 0.016537 0.003641 -0.000969 7.21108 5.17741 6.89501 -0.015143 0.048361 -0.019647 15.27058 4.37359 6.89501 -0.015143 -0.048361 -0.019647 7.21055 9.13173 10.37689 -0.005807 -0.036364 0.037405 15.27005 0.41927 10.37689 -0.005807 0.036364 0.037405 6.75729 4.51000 5.53872 -0.013563 -0.026265 -0.043307 14.81679 5.04100 5.53872 -0.013563 0.026265 -0.043307 6.66885 0.40280 11.60426 0.005707 -0.021499 0.011593 14.72835 9.14820 11.60426 0.005707 0.021499 0.011593 ----------------------------------------------------------------------------------- total drift: 0.095946 -0.000000 0.103738 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6765389082 eV energy without entropy= -647.6765389082 energy(sigma->0) = -647.67653891 d Force = 0.1234589E-02[-0.805E-03, 0.327E-02] d Energy = 0.1727035E-02-0.492E-03 d Force =-0.1977671E+02[-0.198E+02,-0.198E+02] d Ewald =-0.1977671E+02-0.330E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1338108E-03 (-0.8247981E-02) number of electron 480.0000012 magnetization augmentation part 17.5223611 magnetization free energy = -0.640203333106E+03 energy without entropy= -0.640203333106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1702513E-03 (-0.1785188E-03) number of electron 480.0000012 magnetization augmentation part 17.5223400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7636 0.7636 free energy = -0.640203503358E+03 energy without entropy= -0.640203503358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.6666491E-05 (-0.1793359E-05) number of electron 480.0000012 magnetization augmentation part 17.5223400 magnetization free energy = -0.640203496691E+03 energy without entropy= -0.640203496691E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1521 2 -40.1521 3 -39.4725 4 -39.4725 5 -38.7130 6 -38.7130 7 -42.5266 8 -42.5266 9 -43.4657 10 -43.4657 11 -42.3810 12 -42.3810 13 -97.4495 14 -97.4495 15 -97.6466 16 -97.6466 17 -96.1865 18 -96.1865 19 -97.6736 20 -97.6736 21 -96.3706 22 -96.3706 23 -97.4504 24 -97.4504 25 -96.4393 26 -96.4393 27 -97.4684 28 -97.4684 29 -97.5560 30 -97.5560 31 -78.7745 32 -78.7745 33 -78.9346 34 -78.9346 35 -78.8629 36 -78.8629 37 -78.4839 38 -78.4839 39 -79.4701 40 -79.4701 41 -78.0394 42 -78.0394 43 -80.1278 44 -80.1278 45 -79.2143 46 -79.2143 47 -79.5430 48 -79.5430 49 -78.2979 50 -78.2979 51 -79.9434 52 -79.9434 53 -78.6240 54 -78.6240 55 -79.2653 56 -79.2653 57 -78.6660 58 -78.6660 59 -79.5143 60 -79.5143 61 -78.2188 62 -78.2188 63 -79.2628 64 -79.2628 65 -78.3636 66 -78.3636 67 -42.2660 68 -42.2660 69 -42.2076 70 -42.2076 71 -42.4071 72 -42.4071 73 -42.4419 74 -42.4419 75 -42.4842 76 -42.4842 77 -41.5440 78 -41.5440 79 -42.3118 80 -42.3118 81 -42.1442 82 -42.1442 83 -41.1765 84 -41.1765 85 -42.8884 86 -42.8884 87 -41.2923 88 -41.2923 89 -43.2249 90 -43.2249 91 -42.8971 92 -42.8971 93 -43.6129 94 -43.6129 95 -43.9748 96 -43.9748 97 -43.0587 98 -43.0587 99 -43.0078 100 -43.0078 101 -41.6464 102 -41.6464 103 -41.5816 104 -41.5816 105 -42.8774 106 -42.8774 107 -42.6836 108 -42.6836 109 -43.9235 110 -43.9235 111 -41.6873 112 -41.6873 113 -43.0998 114 -43.0998 115 -42.2838 116 -42.2838 117 -42.4689 118 -42.4689 119 -42.1719 120 -42.1719 121 -42.4705 122 -42.4705 123 -41.4812 124 -41.4812 125 -42.9448 126 -42.9448 127 -43.0643 128 -43.0643 129 -41.5591 130 -41.5591 131 -42.5072 132 -42.5072 133 -41.9904 134 -41.9904 135 -42.7761 136 -42.7761 137 -41.6571 138 -41.6571 E-fermi : -3.5334 XC(G=0): -3.6804 alpha+bet : -2.6498 Fermi energy: -3.5333772885 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8741 2.00000 2 -32.8741 2.00000 3 -32.1866 2.00000 4 -32.1866 2.00000 5 -31.4308 2.00000 6 -31.4308 2.00000 7 -24.8183 2.00000 8 -24.8182 2.00000 9 -24.5643 2.00000 10 -24.5641 2.00000 11 -24.1721 2.00000 12 -24.1666 2.00000 13 -24.1281 2.00000 14 -24.1233 2.00000 15 -24.1095 2.00000 16 -24.1075 2.00000 17 -23.9045 2.00000 18 -23.9044 2.00000 19 -23.8344 2.00000 20 -23.8336 2.00000 21 -23.7770 2.00000 22 -23.7766 2.00000 23 -23.5917 2.00000 24 -23.5902 2.00000 25 -23.5153 2.00000 26 -23.5132 2.00000 27 -23.3561 2.00000 28 -23.3560 2.00000 29 -23.3210 2.00000 30 -23.3206 2.00000 31 -23.2196 2.00000 32 -23.2196 2.00000 33 -23.0624 2.00000 34 -23.0619 2.00000 35 -22.9718 2.00000 36 -22.9716 2.00000 37 -22.8300 2.00000 38 -22.8287 2.00000 39 -22.7498 2.00000 40 -22.7490 2.00000 41 -22.5729 2.00000 42 -22.5726 2.00000 43 -17.3099 2.00000 44 -17.3085 2.00000 45 -17.2551 2.00000 46 -17.2425 2.00000 47 -17.1877 2.00000 48 -17.1857 2.00000 49 -17.0952 2.00000 50 -17.0785 2.00000 51 -17.0637 2.00000 52 -17.0463 2.00000 53 -17.0302 2.00000 54 -17.0137 2.00000 55 -16.3971 2.00000 56 -16.3963 2.00000 57 -16.2717 2.00000 58 -16.2712 2.00000 59 -16.2240 2.00000 60 -16.2192 2.00000 61 -16.0439 2.00000 62 -16.0434 2.00000 63 -15.9479 2.00000 64 -15.9465 2.00000 65 -15.7934 2.00000 66 -15.7923 2.00000 67 -15.6721 2.00000 68 -15.6697 2.00000 69 -15.6449 2.00000 70 -15.6447 2.00000 71 -15.6216 2.00000 72 -15.6192 2.00000 73 -14.9083 2.00000 74 -14.9074 2.00000 75 -14.8834 2.00000 76 -14.8825 2.00000 77 -14.8424 2.00000 78 -14.8423 2.00000 79 -12.5223 2.00000 80 -12.5141 2.00000 81 -12.3282 2.00000 82 -12.3281 2.00000 83 -12.0945 2.00000 84 -12.0941 2.00000 85 -12.0374 2.00000 86 -12.0259 2.00000 87 -11.9168 2.00000 88 -11.8855 2.00000 89 -11.6770 2.00000 90 -11.6758 2.00000 91 -11.6755 2.00000 92 -11.6729 2.00000 93 -11.6570 2.00000 94 -11.6434 2.00000 95 -11.4980 2.00000 96 -11.4977 2.00000 97 -11.3640 2.00000 98 -11.3338 2.00000 99 -11.3176 2.00000 100 -11.3112 2.00000 101 -11.2301 2.00000 102 -11.2084 2.00000 103 -11.0966 2.00000 104 -11.0937 2.00000 105 -10.9311 2.00000 106 -10.9285 2.00000 107 -10.8709 2.00000 108 -10.8406 2.00000 109 -10.7488 2.00000 110 -10.6410 2.00000 111 -10.5311 2.00000 112 -10.4592 2.00000 113 -10.3859 2.00000 114 -10.3842 2.00000 115 -10.2640 2.00000 116 -10.2277 2.00000 117 -9.5813 2.00000 118 -9.5237 2.00000 119 -9.3165 2.00000 120 -9.3155 2.00000 121 -9.2709 2.00000 122 -9.2549 2.00000 123 -9.2382 2.00000 124 -9.1659 2.00000 125 -9.1641 2.00000 126 -9.1220 2.00000 127 -8.7990 2.00000 128 -8.7191 2.00000 129 -8.7044 2.00000 130 -8.7035 2.00000 131 -8.6563 2.00000 132 -8.5329 2.00000 133 -8.4874 2.00000 134 -8.4741 2.00000 135 -8.4250 2.00000 136 -8.3932 2.00000 137 -8.3906 2.00000 138 -8.3521 2.00000 139 -8.2107 2.00000 140 -8.2070 2.00000 141 -8.1227 2.00000 142 -8.0145 2.00000 143 -7.9709 2.00000 144 -7.8857 2.00000 145 -7.8595 2.00000 146 -7.8366 2.00000 147 -7.8131 2.00000 148 -7.8115 2.00000 149 -7.6772 2.00000 150 -7.5402 2.00000 151 -7.1880 2.00000 152 -7.1732 2.00000 153 -6.8765 2.00000 154 -6.8618 2.00000 155 -6.6422 2.00000 156 -6.6243 2.00000 157 -6.5378 2.00000 158 -6.5147 2.00000 159 -6.4879 2.00000 160 -6.4860 2.00000 161 -6.3068 2.00000 162 -6.2830 2.00000 163 -6.2457 2.00000 164 -6.2008 2.00000 165 -6.1933 2.00000 166 -6.1815 2.00000 167 -6.0802 2.00000 168 -6.0703 2.00000 169 -5.8964 2.00000 170 -5.8900 2.00000 171 -5.8015 2.00000 172 -5.7933 2.00000 173 -5.7563 2.00000 174 -5.7054 2.00000 175 -5.6424 2.00000 176 -5.5955 2.00000 177 -5.5910 2.00000 178 -5.5655 2.00000 179 -5.5312 2.00000 180 -5.5112 2.00000 181 -5.5000 2.00000 182 -5.4936 2.00000 183 -5.4581 2.00000 184 -5.4556 2.00000 185 -5.4382 2.00000 186 -5.4349 2.00000 187 -5.4251 2.00000 188 -5.3994 2.00000 189 -5.3827 2.00000 190 -5.3689 2.00000 191 -5.3549 2.00000 192 -5.3527 2.00000 193 -5.3285 2.00000 194 -5.3145 2.00000 195 -5.3112 2.00000 196 -5.3035 2.00000 197 -5.2719 2.00000 198 -5.2690 2.00000 199 -5.2579 2.00000 200 -5.2576 2.00000 201 -5.2333 2.00000 202 -5.2127 2.00000 203 -5.2051 2.00000 204 -5.1861 2.00000 205 -5.1659 2.00000 206 -5.1567 2.00000 207 -5.1452 2.00000 208 -5.1334 2.00000 209 -5.1191 2.00000 210 -5.0927 2.00000 211 -5.0871 2.00000 212 -5.0720 2.00000 213 -5.0589 2.00000 214 -5.0501 2.00000 215 -5.0371 2.00000 216 -5.0365 2.00000 217 -5.0162 2.00000 218 -5.0091 2.00000 219 -4.9808 2.00000 220 -4.9658 2.00000 221 -4.8934 2.00000 222 -4.8925 2.00000 223 -4.3471 2.00000 224 -4.3444 2.00000 225 -4.3098 2.00000 226 -4.2771 2.00000 227 -4.2041 2.00000 228 -4.1365 2.00000 229 -4.1047 2.00000 230 -4.1023 2.00000 231 -4.0685 2.00000 232 -4.0676 2.00000 233 -4.0362 2.00000 234 -4.0291 2.00000 235 -4.0025 2.00000 236 -3.9314 2.00000 237 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2.28689 3.87482 0.007512 0.001734 0.009174 12.07759 7.26411 3.87482 0.007512 -0.001734 0.009174 1.22478 7.15083 6.52456 0.015223 0.005579 -0.020348 9.28428 2.40017 6.52456 0.015223 -0.005579 -0.020348 1.43649 7.19712 10.75955 -0.008090 0.005567 -0.012977 9.49599 2.35388 10.75955 -0.008090 -0.005567 -0.012977 4.08445 2.43816 8.60033 0.004710 0.023606 -0.050149 12.14395 7.11284 8.60033 0.004710 -0.023606 -0.050149 6.72254 7.22921 5.12599 -0.016340 0.024995 -0.020414 14.78204 2.32179 5.12599 -0.016340 -0.024995 -0.020414 6.78425 7.17295 12.16332 -0.029449 0.055941 0.034062 14.84375 2.37805 12.16332 -0.029449 -0.055941 0.034062 11.88988 2.34497 8.41829 -0.007654 0.004350 0.003219 3.83038 7.20603 8.41829 -0.007654 -0.004350 0.003219 2.61319 9.25522 4.61553 -0.043249 -0.051377 0.037163 10.67269 0.29578 4.61553 -0.043249 0.051377 0.037163 2.75318 4.96989 12.36142 0.016864 0.015583 -0.007415 10.81268 4.58111 12.36142 0.016864 -0.015583 -0.007415 2.43047 4.67155 4.82063 -0.006368 0.016881 0.037110 10.48997 4.87945 4.82063 -0.006368 -0.016881 0.037110 2.65244 0.10996 12.20366 0.002350 0.015529 -0.024194 10.71194 9.44104 12.20366 0.002350 -0.015529 -0.024194 6.93991 2.61787 4.36780 -0.002718 -0.008711 0.011515 14.99941 6.93313 4.36780 -0.002718 0.008711 0.011515 6.70680 2.44217 12.10888 0.003459 -0.018553 -0.008600 14.76630 7.10883 12.10888 0.003459 0.018553 -0.008600 0.22797 9.44314 8.54149 0.015355 -0.001437 -0.007408 8.28747 0.10786 8.54149 0.015355 0.001437 -0.007408 0.20453 4.97726 8.59256 -0.019009 0.016696 0.013539 8.26403 4.57374 8.59256 -0.019009 -0.016696 0.013539 2.04526 2.45144 8.38313 -0.010026 -0.072325 0.004970 10.10476 7.09956 8.38313 -0.010026 0.072325 0.004970 6.16345 2.31740 8.31040 -0.017887 0.003257 0.028421 14.22295 7.23360 8.31040 -0.017887 -0.003257 0.028421 4.09648 4.21610 7.52863 0.005086 0.042604 0.007814 12.15598 5.33490 7.52863 0.005086 -0.042604 0.007814 4.05123 0.61557 9.50751 -0.019848 0.031260 0.024709 12.11073 8.93543 9.50751 -0.019848 -0.031260 0.024709 4.22485 1.45771 6.62400 -0.064254 0.027365 0.025435 12.28435 8.09329 6.62400 -0.064254 -0.027365 0.025435 4.38585 3.40684 10.33793 0.017448 -0.027644 -0.010126 12.44535 6.14416 10.33793 0.017448 0.027644 -0.010126 7.42636 6.16535 3.34275 -0.017278 -0.050257 0.053573 15.48586 3.38565 3.34275 -0.017278 0.050257 0.053573 7.30921 8.20363 14.00293 -0.040165 -0.008750 -0.054355 15.36871 1.34737 14.00293 -0.040165 0.008750 -0.054355 4.76606 6.90184 4.49769 0.030569 0.023610 -0.012355 12.82556 2.64916 4.49769 0.030569 -0.023610 -0.012355 4.78708 7.36824 12.71128 0.007829 0.002900 -0.049630 12.84658 2.18276 12.71128 0.007829 -0.002900 -0.049630 6.77976 9.00193 3.94736 -0.028040 0.088056 0.065605 14.83926 0.54907 3.94736 -0.028040 -0.088056 0.065605 6.78963 5.34838 13.14324 -0.005175 0.003327 0.017049 14.84913 4.20262 13.14324 -0.005175 -0.003327 0.017049 6.13902 8.36031 6.73148 0.039481 0.014066 -0.012860 14.19852 1.19069 6.73148 0.039481 -0.014066 -0.012860 6.33181 6.34083 10.34442 0.001002 0.032307 0.019139 14.39131 3.21017 10.34442 0.001002 -0.032307 0.019139 8.73434 7.49400 5.48335 -0.017173 -0.063744 0.038446 0.67484 2.05700 5.48335 -0.017173 0.063744 0.038446 8.81967 6.97332 11.84499 0.004643 0.013616 -0.002165 0.76017 2.57768 11.84499 0.004643 -0.013616 -0.002165 6.81022 5.37798 6.00533 0.017713 -0.006189 0.063520 14.86972 4.17302 6.00533 0.017713 0.006189 0.063520 6.78417 9.02928 11.25844 0.002117 0.003192 -0.021480 14.84367 0.52172 11.25844 0.002117 -0.003192 -0.021480 9.53863 6.30730 8.53501 -0.013813 -0.006133 0.012116 1.47913 3.24370 8.53501 -0.013813 0.006133 0.012116 9.55203 7.89740 8.56406 0.002170 -0.056800 0.002417 1.49253 1.65360 8.56406 0.002170 0.056800 0.002417 6.71304 3.11994 8.48753 -0.011972 -0.003939 -0.004852 14.77254 6.43106 8.48753 -0.011972 0.003939 -0.004852 6.70256 1.55412 8.62885 0.003787 0.012587 -0.009085 14.76206 7.99688 8.62885 0.003787 -0.012587 -0.009085 11.62334 5.26131 6.70499 -0.022759 0.015016 -0.047178 3.56384 4.28969 6.70499 -0.022759 -0.015016 -0.047178 11.72050 9.00599 10.42643 0.006572 0.043477 -0.002813 3.66100 0.54501 10.42643 0.006572 -0.043477 -0.002813 4.06442 5.11479 7.93657 0.018721 -0.011206 0.027780 12.12392 4.43621 7.93657 0.018721 0.011206 0.027780 3.97820 9.26730 9.11670 -0.004444 -0.015954 0.019689 12.03770 0.28370 9.11670 -0.004444 0.015954 0.019689 11.84356 5.63052 10.94817 -0.038038 -0.025271 0.010606 3.78406 3.92048 10.94817 -0.038038 0.025271 0.010606 11.76907 8.86362 6.28034 -0.013961 -0.008719 -0.005312 3.70957 0.68738 6.28034 -0.013961 0.008719 -0.005312 5.12536 3.07963 10.92083 0.007688 -0.007087 -0.018007 13.18486 6.47137 10.92083 0.007688 0.007087 -0.018007 5.16727 1.21235 6.56217 0.064437 -0.046090 -0.002440 13.22677 8.33865 6.56217 0.064437 0.046090 -0.002440 0.17205 1.04548 13.89617 0.063536 -0.039944 -0.016118 8.23155 8.50552 13.89617 0.063536 0.039944 -0.016118 0.14139 3.90879 3.64750 0.041764 -0.029581 -0.015561 8.20089 5.64221 3.64750 0.041764 0.029581 -0.015561 6.79042 5.49807 3.02542 0.034864 0.004999 0.005490 14.84992 4.05293 3.02542 0.034864 -0.004999 0.005490 6.78320 9.00592 14.17354 0.026903 -0.012771 -0.017216 14.84270 0.54508 14.17354 0.026903 0.012771 -0.017216 12.24040 3.41483 4.70770 -0.009625 -0.008323 -0.007246 4.18090 6.13617 4.70770 -0.009625 0.008323 -0.007246 12.25646 1.39816 12.57265 0.028016 -0.003676 0.009908 4.19696 8.15284 12.57265 0.028016 0.003676 0.009908 4.18942 6.57569 12.67542 -0.003096 -0.031852 0.000826 12.24892 2.97531 12.67542 -0.003096 0.031852 0.000826 4.15652 7.67920 4.43175 -0.006779 -0.002478 -0.002333 12.21602 1.87180 4.43175 -0.006779 0.002478 -0.002333 6.32695 5.28148 13.99304 -0.015239 -0.011366 -0.003629 14.38645 4.26952 13.99304 -0.015239 0.011366 -0.003629 7.32329 8.91105 3.14891 0.063331 -0.038913 -0.080443 15.38279 0.63995 3.14891 0.063331 0.038913 -0.080443 6.78835 4.42941 12.75619 -0.014109 -0.004363 0.006620 14.84785 5.12159 12.75619 -0.014109 0.004363 0.006620 6.88763 0.40102 4.22400 -0.034295 -0.037961 0.006792 14.94713 9.14998 4.22400 -0.034295 0.037961 0.006792 5.48931 6.48237 9.86218 0.042842 -0.016177 -0.015803 13.54881 3.06863 9.86218 0.042842 0.016177 -0.015803 5.40273 8.00006 7.29912 -0.019134 -0.030158 0.008371 13.46223 1.55094 7.29912 -0.019134 0.030158 0.008371 6.89874 5.72881 9.82189 -0.028865 0.009269 -0.018520 14.95824 3.82219 9.82189 -0.028865 -0.009269 -0.018520 6.83511 8.71719 7.35088 0.002731 -0.028769 -0.025300 14.89461 0.83381 7.35088 0.002731 0.028769 -0.025300 9.37509 6.18678 12.08588 -0.010097 -0.004657 0.003136 1.31559 3.36422 12.08588 -0.010097 0.004657 0.003136 9.29165 8.28698 5.29756 0.040610 0.051861 0.002715 1.23215 1.26402 5.29756 0.040610 -0.051861 0.002715 9.33392 6.73295 5.65270 -0.033234 0.041002 0.003344 1.27442 2.81805 5.65270 -0.033234 -0.041002 0.003344 9.43207 7.75389 11.85975 0.015329 -0.005226 -0.001162 1.37257 1.79711 11.85975 0.015329 0.005226 -0.001162 7.21132 5.17732 6.89430 -0.012665 0.046804 -0.013393 15.27082 4.37368 6.89430 -0.012665 -0.046804 -0.013393 7.21056 9.13180 10.37742 -0.003138 -0.035313 0.032357 15.27006 0.41920 10.37742 -0.003138 0.035313 0.032357 6.75750 4.50971 5.53802 -0.012727 -0.018629 -0.038277 14.81700 5.04129 5.53802 -0.012727 0.018629 -0.038277 6.66869 0.40270 11.60468 0.006053 -0.017383 0.012533 14.72819 9.14830 11.60468 0.006053 0.017383 0.012533 ----------------------------------------------------------------------------------- total drift: 0.029907 -0.000000 0.098717 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6764940877 eV energy without entropy= -647.6764940877 energy(sigma->0) = -647.67649409 d Force = 0.1067703E-04[-0.138E-03, 0.159E-03] d Energy =-0.4482049E-04 0.555E-04 d Force = 0.3902086E+01[ 0.390E+01, 0.390E+01] d Ewald = 0.3902087E+01-0.679E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1484888E-03 (-0.1919337E-02) number of electron 480.0000011 magnetization augmentation part 17.5221908 magnetization free energy = -0.640203354869E+03 energy without entropy= -0.640203354869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4853430E-04 (-0.4906087E-04) number of electron 480.0000011 magnetization augmentation part 17.5221908 magnetization free energy = -0.640203403403E+03 energy without entropy= -0.640203403403E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1523 2 -40.1523 3 -39.4727 4 -39.4727 5 -38.7135 6 -38.7135 7 -42.5271 8 -42.5271 9 -43.4658 10 -43.4658 11 -42.3813 12 -42.3813 13 -97.4498 14 -97.4498 15 -97.6470 16 -97.6470 17 -96.1867 18 -96.1867 19 -97.6739 20 -97.6739 21 -96.3713 22 -96.3713 23 -97.4501 24 -97.4501 25 -96.4394 26 -96.4394 27 -97.4687 28 -97.4687 29 -97.5568 30 -97.5568 31 -78.7751 32 -78.7751 33 -78.9348 34 -78.9348 35 -78.8633 36 -78.8633 37 -78.4840 38 -78.4840 39 -79.4712 40 -79.4712 41 -78.0403 42 -78.0403 43 -80.1263 44 -80.1263 45 -79.2142 46 -79.2142 47 -79.5437 48 -79.5437 49 -78.2985 50 -78.2985 51 -79.9428 52 -79.9428 53 -78.6241 54 -78.6241 55 -79.2667 56 -79.2667 57 -78.6662 58 -78.6662 59 -79.5150 60 -79.5150 61 -78.2192 62 -78.2192 63 -79.2631 64 -79.2631 65 -78.3636 66 -78.3636 67 -42.2681 68 -42.2681 69 -42.2059 70 -42.2059 71 -42.4071 72 -42.4071 73 -42.4412 74 -42.4412 75 -42.4868 76 -42.4868 77 -41.5439 78 -41.5439 79 -42.3096 80 -42.3096 81 -42.1445 82 -42.1445 83 -41.1785 84 -41.1785 85 -42.8927 86 -42.8927 87 -41.2931 88 -41.2931 89 -43.2288 90 -43.2288 91 -42.9007 92 -42.9007 93 -43.6133 94 -43.6133 95 -43.9697 96 -43.9697 97 -43.0603 98 -43.0603 99 -43.0080 100 -43.0080 101 -41.6473 102 -41.6473 103 -41.5822 104 -41.5822 105 -42.8779 106 -42.8779 107 -42.6830 108 -42.6830 109 -43.9263 110 -43.9263 111 -41.6871 112 -41.6871 113 -43.0975 114 -43.0975 115 -42.2848 116 -42.2848 117 -42.4725 118 -42.4725 119 -42.1725 120 -42.1725 121 -42.4695 122 -42.4695 123 -41.4821 124 -41.4821 125 -42.9476 126 -42.9476 127 -43.0622 128 -43.0622 129 -41.5597 130 -41.5597 131 -42.5074 132 -42.5074 133 -41.9910 134 -41.9910 135 -42.7768 136 -42.7768 137 -41.6559 138 -41.6559 E-fermi : -3.5339 XC(G=0): -3.6795 alpha+bet : -2.6498 Fermi energy: -3.5338891548 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8743 2.00000 2 -32.8743 2.00000 3 -32.1868 2.00000 4 -32.1868 2.00000 5 -31.4312 2.00000 6 -31.4312 2.00000 7 -24.8163 2.00000 8 -24.8162 2.00000 9 -24.5639 2.00000 10 -24.5638 2.00000 11 -24.1745 2.00000 12 -24.1692 2.00000 13 -24.1286 2.00000 14 -24.1241 2.00000 15 -24.1102 2.00000 16 -24.1081 2.00000 17 -23.9059 2.00000 18 -23.9059 2.00000 19 -23.8349 2.00000 20 -23.8341 2.00000 21 -23.7782 2.00000 22 -23.7778 2.00000 23 -23.5918 2.00000 24 -23.5903 2.00000 25 -23.5155 2.00000 26 -23.5134 2.00000 27 -23.3564 2.00000 28 -23.3564 2.00000 29 -23.3213 2.00000 30 -23.3209 2.00000 31 -23.2196 2.00000 32 -23.2196 2.00000 33 -23.0625 2.00000 34 -23.0621 2.00000 35 -22.9717 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0.963E+01 -.142E+02 -.343E+01 -.680E+00 0.713E+01 -.144E-03 0.334E-03 0.386E-03 -.314E+02 0.896E+01 0.710E+01 0.348E+02 -.963E+01 -.142E+02 -.343E+01 0.680E+00 0.713E+01 -.144E-03 -.334E-03 0.386E-03 0.613E+01 0.673E+02 0.113E+03 -.664E+01 -.742E+02 -.117E+03 0.497E+00 0.688E+01 0.378E+01 0.127E-03 0.169E-03 -.133E-03 0.613E+01 -.673E+02 0.113E+03 -.664E+01 0.742E+02 -.117E+03 0.497E+00 -.688E+01 0.378E+01 0.127E-03 -.169E-03 -.133E-03 0.111E+02 -.687E+02 -.119E+03 -.121E+02 0.758E+02 0.122E+03 0.980E+00 -.703E+01 -.273E+01 -.231E-03 -.450E-03 0.224E-03 0.111E+02 0.687E+02 -.119E+03 -.121E+02 -.758E+02 0.122E+03 0.980E+00 0.703E+01 -.273E+01 -.231E-03 0.450E-03 0.224E-03 ----------------------------------------------------------------------------------------------- -.223E+02 -.680E-10 -.674E+02 -.222E-12 -.711E-13 0.101E-11 0.223E+02 0.000E+00 0.674E+02 0.896E-03 0.104E-10 0.547E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01809 2.28673 3.87470 0.007388 0.000947 0.008534 12.07759 7.26427 3.87470 0.007388 -0.000947 0.008534 1.22473 7.15071 6.52463 0.014487 0.005754 -0.019770 9.28423 2.40029 6.52463 0.014487 -0.005754 -0.019770 1.43647 7.19724 10.75959 -0.008404 0.006057 -0.012798 9.49597 2.35376 10.75959 -0.008404 -0.006057 -0.012798 4.08444 2.43816 8.60025 0.004512 0.023484 -0.049716 12.14394 7.11284 8.60025 0.004512 -0.023484 -0.049716 6.72256 7.22922 5.12604 -0.016791 0.024970 -0.020587 14.78206 2.32178 5.12604 -0.016791 -0.024970 -0.020587 6.78421 7.17310 12.16338 -0.029358 0.055091 0.033337 14.84371 2.37790 12.16338 -0.029358 -0.055091 0.033337 11.88992 2.34494 8.41819 -0.008891 0.004996 0.005137 3.83042 7.20606 8.41819 -0.008891 -0.004996 0.005137 2.61324 9.25533 4.61546 -0.044287 -0.053033 0.038332 10.67274 0.29567 4.61546 -0.044287 0.053033 0.038332 2.75316 4.96996 12.36135 0.016591 0.015561 -0.007407 10.81266 4.58104 12.36135 0.016591 -0.015561 -0.007407 2.43045 4.67134 4.82052 -0.006822 0.019085 0.038042 10.48995 4.87966 4.82052 -0.006822 -0.019085 0.038042 2.65234 0.11004 12.20375 0.002405 0.015324 -0.024491 10.71184 9.44096 12.20375 0.002405 -0.015324 -0.024491 6.93992 2.61790 4.36784 -0.003130 -0.009362 0.010559 14.99942 6.93310 4.36784 -0.003130 0.009362 0.010559 6.70679 2.44228 12.10874 0.003389 -0.019220 -0.007768 14.76629 7.10872 12.10874 0.003389 0.019220 -0.007768 0.22788 9.44320 8.54141 0.016912 -0.002801 -0.005661 8.28738 0.10780 8.54141 0.016912 0.002801 -0.005661 0.20450 4.97719 8.59267 -0.018811 0.017829 0.011467 8.26400 4.57381 8.59267 -0.018811 -0.017829 0.011467 2.04528 2.45155 8.38300 -0.011101 -0.075180 0.004649 10.10478 7.09945 8.38300 -0.011101 0.075180 0.004649 6.16340 2.31740 8.31035 -0.017479 0.002301 0.028775 14.22290 7.23360 8.31035 -0.017479 -0.002301 0.028775 4.09641 4.21602 7.52852 0.010633 0.043654 0.011656 12.15591 5.33498 7.52852 0.010633 -0.043654 0.011656 4.05114 0.61559 9.50751 -0.021044 0.030482 0.026189 12.11064 8.93541 9.50751 -0.021044 -0.030482 0.026189 4.22480 1.45731 6.62416 -0.068947 0.032842 0.027937 12.28430 8.09369 6.62416 -0.068947 -0.032842 0.027937 4.38583 3.40684 10.33792 0.018596 -0.029259 -0.012775 12.44533 6.14416 10.33792 0.018596 0.029259 -0.012775 7.42663 6.16525 3.34317 -0.011516 -0.058154 0.054911 15.48613 3.38575 3.34317 -0.011516 0.058154 0.054911 7.30941 8.20392 14.00276 -0.038099 -0.014910 -0.053723 15.36891 1.34708 14.00276 -0.038099 0.014910 -0.053723 4.76614 6.90176 4.49761 0.028715 0.020430 -0.009554 12.82564 2.64924 4.49761 0.028715 -0.020430 -0.009554 4.78704 7.36830 12.71142 0.008021 -0.000387 -0.048729 12.84654 2.18270 12.71142 0.008021 0.000387 -0.048729 6.77992 9.00190 3.94717 -0.028259 0.090019 0.066661 14.83942 0.54910 3.94717 -0.028259 -0.090019 0.066661 6.78963 5.34848 13.14322 -0.006147 0.004066 0.018709 14.84913 4.20252 13.14322 -0.006147 -0.004066 0.018709 6.13874 8.36054 6.73138 0.044604 0.013516 -0.016761 14.19824 1.19046 6.73138 0.044604 -0.013516 -0.016761 6.33176 6.34080 10.34440 0.001036 0.032448 0.019697 14.39126 3.21020 10.34440 0.001036 -0.032448 0.019697 8.73424 7.49424 5.48380 -0.011637 -0.071837 0.037301 0.67474 2.05676 5.48380 -0.011637 0.071837 0.037301 8.81969 6.97324 11.84488 0.003235 0.012556 -0.002505 0.76019 2.57776 11.84488 0.003235 -0.012556 -0.002505 6.81013 5.37804 6.00555 0.019182 -0.002187 0.070739 14.86963 4.17296 6.00555 0.019182 0.002187 0.070739 6.78423 9.02924 11.25830 0.003156 0.004684 -0.024383 14.84373 0.52176 11.25830 0.003156 -0.004684 -0.024383 9.53864 6.30730 8.53502 -0.015079 -0.008136 0.012444 1.47914 3.24370 8.53502 -0.015079 0.008136 0.012444 9.55199 7.89737 8.56391 0.003845 -0.058956 0.002037 1.49249 1.65363 8.56391 0.003845 0.058956 0.002037 6.71300 3.11994 8.48756 -0.012385 -0.004248 -0.004948 14.77250 6.43106 8.48756 -0.012385 0.004248 -0.004948 6.70252 1.55406 8.62878 0.002707 0.013971 -0.009552 14.76202 7.99694 8.62878 0.002707 -0.013971 -0.009552 11.62330 5.26145 6.70496 -0.024817 0.013895 -0.049749 3.56380 4.28955 6.70496 -0.024817 -0.013895 -0.049749 11.72039 9.00608 10.42646 0.007055 0.042675 -0.004098 3.66089 0.54492 10.42646 0.007055 -0.042675 -0.004098 4.06450 5.11478 7.93658 0.018114 -0.014401 0.025466 12.12400 4.43622 7.93658 0.018114 0.014401 0.025466 3.97808 9.26730 9.11671 -0.004308 -0.015739 0.019364 12.03758 0.28370 9.11671 -0.004308 0.015739 0.019364 11.84358 5.63053 10.94802 -0.040132 -0.026898 0.012762 3.78408 3.92047 10.94802 -0.040132 0.026898 0.012762 11.76888 8.86370 6.28034 -0.015550 -0.005922 -0.006819 3.70938 0.68730 6.28034 -0.015550 0.005922 -0.006819 5.12536 3.07967 10.92082 0.007722 -0.007240 -0.017736 13.18486 6.47133 10.92082 0.007722 0.007240 -0.017736 5.16701 1.21193 6.56225 0.072188 -0.048059 -0.003481 13.22651 8.33907 6.56225 0.072188 0.048059 -0.003481 0.17218 1.04525 13.89581 0.065514 -0.041074 -0.015819 8.23168 8.50575 13.89581 0.065514 0.041074 -0.015819 0.14174 3.90902 3.64803 0.036201 -0.033550 -0.018004 8.20124 5.64198 3.64803 0.036201 0.033550 -0.018004 6.79080 5.49773 3.02561 0.037529 0.009679 0.006849 14.85030 4.05327 3.02561 0.037529 -0.009679 0.006849 6.78337 9.00614 14.17326 0.025609 -0.010571 -0.016266 14.84287 0.54486 14.17326 0.025609 0.010571 -0.016266 12.24048 3.41490 4.70765 -0.009785 -0.008487 -0.007258 4.18098 6.13610 4.70765 -0.009785 0.008487 -0.007258 12.25647 1.39811 12.57261 0.027498 -0.003629 0.010006 4.19697 8.15289 12.57261 0.027498 0.003629 0.010006 4.18947 6.57575 12.67530 -0.004416 -0.032938 0.000965 12.24897 2.97525 12.67530 -0.004416 0.032938 0.000965 4.15664 7.67907 4.43163 -0.008522 -0.000559 -0.002431 12.21614 1.87193 4.43163 -0.008522 0.000559 -0.002431 6.32675 5.28160 13.99297 -0.014359 -0.011480 -0.005167 14.38625 4.26940 13.99297 -0.014359 0.011480 -0.005167 7.32386 8.91097 3.14905 0.063553 -0.038598 -0.082181 15.38336 0.64003 3.14905 0.063553 0.038598 -0.082181 6.78838 4.42951 12.75619 -0.014401 -0.004640 0.006503 14.84788 5.12149 12.75619 -0.014401 0.004640 0.006503 6.88773 0.40107 4.22396 -0.034802 -0.041145 0.005377 14.94723 9.14993 4.22396 -0.034802 0.041145 0.005377 5.48926 6.48231 9.86221 0.042433 -0.016197 -0.016259 13.54876 3.06869 9.86221 0.042433 0.016197 -0.016259 5.40256 8.00033 7.29893 -0.022569 -0.032391 0.011535 13.46206 1.55067 7.29893 -0.022569 0.032391 0.011535 6.89870 5.72876 9.82192 -0.029346 0.009462 -0.018606 14.95820 3.82224 9.82192 -0.029346 -0.009462 -0.018606 6.83495 8.71734 7.35075 0.001549 -0.029511 -0.025788 14.89445 0.83366 7.35075 0.001549 0.029511 -0.025788 9.37509 6.18669 12.08576 -0.010218 -0.004511 0.003384 1.31559 3.36431 12.08576 -0.010218 0.004511 0.003384 9.29157 8.28704 5.29795 0.042502 0.055343 0.000990 1.23207 1.26396 5.29795 0.042502 -0.055343 0.000990 9.33388 6.73309 5.65306 -0.035682 0.043220 0.002180 1.27438 2.81791 5.65306 -0.035682 -0.043220 0.002180 9.43204 7.75380 11.85968 0.015911 -0.004519 -0.001143 1.37254 1.79720 11.85968 0.015911 0.004519 -0.001143 7.21121 5.17736 6.89463 -0.013930 0.047522 -0.016811 15.27071 4.37364 6.89463 -0.013930 -0.047522 -0.016811 7.21056 9.13177 10.37717 -0.004319 -0.035701 0.034723 15.27006 0.41923 10.37717 -0.004319 0.035701 0.034723 6.75740 4.50985 5.53834 -0.013218 -0.022333 -0.040860 14.81690 5.04115 5.53834 -0.013218 0.022333 -0.040860 6.66876 0.40275 11.60449 0.005774 -0.018727 0.012386 14.72826 9.14825 11.60449 0.005774 0.018727 0.012386 ----------------------------------------------------------------------------------- total drift: 0.061162 -0.000000 0.102368 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6765638270 eV energy without entropy= -647.6765638270 energy(sigma->0) = -647.67656383 d Force = 0.4775605E-04[ 0.316E-04, 0.639E-04] d Energy = 0.6973924E-04-0.220E-04 d Force =-0.1810701E+01[-0.181E+01,-0.181E+01] d Ewald =-0.1810701E+01 0.458E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2391927E-03 (-0.1389789E+00) number of electron 480.0000013 magnetization augmentation part 17.5208303 magnetization free energy = -0.640203115676E+03 energy without entropy= -0.640203115676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2744851E-02 (-0.2946173E-02) number of electron 480.0000013 magnetization augmentation part 17.5211881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9023 0.9023 free energy = -0.640205860527E+03 energy without entropy= -0.640205860527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1357860E-03 (-0.3280287E-04) number of electron 480.0000013 magnetization augmentation part 17.5214880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6109 1.0079 2.2140 free energy = -0.640205724741E+03 energy without entropy= -0.640205724741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1630979E-06 (-0.4942564E-04) number of electron 480.0000013 magnetization augmentation part 17.5214880 magnetization free energy = -0.640205724904E+03 energy without entropy= -0.640205724904E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1542 2 -40.1542 3 -39.4734 4 -39.4734 5 -38.7128 6 -38.7128 7 -42.5246 8 -42.5246 9 -43.4669 10 -43.4669 11 -42.3809 12 -42.3809 13 -97.4493 14 -97.4493 15 -97.6486 16 -97.6486 17 -96.1867 18 -96.1867 19 -97.6765 20 -97.6765 21 -96.3706 22 -96.3706 23 -97.4483 24 -97.4483 25 -96.4392 26 -96.4392 27 -97.4668 28 -97.4668 29 -97.5552 30 -97.5552 31 -78.7733 32 -78.7733 33 -78.9330 34 -78.9330 35 -78.8650 36 -78.8650 37 -78.4796 38 -78.4796 39 -79.4723 40 -79.4723 41 -78.0361 42 -78.0361 43 -80.1291 44 -80.1291 45 -79.2208 46 -79.2208 47 -79.5473 48 -79.5473 49 -78.3014 50 -78.3014 51 -79.9450 52 -79.9450 53 -78.6221 54 -78.6221 55 -79.2639 56 -79.2639 57 -78.6616 58 -78.6616 59 -79.5126 60 -79.5126 61 -78.2150 62 -78.2150 63 -79.2602 64 -79.2602 65 -78.3652 66 -78.3652 67 -42.2611 68 -42.2611 69 -42.2175 70 -42.2175 71 -42.4070 72 -42.4070 73 -42.4375 74 -42.4375 75 -42.4844 76 -42.4844 77 -41.5407 78 -41.5407 79 -42.3099 80 -42.3099 81 -42.1323 82 -42.1323 83 -41.1732 84 -41.1732 85 -42.8999 86 -42.8999 87 -41.2935 88 -41.2935 89 -43.2203 90 -43.2203 91 -42.8879 92 -42.8879 93 -43.5975 94 -43.5975 95 -43.9655 96 -43.9655 97 -43.0727 98 -43.0727 99 -43.0077 100 -43.0077 101 -41.6538 102 -41.6538 103 -41.5824 104 -41.5824 105 -42.8888 106 -42.8888 107 -42.6802 108 -42.6802 109 -43.8965 110 -43.8965 111 -41.6848 112 -41.6848 113 -43.1111 114 -43.1111 115 -42.2874 116 -42.2874 117 -42.4723 118 -42.4723 119 -42.1653 120 -42.1653 121 -42.4752 122 -42.4752 123 -41.4786 124 -41.4786 125 -42.9350 126 -42.9350 127 -43.0735 128 -43.0735 129 -41.5603 130 -41.5603 131 -42.5113 132 -42.5113 133 -41.9936 134 -41.9936 135 -42.7746 136 -42.7746 137 -41.6550 138 -41.6550 E-fermi : -3.5341 XC(G=0): -3.6738 alpha+bet : -2.6498 Fermi energy: -3.5340784063 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8761 2.00000 2 -32.8761 2.00000 3 -32.1874 2.00000 4 -32.1874 2.00000 5 -31.4306 2.00000 6 -31.4306 2.00000 7 -24.8109 2.00000 8 -24.8108 2.00000 9 -24.5573 2.00000 10 -24.5571 2.00000 11 -24.1751 2.00000 12 -24.1699 2.00000 13 -24.1313 2.00000 14 -24.1276 2.00000 15 -24.1109 2.00000 16 -24.1080 2.00000 17 -23.9094 2.00000 18 -23.9093 2.00000 19 -23.8339 2.00000 20 -23.8330 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----------------------------------------------------------------------------------------------- -.224E+02 -.102E-09 -.667E+02 -.462E-12 0.853E-13 0.169E-11 0.225E+02 0.000E+00 0.669E+02 -.287E-01 0.158E-10 -.830E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01822 2.28539 3.87384 0.008018 -0.000994 0.007319 12.07772 7.26561 3.87384 0.008018 0.000994 0.007319 1.22455 7.14975 6.52493 0.013925 0.005102 -0.021874 9.28405 2.40125 6.52493 0.013925 -0.005102 -0.021874 1.43614 7.19838 10.75973 -0.009282 0.006737 -0.013703 9.49564 2.35262 10.75973 -0.009282 -0.006737 -0.013703 4.08442 2.43857 8.59883 0.001341 0.017720 -0.039093 12.14392 7.11243 8.59883 0.001341 -0.017720 -0.039093 6.72243 7.22976 5.12609 -0.014711 0.020247 -0.013909 14.78193 2.32124 5.12609 -0.014711 -0.020247 -0.013909 6.78344 7.17513 12.16439 -0.020333 0.040581 0.020822 14.84294 2.37587 12.16439 -0.020333 -0.040581 0.020822 11.89016 2.34470 8.41747 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6.32486 5.28245 13.99228 -0.012418 -0.012028 -0.009974 14.38436 4.26855 13.99228 -0.012418 0.012028 -0.009974 7.32956 8.90970 3.14906 -0.003287 -0.017286 0.017230 15.38906 0.64130 3.14906 -0.003287 0.017286 0.017230 6.78842 4.43024 12.75624 -0.014519 0.002537 0.007549 14.84792 5.12076 12.75624 -0.014519 -0.002537 0.007549 6.88805 0.40082 4.22365 -0.024817 0.002985 0.010973 14.94755 9.15018 4.22365 -0.024817 -0.002985 0.010973 5.48939 6.48157 9.86216 0.021582 -0.009674 -0.023443 13.54889 3.06943 9.86216 0.021582 0.009674 -0.023443 5.40086 8.00211 7.29756 -0.024854 -0.034582 0.017092 13.46036 1.54889 7.29756 -0.024854 0.034582 0.017092 6.89797 5.72841 9.82186 -0.030856 0.016045 -0.008551 14.95747 3.82259 9.82186 -0.030856 -0.016045 -0.008551 6.83364 8.71818 7.34934 0.009965 -0.024680 -0.014087 14.89314 0.83282 7.34934 0.009965 0.024680 -0.014087 9.37494 6.18588 12.08478 -0.012403 -0.000612 0.003047 1.31544 3.36512 12.08478 -0.012403 0.000612 0.003047 9.29153 8.28836 5.30128 0.014989 0.022502 0.007397 1.23203 1.26264 5.30128 0.014989 -0.022502 0.007397 9.33301 6.73492 5.65607 -0.016568 0.012209 0.010262 1.27351 2.81608 5.65607 -0.016568 -0.012209 0.010262 9.43201 7.75300 11.85909 0.024548 0.003719 -0.001327 1.37251 1.79800 11.85909 0.024548 -0.003719 -0.001327 7.21006 5.17845 6.89712 -0.003027 0.037070 0.004975 15.26956 4.37255 6.89712 -0.003027 -0.037070 0.004975 7.21044 9.13094 10.37567 0.001764 -0.033606 0.020995 15.26994 0.42006 10.37567 0.001764 0.033606 0.020995 6.75640 4.51061 5.54044 -0.010446 -0.015053 -0.030841 14.81590 5.04039 5.54044 -0.010446 0.015053 -0.030841 6.66944 0.40282 11.60305 0.007074 -0.030054 0.005245 14.72894 9.14818 11.60305 0.007074 0.030054 0.005245 ----------------------------------------------------------------------------------- total drift: 0.133654 -0.000000 0.111906 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6805687513 eV energy without entropy= -647.6805687513 energy(sigma->0) = -647.68056875 d Force = 0.3645614E-02[ 0.220E-02, 0.509E-02] d Energy = 0.4004924E-02-0.359E-03 d Force =-0.2309629E+02[-0.231E+02,-0.231E+02] d Ewald =-0.2309629E+02-0.819E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004005 1 .order -0.003646 -0.005090 -0.002201 (g-gl).g = 0.180E-01 g.g = 0.156E-01 gl.gl = 0.363E-01 g(Force) = 0.156E-01 g(Stress)= 0.000E+00 ortho = 0.172E-02 gamma = 0.49641 trial = 0.30946 opt step = 0.54525 (harmonic = 0.54525) maximal distance =0.01003508 next E = -647.681048 (d E = -0.00448) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.1300688E-02 (-0.8135651E-01) number of electron 480.0000014 magnetization augmentation part 17.5204110 magnetization free energy = -0.640204424053E+03 energy without entropy= -0.640204424053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1634353E-02 (-0.1765419E-02) number of electron 480.0000014 magnetization augmentation part 17.5206265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9254 0.9254 free energy = -0.640206058406E+03 energy without entropy= -0.640206058406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.6492021E-04 (-0.1971321E-04) number of electron 480.0000014 magnetization augmentation part 17.5206265 magnetization free energy = -0.640205993486E+03 energy without entropy= -0.640205993486E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1555 2 -40.1555 3 -39.4736 4 -39.4736 5 -38.7122 6 -38.7122 7 -42.5233 8 -42.5233 9 -43.4676 10 -43.4676 11 -42.3805 12 -42.3805 13 -97.4485 14 -97.4485 15 -97.6498 16 -97.6498 17 -96.1862 18 -96.1862 19 -97.6782 20 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----------------------------------------------------------------------------------------------- -.226E+02 -.311E-10 -.661E+02 0.133E-12 -.853E-13 0.242E-12 0.227E+02 0.000E+00 0.666E+02 0.853E-01 -.257E-10 -.362E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01831 2.28438 3.87318 0.010693 -0.000457 0.009806 12.07781 7.26662 3.87318 0.010693 0.000457 0.009806 1.22440 7.14902 6.52516 0.013378 0.004414 -0.022616 9.28390 2.40198 6.52516 0.013378 -0.004414 -0.022616 1.43588 7.19925 10.75983 -0.008263 0.005750 -0.013124 9.49538 2.35175 10.75983 -0.008263 -0.005750 -0.013124 4.08441 2.43887 8.59776 -0.000846 0.011998 -0.030597 12.14391 7.11213 8.59776 -0.000846 -0.011998 -0.030597 6.72234 7.23016 5.12614 -0.012897 0.017434 -0.008944 14.78184 2.32084 5.12614 -0.012897 -0.017434 -0.008944 6.78286 7.17669 12.16516 -0.012478 0.027882 0.011703 14.84236 2.37431 12.16516 -0.012478 -0.027882 0.011703 11.89033 2.34451 8.41691 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13.99175 -0.009501 -0.012389 -0.013706 14.38291 4.26790 13.99175 -0.009501 0.012389 -0.013706 7.33390 8.90874 3.14907 -0.053399 -0.000744 0.090433 15.39340 0.64226 3.14907 -0.053399 0.000744 0.090433 6.78846 4.43079 12.75627 -0.013945 0.007545 0.008343 14.84796 5.12021 12.75627 -0.013945 -0.007545 0.008343 6.88828 0.40063 4.22342 -0.016079 0.037572 0.015146 14.94778 9.15037 4.22342 -0.016079 -0.037572 0.015146 5.48950 6.48100 9.86213 0.006560 -0.004660 -0.028689 13.54900 3.07000 9.86213 0.006560 0.004660 -0.028689 5.39957 8.00346 7.29651 -0.024864 -0.035703 0.020123 13.45907 1.54754 7.29651 -0.024864 0.035703 0.020123 6.89741 5.72815 9.82182 -0.031133 0.020906 -0.001139 14.95691 3.82285 9.82182 -0.031133 -0.020906 -0.001139 6.83264 8.71882 7.34827 0.016724 -0.020806 -0.005822 14.89214 0.83218 7.34827 0.016724 0.020806 -0.005822 9.37482 6.18526 12.08404 -0.013108 0.002321 0.003219 1.31532 3.36574 12.08404 -0.013108 -0.002321 0.003219 9.29150 8.28936 5.30382 -0.005853 -0.002841 0.011446 1.23200 1.26164 5.30382 -0.005853 0.002841 0.011446 9.33235 6.73631 5.65837 -0.002264 -0.010780 0.015832 1.27285 2.81469 5.65837 -0.002264 0.010780 0.015832 9.43200 7.75239 11.85864 0.032013 0.010215 -0.001408 1.37250 1.79861 11.85864 0.032013 -0.010215 -0.001408 7.20919 5.17928 6.89902 0.005681 0.028785 0.020198 15.26869 4.37172 6.89902 0.005681 -0.028785 0.020198 7.21035 9.13031 10.37452 0.006849 -0.031715 0.011568 15.26985 0.42069 10.37452 0.006849 0.031715 0.011568 6.75563 4.51120 5.54203 -0.007878 -0.010565 -0.023843 14.81513 5.03980 5.54203 -0.007878 0.010565 -0.023843 6.66996 0.40288 11.60196 0.008310 -0.037285 0.000607 14.72946 9.14812 11.60196 0.008310 0.037285 0.000607 ----------------------------------------------------------------------------------- total drift: 0.097439 -0.000000 0.107611 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6821149382 eV energy without entropy= -647.6821149382 energy(sigma->0) = -647.68211494 d Force = 0.1305079E-02[ 0.933E-03, 0.168E-02] d Energy = 0.1546187E-02-0.241E-03 d Force =-0.1758702E+02[-0.176E+02,-0.176E+02] d Ewald =-0.1758701E+02-0.444E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.9020208E-02 (-0.3197592E+00) number of electron 480.0000011 magnetization augmentation part 17.5188062 magnetization free energy = -0.640197038198E+03 energy without entropy= -0.640197038198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6189094E-02 (-0.6662026E-02) number of electron 480.0000011 magnetization augmentation part 17.5193606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9252 0.9252 free energy = -0.640203227292E+03 energy without entropy= -0.640203227292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2617809E-03 (-0.7562131E-04) number of electron 480.0000011 magnetization augmentation part 17.5196895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6139 1.0124 2.2154 free energy = -0.640202965511E+03 energy without entropy= -0.640202965511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2449688E-05 (-0.9946963E-04) number of electron 480.0000011 magnetization augmentation part 17.5196895 magnetization free energy = -0.640202967961E+03 energy without entropy= -0.640202967961E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 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0.111E+02 -.687E+02 -.119E+03 -.120E+02 0.756E+02 0.122E+03 0.972E+00 -.700E+01 -.272E+01 0.390E-03 -.230E-03 -.460E-04 0.111E+02 0.687E+02 -.119E+03 -.120E+02 -.756E+02 0.122E+03 0.972E+00 0.700E+01 -.272E+01 0.390E-03 0.230E-03 -.460E-04 ----------------------------------------------------------------------------------------------- -.227E+02 -.632E-11 -.653E+02 -.162E-12 0.426E-13 -.162E-11 0.229E+02 0.000E+00 0.656E+02 -.395E-01 -.748E-11 -.195E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01850 2.28235 3.87187 0.015859 -0.000073 0.013329 12.07800 7.26865 3.87187 0.015859 0.000073 0.013329 1.22412 7.14756 6.52562 0.012041 0.002243 -0.020482 9.28362 2.40344 6.52562 0.012041 -0.002243 -0.020482 1.43538 7.20098 10.76005 -0.007700 0.006237 -0.014430 9.49488 2.35002 10.76005 -0.007700 -0.006237 -0.014430 4.08439 2.43949 8.59560 -0.003438 0.003029 -0.012071 12.14389 7.11151 8.59560 -0.003438 -0.003029 -0.012071 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----------------------------------------------------------------------------------- total drift: 0.142004 -0.000000 0.084386 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6816312550 eV energy without entropy= -647.6816312550 energy(sigma->0) = -647.68163126 d Force =-0.1270402E-02[-0.441E-02, 0.187E-02] d Energy =-0.4836832E-03-0.787E-03 d Force =-0.3514548E+02[-0.351E+02,-0.352E+02] d Ewald =-0.3514546E+02-0.258E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.2761994E-03 (-0.1581203E+00) number of electron 480.0000014 magnetization augmentation part 17.5213495 magnetization free energy = -0.640202689312E+03 energy without entropy= -0.640202689312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3142054E-02 (-0.3364452E-02) number of electron 480.0000014 magnetization augmentation part 17.5213982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8655 0.8655 free energy = -0.640205831365E+03 energy without entropy= -0.640205831365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1698109E-03 (-0.3635820E-04) number of electron 480.0000014 magnetization augmentation part 17.5207733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5858 1.0102 2.1615 free energy = -0.640205661554E+03 energy without entropy= -0.640205661554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.1986643E-04 (-0.5632927E-04) number of electron 480.0000014 magnetization 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0.00000 0.00000 vdW -9.40423 -8.64485 -8.22413 0.00000 0.00000 0.21365 ------------------------------------------------------------------------------------- Total -7.64285 -11.10194 -4.21477 0.00000 0.00000 0.00303 in kB -3.05918 -4.44374 -1.68703 0.00000 0.00000 0.00121 external pressure = -3.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.90015 0.010882 -0.023869 0.032132 7.21030 9.12994 10.37384 0.010295 -0.030983 0.004141 15.26980 0.42106 10.37384 0.010295 0.030983 0.004141 6.75518 4.51155 5.54298 -0.006833 -0.007663 -0.018658 14.81468 5.03945 5.54298 -0.006833 0.007663 -0.018658 6.67026 0.40292 11.60131 0.009743 -0.042127 -0.003179 14.72976 9.14808 11.60131 0.009743 0.042127 -0.003179 ----------------------------------------------------------------------------------- total drift: 0.051135 -0.000000 0.140462 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6825211399 eV energy without entropy= -647.6825211399 energy(sigma->0) = -647.68252114 d Force = 0.1016838E-02[-0.106E-02, 0.310E-02] d Energy = 0.8898849E-03 0.127E-03 d Force = 0.2468667E+02[ 0.247E+02, 0.247E+02] d Ewald = 0.2468666E+02 0.900E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.1748476E-02 (-0.3940015E-01) number of electron 480.0000013 magnetization augmentation part 17.5196982 magnetization free energy = -0.640203913078E+03 energy without entropy= -0.640203913078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7716462E-03 (-0.8310259E-03) number of electron 480.0000013 magnetization augmentation part 17.5198859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8506 0.8506 free energy = -0.640204684724E+03 energy without entropy= -0.640204684724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.4475093E-04 (-0.7926145E-05) number of electron 480.0000013 magnetization augmentation part 17.5198859 magnetization free energy = -0.640204639973E+03 energy without entropy= -0.640204639973E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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----------------------------------------------------------------------------------- total drift: 0.096827 -0.000000 0.108608 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6824124523 eV energy without entropy= -647.6824124523 energy(sigma->0) = -647.68241245 d Force = 0.5704437E-04[-0.417E-03, 0.531E-03] d Energy =-0.1086876E-03 0.166E-03 d Force =-0.1234567E+02[-0.123E+02,-0.123E+02] d Ewald =-0.1234567E+02-0.512E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.5710280E-04 (-0.3971744E-01) number of electron 480.0000011 magnetization augmentation part 17.5201409 magnetization free energy = -0.640204741827E+03 energy without entropy= -0.640204741827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7163088E-03 (-0.7962676E-03) number of electron 480.0000011 magnetization augmentation part 17.5200287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9572 0.9572 free energy = -0.640205458136E+03 energy without entropy= -0.640205458136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) : 0.2510974E-04 (-0.8665301E-05) number of electron 480.0000011 magnetization augmentation part 17.5200287 magnetization free energy = -0.640205433026E+03 energy without entropy= -0.640205433026E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1603 2 -40.1603 3 -39.4743 4 -39.4743 5 -38.7093 6 -38.7093 7 -42.5173 8 -42.5173 9 -43.4705 10 -43.4705 11 -42.3777 12 -42.3777 13 -97.4464 14 -97.4464 15 -97.6549 16 -97.6549 17 -96.1841 18 -96.1841 19 -97.6832 20 -97.6832 21 -96.3688 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0.024653 1.49159 1.65717 8.55990 -0.050851 -0.051849 0.024653 6.71116 3.11959 8.48816 -0.012853 -0.001935 -0.003871 14.77066 6.43141 8.48816 -0.012853 0.001935 -0.003871 6.70168 1.55333 8.62621 -0.013320 0.031632 -0.016331 14.76118 7.99767 8.62621 -0.013320 -0.031632 -0.016331 11.62093 5.26582 6.70170 -0.006655 -0.027570 -0.001953 3.56143 4.28518 6.70170 -0.006655 0.027570 -0.001953 11.71781 9.01076 10.42713 0.003858 0.002620 0.011098 3.65831 0.54024 10.42713 0.003858 -0.002620 0.011098 4.06736 5.11362 7.93809 -0.006605 -0.023444 -0.021393 12.12686 4.43738 7.93809 -0.006605 0.023444 -0.021393 3.97461 9.26680 9.11793 0.011784 0.065390 0.028415 12.03411 0.28420 9.11793 0.011784 -0.065390 0.028415 11.84218 5.62958 10.94467 -0.004814 -0.000182 -0.004316 3.78268 3.92142 10.94467 -0.004814 0.000182 -0.004316 11.76273 8.86592 6.27975 -0.071149 0.066341 -0.029747 3.70323 0.68508 6.27975 -0.071149 -0.066341 -0.029747 5.12561 3.08031 10.91950 0.027202 -0.018805 0.004737 13.18511 6.47069 10.91950 0.027202 0.018805 0.004737 5.16323 1.19824 6.56437 -0.023840 -0.022196 0.005287 13.22273 8.35276 6.56437 -0.023840 0.022196 0.005287 0.17858 1.03714 13.88517 -0.061888 0.004474 -0.001171 8.23808 8.51386 13.88517 -0.061888 -0.004474 -0.001171 0.15306 3.91339 3.66133 -0.037387 -0.079350 -0.037730 8.21256 5.63761 3.66133 -0.037387 0.079350 -0.037730 6.80324 5.48918 3.03120 0.070005 0.042867 0.031490 14.86274 4.06182 3.03120 0.070005 -0.042867 0.031490 6.78899 9.01212 14.16501 -0.026900 0.070197 0.006187 14.84849 0.53888 14.16501 -0.026900 -0.070197 0.006187 12.24218 3.41628 4.70596 0.029107 -0.039327 -0.016729 4.18268 6.13472 4.70596 0.029107 0.039327 -0.016729 12.25806 1.39635 12.57198 -0.005251 -0.020081 0.009896 4.19856 8.15465 12.57198 -0.005251 0.020081 0.009896 4.19050 6.57575 12.67207 -0.004908 -0.009968 0.002706 12.25000 2.97525 12.67207 -0.004908 0.009968 0.002706 4.15950 7.67564 4.42823 -0.030495 0.043238 -0.006494 12.21900 1.87536 4.42823 -0.030495 -0.043238 -0.006494 6.32054 5.28435 13.99065 -0.009119 -0.013329 -0.014874 14.38004 4.26665 13.99065 -0.009119 0.013329 -0.014874 7.34212 8.90690 3.14964 -0.113476 0.026903 0.179063 15.40162 0.64410 3.14964 -0.113476 -0.026903 0.179063 6.78849 4.43193 12.75637 -0.013214 0.017931 0.009807 14.84799 5.11907 12.75637 -0.013214 -0.017931 0.009807 6.88874 0.40050 4.22303 -0.002299 0.079422 0.014980 14.94824 9.15050 4.22303 -0.002299 -0.079422 0.014980 5.48967 6.47990 9.86195 -0.014108 0.003993 -0.032577 13.54917 3.07110 9.86195 -0.014108 -0.003993 -0.032577 5.39692 8.00601 7.29452 -0.021099 -0.033982 0.021196 13.45642 1.54499 7.29452 -0.021099 0.033982 0.021196 6.89620 5.72772 9.82176 -0.027101 0.025612 0.010544 14.95570 3.82328 9.82176 -0.027101 -0.025612 0.010544 6.83074 8.72003 7.34617 0.028207 -0.013381 0.009495 14.89024 0.83097 7.34617 0.028207 0.013381 0.009495 9.37454 6.18407 12.08258 -0.016570 0.008129 0.002489 1.31504 3.36693 12.08258 -0.016570 -0.008129 0.002489 9.29134 8.29124 5.30888 -0.038910 -0.039901 0.020419 1.23184 1.25976 5.30888 -0.038910 0.039901 0.020419 9.33110 6.73894 5.66299 0.017955 -0.045860 0.027178 1.27160 2.81206 5.66299 0.017955 0.045860 0.027178 9.43209 7.75124 11.85775 0.040443 0.016731 -0.001936 1.37259 1.79976 11.85775 0.040443 -0.016731 -0.001936 7.20752 5.18097 6.90290 0.019339 0.014025 0.047798 15.26702 4.37003 6.90290 0.019339 -0.014025 0.047798 7.21022 9.12898 10.37225 0.014796 -0.028088 -0.005431 15.26972 0.42202 10.37225 0.014796 0.028088 -0.005431 6.75411 4.51234 5.54514 -0.003743 0.001888 -0.006964 14.81361 5.03866 5.54514 -0.003743 -0.001888 -0.006964 6.67101 0.40285 11.59978 0.009662 -0.042201 -0.006039 14.73051 9.14815 11.59978 0.009662 0.042201 -0.006039 ----------------------------------------------------------------------------------- total drift: 0.116794 -0.000000 0.099785 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6841170782 eV energy without entropy= -647.6841170782 energy(sigma->0) = -647.68411708 d Force = 0.1721399E-02[ 0.160E-02, 0.184E-02] d Energy = 0.1704626E-02 0.168E-04 d Force =-0.1240919E+02[-0.124E+02,-0.124E+02] d Ewald =-0.1240919E+02-0.591E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001705 1 .order -0.001721 -0.001843 -0.001600 (g-gl).g = 0.398E-01 g.g = 0.358E-01 gl.gl = 0.156E-01 g(Force) = 0.358E-01 g(Stress)= 0.000E+00 ortho =-0.252E-02 gamma = 2.55250 trial = 0.06270 opt step = 0.25081 (harmonic = 0.47688) maximal distance =0.01034997 next E = -647.689419 (d E = -0.00701) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5519121E-02 (-0.3630184E+00) number of electron 480.0000004 magnetization augmentation part 17.5201002 magnetization free energy = -0.640199939015E+03 energy without entropy= -0.640199939015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.6956393E-02 (-0.7555240E-02) number of electron 480.0000004 magnetization augmentation part 17.5202626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9175 0.9175 free energy = -0.640206895408E+03 energy without entropy= -0.640206895408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3008353E-03 (-0.8286897E-04) number of electron 480.0000004 magnetization augmentation part 17.5202994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6262 1.0161 2.2363 free energy = -0.640206594572E+03 energy without entropy= -0.640206594572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1031310E-04 (-0.1182751E-03) number of electron 480.0000004 magnetization augmentation part 17.5206716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3450 2.2899 0.9540 0.7910 free energy = -0.640206584259E+03 energy without entropy= -0.640206584259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.9721076E-05 (-0.2243152E-04) number of electron 480.0000004 magnetization augmentation part 17.5206716 magnetization free energy = -0.640206593980E+03 energy without entropy= -0.640206593980E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1655 2 -40.1655 3 -39.4744 4 -39.4744 5 -38.7066 6 -38.7066 7 -42.5109 8 -42.5109 9 -43.4717 10 -43.4717 11 -42.3742 12 -42.3742 13 -97.4443 14 -97.4443 15 -97.6614 16 -97.6614 17 -96.1826 18 -96.1826 19 -97.6871 20 -97.6871 21 -96.3676 22 -96.3676 23 -97.4451 24 -97.4451 25 -96.4329 26 -96.4329 27 -97.4575 28 -97.4575 29 -97.5450 30 -97.5450 31 -78.7705 32 -78.7705 33 -78.9256 34 -78.9256 35 -78.8637 36 -78.8637 37 -78.4566 38 -78.4566 39 -79.4686 40 -79.4686 41 -78.0174 42 -78.0174 43 -80.1295 44 -80.1295 45 -79.2308 46 -79.2308 47 -79.5699 48 -79.5699 49 -78.3113 50 -78.3113 51 -79.9466 52 -79.9466 53 -78.6116 54 -78.6116 55 -79.2671 56 -79.2671 57 -78.6418 58 -78.6418 59 -79.5159 60 -79.5159 61 -78.1938 62 -78.1938 63 -79.2457 64 -79.2457 65 -78.3681 66 -78.3681 67 -42.2451 68 -42.2451 69 -42.2401 70 -42.2401 71 -42.4013 72 -42.4013 73 -42.4287 74 -42.4287 75 -42.4717 76 -42.4717 77 -41.5261 78 -41.5261 79 -42.3117 80 -42.3117 81 -42.1006 82 -42.1006 83 -41.1466 84 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-16.2337 2.00000 60 -16.2290 2.00000 61 -16.0381 2.00000 62 -16.0376 2.00000 63 -15.9454 2.00000 64 -15.9439 2.00000 65 -15.7888 2.00000 66 -15.7876 2.00000 67 -15.6738 2.00000 68 -15.6715 2.00000 69 -15.6470 2.00000 70 -15.6468 2.00000 71 -15.6226 2.00000 72 -15.6204 2.00000 73 -14.9024 2.00000 74 -14.9015 2.00000 75 -14.8767 2.00000 76 -14.8758 2.00000 77 -14.8361 2.00000 78 -14.8361 2.00000 79 -12.5189 2.00000 80 -12.5105 2.00000 81 -12.3500 2.00000 82 -12.3498 2.00000 83 -12.0835 2.00000 84 -12.0817 2.00000 85 -12.0268 2.00000 86 -12.0140 2.00000 87 -11.9276 2.00000 88 -11.8933 2.00000 89 -11.6872 2.00000 90 -11.6871 2.00000 91 -11.6808 2.00000 92 -11.6769 2.00000 93 -11.6636 2.00000 94 -11.6498 2.00000 95 -11.4903 2.00000 96 -11.4864 2.00000 97 -11.3944 2.00000 98 -11.3636 2.00000 99 -11.2839 2.00000 100 -11.2776 2.00000 101 -11.2179 2.00000 102 -11.1994 2.00000 103 -11.0790 2.00000 104 -11.0760 2.00000 105 -10.8917 2.00000 106 -10.8791 2.00000 107 -10.8664 2.00000 108 -10.8491 2.00000 109 -10.7536 2.00000 110 -10.6520 2.00000 111 -10.5246 2.00000 112 -10.4572 2.00000 113 -10.3729 2.00000 114 -10.3712 2.00000 115 -10.2610 2.00000 116 -10.2234 2.00000 117 -9.5836 2.00000 118 -9.5261 2.00000 119 -9.3080 2.00000 120 -9.2914 2.00000 121 -9.2669 2.00000 122 -9.2543 2.00000 123 -9.2347 2.00000 124 -9.1761 2.00000 125 -9.1738 2.00000 126 -9.1404 2.00000 127 -8.7959 2.00000 128 -8.7109 2.00000 129 -8.7013 2.00000 130 -8.6922 2.00000 131 -8.6579 2.00000 132 -8.5381 2.00000 133 -8.4834 2.00000 134 -8.4638 2.00000 135 -8.4213 2.00000 136 -8.3987 2.00000 137 -8.3968 2.00000 138 -8.3537 2.00000 139 -8.2053 2.00000 140 -8.2041 2.00000 141 -8.1165 2.00000 142 -8.0047 2.00000 143 -7.9659 2.00000 144 -7.8738 2.00000 145 -7.8589 2.00000 146 -7.8399 2.00000 147 -7.7884 2.00000 148 -7.7876 2.00000 149 -7.6597 2.00000 150 -7.5270 2.00000 151 -7.1852 2.00000 152 -7.1714 2.00000 153 -6.8843 2.00000 154 -6.8708 2.00000 155 -6.6429 2.00000 156 -6.6258 2.00000 157 -6.5462 2.00000 158 -6.5189 2.00000 159 -6.4978 2.00000 160 -6.4946 2.00000 161 -6.3047 2.00000 162 -6.2858 2.00000 163 -6.2466 2.00000 164 -6.2153 2.00000 165 -6.2076 2.00000 166 -6.1735 2.00000 167 -6.0704 2.00000 168 -6.0594 2.00000 169 -5.8933 2.00000 170 -5.8796 2.00000 171 -5.7886 2.00000 172 -5.7820 2.00000 173 -5.7448 2.00000 174 -5.6960 2.00000 175 -5.6457 2.00000 176 -5.5964 2.00000 177 -5.5920 2.00000 178 -5.5670 2.00000 179 -5.5338 2.00000 180 -5.5160 2.00000 181 -5.4976 2.00000 182 -5.4967 2.00000 183 -5.4601 2.00000 184 -5.4577 2.00000 185 -5.4389 2.00000 186 -5.4370 2.00000 187 -5.4184 2.00000 188 -5.4000 2.00000 189 -5.3799 2.00000 190 -5.3759 2.00000 191 -5.3575 2.00000 192 -5.3549 2.00000 193 -5.3285 2.00000 194 -5.3076 2.00000 195 -5.3061 2.00000 196 -5.3029 2.00000 197 -5.2699 2.00000 198 -5.2638 2.00000 199 -5.2605 2.00000 200 -5.2535 2.00000 201 -5.2311 2.00000 202 -5.2087 2.00000 203 -5.2023 2.00000 204 -5.1815 2.00000 205 -5.1595 2.00000 206 -5.1476 2.00000 207 -5.1367 2.00000 208 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0.111E+02 -.688E+02 -.119E+03 -.120E+02 0.758E+02 0.122E+03 0.972E+00 -.702E+01 -.273E+01 0.267E-03 -.281E-03 0.133E-03 0.111E+02 0.688E+02 -.119E+03 -.120E+02 -.758E+02 0.122E+03 0.972E+00 0.702E+01 -.273E+01 0.267E-03 0.281E-03 0.133E-03 ----------------------------------------------------------------------------------------------- -.230E+02 -.618E-11 -.646E+02 -.526E-12 -.711E-13 0.158E-11 0.231E+02 0.000E+00 0.649E+02 0.229E-01 -.422E-11 -.145E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01887 2.28029 3.87070 0.015150 -0.000640 0.016616 12.07837 7.27071 3.87070 0.015150 0.000640 0.016616 1.22398 7.14611 6.52582 0.012078 0.001166 -0.018604 9.28348 2.40489 6.52582 0.012078 -0.001166 -0.018604 1.43479 7.20281 10.76011 -0.008473 0.007638 -0.015850 9.49429 2.34819 10.76011 -0.008473 -0.007638 -0.015850 4.08435 2.44019 8.59321 -0.000439 -0.011000 0.008274 12.14385 7.11081 8.59321 -0.000439 0.011000 0.008274 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-0.013556 -0.013251 8.28531 0.10564 8.53795 0.012703 0.013556 -0.013251 0.20165 4.97601 8.59838 -0.007859 0.025300 0.019679 8.26115 4.57499 8.59838 -0.007859 -0.025300 0.019679 2.04509 2.45136 8.37809 0.006117 0.093091 0.001253 10.10459 7.09964 8.37809 0.006117 -0.093091 0.001253 6.16024 2.31743 8.31038 0.010976 -0.018821 0.009457 14.21974 7.23357 8.31038 0.010976 0.018821 0.009457 4.09432 4.21632 7.52505 0.000781 -0.015759 -0.016902 12.15382 5.33468 7.52505 0.000781 0.015759 -0.016902 4.04545 0.61757 9.50910 -0.038626 -0.078332 -0.004421 12.10495 8.93343 9.50910 -0.038626 0.078332 -0.004421 4.21891 1.44481 6.63310 0.098786 0.039631 0.002458 12.27841 8.10619 6.63310 0.098786 -0.039631 0.002458 4.38612 3.40448 10.33605 -0.056388 0.026710 -0.030187 12.44562 6.14652 10.33605 -0.056388 -0.026710 -0.030187 7.43726 6.15513 3.36463 0.031872 -0.102459 0.040903 15.49676 3.39587 3.36463 0.031872 0.102459 0.040903 7.31631 8.21379 13.99100 0.101795 -0.005020 -0.058292 15.37581 1.33721 13.99100 0.101795 0.005020 -0.058292 4.77113 6.89931 4.49395 -0.027975 -0.038611 0.002135 12.83063 2.65169 4.49395 -0.027975 0.038611 0.002135 4.78659 7.37053 12.71260 0.020487 -0.031610 -0.046237 12.84609 2.18047 12.71260 0.020487 0.031610 -0.046237 6.78596 9.00551 3.94148 0.100593 -0.132143 -0.170667 14.84546 0.54549 3.94148 0.100593 0.132143 -0.170667 6.78905 5.35261 13.14437 -0.002710 -0.016328 0.003257 14.84855 4.19839 13.14437 -0.002710 0.016328 0.003257 6.13061 8.37083 6.72560 -0.006995 -0.017343 -0.044692 14.19011 1.18017 6.72560 -0.006995 0.017343 -0.044692 6.33069 6.34195 10.34528 0.041705 0.006777 0.020826 14.39019 3.20905 10.34528 0.041705 -0.006777 0.020826 8.72946 7.49950 5.50434 0.027421 0.151352 -0.033445 0.66996 2.05150 5.50434 0.027421 -0.151352 -0.033445 8.82007 6.97061 11.84016 -0.035464 -0.013567 -0.004278 0.76057 2.58039 11.84016 -0.035464 0.013567 -0.004278 6.80730 5.38063 6.01936 -0.042931 0.028979 -0.061109 14.86680 4.17037 6.01936 -0.042931 -0.028979 -0.061109 6.78656 9.02862 11.25138 -0.025629 0.033435 0.062725 14.84606 0.52238 11.25138 -0.025629 -0.033435 0.062725 9.53828 6.30698 8.53626 0.028333 0.024340 -0.002313 1.47878 3.24402 8.53626 0.028333 -0.024340 -0.002313 9.55029 7.89248 8.55818 -0.055048 0.073543 0.027618 1.49079 1.65852 8.55818 -0.055048 -0.073543 0.027618 6.71019 3.11941 8.48842 -0.011568 -0.001194 -0.003050 14.76969 6.43159 8.48842 -0.011568 0.001194 -0.003050 6.70117 1.55324 8.62486 -0.008280 0.022611 -0.011601 14.76067 7.99776 8.62486 -0.008280 -0.022611 -0.011601 11.61971 5.26773 6.70005 0.008932 -0.046118 0.029339 3.56021 4.28327 6.70005 0.008932 0.046118 0.029339 11.71662 9.01305 10.42751 0.001878 -0.014605 0.018099 3.65712 0.53795 10.42751 0.001878 0.014605 0.018099 4.06869 5.11287 7.93868 -0.017867 -0.014085 -0.036539 12.12819 4.43813 7.93868 -0.017867 0.014085 -0.036539 3.97304 9.26707 9.11876 0.015669 0.063054 0.016116 12.03254 0.28393 9.11876 0.015669 -0.063054 0.016116 11.84143 5.62909 10.94307 0.012322 0.013042 -0.013622 3.78193 3.92191 10.94307 0.012322 -0.013042 -0.013622 11.75923 8.86754 6.27920 -0.057350 0.038128 -0.013857 3.69973 0.68346 6.27920 -0.057350 -0.038128 -0.013857 5.12596 3.08046 10.91891 0.019841 -0.016784 0.001272 13.18546 6.47054 10.91891 0.019841 0.016784 0.001272 5.16130 1.19155 6.56541 -0.043789 -0.015383 0.009274 13.22080 8.35945 6.56541 -0.043789 0.015383 0.009274 0.18114 1.03331 13.88011 -0.056735 0.007186 -0.004041 8.24064 8.51769 13.88011 -0.056735 -0.007186 -0.004041 0.15811 3.91481 3.66733 -0.018697 -0.060472 -0.027024 8.21761 5.63619 3.66733 -0.018697 0.060472 -0.027024 6.80972 5.48551 3.03411 0.056086 0.019640 0.027692 14.86922 4.06549 3.03411 0.056086 -0.019640 0.027692 6.79141 9.01558 14.16115 -0.003285 0.033896 -0.000002 14.85091 0.53542 14.16115 -0.003285 -0.033896 -0.000002 12.24321 3.41661 4.70503 0.030164 -0.029414 -0.014091 4.18371 6.13439 4.70503 0.030164 0.029414 -0.014091 12.25880 1.39535 12.57175 -0.010961 -0.015657 0.011109 4.19930 8.15565 12.57175 -0.010961 0.015657 0.011109 4.19094 6.57564 12.67055 -0.003081 0.002031 0.002835 12.25044 2.97536 12.67055 -0.003081 -0.002031 0.002835 4.16061 7.67436 4.42657 -0.021608 0.038584 -0.006446 12.22011 1.87664 4.42657 -0.021608 -0.038584 -0.006446 6.31753 5.28555 13.98941 -0.015655 -0.015214 -0.003048 14.37703 4.26545 13.98941 -0.015655 0.015214 -0.003048 7.34988 8.90514 3.15133 -0.095710 0.042075 0.157644 15.40938 0.64586 3.15133 -0.095710 -0.042075 0.157644 6.78843 4.43318 12.75653 -0.012107 0.029256 0.011447 14.84793 5.11782 12.75653 -0.012107 -0.029256 0.011447 6.88917 0.40087 4.22275 0.007020 0.064834 -0.005311 14.94867 9.15013 4.22275 0.007020 -0.064834 -0.005311 5.48976 6.47876 9.86156 -0.014090 0.010800 -0.023033 13.54926 3.07224 9.86156 -0.014090 -0.010800 -0.023033 5.39404 8.00843 7.29262 -0.003452 -0.026082 0.010354 13.45354 1.54257 7.29262 -0.003452 0.026082 0.010354 6.89476 5.72743 9.82176 -0.010789 0.019804 0.014846 14.95426 3.82357 9.82176 -0.010789 -0.019804 0.014846 6.82895 8.72120 7.34404 0.033665 -0.008984 0.016520 14.88845 0.82980 7.34404 0.033665 0.008984 0.016520 9.37416 6.18287 12.08109 -0.020738 0.013325 0.001030 1.31466 3.36813 12.08109 -0.020738 -0.013325 0.001030 9.29098 8.29297 5.31422 -0.055591 -0.054402 0.022878 1.23148 1.25803 5.31422 -0.055591 0.054402 0.022878 9.32991 6.74140 5.66790 0.022064 -0.058518 0.032224 1.27041 2.80960 5.66790 0.022064 0.058518 0.032224 9.43243 7.75016 11.85682 0.038331 0.011159 -0.002811 1.37293 1.80084 11.85682 0.038331 -0.011159 -0.002811 7.20590 5.18283 6.90716 0.027507 0.001311 0.061340 15.26540 4.36817 6.90716 0.027507 -0.001311 0.061340 7.21016 9.12743 10.36990 0.019288 -0.023276 -0.015252 15.26966 0.42357 10.36990 0.019288 0.023276 -0.015252 6.75250 4.51350 5.54826 0.001909 0.019816 0.012398 14.81200 5.03750 5.54826 0.001909 -0.019816 0.012398 6.67215 0.40254 11.59750 0.008935 -0.024324 -0.006096 14.73165 9.14846 11.59750 0.008935 0.024324 -0.006096 ----------------------------------------------------------------------------------- total drift: 0.070995 -0.000000 0.130654 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6880048757 eV energy without entropy= -647.6880048757 energy(sigma->0) = -647.68800488 d Force = 0.3869833E-02[ 0.294E-02, 0.480E-02] d Energy = 0.3887798E-02-0.180E-04 d Force =-0.3718420E+02[-0.372E+02,-0.372E+02] d Ewald =-0.3718421E+02 0.272E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3097610E-01 (-0.1462422E+01) number of electron 479.9999989 magnetization augmentation part 17.5197568 magnetization free energy = -0.640175608161E+03 energy without entropy= -0.640175608161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2885697E-01 (-0.3103032E-01) number of electron 479.9999989 magnetization augmentation part 17.5214596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9043 0.9043 free energy = -0.640204465127E+03 energy without entropy= -0.640204465127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1308071E-02 (-0.3289658E-03) number of electron 479.9999989 magnetization augmentation part 17.5207072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6256 1.0136 2.2375 free energy = -0.640203157056E+03 energy without entropy= -0.640203157056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1653247E-03 (-0.4986875E-03) number of electron 479.9999989 magnetization augmentation part 17.5206494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 2.2748 0.9597 0.7807 free energy = -0.640202991732E+03 energy without entropy= -0.640202991732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3606221E-04 (-0.9498564E-04) number of electron 479.9999989 magnetization augmentation part 17.5206494 magnetization free energy = -0.640203027794E+03 energy without entropy= -0.640203027794E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1748 2 -40.1748 3 -39.4745 4 -39.4745 5 -38.7019 6 -38.7019 7 -42.4998 8 -42.4998 9 -43.4740 10 -43.4740 11 -42.3681 12 -42.3681 13 -97.4402 14 -97.4402 15 -97.6732 16 -97.6732 17 -96.1797 18 -96.1797 19 -97.6944 20 -97.6944 21 -96.3664 22 -96.3664 23 -97.4437 24 -97.4437 25 -96.4281 26 -96.4281 27 -97.4514 28 -97.4514 29 -97.5356 30 -97.5356 31 -78.7668 32 -78.7668 33 -78.9192 34 -78.9192 35 -78.8627 36 -78.8627 37 -78.4402 38 -78.4402 39 -79.4646 40 -79.4646 41 -78.0007 42 -78.0007 43 -80.1307 44 -80.1307 45 -79.2421 46 -79.2421 47 -79.5854 48 -79.5854 49 -78.3190 50 -78.3190 51 -79.9466 52 -79.9466 53 -78.6027 54 -78.6027 55 -79.2656 56 -79.2656 57 -78.6259 58 -78.6259 59 -79.5147 60 -79.5147 61 -78.1756 62 -78.1756 63 -79.2314 64 -79.2314 65 -78.3716 66 -78.3716 67 -42.2414 68 -42.2414 69 -42.2465 70 -42.2465 71 -42.3966 72 -42.3966 73 -42.4295 74 -42.4295 75 -42.4565 76 -42.4565 77 -41.5158 78 -41.5158 79 -42.3171 80 -42.3171 81 -42.0904 82 -42.0904 83 -41.1245 84 -41.1245 85 -42.8746 86 -42.8746 87 -41.2616 88 -41.2616 89 -43.1793 90 -43.1793 91 -42.8720 92 -42.8720 93 -43.5879 94 -43.5879 95 -43.9847 96 -43.9847 97 -43.0740 98 -43.0740 99 -43.0408 100 -43.0408 101 -41.6798 102 -41.6798 103 -41.5739 104 -41.5739 105 -42.9311 106 -42.9311 107 -42.6699 108 -42.6699 109 -43.8717 110 -43.8717 111 -41.6600 112 -41.6600 113 -43.1227 114 -43.1227 115 -42.2669 116 -42.2669 117 -42.4438 118 -42.4438 119 -42.1319 120 -42.1319 121 -42.4920 122 -42.4920 123 -41.4472 124 -41.4472 125 -42.8991 126 -42.8991 127 -43.1114 128 -43.1114 129 -41.5317 130 -41.5317 131 -42.5162 132 -42.5162 133 -42.0067 134 -42.0067 135 -42.7410 136 -42.7410 137 -41.6734 138 -41.6734 E-fermi : -3.5382 XC(G=0): -3.6666 alpha+bet : -2.6498 Fermi energy: -3.5381997934 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8959 2.00000 2 -32.8959 2.00000 3 -32.1883 2.00000 4 -32.1883 2.00000 5 -31.4199 2.00000 6 -31.4199 2.00000 7 -24.8148 2.00000 8 -24.8147 2.00000 9 -24.5425 2.00000 10 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0.111E+02 -.690E+02 -.119E+03 -.120E+02 0.761E+02 0.122E+03 0.969E+00 -.705E+01 -.274E+01 0.541E-03 -.659E-03 0.221E-03 0.111E+02 0.690E+02 -.119E+03 -.120E+02 -.761E+02 0.122E+03 0.969E+00 0.705E+01 -.274E+01 0.541E-03 0.659E-03 0.221E-03 ----------------------------------------------------------------------------------------------- -.235E+02 0.106E-10 -.629E+02 -.378E-12 -.185E-12 0.453E-11 0.236E+02 0.000E+00 0.633E+02 0.423E-01 -.387E-11 -.289E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01952 2.27613 3.86825 0.018126 0.009804 0.021793 12.07902 7.27487 3.86825 0.018126 -0.009804 0.021793 1.22363 7.14317 6.52637 0.008670 0.002043 -0.013884 9.28313 2.40783 6.52637 0.008670 -0.002043 -0.013884 1.43364 7.20647 10.76031 -0.006947 0.006241 -0.021591 9.49314 2.34453 10.76031 -0.006947 -0.006241 -0.021591 4.08428 2.44156 8.58850 0.000051 -0.035094 0.050007 12.14378 7.10944 8.58850 0.000051 0.035094 0.050007 6.72128 7.23374 5.12649 0.007657 -0.015225 0.022394 14.78078 2.31726 5.12649 0.007657 0.015225 0.022394 6.77811 7.18955 12.17130 0.048754 -0.077928 -0.075552 14.83761 2.36145 12.17130 0.048754 0.077928 -0.075552 11.89139 2.34319 8.41256 -0.012555 0.008143 0.004345 3.83189 7.20781 8.41256 -0.012555 -0.008143 0.004345 2.60956 9.25479 4.61681 -0.048010 -0.057978 0.036614 10.66906 0.29621 4.61681 -0.048010 0.057978 0.036614 2.75427 4.97667 12.35566 0.026409 0.020949 -0.012438 10.81377 4.57433 12.35566 0.026409 -0.020949 -0.012438 2.42821 4.66009 4.81893 -0.000970 0.020775 0.028566 10.48771 4.89091 4.81893 -0.000970 -0.020775 0.028566 2.64623 0.11712 12.20607 0.005253 -0.006607 -0.005456 10.70573 9.43388 12.20607 0.005253 0.006607 -0.005456 6.94026 2.61886 4.37241 -0.013452 0.001504 0.011905 14.99976 6.93214 4.37241 -0.013452 -0.001504 0.011905 6.70705 2.44648 12.09875 0.010114 -0.027571 0.011670 14.76655 7.10452 12.09875 0.010114 0.027571 0.011670 0.22460 9.44665 8.53562 0.011771 -0.017356 -0.016831 8.28410 0.10435 8.53562 0.011771 0.017356 -0.016831 0.19967 4.97546 8.60225 -0.001399 0.031730 0.021763 8.25917 4.57554 8.60225 -0.001399 -0.031730 0.021763 2.04500 2.45196 8.37497 0.003074 0.134326 0.002943 10.10450 7.09904 8.37497 0.003074 -0.134326 0.002943 6.15832 2.31717 8.31064 0.011809 -0.003700 -0.000668 14.21782 7.23383 8.31064 0.011809 0.003700 -0.000668 4.09308 4.21669 7.52295 -0.007854 -0.065051 -0.058988 12.15258 5.33431 7.52295 -0.007854 0.065051 -0.058988 4.04148 0.61812 9.51009 -0.038854 -0.097296 -0.010217 12.10098 8.93288 9.51009 -0.038854 0.097296 -0.010217 4.21609 1.43770 6.63937 0.105101 -0.022570 -0.062017 12.27559 8.11330 6.63937 0.105101 0.022570 -0.062017 4.38591 3.40305 10.33447 -0.076758 0.053759 -0.013242 12.44541 6.14795 10.33447 -0.076758 -0.053759 -0.013242 7.44442 6.14698 3.37902 0.015902 -0.018396 0.001590 15.50392 3.40402 3.37902 0.015902 0.018396 0.001590 7.32224 8.21944 13.98259 0.045235 0.089179 -0.035639 15.38174 1.33156 13.98259 0.045235 -0.089179 -0.035639 4.77439 6.89715 4.49161 -0.050954 -0.016547 -0.009027 12.83389 2.65385 4.49161 -0.050954 0.016547 -0.009027 4.78661 7.37168 12.71286 0.014475 -0.036091 -0.043278 12.84611 2.17932 12.71286 0.014475 0.036091 -0.043278 6.79123 9.00665 3.93550 0.048226 -0.140640 -0.091559 14.85073 0.54435 3.93550 0.048226 0.140640 -0.091559 6.78848 5.35530 13.14546 -0.001609 -0.030215 -0.025295 14.84798 4.19570 13.14546 -0.001609 0.030215 -0.025295 6.12558 8.37735 6.72124 -0.049996 -0.028883 -0.031252 14.18508 1.17365 6.72124 -0.049996 0.028883 -0.031252 6.33066 6.34267 10.34610 0.009621 0.013404 0.012620 14.39016 3.20833 10.34610 0.009621 -0.013404 0.012620 8.72640 7.50379 5.51740 0.053724 0.228838 -0.048221 0.66690 2.04721 5.51740 0.053724 -0.228838 -0.048221 8.81992 6.96883 11.83714 -0.028783 -0.014543 0.005493 0.76042 2.58217 11.83714 -0.028783 0.014543 0.005493 6.80526 5.38250 6.02803 -0.067898 -0.000009 -0.148663 14.86476 4.16850 6.02803 -0.067898 0.000009 -0.148663 6.78789 9.02877 11.24722 -0.032439 0.003154 0.080015 14.84739 0.52223 11.24722 -0.032439 -0.003154 0.080015 9.53831 6.30712 8.53705 0.034547 0.012484 -0.004320 1.47881 3.24388 8.53705 0.034547 -0.012484 -0.004320 9.54868 7.88979 8.55473 -0.063989 0.116484 0.034401 1.48918 1.66121 8.55473 -0.063989 -0.116484 0.034401 6.70825 3.11905 8.48892 -0.010374 -0.000133 -0.000485 14.76775 6.43195 8.48892 -0.010374 0.000133 -0.000485 6.70015 1.55306 8.62215 0.000775 0.005476 -0.001800 14.75965 7.99794 8.62215 0.000775 -0.005476 -0.001800 11.61729 5.27156 6.69676 0.038716 -0.083030 0.091803 3.55779 4.27944 6.69676 0.038716 0.083030 0.091803 11.71425 9.01762 10.42827 -0.002295 -0.048452 0.033024 3.65475 0.53338 10.42827 -0.002295 0.048452 0.033024 4.07137 5.11136 7.93986 -0.040674 0.004307 -0.065575 12.13087 4.43964 7.93986 -0.040674 -0.004307 -0.065575 3.96990 9.26761 9.12042 0.022938 0.057792 -0.007471 12.02940 0.28339 9.12042 0.022938 -0.057792 -0.007471 11.83994 5.62812 10.93987 0.046421 0.039229 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8.72353 7.33980 0.043850 -0.001453 0.031880 14.88486 0.82747 7.33980 0.043850 0.001453 0.031880 9.37341 6.18047 12.07811 -0.029446 0.023892 0.000180 1.31391 3.37053 12.07811 -0.029446 -0.023892 0.000180 9.29027 8.29643 5.32490 -0.090617 -0.084120 0.029353 1.23077 1.25457 5.32490 -0.090617 0.084120 0.029353 9.32753 6.74633 5.67772 0.029091 -0.083891 0.041941 1.26803 2.80467 5.67772 0.029091 0.083891 0.041941 9.43311 7.74800 11.85496 0.033324 0.000916 -0.003187 1.37361 1.80300 11.85496 0.033324 -0.000916 -0.003187 7.20266 5.18653 6.91567 0.042981 -0.024093 0.085988 15.26216 4.36447 6.91567 0.042981 0.024093 0.085988 7.21004 9.12432 10.36519 0.027470 -0.013310 -0.031811 15.26954 0.42668 10.36519 0.027470 0.013310 -0.031811 6.74929 4.51580 5.55451 0.012961 0.053578 0.051734 14.80879 5.03520 5.55451 0.012961 -0.053578 0.051734 6.67443 0.40191 11.59293 0.006623 0.011622 -0.004399 14.73393 9.14909 11.59293 0.006623 -0.011622 -0.004399 ----------------------------------------------------------------------------------- total drift: 0.075610 0.000000 0.026594 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6898555934 eV energy without entropy= -647.6898555934 energy(sigma->0) = -647.68985559 d Force = 0.1471024E-02[-0.294E-02, 0.588E-02] d Energy = 0.1850718E-02-0.380E-03 d Force =-0.7417330E+02[-0.740E+02,-0.743E+02] d Ewald =-0.7417329E+02-0.270E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.3449543E-03 (-0.1230839E+00) number of electron 479.9999984 magnetization augmentation part 17.5227148 magnetization free energy = -0.640203336686E+03 energy without entropy= -0.640203336686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2593191E-02 (-0.2905680E-02) number of electron 479.9999984 magnetization augmentation part 17.5224688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9100 0.9100 free energy = -0.640205929877E+03 energy without entropy= -0.640205929877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1214996E-03 (-0.3478557E-04) number of electron 479.9999984 magnetization augmentation part 17.5224297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5774 1.0399 2.1149 free energy = -0.640205808377E+03 energy without entropy= -0.640205808377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.4055659E-05 (-0.4539821E-04) number of electron 479.9999984 magnetization augmentation part 17.5224297 magnetization free energy = -0.640205812433E+03 energy without entropy= -0.640205812433E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1777 2 -40.1777 3 -39.4746 4 -39.4746 5 -38.7009 6 -38.7009 7 -42.4984 8 -42.4984 9 -43.4746 10 -43.4746 11 -42.3661 12 -42.3661 13 -97.4380 14 -97.4380 15 -97.6722 16 -97.6722 17 -96.1761 18 -96.1761 19 -97.6963 20 -97.6963 21 -96.3681 22 -96.3681 23 -97.4426 24 -97.4426 25 -96.4265 26 -96.4265 27 -97.4555 28 -97.4555 29 -97.5367 30 -97.5367 31 -78.7673 32 -78.7673 33 -78.9192 34 -78.9192 35 -78.8612 36 -78.8612 37 -78.4393 38 -78.4393 39 -79.4643 40 -79.4643 41 -77.9992 42 -77.9992 43 -80.1297 44 -80.1297 45 -79.2441 46 -79.2441 47 -79.5886 48 -79.5886 49 -78.3194 50 -78.3194 51 -79.9435 52 -79.9435 53 -78.6026 54 -78.6026 55 -79.2675 56 -79.2675 57 -78.6242 58 -78.6242 59 -79.5197 60 -79.5197 61 -78.1732 62 -78.1732 63 -79.2289 64 -79.2289 65 -78.3719 66 -78.3719 67 -42.2535 68 -42.2535 69 -42.2245 70 -42.2245 71 -42.3966 72 -42.3966 73 -42.4325 74 -42.4325 75 -42.4666 76 -42.4666 77 -41.5142 78 -41.5142 79 -42.3127 80 -42.3127 81 -42.1037 82 -42.1037 83 -41.1313 84 -41.1313 85 -42.8684 86 -42.8684 87 -41.2511 88 -41.2511 89 -43.1943 90 -43.1943 91 -42.8868 92 -42.8868 93 -43.5952 94 -43.5952 95 -43.9875 96 -43.9875 97 -43.0797 98 -43.0797 99 -43.0524 100 -43.0524 101 -41.6774 102 -41.6774 103 -41.5756 104 -41.5756 105 -42.9320 106 -42.9320 107 -42.6656 108 -42.6656 109 -43.9006 110 -43.9006 111 -41.6665 112 -41.6665 113 -43.1025 114 -43.1025 115 -42.2610 116 -42.2610 117 -42.4447 118 -42.4447 119 -42.1303 120 -42.1303 121 -42.4837 122 -42.4837 123 -41.4476 124 -41.4476 125 -42.9311 126 -42.9311 127 -43.0929 128 -43.0929 129 -41.5240 130 -41.5240 131 -42.4938 132 -42.4938 133 -41.9974 134 -41.9974 135 -42.7490 136 -42.7490 137 -41.6780 138 -41.6780 E-fermi : -3.5387 XC(G=0): -3.6703 alpha+bet : -2.6498 Fermi energy: -3.5386923109 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8988 2.00000 2 -32.8988 2.00000 3 -32.1885 2.00000 4 -32.1885 2.00000 5 -31.4189 2.00000 6 -31.4189 2.00000 7 -24.8179 2.00000 8 -24.8178 2.00000 9 -24.5451 2.00000 10 -24.5450 2.00000 11 -24.1779 2.00000 12 -24.1748 2.00000 13 -24.1521 2.00000 14 -24.1491 2.00000 15 -24.1203 2.00000 16 -24.1127 2.00000 17 -23.9268 2.00000 18 -23.9267 2.00000 19 -23.8085 2.00000 20 -23.8072 2.00000 21 -23.7690 2.00000 22 -23.7689 2.00000 23 -23.5782 2.00000 24 -23.5767 2.00000 25 -23.5006 2.00000 26 -23.4983 2.00000 27 -23.3559 2.00000 28 -23.3557 2.00000 29 -23.2962 2.00000 30 -23.2959 2.00000 31 -23.1953 2.00000 32 -23.1953 2.00000 33 -23.0299 2.00000 34 -23.0293 2.00000 35 -22.9796 2.00000 36 -22.9792 2.00000 37 -22.8431 2.00000 38 -22.8422 2.00000 39 -22.7076 2.00000 40 -22.7073 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-.341E+01 -.614E+00 0.717E+01 0.100E-03 0.200E-03 0.889E-04 -.310E+02 0.831E+01 0.762E+01 0.344E+02 -.893E+01 -.148E+02 -.341E+01 0.614E+00 0.717E+01 0.100E-03 -.200E-03 0.889E-04 0.653E+01 0.673E+02 0.113E+03 -.704E+01 -.742E+02 -.117E+03 0.522E+00 0.683E+01 0.382E+01 0.612E-04 -.116E-03 -.746E-03 0.653E+01 -.673E+02 0.113E+03 -.704E+01 0.742E+02 -.117E+03 0.522E+00 -.683E+01 0.382E+01 0.612E-04 0.116E-03 -.746E-03 0.110E+02 -.691E+02 -.119E+03 -.120E+02 0.762E+02 0.122E+03 0.967E+00 -.707E+01 -.274E+01 0.170E-03 -.249E-04 0.382E-03 0.110E+02 0.691E+02 -.119E+03 -.120E+02 -.762E+02 0.122E+03 0.967E+00 0.707E+01 -.274E+01 0.170E-03 0.249E-04 0.382E-03 ----------------------------------------------------------------------------------------------- -.238E+02 -.158E-10 -.630E+02 -.249E-12 0.711E-13 -.270E-12 0.239E+02 0.000E+00 0.631E+02 0.126E-01 0.228E-11 -.126E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01985 2.27512 3.86779 0.019553 0.008651 0.024173 12.07935 7.27588 3.86779 0.019553 -0.008651 0.024173 1.22361 7.14242 6.52640 0.006568 0.001976 -0.013522 9.28311 2.40858 6.52640 0.006568 -0.001976 -0.013522 1.43328 7.20748 10.76018 -0.005951 0.004547 -0.023641 9.49278 2.34352 10.76018 -0.005951 -0.004547 -0.023641 4.08426 2.44162 8.58769 -0.003261 -0.042362 0.057705 12.14376 7.10938 8.58769 -0.003261 0.042362 0.057705 6.72119 7.23409 5.12673 0.010412 -0.019309 0.021817 14.78069 2.31691 5.12673 0.010412 0.019309 0.021817 6.77789 7.19060 12.17147 0.052259 -0.085801 -0.078506 14.83739 2.36040 12.17147 0.052259 0.085801 -0.078506 11.89141 2.34308 8.41202 -0.012962 0.011002 0.002323 3.83191 7.20792 8.41202 -0.012962 -0.011002 0.002323 2.60869 9.25415 4.61732 -0.043257 -0.059454 0.035346 10.66819 0.29685 4.61732 -0.043257 0.059454 0.035346 2.75464 4.97757 12.35495 0.024155 0.021562 -0.010761 10.81414 4.57343 12.35495 0.024155 -0.021562 -0.010761 2.42796 4.65914 4.81906 -0.005424 0.017325 0.027270 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0.003624 4.21624 1.43564 6.64049 0.036852 -0.013962 -0.078808 12.27574 8.11536 6.64049 0.036852 0.013962 -0.078808 4.38521 3.40313 10.33395 -0.031040 0.023894 -0.012211 12.44471 6.14787 10.33395 -0.031040 -0.023894 -0.012211 7.44644 6.14468 3.38282 0.021885 0.019125 -0.002660 15.50594 3.40632 3.38282 0.021885 -0.019125 -0.002660 7.32418 8.22168 13.98008 0.002602 0.048449 -0.035878 15.38368 1.32932 13.98008 0.002602 -0.048449 -0.035878 4.77481 6.89644 4.49091 -0.042893 0.019058 -0.010938 12.83431 2.65456 4.49091 -0.042893 -0.019058 -0.010938 4.78673 7.37168 12.71257 0.011637 -0.014267 -0.040420 12.84623 2.17932 12.71257 0.011637 0.014267 -0.040420 6.79302 9.00576 3.93315 -0.018658 -0.065935 0.026583 14.85252 0.54524 3.93315 -0.018658 0.065935 0.026583 6.78832 5.35575 13.14553 -0.012447 -0.007805 0.000879 14.84782 4.19525 13.14553 -0.012447 0.007805 0.000879 6.12383 8.37882 6.71984 -0.008657 -0.021378 -0.010979 14.18333 1.17218 6.71984 -0.008657 0.021378 -0.010979 6.33074 6.34297 10.34642 -0.008734 0.011795 0.001090 14.39024 3.20803 10.34642 -0.008734 -0.011795 0.001090 8.72606 7.50686 5.52042 0.041765 0.055739 -0.017394 0.66656 2.04414 5.52042 0.041765 -0.055739 -0.017394 8.81964 6.96823 11.83639 -0.019037 0.005653 0.003575 0.76014 2.58277 11.83639 -0.019037 -0.005653 0.003575 6.80414 5.38299 6.02905 -0.034634 0.027235 -0.053265 14.86364 4.16801 6.02905 -0.034634 -0.027235 -0.053265 6.78796 9.02883 11.24680 -0.010883 -0.014740 0.034853 14.84746 0.52217 11.24680 -0.010883 0.014740 0.034853 9.53861 6.30726 8.53722 0.008884 -0.026836 0.004168 1.47911 3.24374 8.53722 0.008884 0.026836 0.004168 9.54772 7.89006 8.55411 -0.019014 0.054507 0.019627 1.48822 1.66094 8.55411 -0.019014 -0.054507 0.019627 6.70765 3.11895 8.48905 -0.008720 0.001928 0.000884 14.76715 6.43205 8.48905 -0.008720 -0.001928 0.000884 6.69989 1.55306 8.62142 0.003903 -0.000520 0.001973 14.75939 7.99794 8.62142 0.003903 0.000520 0.001973 11.61698 5.27186 6.69667 0.018656 -0.086949 0.063056 3.55748 4.27914 6.69667 0.018656 0.086949 0.063056 11.71361 9.01841 10.42875 -0.002991 -0.049752 0.030963 3.65411 0.53259 10.42875 -0.002991 0.049752 0.030963 4.07173 5.11100 7.93961 -0.042779 -0.009452 -0.074779 12.13123 4.44000 7.93961 -0.042779 0.009452 -0.074779 3.96927 9.26824 9.12079 0.018144 0.006686 -0.028701 12.02877 0.28276 9.12079 0.018144 -0.006686 -0.028701 11.83994 5.62820 10.93877 0.028562 0.024656 -0.012515 3.78044 3.92280 10.93877 0.028562 -0.024656 -0.012515 11.75018 8.87147 6.27799 -0.015225 -0.035879 0.028382 3.69068 0.67953 6.27799 -0.015225 0.035879 0.028382 5.12688 3.08074 10.91740 -0.019657 -0.002490 -0.021022 13.18638 6.47026 10.91740 -0.019657 0.002490 -0.021022 5.15572 1.17464 6.56818 -0.023942 -0.019572 0.013015 13.21522 8.37636 6.56818 -0.023942 0.019572 0.013015 0.18719 1.02376 13.86727 -0.004766 -0.003371 -0.013007 8.24669 8.52724 13.86727 -0.004766 0.003371 -0.013007 0.17099 3.91820 3.68243 0.031235 -0.008109 0.001878 8.23049 5.63280 3.68243 0.031235 0.008109 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0.020175 -0.024884 -0.066460 14.95000 9.14890 4.22168 0.020175 0.024884 -0.066460 5.48988 6.47611 9.86054 -0.005544 0.025723 0.008266 13.54938 3.07489 9.86054 -0.005544 -0.025723 0.008266 5.38702 8.01444 7.28772 0.028015 -0.012573 -0.009027 13.44652 1.53656 7.28772 0.028015 0.012573 -0.009027 6.89132 5.72679 9.82195 0.026778 0.006577 0.026988 14.95082 3.82421 9.82195 0.026778 -0.006577 0.026988 6.82479 8.72413 7.33895 0.019046 -0.011820 0.010814 14.88429 0.82687 7.33895 0.019046 0.011820 0.010814 9.37297 6.18005 12.07733 -0.027500 0.016721 0.002458 1.31347 3.37095 12.07733 -0.027500 -0.016721 0.002458 9.28931 8.29663 5.32795 -0.033884 -0.001541 0.009798 1.22981 1.25437 5.32795 -0.033884 0.001541 0.009798 9.32715 6.74691 5.68065 -0.022198 -0.015357 0.027389 1.26765 2.80409 5.68065 -0.022198 0.015357 0.027389 9.43357 7.74745 11.85444 0.019237 -0.013417 -0.003319 1.37407 1.80355 11.85444 0.019237 0.013417 -0.003319 7.20217 5.18730 6.91864 0.013050 -0.012530 0.018913 15.26167 4.36370 6.91864 0.013050 0.012530 0.018913 7.21024 9.12340 10.36369 0.008699 -0.015245 0.005631 15.26974 0.42760 10.36369 0.008699 0.015245 0.005631 6.74856 4.51686 5.55659 0.009974 0.018884 0.032953 14.80806 5.03414 5.55659 0.009974 -0.018884 0.032953 6.67509 0.40184 11.59170 0.003590 0.029182 0.001707 14.73459 9.14916 11.59170 0.003590 -0.029182 0.001707 ----------------------------------------------------------------------------------- total drift: 0.188845 -0.000000 -0.017651 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6942846972 eV energy without entropy= -647.6942846972 energy(sigma->0) = -647.69428470 d Force = 0.4110212E-02[ 0.214E-02, 0.608E-02] d Energy = 0.4429104E-02-0.319E-03 d Force =-0.1987509E+02[-0.199E+02,-0.199E+02] d Ewald =-0.1987509E+02 0.271E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004429 1 .order -0.004110 -0.006083 -0.002138 (g-gl).g = 0.202E-01 g.g = 0.390E-01 gl.gl = 0.358E-01 g(Force) = 0.390E-01 g(Stress)= 0.000E+00 ortho =-0.780E-02 gamma = 0.56319 trial = 0.17557 opt step = 0.27070 (harmonic = 0.27070) maximal distance =0.00585060 next E = -647.694545 (d E = -0.00469) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.6496796E-03 (-0.3634549E-01) number of electron 479.9999982 magnetization augmentation part 17.5237415 magnetization free energy = -0.640205158698E+03 energy without entropy= -0.640205158698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.7425003E-03 (-0.8468209E-03) number of electron 479.9999982 magnetization augmentation part 17.5234760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9264 0.9264 free energy = -0.640205901198E+03 energy without entropy= -0.640205901198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 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0.00000 0.00000 0.00000 0.00000 vdW -9.39911 -8.67915 -8.26029 0.00000 0.00000 0.22195 ------------------------------------------------------------------------------------- Total -7.49005 -11.51062 -4.08827 0.00000 0.00000 -0.35740 in kB -2.99802 -4.60733 -1.63640 0.00000 0.00000 -0.14306 external pressure = -3.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.017667 -0.056548 -0.078254 14.95024 9.14863 4.22139 0.017667 0.056548 -0.078254 5.48984 6.47590 9.86042 -0.000999 0.026660 0.013699 13.54934 3.07510 9.86042 -0.000999 -0.026660 0.013699 5.38634 8.01508 7.28713 0.026533 -0.013614 -0.008798 13.44584 1.53592 7.28713 0.026533 0.013614 -0.008798 6.89101 5.72674 9.82206 0.030056 0.005485 0.028253 14.95051 3.82426 9.82206 0.030056 -0.005485 0.028253 6.82448 8.72445 7.33849 0.006351 -0.016923 -0.000304 14.88398 0.82655 7.33849 0.006351 0.016923 -0.000304 9.37272 6.17981 12.07691 -0.026256 0.012666 0.003629 1.31322 3.37119 12.07691 -0.026256 -0.012666 0.003629 9.28879 8.29674 5.32961 -0.003357 0.042164 -0.001169 1.22929 1.25426 5.32961 -0.003357 -0.042164 -0.001169 9.32694 6.74723 5.68224 -0.048194 0.019893 0.019453 1.26744 2.80377 5.68224 -0.048194 -0.019893 0.019453 9.43382 7.74714 11.85416 0.011992 -0.020731 -0.003548 1.37432 1.80386 11.85416 0.011992 0.020731 -0.003548 7.20191 5.18772 6.92025 -0.002116 -0.006674 -0.016001 15.26141 4.36328 6.92025 -0.002116 0.006674 -0.016001 7.21035 9.12289 10.36287 -0.000932 -0.015883 0.025238 15.26985 0.42811 10.36287 -0.000932 0.015883 0.025238 6.74816 4.51744 5.55771 0.008516 0.000443 0.022575 14.80766 5.03356 5.55771 0.008516 -0.000443 0.022575 6.67544 0.40181 11.59103 0.002083 0.038787 0.005012 14.73494 9.14919 11.59103 0.002083 -0.038787 0.005012 ----------------------------------------------------------------------------------- total drift: 0.223580 -0.000000 -0.026667 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6952304845 eV energy without entropy= -647.6952304845 energy(sigma->0) = -647.69523048 d Force = 0.7964210E-03[ 0.435E-03, 0.116E-02] d Energy = 0.9457873E-03-0.149E-03 d Force =-0.1076748E+02[-0.108E+02,-0.108E+02] d Ewald =-0.1076749E+02 0.164E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5872844E-02 (-0.1427120E+00) number of electron 479.9999978 magnetization augmentation part 17.5262981 magnetization free energy = -0.640200028354E+03 energy without entropy= -0.640200028354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2775401E-02 (-0.3159238E-02) number of electron 479.9999978 magnetization augmentation part 17.5258686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9179 0.9179 free energy = -0.640202803755E+03 energy without entropy= -0.640202803755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1563137E-03 (-0.4315549E-04) number of electron 479.9999978 magnetization augmentation part 17.5257985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5510 1.0536 2.0484 free energy = -0.640202647442E+03 energy without entropy= -0.640202647442E+03 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----------------------------------------------------------------------------------------------- -.240E+02 0.115E-09 -.629E+02 -.666E-12 0.142E-13 -.838E-12 0.242E+02 0.000E+00 0.629E+02 0.210E-01 -.823E-11 0.803E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02037 2.27348 3.86705 0.021509 0.008577 0.026181 12.07987 7.27752 3.86705 0.021509 -0.008577 0.026181 1.22358 7.14119 6.52644 0.006341 -0.000489 -0.014052 9.28308 2.40981 6.52644 0.006341 0.000489 -0.014052 1.43269 7.20913 10.75997 0.000423 -0.001820 -0.024785 9.49219 2.34187 10.75997 0.000423 0.001820 -0.024785 4.08423 2.44172 8.58636 -0.010029 -0.050714 0.066484 12.14373 7.10928 8.58636 -0.010029 0.050714 0.066484 6.72106 7.23466 5.12712 0.015758 -0.022972 0.014815 14.78056 2.31634 5.12712 0.015758 0.022972 0.014815 6.77754 7.19231 12.17175 0.056895 -0.095021 -0.082221 14.83704 2.35869 12.17175 0.056895 0.095021 -0.082221 11.89145 2.34291 8.41115 -0.012948 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5.33291 0.064349 -0.137597 -0.024632 9.32653 6.74786 5.68542 -0.100333 0.092278 0.003903 1.26703 2.80314 5.68542 -0.100333 -0.092278 0.003903 9.43432 7.74654 11.85360 -0.002031 -0.035927 -0.004029 1.37482 1.80446 11.85360 -0.002031 0.035927 -0.004029 7.20138 5.18856 6.92346 -0.032460 0.005156 -0.086182 15.26088 4.36244 6.92346 -0.032460 -0.005156 -0.086182 7.21057 9.12189 10.36124 -0.019846 -0.017785 0.064498 15.27007 0.42911 10.36124 -0.019846 0.017785 0.064498 6.74736 4.51859 5.55997 0.006313 -0.036420 0.001908 14.80686 5.03241 5.55997 0.006313 0.036420 0.001908 6.67616 0.40174 11.58969 0.000019 0.057581 0.011183 14.73566 9.14926 11.58969 0.000019 -0.057581 0.011183 ----------------------------------------------------------------------------------- total drift: 0.203434 0.000000 -0.009328 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6937665287 eV energy without entropy= -647.6937665287 energy(sigma->0) = -647.69376653 d Force =-0.1686674E-02[-0.424E-02, 0.869E-03] d Energy =-0.1463956E-02-0.223E-03 d Force =-0.2153094E+02[-0.215E+02,-0.215E+02] d Ewald =-0.2153094E+02 0.586E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1158487E-02 (-0.9888468E-01) number of electron 479.9999981 magnetization augmentation part 17.5237847 magnetization free energy = -0.640203805929E+03 energy without entropy= -0.640203805929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2005308E-02 (-0.2257743E-02) number of electron 479.9999981 magnetization augmentation part 17.5242455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8585 0.8585 free energy = -0.640205811237E+03 energy without entropy= -0.640205811237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1331199E-03 (-0.2631637E-04) number of electron 479.9999981 magnetization augmentation part 17.5240958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5661 1.0414 2.0909 free energy = -0.640205678117E+03 energy without entropy= -0.640205678117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.2690447E-04 (-0.4125721E-04) number of electron 479.9999981 magnetization augmentation part 17.5240958 magnetization free energy = -0.640205651212E+03 energy without entropy= -0.640205651212E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 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0.110E+02 -.691E+02 -.119E+03 -.120E+02 0.763E+02 0.121E+03 0.965E+00 -.708E+01 -.274E+01 -.154E-03 -.161E-03 -.703E-04 0.110E+02 0.691E+02 -.119E+03 -.120E+02 -.763E+02 0.121E+03 0.965E+00 0.708E+01 -.274E+01 -.154E-03 0.161E-03 -.703E-04 ----------------------------------------------------------------------------------------------- -.239E+02 -.174E-10 -.631E+02 0.586E-13 0.142E-12 -.239E-11 0.241E+02 0.000E+00 0.630E+02 -.202E-01 0.623E-11 0.275E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02008 2.27438 3.86746 0.019304 0.009220 0.025614 12.07958 7.27662 3.86746 0.019304 -0.009220 0.025614 1.22359 7.14187 6.52642 0.006471 0.000724 -0.014114 9.28309 2.40913 6.52642 0.006471 -0.000724 -0.014114 1.43302 7.20822 10.76008 -0.003583 0.003006 -0.024361 9.49252 2.34278 10.76008 -0.003583 -0.003006 -0.024361 4.08425 2.44166 8.58710 -0.005077 -0.045565 0.061517 12.14375 7.10934 8.58710 -0.005077 0.045565 0.061517 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----------------------------------------------------------------------------------- total drift: 0.182836 -0.000000 -0.034832 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6953144467 eV energy without entropy= -647.6953144467 energy(sigma->0) = -647.69531445 d Force = 0.1549068E-02[-0.423E-03, 0.352E-02] d Energy = 0.1547918E-02 0.115E-05 d Force = 0.1786977E+02[ 0.179E+02, 0.179E+02] d Ewald = 0.1786977E+02-0.441E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1764144E-02 (-0.2126471E-01) number of electron 479.9999981 magnetization augmentation part 17.5242158 magnetization free energy = -0.640207442261E+03 energy without entropy= -0.640207442261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4238109E-03 (-0.4758007E-03) number of electron 479.9999981 magnetization augmentation part 17.5244834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8163 0.8163 free energy = -0.640207866072E+03 energy without entropy= -0.640207866072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.2756692E-04 (-0.5614672E-05) number of electron 479.9999981 magnetization augmentation part 17.5244834 magnetization free energy = -0.640207838505E+03 energy without entropy= -0.640207838505E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1792 2 -40.1792 3 -39.4749 4 -39.4749 5 -38.7016 6 -38.7016 7 -42.4996 8 -42.4996 9 -43.4742 10 -43.4742 11 -42.3652 12 -42.3652 13 -97.4375 14 -97.4375 15 -97.6713 16 -97.6713 17 -96.1737 18 -96.1737 19 -97.6970 20 -97.6970 21 -96.3713 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1.25358 5.33126 0.017580 -0.063958 -0.006229 9.32618 6.74787 5.68405 -0.042814 0.023252 0.019761 1.26668 2.80313 5.68405 -0.042814 -0.023252 0.019761 9.43417 7.74660 11.85384 0.009571 -0.019836 -0.003686 1.37467 1.80440 11.85384 0.009571 0.019836 -0.003686 7.20156 5.18811 6.92162 -0.015087 0.001992 -0.044292 15.26106 4.36289 6.92162 -0.015087 -0.001992 -0.044292 7.21042 9.12222 10.36235 -0.005635 -0.016230 0.035257 15.26992 0.42878 10.36235 -0.005635 0.016230 0.035257 6.74783 4.51797 5.55905 0.006949 -0.005145 0.015444 14.80733 5.03303 5.55905 0.006949 0.005145 0.015444 6.67583 0.40218 11.59040 0.003822 0.026570 0.001672 14.73533 9.14882 11.59040 0.003822 -0.026570 0.001672 ----------------------------------------------------------------------------------- total drift: 0.161087 -0.000000 -0.048983 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.6984197674 eV energy without entropy= -647.6984197674 energy(sigma->0) = -647.69841977 d Force = 0.3195456E-02[ 0.287E-02, 0.352E-02] d Energy = 0.3105321E-02 0.901E-04 d Force =-0.1146614E+02[-0.115E+02,-0.115E+02] d Ewald =-0.1146614E+02 0.139E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003105 1 .order -0.003195 -0.003523 -0.002868 (g-gl).g = 0.127E-01 g.g = 0.167E-01 gl.gl = 0.390E-01 g(Force) = 0.167E-01 g(Stress)= 0.000E+00 ortho = 0.268E-02 gamma = 0.32415 trial = 0.20106 opt step = 0.80426 (harmonic = 1.08036) maximal distance =0.00748893 next E = -647.704780 (d E = -0.00947) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1219046E-03 (-0.1912610E+00) number of electron 479.9999983 magnetization augmentation part 17.5256544 magnetization free energy = -0.640207744168E+03 energy without entropy= -0.640207744168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3733183E-02 (-0.4250403E-02) number of electron 479.9999983 magnetization augmentation part 17.5263157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8751 0.8751 free energy = -0.640211477351E+03 energy without entropy= -0.640211477351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1863143E-03 (-0.6330845E-04) number of electron 479.9999983 magnetization augmentation part 17.5262513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5264 1.0429 2.0098 free energy = -0.640211291036E+03 energy without entropy= -0.640211291036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2643475E-04 (-0.6905626E-04) number of electron 479.9999983 magnetization augmentation part 17.5262513 magnetization free energy = -0.640211264602E+03 energy without entropy= -0.640211264602E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1786 2 -40.1786 3 -39.4718 4 -39.4718 5 -38.7014 6 -38.7014 7 -42.5040 8 -42.5040 9 -43.4727 10 -43.4727 11 -42.3620 12 -42.3620 13 -97.4373 14 -97.4373 15 -97.6650 16 -97.6650 17 -96.1734 18 -96.1734 19 -97.6944 20 -97.6944 21 -96.3726 22 -96.3726 23 -97.4378 24 -97.4378 25 -96.4294 26 -96.4294 27 -97.4608 28 -97.4608 29 -97.5446 30 -97.5446 31 -78.7669 32 -78.7669 33 -78.9239 34 -78.9239 35 -78.8638 36 -78.8638 37 -78.4436 38 -78.4436 39 -79.4657 40 -79.4657 41 -78.0113 42 -78.0113 43 -80.1207 44 -80.1207 45 -79.2401 46 -79.2401 47 -79.5888 48 -79.5888 49 -78.3154 50 -78.3154 51 -79.9396 52 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6.92411 -0.039718 -0.020773 -0.093769 7.21053 9.12071 10.36161 -0.012031 -0.015964 0.044722 15.27003 0.43029 10.36161 -0.012031 0.015964 0.044722 6.74725 4.51898 5.56193 0.002004 -0.002066 0.004625 14.80675 5.03202 5.56193 0.002004 0.002066 0.004625 6.67662 0.40334 11.58920 0.008546 -0.023503 -0.012833 14.73612 9.14766 11.58920 0.008546 0.023503 -0.012833 ----------------------------------------------------------------------------------- total drift: 0.264923 -0.000000 0.011819 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7045953761 eV energy without entropy= -647.7045953761 energy(sigma->0) = -647.70459538 d Force = 0.5844759E-02[ 0.309E-02, 0.860E-02] d Energy = 0.6175609E-02-0.331E-03 d Force =-0.3438752E+02[-0.344E+02,-0.344E+02] d Ewald =-0.3438752E+02-0.146E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2229887E-01 (-0.7733985E+00) number of electron 479.9999994 magnetization augmentation part 17.5286069 magnetization free energy = -0.640188992166E+03 energy without entropy= -0.640188992166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1555074E-01 (-0.1756672E-01) number of electron 479.9999994 magnetization augmentation part 17.5303895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8712 0.8712 free energy = -0.640204542910E+03 energy without entropy= -0.640204542910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7969545E-03 (-0.2555345E-03) number of electron 479.9999994 magnetization augmentation part 17.5298127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5207 1.0455 1.9960 free energy = -0.640203745955E+03 energy without entropy= -0.640203745955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1629106E-03 (-0.2820941E-03) number of electron 479.9999994 magnetization augmentation part 17.5293222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 2.2249 0.9709 0.8193 free energy = -0.640203583045E+03 energy without entropy= -0.640203583045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2666197E-04 (-0.4928074E-04) number of electron 479.9999994 magnetization augmentation part 17.5293222 magnetization free energy = -0.640203609707E+03 energy without entropy= -0.640203609707E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1770 2 -40.1770 3 -39.4662 4 -39.4662 5 -38.7022 6 -38.7022 7 -42.5129 8 -42.5129 9 -43.4699 10 -43.4699 11 -42.3566 12 -42.3566 13 -97.4369 14 -97.4369 15 -97.6539 16 -97.6539 17 -96.1726 18 -96.1726 19 -97.6893 20 -97.6893 21 -96.3767 22 -96.3767 23 -97.4309 24 -97.4309 25 -96.4344 26 -96.4344 27 -97.4643 28 -97.4643 29 -97.5564 30 -97.5564 31 -78.7630 32 -78.7630 33 -78.9291 34 -78.9291 35 -78.8714 36 -78.8714 37 -78.4485 38 -78.4485 39 -79.4642 40 -79.4642 41 -78.0340 42 -78.0340 43 -80.1089 44 -80.1089 45 -79.2261 46 -79.2261 47 -79.5828 48 -79.5828 49 -78.3059 50 -78.3059 51 -79.9454 52 -79.9454 53 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-0.070405 -0.019181 4.21553 1.42420 6.63780 0.049146 0.287129 0.101520 12.27503 8.12680 6.63780 0.049146 -0.287129 0.101520 4.38139 3.40403 10.32980 0.116255 -0.081064 -0.068123 12.44089 6.14697 10.32980 0.116255 0.081064 -0.068123 7.45832 6.13753 3.40079 -0.124651 -0.161355 -0.112363 15.51782 3.41347 3.40079 -0.124651 0.161355 -0.112363 7.33128 8.23483 13.96562 0.152028 -0.233421 -0.071333 15.39078 1.31617 13.96562 0.152028 0.233421 -0.071333 4.77355 6.89678 4.48606 0.088182 -0.068675 -0.008888 12.83305 2.65422 4.48606 0.088182 0.068675 -0.008888 4.78823 7.37195 12.70705 0.002513 0.032971 -0.040437 12.84773 2.17905 12.70705 0.002513 -0.032971 -0.040437 6.79476 9.00049 3.93250 0.222076 -0.061243 -0.316759 14.85426 0.55051 3.93250 0.222076 0.061243 -0.316759 6.78566 5.35868 13.14768 -0.005017 0.058463 0.017638 14.84516 4.19232 13.14768 -0.005017 -0.058463 0.017638 6.11617 8.38536 6.71345 0.135911 0.055952 0.035344 14.17567 1.16564 6.71345 0.135911 -0.055952 0.035344 6.32911 6.34580 10.34739 0.078017 -0.057724 -0.028483 14.38861 3.20520 10.34739 0.078017 0.057724 -0.028483 8.72779 7.51621 5.53660 -0.209280 -0.017964 -0.005915 0.66829 2.03479 5.53660 -0.209280 0.017964 -0.005915 8.81767 6.96759 11.83292 0.009944 -0.002569 -0.011521 0.75817 2.58341 11.83292 0.009944 0.002569 -0.011521 6.79731 5.38954 6.03442 0.078472 -0.038930 0.242297 14.85681 4.16146 6.03442 0.078472 0.038930 0.242297 6.78853 9.02654 11.24522 0.006436 0.183946 -0.000970 14.84803 0.52446 11.24522 0.006436 -0.183946 -0.000970 9.53902 6.30248 8.53896 0.017364 0.036713 0.000205 1.47952 3.24852 8.53896 0.017364 -0.036713 0.000205 9.54470 7.89239 8.55226 0.037108 -0.077077 -0.003247 1.48520 1.65861 8.55226 0.037108 0.077077 -0.003247 6.70432 3.11888 8.48981 0.028732 0.040780 0.013869 14.76382 6.43212 8.48981 0.028732 -0.040780 0.013869 6.69938 1.55258 8.61864 0.017175 0.000889 0.006142 14.75888 7.99842 8.61864 0.017175 -0.000889 0.006142 11.61612 5.26448 6.70040 -0.105237 -0.002959 -0.169057 3.55662 4.28652 6.70040 -0.105237 0.002959 -0.169057 11.71039 9.01704 10.43376 -0.021385 0.008120 0.029519 3.65089 0.53396 10.43376 -0.021385 -0.008120 0.029519 4.06906 5.10751 7.93060 0.011013 -0.059844 -0.013462 12.12856 4.44349 7.93060 0.011013 0.059844 -0.013462 3.96788 9.26803 9.11813 -0.008268 -0.049050 0.004601 12.02738 0.28297 9.11813 -0.008268 0.049050 0.004601 11.84148 5.62988 10.93390 -0.095381 -0.079934 0.088497 3.78198 3.92112 10.93390 -0.095381 0.079934 0.088497 11.74047 8.87001 6.28085 -0.132282 0.201149 -0.077976 3.68097 0.68099 6.28085 -0.132282 -0.201149 -0.077976 5.12433 3.08107 10.91267 -0.031756 0.002639 -0.038529 13.18383 6.46993 10.91267 -0.031756 -0.002639 -0.038529 5.15012 1.15564 6.57220 0.093230 -0.086519 -0.016921 13.20962 8.39536 6.57220 0.093230 0.086519 -0.016921 0.19420 1.01372 13.85345 0.030529 -0.026506 -0.022473 8.25370 8.53728 13.85345 0.030529 0.026506 -0.022473 0.18752 3.92102 3.69697 0.024882 -0.011904 0.009445 8.24702 5.62998 3.69697 0.024882 0.011904 0.009445 6.84333 5.46117 3.05031 0.174368 0.132123 0.114519 14.90283 4.08983 3.05031 0.174368 -0.132123 0.114519 6.80770 9.03021 14.14154 -0.126606 0.234662 0.041572 14.86720 0.52079 14.14154 -0.126606 -0.234662 0.041572 12.25032 3.42012 4.70041 -0.009777 -0.020856 -0.006901 4.19082 6.13088 4.70041 -0.009777 0.020856 -0.006901 12.26037 1.39207 12.57321 0.010572 0.017941 0.013120 4.20087 8.15893 12.57321 0.010572 -0.017941 0.013120 4.19195 6.57782 12.66382 -0.019935 -0.012613 -0.000707 12.25145 2.97318 12.66382 -0.019935 0.012613 -0.000707 4.16578 7.67124 4.41793 -0.093096 0.076667 -0.002909 12.22528 1.87976 4.41793 -0.093096 -0.076667 -0.002909 6.30015 5.28893 13.98384 -0.036072 -0.005762 0.027598 14.35965 4.26207 13.98384 -0.036072 0.005762 0.027598 7.39020 8.90518 3.16096 -0.198023 0.009240 0.255616 15.44970 0.64582 3.16096 -0.198023 -0.009240 0.255616 6.78672 4.44325 12.75792 -0.003543 -0.054346 -0.031380 14.84622 5.10775 12.75792 -0.003543 0.054346 -0.031380 6.89418 0.39771 4.21133 -0.025093 0.050546 0.041298 14.95368 9.15329 4.21133 -0.025093 -0.050546 0.041298 5.48966 6.47698 9.86104 -0.057034 0.033266 -0.019433 13.54916 3.07402 9.86104 -0.057034 -0.033266 -0.019433 5.38393 8.01836 7.28202 -0.035865 -0.041524 0.030037 13.44343 1.53264 7.28202 -0.035865 0.041524 0.030037 6.89184 5.72692 9.82564 -0.014046 0.042630 0.047335 14.95134 3.82408 9.82564 -0.014046 -0.042630 0.047335 6.82242 8.72502 7.33474 -0.058078 -0.038500 -0.062038 14.88192 0.82598 7.33474 -0.058078 0.038500 -0.062038 9.36852 6.17920 12.07423 -0.010638 -0.027090 0.008555 1.30902 3.37180 12.07423 -0.010638 0.027090 0.008555 9.28590 8.30325 5.34113 0.099263 0.116760 -0.019538 1.22640 1.24775 5.34113 0.099263 -0.116760 -0.019538 9.31992 6.75268 5.69543 0.088150 -0.066886 0.044139 1.26042 2.79832 5.69543 0.088150 0.066886 0.044139 9.43656 7.74265 11.85179 0.007964 0.018125 -0.004860 1.37706 1.80835 11.85179 0.007964 -0.018125 -0.004860 7.19924 5.19030 6.92908 -0.086328 0.059748 -0.190967 15.25874 4.36070 6.92908 -0.086328 -0.059748 -0.190967 7.21073 9.11768 10.36013 -0.021658 -0.014546 0.062291 15.27023 0.43332 10.36013 -0.021658 0.014546 0.062291 6.74608 4.52099 5.56768 -0.006716 0.003585 -0.016770 14.80558 5.03001 5.56768 -0.006716 -0.003585 -0.016770 6.67820 0.40565 11.58679 0.019705 -0.120540 -0.039969 14.73770 9.14535 11.58679 0.019705 0.120540 -0.039969 ----------------------------------------------------------------------------------- total drift: 0.162911 -0.000000 0.024714 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7024179642 eV energy without entropy= -647.7024179642 energy(sigma->0) = -647.70241796 d Force =-0.2971673E-02[-0.121E-01, 0.617E-02] d Energy =-0.2177412E-02-0.794E-03 d Force =-0.6872616E+02[-0.687E+02,-0.688E+02] d Ewald =-0.6872614E+02-0.226E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.9943283E-03 (-0.3383747E+00) number of electron 479.9999986 magnetization augmentation part 17.5282359 magnetization free energy = -0.640204577373E+03 energy without entropy= -0.640204577373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6759182E-02 (-0.7652148E-02) number of electron 479.9999986 magnetization augmentation part 17.5281331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8429 0.8429 free energy = -0.640211336555E+03 energy without entropy= -0.640211336555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3883300E-03 (-0.1121263E-03) number of electron 479.9999986 magnetization augmentation part 17.5275867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5002 1.0468 1.9536 free energy = -0.640210948225E+03 energy without entropy= -0.640210948225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.8830401E-04 (-0.1348504E-03) number of electron 479.9999986 magnetization augmentation part 17.5272259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3169 2.1981 0.9866 0.7661 free energy = -0.640210859921E+03 energy without entropy= -0.640210859921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1611491E-04 (-0.2336132E-04) number of electron 479.9999986 magnetization augmentation part 17.5272259 magnetization free energy = -0.640210876036E+03 energy without entropy= -0.640210876036E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1765 2 -40.1765 3 -39.4691 4 -39.4691 5 -38.7035 6 -38.7035 7 -42.5095 8 -42.5095 9 -43.4713 10 -43.4713 11 -42.3609 12 -42.3609 13 -97.4382 14 -97.4382 15 -97.6616 16 -97.6616 17 -96.1756 18 -96.1756 19 -97.6921 20 -97.6921 21 -96.3760 22 -96.3760 23 -97.4342 24 -97.4342 25 -96.4329 26 -96.4329 27 -97.4627 28 -97.4627 29 -97.5503 30 -97.5503 31 -78.7655 32 -78.7655 33 -78.9278 34 -78.9278 35 -78.8725 36 -78.8725 37 -78.4427 38 -78.4427 39 -79.4591 40 -79.4591 41 -78.0255 42 -78.0255 43 -80.1114 44 -80.1114 45 -79.2271 46 -79.2271 47 -79.5837 48 -79.5837 49 -78.3125 50 -78.3125 51 -79.9439 52 -79.9439 53 -78.6236 54 -78.6236 55 -79.2814 56 -79.2814 57 -78.6413 58 -78.6413 59 -79.5227 60 -79.5227 61 -78.1953 62 -78.1953 63 -79.2317 64 -79.2317 65 -78.3619 66 -78.3619 67 -42.2551 68 -42.2551 69 -42.1954 70 -42.1954 71 -42.4157 72 -42.4157 73 -42.4434 74 -42.4434 75 -42.5111 76 -42.5111 77 -41.5237 78 -41.5237 79 -42.3093 80 -42.3093 81 -42.1242 82 -42.1242 83 -41.1858 84 -41.1858 85 -42.9128 86 -42.9128 87 -41.2641 88 -41.2641 89 -43.2196 90 -43.2196 91 -42.8885 92 -42.8885 93 -43.5803 94 -43.5803 95 -43.9356 96 -43.9356 97 -43.1170 98 -43.1170 99 -43.0537 100 -43.0537 101 -41.6721 102 -41.6721 103 -41.5735 104 -41.5735 105 -42.9437 106 -42.9437 107 -42.6849 108 -42.6849 109 -43.8592 110 -43.8592 111 -41.7072 112 -41.7072 113 -43.1066 114 -43.1066 115 -42.2813 116 -42.2813 117 -42.4667 118 -42.4667 119 -42.1344 120 -42.1344 121 -42.4692 122 -42.4692 123 -41.4759 124 -41.4759 125 -42.9724 126 -42.9724 127 -43.1082 128 -43.1082 129 -41.5399 130 -41.5399 131 -42.4483 132 -42.4483 133 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-8.2071 2.00000 140 -8.2067 2.00000 141 -8.1116 2.00000 142 -8.0118 2.00000 143 -7.9593 2.00000 144 -7.8783 2.00000 145 -7.8656 2.00000 146 -7.8473 2.00000 147 -7.7912 2.00000 148 -7.7911 2.00000 149 -7.6641 2.00000 150 -7.5315 2.00000 151 -7.1705 2.00000 152 -7.1582 2.00000 153 -6.8905 2.00000 154 -6.8788 2.00000 155 -6.6480 2.00000 156 -6.6307 2.00000 157 -6.5520 2.00000 158 -6.5238 2.00000 159 -6.4995 2.00000 160 -6.4973 2.00000 161 -6.3067 2.00000 162 -6.2956 2.00000 163 -6.2461 2.00000 164 -6.2144 2.00000 165 -6.2071 2.00000 166 -6.1645 2.00000 167 -6.0675 2.00000 168 -6.0584 2.00000 169 -5.8925 2.00000 170 -5.8736 2.00000 171 -5.7848 2.00000 172 -5.7797 2.00000 173 -5.7452 2.00000 174 -5.6985 2.00000 175 -5.6464 2.00000 176 -5.5965 2.00000 177 -5.5917 2.00000 178 -5.5690 2.00000 179 -5.5359 2.00000 180 -5.5165 2.00000 181 -5.5011 2.00000 182 -5.4968 2.00000 183 -5.4625 2.00000 184 -5.4580 2.00000 185 -5.4398 2.00000 186 -5.4364 2.00000 187 -5.4204 2.00000 188 -5.4006 2.00000 189 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2.27266 3.86793 0.013671 0.001155 0.029345 12.08144 7.27834 3.86793 0.013671 -0.001155 0.029345 1.22393 7.14023 6.52565 0.004311 -0.001482 -0.012090 9.28343 2.41077 6.52565 0.004311 0.001482 -0.012090 1.43200 7.21066 10.75837 0.005607 -0.002917 -0.022572 9.49150 2.34034 10.75837 0.005607 0.002917 -0.022572 4.08391 2.43914 8.58887 -0.022855 -0.050923 0.025432 12.14341 7.11186 8.58887 -0.022855 0.050923 0.025432 6.72164 7.23392 5.12859 0.012167 -0.014048 0.003872 14.78114 2.31708 5.12859 0.012167 0.014048 0.003872 6.78042 7.18842 12.16733 0.025752 -0.047988 -0.041113 14.83992 2.36258 12.16733 0.025752 0.047988 -0.041113 11.89072 2.34364 8.41069 -0.010846 0.019445 0.001274 3.83122 7.20736 8.41069 -0.010846 -0.019445 0.001274 2.60375 9.24869 4.62082 -0.039548 -0.048508 0.021514 10.66325 0.30231 4.62082 -0.039548 0.048508 0.021514 2.75716 4.98163 12.35221 0.014613 0.014944 -0.008941 10.81666 4.56937 12.35221 0.014613 -0.014944 -0.008941 2.42676 4.65715 4.82101 -0.009811 0.014636 0.021401 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-0.001786 4.21586 1.42815 6.63919 0.018903 0.175083 0.032627 12.27536 8.12285 6.63919 0.018903 -0.175083 0.032627 4.38270 3.40370 10.33129 0.066774 -0.050319 -0.043988 12.44220 6.14730 10.33129 0.066774 0.050319 -0.043988 7.45418 6.13971 3.39474 -0.065779 -0.078764 -0.058922 15.51368 3.41129 3.39474 -0.065779 0.078764 -0.058922 7.32902 8.23025 13.97064 0.092795 -0.113926 -0.068203 15.38852 1.32075 13.97064 0.092795 0.113926 -0.068203 4.77417 6.89644 4.48779 0.038303 -0.026198 -0.012299 12.83367 2.65456 4.48779 0.038303 0.026198 -0.012299 4.78767 7.37184 12.70915 0.005615 0.017338 -0.038530 12.84717 2.17916 12.70915 0.005615 -0.017338 -0.038530 6.79459 9.00233 3.93208 0.110138 -0.037517 -0.153080 14.85409 0.54867 3.93208 0.110138 0.037517 -0.153080 6.78667 5.35764 13.14685 -0.010419 0.037043 0.018205 14.84617 4.19336 13.14685 -0.010419 -0.037043 0.018205 6.11871 8.38318 6.71558 0.084230 0.034722 0.016320 14.17821 1.16782 6.71558 0.084230 -0.034722 0.016320 6.32978 6.34476 10.34710 0.036131 -0.033080 -0.021801 14.38928 3.20624 10.34710 0.036131 0.033080 -0.021801 8.72700 7.51338 5.53104 -0.115772 -0.041853 0.000615 0.66750 2.03762 5.53104 -0.115772 0.041853 0.000615 8.81837 6.96768 11.83408 0.001320 0.008629 -0.008327 0.75887 2.58332 11.83408 0.001320 -0.008629 -0.008327 6.79970 5.38708 6.03258 0.044913 -0.008815 0.151814 14.85920 4.16392 6.03258 0.044913 0.008815 0.151814 6.78833 9.02747 11.24573 0.003746 0.097052 -0.001806 14.84783 0.52353 11.24573 0.003746 -0.097052 -0.001806 9.53894 6.30442 8.53832 0.005897 -0.000834 0.004670 1.47944 3.24658 8.53832 0.005897 0.000834 0.004670 9.54562 7.89154 8.55282 0.026769 -0.040863 0.001846 1.48612 1.65946 8.55282 0.026769 0.040863 0.001846 6.70547 3.11888 8.48955 0.014321 0.025538 0.009130 14.76497 6.43212 8.48955 0.014321 -0.025538 0.009130 6.69951 1.55277 8.61954 0.013140 -0.001792 0.005412 14.75901 7.99823 8.61954 0.013140 0.001792 0.005412 11.61637 5.26750 6.69889 -0.059837 -0.036773 -0.083159 3.55687 4.28350 6.69889 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-0.007631 14.95234 9.15140 4.21529 -0.008583 -0.002242 -0.007631 5.48972 6.47652 9.86077 -0.033167 0.031041 -0.004506 13.54922 3.07448 9.86077 -0.033167 -0.031041 -0.004506 5.38480 8.01714 7.28397 -0.010456 -0.029443 0.013373 13.44430 1.53386 7.28397 -0.010456 0.029443 0.013373 6.89147 5.72684 9.82424 0.003743 0.028117 0.040715 14.95097 3.82416 9.82424 0.003743 -0.028117 0.040715 6.82320 8.72484 7.33617 -0.035279 -0.030948 -0.040283 14.88270 0.82616 7.33617 -0.035279 0.030948 -0.040283 9.37016 6.17942 12.07523 -0.017084 -0.011307 0.006744 1.31066 3.37158 12.07523 -0.017084 0.011307 0.006744 9.28698 8.30068 5.33677 0.063419 0.094069 -0.012983 1.22748 1.25032 5.33677 0.063419 -0.094069 -0.012983 9.32268 6.75055 5.69040 0.030911 -0.027097 0.033636 1.26318 2.80045 5.69040 0.030911 0.027097 0.033636 9.43550 7.74440 11.85269 0.007944 0.001099 -0.004084 1.37600 1.80660 11.85269 0.007944 -0.001099 -0.004084 7.20026 5.18933 6.92578 -0.056341 0.034682 -0.127601 15.25976 4.36167 6.92578 -0.056341 -0.034682 -0.127601 7.21060 9.11968 10.36111 -0.014938 -0.015592 0.050695 15.27010 0.43132 10.36111 -0.014938 0.015592 0.050695 6.74685 4.51966 5.56387 -0.001044 -0.000681 -0.002706 14.80635 5.03134 5.56387 -0.001044 0.000681 -0.002706 6.67715 0.40412 11.58838 0.012778 -0.056963 -0.021745 14.73665 9.14688 11.58838 0.012778 0.056963 -0.021745 ----------------------------------------------------------------------------------- total drift: 0.186536 0.000000 -0.031463 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7060588947 eV energy without entropy= -647.7060588947 energy(sigma->0) = -647.70605889 d Force = 0.3620506E-02[-0.786E-03, 0.803E-02] d Energy = 0.3640931E-02-0.204E-04 d Force = 0.4552191E+02[ 0.455E+02, 0.455E+02] d Ewald = 0.4552191E+02 0.769E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1531053E-02 (-0.1100775E-01) number of electron 479.9999987 magnetization augmentation part 17.5270252 magnetization free energy = -0.640212390974E+03 energy without entropy= -0.640212390974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2143333E-03 (-0.2347552E-03) number of electron 479.9999987 magnetization augmentation part 17.5271815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7965 0.7965 free energy = -0.640212605308E+03 energy without entropy= -0.640212605308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.1417591E-04 (-0.2470754E-05) number of electron 479.9999987 magnetization augmentation part 17.5271815 magnetization free energy = -0.640212591132E+03 energy without entropy= -0.640212591132E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1769 2 -40.1769 3 -39.4691 4 -39.4691 5 -38.7032 6 -38.7032 7 -42.5088 8 -42.5088 9 -43.4714 10 -43.4714 11 -42.3604 12 -42.3604 13 -97.4381 14 -97.4381 15 -97.6620 16 -97.6620 17 -96.1755 18 -96.1755 19 -97.6925 20 -97.6925 21 -96.3759 22 -96.3759 23 -97.4342 24 -97.4342 25 -96.4321 26 -96.4321 27 -97.4620 28 -97.4620 29 -97.5500 30 -97.5500 31 -78.7654 32 -78.7654 33 -78.9266 34 -78.9266 35 -78.8707 36 -78.8707 37 -78.4439 38 -78.4439 39 -79.4604 40 -79.4604 41 -78.0253 42 -78.0253 43 -80.1124 44 -80.1124 45 -79.2282 46 -79.2282 47 -79.5840 48 -79.5840 49 -78.3113 50 -78.3113 51 -79.9440 52 -79.9440 53 -78.6242 54 -78.6242 55 -79.2809 56 -79.2809 57 -78.6415 58 -78.6415 59 -79.5224 60 -79.5224 61 -78.1963 62 -78.1963 63 -79.2327 64 -79.2327 65 -78.3608 66 -78.3608 67 -42.2536 68 -42.2536 69 -42.1975 70 -42.1975 71 -42.4133 72 -42.4133 73 -42.4426 74 -42.4426 75 -42.5069 76 -42.5069 77 -41.5226 78 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0.318E-03 -.747E-03 -.103E-02 0.109E+02 -.689E+02 -.118E+03 -.118E+02 0.759E+02 0.121E+03 0.943E+00 -.701E+01 -.269E+01 -.427E-03 -.223E-03 0.175E-03 0.109E+02 0.689E+02 -.118E+03 -.118E+02 -.759E+02 0.121E+03 0.943E+00 0.701E+01 -.269E+01 -.427E-03 0.223E-03 0.175E-03 ----------------------------------------------------------------------------------------------- -.248E+02 -.622E-10 -.640E+02 -.355E-14 -.426E-13 0.232E-11 0.250E+02 0.000E+00 0.640E+02 0.229E-02 0.245E-10 -.389E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02219 2.27246 3.86806 0.012709 -0.000150 0.030924 12.08169 7.27854 3.86806 0.012709 0.000150 0.030924 1.22398 7.14003 6.52553 0.003694 -0.002155 -0.011495 9.28348 2.41097 6.52553 0.003694 0.002155 -0.011495 1.43189 7.21094 10.75810 0.005773 -0.002387 -0.022952 9.49139 2.34006 10.75810 0.005773 0.002387 -0.022952 4.08381 2.43871 8.58915 -0.024215 -0.050639 0.021656 12.14331 7.11229 8.58915 -0.024215 0.050639 0.021656 6.72174 7.23383 5.12880 0.011750 -0.013567 0.002418 14.78124 2.31717 5.12880 0.011750 0.013567 0.002418 6.78081 7.18794 12.16671 0.022413 -0.041068 -0.033865 14.84031 2.36306 12.16671 0.022413 0.041068 -0.033865 11.89061 2.34377 8.41058 -0.010259 0.018506 0.001318 3.83111 7.20723 8.41058 -0.010259 -0.018506 0.001318 2.60314 9.24796 4.62125 -0.038217 -0.045827 0.021219 10.66264 0.30304 4.62125 -0.038217 0.045827 0.021219 2.75747 4.98207 12.35193 0.014003 0.013759 -0.009063 10.81697 4.56893 12.35193 0.014003 -0.013759 -0.009063 2.42661 4.65703 4.82129 -0.009679 0.014648 0.020942 10.48611 4.89397 4.82129 -0.009679 -0.014648 0.020942 2.64402 0.11957 12.20671 0.000355 -0.001691 0.005849 10.70352 9.43143 12.20671 0.000355 0.001691 0.005849 6.93893 2.61888 4.37551 -0.009140 -0.001907 0.007095 14.99843 6.93212 4.37551 -0.009140 0.001907 0.007095 6.70797 2.44531 12.09551 -0.001597 -0.021250 0.007225 14.76747 7.10569 12.09551 -0.001597 0.021250 0.007225 0.22440 9.44675 8.53126 0.005895 -0.007206 -0.017792 8.28390 0.10425 8.53126 0.005895 0.007206 -0.017792 0.19697 4.97820 8.60832 -0.007617 0.021500 0.009492 8.25647 4.57280 8.60832 -0.007617 -0.021500 0.009492 2.04266 2.45465 8.37233 -0.053167 -0.032813 0.026830 10.10216 7.09635 8.37233 -0.053167 0.032813 0.026830 6.15727 2.31706 8.31062 -0.021813 -0.026952 -0.007576 14.21677 7.23394 8.31062 -0.021813 0.026952 -0.007576 4.09324 4.21173 7.51868 0.056163 0.027762 0.076737 12.15274 5.33927 7.51868 0.056163 -0.027762 0.076737 4.03352 0.61513 9.51209 0.007944 0.037418 -0.004440 12.09302 8.93587 9.51209 0.007944 -0.037418 -0.004440 4.21585 1.42793 6.63903 0.019753 0.162601 0.028066 12.27535 8.12307 6.63903 0.019753 -0.162601 0.028066 4.38265 3.40362 10.33091 0.057849 -0.044306 -0.043866 12.44215 6.14738 10.33091 0.057849 0.044306 -0.043866 7.45474 6.13910 3.39565 -0.047036 -0.075359 -0.051612 15.51424 3.41190 3.39565 -0.047036 0.075359 -0.051612 7.32967 8.23075 13.96956 0.080321 -0.095201 -0.066133 15.38917 1.32025 13.96956 0.080321 0.095201 -0.066133 4.77416 6.89643 4.48745 0.037650 -0.023540 -0.013755 12.83366 2.65457 4.48745 0.037650 0.023540 -0.013755 4.78779 7.37190 12.70867 0.002593 0.017655 -0.038070 12.84729 2.17910 12.70867 0.002593 -0.017655 -0.038070 6.79492 9.00190 3.93174 0.104970 -0.030434 -0.139153 14.85442 0.54910 3.93174 0.104970 0.030434 -0.139153 6.78646 5.35793 13.14704 -0.010424 0.034104 0.017211 14.84596 4.19307 13.14704 -0.010424 -0.034104 0.017211 6.11849 8.38367 6.71525 0.077182 0.027286 0.015880 14.17799 1.16733 6.71525 0.077182 -0.027286 0.015880 6.32976 6.34486 10.34709 0.031363 -0.029030 -0.019918 14.38926 3.20614 10.34709 0.031363 0.029030 -0.019918 8.72682 7.51377 5.53203 -0.110313 -0.023680 -0.004823 0.66732 2.03723 5.53203 -0.110313 0.023680 -0.004823 8.81825 6.96768 11.83385 -0.000065 0.008202 -0.007217 0.75875 2.58332 11.83385 -0.000065 -0.008202 -0.007217 6.79940 5.38749 6.03333 0.039469 -0.014002 0.133423 14.85890 4.16351 6.03333 0.039469 0.014002 0.133423 6.78837 9.02757 11.24563 0.002429 0.091976 -0.000408 14.84787 0.52343 11.24563 0.002429 -0.091976 -0.000408 9.53897 6.30407 8.53845 0.006552 0.005570 0.004413 1.47947 3.24693 8.53845 0.006552 -0.005570 0.004413 9.54553 7.89158 8.55273 0.020700 -0.037490 0.003686 1.48603 1.65942 8.55273 0.020700 0.037490 0.003686 6.70531 3.11895 8.48962 0.012712 0.022630 0.008633 14.76481 6.43205 8.48962 0.012712 -0.022630 0.008633 6.69952 1.55273 8.61939 0.013293 -0.001202 0.005462 14.75902 7.99827 8.61939 0.013293 0.001202 0.005462 11.61616 5.26686 6.69893 -0.054298 -0.028132 -0.077740 3.55666 4.28414 6.69893 -0.054298 0.028132 -0.077740 11.71125 9.01764 10.43232 -0.014632 -0.011137 0.026813 3.65175 0.53336 10.43232 -0.014632 0.011137 0.026813 4.06998 5.10844 7.93337 -0.006899 -0.036239 -0.029415 12.12948 4.44256 7.93337 -0.006899 0.036239 -0.029415 3.96818 9.26813 9.11905 -0.000368 -0.035532 -0.007718 12.02768 0.28287 9.11905 -0.000368 0.035532 -0.007718 11.84084 5.62924 10.93537 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8.15879 12.57263 0.001888 -0.015034 0.014938 4.19200 6.57713 12.66460 -0.015770 -0.001373 0.001312 12.25150 2.97387 12.66460 -0.015770 0.001373 0.001312 4.16497 7.67133 4.41914 -0.054108 0.046978 -0.001795 12.22447 1.87967 4.41914 -0.054108 -0.046978 -0.001795 6.30276 5.28885 13.98461 -0.028931 -0.008773 0.016250 14.36226 4.26215 13.98461 -0.028931 0.008773 0.016250 7.38382 8.90392 3.16040 -0.086448 0.020799 0.123320 15.44332 0.64708 3.16040 -0.086448 -0.020799 0.123320 6.78716 4.44133 12.75764 -0.005652 -0.025314 -0.018579 14.84666 5.10967 12.75764 -0.005652 0.025314 -0.018579 6.89306 0.39927 4.21457 -0.012030 0.003747 -0.001761 14.95256 9.15173 4.21457 -0.012030 -0.003747 -0.001761 5.48962 6.47669 9.86081 -0.030947 0.029633 -0.004416 13.54912 3.07431 9.86081 -0.030947 -0.029633 -0.004416 5.38461 8.01728 7.28366 -0.008586 -0.028395 0.012019 13.44411 1.53372 7.28366 -0.008586 0.028395 0.012019 6.89154 5.72693 9.82460 0.005597 0.024049 0.035806 14.95104 3.82407 9.82460 0.005597 -0.024049 0.035806 6.82296 8.72478 7.33580 -0.029171 -0.027658 -0.034933 14.88246 0.82622 7.33580 -0.029171 0.027658 -0.034933 9.36982 6.17935 12.07507 -0.016398 -0.013119 0.006957 1.31032 3.37165 12.07507 -0.016398 0.013119 0.006957 9.28696 8.30139 5.33752 0.055196 0.079641 -0.010257 1.22746 1.24961 5.33752 0.055196 -0.079641 -0.010257 9.32227 6.75086 5.69139 0.033883 -0.027520 0.033605 1.26277 2.80014 5.69139 0.033883 0.027520 0.033605 9.43571 7.74409 11.85252 0.008237 0.004615 -0.003790 1.37621 1.80691 11.85252 0.008237 -0.004615 -0.003790 7.19993 5.18960 6.92602 -0.050154 0.032972 -0.112790 15.25943 4.36140 6.92602 -0.050154 -0.032972 -0.112790 7.21058 9.11928 10.36107 -0.013197 -0.013364 0.046362 15.27008 0.43172 10.36107 -0.013197 0.013364 0.046362 6.74671 4.51989 5.56454 -0.001358 0.006145 -0.000565 14.80621 5.03111 5.56454 -0.001358 -0.006145 -0.000565 6.67738 0.40424 11.58804 0.012349 -0.053767 -0.020377 14.73688 9.14676 11.58804 0.012349 0.053767 -0.020377 ----------------------------------------------------------------------------------- total drift: 0.194143 -0.000000 -0.032822 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7084170861 eV energy without entropy= -647.7084170861 energy(sigma->0) = -647.70841709 d Force = 0.2367273E-02[ 0.225E-02, 0.249E-02] d Energy = 0.2358191E-02 0.908E-05 d Force =-0.8570919E+01[-0.857E+01,-0.857E+01] d Ewald =-0.8570919E+01-0.554E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002358 1 .order -0.002367 -0.002489 -0.002246 (g-gl).g = 0.417E-01 g.g = 0.413E-01 gl.gl = 0.167E-01 g(Force) = 0.413E-01 g(Stress)= 0.000E+00 ortho = 0.984E-03 gamma = 2.50170 trial = 0.05692 opt step = 0.22768 (harmonic = 0.58223) maximal distance =0.00539320 next E = -647.718789 (d E = -0.01273) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1705537E-02 (-0.9849206E-01) number of electron 479.9999989 magnetization augmentation part 17.5263040 magnetization free energy = -0.640214310844E+03 energy without entropy= -0.640214310844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1976520E-02 (-0.2182639E-02) number of electron 479.9999989 magnetization augmentation part 17.5267399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8598 0.8598 free energy = -0.640216287364E+03 energy without entropy= -0.640216287364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.9580920E-04 (-0.2847144E-04) number of electron 479.9999989 magnetization augmentation part 17.5267399 magnetization free energy = -0.640216191555E+03 energy without entropy= -0.640216191555E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 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0.109E+02 -.689E+02 -.118E+03 -.118E+02 0.759E+02 0.121E+03 0.940E+00 -.702E+01 -.269E+01 -.114E-02 0.125E-04 0.225E-03 0.109E+02 0.689E+02 -.118E+03 -.118E+02 -.759E+02 0.121E+03 0.940E+00 0.702E+01 -.269E+01 -.114E-02 -.125E-04 0.225E-03 ----------------------------------------------------------------------------------------------- -.250E+02 -.127E-09 -.644E+02 0.178E-13 -.853E-13 0.141E-11 0.252E+02 0.000E+00 0.644E+02 -.723E-02 0.171E-10 -.420E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02296 2.27187 3.86847 0.008724 -0.004145 0.033071 12.08246 7.27913 3.86847 0.008724 0.004145 0.033071 1.22413 7.13944 6.52516 0.001724 -0.001520 -0.009028 9.28363 2.41156 6.52516 0.001724 0.001520 -0.009028 1.43158 7.21178 10.75731 0.008882 -0.007999 -0.018606 9.49108 2.33922 10.75731 0.008882 0.007999 -0.018606 4.08351 2.43740 8.58998 -0.027361 -0.048507 0.005074 12.14301 7.11360 8.58998 -0.027361 0.048507 0.005074 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----------------------------------------------------------------------------------- total drift: 0.174272 -0.000000 -0.011250 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7139423865 eV energy without entropy= -647.7139423865 energy(sigma->0) = -647.71394239 d Force = 0.5514904E-02[ 0.429E-02, 0.674E-02] d Energy = 0.5525300E-02-0.104E-04 d Force =-0.2570434E+02[-0.257E+02,-0.257E+02] d Ewald =-0.2570434E+02 0.346E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.7311642E-02 (-0.3935939E+00) number of electron 479.9999995 magnetization augmentation part 17.5248997 magnetization free energy = -0.640208975723E+03 energy without entropy= -0.640208975723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7841781E-02 (-0.8660855E-02) number of electron 479.9999995 magnetization augmentation part 17.5259989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8672 0.8672 free energy = -0.640216817504E+03 energy without entropy= -0.640216817504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3766978E-03 (-0.1178106E-03) number of electron 479.9999995 magnetization augmentation part 17.5258833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5798 1.0210 2.1387 free energy = -0.640216440806E+03 energy without entropy= -0.640216440806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3459643E-04 (-0.1591559E-03) number of electron 479.9999995 magnetization augmentation part 17.5258342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3314 2.2413 0.9937 0.7593 free energy = -0.640216406210E+03 energy without entropy= -0.640216406210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.9271327E-05 (-0.2691638E-04) number of electron 479.9999995 magnetization augmentation part 17.5258342 magnetization free energy = -0.640216415481E+03 energy without entropy= -0.640216415481E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1822 2 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0.109E+02 -.690E+02 -.118E+03 -.118E+02 0.761E+02 0.121E+03 0.935E+00 -.704E+01 -.269E+01 0.907E-04 0.813E-03 -.237E-03 0.109E+02 0.690E+02 -.118E+03 -.118E+02 -.761E+02 0.121E+03 0.935E+00 0.704E+01 -.269E+01 0.907E-04 -.813E-03 -.237E-03 ----------------------------------------------------------------------------------------------- -.253E+02 -.364E-10 -.653E+02 0.412E-12 0.853E-13 0.796E-12 0.254E+02 0.000E+00 0.654E+02 0.236E-02 -.451E-11 -.643E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02449 2.27067 3.86929 0.003743 -0.007449 0.039431 12.08399 7.28033 3.86929 0.003743 0.007449 0.039431 1.22444 7.13825 6.52442 -0.003481 -0.005828 -0.003963 9.28394 2.41275 6.52442 -0.003481 0.005828 -0.003963 1.43096 7.21346 10.75573 0.009408 -0.003493 -0.018956 9.49046 2.33754 10.75573 0.009408 0.003493 -0.018956 4.08289 2.43478 8.59165 -0.035179 -0.044471 -0.022771 12.14239 7.11622 8.59165 -0.035179 0.044471 -0.022771 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6.82085 8.72431 7.33252 0.025383 0.003638 0.009400 14.88035 0.82669 7.33252 0.025383 -0.003638 0.009400 9.36677 6.17873 12.07362 -0.011171 -0.026418 0.006166 1.30727 3.37227 12.07362 -0.011171 0.026418 0.006166 9.28679 8.30785 5.34418 -0.018658 -0.048395 0.020292 1.22729 1.24315 5.34418 -0.018658 0.048395 0.020292 9.31860 6.75359 5.70028 0.063822 -0.031298 0.038887 1.25910 2.79741 5.70028 0.063822 0.031298 0.038887 9.43761 7.74132 11.85097 0.008601 0.032348 -0.003543 1.37811 1.80968 11.85097 0.008601 -0.032348 -0.003543 7.19689 5.19201 6.92815 0.006178 0.017229 0.027319 15.25639 4.35899 6.92815 0.006178 -0.017229 0.027319 7.21043 9.11569 10.36076 0.003173 0.005254 0.006720 15.26993 0.43531 10.36076 0.003173 -0.005254 0.006720 6.74544 4.52202 5.57059 -0.004389 0.070369 0.020295 14.80494 5.02898 5.57059 -0.004389 -0.070369 0.020295 6.67937 0.40529 11.58495 0.010176 -0.026419 -0.008113 14.73887 9.14571 11.58495 0.010176 0.026419 -0.008113 ----------------------------------------------------------------------------------- total drift: 0.140509 -0.000000 0.018254 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7179957562 eV energy without entropy= -647.7179957562 energy(sigma->0) = -647.71799576 d Force = 0.3880113E-02[-0.826E-03, 0.859E-02] d Energy = 0.4053370E-02-0.173E-03 d Force =-0.5137079E+02[-0.513E+02,-0.514E+02] d Ewald =-0.5137079E+02-0.148E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.5759463E-03 (-0.2189031E-01) number of electron 479.9999994 magnetization augmentation part 17.5249605 magnetization free energy = -0.640216982156E+03 energy without entropy= -0.640216982156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4935513E-03 (-0.5565389E-03) number of electron 479.9999994 magnetization augmentation part 17.5249958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8590 0.8590 free energy = -0.640217475707E+03 energy without entropy= -0.640217475707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.2407900E-04 (-0.7762820E-05) number of electron 479.9999994 magnetization augmentation part 17.5249958 magnetization free energy = -0.640217451628E+03 energy without entropy= -0.640217451628E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1825 2 -40.1825 3 -39.4623 4 -39.4623 5 -38.6983 6 -38.6983 7 -42.5046 8 -42.5046 9 -43.4746 10 -43.4746 11 -42.3498 12 -42.3498 13 -97.4401 14 -97.4401 15 -97.6732 16 -97.6732 17 -96.1797 18 -96.1797 19 -97.7000 20 -97.7000 21 -96.3787 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0.016375 1.22712 1.24262 5.34527 -0.011006 0.033784 0.016375 9.31858 6.75374 5.70182 0.026954 0.015642 0.028444 1.25908 2.79726 5.70182 0.026954 -0.015642 0.028444 9.43794 7.74118 11.85072 0.003715 0.025654 -0.002933 1.37844 1.80982 11.85072 0.003715 -0.025654 -0.002933 7.19652 5.19248 6.92865 0.008032 0.015095 0.031848 15.25602 4.35852 6.92865 0.008032 -0.015095 0.031848 7.21043 9.11522 10.36076 0.004376 0.007677 0.003079 15.26993 0.43578 10.36076 0.004376 -0.007677 0.003079 6.74523 4.52285 5.57159 -0.006850 0.041260 0.005265 14.80473 5.02815 5.57159 -0.006850 -0.041260 0.005265 6.67973 0.40523 11.58445 0.007887 -0.008967 -0.001094 14.73923 9.14577 11.58445 0.007887 0.008967 -0.001094 ----------------------------------------------------------------------------------- total drift: 0.142789 -0.000000 -0.010075 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7199691852 eV energy without entropy= -647.7199691852 energy(sigma->0) = -647.71996919 d Force = 0.1995753E-02[ 0.163E-02, 0.236E-02] d Energy = 0.1973429E-02 0.223E-04 d Force =-0.1105397E+02[-0.111E+02,-0.111E+02] d Ewald =-0.1105397E+02 0.767E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001973 1 .order -0.001996 -0.002359 -0.001633 (g-gl).g = 0.186E-01 g.g = 0.159E-01 gl.gl = 0.413E-01 g(Force) = 0.159E-01 g(Stress)= 0.000E+00 ortho =-0.242E-02 gamma = 0.44963 trial = 0.15937 opt step = 0.51777 (harmonic = 0.51777) maximal distance =0.00667177 next E = -647.721827 (d E = -0.00383) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2902935E-02 (-0.1090426E+00) number of electron 479.9999992 magnetization augmentation part 17.5234323 magnetization free energy = -0.640214572772E+03 energy without entropy= -0.640214572772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2268475E-02 (-0.2589795E-02) number of electron 479.9999992 magnetization augmentation part 17.5234491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8499 0.8499 free energy = -0.640216841247E+03 energy without entropy= -0.640216841247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1324036E-03 (-0.4329365E-04) number of electron 479.9999992 magnetization augmentation part 17.5237589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 1.0598 1.8863 free energy = -0.640216708843E+03 energy without entropy= -0.640216708843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.2906950E-04 (-0.3909500E-04) number of electron 479.9999992 magnetization augmentation part 17.5237589 magnetization free energy = -0.640216679774E+03 energy without entropy= -0.640216679774E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1827 2 -40.1827 3 -39.4585 4 -39.4585 5 -38.6990 6 -38.6990 7 -42.5037 8 -42.5037 9 -43.4763 10 -43.4763 11 -42.3489 12 -42.3489 13 -97.4403 14 -97.4403 15 -97.6748 16 -97.6748 17 -96.1818 18 -96.1818 19 -97.7010 20 -97.7010 21 -96.3851 22 -96.3851 23 -97.4275 24 -97.4275 25 -96.4248 26 -96.4248 27 -97.4532 28 -97.4532 29 -97.5450 30 -97.5450 31 -78.7675 32 -78.7675 33 -78.9055 34 -78.9055 35 -78.8605 36 -78.8605 37 -78.4489 38 -78.4489 39 -79.4464 40 -79.4464 41 -78.0339 42 -78.0339 43 -80.1102 44 -80.1102 45 -79.1999 46 -79.1999 47 -79.5811 48 -79.5811 49 -78.2956 50 -78.2956 51 -79.9539 52 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291 3.6462 0.00000 292 3.6542 0.00000 293 3.6571 0.00000 294 3.7021 0.00000 295 3.7509 0.00000 296 3.7974 0.00000 297 3.8201 0.00000 298 3.8421 0.00000 299 3.8786 0.00000 300 3.8989 0.00000 301 3.9704 0.00000 302 3.9784 0.00000 303 4.0554 0.00000 304 4.0726 0.00000 305 4.0733 0.00000 306 4.0784 0.00000 307 4.1027 0.00000 308 4.1116 0.00000 309 4.1470 0.00000 310 4.1502 0.00000 311 4.1647 0.00000 312 4.1926 0.00000 313 4.1991 0.00000 314 4.2354 0.00000 315 4.2800 0.00000 316 4.2897 0.00000 317 4.3547 0.00000 318 4.3599 0.00000 319 4.3804 0.00000 320 4.4035 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.9030 2.00000 2 -32.9030 2.00000 3 -32.1734 2.00000 4 -32.1734 2.00000 5 -31.4173 2.00000 6 -31.4173 2.00000 7 -24.8031 2.00000 8 -24.8030 2.00000 9 -24.5820 2.00000 10 -24.5819 2.00000 11 -24.1616 2.00000 12 -24.1585 2.00000 13 -24.1339 2.00000 14 -24.1304 2.00000 15 -24.1056 2.00000 16 -24.0975 2.00000 17 -23.8825 2.00000 18 -23.8825 2.00000 19 -23.8445 2.00000 20 -23.8434 2.00000 21 -23.8000 2.00000 22 -23.7996 2.00000 23 -23.5766 2.00000 24 -23.5766 2.00000 25 -23.5051 2.00000 26 -23.5051 2.00000 27 -23.3531 2.00000 28 -23.3510 2.00000 29 -23.3294 2.00000 30 -23.3275 2.00000 31 -23.2315 2.00000 32 -23.2313 2.00000 33 -23.0240 2.00000 34 -23.0236 2.00000 35 -22.9668 2.00000 36 -22.9661 2.00000 37 -22.8272 2.00000 38 -22.8271 2.00000 39 -22.7614 2.00000 40 -22.7610 2.00000 41 -22.5650 2.00000 42 -22.5648 2.00000 43 -17.3209 2.00000 44 -17.3181 2.00000 45 -17.2809 2.00000 46 -17.2789 2.00000 47 -17.1796 2.00000 48 -17.1730 2.00000 49 -17.0842 2.00000 50 -17.0644 2.00000 51 -17.0408 2.00000 52 -17.0394 2.00000 53 -17.0179 2.00000 54 -17.0054 2.00000 55 -16.4243 2.00000 56 -16.4242 2.00000 57 -16.3059 2.00000 58 -16.3050 2.00000 59 -16.2399 2.00000 60 -16.2399 2.00000 61 -16.0285 2.00000 62 -16.0264 2.00000 63 -15.9601 2.00000 64 -15.9589 2.00000 65 -15.7904 2.00000 66 -15.7890 2.00000 67 -15.6580 2.00000 68 -15.6575 2.00000 69 -15.6341 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15.25517 4.35746 6.92980 0.012863 -0.008767 0.047059 7.21044 9.11418 10.36078 0.006706 0.013052 -0.006462 15.26994 0.43682 10.36078 0.006706 -0.013052 -0.006462 6.74476 4.52474 5.57384 -0.012437 -0.027612 -0.030500 14.80426 5.02626 5.57384 -0.012437 0.027612 -0.030500 6.68053 0.40511 11.58334 0.002236 0.032224 0.014667 14.74003 9.14589 11.58334 0.002236 -0.032224 0.014667 ----------------------------------------------------------------------------------- total drift: 0.214789 0.000000 0.036693 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7212959242 eV energy without entropy= -647.7212959242 energy(sigma->0) = -647.72129592 d Force = 0.1184403E-02[-0.130E-02, 0.367E-02] d Energy = 0.1326739E-02-0.142E-03 d Force =-0.2485692E+02[-0.249E+02,-0.249E+02] d Ewald =-0.2485692E+02 0.153E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.4744888E-03 (-0.7508389E-02) number of electron 479.9999992 magnetization augmentation part 17.5242917 magnetization free energy = -0.640217183332E+03 energy without entropy= -0.640217183332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1662368E-03 (-0.1819301E-03) number of electron 479.9999992 magnetization augmentation part 17.5243266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7318 0.7318 free energy = -0.640217349569E+03 energy without entropy= -0.640217349569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.1120427E-04 (-0.2096420E-05) number of electron 479.9999992 magnetization augmentation part 17.5243266 magnetization free energy = -0.640217338365E+03 energy without entropy= -0.640217338365E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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----------------------------------------------------------------------------------- total drift: 0.189105 -0.000000 0.024551 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7214061128 eV energy without entropy= -647.7214061128 energy(sigma->0) = -647.72140611 d Force = 0.1556355E-03[-0.300E-04, 0.341E-03] d Energy = 0.1101886E-03 0.454E-04 d Force = 0.6510011E+01[ 0.651E+01, 0.651E+01] d Ewald = 0.6510010E+01 0.103E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1150305E-02 (-0.1864163E-01) number of electron 479.9999994 magnetization augmentation part 17.5239244 magnetization free energy = -0.640218499874E+03 energy without entropy= -0.640218499874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4296843E-03 (-0.4659836E-03) number of electron 479.9999994 magnetization augmentation part 17.5238572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7914 0.7914 free energy = -0.640218929558E+03 energy without entropy= -0.640218929558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.2331136E-04 (-0.5483103E-05) number of electron 479.9999994 magnetization augmentation part 17.5238572 magnetization free energy = -0.640218906247E+03 energy without entropy= -0.640218906247E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1824 2 -40.1824 3 -39.4583 4 -39.4583 5 -38.7001 6 -38.7001 7 -42.5052 8 -42.5052 9 -43.4767 10 -43.4767 11 -42.3500 12 -42.3500 13 -97.4405 14 -97.4405 15 -97.6740 16 -97.6740 17 -96.1826 18 -96.1826 19 -97.7002 20 -97.7002 21 -96.3857 22 -96.3857 23 -97.4274 24 -97.4274 25 -96.4259 26 -96.4259 27 -97.4541 28 -97.4541 29 -97.5468 30 -97.5468 31 -78.7698 32 -78.7698 33 -78.9063 34 -78.9063 35 -78.8575 36 -78.8575 37 -78.4511 38 -78.4511 39 -79.4510 40 -79.4510 41 -78.0338 42 -78.0338 43 -80.1065 44 -80.1065 45 -79.1980 46 -79.1980 47 -79.5835 48 -79.5835 49 -78.2967 50 -78.2967 51 -79.9505 52 -79.9505 53 -78.6388 54 -78.6388 55 -79.2989 56 -79.2989 57 -78.6599 58 -78.6599 59 -79.5221 60 -79.5221 61 -78.2227 62 -78.2227 63 -79.2583 64 -79.2583 65 -78.3511 66 -78.3511 67 -42.2652 68 -42.2652 69 -42.2047 70 -42.2047 71 -42.3827 72 -42.3827 73 -42.4247 74 -42.4247 75 -42.4802 76 -42.4802 77 -41.5075 78 -41.5075 79 -42.3155 80 -42.3155 81 -42.1214 82 -42.1214 83 -41.1693 84 -41.1693 85 -42.8565 86 -42.8565 87 -41.2863 88 -41.2863 89 -43.1812 90 -43.1812 91 -42.8444 92 -42.8444 93 -43.5734 94 -43.5734 95 -43.9586 96 -43.9586 97 -43.0538 98 -43.0538 99 -43.0522 100 -43.0522 101 -41.6706 102 -41.6706 103 -41.5583 104 -41.5583 105 -42.9200 106 -42.9200 107 -42.6907 108 -42.6907 109 -43.9142 110 -43.9142 111 -41.7151 112 -41.7151 113 -43.1229 114 -43.1229 115 -42.2893 116 -42.2893 117 -42.4739 118 -42.4739 119 -42.1597 120 -42.1597 121 -42.4993 122 -42.4993 123 -41.5162 124 -41.5162 125 -42.9415 126 -42.9415 127 -43.0839 128 -43.0839 129 -41.5591 130 -41.5591 131 -42.5175 132 -42.5175 133 -41.9957 134 -41.9957 135 -42.7903 136 -42.7903 137 -41.6541 138 -41.6541 E-fermi : -3.5333 XC(G=0): -3.6727 alpha+bet : -2.6498 Fermi energy: -3.5333368884 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9027 2.00000 2 -32.9027 2.00000 3 -32.1732 2.00000 4 -32.1732 2.00000 5 -31.4184 2.00000 6 -31.4184 2.00000 7 -24.7990 2.00000 8 -24.7989 2.00000 9 -24.5742 2.00000 10 -24.5741 2.00000 11 -24.1685 2.00000 12 -24.1635 2.00000 13 -24.1398 2.00000 14 -24.1366 2.00000 15 -24.1144 2.00000 16 -24.1041 2.00000 17 -23.8857 2.00000 18 -23.8857 2.00000 19 -23.8412 2.00000 20 -23.8397 2.00000 21 -23.8013 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2.00000 221 -4.8805 2.00000 222 -4.8799 2.00000 223 -4.3367 2.00000 224 -4.3346 2.00000 225 -4.3193 2.00000 226 -4.2829 2.00000 227 -4.2061 2.00000 228 -4.1300 2.00000 229 -4.1154 2.00000 230 -4.0988 2.00000 231 -4.0737 2.00000 232 -4.0589 2.00000 233 -4.0324 2.00000 234 -4.0264 2.00000 235 -4.0105 2.00000 236 -3.9378 2.00000 237 -3.8652 2.00000 238 -3.8387 2.00000 239 -3.8086 2.00000 240 -3.8085 2.00000 241 -0.2031 0.00000 242 0.3844 0.00000 243 0.7041 0.00000 244 0.8819 0.00000 245 1.2923 0.00000 246 1.3527 0.00000 247 1.4895 0.00000 248 1.5908 0.00000 249 1.6967 0.00000 250 1.7179 0.00000 251 1.7568 0.00000 252 1.9920 0.00000 253 2.1094 0.00000 254 2.1335 0.00000 255 2.1823 0.00000 256 2.1923 0.00000 257 2.2289 0.00000 258 2.3984 0.00000 259 2.4118 0.00000 260 2.4894 0.00000 261 2.5236 0.00000 262 2.6190 0.00000 263 2.6548 0.00000 264 2.7293 0.00000 265 2.7366 0.00000 266 2.7521 0.00000 267 2.8174 0.00000 268 2.8297 0.00000 269 2.9177 0.00000 270 2.9457 0.00000 271 3.0188 0.00000 272 3.0235 0.00000 273 3.0593 0.00000 274 3.0751 0.00000 275 3.1012 0.00000 276 3.1552 0.00000 277 3.2044 0.00000 278 3.2258 0.00000 279 3.2674 0.00000 280 3.2996 0.00000 281 3.3478 0.00000 282 3.3775 0.00000 283 3.4143 0.00000 284 3.4458 0.00000 285 3.4488 0.00000 286 3.4831 0.00000 287 3.4872 0.00000 288 3.5506 0.00000 289 3.5600 0.00000 290 3.5681 0.00000 291 3.6464 0.00000 292 3.6534 0.00000 293 3.6583 0.00000 294 3.7010 0.00000 295 3.7493 0.00000 296 3.7971 0.00000 297 3.8180 0.00000 298 3.8399 0.00000 299 3.8772 0.00000 300 3.8988 0.00000 301 3.9677 0.00000 302 3.9771 0.00000 303 4.0540 0.00000 304 4.0719 0.00000 305 4.0725 0.00000 306 4.0761 0.00000 307 4.1021 0.00000 308 4.1096 0.00000 309 4.1462 0.00000 310 4.1498 0.00000 311 4.1637 0.00000 312 4.1920 0.00000 313 4.1967 0.00000 314 4.2343 0.00000 315 4.2797 0.00000 316 4.2898 0.00000 317 4.3543 0.00000 318 4.3582 0.00000 319 4.3799 0.00000 320 4.4026 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 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6.80012 8.99770 3.92664 0.011612 0.021473 -0.011847 14.85962 0.55330 3.92664 0.011612 -0.021473 -0.011847 6.78345 5.36131 13.14983 -0.017716 -0.024093 0.023231 14.84295 4.18969 13.14983 -0.017716 0.024093 0.023231 6.11505 8.38956 6.71063 0.012354 -0.010008 0.008252 14.17455 1.16144 6.71063 0.012354 0.010008 0.008252 6.32907 6.34636 10.34666 0.004767 -0.002632 -0.013105 14.38857 3.20464 10.34666 0.004767 0.002632 -0.013105 8.72331 7.52125 5.54385 0.014078 -0.057490 -0.017068 0.66381 2.02975 5.54385 0.014078 0.057490 -0.017068 8.81771 6.96710 11.83006 0.027035 -0.003023 -0.029079 0.75821 2.58390 11.83006 0.027035 0.003023 -0.029079 6.79443 5.39167 6.04252 -0.016415 0.039502 0.017385 14.85393 4.15933 6.04252 -0.016415 -0.039502 0.017385 6.78865 9.02906 11.24441 -0.003274 -0.035510 -0.007352 14.84815 0.52194 11.24441 -0.003274 0.035510 -0.007352 9.53939 6.30112 8.54032 -0.021725 0.007941 0.012556 1.47989 3.24988 8.54032 -0.021725 -0.007941 0.012556 9.54313 7.89166 8.55210 -0.013283 -0.035231 0.010183 1.48363 1.65934 8.55210 -0.013283 0.035231 0.010183 6.70287 3.11954 8.49070 -0.013571 -0.016944 0.000748 14.76237 6.43146 8.49070 -0.013571 0.016944 0.000748 6.70027 1.55239 8.61760 0.009781 0.008268 0.001700 14.75977 7.99861 8.61760 0.009781 -0.008268 0.001700 11.61331 5.26032 6.69839 -0.019794 0.051240 -0.056539 3.55381 4.29068 6.69839 -0.019794 -0.051240 -0.056539 11.70775 9.01610 10.43728 0.002044 0.021336 -0.043149 3.64825 0.53490 10.43728 0.002044 -0.021336 -0.043149 4.06804 5.10485 7.92612 0.033115 -0.007824 0.051669 12.12754 4.44615 7.92612 0.033115 0.007824 0.051669 3.96690 9.26675 9.11775 -0.013137 -0.014369 0.038382 12.02640 0.28425 9.11775 -0.013137 0.014369 0.038382 11.83968 5.62863 10.93366 -0.011297 -0.010873 0.000893 3.78018 3.92237 10.93366 -0.011297 0.010873 0.000893 11.73223 8.87287 6.28183 0.025338 -0.037608 0.028800 3.67273 0.67813 6.28183 0.025338 0.037608 0.028800 5.12247 3.08044 10.90848 0.002571 -0.010895 -0.015734 13.18197 6.47056 10.90848 0.002571 0.010895 -0.015734 5.14935 1.14108 6.57399 -0.030726 -0.031218 0.000013 13.20885 8.40992 6.57399 -0.030726 0.031218 0.000013 0.20067 1.00653 13.84415 -0.038300 0.002676 -0.020656 8.26017 8.54447 13.84415 -0.038300 -0.002676 -0.020656 0.19718 3.92092 3.70480 0.045392 0.001865 0.017724 8.25668 5.63008 3.70480 0.045392 -0.001865 0.017724 6.85744 5.45369 3.05890 0.024675 -0.030723 0.029020 14.91694 4.09731 3.05890 0.024675 0.030723 0.029020 6.81185 9.03817 14.13651 0.007631 0.015568 -0.013282 14.87135 0.51283 14.13651 0.007631 -0.015568 -0.013282 12.25220 3.42037 4.69879 0.001321 -0.036344 -0.010925 4.19270 6.13063 4.69879 0.001321 0.036344 -0.010925 12.26043 1.39222 12.57521 0.013162 -0.001184 0.004408 4.20093 8.15878 12.57521 0.013162 0.001184 0.004408 4.19094 6.57899 12.66228 -0.007710 -0.013081 -0.004472 12.25044 2.97201 12.66228 -0.007710 0.013081 -0.004472 4.16385 7.67277 4.41576 -0.004063 -0.034137 0.009409 12.22335 1.87823 4.41576 -0.004063 0.034137 0.009409 6.29273 5.28876 13.98362 -0.017259 0.004886 -0.008084 14.35223 4.26224 13.98362 -0.017259 -0.004886 -0.008084 7.39885 8.90705 3.16697 0.025049 -0.044579 -0.041401 15.45835 0.64395 3.16697 0.025049 0.044579 -0.041401 6.78553 4.44536 12.75720 -0.003039 -0.004161 -0.002578 14.84503 5.10564 12.75720 -0.003039 0.004161 -0.002578 6.89436 0.39544 4.20668 -0.035706 0.033770 0.052183 14.95386 9.15556 4.20668 -0.035706 -0.033770 0.052183 5.48803 6.47955 9.86122 -0.001533 0.009456 -0.006347 13.54753 3.07145 9.86122 -0.001533 -0.009456 -0.006347 5.38262 8.01858 7.27922 0.005175 -0.016312 -0.000816 13.44212 1.53242 7.27922 0.005175 0.016312 -0.000816 6.89331 5.72775 9.82910 0.000899 -0.001293 -0.009372 14.95281 3.82325 9.82910 0.000899 0.001293 -0.009372 6.82069 8.72421 7.33118 0.011586 0.000477 -0.001749 14.88019 0.82679 7.33118 0.011586 -0.000477 -0.001749 9.36495 6.17736 12.07315 0.004931 -0.031007 0.008278 1.30545 3.37364 12.07315 0.004931 0.031007 0.008278 9.28624 8.30967 5.34814 0.001009 -0.004862 0.008690 1.22674 1.24133 5.34814 0.001009 0.004862 0.008690 9.31816 6.75509 5.70584 -0.023924 0.078578 0.014024 1.25866 2.79591 5.70584 -0.023924 -0.078578 0.014024 9.43874 7.74098 11.85007 -0.002519 0.009293 -0.000945 1.37924 1.81002 11.85007 -0.002519 -0.009293 -0.000945 7.19567 5.19378 6.93039 0.004238 0.012194 0.027357 15.25517 4.35722 6.93039 0.004238 -0.012194 0.027357 7.21050 9.11417 10.36074 0.006967 0.011046 -0.006283 15.27000 0.43683 10.36074 0.006967 -0.011046 -0.006283 6.74458 4.52488 5.57392 -0.011695 -0.022431 -0.026112 14.80408 5.02612 5.57392 -0.011695 0.022431 -0.026112 6.68068 0.40531 11.58330 0.004025 0.013135 0.009537 14.74018 9.14569 11.58330 0.004025 -0.013135 0.009537 ----------------------------------------------------------------------------------- total drift: 0.169816 -0.000000 -0.025861 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7239344348 eV energy without entropy= -647.7239344348 energy(sigma->0) = -647.72393443 d Force = 0.2515011E-02[ 0.232E-02, 0.271E-02] d Energy = 0.2528322E-02-0.133E-04 d Force =-0.1018768E+02[-0.102E+02,-0.102E+02] d Ewald =-0.1018768E+02-0.122E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002528 1 .order -0.002515 -0.002708 -0.002322 (g-gl).g = 0.105E-01 g.g = 0.125E-01 gl.gl = 0.159E-01 g(Force) = 0.125E-01 g(Stress)= 0.000E+00 ortho = 0.319E-03 gamma = 0.66100 trial = 0.21228 opt step = 0.84912 (harmonic = 1.48729) maximal distance =0.00858013 next E = -647.730894 (d E = -0.00949) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1402492E-02 (-0.1634788E+00) number of electron 479.9999999 magnetization augmentation part 17.5236405 magnetization free energy = -0.640217527066E+03 energy without entropy= -0.640217527066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3504752E-02 (-0.3868763E-02) number of electron 479.9999999 magnetization augmentation part 17.5233809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8294 0.8294 free energy = -0.640221031819E+03 energy without entropy= -0.640221031819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1639614E-03 (-0.5872532E-04) number of electron 479.9999999 magnetization augmentation part 17.5236825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5530 1.0259 2.0801 free energy = -0.640220867857E+03 energy without entropy= -0.640220867857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.2865345E-04 (-0.7351793E-04) number of electron 479.9999999 magnetization augmentation part 17.5236825 magnetization free energy = -0.640220839204E+03 energy without entropy= -0.640220839204E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1816 2 -40.1816 3 -39.4531 4 -39.4531 5 -38.7030 6 -38.7030 7 -42.5117 8 -42.5117 9 -43.4780 10 -43.4780 11 -42.3520 12 -42.3520 13 -97.4396 14 -97.4396 15 -97.6705 16 -97.6705 17 -96.1838 18 -96.1838 19 -97.6969 20 -97.6969 21 -96.3896 22 -96.3896 23 -97.4235 24 -97.4235 25 -96.4297 26 -96.4297 27 -97.4578 28 -97.4578 29 -97.5508 30 -97.5508 31 -78.7797 32 -78.7797 33 -78.9045 34 -78.9045 35 -78.8500 36 -78.8500 37 -78.4633 38 -78.4633 39 -79.4622 40 -79.4622 41 -78.0285 42 -78.0285 43 -80.1073 44 -80.1073 45 -79.2035 46 -79.2035 47 -79.5840 48 -79.5840 49 -78.2982 50 -78.2982 51 -79.9465 52 -79.9465 53 -78.6429 54 -78.6429 55 -79.2997 56 -79.2997 57 -78.6594 58 -78.6594 59 -79.5261 60 -79.5261 61 -78.2250 62 -78.2250 63 -79.2586 64 -79.2586 65 -78.3530 66 -78.3530 67 -42.2686 68 -42.2686 69 -42.2159 70 -42.2159 71 -42.3846 72 -42.3846 73 -42.4246 74 -42.4246 75 -42.4765 76 -42.4765 77 -41.5202 78 -41.5202 79 -42.2979 80 -42.2979 81 -42.1390 82 -42.1390 83 -41.1666 84 -41.1666 85 -42.8810 86 -42.8810 87 -41.2720 88 -41.2720 89 -43.1896 90 -43.1896 91 -42.8546 92 -42.8546 93 -43.5691 94 -43.5691 95 -43.9490 96 -43.9490 97 -43.0537 98 -43.0537 99 -43.0545 100 -43.0545 101 -41.6738 102 -41.6738 103 -41.5570 104 -41.5570 105 -42.9264 106 -42.9264 107 -42.6942 108 -42.6942 109 -43.8813 110 -43.8813 111 -41.7200 112 -41.7200 113 -43.1243 114 -43.1243 115 -42.2884 116 -42.2884 117 -42.4826 118 -42.4826 119 -42.1531 120 -42.1531 121 -42.4936 122 -42.4936 123 -41.5209 124 -41.5209 125 -42.9438 126 -42.9438 127 -43.1076 128 -43.1076 129 -41.5574 130 -41.5574 131 -42.5057 132 -42.5057 133 -42.0023 134 -42.0023 135 -42.8045 136 -42.8045 137 -41.6485 138 -41.6485 E-fermi : -3.5332 XC(G=0): -3.6710 alpha+bet : -2.6498 Fermi energy: -3.5331580447 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9018 2.00000 2 -32.9018 2.00000 3 -32.1683 2.00000 4 -32.1683 2.00000 5 -31.4212 2.00000 6 -31.4212 2.00000 7 -24.7966 2.00000 8 -24.7965 2.00000 9 -24.5590 2.00000 10 -24.5589 2.00000 11 -24.1766 2.00000 12 -24.1698 2.00000 13 -24.1511 2.00000 14 -24.1511 2.00000 15 -24.1260 2.00000 16 -24.1173 2.00000 17 -23.8927 2.00000 18 -23.8927 2.00000 19 -23.8422 2.00000 20 -23.8408 2.00000 21 -23.8018 2.00000 22 -23.8014 2.00000 23 -23.5743 2.00000 24 -23.5725 2.00000 25 -23.5013 2.00000 26 -23.4988 2.00000 27 -23.3589 2.00000 28 -23.3589 2.00000 29 -23.3284 2.00000 30 -23.3279 2.00000 31 -23.2320 2.00000 32 -23.2320 2.00000 33 -23.0436 2.00000 34 -23.0431 2.00000 35 -22.9676 2.00000 36 -22.9673 2.00000 37 -22.8299 2.00000 38 -22.8284 2.00000 39 -22.7613 2.00000 40 -22.7602 2.00000 41 -22.5540 2.00000 42 -22.5537 2.00000 43 -17.3250 2.00000 44 -17.3236 2.00000 45 -17.2729 2.00000 46 -17.2629 2.00000 47 -17.1834 2.00000 48 -17.1822 2.00000 49 -17.0839 2.00000 50 -17.0666 2.00000 51 -17.0500 2.00000 52 -17.0323 2.00000 53 -17.0165 2.00000 54 -17.0016 2.00000 55 -16.4235 2.00000 56 -16.4227 2.00000 57 -16.3057 2.00000 58 -16.3054 2.00000 59 -16.2401 2.00000 60 -16.2350 2.00000 61 -16.0324 2.00000 62 -16.0314 2.00000 63 -15.9679 2.00000 64 -15.9658 2.00000 65 -15.7900 2.00000 66 -15.7888 2.00000 67 -15.6541 2.00000 68 -15.6520 2.00000 69 -15.6279 2.00000 70 -15.6276 2.00000 71 -15.6030 2.00000 72 -15.6007 2.00000 73 -14.8997 2.00000 74 -14.8989 2.00000 75 -14.8724 2.00000 76 -14.8716 2.00000 77 -14.8348 2.00000 78 -14.8347 2.00000 79 -12.5222 2.00000 80 -12.5126 2.00000 81 -12.3163 2.00000 82 -12.3156 2.00000 83 -12.1013 2.00000 84 -12.1005 2.00000 85 -12.0086 2.00000 86 -11.9951 2.00000 87 -11.9452 2.00000 88 -11.9144 2.00000 89 -11.6946 2.00000 90 -11.6915 2.00000 91 -11.6706 2.00000 92 -11.6615 2.00000 93 -11.6585 2.00000 94 -11.6551 2.00000 95 -11.4827 2.00000 96 -11.4812 2.00000 97 -11.3509 2.00000 98 -11.3161 2.00000 99 -11.3040 2.00000 100 -11.2986 2.00000 101 -11.2231 2.00000 102 -11.1953 2.00000 103 -11.1012 2.00000 104 -11.0979 2.00000 105 -10.9220 2.00000 106 -10.9193 2.00000 107 -10.8817 2.00000 108 -10.8554 2.00000 109 -10.7593 2.00000 110 -10.6516 2.00000 111 -10.5426 2.00000 112 -10.4695 2.00000 113 -10.3813 2.00000 114 -10.3800 2.00000 115 -10.2688 2.00000 116 -10.2331 2.00000 117 -9.5879 2.00000 118 -9.5309 2.00000 119 -9.3128 2.00000 120 -9.3037 2.00000 121 -9.2824 2.00000 122 -9.2563 2.00000 123 -9.2500 2.00000 124 -9.1803 2.00000 125 -9.1763 2.00000 126 -9.1351 2.00000 127 -8.8055 2.00000 128 -8.7275 2.00000 129 -8.7087 2.00000 130 -8.7069 2.00000 131 -8.6441 2.00000 132 -8.5262 2.00000 133 -8.4897 2.00000 134 -8.4681 2.00000 135 -8.4258 2.00000 136 -8.4008 2.00000 137 -8.3995 2.00000 138 -8.3550 2.00000 139 -8.2046 2.00000 140 -8.2039 2.00000 141 -8.1116 2.00000 142 -8.0230 2.00000 143 -7.9569 2.00000 144 -7.8796 2.00000 145 -7.8649 2.00000 146 -7.8527 2.00000 147 -7.7959 2.00000 148 -7.7955 2.00000 149 -7.6773 2.00000 150 -7.5417 2.00000 151 -7.1751 2.00000 152 -7.1634 2.00000 153 -6.8941 2.00000 154 -6.8843 2.00000 155 -6.6615 2.00000 156 -6.6407 2.00000 157 -6.5592 2.00000 158 -6.5293 2.00000 159 -6.5031 2.00000 160 -6.5027 2.00000 161 -6.3225 2.00000 162 -6.3128 2.00000 163 -6.2520 2.00000 164 -6.1889 2.00000 165 -6.1824 2.00000 166 -6.1734 2.00000 167 -6.0603 2.00000 168 -6.0449 2.00000 169 -5.8879 2.00000 170 -5.8833 2.00000 171 -5.7914 2.00000 172 -5.7892 2.00000 173 -5.7448 2.00000 174 -5.7069 2.00000 175 -5.6532 2.00000 176 -5.6016 2.00000 177 -5.5918 2.00000 178 -5.5745 2.00000 179 -5.5388 2.00000 180 -5.5249 2.00000 181 -5.5086 2.00000 182 -5.4981 2.00000 183 -5.4680 2.00000 184 -5.4622 2.00000 185 -5.4452 2.00000 186 -5.4398 2.00000 187 -5.4275 2.00000 188 -5.4051 2.00000 189 -5.3838 2.00000 190 -5.3797 2.00000 191 -5.3607 2.00000 192 -5.3566 2.00000 193 -5.3268 2.00000 194 -5.3077 2.00000 195 -5.3071 2.00000 196 -5.3023 2.00000 197 -5.2715 2.00000 198 -5.2651 2.00000 199 -5.2586 2.00000 200 -5.2512 2.00000 201 -5.2198 2.00000 202 -5.2028 2.00000 203 -5.1975 2.00000 204 -5.1762 2.00000 205 -5.1608 2.00000 206 -5.1503 2.00000 207 -5.1348 2.00000 208 -5.1272 2.00000 209 -5.1059 2.00000 210 -5.0837 2.00000 211 -5.0772 2.00000 212 -5.0687 2.00000 213 -5.0495 2.00000 214 -5.0429 2.00000 215 -5.0351 2.00000 216 -5.0292 2.00000 217 -4.9924 2.00000 218 -4.9873 2.00000 219 -4.9682 2.00000 220 -4.9535 2.00000 221 -4.8812 2.00000 222 -4.8805 2.00000 223 -4.3399 2.00000 224 -4.3378 2.00000 225 -4.3225 2.00000 226 -4.2859 2.00000 227 -4.2090 2.00000 228 -4.1334 2.00000 229 -4.1187 2.00000 230 -4.1022 2.00000 231 -4.0775 2.00000 232 -4.0616 2.00000 233 -4.0345 2.00000 234 -4.0282 2.00000 235 -4.0140 2.00000 236 -3.9411 2.00000 237 -3.8665 2.00000 238 -3.8400 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2.26847 3.87393 -0.009599 -0.004704 0.038895 12.08612 7.28253 3.87393 -0.009599 0.004704 0.038895 1.22439 7.13611 6.52318 -0.009635 -0.008764 -0.000494 9.28389 2.41489 6.52318 -0.009635 0.008764 -0.000494 1.43094 7.21537 10.75203 0.008471 -0.002653 -0.015577 9.49044 2.33563 10.75203 0.008471 0.002653 -0.015577 4.07937 2.42834 8.59114 0.001530 0.038346 -0.037505 12.13887 7.12266 8.59114 0.001530 -0.038346 -0.037505 6.72363 7.23200 5.13040 -0.005678 0.011788 -0.027707 14.78313 2.31900 5.13040 -0.005678 -0.011788 -0.027707 6.78552 7.18286 12.15833 -0.019512 0.033345 0.034973 14.84502 2.36814 12.15833 -0.019512 -0.033345 0.034973 11.88880 2.34695 8.40838 0.003776 0.005491 -0.001132 3.82930 7.20405 8.40838 0.003776 -0.005491 -0.001132 2.59048 9.23415 4.62946 -0.014270 -0.000742 0.003485 10.64998 0.31685 4.62946 -0.014270 0.000742 0.003485 2.76327 4.98932 12.34596 -0.002826 -0.002811 -0.005877 10.82277 4.56168 12.34596 -0.002826 0.002811 -0.005877 2.42329 4.65604 4.82734 -0.010202 0.005525 0.004133 10.48279 4.89496 4.82734 -0.010202 -0.005525 0.004133 2.64158 0.12227 12.20849 -0.004404 0.005188 0.007778 10.70108 9.42873 12.20849 -0.004404 -0.005188 0.007778 6.93625 2.61876 4.37969 0.000865 0.006847 -0.001052 14.99575 6.93224 4.37969 0.000865 -0.006847 -0.001052 6.70869 2.44177 12.09386 -0.007700 0.003518 0.005703 14.76819 7.10923 12.09386 -0.007700 -0.003518 0.005703 0.22545 9.44546 8.52377 0.004043 0.000073 -0.011174 8.28495 0.10554 8.52377 0.004043 -0.000073 -0.011174 0.19362 4.98474 8.61658 0.002388 -0.001646 0.002550 8.25312 4.56626 8.61658 0.002388 0.001646 0.002550 2.03859 2.45507 8.37257 -0.016076 -0.000903 0.013366 10.09809 7.09593 8.37257 -0.016076 0.000903 0.013366 6.15516 2.31545 8.31052 -0.005530 -0.013363 0.008324 14.21466 7.23555 8.31052 -0.005530 0.013363 0.008324 4.09501 4.20821 7.51242 0.027694 0.036212 0.071022 12.15451 5.34279 7.51242 0.027694 -0.036212 0.071022 4.02608 0.61368 9.51360 0.020113 0.028180 0.028799 12.08558 8.93732 9.51360 0.020113 -0.028180 0.028799 4.21604 1.42520 6.63469 0.030897 0.012226 0.005092 12.27554 8.12580 6.63469 0.030897 -0.012226 0.005092 4.37989 3.40498 10.32530 0.045131 -0.021801 0.020716 12.43939 6.14602 10.32530 0.045131 0.021801 0.020716 7.46867 6.12975 3.40964 -0.051744 0.021262 -0.073596 15.52817 3.42125 3.40964 -0.051744 -0.021262 -0.073596 7.33997 8.24075 13.95272 -0.013854 -0.013883 0.027881 15.39947 1.31025 13.95272 -0.013854 0.013883 0.027881 4.77617 6.89769 4.48123 -0.011000 -0.001593 0.004657 12.83567 2.65331 4.48123 -0.011000 0.001593 0.004657 4.78967 7.37165 12.69836 -0.013105 0.008013 -0.009742 12.84917 2.17935 12.69836 -0.013105 -0.008013 -0.009742 6.80153 8.99836 3.92559 0.070467 -0.032571 -0.095322 14.86103 0.55264 3.92559 0.070467 0.032571 -0.095322 6.78216 5.36123 13.15117 0.006780 -0.008881 -0.006009 14.84166 4.18977 13.15117 0.006780 0.008881 -0.006009 6.11390 8.39043 6.70951 0.056202 0.008905 0.021203 14.17340 1.16057 6.70951 0.056202 -0.008905 0.021203 6.32866 6.34692 10.34614 0.028508 -0.015398 -0.019071 14.38816 3.20408 10.34614 0.028508 0.015398 -0.019071 8.72249 7.52244 5.54575 -0.006136 -0.018158 -0.035535 0.66299 2.02856 5.54575 -0.006136 0.018158 -0.035535 8.81906 6.96643 11.82830 -0.008654 0.009546 -0.028468 0.75956 2.58457 11.82830 -0.008654 -0.009546 -0.028468 6.79222 5.39261 6.04424 0.018866 0.069280 0.088204 14.85172 4.15839 6.04424 0.018866 -0.069280 0.088204 6.78848 9.02842 11.24395 0.000145 0.010920 -0.000172 14.84798 0.52258 11.24395 0.000145 -0.010920 -0.000172 9.53882 6.30135 8.54120 0.000940 0.017140 0.006509 1.47932 3.24965 8.54120 0.000940 -0.017140 0.006509 9.54162 7.89052 8.55249 -0.011224 -0.017331 0.009194 1.48212 1.66048 8.55249 -0.011224 0.017331 0.009194 6.70184 3.11903 8.49103 -0.012387 -0.006861 0.001000 14.76134 6.43197 8.49103 -0.012387 0.006861 0.001000 6.70098 1.55261 8.61727 0.007202 0.004699 0.000541 14.76048 7.99839 8.61727 0.007202 -0.004699 0.000541 11.61227 5.26112 6.69653 -0.038790 0.026045 -0.076095 3.55277 4.28988 6.69653 -0.038790 -0.026045 -0.076095 11.70679 9.01672 10.43708 -0.001369 0.012288 -0.028926 3.64729 0.53428 10.43708 -0.001369 -0.012288 -0.028926 4.06905 5.10457 7.92713 0.020829 -0.041014 0.013934 12.12855 4.44643 7.92713 0.020829 0.041014 0.013934 3.96604 9.26669 9.11948 -0.010684 -0.040007 0.018307 12.02554 0.28431 9.11948 -0.010684 0.040007 0.018307 11.83876 5.62795 10.93326 -0.012782 -0.015896 0.013026 3.77926 3.92305 10.93326 -0.012782 0.015896 0.013026 11.73052 8.87213 6.28340 -0.013074 0.007922 0.006414 3.67102 0.67887 6.28340 -0.013074 -0.007922 0.006414 5.12276 3.07941 10.90692 -0.040825 0.013126 -0.036905 13.18226 6.47159 10.90692 -0.040825 -0.013126 -0.036905 5.14761 1.13465 6.57464 -0.022078 -0.026595 0.000845 13.20711 8.41635 6.57464 -0.022078 0.026595 0.000845 0.20209 1.00383 13.83993 0.016615 -0.012989 -0.027772 8.26159 8.54717 13.83993 0.016615 0.012989 -0.027772 0.20131 3.92044 3.70795 0.066248 0.005888 0.025905 8.26081 5.63056 3.70795 0.066248 -0.005888 0.025905 6.86288 5.44912 3.06270 0.044254 -0.000930 0.039708 14.92238 4.10188 3.06270 0.044254 0.000930 0.039708 6.81443 9.04047 14.13387 0.012727 0.005139 -0.015946 14.87393 0.51053 14.13387 0.012727 -0.005139 -0.015946 12.25278 3.41907 4.69778 0.010940 -0.028226 -0.010187 4.19328 6.13193 4.69778 0.010940 0.028226 -0.010187 12.26076 1.39199 12.57604 0.016542 0.002376 0.001869 4.20126 8.15901 12.57604 0.016542 -0.002376 0.001869 4.19041 6.57911 12.66156 -0.005982 -0.014335 -0.007354 12.24991 2.97189 12.66156 -0.005982 0.014335 -0.007354 4.16302 7.67177 4.41531 -0.009297 -0.003932 0.004978 12.22252 1.87923 4.41531 -0.009297 0.003932 0.004978 6.28932 5.28897 13.98342 -0.024527 -0.002251 -0.000760 14.34882 4.26203 13.98342 -0.024527 0.002251 -0.000760 7.40404 8.90564 3.16622 -0.044217 -0.014256 0.053219 15.46354 0.64536 3.16622 -0.044217 0.014256 0.053219 6.78505 4.44610 12.75676 -0.007047 -0.004176 0.006845 14.84455 5.10490 12.75676 -0.007047 0.004176 0.006845 6.89293 0.39544 4.20695 -0.019054 0.050400 0.040782 14.95243 9.15556 4.20695 -0.019054 -0.050400 0.040782 5.48747 6.48084 9.86119 0.002137 0.001803 -0.012847 13.54697 3.07016 9.86119 0.002137 -0.001803 -0.012847 5.38257 8.01830 7.27787 -0.008968 -0.022807 0.011888 13.44207 1.53270 7.27787 -0.008968 0.022807 0.011888 6.89432 5.72758 9.82975 -0.026002 0.016412 -0.002555 14.95382 3.82342 9.82975 -0.026002 -0.016412 -0.002555 6.82102 8.72422 7.33027 -0.013066 -0.008967 -0.020521 14.88052 0.82678 7.33027 -0.013066 0.008967 -0.020521 9.36359 6.17556 12.07298 0.019832 -0.023218 0.007420 1.30409 3.37544 12.07298 0.019832 0.023218 0.007420 9.28590 8.31091 5.35130 -0.005098 0.001413 0.005708 1.22640 1.24009 5.35130 -0.005098 -0.001413 0.005708 9.31700 6.75843 5.71023 0.009733 0.025378 0.024753 1.25750 2.79257 5.71023 0.009733 -0.025378 0.024753 9.43948 7.74107 11.84935 0.000663 -0.008030 0.002463 1.37998 1.80993 11.84935 0.000663 0.008030 0.002463 7.19502 5.19534 6.93307 -0.017844 0.017195 -0.021006 15.25452 4.35566 6.93307 -0.017844 -0.017195 -0.021006 7.21070 9.11331 10.36062 0.009087 0.008732 -0.014544 15.27020 0.43769 10.36062 0.009087 -0.008732 -0.014544 6.74367 4.52677 5.57591 -0.013971 -0.061548 -0.042745 14.80317 5.02423 5.57591 -0.013971 0.061548 -0.042745 6.68174 0.40584 11.58233 0.004584 -0.013025 0.004509 14.74124 9.14516 11.58233 0.004584 0.013025 0.004509 ----------------------------------------------------------------------------------- total drift: 0.182813 -0.000000 0.032141 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7287311197 eV energy without entropy= -647.7287311197 energy(sigma->0) = -647.72873112 d Force = 0.4554230E-02[ 0.214E-02, 0.697E-02] d Energy = 0.4796685E-02-0.242E-03 d Force =-0.3054520E+02[-0.305E+02,-0.306E+02] d Ewald =-0.3054520E+02-0.533E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1140851E-02 (-0.3294378E-01) number of electron 480.0000000 magnetization augmentation part 17.5238550 magnetization free energy = -0.640219727006E+03 energy without entropy= -0.640219727006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7272033E-03 (-0.8190161E-03) number of electron 480.0000000 magnetization augmentation part 17.5236111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8659 0.8659 free energy = -0.640220454209E+03 energy without entropy= -0.640220454209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) : 0.2683281E-04 (-0.1210786E-04) number of electron 480.0000000 magnetization augmentation part 17.5236111 magnetization free energy = -0.640220427377E+03 energy without entropy= -0.640220427377E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1810 2 -40.1810 3 -39.4521 4 -39.4521 5 -38.7043 6 -38.7043 7 -42.5140 8 -42.5140 9 -43.4786 10 -43.4786 11 -42.3528 12 -42.3528 13 -97.4400 14 -97.4400 15 -97.6698 16 -97.6698 17 -96.1846 18 -96.1846 19 -97.6963 20 -97.6963 21 -96.3921 22 -96.3921 23 -97.4221 24 -97.4221 25 -96.4307 26 -96.4307 27 -97.4597 28 -97.4597 29 -97.5529 30 -97.5529 31 -78.7869 32 -78.7869 33 -78.9046 34 -78.9046 35 -78.8394 36 -78.8394 37 -78.4700 38 -78.4700 39 -79.4667 40 -79.4667 41 -78.0257 42 -78.0257 43 -80.1041 44 -80.1041 45 -79.1989 46 -79.1989 47 -79.5867 48 -79.5867 49 -78.2992 50 -78.2992 51 -79.9422 52 -79.9422 53 -78.6415 54 -78.6415 55 -79.3042 56 -79.3042 57 -78.6589 58 -78.6589 59 -79.5321 60 -79.5321 61 -78.2238 62 -78.2238 63 -79.2607 64 -79.2607 65 -78.3563 66 -78.3563 67 -42.2687 68 -42.2687 69 -42.2210 70 -42.2210 71 -42.3858 72 -42.3858 73 -42.4254 74 -42.4254 75 -42.4800 76 -42.4800 77 -41.5257 78 -41.5257 79 -42.2893 80 -42.2893 81 -42.1462 82 -42.1462 83 -41.1683 84 -41.1683 85 -42.8933 86 -42.8933 87 -41.2632 88 -41.2632 89 -43.1934 90 -43.1934 91 -42.8651 92 -42.8651 93 -43.5734 94 -43.5734 95 -43.9401 96 -43.9401 97 -43.0521 98 -43.0521 99 -43.0535 100 -43.0535 101 -41.6746 102 -41.6746 103 -41.5575 104 -41.5575 105 -42.9304 106 -42.9304 107 -42.6982 108 -42.6982 109 -43.8675 110 -43.8675 111 -41.7204 112 -41.7204 113 -43.1251 114 -43.1251 115 -42.2891 116 -42.2891 117 -42.4868 118 -42.4868 119 -42.1494 120 -42.1494 121 -42.4899 122 -42.4899 123 -41.5232 124 -41.5232 125 -42.9457 126 -42.9457 127 -43.1178 128 -43.1178 129 -41.5571 130 -41.5571 131 -42.4997 132 -42.4997 133 -42.0054 134 -42.0054 135 -42.8097 136 -42.8097 137 -41.6454 138 -41.6454 E-fermi : -3.5334 XC(G=0): -3.6719 alpha+bet : -2.6498 Fermi energy: -3.5334246591 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9012 2.00000 2 -32.9012 2.00000 3 -32.1673 2.00000 4 -32.1673 2.00000 5 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-.137E-02 -.205E-03 0.106E+02 -.691E+02 -.118E+03 -.115E+02 0.762E+02 0.121E+03 0.911E+00 -.705E+01 -.267E+01 0.989E-04 -.338E-03 -.410E-03 0.106E+02 0.691E+02 -.118E+03 -.115E+02 -.762E+02 0.121E+03 0.911E+00 0.705E+01 -.267E+01 0.989E-04 0.338E-03 -.410E-03 ----------------------------------------------------------------------------------------------- -.253E+02 -.307E-10 -.693E+02 -.375E-12 -.185E-12 -.497E-12 0.255E+02 0.000E+00 0.688E+02 -.232E-01 -.167E-11 0.439E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02701 2.26801 3.87505 -0.011592 -0.005380 0.037587 12.08651 7.28299 3.87505 -0.011592 0.005380 0.037587 1.22434 7.13566 6.52293 -0.010946 -0.010609 0.001744 9.28384 2.41534 6.52293 -0.010946 0.010609 0.001744 1.43099 7.21571 10.75122 0.006118 -0.003657 -0.013233 9.49049 2.33529 10.75122 0.006118 0.003657 -0.013233 4.07855 2.42698 8.59082 0.009481 0.055444 -0.036193 12.13805 7.12402 8.59082 0.009481 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8.52288 0.003807 0.001008 -0.010831 8.28513 0.10574 8.52288 0.003807 -0.001008 -0.010831 0.19335 4.98551 8.61744 0.002366 -0.004356 0.002931 8.25285 4.56549 8.61744 0.002366 0.004356 0.002931 2.03871 2.45494 8.37277 -0.031779 0.008487 0.014776 10.09821 7.09606 8.37277 -0.031779 -0.008487 0.014776 6.15492 2.31523 8.31061 -0.010621 -0.019762 0.009828 14.21442 7.23577 8.31061 -0.010621 0.019762 0.009828 4.09478 4.20849 7.51107 0.041095 0.029480 0.085584 12.15428 5.34251 7.51107 0.041095 -0.029480 0.085584 4.02576 0.61365 9.51369 0.026640 0.027096 0.030073 12.08526 8.93735 9.51369 0.026640 -0.027096 0.030073 4.21601 1.42484 6.63391 0.044471 0.024392 0.016740 12.27551 8.12616 6.63391 0.044471 -0.024392 0.016740 4.37937 3.40554 10.32506 0.059845 -0.032601 0.015645 12.43887 6.14546 10.32506 0.059845 0.032601 0.015645 7.47042 6.12925 3.41054 -0.055871 0.008259 -0.076718 15.52992 3.42175 3.41054 -0.055871 -0.008259 -0.076718 7.34129 8.24181 13.95144 -0.026153 -0.008859 0.020415 15.40079 1.30919 13.95144 -0.026153 0.008859 0.020415 4.77657 6.89814 4.48061 -0.011232 -0.005646 -0.000535 12.83607 2.65286 4.48061 -0.011232 0.005646 -0.000535 4.78982 7.37148 12.69709 -0.014437 0.007454 -0.014377 12.84932 2.17952 12.69709 -0.014437 -0.007454 -0.014377 6.80215 8.99865 3.92513 0.097629 -0.057898 -0.133143 14.86165 0.55235 3.92513 0.097629 0.057898 -0.133143 6.78159 5.36120 13.15177 0.008674 -0.003617 -0.010808 14.84109 4.18980 13.15177 0.008674 0.003617 -0.010808 6.11338 8.39081 6.70901 0.067742 0.012987 0.020729 14.17288 1.16019 6.70901 0.067742 -0.012987 0.020729 6.32847 6.34717 10.34591 0.037080 -0.017514 -0.019572 14.38797 3.20383 10.34591 0.037080 0.017514 -0.019572 8.72212 7.52297 5.54660 -0.018327 0.009527 -0.029520 0.66262 2.02803 5.54660 -0.018327 -0.009527 -0.029520 8.81965 6.96614 11.82751 -0.017083 0.008179 -0.037208 0.76015 2.58486 11.82751 -0.017083 -0.008179 -0.037208 6.79124 5.39303 6.04500 0.022967 0.081840 0.122834 14.85074 4.15797 6.04500 0.022967 -0.081840 0.122834 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6.82116 8.72422 7.32987 -0.024289 -0.012996 -0.028287 14.88066 0.82678 7.32987 -0.024289 0.012996 -0.028287 9.36298 6.17476 12.07290 0.026784 -0.019627 0.007920 1.30348 3.37624 12.07290 0.026784 0.019627 0.007920 9.28575 8.31146 5.35271 -0.009273 0.002592 0.005505 1.22625 1.23954 5.35271 -0.009273 -0.002592 0.005505 9.31648 6.75992 5.71218 0.023199 0.003300 0.030194 1.25698 2.79108 5.71218 0.023199 -0.003300 0.030194 9.43982 7.74111 11.84902 0.002574 -0.015587 0.004704 1.38032 1.80989 11.84902 0.002574 0.015587 0.004704 7.19473 5.19603 6.93427 -0.027958 0.019523 -0.041931 15.25423 4.35497 6.93427 -0.027958 -0.019523 -0.041931 7.21079 9.11293 10.36057 0.009751 0.007529 -0.016839 15.27029 0.43807 10.36057 0.009751 -0.007529 -0.016839 6.74327 4.52761 5.57680 -0.015139 -0.078737 -0.049255 14.80277 5.02339 5.57680 -0.015139 0.078737 -0.049255 6.68221 0.40607 11.58189 0.004529 -0.024344 0.003358 14.74171 9.14493 11.58189 0.004529 0.024344 0.003358 ----------------------------------------------------------------------------------- total drift: 0.200579 -0.000000 -0.070980 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7295836563 eV energy without entropy= -647.7295836563 energy(sigma->0) = -647.72958366 d Force = 0.7521019E-03[ 0.552E-03, 0.953E-03] d Energy = 0.8525366E-03-0.100E-03 d Force =-0.1356806E+02[-0.136E+02,-0.136E+02] d Ewald =-0.1356806E+02-0.970E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1306385E-02 (-0.2251223E-01) number of electron 479.9999999 magnetization augmentation part 17.5237994 magnetization free energy = -0.640221760594E+03 energy without entropy= -0.640221760594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4590420E-03 (-0.5300753E-03) number of electron 479.9999999 magnetization augmentation part 17.5236040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8596 0.8596 free energy = -0.640222219636E+03 energy without entropy= -0.640222219636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.2304841E-04 (-0.8152372E-05) number of electron 479.9999999 magnetization augmentation part 17.5236040 magnetization free energy = -0.640222196588E+03 energy without entropy= -0.640222196588E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1812 2 -40.1812 3 -39.4504 4 -39.4504 5 -38.7056 6 -38.7056 7 -42.5168 8 -42.5168 9 -43.4796 10 -43.4796 11 -42.3540 12 -42.3540 13 -97.4406 14 -97.4406 15 -97.6699 16 -97.6699 17 -96.1866 18 -96.1866 19 -97.6974 20 -97.6974 21 -96.3933 22 -96.3933 23 -97.4233 24 -97.4233 25 -96.4303 26 -96.4303 27 -97.4609 28 -97.4609 29 -97.5524 30 -97.5524 31 -78.7923 32 -78.7923 33 -78.9040 34 -78.9040 35 -78.8362 36 -78.8362 37 -78.4739 38 -78.4739 39 -79.4714 40 -79.4714 41 -78.0245 42 -78.0245 43 -80.1034 44 -80.1034 45 -79.1999 46 -79.1999 47 -79.5884 48 -79.5884 49 -78.3007 50 -78.3007 51 -79.9394 52 -79.9394 53 -78.6424 54 -78.6424 55 -79.3060 56 -79.3060 57 -78.6586 58 -78.6586 59 -79.5349 60 -79.5349 61 -78.2237 62 -78.2237 63 -79.2613 64 -79.2613 65 -78.3579 66 -78.3579 67 -42.2757 68 -42.2757 69 -42.2276 70 -42.2276 71 -42.3853 72 -42.3853 73 -42.4267 74 -42.4267 75 -42.4618 76 -42.4618 77 -41.5333 78 -41.5333 79 -42.2934 80 -42.2934 81 -42.1446 82 -42.1446 83 -41.1618 84 -41.1618 85 -42.8947 86 -42.8947 87 -41.2705 88 -41.2705 89 -43.2016 90 -43.2016 91 -42.8617 92 -42.8617 93 -43.5589 94 -43.5589 95 -43.9467 96 -43.9467 97 -43.0536 98 -43.0536 99 -43.0588 100 -43.0588 101 -41.6791 102 -41.6791 103 -41.5570 104 -41.5570 105 -42.9327 106 -42.9327 107 -42.6967 108 -42.6967 109 -43.8849 110 -43.8849 111 -41.7224 112 -41.7224 113 -43.1120 114 -43.1120 115 -42.2863 116 -42.2863 117 -42.4839 118 -42.4839 119 -42.1544 120 -42.1544 121 -42.4979 122 -42.4979 123 -41.5195 124 -41.5195 125 -42.9482 126 -42.9482 127 -43.1230 128 -43.1230 129 -41.5570 130 -41.5570 131 -42.5097 132 -42.5097 133 -42.0062 134 -42.0062 135 -42.7934 136 -42.7934 137 -41.6488 138 -41.6488 E-fermi : -3.5340 XC(G=0): -3.6715 alpha+bet : -2.6498 Fermi energy: -3.5339708995 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9013 2.00000 2 -32.9013 2.00000 3 -32.1657 2.00000 4 -32.1657 2.00000 5 -31.4239 2.00000 6 -31.4239 2.00000 7 -24.7924 2.00000 8 -24.7923 2.00000 9 -24.5504 2.00000 10 -24.5502 2.00000 11 -24.1860 2.00000 12 -24.1783 2.00000 13 -24.1625 2.00000 14 -24.1610 2.00000 15 -24.1369 2.00000 16 -24.1288 2.00000 17 -23.8940 2.00000 18 -23.8940 2.00000 19 -23.8428 2.00000 20 -23.8414 2.00000 21 -23.8039 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----------------------------------------------------------------------------------------------- -.250E+02 0.286E-10 -.696E+02 -.457E-12 0.213E-12 0.163E-11 0.254E+02 0.000E+00 0.694E+02 -.172E+00 -.168E-10 0.136E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02724 2.26761 3.87620 -0.013767 -0.006719 0.036998 12.08674 7.28339 3.87620 -0.013767 0.006719 0.036998 1.22422 7.13523 6.52274 -0.010541 -0.012397 0.003917 9.28372 2.41577 6.52274 -0.010541 0.012397 0.003917 1.43107 7.21596 10.75050 0.004666 -0.002878 -0.012785 9.49057 2.33504 10.75050 0.004666 0.002878 -0.012785 4.07797 2.42631 8.59030 0.016198 0.065956 -0.033881 12.13747 7.12469 8.59030 0.016198 -0.065956 -0.033881 6.72393 7.23175 5.12982 -0.007995 0.018220 -0.029388 14.78343 2.31925 5.12982 -0.007995 -0.018220 -0.029388 6.78553 7.18326 12.15796 -0.015666 0.025903 0.036503 14.84503 2.36774 12.15796 -0.015666 -0.025903 0.036503 11.88858 2.34779 8.40792 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6.80335 8.99846 3.92380 0.057726 -0.027468 -0.070954 14.86285 0.55254 3.92380 0.057726 0.027468 -0.070954 6.78121 5.36115 13.15215 0.013351 0.002458 -0.011947 14.84071 4.18985 13.15215 0.013351 -0.002458 -0.011947 6.11347 8.39121 6.70877 0.042319 -0.001329 0.019979 14.17297 1.15979 6.70877 0.042319 0.001329 0.019979 6.32860 6.34724 10.34559 0.023158 -0.007274 -0.011011 14.38810 3.20376 10.34559 0.023158 0.007274 -0.011011 8.72170 7.52345 5.54705 -0.011509 0.014593 -0.026499 0.66220 2.02755 5.54705 -0.011509 -0.014593 -0.026499 8.82000 6.96596 11.82663 -0.017361 -0.001494 -0.035142 0.76050 2.58504 11.82663 -0.017361 0.001494 -0.035142 6.79063 5.39395 6.04648 0.010522 0.029378 0.064950 14.85013 4.15705 6.04648 0.010522 -0.029378 0.064950 6.78832 9.02817 11.24360 0.001347 0.034982 -0.000272 14.84782 0.52283 11.24360 0.001347 -0.034982 -0.000272 9.53845 6.30169 8.54192 0.010477 0.013464 0.005484 1.47895 3.24931 8.54192 0.010477 -0.013464 0.005484 9.54036 7.88954 8.55287 -0.011355 -0.001247 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5.28910 13.98328 -0.023922 -0.006860 -0.002827 14.34593 4.26190 13.98328 -0.023922 0.006860 -0.002827 7.40763 8.90452 3.16629 -0.036787 0.003289 0.050888 15.46713 0.64648 3.16629 -0.036787 -0.003289 0.050888 6.78461 4.44665 12.75649 -0.010314 -0.007499 0.013413 14.84411 5.10435 12.75649 -0.010314 0.007499 0.013413 6.89172 0.39586 4.20743 -0.007143 0.024811 0.017322 14.95122 9.15514 4.20743 -0.007143 -0.024811 0.017322 5.48705 6.48185 9.86106 0.012726 -0.005221 -0.012029 13.54655 3.06915 9.86106 0.012726 0.005221 -0.012029 5.38243 8.01790 7.27693 -0.005637 -0.020331 0.012364 13.44193 1.53310 7.27693 -0.005637 0.020331 0.012364 6.89486 5.72763 9.83027 -0.032814 0.015271 -0.007833 14.95436 3.82337 9.83027 -0.032814 -0.015271 -0.007833 6.82110 8.72413 7.32935 -0.014197 -0.007810 -0.017586 14.88060 0.82687 7.32935 -0.014197 0.007810 -0.017586 9.36270 6.17399 12.07290 0.022217 -0.005154 0.003765 1.30320 3.37701 12.07290 0.022217 0.005154 0.003765 9.28557 8.31191 5.35384 -0.011250 0.006704 0.003984 1.22607 1.23909 5.35384 -0.011250 -0.006704 0.003984 9.31625 6.76111 5.71392 0.025987 -0.005813 0.032413 1.25675 2.78989 5.71392 0.025987 0.005813 0.032413 9.44009 7.74102 11.84881 0.003954 -0.019237 0.005695 1.38059 1.80998 11.84881 0.003954 0.019237 0.005695 7.19430 5.19671 6.93490 -0.019418 0.014465 -0.021607 15.25380 4.35429 6.93490 -0.019418 -0.014465 -0.021607 7.21093 9.11269 10.36041 0.007547 0.007303 -0.012903 15.27043 0.43831 10.36041 0.007547 -0.007303 -0.012903 6.74285 4.52770 5.57714 -0.012441 -0.035609 -0.023014 14.80235 5.02330 5.57714 -0.012441 0.035609 -0.023014 6.68261 0.40608 11.58158 0.003355 -0.019147 0.005782 14.74211 9.14492 11.58158 0.003355 0.019147 0.005782 ----------------------------------------------------------------------------------- total drift: 0.206968 0.000000 -0.092354 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7322421007 eV energy without entropy= -647.7322421007 energy(sigma->0) = -647.73224210 d Force = 0.2671321E-02[ 0.215E-02, 0.319E-02] d Energy = 0.2658444E-02 0.129E-04 d Force =-0.1020802E+02[-0.102E+02,-0.102E+02] d Ewald =-0.1020802E+02-0.174E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002658 1 .order -0.002671 -0.003194 -0.002148 (g-gl).g = 0.187E-01 g.g = 0.186E-01 gl.gl = 0.125E-01 g(Force) = 0.186E-01 g(Stress)= 0.000E+00 ortho = 0.195E-02 gamma = 1.48749 trial = 0.14876 opt step = 0.45418 (harmonic = 0.45418) maximal distance =0.00734665 next E = -647.734460 (d E = -0.00488) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1641599E-02 (-0.9587111E-01) number of electron 479.9999996 magnetization augmentation part 17.5234780 magnetization free energy = -0.640220578037E+03 energy without entropy= -0.640220578037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2014578E-02 (-0.2273789E-02) number of electron 479.9999996 magnetization augmentation part 17.5230792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8324 0.8324 free energy = -0.640222592615E+03 energy without entropy= -0.640222592615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1113309E-03 (-0.3647375E-04) number of electron 479.9999996 magnetization augmentation part 17.5234132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5432 1.0331 2.0534 free energy = -0.640222481284E+03 energy without entropy= -0.640222481284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2032239E-04 (-0.4544644E-04) number of electron 479.9999996 magnetization augmentation part 17.5234132 magnetization free energy = -0.640222460962E+03 energy without entropy= -0.640222460962E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1848 2 -40.1848 3 -39.4479 4 -39.4479 5 -38.7060 6 -38.7060 7 -42.5216 8 -42.5216 9 -43.4829 10 -43.4829 11 -42.3554 12 -42.3554 13 -97.4419 14 -97.4419 15 -97.6721 16 -97.6721 17 -96.1899 18 -96.1899 19 -97.7029 20 -97.7029 21 -96.3933 22 -96.3933 23 -97.4299 24 -97.4299 25 -96.4260 26 -96.4260 27 -97.4610 28 -97.4610 29 -97.5486 30 -97.5486 31 -78.8011 32 -78.8011 33 -78.9008 34 -78.9008 35 -78.8334 36 -78.8334 37 -78.4789 38 -78.4789 39 -79.4820 40 -79.4820 41 -78.0202 42 -78.0202 43 -80.1044 44 -80.1044 45 -79.2025 46 -79.2025 47 -79.5937 48 -79.5937 49 -78.3028 50 -78.3028 51 -79.9406 52 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0.000 0.003 0.003 -0.001 0.007 -0.019 0.005 -0.117 0.017 -0.004 0.104 0.001 0.000 -0.002 0.003 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1228954 Edisp (eV): -7.51186 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 92847.43352 93921.12180************ 0.00000 -0.00000 88.25208 Hartree100454.87119100821.74333-93339.37940 -0.00000 -0.00000 67.48304 E(xc) -2038.08835 -2033.06899 -2042.54507 0.00000 0.00000 0.24266 Local ************************191080.84993 0.00000 -0.00000 -157.66004 n-local 78.93824 82.20647 76.81448 -0.00000 -0.00000 -0.00886 augment -44.45639 -55.91094 -32.36129 -0.00000 0.00000 0.32470 Kinetic 8284.81913 8080.12210 8488.10834 -0.00000 0.00000 0.79815 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.39749 -8.67729 -8.22299 0.00000 0.00000 0.21413 ------------------------------------------------------------------------------------- Total -7.48812 -11.72465 -3.42915 0.00000 0.00000 -0.35414 in kB -2.99725 -4.69300 -1.37258 0.00000 0.00000 -0.14175 external pressure = -3.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.39673 4.20816 0.002158 -0.051695 -0.025104 14.95004 9.15427 4.20816 0.002158 0.051695 -0.025104 5.48671 6.48274 9.86082 0.032392 -0.012708 -0.006976 13.54621 3.06826 9.86082 0.032392 0.012708 -0.006976 5.38218 8.01733 7.27622 0.014565 -0.009942 0.000391 13.44168 1.53367 7.27622 0.014565 0.009942 0.000391 6.89503 5.72786 9.83074 -0.020845 -0.003586 -0.027629 14.95453 3.82314 9.83074 -0.020845 0.003586 -0.027629 6.82098 8.72395 7.32829 0.009072 0.003190 0.004663 14.88048 0.82705 7.32829 0.009072 -0.003190 0.004663 9.36212 6.17242 12.07289 0.012562 0.025621 -0.006308 1.30262 3.37858 12.07289 0.012562 -0.025621 -0.006308 9.28520 8.31283 5.35618 -0.013986 0.015396 0.000189 1.22570 1.23817 5.35618 -0.013986 -0.015396 0.000189 9.31576 6.76355 5.71749 0.032673 -0.023798 0.036136 1.25626 2.78745 5.71749 0.032673 0.023798 0.036136 9.44067 7.74085 11.84836 0.007421 -0.026777 0.006735 1.38117 1.81015 11.84836 0.007421 0.026777 0.006735 7.19342 5.19811 6.93619 0.000754 0.003472 0.022372 15.25292 4.35289 6.93619 0.000754 -0.003472 0.022372 7.21121 9.11219 10.36008 0.003766 0.006412 -0.006054 15.27071 0.43881 10.36008 0.003766 -0.006412 -0.006054 6.74198 4.52789 5.57784 -0.005402 0.057170 0.033023 14.80148 5.02311 5.57784 -0.005402 -0.057170 0.033023 6.68343 0.40610 11.58093 0.001306 -0.006892 0.010626 14.74293 9.14490 11.58093 0.001306 0.006892 0.010626 ----------------------------------------------------------------------------------- total drift: 0.120721 -0.000000 0.000106 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7343203174 eV energy without entropy= -647.7343203174 energy(sigma->0) = -647.73432032 d Force = 0.2026669E-02[-0.357E-03, 0.441E-02] d Energy = 0.2078217E-02-0.515E-04 d Force =-0.2094611E+02[-0.209E+02,-0.210E+02] d Ewald =-0.2094611E+02 0.588E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.2146978E-03 (-0.2450416E-01) number of electron 479.9999994 magnetization augmentation part 17.5224183 magnetization free energy = -0.640222695982E+03 energy without entropy= -0.640222695982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.5365443E-03 (-0.5838056E-03) number of electron 479.9999994 magnetization augmentation part 17.5223477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8669 0.8669 free energy = -0.640223232526E+03 energy without entropy= -0.640223232526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.1328509E-04 (-0.8597331E-05) number of electron 479.9999994 magnetization augmentation part 17.5223477 magnetization free energy = -0.640223219241E+03 energy without entropy= -0.640223219241E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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0.749E-03 -.178E-02 -.140E-02 0.105E+02 -.692E+02 -.118E+03 -.114E+02 0.763E+02 0.121E+03 0.900E+00 -.707E+01 -.268E+01 0.105E-03 -.103E-02 0.688E-03 0.105E+02 0.692E+02 -.118E+03 -.114E+02 -.763E+02 0.121E+03 0.900E+00 0.707E+01 -.268E+01 0.105E-03 0.103E-02 0.688E-03 ----------------------------------------------------------------------------------------------- -.248E+02 0.553E-10 -.715E+02 -.327E-12 -.142E-13 0.568E-12 0.250E+02 0.000E+00 0.714E+02 -.781E-01 -.396E-10 0.113E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02780 2.26632 3.88012 -0.015933 -0.004424 0.032499 12.08730 7.28468 3.88012 -0.015933 0.004424 0.032499 1.22373 7.13377 6.52224 -0.013382 -0.014439 0.007575 9.28323 2.41723 6.52224 -0.013382 0.014439 0.007575 1.43136 7.21670 10.74813 0.001304 -0.001705 -0.009442 9.49086 2.33430 10.74813 0.001304 0.001705 -0.009442 4.07651 2.42513 8.58843 0.033725 0.082395 -0.021718 12.13601 7.12587 8.58843 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4.20245 8.15944 12.57759 0.001020 0.011408 -0.005866 4.18927 6.57882 12.65985 0.000143 -0.004803 -0.013329 12.24877 2.97218 12.65985 0.000143 0.004803 -0.013329 4.16105 7.67049 4.41457 -0.003400 0.030549 -0.000732 12.22055 1.88051 4.41457 -0.003400 -0.030549 -0.000732 6.28198 5.28910 13.98297 -0.011593 -0.008698 -0.024893 14.34148 4.26190 13.98297 -0.011593 0.008698 -0.024893 7.41203 8.90309 3.16713 0.033918 0.018720 -0.029279 15.47153 0.64791 3.16713 0.033918 -0.018720 -0.029279 6.78377 4.44720 12.75643 -0.011319 -0.011487 0.015908 14.84327 5.10380 12.75643 -0.011319 0.011487 0.015908 6.88996 0.39666 4.20829 0.009446 -0.041806 -0.028578 14.94946 9.15434 4.20829 0.009446 0.041806 -0.028578 5.48686 6.48307 9.86062 0.027242 -0.012433 -0.009544 13.54636 3.06793 9.86062 0.027242 0.012433 -0.009544 5.38220 8.01694 7.27587 0.017078 -0.007953 0.000644 13.44170 1.53406 7.27587 0.017078 0.007953 0.000644 6.89491 5.72795 9.83071 -0.018661 -0.006332 -0.029421 14.95441 3.82305 9.83071 -0.018661 0.006332 -0.029421 6.82101 8.72389 7.32779 0.013885 0.005623 0.011127 14.88051 0.82711 7.32779 0.013885 -0.005623 0.011127 9.36195 6.17187 12.07282 0.011524 0.028820 -0.007777 1.30245 3.37913 12.07282 0.011524 -0.028820 -0.007777 9.28487 8.31345 5.35738 -0.013076 0.022538 -0.002183 1.22537 1.23755 5.35738 -0.013076 -0.022538 -0.002183 9.31585 6.76455 5.71968 0.015283 -0.007295 0.032104 1.25635 2.78645 5.71968 0.015283 0.007295 0.032104 9.44103 7.74050 11.84820 0.003665 -0.032524 0.006426 1.38153 1.81050 11.84820 0.003665 0.032524 0.006426 7.19298 5.19886 6.93708 0.000935 0.000812 0.022013 15.25248 4.35214 6.93708 0.000935 -0.000812 0.022013 7.21140 9.11200 10.35985 0.003755 0.008179 -0.007167 15.27090 0.43900 10.35985 0.003755 -0.008179 -0.007167 6.74148 4.52857 5.57853 -0.005030 0.055321 0.035470 14.80098 5.02243 5.57853 -0.005030 -0.055321 0.035470 6.68387 0.40603 11.58070 -0.000257 0.006159 0.013393 14.74337 9.14497 11.58070 -0.000257 -0.006159 0.013393 ----------------------------------------------------------------------------------- total drift: 0.147640 0.000000 -0.016779 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7361073092 eV energy without entropy= -647.7361073092 energy(sigma->0) = -647.73610731 d Force = 0.1732862E-02[ 0.161E-02, 0.185E-02] d Energy = 0.1786992E-02-0.541E-04 d Force =-0.1222933E+02[-0.122E+02,-0.122E+02] d Ewald =-0.1222933E+02-0.335E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001787 1 .order -0.001733 -0.001854 -0.001612 (g-gl).g = 0.138E-01 g.g = 0.971E-02 gl.gl = 0.186E-01 g(Force) = 0.971E-02 g(Stress)= 0.000E+00 ortho =-0.117E-02 gamma = 0.74379 trial = 0.20984 opt step = 0.83936 (harmonic = 1.60557) maximal distance =0.01136713 next E = -647.741413 (d E = -0.00709) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4915668E-02 (-0.2172383E+00) number of electron 479.9999987 magnetization augmentation part 17.5188275 magnetization free energy = -0.640218316858E+03 energy without entropy= -0.640218316858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4617809E-02 (-0.4995519E-02) number of electron 479.9999987 magnetization augmentation part 17.5188993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8388 0.8388 free energy = -0.640222934667E+03 energy without entropy= -0.640222934667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1647699E-03 (-0.8130889E-04) number of electron 479.9999987 magnetization augmentation part 17.5196765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5556 1.0175 2.0937 free energy = -0.640222769898E+03 energy without entropy= -0.640222769898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1416338E-05 (-0.8389340E-04) number of electron 479.9999987 magnetization augmentation part 17.5196765 magnetization free energy = -0.640222771314E+03 energy without entropy= -0.640222771314E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1867 2 -40.1867 3 -39.4436 4 -39.4436 5 -38.7080 6 -38.7080 7 -42.5283 8 -42.5283 9 -43.4917 10 -43.4917 11 -42.3602 12 -42.3602 13 -97.4431 14 -97.4431 15 -97.6775 16 -97.6775 17 -96.1954 18 -96.1954 19 -97.7088 20 -97.7088 21 -96.3976 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-0.011128 1.22437 1.23567 5.36097 -0.004642 -0.049695 -0.011128 9.31610 6.76756 5.72626 -0.034401 0.042830 0.018344 1.25660 2.78344 5.72626 -0.034401 -0.042830 0.018344 9.44213 7.73942 11.84771 -0.007527 -0.051761 0.004573 1.38263 1.81158 11.84771 -0.007527 0.051761 0.004573 7.19166 5.20111 6.93975 0.004953 -0.007289 0.024767 15.25116 4.34989 6.93975 0.004953 0.007289 0.024767 7.21195 9.11142 10.35916 0.005855 0.013229 -0.013378 15.27145 0.43958 10.35916 0.005855 -0.013229 -0.013378 6.73998 4.53060 5.58061 -0.001690 0.049597 0.042745 14.79948 5.02040 5.58061 -0.001690 -0.049597 0.042745 6.68517 0.40585 11.58003 -0.003442 0.046819 0.020914 14.74467 9.14515 11.58003 -0.003442 -0.046819 0.020914 ----------------------------------------------------------------------------------- total drift: 0.023932 -0.000000 0.126252 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7387206264 eV energy without entropy= -647.7387206264 energy(sigma->0) = -647.73872063 d Force = 0.2302598E-02[-0.230E-03, 0.484E-02] d Energy = 0.2613317E-02-0.311E-03 d Force =-0.3664642E+02[-0.366E+02,-0.367E+02] d Ewald =-0.3664638E+02-0.419E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.7009516E-03 (-0.3434562E-01) number of electron 479.9999987 magnetization augmentation part 17.5195664 magnetization free energy = -0.640223470849E+03 energy without entropy= -0.640223470849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7575659E-03 (-0.8323374E-03) number of electron 479.9999987 magnetization augmentation part 17.5194471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8896 0.8896 free energy = -0.640224228415E+03 energy without entropy= -0.640224228415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.1836360E-04 (-0.1313907E-04) number of electron 479.9999987 magnetization augmentation part 17.5194471 magnetization free energy = -0.640224210051E+03 energy without entropy= -0.640224210051E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1867 2 -40.1867 3 -39.4434 4 -39.4434 5 -38.7093 6 -38.7093 7 -42.5306 8 -42.5306 9 -43.4937 10 -43.4937 11 -42.3616 12 -42.3616 13 -97.4433 14 -97.4433 15 -97.6790 16 -97.6790 17 -96.1957 18 -96.1957 19 -97.7092 20 -97.7092 21 -96.3990 22 -96.3990 23 -97.4284 24 -97.4284 25 -96.4195 26 -96.4195 27 -97.4664 28 -97.4664 29 -97.5487 30 -97.5487 31 -78.8160 32 -78.8160 33 -78.9004 34 -78.9004 35 -78.8355 36 -78.8355 37 -78.4762 38 -78.4762 39 -79.4962 40 -79.4962 41 -78.0222 42 -78.0222 43 -80.1013 44 -80.1013 45 -79.2045 46 -79.2045 47 -79.6079 48 -79.6079 49 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130 -41.5457 131 -42.5261 132 -42.5261 133 -42.0183 134 -42.0183 135 -42.7889 136 -42.7889 137 -41.6600 138 -41.6600 E-fermi : -3.5367 XC(G=0): -3.6653 alpha+bet : -2.6498 Fermi energy: -3.5366725121 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9069 2.00000 2 -32.9069 2.00000 3 -32.1593 2.00000 4 -32.1593 2.00000 5 -31.4275 2.00000 6 -31.4275 2.00000 7 -24.7905 2.00000 8 -24.7903 2.00000 9 -24.5460 2.00000 10 -24.5459 2.00000 11 -24.2053 2.00000 12 -24.2001 2.00000 13 -24.1821 2.00000 14 -24.1806 2.00000 15 -24.1531 2.00000 16 -24.1444 2.00000 17 -23.8910 2.00000 18 -23.8909 2.00000 19 -23.8508 2.00000 20 -23.8492 2.00000 21 -23.8122 2.00000 22 -23.8122 2.00000 23 -23.5684 2.00000 24 -23.5661 2.00000 25 -23.4959 2.00000 26 -23.4925 2.00000 27 -23.3803 2.00000 28 -23.3797 2.00000 29 -23.3229 2.00000 30 -23.3224 2.00000 31 -23.2258 2.00000 32 -23.2258 2.00000 33 -23.0608 2.00000 34 -23.0603 2.00000 35 -22.9794 2.00000 36 -22.9791 2.00000 37 -22.8398 2.00000 38 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0.032573 0.008907 6.88423 5.43229 3.07881 0.017987 -0.020125 0.014192 14.94373 4.11871 3.07881 0.017987 0.020125 0.014192 6.82423 9.04917 14.12329 0.003715 0.005625 -0.011382 14.88373 0.50183 14.12329 0.003715 -0.005625 -0.011382 12.25596 3.41416 4.69385 0.007755 0.031813 0.003955 4.19646 6.13684 4.69385 0.007755 -0.031813 0.003955 12.26312 1.39078 12.57860 -0.005192 -0.005136 -0.010052 4.20362 8.16022 12.57860 -0.005192 0.005136 -0.010052 4.18834 6.57827 12.65788 -0.003945 -0.002950 -0.018803 12.24784 2.97273 12.65788 -0.003945 0.002950 -0.018803 4.15919 7.67083 4.41397 0.014783 0.028350 -0.002207 12.21869 1.88017 4.41397 0.014783 -0.028350 -0.002207 6.27544 5.28881 13.98164 -0.003610 -0.006044 -0.036254 14.33494 4.26219 13.98164 -0.003610 0.006044 -0.036254 7.41934 8.90174 3.16724 -0.018339 0.051513 0.042948 15.47884 0.64926 3.16724 -0.018339 -0.051513 0.042948 6.78222 4.44758 12.75690 -0.007630 0.001045 0.018620 14.84172 5.10342 12.75690 -0.007630 -0.001045 0.018620 6.88783 0.39619 4.20845 0.033696 -0.005473 -0.037534 14.94733 9.15481 4.20845 0.033696 0.005473 -0.037534 5.48758 6.48432 9.85968 0.008115 -0.008249 -0.017010 13.54708 3.06668 9.85968 0.008115 0.008249 -0.017010 5.38249 8.01532 7.27442 0.014939 -0.007893 0.010119 13.44199 1.53568 7.27442 0.014939 0.007893 0.010119 6.89432 5.72817 9.83026 -0.016597 -0.004041 -0.024091 14.95382 3.82283 9.83026 -0.016597 0.004041 -0.024091 6.82140 8.72375 7.32602 0.015536 0.006043 0.018416 14.88090 0.82725 7.32602 0.015536 -0.006043 0.018416 9.36134 6.16997 12.07243 0.012574 0.031403 -0.012914 1.30184 3.38103 12.07243 0.012574 -0.031403 -0.012914 9.28347 8.31642 5.36218 -0.016687 0.032831 -0.007554 1.22397 1.23458 5.36218 -0.016687 -0.032831 -0.007554 9.31591 6.76900 5.72878 -0.020622 0.023424 0.023220 1.25641 2.78200 5.72878 -0.020622 -0.023424 0.023220 9.44247 7.73861 11.84757 -0.005971 -0.047464 0.003814 1.38297 1.81239 11.84757 -0.005971 0.047464 0.003814 7.19122 5.20186 6.94091 -0.004929 -0.003903 0.001945 15.25072 4.34914 6.94091 -0.004929 0.003903 0.001945 7.21219 9.11133 10.35880 0.008445 0.013751 -0.019169 15.27169 0.43967 10.35880 0.008445 -0.013751 -0.019169 6.73942 4.53174 5.58171 -0.003141 0.016368 0.026410 14.79892 5.01926 5.58171 -0.003141 -0.016368 0.026410 6.68561 0.40617 11.57996 -0.001326 0.027273 0.012164 14.74511 9.14483 11.57996 -0.001326 -0.027273 0.012164 ----------------------------------------------------------------------------------- total drift: 0.024820 -0.000000 0.069344 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7413626576 eV energy without entropy= -647.7413626576 energy(sigma->0) = -647.74136266 d Force = 0.2541428E-02[ 0.226E-02, 0.282E-02] d Energy = 0.2642031E-02-0.101E-03 d Force =-0.1376864E+02[-0.138E+02,-0.138E+02] d Ewald =-0.1376864E+02 0.859E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002642 1 .order -0.002541 -0.002820 -0.002263 (g-gl).g = 0.130E-01 g.g = 0.171E-01 gl.gl = 0.971E-02 g(Force) = 0.171E-01 g(Stress)= 0.000E+00 ortho =-0.365E-03 gamma = 1.33809 trial = 0.17006 opt step = 0.68025 (harmonic = 0.86127) maximal distance =0.01236298 next E = -647.745861 (d E = -0.00714) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.6844312E-02 (-0.3038698E+00) number of electron 479.9999986 magnetization augmentation part 17.5182696 magnetization free energy = -0.640217384103E+03 energy without entropy= -0.640217384103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6459749E-02 (-0.7085503E-02) number of electron 479.9999986 magnetization augmentation part 17.5182063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8435 0.8435 free energy = -0.640223843852E+03 energy without entropy= -0.640223843852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2828055E-03 (-0.1145213E-03) number of electron 479.9999986 magnetization augmentation part 17.5187200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5771 1.0236 2.1306 free energy = -0.640223561047E+03 energy without entropy= -0.640223561047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.3359916E-04 (-0.1420227E-03) number of electron 479.9999986 magnetization augmentation part 17.5191661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 2.2469 1.0183 0.7398 free energy = -0.640223527448E+03 energy without entropy= -0.640223527448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2548805E-04 (-0.2469569E-04) number of electron 479.9999986 magnetization augmentation part 17.5191661 magnetization free energy = -0.640223552936E+03 energy without entropy= -0.640223552936E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1843 2 -40.1843 3 -39.4404 4 -39.4404 5 -38.7160 6 -38.7160 7 -42.5401 8 -42.5401 9 -43.4993 10 -43.4993 11 -42.3687 12 -42.3687 13 -97.4443 14 -97.4443 15 -97.6804 16 -97.6804 17 -96.1982 18 -96.1982 19 -97.7072 20 -97.7072 21 -96.4018 22 -96.4018 23 -97.4233 24 -97.4233 25 -96.4310 26 -96.4310 27 -97.4750 28 -97.4750 29 -97.5584 30 -97.5584 31 -78.8225 32 -78.8225 33 -78.9084 34 -78.9084 35 -78.8486 36 -78.8486 37 -78.4738 38 -78.4738 39 -79.5084 40 -79.5084 41 -78.0273 42 -78.0273 43 -80.0960 44 -80.0960 45 -79.2159 46 -79.2159 47 -79.6116 48 -79.6116 49 -78.3156 50 -78.3156 51 -79.9493 52 -79.9493 53 -78.6454 54 -78.6454 55 -79.3211 56 -79.3211 57 -78.6488 58 -78.6488 59 -79.5568 60 -79.5568 61 -78.2221 62 -78.2221 63 -79.2730 64 -79.2730 65 -78.3679 66 -78.3679 67 -42.2976 68 -42.2976 69 -42.2540 70 -42.2540 71 -42.3978 72 -42.3978 73 -42.4283 74 -42.4283 75 -42.4662 76 -42.4662 77 -41.5363 78 -41.5363 79 -42.2969 80 -42.2969 81 -42.1425 82 -42.1425 83 -41.1599 84 -41.1599 85 -42.9266 86 -42.9266 87 -41.2766 88 -41.2766 89 -43.2144 90 -43.2144 91 -42.8704 92 -42.8704 93 -43.5359 94 -43.5359 95 -43.9392 96 -43.9392 97 -43.0509 98 -43.0509 99 -43.0852 100 -43.0852 101 -41.6989 102 -41.6989 103 -41.5618 104 -41.5618 105 -42.9506 106 -42.9506 107 -42.7004 108 -42.7004 109 -43.8685 110 -43.8685 111 -41.7186 112 -41.7186 113 -43.1295 114 -43.1295 115 -42.2829 116 -42.2829 117 -42.5046 118 -42.5046 119 -42.1414 120 -42.1414 121 -42.5059 122 -42.5059 123 -41.5236 124 -41.5236 125 -42.9512 126 -42.9512 127 -43.1619 128 -43.1619 129 -41.5525 130 -41.5525 131 -42.5125 132 -42.5125 133 -42.0290 134 -42.0290 135 -42.8252 136 -42.8252 137 -41.6454 138 -41.6454 E-fermi : -3.5362 XC(G=0): -3.6652 alpha+bet : -2.6498 Fermi energy: -3.5361742205 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9048 2.00000 2 -32.9048 2.00000 3 -32.1567 2.00000 4 -32.1567 2.00000 5 -31.4341 2.00000 6 -31.4341 2.00000 7 -24.7868 2.00000 8 -24.7866 2.00000 9 -24.5459 2.00000 10 -24.5457 2.00000 11 -24.2133 2.00000 12 -24.2064 2.00000 13 -24.1901 2.00000 14 -24.1887 2.00000 15 -24.1600 2.00000 16 -24.1527 2.00000 17 -23.9076 2.00000 18 -23.9076 2.00000 19 -23.8561 2.00000 20 -23.8547 2.00000 21 -23.8159 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2.00000 171 -5.7988 2.00000 172 -5.7924 2.00000 173 -5.7516 2.00000 174 -5.7127 2.00000 175 -5.6646 2.00000 176 -5.6134 2.00000 177 -5.6027 2.00000 178 -5.5847 2.00000 179 -5.5493 2.00000 180 -5.5356 2.00000 181 -5.5202 2.00000 182 -5.5087 2.00000 183 -5.4779 2.00000 184 -5.4697 2.00000 185 -5.4540 2.00000 186 -5.4496 2.00000 187 -5.4345 2.00000 188 -5.4155 2.00000 189 -5.3947 2.00000 190 -5.3905 2.00000 191 -5.3690 2.00000 192 -5.3628 2.00000 193 -5.3359 2.00000 194 -5.3178 2.00000 195 -5.3160 2.00000 196 -5.3077 2.00000 197 -5.2795 2.00000 198 -5.2738 2.00000 199 -5.2664 2.00000 200 -5.2577 2.00000 201 -5.2234 2.00000 202 -5.2113 2.00000 203 -5.2040 2.00000 204 -5.1793 2.00000 205 -5.1729 2.00000 206 -5.1617 2.00000 207 -5.1454 2.00000 208 -5.1350 2.00000 209 -5.1119 2.00000 210 -5.0915 2.00000 211 -5.0868 2.00000 212 -5.0743 2.00000 213 -5.0536 2.00000 214 -5.0533 2.00000 215 -5.0431 2.00000 216 -5.0388 2.00000 217 -4.9938 2.00000 218 -4.9883 2.00000 219 -4.9737 2.00000 220 -4.9615 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272 3.0282 0.00000 273 3.0607 0.00000 274 3.0864 0.00000 275 3.1057 0.00000 276 3.1568 0.00000 277 3.2083 0.00000 278 3.2312 0.00000 279 3.2800 0.00000 280 3.3125 0.00000 281 3.3433 0.00000 282 3.3788 0.00000 283 3.4262 0.00000 284 3.4500 0.00000 285 3.4544 0.00000 286 3.4756 0.00000 287 3.4932 0.00000 288 3.5478 0.00000 289 3.5488 0.00000 290 3.5707 0.00000 291 3.6460 0.00000 292 3.6531 0.00000 293 3.6590 0.00000 294 3.7080 0.00000 295 3.7570 0.00000 296 3.7999 0.00000 297 3.8319 0.00000 298 3.8388 0.00000 299 3.8783 0.00000 300 3.9015 0.00000 301 3.9729 0.00000 302 3.9738 0.00000 303 4.0643 0.00000 304 4.0697 0.00000 305 4.0740 0.00000 306 4.0743 0.00000 307 4.1071 0.00000 308 4.1174 0.00000 309 4.1465 0.00000 310 4.1483 0.00000 311 4.1684 0.00000 312 4.1955 0.00000 313 4.2102 0.00000 314 4.2332 0.00000 315 4.2772 0.00000 316 4.2834 0.00000 317 4.3450 0.00000 318 4.3517 0.00000 319 4.3790 0.00000 320 4.3988 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 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0.025876 6.81069 8.99909 3.91860 0.046480 -0.095552 -0.080507 14.87019 0.55191 3.91860 0.046480 0.095552 -0.080507 6.77735 5.36179 13.15632 0.010067 -0.011517 -0.056537 14.83685 4.18921 13.15632 0.010067 0.011517 -0.056537 6.11193 8.39176 6.70629 0.076783 0.027895 -0.010766 14.17143 1.15924 6.70629 0.076783 -0.027895 -0.010766 6.32915 6.35073 10.34383 0.054160 -0.025854 -0.014096 14.38865 3.20027 10.34383 0.054160 0.025854 -0.014096 8.71801 7.52771 5.54974 0.031248 0.076749 -0.025603 0.65851 2.02329 5.54974 0.031248 -0.076749 -0.025603 8.82272 6.96128 11.81619 -0.023141 0.008725 0.005153 0.76322 2.58972 11.81619 -0.023141 -0.008725 0.005153 6.78219 5.39907 6.05623 0.027017 0.119784 0.097118 14.84169 4.15193 6.05623 0.027017 -0.119784 0.097118 6.78882 9.02873 11.23948 -0.004693 0.045347 0.060078 14.84832 0.52227 11.23948 -0.004693 -0.045347 0.060078 9.53699 6.30161 8.54677 0.025874 0.005547 0.002891 1.47749 3.24939 8.54677 0.025874 -0.005547 0.002891 9.53242 7.88688 8.55642 -0.000821 0.031447 0.009341 1.47292 1.66412 8.55642 -0.000821 -0.031447 0.009341 6.69438 3.11674 8.49265 -0.003871 0.016589 -0.000628 14.75388 6.43426 8.49265 -0.003871 -0.016589 -0.000628 6.70521 1.55281 8.61610 -0.018696 -0.004901 -0.003795 14.76471 7.99819 8.61610 -0.018696 0.004901 -0.003795 11.60749 5.26480 6.68689 -0.018446 -0.044707 -0.014743 3.54799 4.28620 6.68689 -0.018446 0.044707 -0.014743 11.70107 9.01890 10.43588 0.007959 -0.033900 -0.003515 3.64157 0.53210 10.43588 0.007959 0.033900 -0.003515 4.07438 5.09785 7.93008 -0.022630 -0.061282 -0.072994 12.13388 4.45315 7.93008 -0.022630 0.061282 -0.072994 3.96160 9.26088 9.12916 0.012590 -0.022538 -0.023575 12.02110 0.29012 9.12916 0.012590 0.022538 -0.023575 11.83686 5.62476 10.93225 -0.009843 -0.016053 0.007341 3.77736 3.92624 10.93225 -0.009843 0.016053 0.007341 11.71785 8.87098 6.29116 -0.040718 0.017426 -0.001090 3.65835 0.68002 6.29116 -0.040718 -0.017426 -0.001090 5.11862 3.07720 10.89740 -0.060705 0.030171 -0.038404 13.17812 6.47380 10.89740 -0.060705 -0.030171 -0.038404 5.14047 1.10071 6.57848 -0.041946 0.009376 0.016004 13.19997 8.45029 6.57848 -0.041946 -0.009376 0.016004 0.21130 0.99010 13.81526 0.081500 -0.019570 -0.032303 8.27080 8.56090 13.81526 0.081500 0.019570 -0.032303 0.22615 3.91268 3.72457 0.057024 -0.018269 0.013828 8.28565 5.63832 3.72457 0.057024 0.018269 0.013828 6.89234 5.42548 3.08519 0.017057 -0.029076 0.008724 14.95184 4.12552 3.08519 0.017057 0.029076 0.008724 6.82771 9.05281 14.11909 0.036301 -0.040687 -0.019217 14.88721 0.49819 14.11909 0.036301 0.040687 -0.019217 12.25720 3.41343 4.69258 0.029637 0.001447 -0.006061 4.19770 6.13757 4.69258 0.029637 -0.001447 -0.006061 12.26392 1.38992 12.57922 0.001648 0.019232 -0.010527 4.20442 8.16108 12.57922 0.001648 -0.019232 -0.010527 4.18757 6.57779 12.65599 -0.012344 -0.006626 -0.022665 12.24707 2.97321 12.65599 -0.012344 0.006626 -0.022665 4.15798 7.67158 4.41345 0.009744 0.039069 -0.003777 12.21748 1.87942 4.41345 0.009744 -0.039069 -0.003777 6.27032 5.28847 13.97963 -0.032478 -0.006338 0.009909 14.32982 4.26253 13.97963 -0.032478 0.006338 0.009909 7.42522 8.90150 3.16762 -0.086219 0.068393 0.125263 15.48472 0.64950 3.16762 -0.086219 -0.068393 0.125263 6.78083 4.44781 12.75759 -0.004481 0.021103 0.022453 14.84033 5.10319 12.75759 -0.004481 -0.021103 0.022453 6.88668 0.39551 4.20786 0.041612 0.029052 -0.030684 14.94618 9.15549 4.20786 0.041612 -0.029052 -0.030684 5.48838 6.48512 9.85859 -0.005966 0.000405 -0.013294 13.54788 3.06588 9.85859 -0.005966 -0.000405 -0.013294 5.38317 8.01397 7.27329 -0.019121 -0.024168 0.036852 13.44267 1.53703 7.27329 -0.019121 0.024168 0.036852 6.89367 5.72809 9.82926 -0.037487 0.029582 0.011434 14.95317 3.82291 9.82926 -0.037487 -0.029582 0.011434 6.82229 8.72388 7.32518 -0.036576 -0.017826 -0.022949 14.88179 0.82712 7.32518 -0.036576 0.017826 -0.022949 9.36102 6.16916 12.07186 0.022709 0.006756 -0.010086 1.30152 3.38184 12.07186 0.022709 -0.006756 -0.010086 9.28227 8.31968 5.36580 -0.050336 -0.015923 0.001135 1.22277 1.23132 5.36580 -0.050336 0.015923 0.001135 9.31533 6.77332 5.73637 0.023335 -0.037294 0.038674 1.25583 2.77768 5.73637 0.023335 0.037294 0.038674 9.44348 7.73617 11.84716 -0.002041 -0.034407 0.000444 1.38398 1.81483 11.84716 -0.002041 0.034407 0.000444 7.18991 5.20412 6.94441 -0.035317 0.006206 -0.068617 15.24941 4.34688 6.94441 -0.035317 -0.006206 -0.068617 7.21294 9.11103 10.35772 0.015482 0.014353 -0.038663 15.27244 0.43997 10.35772 0.015482 -0.014353 -0.038663 6.73776 4.53516 5.58501 -0.008799 -0.088233 -0.026537 14.79726 5.01584 5.58501 -0.008799 0.088233 -0.026537 6.68694 0.40712 11.57975 0.004817 -0.035603 -0.017325 14.74644 9.14388 11.57975 0.004817 0.035603 -0.017325 ----------------------------------------------------------------------------------- total drift: 0.141879 -0.000000 0.131524 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7442874201 eV energy without entropy= -647.7442874201 energy(sigma->0) = -647.74428742 d Force = 0.2918004E-02[-0.953E-03, 0.679E-02] d Energy = 0.2924762E-02-0.676E-05 d Force =-0.4126109E+02[-0.412E+02,-0.413E+02] d Ewald =-0.4126111E+02 0.202E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1444063E-03 (-0.2854629E-01) number of electron 479.9999983 magnetization augmentation part 17.5189548 magnetization free energy = -0.640223671854E+03 energy without entropy= -0.640223671854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6520467E-03 (-0.6955216E-03) number of electron 479.9999983 magnetization augmentation part 17.5188520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8632 0.8632 free energy = -0.640224323901E+03 energy without entropy= -0.640224323901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.1033668E-04 (-0.1010745E-04) number of electron 479.9999983 magnetization augmentation part 17.5188520 magnetization free energy = -0.640224313564E+03 energy without entropy= -0.640224313564E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1839 2 -40.1839 3 -39.4408 4 -39.4408 5 -38.7180 6 -38.7180 7 -42.5431 8 -42.5431 9 -43.5008 10 -43.5008 11 -42.3707 12 -42.3707 13 -97.4454 14 -97.4454 15 -97.6818 16 -97.6818 17 -96.2001 18 -96.2001 19 -97.7087 20 -97.7087 21 -96.4031 22 -96.4031 23 -97.4239 24 -97.4239 25 -96.4308 26 -96.4308 27 -97.4781 28 -97.4781 29 -97.5598 30 -97.5598 31 -78.8219 32 -78.8219 33 -78.9117 34 -78.9117 35 -78.8573 36 -78.8573 37 -78.4706 38 -78.4706 39 -79.5107 40 -79.5107 41 -78.0331 42 -78.0331 43 -80.0924 44 -80.0924 45 -79.2147 46 -79.2147 47 -79.6129 48 -79.6129 49 -78.3161 50 -78.3161 51 -79.9521 52 -79.9521 53 -78.6466 54 -78.6466 55 -79.3236 56 -79.3236 57 -78.6500 58 -78.6500 59 -79.5596 60 -79.5596 61 -78.2250 62 -78.2250 63 -79.2753 64 -79.2753 65 -78.3682 66 -78.3682 67 -42.2975 68 -42.2975 69 -42.2536 70 -42.2536 71 -42.4006 72 -42.4006 73 -42.4318 74 -42.4318 75 -42.4714 76 -42.4714 77 -41.5377 78 -41.5377 79 -42.3053 80 -42.3053 81 -42.1409 82 -42.1409 83 -41.1636 84 -41.1636 85 -42.9346 86 -42.9346 87 -41.2751 88 -41.2751 89 -43.2231 90 -43.2231 91 -42.8777 92 -42.8777 93 -43.5343 94 -43.5343 95 -43.9362 96 -43.9362 97 -43.0563 98 -43.0563 99 -43.0849 100 -43.0849 101 -41.7007 102 -41.7007 103 -41.5618 104 -41.5618 105 -42.9533 106 -42.9533 107 -42.7024 108 -42.7024 109 -43.8787 110 -43.8787 111 -41.7214 112 -41.7214 113 -43.1266 114 -43.1266 115 -42.2809 116 -42.2809 117 -42.5042 118 -42.5042 119 -42.1432 120 -42.1432 121 -42.5059 122 -42.5059 123 -41.5271 124 -41.5271 125 -42.9547 126 -42.9547 127 -43.1655 128 -43.1655 129 -41.5559 130 -41.5559 131 -42.5162 132 -42.5162 133 -42.0278 134 -42.0278 135 -42.8219 136 -42.8219 137 -41.6450 138 -41.6450 E-fermi : -3.5365 XC(G=0): -3.6654 alpha+bet : -2.6498 Fermi energy: -3.5364632342 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9043 2.00000 2 -32.9043 2.00000 3 -32.1572 2.00000 4 -32.1572 2.00000 5 -31.4361 2.00000 6 -31.4361 2.00000 7 -24.7843 2.00000 8 -24.7841 2.00000 9 -24.5497 2.00000 10 -24.5495 2.00000 11 -24.2176 2.00000 12 -24.2106 2.00000 13 -24.1931 2.00000 14 -24.1911 2.00000 15 -24.1631 2.00000 16 -24.1562 2.00000 17 -23.9115 2.00000 18 -23.9114 2.00000 19 -23.8572 2.00000 20 -23.8558 2.00000 21 -23.8166 2.00000 22 -23.8164 2.00000 23 -23.5843 2.00000 24 -23.5822 2.00000 25 -23.5105 2.00000 26 -23.5074 2.00000 27 -23.3889 2.00000 28 -23.3884 2.00000 29 -23.3254 2.00000 30 -23.3251 2.00000 31 -23.2300 2.00000 32 -23.2300 2.00000 33 -23.0556 2.00000 34 -23.0552 2.00000 35 -22.9776 2.00000 36 -22.9773 2.00000 37 -22.8435 2.00000 38 -22.8422 2.00000 39 -22.7595 2.00000 40 -22.7587 2.00000 41 -22.5532 2.00000 42 -22.5529 2.00000 43 -17.3331 2.00000 44 -17.3317 2.00000 45 -17.2833 2.00000 46 -17.2735 2.00000 47 -17.1913 2.00000 48 -17.1900 2.00000 49 -17.1008 2.00000 50 -17.0863 2.00000 51 -17.0544 2.00000 52 -17.0375 2.00000 53 -17.0211 2.00000 54 -17.0082 2.00000 55 -16.4268 2.00000 56 -16.4260 2.00000 57 -16.3133 2.00000 58 -16.3130 2.00000 59 -16.2408 2.00000 60 -16.2356 2.00000 61 -16.0296 2.00000 62 -16.0284 2.00000 63 -15.9782 2.00000 64 -15.9758 2.00000 65 -15.8089 2.00000 66 -15.8077 2.00000 67 -15.6437 2.00000 68 -15.6416 2.00000 69 -15.6167 2.00000 70 -15.6163 2.00000 71 -15.5930 2.00000 72 -15.5907 2.00000 73 -14.9139 2.00000 74 -14.9131 2.00000 75 -14.8879 2.00000 76 -14.8871 2.00000 77 -14.8511 2.00000 78 -14.8510 2.00000 79 -12.4956 2.00000 80 -12.4844 2.00000 81 -12.3659 2.00000 82 -12.3650 2.00000 83 -12.1149 2.00000 84 -12.1109 2.00000 85 -12.0234 2.00000 86 -12.0098 2.00000 87 -11.9515 2.00000 88 -11.9208 2.00000 89 -11.7209 2.00000 90 -11.7155 2.00000 91 -11.6925 2.00000 92 -11.6751 2.00000 93 -11.6648 2.00000 94 -11.6603 2.00000 95 -11.4957 2.00000 96 -11.4907 2.00000 97 -11.3963 2.00000 98 -11.3580 2.00000 99 -11.2988 2.00000 100 -11.2921 2.00000 101 -11.2336 2.00000 102 -11.2095 2.00000 103 -11.1010 2.00000 104 -11.0972 2.00000 105 -10.9096 2.00000 106 -10.8999 2.00000 107 -10.8861 2.00000 108 -10.8676 2.00000 109 -10.7779 2.00000 110 -10.6723 2.00000 111 -10.5530 2.00000 112 -10.4825 2.00000 113 -10.3829 2.00000 114 -10.3817 2.00000 115 -10.2754 2.00000 116 -10.2373 2.00000 117 -9.6147 2.00000 118 -9.5574 2.00000 119 -9.3384 2.00000 120 -9.2893 2.00000 121 -9.2810 2.00000 122 -9.2562 2.00000 123 -9.2485 2.00000 124 -9.1872 2.00000 125 -9.1737 2.00000 126 -9.1682 2.00000 127 -8.8254 2.00000 128 -8.7478 2.00000 129 -8.7179 2.00000 130 -8.7093 2.00000 131 -8.6732 2.00000 132 -8.5716 2.00000 133 -8.5386 2.00000 134 -8.4708 2.00000 135 -8.4290 2.00000 136 -8.4130 2.00000 137 -8.4087 2.00000 138 -8.3928 2.00000 139 -8.2059 2.00000 140 -8.2037 2.00000 141 -8.1278 2.00000 142 -8.0305 2.00000 143 -7.9828 2.00000 144 -7.8780 2.00000 145 -7.8699 2.00000 146 -7.8683 2.00000 147 -7.7986 2.00000 148 -7.7985 2.00000 149 -7.6771 2.00000 150 -7.5441 2.00000 151 -7.1833 2.00000 152 -7.1715 2.00000 153 -6.8989 2.00000 154 -6.8928 2.00000 155 -6.6944 2.00000 156 -6.6719 2.00000 157 -6.5961 2.00000 158 -6.5653 2.00000 159 -6.5319 2.00000 160 -6.5295 2.00000 161 -6.3531 2.00000 162 -6.3433 2.00000 163 -6.2664 2.00000 164 -6.2112 2.00000 165 -6.2050 2.00000 166 -6.1899 2.00000 167 -6.0678 2.00000 168 -6.0493 2.00000 169 -5.9085 2.00000 170 -5.9068 2.00000 171 -5.8004 2.00000 172 -5.7943 2.00000 173 -5.7546 2.00000 174 -5.7147 2.00000 175 -5.6658 2.00000 176 -5.6148 2.00000 177 -5.6047 2.00000 178 -5.5866 2.00000 179 -5.5510 2.00000 180 -5.5372 2.00000 181 -5.5217 2.00000 182 -5.5094 2.00000 183 -5.4793 2.00000 184 -5.4706 2.00000 185 -5.4558 2.00000 186 -5.4508 2.00000 187 -5.4360 2.00000 188 -5.4167 2.00000 189 -5.3959 2.00000 190 -5.3916 2.00000 191 -5.3703 2.00000 192 -5.3641 2.00000 193 -5.3374 2.00000 194 -5.3194 2.00000 195 -5.3174 2.00000 196 -5.3091 2.00000 197 -5.2810 2.00000 198 -5.2752 2.00000 199 -5.2676 2.00000 200 -5.2592 2.00000 201 -5.2241 2.00000 202 -5.2131 2.00000 203 -5.2054 2.00000 204 -5.1801 2.00000 205 -5.1749 2.00000 206 -5.1633 2.00000 207 -5.1474 2.00000 208 -5.1369 2.00000 209 -5.1129 2.00000 210 -5.0924 2.00000 211 -5.0879 2.00000 212 -5.0761 2.00000 213 -5.0552 2.00000 214 -5.0549 2.00000 215 -5.0453 2.00000 216 -5.0407 2.00000 217 -4.9945 2.00000 218 -4.9891 2.00000 219 -4.9754 2.00000 220 -4.9633 2.00000 221 -4.8887 2.00000 222 -4.8873 2.00000 223 -4.3429 2.00000 224 -4.3411 2.00000 225 -4.3344 2.00000 226 -4.2963 2.00000 227 -4.2161 2.00000 228 -4.1405 2.00000 229 -4.1234 2.00000 230 -4.1120 2.00000 231 -4.0844 2.00000 232 -4.0680 2.00000 233 -4.0442 2.00000 234 -4.0405 2.00000 235 -4.0273 2.00000 236 -3.9491 2.00000 237 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2.26221 3.89428 -0.021550 0.002513 0.017218 12.08731 7.28879 3.89428 -0.021550 -0.002513 0.017218 1.22090 7.12829 6.52170 -0.016058 -0.010921 0.010675 9.28040 2.42271 6.52170 -0.016058 0.010921 0.010675 1.43235 7.21861 10.74052 0.000725 -0.000878 0.002093 9.49185 2.33239 10.74052 0.000725 0.000878 0.002093 4.07579 2.42957 8.58134 0.016683 -0.008527 0.025482 12.13529 7.12143 8.58134 0.016683 0.008527 0.025482 6.72436 7.23455 5.12202 -0.000231 0.007029 -0.000662 14.78386 2.31645 5.12202 -0.000231 -0.007029 -0.000662 6.78430 7.18816 12.16131 0.018810 -0.022782 -0.015253 14.84380 2.36284 12.16131 0.018810 0.022782 -0.015253 11.88896 2.35112 8.40567 0.007994 0.000044 -0.002322 3.82946 7.19988 8.40567 0.007994 -0.000044 -0.002322 2.57260 9.22024 4.63950 0.004432 0.028743 -0.005418 10.63210 0.33076 4.63950 0.004432 -0.028743 -0.005418 2.76827 4.99539 12.33755 -0.013281 -0.000746 0.007056 10.82777 4.55561 12.33755 -0.013281 0.000746 0.007056 2.41620 4.65674 4.83547 0.001427 -0.003484 -0.013496 10.47570 4.89426 4.83547 0.001427 0.003484 -0.013496 2.63708 0.12673 12.21354 -0.012367 -0.001605 0.004599 10.69658 9.42427 12.21354 -0.012367 0.001605 0.004599 6.93376 2.62190 4.38402 0.000968 0.016283 -0.006096 14.99326 6.92910 4.38402 0.000968 -0.016283 -0.006096 6.70748 2.43907 12.09505 -0.007640 0.005024 -0.006050 14.76698 7.11193 12.09505 -0.007640 -0.005024 -0.006050 0.22867 9.44395 8.51255 -0.000292 0.004850 -0.001026 8.28817 0.10705 8.51255 -0.000292 -0.004850 -0.001026 0.19189 4.99124 8.62609 0.000532 -0.023324 -0.012795 8.25139 4.55976 8.62609 0.000532 0.023324 -0.012795 2.03436 2.45368 8.37489 -0.046488 0.045443 -0.001932 10.09386 7.09732 8.37489 -0.046488 -0.045443 -0.001932 6.15104 2.31098 8.31277 0.007603 -0.010791 0.008052 14.21054 7.24002 8.31277 0.007603 0.010791 0.008052 4.09201 4.20554 7.50284 0.044120 -0.011137 0.102804 12.15151 5.34546 7.50284 0.044120 0.011137 0.102804 4.02759 0.61065 9.51602 -0.009782 0.004472 0.012689 12.08709 8.94035 9.51602 -0.009782 -0.004472 0.012689 4.21760 1.42083 6.62877 0.048878 -0.035307 0.017866 12.27710 8.13017 6.62877 0.048878 0.035307 0.017866 4.37432 3.40930 10.31908 0.089028 -0.050127 0.004550 12.43382 6.14170 10.31908 0.089028 0.050127 0.004550 7.49064 6.12287 3.41153 -0.025453 0.008193 0.015251 15.55014 3.42813 3.41153 -0.025453 -0.008193 0.015251 7.35464 8.25159 13.94263 -0.072395 0.038605 0.023012 15.41414 1.29941 13.94263 -0.072395 -0.038605 0.023012 4.77891 6.90431 4.47366 -0.046882 -0.015952 -0.006314 12.83841 2.64669 4.47366 -0.046882 0.015952 -0.006314 4.78915 7.36903 12.68467 -0.005588 0.032618 0.025777 12.84865 2.18197 12.68467 -0.005588 -0.032618 0.025777 6.81134 8.99864 3.91808 0.034828 -0.081808 -0.063957 14.87084 0.55236 3.91808 0.034828 0.081808 -0.063957 6.77696 5.36184 13.15654 0.009382 -0.005700 -0.050734 14.83646 4.18916 13.15654 0.009382 0.005700 -0.050734 6.11190 8.39170 6.70592 0.071178 0.024538 -0.002302 14.17140 1.15930 6.70592 0.071178 -0.024538 -0.002302 6.32944 6.35115 10.34377 0.042252 -0.025402 -0.021816 14.38894 3.19985 10.34377 0.042252 0.025402 -0.021816 8.71798 7.52814 5.54985 0.024616 0.080490 -0.025555 0.65848 2.02286 5.54985 0.024616 -0.080490 -0.025555 8.82285 6.96077 11.81519 -0.029131 0.003730 0.006934 0.76335 2.59023 11.81519 -0.029131 -0.003730 0.006934 6.78139 5.39996 6.05726 0.021426 0.116040 0.091081 14.84089 4.15104 6.05726 0.021426 -0.116040 0.091081 6.78894 9.02878 11.23918 -0.004006 0.048042 0.060913 14.84844 0.52222 11.23918 -0.004006 -0.048042 0.060913 9.53687 6.30132 8.54736 0.027009 0.009577 0.002267 1.47737 3.24968 8.54736 0.027009 -0.009577 0.002267 9.53156 7.88693 8.55688 0.003414 0.026026 0.008061 1.47206 1.66407 8.55688 0.003414 -0.026026 0.008061 6.69362 3.11665 8.49277 -0.001425 0.017193 -0.000598 14.75312 6.43435 8.49277 -0.001425 -0.017193 -0.000598 6.70547 1.55273 8.61599 -0.019478 -0.005786 -0.003498 14.76497 7.99827 8.61599 -0.019478 0.005786 -0.003498 11.60733 5.26477 6.68652 -0.016641 -0.043218 -0.012621 3.54783 4.28623 6.68652 -0.016641 0.043218 -0.012621 11.70059 9.01878 10.43583 0.006965 -0.033565 0.000812 3.64109 0.53222 10.43583 0.006965 0.033565 0.000812 4.07464 5.09680 7.92974 -0.022157 -0.046649 -0.065364 12.13414 4.45420 7.92974 -0.022157 0.046649 -0.065364 3.96133 9.26013 9.12985 0.013264 -0.018658 -0.023313 12.02083 0.29087 9.12985 0.013264 0.018658 -0.023313 11.83698 5.62457 10.93209 -0.013614 -0.017661 0.004531 3.77748 3.92643 10.93209 -0.013614 0.017661 0.004531 11.71651 8.87082 6.29191 -0.045122 0.028662 -0.005991 3.65701 0.68018 6.29191 -0.045122 -0.028662 -0.005991 5.11808 3.07716 10.89664 -0.065047 0.031824 -0.045197 13.17758 6.47384 10.89664 -0.065047 -0.031824 -0.045197 5.13972 1.09785 6.57895 -0.026301 0.002320 0.014429 13.19922 8.45315 6.57895 -0.026301 -0.002320 0.014429 0.21210 0.98903 13.81290 0.090599 -0.024320 -0.031923 8.27160 8.56197 13.81290 0.090599 0.024320 -0.031923 0.22859 3.91157 3.72603 0.048853 -0.021633 0.009718 8.28809 5.63943 3.72603 0.048853 0.021633 0.009718 6.89496 5.42321 3.08723 0.012747 -0.035311 0.004483 14.95446 4.12779 3.08723 0.012747 0.035311 0.004483 6.82897 9.05376 14.11768 0.027176 -0.024002 -0.014735 14.88847 0.49724 14.11768 0.027176 0.024002 -0.014735 12.25773 3.41321 4.69215 0.028794 -0.000985 -0.006838 4.19823 6.13779 4.69215 0.028794 0.000985 -0.006838 12.26417 1.38975 12.57936 -0.000916 0.019273 -0.011317 4.20467 8.16125 12.57936 -0.000916 -0.019273 -0.011317 4.18727 6.57760 12.65529 -0.010586 -0.002060 -0.023052 12.24677 2.97340 12.65529 -0.010586 0.002060 -0.023052 4.15764 7.67199 4.41327 0.008129 0.038590 -0.003631 12.21714 1.87901 4.41327 0.008129 -0.038590 -0.003631 6.26857 5.28833 13.97905 -0.031172 -0.004279 0.008748 14.32807 4.26267 13.97905 -0.031172 0.004279 0.008748 7.42666 8.90174 3.16832 -0.072198 0.064619 0.105662 15.48616 0.64926 3.16832 -0.072198 -0.064619 0.105662 6.78037 4.44798 12.75791 -0.002711 0.016002 0.017583 14.83987 5.10302 12.75791 -0.002711 -0.016002 0.017583 6.88652 0.39543 4.20753 0.040001 0.016610 -0.033374 14.94602 9.15557 4.20753 0.040001 -0.016610 -0.033374 5.48861 6.48537 9.85819 -0.000238 0.001569 -0.006349 13.54811 3.06563 9.85819 -0.000238 -0.001569 -0.006349 5.38330 8.01344 7.27311 -0.015084 -0.021576 0.033082 13.44280 1.53756 7.27311 -0.015084 0.021576 0.033082 6.89328 5.72820 9.82900 -0.031999 0.027355 0.012549 14.95278 3.82280 9.82900 -0.031999 -0.027355 0.012549 6.82240 8.72384 7.32482 -0.039573 -0.019489 -0.025933 14.88190 0.82716 7.32482 -0.039573 0.019489 -0.025933 9.36102 6.16894 12.07164 0.022047 0.002188 -0.010129 1.30152 3.38206 12.07164 0.022047 -0.002188 -0.010129 9.28166 8.32062 5.36694 -0.046784 -0.014700 -0.000131 1.22216 1.23038 5.36694 -0.046784 0.014700 -0.000131 9.31526 6.77450 5.73892 0.025354 -0.038550 0.038849 1.25576 2.77650 5.73892 0.025354 0.038550 0.038849 9.44379 7.73525 11.84703 0.000333 -0.026296 -0.000705 1.38429 1.81575 11.84703 0.000333 0.026296 -0.000705 7.18933 5.20486 6.94519 -0.033736 0.006990 -0.066877 15.24883 4.34614 6.94519 -0.033736 -0.006990 -0.066877 7.21324 9.11100 10.35720 0.010016 0.013594 -0.027789 15.27274 0.44000 10.35720 0.010016 -0.013594 -0.027789 6.73720 4.53582 5.58592 -0.008340 -0.079173 -0.022489 14.79670 5.01518 5.58592 -0.008340 0.079173 -0.022489 6.68738 0.40725 11.57960 0.004683 -0.037036 -0.019243 14.74688 9.14375 11.57960 0.004683 0.037036 -0.019243 ----------------------------------------------------------------------------------- total drift: 0.149088 -0.000000 0.156411 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7461488911 eV energy without entropy= -647.7461488911 energy(sigma->0) = -647.74614889 d Force = 0.1860421E-02[ 0.175E-02, 0.197E-02] d Energy = 0.1861471E-02-0.105E-05 d Force =-0.1292110E+02[-0.129E+02,-0.129E+02] d Ewald =-0.1292110E+02 0.234E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001861 1 .order -0.001860 -0.001972 -0.001748 (g-gl).g = 0.281E-01 g.g = 0.234E-01 gl.gl = 0.171E-01 g(Force) = 0.234E-01 g(Stress)= 0.000E+00 ortho =-0.187E-02 gamma = 1.64399 trial = 0.09709 opt step = 0.38838 (harmonic = 0.85544) maximal distance =0.01142828 next E = -647.752976 (d E = -0.00869) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4808758E-02 (-0.2535608E+00) number of electron 479.9999973 magnetization augmentation part 17.5189657 magnetization free energy = -0.640219515143E+03 energy without entropy= -0.640219515143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5326350E-02 (-0.5817257E-02) number of electron 479.9999973 magnetization augmentation part 17.5187986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8617 0.8617 free energy = -0.640224841493E+03 energy without entropy= -0.640224841493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1731911E-03 (-0.9657340E-04) number of electron 479.9999973 magnetization augmentation part 17.5192442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5948 1.0189 2.1707 free energy = -0.640224668302E+03 energy without entropy= -0.640224668302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1538947E-04 (-0.1121519E-03) number of electron 479.9999973 magnetization augmentation part 17.5198057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 2.2840 1.0006 0.7122 free energy = -0.640224683691E+03 energy without entropy= -0.640224683691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1771638E-04 (-0.1724148E-04) number of electron 479.9999973 magnetization augmentation part 17.5198057 magnetization free energy = -0.640224701408E+03 energy without entropy= -0.640224701408E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1840 2 -40.1840 3 -39.4406 4 -39.4406 5 -38.7235 6 -38.7235 7 -42.5533 8 -42.5533 9 -43.5062 10 -43.5062 11 -42.3782 12 -42.3782 13 -97.4498 14 -97.4498 15 -97.6835 16 -97.6835 17 -96.2063 18 -96.2063 19 -97.7130 20 -97.7130 21 -96.4035 22 -96.4035 23 -97.4281 24 -97.4281 25 -96.4337 26 -96.4337 27 -97.4858 28 -97.4858 29 -97.5634 30 -97.5634 31 -78.8283 32 -78.8283 33 -78.9196 34 -78.9196 35 -78.8748 36 -78.8748 37 -78.4689 38 -78.4689 39 -79.5241 40 -79.5241 41 -78.0406 42 -78.0406 43 -80.0872 44 -80.0872 45 -79.2212 46 -79.2212 47 -79.6189 48 -79.6189 49 -78.3211 50 -78.3211 51 -79.9617 52 -79.9617 53 -78.6522 54 -78.6522 55 -79.3265 56 -79.3265 57 -78.6496 58 -78.6496 59 -79.5642 60 -79.5642 61 -78.2287 62 -78.2287 63 -79.2806 64 -79.2806 65 -78.3709 66 -78.3709 67 -42.2972 68 -42.2972 69 -42.2504 70 -42.2504 71 -42.4121 72 -42.4121 73 -42.4407 74 -42.4407 75 -42.4847 76 -42.4847 77 -41.5403 78 -41.5403 79 -42.3380 80 -42.3380 81 -42.1334 82 -42.1334 83 -41.1718 84 -41.1718 85 -42.9545 86 -42.9545 87 -41.2800 88 -41.2800 89 -43.2446 90 -43.2446 91 -42.8819 92 -42.8819 93 -43.5133 94 -43.5133 95 -43.9327 96 -43.9327 97 -43.0722 98 -43.0722 99 -43.0933 100 -43.0933 101 -41.7075 102 -41.7075 103 -41.5591 104 -41.5591 105 -42.9583 106 -42.9583 107 -42.7031 108 -42.7031 109 -43.9017 110 -43.9017 111 -41.7316 112 -41.7316 113 -43.1271 114 -43.1271 115 -42.2743 116 -42.2743 117 -42.5029 118 -42.5029 119 -42.1468 120 -42.1468 121 -42.5077 122 -42.5077 123 -41.5354 124 -41.5354 125 -42.9612 126 -42.9612 127 -43.1782 128 -43.1782 129 -41.5663 130 -41.5663 131 -42.5261 132 -42.5261 133 -42.0225 134 -42.0225 135 -42.8229 136 -42.8229 137 -41.6439 138 -41.6439 E-fermi : -3.5376 XC(G=0): -3.6652 alpha+bet : -2.6498 Fermi energy: -3.5375669756 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9047 2.00000 2 -32.9047 2.00000 3 -32.1572 2.00000 4 -32.1572 2.00000 5 -31.4415 2.00000 6 -31.4415 2.00000 7 -24.7771 2.00000 8 -24.7769 2.00000 9 -24.5615 2.00000 10 -24.5613 2.00000 11 -24.2325 2.00000 12 -24.2265 2.00000 13 -24.2009 2.00000 14 -24.1989 2.00000 15 -24.1705 2.00000 16 -24.1647 2.00000 17 -23.9228 2.00000 18 -23.9228 2.00000 19 -23.8609 2.00000 20 -23.8596 2.00000 21 -23.8184 2.00000 22 -23.8181 2.00000 23 -23.5979 2.00000 24 -23.5960 2.00000 25 -23.5242 2.00000 26 -23.5213 2.00000 27 -23.3954 2.00000 28 -23.3949 2.00000 29 -23.3288 2.00000 30 -23.3285 2.00000 31 -23.2335 2.00000 32 -23.2335 2.00000 33 -23.0523 2.00000 34 -23.0518 2.00000 35 -22.9757 2.00000 36 -22.9753 2.00000 37 -22.8461 2.00000 38 -22.8447 2.00000 39 -22.7682 2.00000 40 -22.7672 2.00000 41 -22.5612 2.00000 42 -22.5609 2.00000 43 -17.3361 2.00000 44 -17.3347 2.00000 45 -17.2868 2.00000 46 -17.2769 2.00000 47 -17.1951 2.00000 48 -17.1937 2.00000 49 -17.1081 2.00000 50 -17.0943 2.00000 51 -17.0579 2.00000 52 -17.0412 2.00000 53 -17.0248 2.00000 54 -17.0123 2.00000 55 -16.4274 2.00000 56 -16.4267 2.00000 57 -16.3148 2.00000 58 -16.3145 2.00000 59 -16.2414 2.00000 60 -16.2362 2.00000 61 -16.0309 2.00000 62 -16.0297 2.00000 63 -15.9782 2.00000 64 -15.9759 2.00000 65 -15.8152 2.00000 66 -15.8140 2.00000 67 -15.6439 2.00000 68 -15.6418 2.00000 69 -15.6166 2.00000 70 -15.6162 2.00000 71 -15.5934 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----------------------------------------------------------------------------------------------- -.236E+02 -.119E-09 -.792E+02 -.147E-12 0.142E-13 0.712E-11 0.237E+02 0.000E+00 0.793E+02 0.532E-02 0.557E-11 0.502E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02741 2.26068 3.89991 -0.023079 -0.000598 0.015099 12.08691 7.29032 3.89991 -0.023079 0.000598 0.015099 1.21954 7.12604 6.52172 -0.017816 -0.011746 0.010808 9.27904 2.42496 6.52172 -0.017816 0.011746 0.010808 1.43271 7.21929 10.73770 0.000401 0.002620 0.006212 9.49221 2.33171 10.73770 0.000401 -0.002620 0.006212 4.07611 2.43188 8.57892 0.002641 -0.053231 0.038850 12.13561 7.11912 8.57892 0.002641 0.053231 0.038850 6.72438 7.23588 5.11951 0.005194 -0.003394 0.005299 14.78388 2.31512 5.11951 0.005194 0.003394 0.005299 6.78422 7.18931 12.16236 0.023053 -0.030912 -0.025849 14.84372 2.36169 12.16236 0.023053 0.030912 -0.025849 11.88935 2.35185 8.40504 0.009497 0.002692 -0.004429 3.82985 7.19915 8.40504 0.009497 -0.002692 -0.004429 2.56864 9.21790 4.64167 0.008838 0.031506 -0.010133 10.62814 0.33310 4.64167 0.008838 -0.031506 -0.010133 2.76898 4.99667 12.33573 -0.012141 -0.001536 0.008606 10.82848 4.55433 12.33573 -0.012141 0.001536 0.008606 2.41443 4.65679 4.83701 0.008495 -0.003734 -0.014515 10.47393 4.89421 4.83701 0.008495 0.003734 -0.014515 2.63572 0.12776 12.21488 -0.014293 -0.002678 0.004760 10.69522 9.42324 12.21488 -0.014293 0.002678 0.004760 6.93327 2.62322 4.38491 0.000864 0.015016 -0.007921 14.99277 6.92778 4.38491 0.000864 -0.015016 -0.007921 6.70711 2.43861 12.09537 -0.010220 0.006628 -0.010554 14.76661 7.11239 12.09537 -0.010220 -0.006628 -0.010554 0.22957 9.44379 8.50992 -0.003703 0.004782 0.004052 8.28907 0.10721 8.50992 -0.003703 -0.004782 0.004052 0.19170 4.99212 8.62800 -0.001556 -0.024702 -0.017948 8.25120 4.55888 8.62800 -0.001556 0.024702 -0.017948 2.03268 2.45344 8.37515 -0.065213 0.044548 -0.000464 10.09218 7.09756 8.37515 -0.065213 -0.044548 -0.000464 6.15024 2.30983 8.31344 0.008025 0.001310 0.002909 14.20974 7.24117 8.31344 0.008025 -0.001310 0.002909 4.09126 4.20373 7.50195 0.047377 -0.040346 0.071419 12.15076 5.34727 7.50195 0.047377 0.040346 0.071419 4.02815 0.60919 9.51697 -0.018957 0.013773 -0.017247 12.08765 8.94181 9.51697 -0.018957 -0.013773 -0.017247 4.21838 1.41805 6.62756 0.023472 0.024158 0.046319 12.27788 8.13295 6.62756 0.023472 -0.024158 0.046319 4.37254 3.41014 10.31645 0.131121 -0.064202 0.039854 12.43204 6.14086 10.31645 0.131121 0.064202 0.039854 7.49558 6.12101 3.41159 -0.007026 0.003097 0.042456 15.55508 3.42999 3.41159 -0.007026 -0.003097 0.042456 7.35831 8.25506 13.94096 -0.084972 -0.010665 0.006280 15.41781 1.29594 13.94096 -0.084972 0.010665 0.006280 4.77867 6.90621 4.47170 -0.043201 -0.032645 0.012038 12.83817 2.64479 4.47170 -0.043201 0.032645 0.012038 4.78885 7.36860 12.68229 -0.003919 0.027299 0.039529 12.84835 2.18240 12.68229 -0.003919 -0.027299 0.039529 6.81330 8.99729 3.91652 -0.008399 -0.008034 0.008520 14.87280 0.55371 3.91652 -0.008399 0.008034 0.008520 6.77581 5.36199 13.15718 0.001854 0.004903 -0.040027 14.83531 4.18901 13.15718 0.001854 -0.004903 -0.040027 6.11179 8.39149 6.70482 0.064576 0.026337 0.010317 14.17129 1.15951 6.70482 0.064576 -0.026337 0.010317 6.33033 6.35240 10.34359 0.007401 -0.021820 -0.041847 14.38983 3.19860 10.34359 0.007401 0.021820 -0.041847 8.71788 7.52942 5.55020 0.000983 0.060457 -0.021095 0.65838 2.02158 5.55020 0.000983 -0.060457 -0.021095 8.82324 6.95923 11.81218 -0.049169 -0.002082 0.010528 0.76374 2.59177 11.81218 -0.049169 0.002082 0.010528 6.77898 5.40264 6.06034 0.012389 0.086502 0.053195 14.83848 4.14836 6.06034 0.012389 -0.086502 0.053195 6.78932 9.02895 11.23830 0.013506 0.056496 0.029043 14.84882 0.52205 11.23830 0.013506 -0.056496 0.029043 9.53649 6.30045 8.54913 0.035239 0.027406 -0.000184 1.47699 3.25055 8.54913 0.035239 -0.027406 -0.000184 9.52899 7.88705 8.55827 0.020598 0.004926 0.002800 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13.97730 -0.028185 0.001951 0.004826 14.32281 4.26308 13.97730 -0.028185 -0.001951 0.004826 7.43098 8.90247 3.17044 -0.023809 0.052556 0.043391 15.49048 0.64853 3.17044 -0.023809 -0.052556 0.043391 6.77900 4.44849 12.75887 0.003152 0.002801 0.003969 14.83850 5.10251 12.75887 0.003152 -0.002801 0.003969 6.88602 0.39519 4.20654 0.036087 -0.024186 -0.042296 14.94552 9.15581 4.20654 0.036087 0.024186 -0.042296 5.48928 6.48613 9.85698 0.017440 0.005154 0.014498 13.54878 3.06487 9.85698 0.017440 -0.005154 0.014498 5.38368 8.01183 7.27257 -0.003241 -0.014117 0.023256 13.44318 1.53917 7.27257 -0.003241 0.014117 0.023256 6.89214 5.72854 9.82821 -0.014302 0.020164 0.015339 14.95164 3.82246 9.82821 -0.014302 -0.020164 0.015339 6.82272 8.72372 7.32371 -0.047330 -0.024306 -0.033907 14.88222 0.82728 7.32371 -0.047330 0.024306 -0.033907 9.36104 6.16828 12.07096 0.022239 -0.014283 -0.010096 1.30154 3.38272 12.07096 0.022239 0.014283 -0.010096 9.27983 8.32346 5.37035 -0.033959 -0.007437 -0.004099 1.22033 1.22754 5.37035 -0.033959 0.007437 -0.004099 9.31505 6.77803 5.74658 0.031760 -0.042144 0.040567 1.25555 2.77297 5.74658 0.031760 0.042144 0.040567 9.44470 7.73248 11.84665 0.009690 -0.000627 -0.004063 1.38520 1.81852 11.84665 0.009690 0.000627 -0.004063 7.18760 5.20707 6.94751 -0.027482 0.008502 -0.055555 15.24710 4.34393 6.94751 -0.027482 -0.008502 -0.055555 7.21415 9.11093 10.35564 -0.007016 0.010631 0.006708 15.27365 0.44007 10.35564 -0.007016 -0.010631 0.006708 6.73551 4.53779 5.58864 -0.006277 -0.050326 -0.007636 14.79501 5.01321 5.58864 -0.006277 0.050326 -0.007636 6.68869 0.40764 11.57916 0.004960 -0.043848 -0.025629 14.74819 9.14336 11.57916 0.004960 0.043848 -0.025629 ----------------------------------------------------------------------------------- total drift: 0.106861 -0.000000 0.187348 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7498220768 eV energy without entropy= -647.7498220768 energy(sigma->0) = -647.74982208 d Force = 0.3712381E-02[ 0.218E-02, 0.525E-02] d Energy = 0.3673186E-02 0.392E-04 d Force =-0.3871149E+02[-0.387E+02,-0.388E+02] d Ewald =-0.3871150E+02 0.103E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2841129E-01 (-0.1023297E+01) number of electron 479.9999944 magnetization augmentation part 17.5185968 magnetization free energy = -0.640196272404E+03 energy without entropy= -0.640196272404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2209158E-01 (-0.2388940E-01) number of electron 479.9999944 magnetization augmentation part 17.5187553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8479 0.8479 free energy = -0.640218363988E+03 energy without entropy= -0.640218363988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8057717E-03 (-0.3848037E-03) number of electron 479.9999944 magnetization augmentation part 17.5192849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5897 1.0154 2.1639 free energy = -0.640217558217E+03 energy without entropy= -0.640217558217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.5297120E-04 (-0.4722449E-03) number of electron 479.9999944 magnetization augmentation part 17.5199828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 2.2583 1.0035 0.7149 free energy = -0.640217505246E+03 energy without entropy= -0.640217505246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4854354E-04 (-0.7567041E-04) number of electron 479.9999944 magnetization augmentation part 17.5199828 magnetization free energy = -0.640217553789E+03 energy without entropy= -0.640217553789E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1835 2 -40.1835 3 -39.4402 4 -39.4402 5 -38.7318 6 -38.7318 7 -42.5701 8 -42.5701 9 -43.5153 10 -43.5153 11 -42.3900 12 -42.3900 13 -97.4561 14 -97.4561 15 -97.6865 16 -97.6865 17 -96.2159 18 -96.2159 19 -97.7208 20 -97.7208 21 -96.4028 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----------------------------------------------------------------------------------------------- -.231E+02 0.190E-10 -.831E+02 -.167E-12 -.171E-12 -.449E-11 0.232E+02 0.000E+00 0.832E+02 0.100E-01 -.622E-11 0.594E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02661 2.25762 3.91115 -0.033227 -0.001888 0.002111 12.08611 7.29338 3.91115 -0.033227 0.001888 0.002111 1.21682 7.12155 6.52177 -0.016660 -0.013248 0.013693 9.27632 2.42945 6.52177 -0.016660 0.013248 0.013693 1.43342 7.22063 10.73207 -0.003580 0.011081 0.014016 9.49292 2.33037 10.73207 -0.003580 -0.011081 0.014016 4.07674 2.43650 8.57410 -0.019842 -0.144079 0.067346 12.13624 7.11450 8.57410 -0.019842 0.144079 0.067346 6.72440 7.23853 5.11449 0.012646 -0.027237 0.017360 14.78390 2.31247 5.11449 0.012646 0.027237 0.017360 6.78406 7.19160 12.16445 0.029456 -0.048867 -0.050418 14.84356 2.35940 12.16445 0.029456 0.048867 -0.050418 11.89012 2.35331 8.40378 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0.005156 -0.010326 1.21667 1.22187 5.37718 -0.011577 -0.005156 -0.010326 9.31463 6.78509 5.76190 0.038932 -0.042761 0.043698 1.25513 2.76591 5.76190 0.038932 0.042761 0.043698 9.44654 7.72694 11.84589 0.026790 0.049623 -0.010243 1.38704 1.82406 11.84589 0.026790 -0.049623 -0.010243 7.18414 5.21148 6.95215 -0.016188 0.011937 -0.035114 15.24364 4.33952 6.95215 -0.016188 -0.011937 -0.035114 7.21598 9.11078 10.35253 -0.041326 0.005391 0.074946 15.27548 0.44022 10.35253 -0.041326 -0.005391 0.074946 6.73213 4.54173 5.59409 -0.003732 0.005505 0.020858 14.79163 5.00927 5.59409 -0.003732 -0.005505 0.020858 6.69132 0.40843 11.57827 0.004597 -0.056639 -0.037581 14.75082 9.14257 11.57827 0.004597 0.056639 -0.037581 ----------------------------------------------------------------------------------- total drift: 0.123126 0.000000 0.198003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7491690552 eV energy without entropy= -647.7491690552 energy(sigma->0) = -647.74916906 d Force =-0.7730801E-03[-0.590E-02, 0.436E-02] d Energy =-0.6530216E-03-0.120E-03 d Force =-0.7718950E+02[-0.770E+02,-0.773E+02] d Ewald =-0.7718956E+02 0.607E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1311430E-02 (-0.3373976E+00) number of electron 479.9999962 magnetization augmentation part 17.5210846 magnetization free energy = -0.640216193815E+03 energy without entropy= -0.640216193815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7175961E-02 (-0.7744522E-02) number of electron 479.9999962 magnetization augmentation part 17.5216775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8362 0.8362 free energy = -0.640223369776E+03 energy without entropy= -0.640223369776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2913043E-03 (-0.1242195E-03) number of electron 479.9999962 magnetization augmentation part 17.5205650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5558 1.0241 2.0874 free energy = -0.640223078472E+03 energy without entropy= -0.640223078472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.3423102E-05 (-0.1537530E-03) number of electron 479.9999962 magnetization augmentation part 17.5193586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 2.2348 1.0064 0.7737 free energy = -0.640223075049E+03 energy without entropy= -0.640223075049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1911238E-04 (-0.2539549E-04) number of electron 479.9999962 magnetization augmentation part 17.5193586 magnetization free energy = -0.640223094161E+03 energy without entropy= -0.640223094161E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1880 2 -40.1880 3 -39.4438 4 -39.4438 5 -38.7314 6 -38.7314 7 -42.5667 8 -42.5667 9 -43.5143 10 -43.5143 11 -42.3865 12 -42.3865 13 -97.4569 14 -97.4569 15 -97.6905 16 -97.6905 17 -96.2144 18 -96.2144 19 -97.7203 20 -97.7203 21 -96.4076 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----------------------------------------------------------------------------------------------- -.235E+02 -.122E-09 -.807E+02 0.101E-12 0.284E-13 0.554E-12 0.237E+02 0.000E+00 0.809E+02 -.150E-01 0.111E-10 0.198E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02707 2.25938 3.90468 -0.026207 -0.000646 0.010222 12.08657 7.29162 3.90468 -0.026207 0.000646 0.010222 1.21838 7.12413 6.52174 -0.017504 -0.012258 0.012980 9.27788 2.42687 6.52174 -0.017504 0.012258 0.012980 1.43301 7.21986 10.73531 -0.000010 0.004770 0.007899 9.49251 2.33114 10.73531 -0.000010 -0.004770 0.007899 4.07638 2.43384 8.57687 -0.008379 -0.091867 0.051366 12.13588 7.11716 8.57687 -0.008379 0.091867 0.051366 6.72439 7.23700 5.11738 0.008932 -0.012836 0.008724 14.78389 2.31400 5.11738 0.008932 0.012836 0.008724 6.78415 7.19028 12.16325 0.026874 -0.036826 -0.032762 14.84365 2.36072 12.16325 0.026874 0.036826 -0.032762 11.88968 2.35247 8.40450 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6.25884 5.28757 13.97581 -0.025022 0.007343 0.001343 14.31834 4.26343 13.97581 -0.025022 -0.007343 0.001343 7.43464 8.90310 3.17223 0.015641 0.042856 -0.007625 15.49414 0.64790 3.17223 0.015641 -0.042856 -0.007625 6.77784 4.44893 12.75969 0.007707 -0.009575 -0.007561 14.83734 5.10207 12.75969 0.007707 0.009575 -0.007561 6.88561 0.39499 4.20569 0.032832 -0.056780 -0.049158 14.94511 9.15601 4.20569 0.032832 0.056780 -0.049158 5.48984 6.48677 9.85595 0.032633 0.008620 0.032822 13.54934 3.06423 9.85595 0.032633 -0.008620 0.032822 5.38400 8.01047 7.27210 0.006931 -0.007900 0.014458 13.44350 1.54053 7.27210 0.006931 0.007900 0.014458 6.89117 5.72883 9.82755 -0.000312 0.015063 0.019059 14.95067 3.82217 9.82755 -0.000312 -0.015063 0.019059 6.82299 8.72361 7.32277 -0.054954 -0.028576 -0.041087 14.88249 0.82739 7.32277 -0.054954 0.028576 -0.041087 9.36106 6.16771 12.07039 0.020845 -0.026488 -0.010154 1.30156 3.38329 12.07039 0.020845 0.026488 -0.010154 9.27828 8.32587 5.37325 -0.024938 -0.002859 -0.006625 1.21878 1.22513 5.37325 -0.024938 0.002859 -0.006625 9.31487 6.78103 5.75309 0.035562 -0.043097 0.042228 1.25537 2.76997 5.75309 0.035562 0.043097 0.042228 9.44548 7.73013 11.84633 0.016630 0.020072 -0.006480 1.38598 1.82087 11.84633 0.016630 -0.020072 -0.006480 7.18613 5.20894 6.94948 -0.023594 0.010745 -0.048409 15.24563 4.34206 6.94948 -0.023594 -0.010745 -0.048409 7.21493 9.11086 10.35432 -0.021967 0.008417 0.036381 15.27443 0.44014 10.35432 -0.021967 -0.008417 0.036381 6.73407 4.53946 5.59096 -0.004888 -0.026496 0.004133 14.79357 5.01154 5.59096 -0.004888 0.026496 0.004133 6.68981 0.40798 11.57878 0.004847 -0.048715 -0.030267 14.74931 9.14302 11.57878 0.004847 0.048715 -0.030267 ----------------------------------------------------------------------------------- total drift: 0.100764 -0.000000 0.162814 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7509852343 eV energy without entropy= -647.7509852343 energy(sigma->0) = -647.75098523 d Force = 0.1596981E-02[-0.203E-03, 0.340E-02] d Energy = 0.1816179E-02-0.219E-03 d Force = 0.4437097E+02[ 0.444E+02, 0.443E+02] d Ewald = 0.4437098E+02-0.115E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1139356E-02 (-0.5476802E-01) number of electron 479.9999953 magnetization augmentation part 17.5175609 magnetization free energy = -0.640224214405E+03 energy without entropy= -0.640224214405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1169340E-02 (-0.1286225E-02) number of electron 479.9999953 magnetization augmentation part 17.5180861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8445 0.8445 free energy = -0.640225383745E+03 energy without entropy= -0.640225383745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6489361E-04 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0.00000 0.00000 vdW -9.41860 -8.64865 -8.18930 0.00000 0.00000 0.20837 ------------------------------------------------------------------------------------- Total -7.88659 -11.86864 -3.72890 0.00000 0.00000 -0.29545 in kB -3.15675 -4.75063 -1.49256 0.00000 0.00000 -0.11826 external pressure = -3.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.009482 -0.008793 -0.019023 7.21513 9.11091 10.35397 -0.019663 0.010605 0.030888 15.27463 0.44009 10.35397 -0.019663 -0.010605 0.030888 6.73325 4.54010 5.59224 -0.003849 0.015007 0.022250 14.79275 5.01090 5.59224 -0.003849 -0.015007 0.022250 6.69046 0.40768 11.57828 0.000962 -0.013912 -0.019664 14.74996 9.14332 11.57828 0.000962 0.013912 -0.019664 ----------------------------------------------------------------------------------- total drift: 0.108538 -0.000000 0.237148 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7548475153 eV energy without entropy= -647.7548475153 energy(sigma->0) = -647.75484752 d Force = 0.3857412E-02[ 0.249E-02, 0.522E-02] d Energy = 0.3862281E-02-0.487E-05 d Force =-0.1965654E+02[-0.197E+02,-0.197E+02] d Ewald =-0.1965653E+02-0.814E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003862 1 .order -0.003857 -0.005223 -0.002492 (g-gl).g = 0.152E-01 g.g = 0.251E-01 gl.gl = 0.234E-01 g(Force) = 0.251E-01 g(Stress)= 0.000E+00 ortho = 0.606E-03 gamma = 0.65069 trial = 0.20483 opt step = 0.39178 (harmonic = 0.39178) maximal distance =0.00821488 next E = -647.755980 (d E = -0.00499) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.1285200E-02 (-0.4472935E-01) number of electron 479.9999944 magnetization augmentation part 17.5165177 magnetization free energy = -0.640224098545E+03 energy without entropy= -0.640224098545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9090955E-03 (-0.1011639E-02) number of electron 479.9999944 magnetization augmentation part 17.5170270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9248 0.9248 free energy = -0.640225007640E+03 energy without entropy= -0.640225007640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.3712384E-04 (-0.2436816E-04) number of electron 479.9999944 magnetization augmentation part 17.5170270 magnetization free energy = -0.640224970516E+03 energy without entropy= -0.640224970516E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1860 2 -40.1860 3 -39.4438 4 -39.4438 5 -38.7328 6 -38.7328 7 -42.5694 8 -42.5694 9 -43.5181 10 -43.5181 11 -42.3897 12 -42.3897 13 -97.4599 14 -97.4599 15 -97.6945 16 -97.6945 17 -96.2216 18 -96.2216 19 -97.7228 20 -97.7228 21 -96.4104 22 -96.4104 23 -97.4348 24 -97.4348 25 -96.4263 26 -96.4263 27 -97.4952 28 -97.4952 29 -97.5672 30 -97.5672 31 -78.8377 32 -78.8377 33 -78.9303 34 -78.9303 35 -78.9059 36 -78.9059 37 -78.4661 38 -78.4661 39 -79.5363 40 -79.5363 41 -78.0642 42 -78.0642 43 -80.0771 44 -80.0771 45 -79.2171 46 -79.2171 47 -79.6296 48 -79.6296 49 -78.3273 50 -78.3273 51 -79.9842 52 -79.9842 53 -78.6586 54 -78.6586 55 -79.3405 56 -79.3405 57 -78.6569 58 -78.6569 59 -79.5751 60 -79.5751 61 -78.2392 62 -78.2392 63 -79.2955 64 -79.2955 65 -78.3775 66 -78.3775 67 -42.3286 68 -42.3286 69 -42.2574 70 -42.2574 71 -42.4220 72 -42.4220 73 -42.4550 74 -42.4550 75 -42.4876 76 -42.4876 77 -41.5411 78 -41.5411 79 -42.3730 80 -42.3730 81 -42.1286 82 -42.1286 83 -41.1627 84 -41.1627 85 -42.9470 86 -42.9470 87 -41.3524 88 -41.3524 89 -43.2569 90 -43.2569 91 -42.8304 92 -42.8304 93 -43.5043 94 -43.5043 95 -43.9029 96 -43.9029 97 -43.0790 98 -43.0790 99 -43.1260 100 -43.1260 101 -41.7240 102 -41.7240 103 -41.5575 104 -41.5575 105 -42.9624 106 -42.9624 107 -42.6975 108 -42.6975 109 -43.9324 110 -43.9324 111 -41.7421 112 -41.7421 113 -43.1510 114 -43.1510 115 -42.2885 116 -42.2885 117 -42.4934 118 -42.4934 119 -42.1692 120 -42.1692 121 -42.5428 122 -42.5428 123 -41.5423 124 -41.5423 125 -42.9918 126 -42.9918 127 -43.1682 128 -43.1682 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0.003217 -0.007236 0.010146 7.21531 9.11096 10.35365 -0.017805 0.012785 0.026584 15.27481 0.44004 10.35365 -0.017805 -0.012785 0.026584 6.73250 4.54069 5.59342 -0.002690 0.054108 0.040993 14.79200 5.01031 5.59342 -0.002690 -0.054108 0.040993 6.69105 0.40740 11.57782 -0.002617 0.019353 -0.008825 14.75055 9.14360 11.57782 -0.002617 -0.019353 -0.008825 ----------------------------------------------------------------------------------- total drift: 0.124196 -0.000000 0.204648 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7559904258 eV energy without entropy= -647.7559904258 energy(sigma->0) = -647.75599043 d Force = 0.1134825E-02[-0.494E-05, 0.227E-02] d Energy = 0.1142911E-02-0.809E-05 d Force =-0.1793596E+02[-0.179E+02,-0.179E+02] d Ewald =-0.1793595E+02-0.724E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8978713E-03 (-0.2120047E-01) number of electron 479.9999940 magnetization augmentation part 17.5166375 magnetization free energy = -0.640225905511E+03 energy without entropy= -0.640225905511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4389530E-03 (-0.4728869E-03) number of electron 479.9999940 magnetization augmentation part 17.5169114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9520 0.9520 free energy = -0.640226344464E+03 energy without entropy= -0.640226344464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1328361E-04 (-0.9572943E-05) number of electron 479.9999940 magnetization augmentation part 17.5169114 magnetization free energy = -0.640226331181E+03 energy without entropy= -0.640226331181E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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0.010086 -0.047352 6.79081 9.03026 11.23645 -0.004326 -0.033772 0.008895 14.85031 0.52074 11.23645 -0.004326 0.033772 0.008895 9.53653 6.29946 8.55280 -0.018688 -0.021000 0.016406 1.47703 3.25154 8.55280 -0.018688 0.021000 0.016406 9.52496 7.88691 8.56104 0.011826 -0.001755 0.004589 1.46546 1.66409 8.56104 0.011826 0.001755 0.004589 6.68722 3.11642 8.49392 0.012965 0.006182 0.003014 14.74672 6.43458 8.49392 0.012965 -0.006182 0.003014 6.70712 1.55151 8.61511 -0.018209 -0.008602 0.002006 14.76662 7.99949 8.61511 -0.018209 0.008602 0.002006 11.60578 5.26333 6.68343 0.014880 -0.009657 0.027820 3.54628 4.28767 6.68343 0.014880 0.009657 0.027820 11.69660 9.01651 10.43586 0.016026 -0.029163 -0.005243 3.63710 0.53449 10.43586 0.016026 0.029163 -0.005243 4.07638 5.08898 7.92625 -0.008853 0.015930 -0.011481 12.13588 4.46202 7.92625 -0.008853 -0.015930 -0.011481 3.95961 9.25401 9.13540 0.018468 0.017179 -0.015875 12.01911 0.29699 9.13540 0.018468 -0.017179 -0.015875 11.83717 5.62221 10.92993 0.005659 0.004606 -0.042591 3.77767 3.92879 10.92993 0.005659 -0.004606 -0.042591 11.70272 8.87155 6.29796 0.004440 -0.007328 0.009127 3.64322 0.67945 6.29796 0.004440 0.007328 0.009127 5.11177 3.07741 10.88827 0.067891 -0.027992 0.044481 13.17127 6.47359 10.88827 0.067891 0.027992 0.044481 5.13453 1.07109 6.58351 -0.027466 -0.006001 0.014320 13.19403 8.47991 6.58351 -0.027466 0.006001 0.014320 0.22224 0.97842 13.79094 -0.026321 0.008672 -0.003946 8.28174 8.57258 13.79094 -0.026321 -0.008672 -0.003946 0.25093 3.90023 3.73872 0.030516 -0.023594 -0.002830 8.31043 5.65077 3.73872 0.030516 0.023594 -0.002830 6.91913 5.40132 3.10541 0.046280 -0.016482 0.010968 14.97863 4.14968 3.10541 0.046280 0.016482 0.010968 6.83966 9.06430 14.10531 0.017847 0.003192 -0.004501 14.89916 0.48670 14.10531 0.017847 -0.003192 -0.004501 12.26285 3.41108 4.68806 -0.020747 0.017852 0.000423 4.20335 6.13992 4.68806 -0.020747 -0.017852 0.000423 12.26588 1.38876 12.58011 -0.019568 0.008780 -0.014944 4.20638 8.16224 12.58011 -0.019568 -0.008780 -0.014944 4.18471 6.57696 12.64811 0.005024 0.025695 -0.023073 12.24421 2.97404 12.64811 0.005024 -0.025695 -0.023073 4.15470 7.67673 4.41160 0.004405 0.004494 0.002202 12.21420 1.87427 4.41160 0.004405 -0.004494 0.002202 6.25221 5.28748 13.97353 -0.014532 0.015084 -0.012234 14.31171 4.26352 13.97353 -0.014532 -0.015084 -0.012234 7.43999 8.90534 3.17440 -0.009897 0.025501 0.011556 15.49949 0.64566 3.17440 -0.009897 -0.025501 0.011556 6.77661 4.44908 12.76039 0.011930 -0.001930 -0.010834 14.83611 5.10192 12.76039 0.011930 0.001930 -0.010834 6.88617 0.39318 4.20311 0.023348 0.015682 -0.005291 14.94567 9.15782 4.20311 0.023348 -0.015682 -0.005291 5.49126 6.48803 9.85549 -0.025461 0.016408 0.000122 13.55076 3.06297 9.85549 -0.025461 -0.016408 0.000122 5.38505 8.00858 7.27170 0.025794 0.004726 -0.004093 13.44455 1.54242 7.27170 0.025794 -0.004726 -0.004093 6.89022 5.72939 9.82707 0.025349 -0.012729 -0.002651 14.94972 3.82161 9.82707 0.025349 0.012729 -0.002651 6.82209 8.72275 7.32061 0.011994 0.000830 0.012997 14.88159 0.82825 7.32061 0.011994 -0.000830 0.012997 9.36158 6.16609 12.06917 -0.006173 -0.015499 -0.018838 1.30208 3.38491 12.06917 -0.006173 0.015499 -0.018838 9.27573 8.32948 5.37677 0.003351 0.021028 -0.012522 1.21623 1.22152 5.37677 0.003351 -0.021028 -0.012522 9.31524 6.78440 5.76305 -0.014418 0.029054 0.021862 1.25574 2.76660 5.76305 -0.014418 -0.029054 0.021862 9.44677 7.72751 11.84560 -0.022720 -0.003174 -0.011923 1.38727 1.82349 11.84560 -0.022720 0.003174 -0.011923 7.18363 5.21180 6.95105 -0.001637 0.011843 0.001858 15.24313 4.33920 6.95105 -0.001637 -0.011843 0.001858 7.21522 9.11113 10.35376 -0.006534 0.012495 0.002961 15.27472 0.43987 10.35376 -0.006534 -0.012495 0.002961 6.73201 4.54168 5.59463 -0.005705 0.026177 0.022478 14.79151 5.00932 5.59463 -0.005705 -0.026177 0.022478 6.69139 0.40746 11.57743 -0.003303 0.014514 -0.008189 14.75089 9.14354 11.57743 -0.003303 -0.014514 -0.008189 ----------------------------------------------------------------------------------- total drift: 0.173199 0.000000 0.171109 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7584670774 eV energy without entropy= -647.7584670774 energy(sigma->0) = -647.75846708 d Force = 0.2450375E-02[ 0.204E-02, 0.286E-02] d Energy = 0.2476652E-02-0.263E-04 d Force =-0.1145438E+02[-0.115E+02,-0.115E+02] d Ewald =-0.1145438E+02 0.154E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002477 1 .order -0.002450 -0.002858 -0.002043 (g-gl).g = 0.121E-01 g.g = 0.118E-01 gl.gl = 0.251E-01 g(Force) = 0.118E-01 g(Stress)= 0.000E+00 ortho =-0.264E-04 gamma = 0.48202 trial = 0.24222 opt step = 0.84967 (harmonic = 0.84967) maximal distance =0.00946367 next E = -647.761003 (d E = -0.00501) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3079443E-02 (-0.1343801E+00) number of electron 479.9999929 magnetization augmentation part 17.5151377 magnetization free energy = -0.640223265021E+03 energy without entropy= -0.640223265021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2802785E-02 (-0.3037479E-02) number of electron 479.9999929 magnetization augmentation part 17.5157175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9006 0.9006 free energy = -0.640226067806E+03 energy without entropy= -0.640226067806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1200336E-03 (-0.5864109E-04) number of electron 479.9999929 magnetization augmentation part 17.5162080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5260 1.0317 2.0202 free energy = -0.640225947773E+03 energy without entropy= -0.640225947773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.4768110E-05 (-0.4867485E-04) number of electron 479.9999929 magnetization augmentation part 17.5162080 magnetization free energy = -0.640225943005E+03 energy without entropy= -0.640225943005E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1813 2 -40.1813 3 -39.4448 4 -39.4448 5 -38.7413 6 -38.7413 7 -42.5763 8 -42.5763 9 -43.5236 10 -43.5236 11 -42.3966 12 -42.3966 13 -97.4675 14 -97.4675 15 -97.7023 16 -97.7023 17 -96.2280 18 -96.2280 19 -97.7199 20 -97.7199 21 -96.4203 22 -96.4203 23 -97.4276 24 -97.4276 25 -96.4334 26 -96.4334 27 -97.4983 28 -97.4983 29 -97.5758 30 -97.5758 31 -78.8474 32 -78.8474 33 -78.9333 34 -78.9333 35 -78.9018 36 -78.9018 37 -78.4884 38 -78.4884 39 -79.5370 40 -79.5370 41 -78.0761 42 -78.0761 43 -80.0730 44 -80.0730 45 -79.2123 46 -79.2123 47 -79.6314 48 -79.6314 49 -78.3350 50 -78.3350 51 -79.9982 52 -79.9982 53 -78.6616 54 -78.6616 55 -79.3527 56 -79.3527 57 -78.6644 58 -78.6644 59 -79.5774 60 -79.5774 61 -78.2440 62 -78.2440 63 -79.3011 64 -79.3011 65 -78.3883 66 -78.3883 67 -42.3365 68 -42.3365 69 -42.2765 70 -42.2765 71 -42.4276 72 -42.4276 73 -42.4535 74 -42.4535 75 -42.4931 76 -42.4931 77 -41.5550 78 -41.5550 79 -42.3475 80 -42.3475 81 -42.1509 82 -42.1509 83 -41.1869 84 -41.1869 85 -42.9306 86 -42.9306 87 -41.3749 88 -41.3749 89 -43.2187 90 -43.2187 91 -42.8409 92 -42.8409 93 -43.4982 94 -43.4982 95 -43.9023 96 -43.9023 97 -43.0189 98 -43.0189 99 -43.1217 100 -43.1217 101 -41.7282 102 -41.7282 103 -41.5711 104 -41.5711 105 -42.9683 106 -42.9683 107 -42.7151 108 -42.7151 109 -43.9215 110 -43.9215 111 -41.7286 112 -41.7286 113 -43.1935 114 -43.1935 115 -42.3096 116 -42.3096 117 -42.5226 118 -42.5226 119 -42.1696 120 -42.1696 121 -42.5591 122 -42.5591 123 -41.5416 124 -41.5416 125 -42.9718 126 -42.9718 127 -43.1889 128 -43.1889 129 -41.5664 130 -41.5664 131 -42.5589 132 -42.5589 133 -42.0614 134 -42.0614 135 -42.8430 136 -42.8430 137 -41.6695 138 -41.6695 E-fermi : -3.5404 XC(G=0): -3.6686 alpha+bet : -2.6498 Fermi energy: -3.5403561043 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9024 2.00000 2 -32.9024 2.00000 3 -32.1618 2.00000 4 -32.1618 2.00000 5 -31.4591 2.00000 6 -31.4591 2.00000 7 -24.7660 2.00000 8 -24.7658 2.00000 9 -24.6067 2.00000 10 -24.6067 2.00000 11 -24.2303 2.00000 12 -24.2230 2.00000 13 -24.2048 2.00000 14 -24.2046 2.00000 15 -24.1769 2.00000 16 -24.1678 2.00000 17 -23.8900 2.00000 18 -23.8884 2.00000 19 -23.8873 2.00000 20 -23.8872 2.00000 21 -23.8497 2.00000 22 -23.8495 2.00000 23 -23.6140 2.00000 24 -23.6119 2.00000 25 -23.5421 2.00000 26 -23.5389 2.00000 27 -23.4208 2.00000 28 -23.4202 2.00000 29 -23.3470 2.00000 30 -23.3467 2.00000 31 -23.2515 2.00000 32 -23.2515 2.00000 33 -23.0676 2.00000 34 -23.0670 2.00000 35 -23.0023 2.00000 36 -23.0019 2.00000 37 -22.8615 2.00000 38 -22.8602 2.00000 39 -22.7792 2.00000 40 -22.7784 2.00000 41 -22.6142 2.00000 42 -22.6139 2.00000 43 -17.3501 2.00000 44 -17.3485 2.00000 45 -17.2975 2.00000 46 -17.2884 2.00000 47 -17.2078 2.00000 48 -17.2067 2.00000 49 -17.1220 2.00000 50 -17.1075 2.00000 51 -17.0660 2.00000 52 -17.0475 2.00000 53 -17.0324 2.00000 54 -17.0214 2.00000 55 -16.4256 2.00000 56 -16.4250 2.00000 57 -16.3146 2.00000 58 -16.3143 2.00000 59 -16.2401 2.00000 60 -16.2349 2.00000 61 -16.0297 2.00000 62 -16.0280 2.00000 63 -15.9918 2.00000 64 -15.9888 2.00000 65 -15.8370 2.00000 66 -15.8357 2.00000 67 -15.6486 2.00000 68 -15.6464 2.00000 69 -15.6213 2.00000 70 -15.6208 2.00000 71 -15.5983 2.00000 72 -15.5958 2.00000 73 -14.9362 2.00000 74 -14.9354 2.00000 75 -14.9112 2.00000 76 -14.9105 2.00000 77 -14.8750 2.00000 78 -14.8748 2.00000 79 -12.4812 2.00000 80 -12.4671 2.00000 81 -12.3846 2.00000 82 -12.3832 2.00000 83 -12.1458 2.00000 84 -12.1363 2.00000 85 -12.0266 2.00000 86 -12.0123 2.00000 87 -11.9876 2.00000 88 -11.9619 2.00000 89 -11.7466 2.00000 90 -11.7402 2.00000 91 -11.7103 2.00000 92 -11.6947 2.00000 93 -11.6405 2.00000 94 -11.6355 2.00000 95 -11.5285 2.00000 96 -11.5283 2.00000 97 -11.4079 2.00000 98 -11.3683 2.00000 99 -11.3143 2.00000 100 -11.3049 2.00000 101 -11.2698 2.00000 102 -11.2436 2.00000 103 -11.1011 2.00000 104 -11.0968 2.00000 105 -10.9277 2.00000 106 -10.9184 2.00000 107 -10.9051 2.00000 108 -10.8898 2.00000 109 -10.7834 2.00000 110 -10.6854 2.00000 111 -10.5470 2.00000 112 -10.4812 2.00000 113 -10.4293 2.00000 114 -10.4284 2.00000 115 -10.2979 2.00000 116 -10.2610 2.00000 117 -9.6484 2.00000 118 -9.5926 2.00000 119 -9.3622 2.00000 120 -9.3396 2.00000 121 -9.2942 2.00000 122 -9.2870 2.00000 123 -9.2611 2.00000 124 -9.1911 2.00000 125 -9.1653 2.00000 126 -9.1616 2.00000 127 -8.8437 2.00000 128 -8.7716 2.00000 129 -8.7489 2.00000 130 -8.7456 2.00000 131 -8.6848 2.00000 132 -8.5961 2.00000 133 -8.5643 2.00000 134 -8.5050 2.00000 135 -8.4774 2.00000 136 -8.4252 2.00000 137 -8.4209 2.00000 138 -8.4209 2.00000 139 -8.2173 2.00000 140 -8.2167 2.00000 141 -8.1466 2.00000 142 -8.0552 2.00000 143 -8.0013 2.00000 144 -7.8965 2.00000 145 -7.8922 2.00000 146 -7.8876 2.00000 147 -7.8422 2.00000 148 -7.8422 2.00000 149 -7.7079 2.00000 150 -7.5737 2.00000 151 -7.1829 2.00000 152 -7.1715 2.00000 153 -6.9284 2.00000 154 -6.9220 2.00000 155 -6.7249 2.00000 156 -6.6958 2.00000 157 -6.6260 2.00000 158 -6.5905 2.00000 159 -6.5563 2.00000 160 -6.5534 2.00000 161 -6.3797 2.00000 162 -6.3705 2.00000 163 -6.2866 2.00000 164 -6.2190 2.00000 165 -6.2134 2.00000 166 -6.2126 2.00000 167 -6.0864 2.00000 168 -6.0686 2.00000 169 -5.9333 2.00000 170 -5.9324 2.00000 171 -5.8235 2.00000 172 -5.8168 2.00000 173 -5.7807 2.00000 174 -5.7367 2.00000 175 -5.6810 2.00000 176 -5.6316 2.00000 177 -5.6272 2.00000 178 -5.6066 2.00000 179 -5.5702 2.00000 180 -5.5576 2.00000 181 -5.5408 2.00000 182 -5.5276 2.00000 183 -5.4955 2.00000 184 -5.4835 2.00000 185 -5.4770 2.00000 186 -5.4652 2.00000 187 -5.4527 2.00000 188 -5.4337 2.00000 189 -5.4143 2.00000 190 -5.4086 2.00000 191 -5.3827 2.00000 192 -5.3787 2.00000 193 -5.3541 2.00000 194 -5.3399 2.00000 195 -5.3371 2.00000 196 -5.3262 2.00000 197 -5.2983 2.00000 198 -5.2921 2.00000 199 -5.2811 2.00000 200 -5.2760 2.00000 201 -5.2358 2.00000 202 -5.2299 2.00000 203 -5.2206 2.00000 204 -5.1985 2.00000 205 -5.1873 2.00000 206 -5.1822 2.00000 207 -5.1697 2.00000 208 -5.1575 2.00000 209 -5.1302 2.00000 210 -5.1097 2.00000 211 -5.1063 2.00000 212 -5.0956 2.00000 213 -5.0774 2.00000 214 -5.0753 2.00000 215 -5.0645 2.00000 216 -5.0607 2.00000 217 -5.0068 2.00000 218 -5.0039 2.00000 219 -4.9869 2.00000 220 -4.9849 2.00000 221 -4.9150 2.00000 222 -4.9124 2.00000 223 -4.3535 2.00000 224 -4.3494 2.00000 225 -4.3487 2.00000 226 -4.3134 2.00000 227 -4.2289 2.00000 228 -4.1562 2.00000 229 -4.1298 2.00000 230 -4.1266 2.00000 231 -4.0959 2.00000 232 -4.0838 2.00000 233 -4.0601 2.00000 234 -4.0578 2.00000 235 -4.0435 2.00000 236 -3.9605 2.00000 237 -3.9061 2.00000 238 -3.8785 2.00000 239 -3.8505 2.00000 240 -3.8503 2.00000 241 -0.1981 0.00000 242 0.4082 0.00000 243 0.7128 0.00000 244 0.8694 0.00000 245 1.2998 0.00000 246 1.3762 0.00000 247 1.4852 0.00000 248 1.5985 0.00000 249 1.7075 0.00000 250 1.7316 0.00000 251 1.7478 0.00000 252 2.0035 0.00000 253 2.1036 0.00000 254 2.1487 0.00000 255 2.1715 0.00000 256 2.1957 0.00000 257 2.2476 0.00000 258 2.3919 0.00000 259 2.4013 0.00000 260 2.4894 0.00000 261 2.5165 0.00000 262 2.6031 0.00000 263 2.6358 0.00000 264 2.7113 0.00000 265 2.7241 0.00000 266 2.7403 0.00000 267 2.8035 0.00000 268 2.8143 0.00000 269 2.9298 0.00000 270 2.9446 0.00000 271 3.0058 0.00000 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----------------------------------------------------------------------------------------------- -.235E+02 -.974E-10 -.832E+02 0.870E-13 -.227E-12 0.317E-11 0.237E+02 0.000E+00 0.831E+02 -.353E-01 0.159E-10 0.195E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02414 2.25663 3.91532 -0.024061 -0.001586 0.004850 12.08364 7.29437 3.91532 -0.024061 0.001586 0.004850 1.21459 7.11918 6.52283 -0.014413 -0.009743 0.012859 9.27409 2.43182 6.52283 -0.014413 0.009743 0.012859 1.43337 7.22157 10.73109 -0.006998 0.008220 0.011033 9.49287 2.32943 10.73109 -0.006998 -0.008220 0.011033 4.07591 2.42985 8.57685 -0.024893 -0.079518 0.035866 12.13541 7.12115 8.57685 -0.024893 0.079518 0.035866 6.72504 7.23808 5.11383 0.003304 -0.026383 0.010566 14.78454 2.31292 5.11383 0.003304 0.026383 0.010566 6.78591 7.18945 12.16221 0.007648 -0.027808 -0.027226 14.84541 2.36155 12.16221 0.007648 0.027808 -0.027226 11.89129 2.35424 8.40267 0.007131 0.008115 -0.009159 3.83179 7.19676 8.40267 0.007131 -0.008115 -0.009159 2.55907 9.21420 4.64653 0.010703 0.027910 -0.009170 10.61857 0.33680 4.64653 0.010703 -0.027910 -0.009170 2.77009 4.99964 12.33148 -0.011807 -0.008453 0.003477 10.82959 4.55136 12.33148 -0.011807 0.008453 0.003477 2.41075 4.65644 4.84020 0.015528 -0.002186 -0.011089 10.47025 4.89456 4.84020 0.015528 0.002186 -0.011089 2.63069 0.13036 12.21873 -0.015125 0.001941 -0.004669 10.69019 9.42064 12.21873 -0.015125 -0.001941 -0.004669 6.93195 2.62810 4.38663 -0.003024 0.017880 -0.012280 14.99145 6.92290 4.38663 -0.003024 -0.017880 -0.012280 6.70548 2.43804 12.09525 -0.001327 0.007608 -0.009021 14.76498 7.11296 12.09525 -0.001327 -0.007608 -0.009021 0.23159 9.44362 8.50356 -0.007384 -0.001598 0.011188 8.29109 0.10738 8.50356 -0.007384 0.001598 0.011188 0.19082 4.99262 8.63142 -0.009172 -0.020733 -0.021742 8.25032 4.55838 8.63142 -0.009172 0.020733 -0.021742 2.02576 2.45376 8.37521 0.087611 0.009759 -0.044133 10.08526 7.09724 8.37521 0.087611 -0.009759 -0.044133 6.14870 2.30770 8.31499 0.006234 -0.000106 -0.000823 14.20820 7.24330 8.31499 0.006234 0.000106 -0.000823 4.09015 4.19621 7.50058 -0.002666 0.101824 0.035800 12.14965 5.35479 7.50058 -0.002666 -0.101824 0.035800 4.02683 0.60669 9.51676 -0.032214 0.021560 0.021148 12.08633 8.94431 9.51676 -0.032214 -0.021560 0.021148 4.21821 1.41225 6.62799 0.052681 -0.134626 0.000212 12.27771 8.13875 6.62799 0.052681 0.134626 0.000212 4.37273 3.41107 10.31251 -0.052489 0.023877 -0.061716 12.43223 6.13993 10.31251 -0.052489 -0.023877 -0.061716 7.50885 6.11485 3.41582 -0.068829 0.029736 0.017879 15.56835 3.43615 3.41582 -0.068829 -0.029736 0.017879 7.36892 8.26235 13.93624 -0.093078 0.164533 0.039104 15.42842 1.28865 13.93624 -0.093078 -0.164533 0.039104 4.77650 6.91070 4.46687 0.022156 -0.007517 0.011395 12.83600 2.64030 4.46687 0.022156 0.007517 0.011395 4.78836 7.36818 12.67964 0.007413 0.037434 0.036936 12.84786 2.18282 12.67964 0.007413 -0.037434 0.036936 6.81605 8.99569 3.91548 0.046377 -0.068400 -0.091325 14.87555 0.55531 3.91548 0.046377 0.068400 -0.091325 6.77112 5.36347 13.15865 0.023048 -0.047866 -0.077289 14.83062 4.18753 13.15865 0.023048 0.047866 -0.077289 6.11222 8.39118 6.70252 -0.012372 -0.001279 -0.046975 14.17172 1.15982 6.70252 -0.012372 0.001279 -0.046975 6.33144 6.35558 10.34070 0.060863 -0.012933 0.030779 14.39094 3.19542 10.34070 0.060863 0.012933 0.030779 8.71749 7.53303 5.55055 0.008056 0.044596 -0.012769 0.65799 2.01797 5.55055 0.008056 -0.044596 -0.012769 8.82182 6.95424 11.80584 0.053417 0.005595 0.034400 0.76232 2.59676 11.80584 0.053417 -0.005595 0.034400 6.77320 5.41053 6.06646 0.030128 0.053031 0.033499 14.83270 4.14047 6.06646 0.030128 -0.053031 0.033499 6.79174 9.02997 11.23551 -0.044684 -0.008680 0.073393 14.85124 0.52103 11.23551 -0.044684 0.008680 0.073393 9.53640 6.29886 8.55439 -0.026618 -0.022324 0.018229 1.47690 3.25214 8.55439 -0.026618 0.022324 0.018229 9.52439 7.88654 8.56200 -0.013317 0.020487 0.011107 1.46489 1.66446 8.56200 -0.013317 -0.020487 0.011107 6.68625 3.11677 8.49424 0.014794 0.000550 0.005118 14.74575 6.43423 8.49424 0.014794 -0.000550 0.005118 6.70684 1.55072 8.61500 -0.020757 0.008494 -0.002180 14.76634 8.00028 8.61500 -0.020757 -0.008494 -0.002180 11.60583 5.26224 6.68362 0.003742 0.007436 0.006426 3.54633 4.28876 6.68362 0.003742 -0.007436 0.006426 11.69613 9.01485 10.43611 0.020373 -0.020907 -0.021589 3.63663 0.53615 10.43611 0.020373 0.020907 -0.021589 4.07626 5.08879 7.92519 0.000186 -0.051850 -0.027649 12.13576 4.46221 7.92519 0.000186 0.051850 -0.027649 3.95995 9.25333 9.13604 0.014444 0.004739 -0.017819 12.01945 0.29767 9.13604 0.014444 -0.004739 -0.017819 11.83712 5.62165 10.92807 -0.005279 -0.006619 -0.021413 3.77762 3.92935 10.92807 -0.005279 0.006619 -0.021413 11.69888 8.87263 6.29911 0.032820 -0.041481 0.023460 3.63938 0.67837 6.29911 0.032820 0.041481 0.023460 5.11119 3.07712 10.88662 0.087428 -0.032467 0.069031 13.17069 6.47388 10.88662 0.087428 0.032467 0.069031 5.13426 1.06432 6.58491 -0.132818 0.033683 0.018743 13.19376 8.48668 6.58491 -0.132818 -0.033683 0.018743 0.22444 0.97617 13.78579 0.030068 -0.014180 -0.010978 8.28394 8.57483 13.78579 0.030068 0.014180 -0.010978 0.25651 3.89655 3.74122 0.046947 -0.009240 0.005702 8.31601 5.65445 3.74122 0.046947 0.009240 0.005702 6.92579 5.39573 3.10965 0.039671 -0.031002 0.007795 14.98529 4.15527 3.10965 0.039671 0.031002 0.007795 6.84142 9.06852 14.10282 0.107575 -0.126607 -0.031726 14.90092 0.48248 14.10282 0.107575 0.126607 -0.031726 12.26364 3.41116 4.68713 -0.017932 -0.005916 -0.005658 4.20414 6.13984 4.68713 -0.017932 0.005916 -0.005658 12.26551 1.38891 12.57971 -0.007900 0.013729 -0.011368 4.20601 8.16209 12.57971 -0.007900 -0.013729 -0.011368 4.18436 6.57794 12.64566 -0.002337 0.004284 -0.019434 12.24386 2.97306 12.64566 -0.002337 -0.004284 -0.019434 4.15427 7.67827 4.41125 -0.006363 0.001683 0.003732 12.21377 1.87273 4.41125 -0.006363 -0.001683 0.003732 6.24831 5.28778 13.97157 -0.042758 0.012853 0.029885 14.30781 4.26322 13.97157 -0.042758 -0.012853 0.029885 7.44322 8.90734 3.17556 -0.050609 0.012547 0.051473 15.50272 0.64366 3.17556 -0.050609 -0.012547 0.051473 6.77619 4.44879 12.76039 0.011668 0.038674 0.007639 14.83569 5.10221 12.76039 0.011668 -0.038674 0.007639 6.88711 0.39185 4.20113 0.014009 0.089717 0.035664 14.94661 9.15915 4.20113 0.014009 -0.089717 0.035664 5.49178 6.48910 9.85542 -0.058891 0.018553 -0.022060 13.55128 3.06190 9.85542 -0.058891 -0.018553 -0.022060 5.38654 8.00774 7.27119 -0.009173 -0.012410 0.016897 13.44604 1.54326 7.27119 -0.009173 0.012410 0.016897 6.89034 5.72934 9.82669 0.013417 -0.002722 0.002955 14.94984 3.82166 9.82669 0.013417 0.002722 0.002955 6.82170 8.72221 7.31959 0.025366 0.006734 0.020563 14.88120 0.82879 7.31959 0.025366 -0.006734 0.020563 9.36188 6.16472 12.06809 -0.019326 -0.006913 -0.022566 1.30238 3.38628 12.06809 -0.019326 0.006913 -0.022566 9.27454 8.33243 5.37841 -0.019178 -0.026750 -0.002756 1.21504 1.21857 5.37841 -0.019178 0.026750 -0.002756 9.31496 6.78714 5.76923 0.005535 0.011440 0.028137 1.25546 2.76386 5.76923 0.005535 -0.011440 0.028137 9.44720 7.72607 11.84493 -0.044589 -0.019380 -0.012716 1.38770 1.82493 11.84493 -0.044589 0.019380 -0.012716 7.18226 5.21361 6.95218 -0.013619 0.022677 -0.022138 15.24176 4.33739 6.95218 -0.013619 -0.022677 -0.022138 7.21499 9.11158 10.35403 0.022720 0.011624 -0.058614 15.27449 0.43942 10.35403 0.022720 -0.011624 -0.058614 6.73075 4.54418 5.59768 -0.012852 -0.051359 -0.029369 14.79025 5.00682 5.59768 -0.012852 0.051359 -0.029369 6.69224 0.40759 11.57646 -0.004208 0.000040 -0.007515 14.75174 9.14341 11.57646 -0.004208 -0.000040 -0.007515 ----------------------------------------------------------------------------------- total drift: 0.222573 -0.000000 0.148178 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7608787441 eV energy without entropy= -647.7608787441 energy(sigma->0) = -647.76087874 d Force = 0.2251674E-02[-0.620E-03, 0.512E-02] d Energy = 0.2411667E-02-0.160E-03 d Force =-0.2870934E+02[-0.287E+02,-0.287E+02] d Ewald =-0.2870934E+02 0.293E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7177140E-03 (-0.8115990E-02) number of electron 479.9999927 magnetization augmentation part 17.5162369 magnetization free energy = -0.640226665487E+03 energy without entropy= -0.640226665487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1769351E-03 (-0.1943297E-03) number of electron 479.9999927 magnetization augmentation part 17.5161596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9610 0.9610 free energy = -0.640226842422E+03 energy without entropy= -0.640226842422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3174166E-05 (-0.3438110E-05) number of electron 479.9999927 magnetization augmentation part 17.5161596 magnetization free energy = -0.640226845596E+03 energy without entropy= -0.640226845596E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1805 2 -40.1805 3 -39.4456 4 -39.4456 5 -38.7440 6 -38.7440 7 -42.5784 8 -42.5784 9 -43.5242 10 -43.5242 11 -42.3987 12 -42.3987 13 -97.4693 14 -97.4693 15 -97.7037 16 -97.7037 17 -96.2296 18 -96.2296 19 -97.7199 20 -97.7199 21 -96.4228 22 -96.4228 23 -97.4269 24 -97.4269 25 -96.4357 26 -96.4357 27 -97.5012 28 -97.5012 29 -97.5781 30 -97.5781 31 -78.8487 32 -78.8487 33 -78.9351 34 -78.9351 35 -78.9030 36 -78.9030 37 -78.4944 38 -78.4944 39 -79.5383 40 -79.5383 41 -78.0795 42 -78.0795 43 -80.0673 44 -80.0673 45 -79.2063 46 -79.2063 47 -79.6297 48 -79.6297 49 -78.3362 50 -78.3362 51 -80.0010 52 -80.0010 53 -78.6622 54 -78.6622 55 -79.3570 56 -79.3570 57 -78.6674 58 -78.6674 59 -79.5792 60 -79.5792 61 -78.2489 62 -78.2489 63 -79.3064 64 -79.3064 65 -78.3912 66 -78.3912 67 -42.3362 68 -42.3362 69 -42.2780 70 -42.2780 71 -42.4292 72 -42.4292 73 -42.4553 74 -42.4553 75 -42.4944 76 -42.4944 77 -41.5606 78 -41.5606 79 -42.3486 80 -42.3486 81 -42.1557 82 -42.1557 83 -41.1919 84 -41.1919 85 -42.9342 86 -42.9342 87 -41.3723 88 -41.3723 89 -43.2222 90 -43.2222 91 -42.8429 92 -42.8429 93 -43.4954 94 -43.4954 95 -43.9005 96 -43.9005 97 -43.0214 98 -43.0214 99 -43.1192 100 -43.1192 101 -41.7304 102 -41.7304 103 -41.5731 104 -41.5731 105 -42.9688 106 -42.9688 107 -42.7151 108 -42.7151 109 -43.9264 110 -43.9264 111 -41.7306 112 -41.7306 113 -43.1935 114 -43.1935 115 -42.3096 116 -42.3096 117 -42.5272 118 -42.5272 119 -42.1716 120 -42.1716 121 -42.5600 122 -42.5600 123 -41.5449 124 -41.5449 125 -42.9722 126 -42.9722 127 -43.1912 128 -43.1912 129 -41.5699 130 -41.5699 131 -42.5610 132 -42.5610 133 -42.0635 134 -42.0635 135 -42.8457 136 -42.8457 137 -41.6716 138 -41.6716 E-fermi : -3.5408 XC(G=0): -3.6695 alpha+bet : -2.6498 Fermi energy: -3.5407559634 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9015 2.00000 2 -32.9015 2.00000 3 -32.1626 2.00000 4 -32.1626 2.00000 5 -31.4619 2.00000 6 -31.4619 2.00000 7 -24.7634 2.00000 8 -24.7632 2.00000 9 -24.6095 2.00000 10 -24.6094 2.00000 11 -24.2313 2.00000 12 -24.2231 2.00000 13 -24.2057 2.00000 14 -24.2043 2.00000 15 -24.1782 2.00000 16 -24.1693 2.00000 17 -23.8937 2.00000 18 -23.8920 2.00000 19 -23.8858 2.00000 20 -23.8858 2.00000 21 -23.8535 2.00000 22 -23.8534 2.00000 23 -23.6156 2.00000 24 -23.6135 2.00000 25 -23.5434 2.00000 26 -23.5403 2.00000 27 -23.4217 2.00000 28 -23.4211 2.00000 29 -23.3483 2.00000 30 -23.3480 2.00000 31 -23.2527 2.00000 32 -23.2527 2.00000 33 -23.0730 2.00000 34 -23.0725 2.00000 35 -23.0050 2.00000 36 -23.0046 2.00000 37 -22.8634 2.00000 38 -22.8622 2.00000 39 -22.7834 2.00000 40 -22.7826 2.00000 41 -22.6161 2.00000 42 -22.6158 2.00000 43 -17.3511 2.00000 44 -17.3494 2.00000 45 -17.2978 2.00000 46 -17.2889 2.00000 47 -17.2102 2.00000 48 -17.2092 2.00000 49 -17.1245 2.00000 50 -17.1101 2.00000 51 -17.0670 2.00000 52 -17.0484 2.00000 53 -17.0325 2.00000 54 -17.0217 2.00000 55 -16.4249 2.00000 56 -16.4242 2.00000 57 -16.3138 2.00000 58 -16.3135 2.00000 59 -16.2394 2.00000 60 -16.2342 2.00000 61 -16.0320 2.00000 62 -16.0303 2.00000 63 -15.9941 2.00000 64 -15.9912 2.00000 65 -15.8388 2.00000 66 -15.8376 2.00000 67 -15.6495 2.00000 68 -15.6472 2.00000 69 -15.6222 2.00000 70 -15.6218 2.00000 71 -15.5992 2.00000 72 -15.5967 2.00000 73 -14.9389 2.00000 74 -14.9381 2.00000 75 -14.9140 2.00000 76 -14.9132 2.00000 77 -14.8776 2.00000 78 -14.8775 2.00000 79 -12.4787 2.00000 80 -12.4643 2.00000 81 -12.3838 2.00000 82 -12.3823 2.00000 83 -12.1473 2.00000 84 -12.1374 2.00000 85 -12.0298 2.00000 86 -12.0155 2.00000 87 -11.9880 2.00000 88 -11.9623 2.00000 89 -11.7487 2.00000 90 -11.7423 2.00000 91 -11.7124 2.00000 92 -11.6967 2.00000 93 -11.6412 2.00000 94 -11.6361 2.00000 95 -11.5301 2.00000 96 -11.5301 2.00000 97 -11.4074 2.00000 98 -11.3677 2.00000 99 -11.3163 2.00000 100 -11.3069 2.00000 101 -11.2713 2.00000 102 -11.2448 2.00000 103 -11.1022 2.00000 104 -11.0979 2.00000 105 -10.9305 2.00000 106 -10.9235 2.00000 107 -10.9101 2.00000 108 -10.8924 2.00000 109 -10.7850 2.00000 110 -10.6860 2.00000 111 -10.5504 2.00000 112 -10.4839 2.00000 113 -10.4321 2.00000 114 -10.4313 2.00000 115 -10.2996 2.00000 116 -10.2628 2.00000 117 -9.6503 2.00000 118 -9.5944 2.00000 119 -9.3644 2.00000 120 -9.3436 2.00000 121 -9.2955 2.00000 122 -9.2883 2.00000 123 -9.2623 2.00000 124 -9.1906 2.00000 125 -9.1637 2.00000 126 -9.1599 2.00000 127 -8.8453 2.00000 128 -8.7741 2.00000 129 -8.7518 2.00000 130 -8.7495 2.00000 131 -8.6860 2.00000 132 -8.5975 2.00000 133 -8.5665 2.00000 134 -8.5075 2.00000 135 -8.4801 2.00000 136 -8.4258 2.00000 137 -8.4213 2.00000 138 -8.4202 2.00000 139 -8.2190 2.00000 140 -8.2180 2.00000 141 -8.1491 2.00000 142 -8.0572 2.00000 143 -8.0033 2.00000 144 -7.8972 2.00000 145 -7.8941 2.00000 146 -7.8880 2.00000 147 -7.8447 2.00000 148 -7.8447 2.00000 149 -7.7111 2.00000 150 -7.5767 2.00000 151 -7.1810 2.00000 152 -7.1697 2.00000 153 -6.9299 2.00000 154 -6.9235 2.00000 155 -6.7272 2.00000 156 -6.6979 2.00000 157 -6.6278 2.00000 158 -6.5923 2.00000 159 -6.5563 2.00000 160 -6.5534 2.00000 161 -6.3822 2.00000 162 -6.3729 2.00000 163 -6.2874 2.00000 164 -6.2173 2.00000 165 -6.2144 2.00000 166 -6.2106 2.00000 167 -6.0884 2.00000 168 -6.0707 2.00000 169 -5.9360 2.00000 170 -5.9338 2.00000 171 -5.8258 2.00000 172 -5.8189 2.00000 173 -5.7826 2.00000 174 -5.7385 2.00000 175 -5.6821 2.00000 176 -5.6328 2.00000 177 -5.6290 2.00000 178 -5.6079 2.00000 179 -5.5712 2.00000 180 -5.5591 2.00000 181 -5.5417 2.00000 182 -5.5299 2.00000 183 -5.4967 2.00000 184 -5.4848 2.00000 185 -5.4787 2.00000 186 -5.4658 2.00000 187 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-.345E+01 -.516E+00 0.724E+01 -.387E-03 0.437E-03 -.414E-03 -.313E+02 0.765E+01 0.828E+01 0.347E+02 -.820E+01 -.156E+02 -.345E+01 0.516E+00 0.724E+01 -.387E-03 -.437E-03 -.414E-03 0.584E+01 0.680E+02 0.112E+03 -.628E+01 -.751E+02 -.116E+03 0.426E+00 0.693E+01 0.383E+01 0.122E-03 -.379E-03 0.181E-02 0.584E+01 -.680E+02 0.112E+03 -.628E+01 0.751E+02 -.116E+03 0.426E+00 -.693E+01 0.383E+01 0.122E-03 0.379E-03 0.181E-02 0.102E+02 -.691E+02 -.118E+03 -.110E+02 0.762E+02 0.121E+03 0.862E+00 -.704E+01 -.269E+01 -.473E-03 0.174E-03 -.144E-02 0.102E+02 0.691E+02 -.118E+03 -.110E+02 -.762E+02 0.121E+03 0.862E+00 0.704E+01 -.269E+01 -.473E-03 -.174E-03 -.144E-02 ----------------------------------------------------------------------------------------------- -.236E+02 0.143E-10 -.834E+02 0.332E-12 -.568E-13 -.141E-11 0.238E+02 0.000E+00 0.832E+02 0.237E-01 -.192E-10 0.246E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02371 2.25638 3.91629 -0.021660 -0.001325 0.003187 12.08321 7.29462 3.91629 -0.021660 0.001325 0.003187 1.21415 7.11868 6.52301 -0.014379 -0.008116 0.012522 9.27365 2.43232 6.52301 -0.014379 0.008116 0.012522 1.43336 7.22178 10.73080 -0.008888 0.006440 0.013347 9.49286 2.32922 10.73080 -0.008888 -0.006440 0.013347 4.07573 2.42888 8.57715 -0.021645 -0.071131 0.030887 12.13523 7.12212 8.57715 -0.021645 0.071131 0.030887 6.72513 7.23803 5.11360 0.002594 -0.026858 0.008666 14.78463 2.31297 5.11360 0.002594 0.026858 0.008666 6.78616 7.18916 12.16190 0.007075 -0.024452 -0.022408 14.84566 2.36184 12.16190 0.007075 0.024452 -0.022408 11.89149 2.35444 8.40244 0.007459 0.007810 -0.008758 3.83199 7.19656 8.40244 0.007459 -0.007810 -0.008758 2.55860 9.21424 4.64673 0.008135 0.027445 -0.007720 10.61810 0.33676 4.64673 0.008135 -0.027445 -0.007720 2.77007 4.99975 12.33127 -0.011925 -0.007486 0.002062 10.82957 4.55125 12.33127 -0.011925 0.007486 0.002062 2.41065 4.65637 4.84029 0.015615 -0.001613 -0.010755 10.47015 4.89463 4.84029 0.015615 0.001613 -0.010755 2.63024 0.13052 12.21896 -0.016175 0.002788 -0.004851 10.68974 9.42048 12.21896 -0.016175 -0.002788 -0.004851 6.93186 2.62855 4.38665 -0.003186 0.017308 -0.012323 14.99136 6.92245 4.38665 -0.003186 -0.017308 -0.012323 6.70535 2.43807 12.09515 -0.002328 0.007199 -0.010295 14.76485 7.11293 12.09515 -0.002328 -0.007199 -0.010295 0.23167 9.44362 8.50327 -0.007634 -0.001345 0.010778 8.29117 0.10738 8.50327 -0.007634 0.001345 0.010778 0.19072 4.99246 8.63143 -0.009530 -0.021074 -0.020930 8.25022 4.55854 8.63143 -0.009530 0.021074 -0.020930 2.02558 2.45379 8.37501 0.076457 0.012793 -0.039454 10.08508 7.09721 8.37501 0.076457 -0.012793 -0.039454 6.14867 2.30767 8.31506 0.003900 -0.001494 -0.000258 14.20817 7.24333 8.31506 0.003900 0.001494 -0.000258 4.09006 4.19594 7.50058 0.003048 0.095810 0.032323 12.14956 5.35506 7.50058 0.003048 -0.095810 0.032323 4.02643 0.60669 9.51664 -0.032484 0.015369 0.022070 12.08593 8.94431 9.51664 -0.032484 -0.015369 0.022070 4.21814 1.41147 6.62822 0.046177 -0.134752 0.006591 12.27764 8.13953 6.62822 0.046177 0.134752 0.006591 4.37259 3.41129 10.31218 -0.039750 0.015522 -0.056879 12.43209 6.13971 10.31218 -0.039750 -0.015522 -0.056879 7.50936 6.11442 3.41638 -0.049065 0.030037 0.029996 15.56886 3.43658 3.41638 -0.049065 -0.030037 0.029996 7.36968 8.26327 13.93600 -0.073557 0.153056 0.031292 15.42918 1.28773 13.93600 -0.073557 -0.153056 0.031292 4.77638 6.91103 4.46661 0.019271 -0.005352 0.007984 12.83588 2.63997 4.46661 0.019271 0.005352 0.007984 4.78839 7.36828 12.67986 0.005787 0.037619 0.038249 12.84789 2.18272 12.67986 0.005787 -0.037619 0.038249 6.81620 8.99549 3.91530 0.045600 -0.057782 -0.085280 14.87570 0.55551 3.91530 0.045600 0.057782 -0.085280 6.77076 5.36349 13.15856 0.017267 -0.045371 -0.069301 14.83026 4.18751 13.15856 0.017267 0.045371 -0.069301 6.11210 8.39110 6.70225 -0.006241 0.001456 -0.045691 14.17160 1.15990 6.70225 -0.006241 -0.001456 -0.045691 6.33163 6.35577 10.34055 0.053965 -0.011678 0.020920 14.39113 3.19523 10.34055 0.053965 0.011678 0.020920 8.71751 7.53321 5.55054 0.006071 0.050872 -0.014207 0.65801 2.01779 5.55054 0.006071 -0.050872 -0.014207 8.82181 6.95391 11.80571 0.049671 -0.002213 0.030575 0.76231 2.59709 11.80571 0.049671 0.002213 0.030575 6.77295 5.41107 6.06661 0.023987 0.055685 0.038547 14.83245 4.13993 6.06661 0.023987 -0.055685 0.038547 6.79183 9.02988 11.23550 -0.039986 -0.005534 0.066206 14.85133 0.52112 11.23550 -0.039986 0.005534 0.066206 9.53629 6.29865 8.55483 -0.021815 -0.015598 0.016471 1.47679 3.25235 8.55483 -0.021815 0.015598 0.016471 9.52421 7.88651 8.56226 -0.012209 0.017913 0.010232 1.46471 1.66449 8.56226 -0.012209 -0.017913 0.010232 6.68606 3.11686 8.49433 0.014649 -0.001339 0.005567 14.74556 6.43414 8.49433 0.014649 0.001339 0.005567 6.70671 1.55056 8.61497 -0.019937 0.010850 -0.002335 14.76621 8.00044 8.61497 -0.019937 -0.010850 -0.002335 11.60586 5.26200 6.68368 0.002057 0.010652 0.003009 3.54636 4.28900 6.68368 0.002057 -0.010652 0.003009 11.69608 9.01439 10.43610 0.019154 -0.018171 -0.020302 3.63658 0.53661 10.43610 0.019154 0.018171 -0.020302 4.07623 5.08859 7.92485 0.001744 -0.050347 -0.023266 12.13573 4.46241 7.92485 0.001744 0.050347 -0.023266 3.96007 9.25319 9.13614 0.013581 0.005296 -0.016144 12.01957 0.29781 9.13614 0.013581 -0.005296 -0.016144 11.83709 5.62149 10.92756 -0.008646 -0.009854 -0.016295 3.77759 3.92951 10.92756 -0.008646 0.009854 -0.016295 11.69806 8.87277 6.29946 0.032384 -0.037840 0.022049 3.63856 0.67823 6.29946 0.032384 0.037840 0.022049 5.11131 3.07696 10.88643 0.076006 -0.026132 0.061882 13.17081 6.47404 10.88643 0.076006 0.026132 0.061882 5.13379 1.06280 6.58530 -0.128724 0.030990 0.017691 13.19329 8.48820 6.58530 -0.128724 -0.030990 0.017691 0.22507 0.97558 13.78451 0.033483 -0.018395 -0.010261 8.28457 8.57542 13.78451 0.033483 0.018395 -0.010261 0.25799 3.89563 3.74184 0.040366 -0.011218 0.003639 8.31749 5.65537 3.74184 0.040366 0.011218 0.003639 6.92751 5.39429 3.11070 0.034749 -0.038372 0.005364 14.98701 4.15671 3.11070 0.034749 0.038372 0.005364 6.84216 9.06915 14.10213 0.101157 -0.111336 -0.028684 14.90166 0.48185 14.10213 0.101157 0.111336 -0.028684 12.26377 3.41116 4.68688 -0.016727 -0.011406 -0.007186 4.20427 6.13984 4.68688 -0.016727 0.011406 -0.007186 12.26539 1.38899 12.57957 -0.006424 0.011895 -0.010422 4.20589 8.16201 12.57957 -0.006424 -0.011895 -0.010422 4.18427 6.57819 12.64502 -0.001601 0.002107 -0.017994 12.24377 2.97281 12.64502 -0.001601 -0.002107 -0.017994 4.15415 7.67864 4.41118 -0.006553 -0.001519 0.004033 12.21365 1.87236 4.41118 -0.006553 0.001519 0.004033 6.24724 5.28789 13.97118 -0.039825 0.013035 0.025642 14.30674 4.26311 13.97118 -0.039825 -0.013035 0.025642 7.44384 8.90786 3.17599 -0.044492 0.006980 0.042068 15.50334 0.64314 3.17599 -0.044492 -0.006980 0.042068 6.77612 4.44884 12.76041 0.011237 0.036279 0.006960 14.83562 5.10216 12.76041 0.011237 -0.036279 0.006960 6.88738 0.39180 4.20076 0.010265 0.086187 0.038486 14.94688 9.15920 4.20076 0.010265 -0.086187 0.038486 5.49173 6.48942 9.85533 -0.051537 0.016734 -0.018770 13.55123 3.06158 9.85533 -0.051537 -0.016734 -0.018770 5.38688 8.00751 7.27112 -0.014473 -0.014962 0.018310 13.44638 1.54349 7.27112 -0.014473 0.014962 0.018310 6.89041 5.72932 9.82661 0.012078 -0.001918 0.002977 14.94991 3.82168 9.82661 0.012078 0.001918 0.002977 6.82168 8.72210 7.31940 0.022812 0.005539 0.016442 14.88118 0.82890 7.31940 0.022812 -0.005539 0.016442 9.36189 6.16437 12.06776 -0.019303 -0.007691 -0.022056 1.30239 3.38663 12.06776 -0.019303 0.007691 -0.022056 9.27420 8.33306 5.37880 -0.019691 -0.031002 -0.001967 1.21470 1.21794 5.37880 -0.019691 0.031002 -0.001967 9.31491 6.78783 5.77080 0.007477 0.010965 0.028124 1.25541 2.76317 5.77080 0.007477 -0.010965 0.028124 9.44717 7.72567 11.84473 -0.043196 -0.017154 -0.012324 1.38767 1.82533 11.84473 -0.043196 0.017154 -0.012324 7.18188 5.21411 6.95239 -0.014404 0.024957 -0.022758 15.24138 4.33689 6.95239 -0.014404 -0.024957 -0.022758 7.21500 9.11172 10.35392 0.021545 0.009377 -0.055893 15.27450 0.43928 10.35392 0.021545 -0.009377 -0.055893 6.73041 4.54463 5.59832 -0.013910 -0.055000 -0.034159 14.78991 5.00637 5.59832 -0.013910 0.055000 -0.034159 6.69243 0.40762 11.57620 -0.004921 -0.001037 -0.005217 14.75193 9.14338 11.57620 -0.004921 0.001037 -0.005217 ----------------------------------------------------------------------------------- total drift: 0.225930 -0.000000 0.129464 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7624657434 eV energy without entropy= -647.7624657434 energy(sigma->0) = -647.76246574 d Force = 0.1552008E-02[ 0.154E-02, 0.157E-02] d Energy = 0.1586999E-02-0.350E-04 d Force =-0.6540801E+01[-0.654E+01,-0.654E+01] d Ewald =-0.6540802E+01 0.900E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001587 1 .order -0.001552 -0.001568 -0.001536 (g-gl).g = 0.276E-01 g.g = 0.275E-01 gl.gl = 0.118E-01 g(Force) = 0.275E-01 g(Stress)= 0.000E+00 ortho =-0.102E-02 gamma = 2.33856 trial = 0.06254 opt step = 0.25017 (harmonic = 3.07932) maximal distance =0.00689440 next E = -647.799477 (d E = -0.03860) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.4832355E-03 (-0.7179929E-01) number of electron 479.9999920 magnetization augmentation part 17.5160256 magnetization free energy = -0.640227325657E+03 energy without entropy= -0.640227325657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1460640E-02 (-0.1606009E-02) number of electron 479.9999920 magnetization augmentation part 17.5158145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9148 0.9148 free energy = -0.640228786297E+03 energy without entropy= -0.640228786297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3688969E-04 (-0.2925588E-04) number of electron 479.9999920 magnetization augmentation part 17.5158145 magnetization free energy = -0.640228749407E+03 energy without entropy= -0.640228749407E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1784 2 -40.1784 3 -39.4475 4 -39.4475 5 -38.7486 6 -38.7486 7 -42.5817 8 -42.5817 9 -43.5242 10 -43.5242 11 -42.4025 12 -42.4025 13 -97.4724 14 -97.4724 15 -97.7063 16 -97.7063 17 -96.2318 18 -96.2318 19 -97.7194 20 -97.7194 21 -96.4263 22 -96.4263 23 -97.4254 24 -97.4254 25 -96.4400 26 -96.4400 27 -97.5060 28 -97.5060 29 -97.5830 30 -97.5830 31 -78.8523 32 -78.8523 33 -78.9377 34 -78.9377 35 -78.9013 36 -78.9013 37 -78.5078 38 -78.5078 39 -79.5418 40 -79.5418 41 -78.0826 42 -78.0826 43 -80.0621 44 -80.0621 45 -79.2016 46 -79.2016 47 -79.6274 48 -79.6274 49 -78.3386 50 -78.3386 51 -80.0045 52 -80.0045 53 -78.6656 54 -78.6656 55 -79.3619 56 -79.3619 57 -78.6714 58 -78.6714 59 -79.5810 60 -79.5810 61 -78.2548 62 -78.2548 63 -79.3113 64 -79.3113 65 -78.3956 66 -78.3956 67 -42.3318 68 -42.3318 69 -42.2789 70 -42.2789 71 -42.4319 72 -42.4319 73 -42.4585 74 -42.4585 75 -42.4964 76 -42.4964 77 -41.5733 78 -41.5733 79 -42.3507 80 -42.3507 81 -42.1648 82 -42.1648 83 -41.2025 84 -41.2025 85 -42.9421 86 -42.9421 87 -41.3609 88 -41.3609 89 -43.2305 90 -43.2305 91 -42.8455 92 -42.8455 93 -43.4860 94 -43.4860 95 -43.8997 96 -43.8997 97 -43.0311 98 -43.0311 99 -43.1129 100 -43.1129 101 -41.7341 102 -41.7341 103 -41.5757 104 -41.5757 105 -42.9683 106 -42.9683 107 -42.7129 108 -42.7129 109 -43.9379 110 -43.9379 111 -41.7362 112 -41.7362 113 -43.1923 114 -43.1923 115 -42.3061 116 -42.3061 117 -42.5364 118 -42.5364 119 -42.1745 120 -42.1745 121 -42.5597 122 -42.5597 123 -41.5505 124 -41.5505 125 -42.9708 126 -42.9708 127 -43.1963 128 -43.1963 129 -41.5772 130 -41.5772 131 -42.5652 132 -42.5652 133 -42.0652 134 -42.0652 135 -42.8527 136 -42.8527 137 -41.6748 138 -41.6748 E-fermi : -3.5409 XC(G=0): -3.6700 alpha+bet : -2.6498 Fermi energy: -3.5409172840 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8995 2.00000 2 -32.8995 2.00000 3 -32.1645 2.00000 4 -32.1645 2.00000 5 -31.4664 2.00000 6 -31.4664 2.00000 7 -24.7605 2.00000 8 -24.7603 2.00000 9 -24.6152 2.00000 10 -24.6151 2.00000 11 -24.2343 2.00000 12 -24.2252 2.00000 13 -24.2060 2.00000 14 -24.2026 2.00000 15 -24.1793 2.00000 16 -24.1714 2.00000 17 -23.8995 2.00000 18 -23.8977 2.00000 19 -23.8873 2.00000 20 -23.8873 2.00000 21 -23.8593 2.00000 22 -23.8591 2.00000 23 -23.6174 2.00000 24 -23.6153 2.00000 25 -23.5446 2.00000 26 -23.5415 2.00000 27 -23.4222 2.00000 28 -23.4217 2.00000 29 -23.3501 2.00000 30 -23.3498 2.00000 31 -23.2544 2.00000 32 -23.2544 2.00000 33 -23.0847 2.00000 34 -23.0843 2.00000 35 -23.0089 2.00000 36 -23.0086 2.00000 37 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2.25564 3.91919 -0.017378 0.000642 0.003511 12.08192 7.29536 3.91919 -0.017378 -0.000642 0.003511 1.21284 7.11717 6.52355 -0.011428 -0.003681 0.011720 9.27234 2.43383 6.52355 -0.011428 0.003681 0.011720 1.43332 7.22238 10.72992 -0.009641 0.006015 0.013854 9.49282 2.32862 10.72992 -0.009641 -0.006015 0.013854 4.07520 2.42595 8.57805 -0.017941 -0.042052 0.014221 12.13470 7.12505 8.57805 -0.017941 0.042052 0.014221 6.72541 7.23788 5.11292 0.000709 -0.025518 0.004050 14.78491 2.31312 5.11292 0.000709 0.025518 0.004050 6.78690 7.18832 12.16097 0.003633 -0.014415 -0.009338 14.84640 2.36268 12.16097 0.003633 0.014415 -0.009338 11.89211 2.35504 8.40176 0.006673 0.005593 -0.006205 3.83261 7.19596 8.40176 0.006673 -0.005593 -0.006205 2.55720 9.21435 4.64733 0.006957 0.024298 -0.006740 10.61670 0.33665 4.64733 0.006957 -0.024298 -0.006740 2.77001 5.00008 12.33064 -0.012480 -0.006061 0.001814 10.82951 4.55092 12.33064 -0.012480 0.006061 0.001814 2.41035 4.65617 4.84057 0.016160 0.000772 -0.011207 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0.075278 0.046781 14.94768 9.15934 4.19966 -0.000397 -0.075278 0.046781 5.49158 6.49036 9.85508 -0.029493 0.011010 -0.008773 13.55108 3.06064 9.85508 -0.029493 -0.011010 -0.008773 5.38787 8.00679 7.27091 -0.030377 -0.022522 0.024114 13.44737 1.54421 7.27091 -0.030377 0.022522 0.024114 6.89062 5.72926 9.82636 0.008290 0.000181 0.003444 14.95012 3.82174 9.82636 0.008290 -0.000181 0.003444 6.82164 8.72177 7.31885 0.016184 0.002391 0.004708 14.88114 0.82923 7.31885 0.016184 -0.002391 0.004708 9.36193 6.16332 12.06677 -0.017104 -0.010547 -0.019994 1.30243 3.38768 12.06677 -0.017104 0.010547 -0.019994 9.27317 8.33495 5.37997 -0.020629 -0.043432 0.000192 1.21367 1.21605 5.37997 -0.020629 0.043432 0.000192 9.31476 6.78991 5.77552 0.013064 0.009985 0.029235 1.25526 2.76109 5.77552 0.013064 -0.009985 0.029235 9.44707 7.72446 11.84413 -0.037613 -0.009306 -0.010924 1.38757 1.82654 11.84413 -0.037613 0.009306 -0.010924 7.18077 5.21562 6.95301 -0.014365 0.029718 -0.022334 15.24027 4.33538 6.95301 -0.014365 -0.029718 -0.022334 7.21504 9.11215 10.35359 0.018175 0.002663 -0.048037 15.27454 0.43885 10.35359 0.018175 -0.002663 -0.048037 6.72939 4.54597 5.60025 -0.015522 -0.068836 -0.049054 14.78889 5.00503 5.60025 -0.015522 0.068836 -0.049054 6.69301 0.40772 11.57543 -0.007448 -0.004500 0.001187 14.75251 9.14328 11.57543 -0.007448 0.004500 0.001187 ----------------------------------------------------------------------------------- total drift: 0.182813 -0.000000 0.103510 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7664250223 eV energy without entropy= -647.7664250223 energy(sigma->0) = -647.76642502 d Force = 0.3948368E-02[ 0.329E-02, 0.461E-02] d Energy = 0.3959279E-02-0.109E-04 d Force =-0.1960766E+02[-0.196E+02,-0.196E+02] d Ewald =-0.1960766E+02-0.734E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5578128E-02 (-0.2864033E+00) number of electron 479.9999908 magnetization augmentation part 17.5155420 magnetization free energy = -0.640223208169E+03 energy without entropy= -0.640223208169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5726524E-02 (-0.6313845E-02) number of electron 479.9999908 magnetization augmentation part 17.5152434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9268 0.9268 free energy = -0.640228934693E+03 energy without entropy= -0.640228934693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1485965E-03 (-0.1148464E-03) number of electron 479.9999908 magnetization augmentation part 17.5159710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6021 1.0257 2.1785 free energy = -0.640228786096E+03 energy without entropy= -0.640228786096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.8613468E-05 (-0.1027869E-03) number of electron 479.9999908 magnetization augmentation part 17.5161413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3699 2.3455 0.9488 0.8153 free energy = -0.640228794710E+03 energy without entropy= -0.640228794710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1456749E-04 (-0.1721707E-04) number of electron 479.9999908 magnetization augmentation part 17.5161413 magnetization free energy = -0.640228809277E+03 energy without entropy= -0.640228809277E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1728 2 -40.1728 3 -39.4528 4 -39.4528 5 -38.7628 6 -38.7628 7 -42.5914 8 -42.5914 9 -43.5224 10 -43.5224 11 -42.4149 12 -42.4149 13 -97.4838 14 -97.4838 15 -97.7102 16 -97.7102 17 -96.2398 18 -96.2398 19 -97.7167 20 -97.7167 21 -96.4369 22 -96.4369 23 -97.4232 24 -97.4232 25 -96.4544 26 -96.4544 27 -97.5206 28 -97.5206 29 -97.5963 30 -97.5963 31 -78.8635 32 -78.8635 33 -78.9475 34 -78.9475 35 -78.8982 36 -78.8982 37 -78.5407 38 -78.5407 39 -79.5535 40 -79.5535 41 -78.0904 42 -78.0904 43 -80.0506 44 -80.0506 45 -79.1951 46 -79.1951 47 -79.6236 48 -79.6236 49 -78.3475 50 -78.3475 51 -80.0104 52 -80.0104 53 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0.003 0.002 -0.001 0.007 -0.018 0.006 -0.117 0.016 -0.005 0.103 0.001 0.000 -0.002 0.002 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1228814 Edisp (eV): -7.54180 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 93206.78810 94274.67087************ 0.00000 -0.00000 85.17889 Hartree100787.89254101142.16694-93681.39221 -0.00000 -0.00000 67.40566 E(xc) -2037.98687 -2032.94406 -2042.50638 0.00000 -0.00000 0.24943 Local ************************191799.90266 -0.00000 0.00000 -155.32792 n-local 79.17938 82.16025 76.94361 -0.00000 -0.00000 -0.14166 augment -44.55334 -56.24422 -32.13477 -0.00000 -0.00000 0.38348 Kinetic 8283.34356 8076.33481 8492.45052 -0.00000 -0.00000 1.56541 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.43617 -8.63185 -8.18792 0.00000 0.00000 0.20072 ------------------------------------------------------------------------------------- Total -8.31669 -11.93681 -3.11076 0.00000 0.00000 -0.48598 in kB -3.32890 -4.77792 -1.24514 0.00000 0.00000 -0.19452 external pressure = -3.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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2.25417 3.92498 -0.010456 0.002993 -0.000676 12.07933 7.29683 3.92498 -0.010456 -0.002993 -0.000676 1.21023 7.11414 6.52462 -0.009334 -0.002869 0.006713 9.26973 2.43686 6.52462 -0.009334 0.002869 0.006713 1.43324 7.22360 10.72815 -0.013017 0.005473 0.014683 9.49274 2.32740 10.72815 -0.013017 -0.005473 0.014683 4.07414 2.42010 8.57985 -0.014142 0.016344 -0.021858 12.13364 7.13090 8.57985 -0.014142 -0.016344 -0.021858 6.72596 7.23757 5.11154 -0.003684 -0.025420 -0.006931 14.78546 2.31343 5.11154 -0.003684 0.025420 -0.006931 6.78840 7.18664 12.15910 -0.002603 0.003513 0.017703 14.84790 2.36436 12.15910 -0.002603 -0.003513 0.017703 11.89333 2.35624 8.40040 0.003775 -0.001435 0.001544 3.83383 7.19476 8.40040 0.003775 0.001435 0.001544 2.55440 9.21458 4.64853 0.002413 0.016736 -0.004825 10.61390 0.33642 4.64853 0.002413 -0.016736 -0.004825 2.76988 5.00076 12.32938 -0.014267 -0.002072 -0.000458 10.82938 4.55024 12.32938 -0.014267 0.002072 -0.000458 2.40976 4.65578 4.84114 0.017169 0.005544 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4.19745 -0.021807 0.053260 0.062573 14.94929 9.15964 4.19745 -0.021807 -0.053260 0.062573 5.49127 6.49225 9.85458 0.014800 -0.000153 0.010340 13.55077 3.05875 9.85458 0.014800 0.000153 0.010340 5.38986 8.00535 7.27049 -0.063162 -0.039052 0.035341 13.44936 1.54565 7.27049 -0.063162 0.039052 0.035341 6.89104 5.72915 9.82587 0.000940 0.004520 0.003348 14.95054 3.82185 9.82587 0.000940 -0.004520 0.003348 6.82154 8.72111 7.31774 0.002259 -0.004428 -0.019536 14.88104 0.82989 7.31774 0.002259 0.004428 -0.019536 9.36201 6.16122 12.06480 -0.012272 -0.018417 -0.016047 1.30251 3.38978 12.06480 -0.012272 0.018417 -0.016047 9.27110 8.33874 5.38229 -0.023451 -0.067586 0.004051 1.21160 1.21226 5.38229 -0.023451 0.067586 0.004051 9.31446 6.79408 5.78495 0.022390 0.009333 0.032054 1.25496 2.75692 5.78495 0.022390 -0.009333 0.032054 9.44688 7.72203 11.84292 -0.026485 0.006162 -0.007937 1.38738 1.82897 11.84292 -0.026485 -0.006162 -0.007937 7.17855 5.21865 6.95424 -0.015154 0.039365 -0.020448 15.23805 4.33235 6.95424 -0.015154 -0.039365 -0.020448 7.21511 9.11300 10.35293 0.010889 -0.011122 -0.031744 15.27461 0.43800 10.35293 0.010889 0.011122 -0.031744 6.72735 4.54865 5.60412 -0.020327 -0.098528 -0.078536 14.78685 5.00235 5.60412 -0.020327 0.098528 -0.078536 6.69416 0.40792 11.57388 -0.011848 -0.011843 0.014255 14.75366 9.14308 11.57388 -0.011848 0.011843 0.014255 ----------------------------------------------------------------------------------- total drift: 0.171130 -0.000000 0.083701 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7706052258 eV energy without entropy= -647.7706052258 energy(sigma->0) = -647.77060523 d Force = 0.4157841E-02[ 0.174E-02, 0.658E-02] d Energy = 0.4180203E-02-0.224E-04 d Force =-0.3914896E+02[-0.391E+02,-0.392E+02] d Ewald =-0.3914896E+02 0.181E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1944614E-02 (-0.3747630E-01) number of electron 479.9999904 magnetization augmentation part 17.5156340 magnetization free energy = -0.640226850096E+03 energy without entropy= -0.640226850096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.8143576E-03 (-0.8787162E-03) number of electron 479.9999904 magnetization augmentation part 17.5154934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9101 0.9101 free energy = -0.640227664453E+03 energy without entropy= -0.640227664453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1091701E-04 (-0.1492303E-04) number of electron 479.9999904 magnetization augmentation part 17.5154934 magnetization free energy = -0.640227653536E+03 energy without entropy= -0.640227653536E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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(eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 93221.38580 94289.88201************ 0.00000 -0.00000 84.71297 Hartree100801.26469101155.06899-93694.91006 -0.00000 -0.00000 67.34512 E(xc) -2037.98670 -2032.94418 -2042.50966 -0.00000 -0.00000 0.25015 Local ************************191829.00433 0.00000 -0.00000 -154.93896 n-local 79.20303 82.17844 76.96454 -0.00000 -0.00000 -0.12908 augment -44.54857 -56.26172 -32.12709 0.00000 -0.00000 0.38950 Kinetic 8283.32504 8076.16587 8492.63785 0.00000 -0.00000 1.60622 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.43876 -8.62975 -8.18821 0.00000 0.00000 0.19942 ------------------------------------------------------------------------------------- Total -8.36552 -11.88817 -3.07616 0.00000 0.00000 -0.56467 in kB -3.34845 -4.75845 -1.23129 0.00000 0.00000 -0.22602 external pressure = -3.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.180E+01 -.211E+02 0.118E+04 0.243E+01 0.213E+02 -.118E+04 -.630E+00 -.134E+00 -.268E+01 0.541E-02 -.858E-02 -.168E-02 -.180E+01 0.211E+02 0.118E+04 0.243E+01 -.213E+02 -.118E+04 -.630E+00 0.134E+00 -.268E+01 0.541E-02 0.858E-02 -.168E-02 -.197E+02 -.112E+02 0.497E+03 0.199E+02 0.113E+02 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0.246E-03 0.101E-02 0.321E-02 0.101E+02 -.692E+02 -.118E+03 -.110E+02 0.762E+02 0.120E+03 0.850E+00 -.704E+01 -.266E+01 -.890E-03 0.385E-03 -.265E-02 0.101E+02 0.692E+02 -.118E+03 -.110E+02 -.762E+02 0.120E+03 0.850E+00 0.704E+01 -.266E+01 -.890E-03 -.385E-03 -.265E-02 ----------------------------------------------------------------------------------------------- -.243E+02 -.864E-10 -.851E+02 0.124E-12 0.114E-12 -.327E-12 0.244E+02 0.000E+00 0.848E+02 0.726E-01 0.327E-11 0.450E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01891 2.25364 3.92706 -0.009476 0.002161 -0.004304 12.07841 7.29736 3.92706 -0.009476 -0.002161 -0.004304 1.20929 7.11306 6.52501 -0.009515 -0.003238 0.004712 9.26879 2.43794 6.52501 -0.009515 0.003238 0.004712 1.43322 7.22404 10.72752 -0.013510 0.003521 0.016538 9.49272 2.32696 10.72752 -0.013510 -0.003521 0.016538 4.07376 2.41800 8.58050 -0.013357 0.036025 -0.032971 12.13326 7.13300 8.58050 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0.23251 9.44360 8.49997 -0.013579 0.001552 0.016429 8.29201 0.10740 8.49997 -0.013579 -0.001552 0.016429 0.18953 4.99073 8.63163 -0.009513 -0.020862 -0.015153 8.24903 4.56027 8.63163 -0.009513 0.020862 -0.015153 2.02352 2.45414 8.37276 -0.005321 0.045972 -0.005887 10.08302 7.09686 8.37276 -0.005321 -0.045972 -0.005887 6.14831 2.30734 8.31582 -0.011017 -0.016643 0.001758 14.20781 7.24366 8.31582 -0.011017 0.016643 0.001758 4.08911 4.19289 7.50059 0.003948 0.065716 0.032698 12.14861 5.35811 7.50059 0.003948 -0.065716 0.032698 4.02198 0.60672 9.51533 -0.012269 -0.016943 0.021527 12.08148 8.94428 9.51533 -0.012269 0.016943 0.021527 4.21731 1.40271 6.63074 0.013608 -0.076242 0.046002 12.27681 8.14829 6.63074 0.013608 0.076242 0.046002 4.37106 3.41373 10.30855 0.137533 -0.102739 -0.016320 12.43056 6.13727 10.30855 0.137533 0.102739 -0.016320 7.51507 6.10963 3.42255 0.076847 0.028491 0.070198 15.57457 3.44137 3.42255 0.076847 -0.028491 0.070198 7.37807 8.27353 13.93330 -0.043246 -0.041740 -0.027685 15.43757 1.27747 13.93330 -0.043246 0.041740 -0.027685 4.77509 6.91481 4.46372 0.006280 -0.042691 0.018791 12.83459 2.63619 4.46372 0.006280 0.042691 0.018791 4.78877 7.36938 12.68232 -0.003614 0.034490 0.010417 12.84827 2.18162 12.68232 -0.003614 -0.034490 0.010417 6.81791 8.99323 3.91330 0.017118 0.064679 -0.002683 14.87741 0.55777 3.91330 0.017118 -0.064679 -0.002683 6.76669 5.36372 13.15755 -0.010955 -0.032640 0.010441 14.82619 4.18728 13.15755 -0.010955 0.032640 0.010441 6.11071 8.39016 6.69916 0.075902 0.058212 -0.012580 14.17021 1.16084 6.69916 0.075902 -0.058212 -0.012580 6.33372 6.35789 10.33888 -0.023701 -0.005000 -0.030023 14.39322 3.19311 10.33888 -0.023701 0.005000 -0.030023 8.71772 7.53516 5.55042 -0.000615 0.096009 -0.022769 0.65822 2.01584 5.55042 -0.000615 -0.096009 -0.022769 8.82169 6.95030 11.80428 0.038134 -0.025115 0.019582 0.76219 2.60070 11.80428 0.038134 0.025115 0.019582 6.77025 5.41713 6.06830 0.027019 0.071094 0.105046 14.82975 4.13387 6.06830 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----------------------------------------------------------------------------------- total drift: 0.167118 -0.000000 0.110734 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7709329972 eV energy without entropy= -647.7709329972 energy(sigma->0) = -647.77093300 d Force = 0.3110426E-03[-0.276E-05, 0.625E-03] d Energy = 0.3277714E-03-0.167E-04 d Force =-0.1404733E+02[-0.140E+02,-0.141E+02] d Ewald =-0.1404733E+02-0.171E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.7338168E-03 (-0.6313062E-01) number of electron 479.9999901 magnetization augmentation part 17.5165141 magnetization free energy = -0.640228398270E+03 energy without entropy= -0.640228398270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1320168E-02 (-0.1461463E-02) number of electron 479.9999901 magnetization augmentation part 17.5163294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9247 0.9247 free energy = -0.640229718438E+03 energy without entropy= -0.640229718438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4684111E-04 (-0.2633127E-04) number of electron 479.9999901 magnetization augmentation part 17.5163294 magnetization free energy = -0.640229671597E+03 energy without entropy= -0.640229671597E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1704 2 -40.1704 3 -39.4570 4 -39.4570 5 -38.7721 6 -38.7721 7 -42.5989 8 -42.5989 9 -43.5220 10 -43.5220 11 -42.4234 12 -42.4234 13 -97.4909 14 -97.4909 15 -97.7135 16 -97.7135 17 -96.2482 18 -96.2482 19 -97.7165 20 -97.7165 21 -96.4444 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----------------------------------------------------------------------------------------------- -.243E+02 -.309E-10 -.851E+02 0.338E-13 0.171E-12 0.156E-11 0.247E+02 0.000E+00 0.851E+02 -.152E+00 -.668E-11 0.131E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01779 2.25307 3.92932 -0.004437 0.001302 -0.009850 12.07729 7.29793 3.92932 -0.004437 -0.001302 -0.009850 1.20816 7.11182 6.52549 -0.010082 -0.002866 0.000447 9.26766 2.43918 6.52549 -0.010082 0.002866 0.000447 1.43305 7.22456 10.72698 -0.012578 0.003580 0.017813 9.49255 2.32644 10.72698 -0.012578 -0.003580 0.017813 4.07321 2.41602 8.58089 -0.006323 0.060184 -0.044866 12.13271 7.13498 8.58089 -0.006323 -0.060184 -0.044866 6.72631 7.23709 5.11040 -0.006673 -0.017066 -0.011706 14.78581 2.31391 5.11040 -0.006673 0.017066 -0.011706 6.78946 7.18546 12.15792 -0.010477 0.017066 0.030321 14.84896 2.36554 12.15792 -0.010477 -0.017066 0.030321 11.89429 2.35712 8.39940 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10.08253 7.09633 8.37223 -0.001413 -0.013244 -0.008223 6.14813 2.30711 8.31600 -0.017576 -0.004409 -0.002064 14.20763 7.24389 8.31600 -0.017576 0.004409 -0.002064 4.08895 4.19287 7.50091 -0.004278 0.019223 -0.003702 12.14845 5.35813 7.50091 -0.004278 -0.019223 -0.003702 4.02092 0.60656 9.51526 -0.006772 -0.014405 0.015079 12.08042 8.94444 9.51526 -0.006772 0.014405 0.015079 4.21727 1.40009 6.63172 -0.036383 -0.030502 0.066443 12.27677 8.15091 6.63172 -0.036383 0.030502 0.066443 4.37207 3.41325 10.30762 0.078704 -0.061037 0.002870 12.43157 6.13775 10.30762 0.078704 0.061037 0.002870 7.51704 6.10889 3.42456 0.014202 -0.006176 0.037608 15.57654 3.44211 3.42456 0.014202 0.006176 0.037608 7.37944 8.27531 13.93245 0.002898 -0.061052 -0.041007 15.43894 1.27569 13.93245 0.002898 0.061052 -0.041007 4.77488 6.91520 4.46328 0.019691 -0.018829 0.020997 12.83438 2.63580 4.46328 0.019691 0.018829 0.020997 4.78881 7.36995 12.68295 -0.010959 0.010060 0.003027 12.84831 2.18105 12.68295 -0.010959 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0.010133 6.23277 5.28958 13.96567 -0.006147 0.014760 -0.030807 14.29227 4.26142 13.96567 -0.006147 -0.014760 -0.030807 7.45258 8.91433 3.18117 0.026610 -0.055770 -0.065651 15.51208 0.63667 3.18117 0.026610 0.055770 -0.065651 6.77530 4.44959 12.76071 0.007976 -0.004848 -0.006688 14.83480 5.10141 12.76071 0.007976 0.004848 -0.006688 6.89071 0.39159 4.19644 -0.032187 0.035828 0.066449 14.95021 9.15941 4.19644 -0.032187 -0.035828 0.066449 5.49134 6.49364 9.85437 0.023463 -0.005780 0.009327 13.55084 3.05736 9.85437 0.023463 0.005780 0.009327 5.39064 8.00383 7.27054 -0.041590 -0.025978 0.008635 13.45014 1.54717 7.27054 -0.041590 0.025978 0.008635 6.89134 5.72912 9.82553 -0.003621 0.004559 -0.000479 14.95084 3.82188 9.82553 -0.003621 -0.004559 -0.000479 6.82144 8.72055 7.31662 0.011890 -0.000132 -0.019643 14.88094 0.83045 7.31662 0.011890 0.000132 -0.019643 9.36196 6.15945 12.06316 0.000242 -0.030246 -0.009297 1.30246 3.39155 12.06316 0.000242 0.030246 -0.009297 9.26930 8.34085 5.38411 0.004552 -0.035992 -0.003641 1.20980 1.21015 5.38411 0.004552 0.035992 -0.003641 9.31447 6.79733 5.79240 0.001170 0.040611 0.022295 1.25497 2.75367 5.79240 0.001170 -0.040611 0.022295 9.44651 7.72030 11.84194 -0.013202 0.017345 -0.005696 1.38701 1.83070 11.84194 -0.013202 -0.017345 -0.005696 7.17671 5.22136 6.95496 0.001712 0.036515 0.017196 15.23621 4.32964 6.95496 0.001712 -0.036515 0.017196 7.21524 9.11349 10.35217 -0.001791 -0.018705 -0.005468 15.27474 0.43751 10.35217 -0.001791 0.018705 -0.005468 6.72559 4.54964 5.60617 -0.017482 -0.031623 -0.050926 14.78509 5.00136 5.60617 -0.017482 0.031623 -0.050926 6.69490 0.40794 11.57290 -0.016376 0.003596 0.027294 14.75440 9.14306 11.57290 -0.016376 -0.003596 0.027294 ----------------------------------------------------------------------------------- total drift: 0.179576 -0.000000 0.148584 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7746589214 eV energy without entropy= -647.7746589214 energy(sigma->0) = -647.77465892 d Force = 0.3663639E-02[ 0.246E-02, 0.487E-02] d Energy = 0.3725924E-02-0.623E-04 d Force =-0.1755325E+02[-0.176E+02,-0.176E+02] d Ewald =-0.1755324E+02-0.161E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003726 1 .order -0.003664 -0.004866 -0.002461 (g-gl).g = 0.202E-01 g.g = 0.241E-01 gl.gl = 0.275E-01 g(Force) = 0.241E-01 g(Stress)= 0.000E+00 ortho =-0.204E-04 gamma = 0.73703 trial = 0.20209 opt step = 0.40891 (harmonic = 0.40891) maximal distance =0.00875303 next E = -647.775856 (d E = -0.00492) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.1739637E-02 (-0.6565837E-01) number of electron 479.9999898 magnetization augmentation part 17.5174658 magnetization free energy = -0.640227978801E+03 energy without entropy= -0.640227978801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1336977E-02 (-0.1474462E-02) number of electron 479.9999898 magnetization augmentation part 17.5172763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9413 0.9413 free energy = -0.640229315778E+03 energy without entropy= -0.640229315778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4709640E-04 (-0.2723626E-04) number of electron 479.9999898 magnetization augmentation part 17.5172763 magnetization free energy = -0.640229268681E+03 energy without entropy= -0.640229268681E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1697 2 -40.1697 3 -39.4589 4 -39.4589 5 -38.7762 6 -38.7762 7 -42.6023 8 -42.6023 9 -43.5214 10 -43.5214 11 -42.4286 12 -42.4286 13 -97.4948 14 -97.4948 15 -97.7137 16 -97.7137 17 -96.2547 18 -96.2547 19 -97.7162 20 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energies occupation 1 -32.8912 2.00000 2 -32.8912 2.00000 3 -32.1760 2.00000 4 -32.1760 2.00000 5 -31.4939 2.00000 6 -31.4939 2.00000 7 -24.7405 2.00000 8 -24.7404 2.00000 9 -24.6229 2.00000 10 -24.6229 2.00000 11 -24.2710 2.00000 12 -24.2665 2.00000 13 -24.2065 2.00000 14 -24.2023 2.00000 15 -24.1868 2.00000 16 -24.1849 2.00000 17 -23.9158 2.00000 18 -23.9143 2.00000 19 -23.8756 2.00000 20 -23.8756 2.00000 21 -23.8716 2.00000 22 -23.8715 2.00000 23 -23.6325 2.00000 24 -23.6325 2.00000 25 -23.5580 2.00000 26 -23.5579 2.00000 27 -23.4413 2.00000 28 -23.4405 2.00000 29 -23.3705 2.00000 30 -23.3698 2.00000 31 -23.2762 2.00000 32 -23.2759 2.00000 33 -23.1488 2.00000 34 -23.1486 2.00000 35 -23.0323 2.00000 36 -23.0320 2.00000 37 -22.8869 2.00000 38 -22.8868 2.00000 39 -22.8284 2.00000 40 -22.8281 2.00000 41 -22.6200 2.00000 42 -22.6198 2.00000 43 -17.3535 2.00000 44 -17.3498 2.00000 45 -17.3039 2.00000 46 -17.3015 2.00000 47 -17.2377 2.00000 48 -17.2318 2.00000 49 -17.1542 2.00000 50 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0.035433 0.007824 -0.012372 1.20871 1.20939 5.38510 0.035433 -0.007824 -0.012372 9.31459 6.79912 5.79655 -0.023849 0.072684 0.011793 1.25509 2.75188 5.79655 -0.023849 -0.072684 0.011793 9.44620 7.71943 11.84137 -0.002788 0.023770 -0.003318 1.38670 1.83157 11.84137 -0.002788 -0.023770 -0.003318 7.17564 5.22302 6.95524 0.020273 0.029315 0.059577 15.23514 4.32798 6.95524 0.020273 -0.029315 0.059577 7.21535 9.11367 10.35164 -0.012160 -0.021002 0.015778 15.27485 0.43733 10.35164 -0.012160 0.021002 0.015778 6.72454 4.54966 5.60685 -0.012691 0.046519 -0.010611 14.78404 5.00134 5.60685 -0.012691 -0.046519 -0.010611 6.69523 0.40788 11.57246 -0.019315 0.022028 0.036203 14.75473 9.14312 11.57246 -0.019315 -0.022028 0.036203 ----------------------------------------------------------------------------------- total drift: 0.213017 0.000000 0.132573 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7760032553 eV energy without entropy= -647.7760032553 energy(sigma->0) = -647.77600326 d Force = 0.1292524E-02[ 0.664E-04, 0.252E-02] d Energy = 0.1344334E-02-0.518E-04 d Force =-0.1795751E+02[-0.180E+02,-0.180E+02] d Ewald =-0.1795751E+02-0.189E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1489632E-02 (-0.3577719E-01) number of electron 479.9999899 magnetization augmentation part 17.5179009 magnetization free energy = -0.640230805410E+03 energy without entropy= -0.640230805410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7209028E-03 (-0.7609760E-03) number of electron 479.9999899 magnetization augmentation part 17.5176573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9575 0.9575 free energy = -0.640231526312E+03 energy without entropy= -0.640231526312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1178406E-04 (-0.1284138E-04) number of electron 479.9999899 magnetization augmentation part 17.5176573 magnetization free energy = -0.640231514528E+03 energy without entropy= -0.640231514528E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1692 2 -40.1692 3 -39.4604 4 -39.4604 5 -38.7797 6 -38.7797 7 -42.6046 8 -42.6046 9 -43.5216 10 -43.5216 11 -42.4326 12 -42.4326 13 -97.4981 14 -97.4981 15 -97.7145 16 -97.7145 17 -96.2594 18 -96.2594 19 -97.7150 20 -97.7150 21 -96.4509 22 -96.4509 23 -97.4278 24 -97.4278 25 -96.4624 26 -96.4624 27 -97.5329 28 -97.5329 29 -97.6065 30 -97.6065 31 -78.8879 32 -78.8879 33 -78.9565 34 -78.9565 35 -78.8991 36 -78.8991 37 -78.5757 38 -78.5757 39 -79.5702 40 -79.5702 41 -78.1013 42 -78.1013 43 -80.0395 44 -80.0395 45 -79.1819 46 -79.1819 47 -79.6246 48 -79.6246 49 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0.00000 290 3.5578 0.00000 291 3.6232 0.00000 292 3.6468 0.00000 293 3.6512 0.00000 294 3.7020 0.00000 295 3.7421 0.00000 296 3.7821 0.00000 297 3.8193 0.00000 298 3.8528 0.00000 299 3.8542 0.00000 300 3.8870 0.00000 301 3.9416 0.00000 302 3.9658 0.00000 303 4.0394 0.00000 304 4.0421 0.00000 305 4.0471 0.00000 306 4.0603 0.00000 307 4.0790 0.00000 308 4.1075 0.00000 309 4.1091 0.00000 310 4.1279 0.00000 311 4.1682 0.00000 312 4.1901 0.00000 313 4.2096 0.00000 314 4.2158 0.00000 315 4.2535 0.00000 316 4.2769 0.00000 317 4.3100 0.00000 318 4.3243 0.00000 319 4.3846 0.00000 320 4.3870 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.8907 2.00000 2 -32.8907 2.00000 3 -32.1774 2.00000 4 -32.1774 2.00000 5 -31.4974 2.00000 6 -31.4974 2.00000 7 -24.7410 2.00000 8 -24.7409 2.00000 9 -24.6198 2.00000 10 -24.6197 2.00000 11 -24.2722 2.00000 12 -24.2676 2.00000 13 -24.2109 2.00000 14 -24.2067 2.00000 15 -24.1917 2.00000 16 -24.1897 2.00000 17 -23.9148 2.00000 18 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0.010631 0.007856 6.95856 5.36645 3.12912 0.055548 -0.005208 0.022203 15.01806 4.18455 3.12912 0.055548 0.005208 0.022203 6.85635 9.08201 14.08987 0.038115 0.008496 -0.004846 14.91585 0.46899 14.08987 0.038115 -0.008496 -0.004846 12.26588 3.40868 4.68180 -0.035734 -0.016737 -0.008593 4.20638 6.14232 4.68180 -0.035734 0.016737 -0.008593 12.26365 1.38970 12.57718 0.006093 -0.028511 0.000686 4.20415 8.16130 12.57718 0.006093 0.028511 0.000686 4.18324 6.58194 12.63347 0.023087 -0.007218 0.004239 12.24274 2.96906 12.63347 0.023087 0.007218 0.004239 4.15184 7.68385 4.41028 0.005265 -0.038318 0.008890 12.21134 1.86715 4.41028 0.005265 0.038318 0.008890 6.22820 5.29048 13.96319 -0.021764 0.007661 -0.009804 14.28770 4.26052 13.96319 -0.021764 -0.007661 -0.009804 7.45594 8.91488 3.18108 -0.003135 -0.042079 -0.029222 15.51544 0.63612 3.18108 -0.003135 0.042079 -0.029222 6.77526 4.44972 12.76064 0.004544 -0.018314 -0.007767 14.83476 5.10128 12.76064 0.004544 0.018314 -0.007767 6.89091 0.39246 4.19684 -0.025532 0.036083 0.058760 14.95041 9.15854 4.19684 -0.025532 -0.036083 0.058760 5.49183 6.49479 9.85433 0.000069 -0.005976 -0.010157 13.55133 3.05621 9.85433 0.000069 0.005976 -0.010157 5.39066 8.00201 7.27065 0.007312 0.002073 -0.031427 13.45016 1.54899 7.27065 0.007312 -0.002073 -0.031427 6.89153 5.72917 9.82520 -0.004722 0.000174 -0.007912 14.95103 3.82183 9.82520 -0.004722 -0.000174 -0.007912 6.82165 8.72006 7.31526 0.030042 0.008515 -0.004300 14.88115 0.83094 7.31526 0.030042 -0.008515 -0.004300 9.36196 6.15718 12.06150 0.011311 -0.033408 -0.003813 1.30246 3.39382 12.06150 0.011311 0.033408 -0.003813 9.26787 8.34224 5.38565 0.034008 0.010708 -0.013500 1.20837 1.20876 5.38565 0.034008 -0.010708 -0.013500 9.31440 6.80122 5.79959 -0.012652 0.053219 0.018725 1.25490 2.74978 5.79959 -0.012652 -0.053219 0.018725 9.44596 7.71910 11.84094 -0.003133 0.016467 -0.001521 1.38646 1.83190 11.84094 -0.003133 -0.016467 -0.001521 7.17514 5.22452 6.95613 0.016467 0.024753 0.049374 15.23464 4.32648 6.95613 0.016467 -0.024753 0.049374 7.21529 9.11355 10.35145 -0.004190 -0.014975 -0.001186 15.27479 0.43745 10.35145 -0.004190 0.014975 -0.001186 6.72366 4.55022 5.60720 -0.009683 0.046704 -0.004862 14.78316 5.00078 5.60720 -0.009683 -0.046704 -0.004862 6.69523 0.40810 11.57258 -0.017065 0.019276 0.030051 14.75473 9.14290 11.57258 -0.017065 -0.019276 0.030051 ----------------------------------------------------------------------------------- total drift: 0.219947 0.000000 0.141094 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7794301288 eV energy without entropy= -647.7794301288 energy(sigma->0) = -647.77943013 d Force = 0.3358712E-02[ 0.291E-02, 0.381E-02] d Energy = 0.3426873E-02-0.682E-04 d Force =-0.1373236E+02[-0.137E+02,-0.137E+02] d Ewald =-0.1373236E+02 0.176E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003427 1 .order -0.003359 -0.003811 -0.002907 (g-gl).g = 0.143E-01 g.g = 0.155E-01 gl.gl = 0.241E-01 g(Force) = 0.155E-01 g(Stress)= 0.000E+00 ortho = 0.321E-03 gamma = 0.59293 trial = 0.24346 opt step = 0.97382 (harmonic = 1.02634) maximal distance =0.01462302 next E = -647.784036 (d E = -0.00803) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5494968E-02 (-0.3259011E+00) number of electron 479.9999903 magnetization augmentation part 17.5184720 magnetization free energy = -0.640226031344E+03 energy without entropy= -0.640226031344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.6659174E-02 (-0.7104302E-02) number of electron 479.9999903 magnetization augmentation part 17.5181468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9120 0.9120 free energy = -0.640232690518E+03 energy without entropy= -0.640232690518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2596516E-03 (-0.1129082E-03) number of electron 479.9999903 magnetization augmentation part 17.5185530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5517 1.0263 2.0771 free energy = -0.640232430866E+03 energy without entropy= -0.640232430866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3282685E-04 (-0.1100953E-03) number of electron 479.9999903 magnetization augmentation part 17.5194346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 2.2827 0.9904 0.9904 free energy = -0.640232463693E+03 energy without entropy= -0.640232463693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2934566E-04 (-0.1926276E-04) number of electron 479.9999903 magnetization augmentation part 17.5194346 magnetization free energy = -0.640232493039E+03 energy without entropy= -0.640232493039E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1661 2 -40.1661 3 -39.4627 4 -39.4627 5 -38.7877 6 -38.7877 7 -42.6068 8 -42.6068 9 -43.5227 10 -43.5227 11 -42.4415 12 -42.4415 13 -97.5051 14 -97.5051 15 -97.7165 16 -97.7165 17 -96.2714 18 -96.2714 19 -97.7093 20 -97.7093 21 -96.4588 22 -96.4588 23 -97.4241 24 -97.4241 25 -96.4682 26 -96.4682 27 -97.5327 28 -97.5327 29 -97.6110 30 -97.6110 31 -78.9047 32 -78.9047 33 -78.9577 34 -78.9577 35 -78.8982 36 -78.8982 37 -78.5813 38 -78.5813 39 -79.5759 40 -79.5759 41 -78.1067 42 -78.1067 43 -80.0374 44 -80.0374 45 -79.1822 46 -79.1822 47 -79.6300 48 -79.6300 49 -78.3706 50 -78.3706 51 -80.0065 52 -80.0065 53 -78.6965 54 -78.6965 55 -79.3757 56 -79.3757 57 -78.7037 58 -78.7037 59 -79.5996 60 -79.5996 61 -78.2867 62 -78.2867 63 -79.3196 64 -79.3196 65 -78.4258 66 -78.4258 67 -42.3886 68 -42.3886 69 -42.3260 70 -42.3260 71 -42.4554 72 -42.4554 73 -42.4944 74 -42.4944 75 -42.4964 76 -42.4964 77 -41.6604 78 -41.6604 79 -42.3641 80 -42.3641 81 -42.2382 82 -42.2382 83 -41.1862 84 -41.1862 85 -42.9997 86 -42.9997 87 -41.4100 88 -41.4100 89 -43.2711 90 -43.2711 91 -42.8014 92 -42.8014 93 -43.4562 94 -43.4562 95 -43.8581 96 -43.8581 97 -42.9781 98 -42.9781 99 -43.1355 100 -43.1355 101 -41.7689 102 -41.7689 103 -41.6081 104 -41.6081 105 -42.9743 106 -42.9743 107 -42.7477 108 -42.7477 109 -43.9169 110 -43.9169 111 -41.7767 112 -41.7767 113 -43.2037 114 -43.2037 115 -42.3488 116 -42.3488 117 -42.5118 118 -42.5118 119 -42.2068 120 -42.2068 121 -42.5898 122 -42.5898 123 -41.5838 124 -41.5838 125 -43.0004 126 -43.0004 127 -43.2374 128 -43.2374 129 -41.6216 130 -41.6216 131 -42.5988 132 -42.5988 133 -42.0979 134 -42.0979 135 -42.8287 136 -42.8287 137 -41.7099 138 -41.7099 E-fermi : -3.5427 XC(G=0): -3.6656 alpha+bet : -2.6498 Fermi energy: -3.5426528483 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8878 2.00000 2 -32.8878 2.00000 3 -32.1797 2.00000 4 -32.1797 2.00000 5 -31.5054 2.00000 6 -31.5054 2.00000 7 -24.7413 2.00000 8 -24.7410 2.00000 9 -24.6072 2.00000 10 -24.6071 2.00000 11 -24.2755 2.00000 12 -24.2695 2.00000 13 -24.2220 2.00000 14 -24.2181 2.00000 15 -24.2061 2.00000 16 -24.2019 2.00000 17 -23.9068 2.00000 18 -23.9052 2.00000 19 -23.8633 2.00000 20 -23.8631 2.00000 21 -23.8509 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2.00000 171 -5.8633 2.00000 172 -5.8487 2.00000 173 -5.8043 2.00000 174 -5.7649 2.00000 175 -5.6973 2.00000 176 -5.6551 2.00000 177 -5.6446 2.00000 178 -5.6246 2.00000 179 -5.5869 2.00000 180 -5.5768 2.00000 181 -5.5648 2.00000 182 -5.5573 2.00000 183 -5.5103 2.00000 184 -5.5079 2.00000 185 -5.4981 2.00000 186 -5.4783 2.00000 187 -5.4734 2.00000 188 -5.4475 2.00000 189 -5.4417 2.00000 190 -5.4270 2.00000 191 -5.3940 2.00000 192 -5.3814 2.00000 193 -5.3726 2.00000 194 -5.3712 2.00000 195 -5.3642 2.00000 196 -5.3486 2.00000 197 -5.3191 2.00000 198 -5.3162 2.00000 199 -5.3033 2.00000 200 -5.2909 2.00000 201 -5.2604 2.00000 202 -5.2451 2.00000 203 -5.2377 2.00000 204 -5.2330 2.00000 205 -5.2197 2.00000 206 -5.2027 2.00000 207 -5.1967 2.00000 208 -5.1917 2.00000 209 -5.1722 2.00000 210 -5.1476 2.00000 211 -5.1470 2.00000 212 -5.1264 2.00000 213 -5.1127 2.00000 214 -5.1126 2.00000 215 -5.0973 2.00000 216 -5.0941 2.00000 217 -5.0399 2.00000 218 -5.0315 2.00000 219 -4.9949 2.00000 220 -4.9872 2.00000 221 -4.9542 2.00000 222 -4.9501 2.00000 223 -4.3944 2.00000 224 -4.3853 2.00000 225 -4.3850 2.00000 226 -4.3520 2.00000 227 -4.2675 2.00000 228 -4.1981 2.00000 229 -4.1659 2.00000 230 -4.1654 2.00000 231 -4.1336 2.00000 232 -4.1233 2.00000 233 -4.0997 2.00000 234 -4.0937 2.00000 235 -4.0802 2.00000 236 -3.9976 2.00000 237 -3.9464 2.00000 238 -3.9190 2.00000 239 -3.8913 2.00000 240 -3.8911 2.00000 241 -0.1859 0.00000 242 0.4319 0.00000 243 0.7219 0.00000 244 0.8537 0.00000 245 1.3031 0.00000 246 1.4036 0.00000 247 1.4784 0.00000 248 1.6050 0.00000 249 1.7259 0.00000 250 1.7398 0.00000 251 1.7478 0.00000 252 2.0153 0.00000 253 2.0961 0.00000 254 2.1591 0.00000 255 2.1782 0.00000 256 2.2005 0.00000 257 2.2588 0.00000 258 2.3851 0.00000 259 2.3976 0.00000 260 2.4967 0.00000 261 2.5197 0.00000 262 2.6038 0.00000 263 2.6300 0.00000 264 2.7125 0.00000 265 2.7127 0.00000 266 2.7521 0.00000 267 2.8012 0.00000 268 2.8125 0.00000 269 2.9197 0.00000 270 2.9605 0.00000 271 3.0073 0.00000 272 3.0105 0.00000 273 3.0479 0.00000 274 3.0947 0.00000 275 3.1036 0.00000 276 3.1358 0.00000 277 3.1919 0.00000 278 3.1988 0.00000 279 3.2772 0.00000 280 3.2923 0.00000 281 3.3045 0.00000 282 3.3522 0.00000 283 3.4265 0.00000 284 3.4314 0.00000 285 3.4476 0.00000 286 3.4693 0.00000 287 3.4812 0.00000 288 3.4924 0.00000 289 3.5197 0.00000 290 3.5567 0.00000 291 3.6204 0.00000 292 3.6492 0.00000 293 3.6518 0.00000 294 3.6997 0.00000 295 3.7413 0.00000 296 3.7799 0.00000 297 3.8215 0.00000 298 3.8529 0.00000 299 3.8538 0.00000 300 3.8886 0.00000 301 3.9404 0.00000 302 3.9659 0.00000 303 4.0365 0.00000 304 4.0380 0.00000 305 4.0473 0.00000 306 4.0588 0.00000 307 4.0754 0.00000 308 4.1069 0.00000 309 4.1103 0.00000 310 4.1285 0.00000 311 4.1692 0.00000 312 4.1921 0.00000 313 4.2116 0.00000 314 4.2173 0.00000 315 4.2533 0.00000 316 4.2815 0.00000 317 4.3126 0.00000 318 4.3256 0.00000 319 4.3868 0.00000 320 4.3921 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------------------- -.253E+02 -.108E-09 -.856E+02 0.126E-12 0.142E-12 -.158E-11 0.254E+02 0.000E+00 0.854E+02 -.410E-01 0.797E-11 0.192E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01344 2.25100 3.93750 0.014160 0.012951 -0.020444 12.07294 7.30000 3.93750 0.014160 -0.012951 -0.020444 1.20342 7.10692 6.52724 -0.005293 0.001974 -0.008080 9.26292 2.44408 6.52724 -0.005293 -0.001974 -0.008080 1.43178 7.22671 10.72572 -0.011266 0.001793 0.014241 9.49128 2.32429 10.72572 -0.011266 -0.001793 0.014241 4.07107 2.41199 8.57987 0.014077 0.079933 -0.049742 12.13057 7.13901 8.57987 0.014077 -0.079933 -0.049742 6.72656 7.23519 5.10734 -0.005196 0.013860 -0.005667 14.78606 2.31581 5.10734 -0.005196 -0.013860 -0.005667 6.79077 7.18435 12.15760 -0.015343 0.033150 0.024290 14.85027 2.36665 12.15760 -0.015343 -0.033150 0.024290 11.89656 2.35827 8.39755 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7.09521 8.37011 0.074587 0.040717 -0.015600 6.14625 2.30661 8.31641 -0.018319 0.001725 -0.009230 14.20575 7.24439 8.31641 -0.018319 -0.001725 -0.009230 4.08781 4.19172 7.50017 0.011318 0.026556 0.032543 12.14731 5.35928 7.50017 0.011318 -0.026556 0.032543 4.01663 0.60537 9.51514 0.005519 0.022867 0.020201 12.07613 8.94563 9.51514 0.005519 -0.022867 0.020201 4.21289 1.39094 6.63892 0.059644 -0.013389 0.064622 12.27239 8.16006 6.63892 0.059644 0.013389 0.064622 4.37645 3.41074 10.30496 -0.196336 0.097672 -0.003318 12.43595 6.14026 10.30496 -0.196336 -0.097672 -0.003318 7.52232 6.10376 3.43227 -0.029539 0.024270 -0.006622 15.58182 3.44724 3.43227 -0.029539 -0.024270 -0.006622 7.38799 8.27863 13.92660 -0.133120 0.199771 -0.010897 15.44749 1.27237 13.92660 -0.133120 -0.199771 -0.010897 4.77556 6.91729 4.46224 0.041784 0.038703 0.002173 12.83506 2.63371 4.46224 0.041784 -0.038703 0.002173 4.78828 7.37136 12.68533 -0.003131 0.017927 -0.019527 12.84778 2.17964 12.68533 -0.003131 -0.017927 -0.019527 6.82186 8.99805 3.91122 0.090987 -0.040042 -0.093537 14.88136 0.55295 3.91122 0.090987 0.040042 -0.093537 6.76218 5.36309 13.15782 0.044120 0.006717 -0.066403 14.82168 4.18791 13.15782 0.044120 -0.006717 -0.066403 6.11158 8.39212 6.69646 -0.093129 -0.042531 0.036195 14.17108 1.15888 6.69646 -0.093129 0.042531 0.036195 6.33441 6.35968 10.33533 0.053800 0.002051 0.062104 14.39391 3.19132 10.33533 0.053800 -0.002051 0.062104 8.71730 7.53918 5.54991 -0.065359 0.014089 -0.007166 0.65780 2.01182 5.54991 -0.065359 -0.014089 -0.007166 8.82271 6.94512 11.80385 -0.018974 -0.003909 -0.013678 0.76321 2.60588 11.80385 -0.018974 0.003909 -0.013678 6.76791 5.42321 6.07259 -0.015568 -0.063469 -0.015370 14.82741 4.12779 6.07259 -0.015568 0.063469 -0.015370 6.79244 9.03090 11.23276 -0.037560 -0.021168 0.031997 14.85194 0.52010 11.23276 -0.037560 0.021168 0.031997 9.53605 6.29773 8.56454 -0.027149 -0.051025 0.011368 1.47655 3.25327 8.56454 -0.027149 0.051025 0.011368 9.52145 7.88356 8.56760 -0.010778 0.024025 -0.001660 1.46195 1.66744 8.56760 -0.010778 -0.024025 -0.001660 6.68265 3.11622 8.49730 -0.000558 -0.012319 0.007843 14.74215 6.43478 8.49730 -0.000558 0.012319 0.007843 6.70375 1.54934 8.61414 0.008991 -0.004694 0.004485 14.76325 8.00166 8.61414 0.008991 0.004694 0.004485 11.60577 5.26094 6.68312 -0.013760 0.025897 -0.024790 3.54627 4.29006 6.68312 -0.013760 -0.025897 -0.024790 11.69469 9.00582 10.43706 -0.010873 0.043540 0.016364 3.63519 0.54518 10.43706 -0.010873 -0.043540 0.016364 4.07761 5.08463 7.92149 0.013995 -0.030252 0.013575 12.13711 4.46637 7.92149 0.013995 0.030252 0.013575 3.96301 9.24999 9.13864 -0.009835 -0.026566 0.005511 12.02251 0.30101 9.13864 -0.009835 0.026566 0.005511 11.83545 5.61655 10.91673 0.095332 0.074614 -0.080972 3.77595 3.93445 10.91673 0.095332 -0.074614 -0.080972 11.68083 8.87803 6.30692 -0.037061 0.069819 -0.021242 3.62133 0.67297 6.30692 -0.037061 -0.069819 -0.021242 5.11154 3.07630 10.88228 0.098403 -0.027677 0.094277 13.17104 6.47470 10.88228 0.098403 0.027677 0.094277 5.12065 1.02582 6.59448 -0.073372 0.002664 0.013399 13.18015 8.52518 6.59448 -0.073372 -0.002664 0.013399 0.24046 0.95876 13.75586 0.015212 -0.006930 0.001317 8.29996 8.59224 13.75586 0.015212 0.006930 0.001317 0.29073 3.87185 3.75497 0.048114 0.000042 0.021271 8.35023 5.67915 3.75497 0.048114 -0.000042 0.021271 6.96953 5.35744 3.13510 0.023707 -0.043464 0.010363 15.02903 4.19356 3.13510 0.023707 0.043464 0.010363 6.86101 9.08842 14.08652 0.144491 -0.186059 -0.040142 14.92051 0.46258 14.08652 0.144491 0.186059 -0.040142 12.26553 3.40584 4.67962 -0.048895 0.035963 0.003870 4.20603 6.14516 4.67962 -0.048895 -0.035963 0.003870 12.26337 1.38866 12.57642 0.017200 -0.009972 0.006504 4.20387 8.16234 12.57642 0.017200 0.009972 0.006504 4.18394 6.58261 12.63018 0.009786 -0.017107 0.009057 12.24344 2.96839 12.63018 0.009786 0.017107 0.009057 4.15124 7.68340 4.41050 0.005619 -0.007204 0.004168 12.21074 1.86760 4.41050 0.005619 0.007204 0.004168 6.22235 5.29183 13.95959 -0.056218 -0.003918 0.039571 14.28185 4.25917 13.95959 -0.056218 0.003918 0.039571 7.46052 8.91438 3.17970 -0.076068 0.002183 0.065530 15.52002 0.63662 3.17970 -0.076068 -0.002183 0.065530 6.77533 4.44939 12.76030 0.001035 0.000764 0.007362 14.83483 5.10161 12.76030 0.001035 -0.000764 0.007362 6.89043 0.39405 4.19868 0.001151 0.072289 0.043080 14.94993 9.15695 4.19868 0.001151 -0.072289 0.043080 5.49277 6.49605 9.85432 -0.048721 -0.002237 -0.045489 13.55227 3.05495 9.85432 -0.048721 0.002237 -0.045489 5.39052 7.99962 7.27032 0.052006 0.029113 -0.058716 13.45002 1.55138 7.27032 0.052006 -0.029113 -0.058716 6.89167 5.72930 9.82470 -0.002333 -0.007259 -0.017580 14.95117 3.82170 9.82470 -0.002333 0.007259 -0.017580 6.82248 8.71961 7.31338 0.038530 0.013633 0.012304 14.88198 0.83139 7.31338 0.038530 -0.013633 0.012304 9.36221 6.15353 12.05939 0.009117 -0.007137 -0.005247 1.30271 3.39747 12.05939 0.009117 0.007137 -0.005247 9.26684 8.34412 5.38731 0.028868 0.016795 -0.015457 1.20734 1.20688 5.38731 0.028868 -0.016795 -0.015457 9.31382 6.80754 5.80871 0.024634 -0.006891 0.042330 1.25432 2.74346 5.80871 0.024634 0.006891 0.042330 9.44522 7.71811 11.83964 -0.004004 -0.006660 0.004423 1.38572 1.83289 11.83964 -0.004004 0.006660 0.004423 7.17362 5.22903 6.95882 0.004790 0.010928 0.015796 15.23312 4.32197 6.95882 0.004790 -0.010928 0.015796 7.21510 9.11320 10.35090 0.021813 0.002708 -0.055050 15.27460 0.43780 10.35090 0.021813 -0.002708 -0.055050 6.72101 4.55190 5.60824 0.000132 0.041222 0.008793 14.78051 4.99910 5.60824 0.000132 -0.041222 0.008793 6.69524 0.40876 11.57294 -0.009734 0.007997 0.010286 14.75474 9.14224 11.57294 -0.009734 -0.007997 0.010286 ----------------------------------------------------------------------------------- total drift: 0.114158 -0.000000 0.073806 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7839470961 eV energy without entropy= -647.7839470961 energy(sigma->0) = -647.78394710 d Force = 0.4360766E-02[ 0.127E-05, 0.872E-02] d Energy = 0.4516967E-02-0.156E-03 d Force =-0.4114896E+02[-0.411E+02,-0.412E+02] d Ewald =-0.4114902E+02 0.568E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1298216E-02 (-0.1447392E-01) number of electron 479.9999905 magnetization augmentation part 17.5188164 magnetization free energy = -0.640233761909E+03 energy without entropy= -0.640233761909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3189680E-03 (-0.3297949E-03) number of electron 479.9999905 magnetization augmentation part 17.5184804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9396 0.9396 free energy = -0.640234080877E+03 energy without entropy= -0.640234080877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3920544E-05 (-0.4052592E-05) number of electron 479.9999905 magnetization augmentation part 17.5184804 magnetization free energy = -0.640234084797E+03 energy without entropy= -0.640234084797E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1658 2 -40.1658 3 -39.4634 4 -39.4634 5 -38.7896 6 -38.7896 7 -42.6075 8 -42.6075 9 -43.5229 10 -43.5229 11 -42.4431 12 -42.4431 13 -97.5056 14 -97.5056 15 -97.7182 16 -97.7182 17 -96.2722 18 -96.2722 19 -97.7100 20 -97.7100 21 -96.4611 22 -96.4611 23 -97.4242 24 -97.4242 25 -96.4711 26 -96.4711 27 -97.5343 28 -97.5343 29 -97.6126 30 -97.6126 31 -78.9081 32 -78.9081 33 -78.9594 34 -78.9594 35 -78.8983 36 -78.8983 37 -78.5808 38 -78.5808 39 -79.5765 40 -79.5765 41 -78.1092 42 -78.1092 43 -80.0355 44 -80.0355 45 -79.1826 46 -79.1826 47 -79.6310 48 -79.6310 49 -78.3717 50 -78.3717 51 -80.0039 52 -80.0039 53 -78.6972 54 -78.6972 55 -79.3766 56 -79.3766 57 -78.7045 58 -78.7045 59 -79.6022 60 -79.6022 61 -78.2874 62 -78.2874 63 -79.3202 64 -79.3202 65 -78.4256 66 -78.4256 67 -42.3896 68 -42.3896 69 -42.3301 70 -42.3301 71 -42.4569 72 -42.4569 73 -42.4949 74 -42.4949 75 -42.4962 76 -42.4962 77 -41.6614 78 -41.6614 79 -42.3626 80 -42.3626 81 -42.2381 82 -42.2381 83 -41.1932 84 -41.1932 85 -42.9991 86 -42.9991 87 -41.4071 88 -41.4071 89 -43.2710 90 -43.2710 91 -42.8028 92 -42.8028 93 -43.4549 94 -43.4549 95 -43.8579 96 -43.8579 97 -42.9840 98 -42.9840 99 -43.1334 100 -43.1334 101 -41.7708 102 -41.7708 103 -41.6104 104 -41.6104 105 -42.9773 106 -42.9773 107 -42.7466 108 -42.7466 109 -43.9201 110 -43.9201 111 -41.7776 112 -41.7776 113 -43.2009 114 -43.2009 115 -42.3482 116 -42.3482 117 -42.5151 118 -42.5151 119 -42.2082 120 -42.2082 121 -42.5879 122 -42.5879 123 -41.5833 124 -41.5833 125 -42.9996 126 -42.9996 127 -43.2400 128 -43.2400 129 -41.6208 130 -41.6208 131 -42.5966 132 -42.5966 133 -42.0990 134 -42.0990 135 -42.8318 136 -42.8318 137 -41.7095 138 -41.7095 E-fermi : -3.5435 XC(G=0): -3.6656 alpha+bet : -2.6498 Fermi energy: -3.5434654542 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8875 2.00000 2 -32.8875 2.00000 3 -32.1804 2.00000 4 -32.1804 2.00000 5 -31.5073 2.00000 6 -31.5073 2.00000 7 -24.7404 2.00000 8 -24.7402 2.00000 9 -24.6052 2.00000 10 -24.6051 2.00000 11 -24.2761 2.00000 12 -24.2700 2.00000 13 -24.2234 2.00000 14 -24.2194 2.00000 15 -24.2078 2.00000 16 -24.2035 2.00000 17 -23.9071 2.00000 18 -23.9055 2.00000 19 -23.8635 2.00000 20 -23.8633 2.00000 21 -23.8541 2.00000 22 -23.8540 2.00000 23 -23.6404 2.00000 24 -23.6377 2.00000 25 -23.5720 2.00000 26 -23.5680 2.00000 27 -23.4636 2.00000 28 -23.4627 2.00000 29 -23.3850 2.00000 30 -23.3847 2.00000 31 -23.2903 2.00000 32 -23.2903 2.00000 33 -23.1598 2.00000 34 -23.1595 2.00000 35 -23.0405 2.00000 36 -23.0404 2.00000 37 -22.9016 2.00000 38 -22.9003 2.00000 39 -22.8245 2.00000 40 -22.8237 2.00000 41 -22.6342 2.00000 42 -22.6339 2.00000 43 -17.3640 2.00000 44 -17.3614 2.00000 45 -17.2961 2.00000 46 -17.2881 2.00000 47 -17.2467 2.00000 48 -17.2458 2.00000 49 -17.1569 2.00000 50 -17.1424 2.00000 51 -17.0959 2.00000 52 -17.0770 2.00000 53 -17.0308 2.00000 54 -17.0202 2.00000 55 -16.4132 2.00000 56 -16.4126 2.00000 57 -16.2981 2.00000 58 -16.2977 2.00000 59 -16.2292 2.00000 60 -16.2240 2.00000 61 -16.0682 2.00000 62 -16.0665 2.00000 63 -16.0311 2.00000 64 -16.0281 2.00000 65 -15.8801 2.00000 66 -15.8788 2.00000 67 -15.6668 2.00000 68 -15.6643 2.00000 69 -15.6396 2.00000 70 -15.6393 2.00000 71 -15.6174 2.00000 72 -15.6146 2.00000 73 -14.9838 2.00000 74 -14.9830 2.00000 75 -14.9598 2.00000 76 -14.9590 2.00000 77 -14.9224 2.00000 78 -14.9223 2.00000 79 -12.4557 2.00000 80 -12.4384 2.00000 81 -12.3776 2.00000 82 -12.3753 2.00000 83 -12.1704 2.00000 84 -12.1543 2.00000 85 -12.0799 2.00000 86 -12.0661 2.00000 87 -11.9934 2.00000 88 -11.9704 2.00000 89 -11.7515 2.00000 90 -11.7452 2.00000 91 -11.7256 2.00000 92 -11.7103 2.00000 93 -11.6030 2.00000 94 -11.5967 2.00000 95 -11.5664 2.00000 96 -11.5634 2.00000 97 -11.4134 2.00000 98 -11.3757 2.00000 99 -11.3597 2.00000 100 -11.3591 2.00000 101 -11.3125 2.00000 102 -11.2752 2.00000 103 -11.1542 2.00000 104 -11.1496 2.00000 105 -11.0417 2.00000 106 -11.0398 2.00000 107 -10.9499 2.00000 108 -10.9278 2.00000 109 -10.8189 2.00000 110 -10.7114 2.00000 111 -10.6022 2.00000 112 -10.5274 2.00000 113 -10.4626 2.00000 114 -10.4620 2.00000 115 -10.3119 2.00000 116 -10.2747 2.00000 117 -9.6929 2.00000 118 -9.6370 2.00000 119 -9.3802 2.00000 120 -9.3548 2.00000 121 -9.3118 2.00000 122 -9.2937 2.00000 123 -9.2779 2.00000 124 -9.2027 2.00000 125 -9.1644 2.00000 126 -9.1600 2.00000 127 -8.8582 2.00000 128 -8.7896 2.00000 129 -8.7694 2.00000 130 -8.7649 2.00000 131 -8.7187 2.00000 132 -8.6367 2.00000 133 -8.6144 2.00000 134 -8.5394 2.00000 135 -8.5112 2.00000 136 -8.4653 2.00000 137 -8.4337 2.00000 138 -8.4308 2.00000 139 -8.2448 2.00000 140 -8.2434 2.00000 141 -8.1854 2.00000 142 -8.0829 2.00000 143 -8.0404 2.00000 144 -7.9252 2.00000 145 -7.9119 2.00000 146 -7.9067 2.00000 147 -7.8661 2.00000 148 -7.8659 2.00000 149 -7.7444 2.00000 150 -7.6096 2.00000 151 -7.1677 2.00000 152 -7.1579 2.00000 153 -6.9254 2.00000 154 -6.9228 2.00000 155 -6.7574 2.00000 156 -6.7299 2.00000 157 -6.6623 2.00000 158 -6.6284 2.00000 159 -6.5606 2.00000 160 -6.5578 2.00000 161 -6.4058 2.00000 162 -6.3951 2.00000 163 -6.2843 2.00000 164 -6.2154 2.00000 165 -6.2104 2.00000 166 -6.2044 2.00000 167 -6.1159 2.00000 168 -6.1010 2.00000 169 -5.9873 2.00000 170 -5.9619 2.00000 171 -5.8645 2.00000 172 -5.8498 2.00000 173 -5.8051 2.00000 174 -5.7659 2.00000 175 -5.6982 2.00000 176 -5.6561 2.00000 177 -5.6456 2.00000 178 -5.6256 2.00000 179 -5.5877 2.00000 180 -5.5778 2.00000 181 -5.5656 2.00000 182 -5.5583 2.00000 183 -5.5110 2.00000 184 -5.5091 2.00000 185 -5.4990 2.00000 186 -5.4792 2.00000 187 -5.4740 2.00000 188 -5.4483 2.00000 189 -5.4426 2.00000 190 -5.4281 2.00000 191 -5.3949 2.00000 192 -5.3820 2.00000 193 -5.3736 2.00000 194 -5.3721 2.00000 195 -5.3651 2.00000 196 -5.3495 2.00000 197 -5.3202 2.00000 198 -5.3169 2.00000 199 -5.3043 2.00000 200 -5.2916 2.00000 201 -5.2613 2.00000 202 -5.2463 2.00000 203 -5.2380 2.00000 204 -5.2341 2.00000 205 -5.2210 2.00000 206 -5.2039 2.00000 207 -5.1970 2.00000 208 -5.1929 2.00000 209 -5.1729 2.00000 210 -5.1484 2.00000 211 -5.1480 2.00000 212 -5.1272 2.00000 213 -5.1138 2.00000 214 -5.1136 2.00000 215 -5.0982 2.00000 216 -5.0951 2.00000 217 -5.0410 2.00000 218 -5.0326 2.00000 219 -4.9951 2.00000 220 -4.9873 2.00000 221 -4.9553 2.00000 222 -4.9512 2.00000 223 -4.3964 2.00000 224 -4.3875 2.00000 225 -4.3873 2.00000 226 -4.3540 2.00000 227 -4.2697 2.00000 228 -4.2001 2.00000 229 -4.1684 2.00000 230 -4.1674 2.00000 231 -4.1356 2.00000 232 -4.1252 2.00000 233 -4.1017 2.00000 234 -4.0959 2.00000 235 -4.0821 2.00000 236 -3.9998 2.00000 237 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2.25081 3.93835 0.014723 0.012445 -0.019709 12.07248 7.30019 3.93835 0.014723 -0.012445 -0.019709 1.20284 7.10636 6.52742 -0.005262 0.001527 -0.008346 9.26234 2.44464 6.52742 -0.005262 -0.001527 -0.008346 1.43158 7.22697 10.72565 -0.011294 0.002153 0.013914 9.49108 2.32403 10.72565 -0.011294 -0.002153 0.013914 4.07087 2.41192 8.57950 0.015671 0.078223 -0.047307 12.13037 7.13908 8.57950 0.015671 -0.078223 -0.047307 6.72656 7.23499 5.10695 -0.007521 0.016982 -0.002483 14.78606 2.31601 5.10695 -0.007521 -0.016982 -0.002483 6.79084 7.18437 12.15770 -0.014819 0.034303 0.022494 14.85034 2.36663 12.15770 -0.014819 -0.034303 0.022494 11.89684 2.35834 8.39735 0.003233 -0.011405 0.003937 3.83734 7.19266 8.39735 0.003233 0.011405 0.003937 2.54765 9.21614 4.65102 0.000157 -0.006668 -0.001300 10.60715 0.33486 4.65102 0.000157 0.006668 -0.001300 2.76835 5.00221 12.32557 -0.000820 -0.003622 -0.020932 10.82785 4.54879 12.32557 -0.000820 0.003622 -0.020932 2.41018 4.65564 4.84139 0.019471 0.013491 -0.010639 10.46968 4.89536 4.84139 0.019471 -0.013491 -0.010639 2.61837 0.13469 12.22252 -0.006565 0.001520 -0.017519 10.67787 9.41631 12.22252 -0.006565 -0.001520 -0.017519 6.92890 2.64068 4.38554 -0.011959 0.018248 -0.012542 14.98840 6.91032 4.38554 -0.011959 -0.018248 -0.012542 6.70193 2.43928 12.09069 0.009390 0.001309 -0.008331 14.76143 7.11172 12.09069 0.009390 -0.001309 -0.008331 0.23213 9.44383 8.49831 -0.005494 0.001130 0.019924 8.29163 0.10717 8.49831 -0.005494 -0.001130 0.019924 0.18720 4.98684 8.63065 -0.006527 -0.009685 0.001487 8.24670 4.56416 8.63065 -0.006527 0.009685 0.001487 2.02120 2.45575 8.36982 0.069569 -0.032108 -0.016352 10.08070 7.09525 8.36982 0.069569 0.032108 -0.016352 6.14593 2.30657 8.31642 -0.013998 0.002390 -0.005851 14.20543 7.24443 8.31642 -0.013998 -0.002390 -0.005851 4.08769 4.19162 7.50011 0.010951 0.025989 0.033310 12.14719 5.35938 7.50011 0.010951 -0.025989 0.033310 4.01615 0.60528 9.51520 0.005073 0.019396 0.020123 12.07565 8.94572 9.51520 0.005073 -0.019396 0.020123 4.21240 1.38989 6.64009 0.053144 -0.021008 0.058552 12.27190 8.16111 6.64009 0.053144 0.021008 0.058552 4.37637 3.41073 10.30468 -0.169163 0.080715 -0.000337 12.43587 6.14027 10.30468 -0.169163 -0.080715 -0.000337 7.52275 6.10315 3.43314 -0.015638 0.025662 -0.004439 15.58225 3.44785 3.43314 -0.015638 -0.025662 -0.004439 7.38870 8.27947 13.92579 -0.110620 0.192989 -0.019486 15.44820 1.27153 13.92579 -0.110620 -0.192989 -0.019486 4.77583 6.91767 4.46215 0.035680 0.033390 0.002832 12.83533 2.63333 4.46215 0.035680 -0.033390 0.002832 4.78818 7.37154 12.68554 -0.000971 0.021330 -0.019006 12.84768 2.17946 12.68554 -0.000971 -0.021330 -0.019006 6.82259 8.99864 3.91076 0.078662 -0.042253 -0.077464 14.88209 0.55236 3.91076 0.078662 0.042253 -0.077464 6.76192 5.36310 13.15770 0.037568 0.006308 -0.059641 14.82142 4.18790 13.15770 0.037568 -0.006308 -0.059641 6.11129 8.39218 6.69639 -0.082498 -0.037379 0.030918 14.17079 1.15882 6.69639 -0.082498 0.037379 0.030918 6.33461 6.35984 10.33517 0.047318 0.002819 0.061346 14.39411 3.19116 10.33517 0.047318 -0.002819 0.061346 8.71702 7.53942 5.54989 -0.058236 0.025441 -0.008998 0.65752 2.01158 5.54989 -0.058236 -0.025441 -0.008998 8.82270 6.94461 11.80378 -0.016057 -0.006526 -0.015282 0.76320 2.60639 11.80378 -0.016057 0.006526 -0.015282 6.76760 5.42334 6.07278 -0.011685 -0.049111 -0.000863 14.82710 4.12766 6.07278 -0.011685 0.049111 -0.000863 6.79228 9.03108 11.23243 -0.033028 -0.024451 0.032988 14.85178 0.51992 11.23243 -0.033028 0.024451 0.032988 9.53610 6.29777 8.56501 -0.023095 -0.048215 0.009434 1.47660 3.25323 8.56501 -0.023095 0.048215 0.009434 9.52142 7.88328 8.56778 -0.011997 0.029943 -0.001219 1.46192 1.66772 8.56778 -0.011997 -0.029943 -0.001219 6.68254 3.11593 8.49753 -0.002143 -0.009258 0.007118 14.74204 6.43507 8.49753 -0.002143 0.009258 0.007118 6.70366 1.54943 8.61412 0.006160 -0.005889 0.003429 14.76316 8.00157 8.61412 0.006160 0.005889 0.003429 11.60569 5.26132 6.68290 -0.012463 0.022024 -0.021510 3.54619 4.28968 6.68290 -0.012463 -0.022024 -0.021510 11.69456 9.00573 10.43728 -0.011053 0.044841 0.014745 3.63506 0.54527 10.43728 -0.011053 -0.044841 0.014745 4.07788 5.08452 7.92178 0.011914 -0.034079 0.008142 12.13738 4.46648 7.92178 0.011914 0.034079 0.008142 3.96312 9.24975 9.13880 -0.010610 -0.024545 0.007296 12.02262 0.30125 9.13880 -0.010610 0.024545 0.007296 11.83570 5.61654 10.91594 0.085367 0.066911 -0.071550 3.77620 3.93446 10.91594 0.085367 -0.066911 -0.071550 11.67999 8.87873 6.30714 -0.033559 0.061396 -0.017354 3.62049 0.67227 6.30714 -0.033559 -0.061396 -0.017354 5.11173 3.07639 10.88245 0.086587 -0.023062 0.083837 13.17123 6.47461 10.88245 0.086587 0.023062 0.083837 5.11979 1.02385 6.59496 -0.072064 0.004820 0.014660 13.17929 8.52715 6.59496 -0.072064 -0.004820 0.014660 0.24118 0.95773 13.75457 0.009894 -0.001703 0.002291 8.30068 8.59327 13.75457 0.009894 0.001703 0.002291 0.29242 3.87056 3.75562 0.042148 -0.002651 0.019810 8.35192 5.68044 3.75562 0.042148 0.002651 0.019810 6.97190 5.35542 3.13638 0.017019 -0.049820 0.007711 15.03140 4.19558 3.13638 0.017019 0.049820 0.007711 6.86243 9.08919 14.08569 0.129375 -0.168855 -0.035800 14.92193 0.46181 14.08569 0.129375 0.168855 -0.035800 12.26531 3.40536 4.67917 -0.042785 0.035908 0.003079 4.20581 6.14564 4.67917 -0.042785 -0.035908 0.003079 12.26336 1.38842 12.57628 0.017357 -0.007853 0.007251 4.20386 8.16258 12.57628 0.017357 0.007853 0.007251 4.18412 6.58270 12.62952 0.007343 -0.017470 0.009979 12.24362 2.96830 12.62952 0.007343 0.017470 0.009979 4.15113 7.68328 4.41056 0.005651 0.000567 0.002896 12.21063 1.86772 4.41056 0.005651 -0.000567 0.002896 6.22095 5.29210 13.95895 -0.051242 -0.004424 0.032412 14.28045 4.25890 13.95895 -0.051242 0.004424 0.032412 7.46124 8.91428 3.17962 -0.068484 0.009651 0.059040 15.52074 0.63672 3.17962 -0.068484 -0.009651 0.059040 6.77535 4.44932 12.76026 0.000481 0.001891 0.008293 14.83485 5.10168 12.76026 0.000481 -0.001891 0.008293 6.89033 0.39461 4.19919 0.006476 0.064713 0.033245 14.94983 9.15639 4.19919 0.006476 -0.064713 0.033245 5.49281 6.49631 9.85418 -0.043335 -0.003304 -0.042785 13.55231 3.05469 9.85418 -0.043335 0.003304 -0.042785 5.39066 7.99921 7.27008 0.047277 0.027458 -0.052657 13.45016 1.55179 7.27008 0.047277 -0.027458 -0.052657 6.89169 5.72930 9.82454 -0.002205 -0.007337 -0.017562 14.95119 3.82170 9.82454 -0.002205 0.007337 -0.017562 6.82277 8.71955 7.31302 0.031235 0.010915 0.009526 14.88227 0.83145 7.31302 0.031235 -0.010915 0.009526 9.36229 6.15274 12.05893 0.006497 0.000413 -0.006139 1.30279 3.39826 12.05893 0.006497 -0.000413 -0.006139 9.26671 8.34457 5.38761 0.022264 0.012485 -0.015223 1.20721 1.20643 5.38761 0.022264 -0.012485 -0.015223 9.31378 6.80884 5.81074 0.023598 -0.011160 0.043837 1.25428 2.74216 5.81074 0.023598 0.011160 0.043837 9.44505 7.71788 11.83939 -0.005037 -0.011843 0.005126 1.38555 1.83312 11.83939 -0.005037 0.011843 0.005126 7.17332 5.23001 6.95943 0.000627 0.007642 0.004937 15.23282 4.32099 6.95943 0.000627 -0.007642 0.004937 7.21512 9.11314 10.35061 0.021238 0.005112 -0.054004 15.27462 0.43786 10.35061 0.021238 -0.005112 -0.054004 6.72046 4.55238 5.60849 0.001505 0.029545 0.006825 14.77996 4.99862 5.60849 0.001505 -0.029545 0.006825 6.69521 0.40892 11.57305 -0.008393 0.004275 0.005884 14.75471 9.14208 11.57305 -0.008393 -0.004275 0.005884 ----------------------------------------------------------------------------------- total drift: 0.119873 -0.000000 0.070307 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7861894849 eV energy without entropy= -647.7861894849 energy(sigma->0) = -647.78618948 d Force = 0.2218069E-02[ 0.212E-02, 0.232E-02] d Energy = 0.2242389E-02-0.243E-04 d Force =-0.8405031E+01[-0.840E+01,-0.841E+01] d Ewald =-0.8405030E+01-0.839E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002242 1 .order -0.002218 -0.002321 -0.002115 (g-gl).g = 0.370E-01 g.g = 0.364E-01 gl.gl = 0.155E-01 g(Force) = 0.364E-01 g(Stress)= 0.000E+00 ortho = 0.174E-05 gamma = 2.39605 trial = 0.06368 opt step = 0.25473 (harmonic = 0.71737) maximal distance =0.00945616 next E = -647.797021 (d E = -0.01307) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.7276983E-03 (-0.1289372E+00) number of electron 479.9999909 magnetization augmentation part 17.5182520 magnetization free energy = -0.640234808575E+03 energy without entropy= -0.640234808575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2599511E-02 (-0.2788982E-02) number of electron 479.9999909 magnetization augmentation part 17.5173646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9207 0.9207 free energy = -0.640237408086E+03 energy without entropy= -0.640237408086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5351508E-04 (-0.4059127E-04) number of electron 479.9999909 magnetization augmentation part 17.5173646 magnetization free energy = -0.640237354571E+03 energy without entropy= -0.640237354571E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1653 2 -40.1653 3 -39.4653 4 -39.4653 5 -38.7924 6 -38.7924 7 -42.6073 8 -42.6073 9 -43.5235 10 -43.5235 11 -42.4452 12 -42.4452 13 -97.5066 14 -97.5066 15 -97.7219 16 -97.7219 17 -96.2724 18 -96.2724 19 -97.7103 20 -97.7103 21 -96.4646 22 -96.4646 23 -97.4244 24 -97.4244 25 -96.4767 26 -96.4767 27 -97.5363 28 -97.5363 29 -97.6161 30 -97.6161 31 -78.9156 32 -78.9156 33 -78.9613 34 -78.9613 35 -78.8984 36 -78.8984 37 -78.5782 38 -78.5782 39 -79.5784 40 -79.5784 41 -78.1118 42 -78.1118 43 -80.0325 44 -80.0325 45 -79.1839 46 -79.1839 47 -79.6344 48 -79.6344 49 -78.3749 50 -78.3749 51 -79.9986 52 -79.9986 53 -78.6990 54 -78.6990 55 -79.3771 56 -79.3771 57 -78.7040 58 -78.7040 59 -79.6072 60 -79.6072 61 -78.2851 62 -78.2851 63 -79.3186 64 -79.3186 65 -78.4240 66 -78.4240 67 -42.3897 68 -42.3897 69 -42.3396 70 -42.3396 71 -42.4605 72 -42.4605 73 -42.4954 74 -42.4954 75 -42.4948 76 -42.4948 77 -41.6616 78 -41.6616 79 -42.3582 80 -42.3582 81 -42.2351 82 -42.2351 83 -41.2124 84 -41.2124 85 -42.9931 86 -42.9931 87 -41.3937 88 -41.3937 89 -43.2708 90 -43.2708 91 -42.8008 92 -42.8008 93 -43.4478 94 -43.4478 95 -43.8588 96 -43.8588 97 -43.0024 98 -43.0024 99 -43.1289 100 -43.1289 101 -41.7734 102 -41.7734 103 -41.6145 104 -41.6145 105 -42.9862 106 -42.9862 107 -42.7408 108 -42.7408 109 -43.9284 110 -43.9284 111 -41.7786 112 -41.7786 113 -43.1922 114 -43.1922 115 -42.3432 116 -42.3432 117 -42.5231 118 -42.5231 119 -42.2092 120 -42.2092 121 -42.5813 122 -42.5813 123 -41.5767 124 -41.5767 125 -42.9951 126 -42.9951 127 -43.2471 128 -43.2471 129 -41.6161 130 -41.6161 131 -42.5890 132 -42.5890 133 -42.0987 134 -42.0987 135 -42.8420 136 -42.8420 137 -41.7059 138 -41.7059 E-fermi : -3.5444 XC(G=0): -3.6647 alpha+bet : -2.6498 Fermi energy: -3.5444059172 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8870 2.00000 2 -32.8870 2.00000 3 -32.1822 2.00000 4 -32.1822 2.00000 5 -31.5100 2.00000 6 -31.5100 2.00000 7 -24.7383 2.00000 8 -24.7380 2.00000 9 -24.5996 2.00000 10 -24.5995 2.00000 11 -24.2767 2.00000 12 -24.2703 2.00000 13 -24.2274 2.00000 14 -24.2237 2.00000 15 -24.2114 2.00000 16 -24.2066 2.00000 17 -23.9064 2.00000 18 -23.9048 2.00000 19 -23.8625 2.00000 20 -23.8624 2.00000 21 -23.8618 2.00000 22 -23.8617 2.00000 23 -23.6420 2.00000 24 -23.6393 2.00000 25 -23.5751 2.00000 26 -23.5709 2.00000 27 -23.4655 2.00000 28 -23.4646 2.00000 29 -23.3834 2.00000 30 -23.3831 2.00000 31 -23.2886 2.00000 32 -23.2885 2.00000 33 -23.1566 2.00000 34 -23.1563 2.00000 35 -23.0371 2.00000 36 -23.0369 2.00000 37 -22.9037 2.00000 38 -22.9024 2.00000 39 -22.8187 2.00000 40 -22.8179 2.00000 41 -22.6369 2.00000 42 -22.6366 2.00000 43 -17.3669 2.00000 44 -17.3644 2.00000 45 -17.2971 2.00000 46 -17.2893 2.00000 47 -17.2503 2.00000 48 -17.2495 2.00000 49 -17.1587 2.00000 50 -17.1444 2.00000 51 -17.0970 2.00000 52 -17.0783 2.00000 53 -17.0307 2.00000 54 -17.0201 2.00000 55 -16.4129 2.00000 56 -16.4123 2.00000 57 -16.2973 2.00000 58 -16.2969 2.00000 59 -16.2290 2.00000 60 -16.2238 2.00000 61 -16.0737 2.00000 62 -16.0722 2.00000 63 -16.0344 2.00000 64 -16.0317 2.00000 65 -15.8807 2.00000 66 -15.8795 2.00000 67 -15.6687 2.00000 68 -15.6662 2.00000 69 -15.6415 2.00000 70 -15.6411 2.00000 71 -15.6192 2.00000 72 -15.6165 2.00000 73 -14.9866 2.00000 74 -14.9858 2.00000 75 -14.9626 2.00000 76 -14.9618 2.00000 77 -14.9249 2.00000 78 -14.9247 2.00000 79 -12.4512 2.00000 80 -12.4343 2.00000 81 -12.3903 2.00000 82 -12.3875 2.00000 83 -12.1662 2.00000 84 -12.1509 2.00000 85 -12.0729 2.00000 86 -12.0588 2.00000 87 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2.25023 3.94092 0.017011 0.013928 -0.023230 12.07111 7.30077 3.94092 0.017011 -0.013928 -0.023230 1.20110 7.10467 6.52794 -0.001801 0.005984 -0.009766 9.26060 2.44633 6.52794 -0.001801 -0.005984 -0.009766 1.43095 7.22775 10.72545 -0.007411 -0.000672 0.011246 9.49045 2.32325 10.72545 -0.007411 0.000672 0.011246 4.07026 2.41171 8.57837 0.022561 0.073521 -0.033088 12.12976 7.13929 8.57837 0.022561 -0.073521 -0.033088 6.72655 7.23441 5.10577 -0.010008 0.023055 0.000104 14.78605 2.31659 5.10577 -0.010008 -0.023055 0.000104 6.79107 7.18443 12.15802 -0.013172 0.037671 0.016396 14.85057 2.36657 12.15802 -0.013172 -0.037671 0.016396 11.89769 2.35855 8.39676 -0.000646 -0.009491 0.006712 3.83819 7.19245 8.39676 -0.000646 0.009491 0.006712 2.54623 9.21649 4.65147 0.000581 -0.009666 0.001203 10.60573 0.33451 4.65147 0.000581 0.009666 0.001203 2.76790 5.00246 12.32446 -0.000740 -0.000751 -0.019447 10.82740 4.54854 12.32446 -0.000740 0.000751 -0.019447 2.41065 4.65581 4.84124 0.019731 0.015509 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0.013207 -0.012599 0.017525 4.21091 1.38672 6.64359 0.034427 -0.059039 0.030690 12.27041 8.16428 6.64359 0.034427 0.059039 0.030690 4.37613 3.41068 10.30385 -0.104076 0.036976 0.000308 12.43563 6.14032 10.30385 -0.104076 -0.036976 0.000308 7.52401 6.10131 3.43574 0.021797 0.032053 0.001622 15.58351 3.44969 3.43574 0.021797 -0.032053 0.001622 7.39083 8.28202 13.92334 -0.066897 0.148967 -0.033873 15.45033 1.26898 13.92334 -0.066897 -0.148967 -0.033873 4.77664 6.91882 4.46189 0.014731 0.010851 0.003611 12.83614 2.63218 4.46189 0.014731 -0.010851 0.003611 4.78788 7.37209 12.68617 0.004881 0.030098 -0.020058 12.84738 2.17891 12.68617 0.004881 -0.030098 -0.020058 6.82478 9.00039 3.90935 0.040304 -0.045947 -0.033130 14.88428 0.55061 3.90935 0.040304 0.045947 -0.033130 6.76113 5.36312 13.15732 0.020973 0.001112 -0.033867 14.82063 4.18788 13.15732 0.020973 -0.001112 -0.033867 6.11043 8.39236 6.69620 -0.046016 -0.022019 0.015055 14.16993 1.15864 6.69620 -0.046016 0.022019 0.015055 6.33523 6.36031 10.33469 0.022470 0.004678 0.062753 14.39473 3.19069 10.33469 0.022470 -0.004678 0.062753 8.71618 7.54015 5.54981 -0.033453 0.048699 -0.012942 0.65668 2.01085 5.54981 -0.033453 -0.048699 -0.012942 8.82268 6.94311 11.80357 -0.006778 -0.017297 -0.011738 0.76318 2.60789 11.80357 -0.006778 0.017297 -0.011738 6.76666 5.42373 6.07333 0.001463 -0.010983 0.038195 14.82616 4.12727 6.07333 0.001463 0.010983 0.038195 6.79183 9.03160 11.23145 -0.028480 -0.018705 0.040943 14.85133 0.51940 11.23145 -0.028480 0.018705 0.040943 9.53624 6.29788 8.56644 -0.010966 -0.040272 0.003786 1.47674 3.25312 8.56644 -0.010966 0.040272 0.003786 9.52130 7.88244 8.56831 -0.016182 0.048164 0.000773 1.46180 1.66856 8.56831 -0.016182 -0.048164 0.000773 6.68222 3.11508 8.49822 -0.005477 0.001098 0.005458 14.74172 6.43592 8.49822 -0.005477 -0.001098 0.005458 6.70341 1.54971 8.61406 -0.001104 -0.010050 0.000914 14.76291 8.00129 8.61406 -0.001104 0.010050 0.000914 11.60548 5.26244 6.68223 -0.007418 0.010584 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0.023656 0.011590 0.015434 6.97899 5.34937 3.14021 -0.001588 -0.065569 0.000792 15.03849 4.20163 3.14021 -0.001588 0.065569 0.000792 6.86668 9.09149 14.08323 0.083843 -0.120204 -0.022660 14.92618 0.45951 14.08323 0.083843 0.120204 -0.022660 12.26464 3.40391 4.67784 -0.024437 0.036231 0.001182 4.20514 6.14709 4.67784 -0.024437 -0.036231 0.001182 12.26334 1.38768 12.57586 0.018475 -0.000469 0.009582 4.20384 8.16332 12.57586 0.018475 0.000469 0.009582 4.18464 6.58296 12.62753 0.000430 -0.018318 0.012520 12.24414 2.96804 12.62753 0.000430 0.018318 0.012520 4.15081 7.68293 4.41073 0.004664 0.024963 -0.000653 12.21031 1.86807 4.41073 0.004664 -0.024963 -0.000653 6.21677 5.29291 13.95706 -0.034698 -0.005818 0.008862 14.27627 4.25809 13.95706 -0.034698 0.005818 0.008862 7.46341 8.91399 3.17936 -0.047880 0.031218 0.042019 15.52291 0.63701 3.17936 -0.047880 -0.031218 0.042019 6.77541 4.44912 12.76011 -0.000707 0.006663 0.011534 14.83491 5.10188 12.76011 -0.000707 -0.006663 0.011534 6.89004 0.39627 4.20074 0.021878 0.039216 0.003674 14.94954 9.15473 4.20074 0.021878 -0.039216 0.003674 5.49295 6.49709 9.85375 -0.027463 -0.006268 -0.034569 13.55245 3.05391 9.85375 -0.027463 0.006268 -0.034569 5.39105 7.99798 7.26933 0.032828 0.021898 -0.033767 13.45055 1.55302 7.26933 0.032828 -0.021898 -0.033767 6.89175 5.72931 9.82407 -0.001563 -0.007926 -0.017344 14.95125 3.82169 9.82407 -0.001563 0.007926 -0.017344 6.82364 8.71940 7.31196 0.009759 0.002635 0.001645 14.88314 0.83160 7.31196 0.009759 -0.002635 0.001645 9.36253 6.15039 12.05756 0.000785 0.021379 -0.009044 1.30303 3.40061 12.05756 0.000785 -0.021379 -0.009044 9.26634 8.34590 5.38850 0.004070 0.001001 -0.014882 1.20684 1.20510 5.38850 0.004070 -0.001001 -0.014882 9.31364 6.81273 5.81684 0.020202 -0.022275 0.048610 1.25414 2.73827 5.81684 0.020202 0.022275 0.048610 9.44455 7.71720 11.83861 -0.008191 -0.027653 0.007360 1.38505 1.83380 11.83861 -0.008191 0.027653 0.007360 7.17241 5.23294 6.96126 -0.010173 -0.003187 -0.025097 15.23191 4.31806 6.96126 -0.010173 0.003187 -0.025097 7.21520 9.11294 10.34975 0.019199 0.011858 -0.049682 15.27470 0.43806 10.34975 0.019199 -0.011858 -0.049682 6.71880 4.55382 5.60923 0.005870 -0.007293 0.000496 14.77830 4.99718 5.60923 0.005870 0.007293 0.000496 6.69513 0.40941 11.57337 -0.004129 -0.008535 -0.007556 14.75463 9.14159 11.57337 -0.004129 0.008535 -0.007556 ----------------------------------------------------------------------------------- total drift: 0.117908 -0.000000 0.058825 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7914095909 eV energy without entropy= -647.7914095909 energy(sigma->0) = -647.79140959 d Force = 0.5150740E-02[ 0.396E-02, 0.635E-02] d Energy = 0.5220106E-02-0.694E-04 d Force =-0.2518856E+02[-0.252E+02,-0.252E+02] d Ewald =-0.2518855E+02-0.361E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.9888405E-02 (-0.5147296E+00) number of electron 479.9999917 magnetization augmentation part 17.5168121 magnetization free energy = -0.640227519681E+03 energy without entropy= -0.640227519681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1023001E-01 (-0.1096201E-01) number of electron 479.9999917 magnetization augmentation part 17.5153046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9320 0.9320 free energy = -0.640237749691E+03 energy without entropy= -0.640237749691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2117936E-03 (-0.1602150E-03) number of electron 479.9999917 magnetization augmentation part 17.5160299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6219 1.0170 2.2269 free energy = -0.640237537897E+03 energy without entropy= -0.640237537897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1157121E-03 (-0.1655112E-03) number of electron 479.9999917 magnetization augmentation part 17.5170376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 2.3535 0.9292 0.8638 free energy = -0.640237653609E+03 energy without entropy= -0.640237653609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2141996E-04 (-0.2769329E-04) number of electron 479.9999917 magnetization augmentation part 17.5170376 magnetization free energy = -0.640237675029E+03 energy without entropy= -0.640237675029E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1661 2 -40.1661 3 -39.4718 4 -39.4718 5 -38.7999 6 -38.7999 7 -42.6048 8 -42.6048 9 -43.5245 10 -43.5245 11 -42.4510 12 -42.4510 13 -97.5096 14 -97.5096 15 -97.7306 16 -97.7306 17 -96.2743 18 -96.2743 19 -97.7120 20 -97.7120 21 -96.4711 22 -96.4711 23 -97.4230 24 -97.4230 25 -96.4910 26 -96.4910 27 -97.5425 28 -97.5425 29 -97.6249 30 -97.6249 31 -78.9303 32 -78.9303 33 -78.9643 34 -78.9643 35 -78.8999 36 -78.8999 37 -78.5742 38 -78.5742 39 -79.5840 40 -79.5840 41 -78.1152 42 -78.1152 43 -80.0272 44 -80.0272 45 -79.1895 46 -79.1895 47 -79.6391 48 -79.6391 49 -78.3848 50 -78.3848 51 -79.9920 52 -79.9920 53 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0.00000 0.00000 vdW -9.46463 -8.60859 -8.21314 0.00000 0.00000 0.17963 ------------------------------------------------------------------------------------- Total -8.30816 -11.77614 -3.13411 0.00000 0.00000 -0.38460 in kB -3.32549 -4.71360 -1.25448 0.00000 0.00000 -0.15394 external pressure = -3.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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2.24906 3.94606 0.019926 0.014060 -0.024062 12.06836 7.30194 3.94606 0.019926 -0.014060 -0.024062 1.19763 7.10128 6.52898 -0.002532 0.011415 -0.010369 9.25713 2.44972 6.52898 -0.002532 -0.011415 -0.010369 1.42971 7.22931 10.72505 -0.004748 -0.002619 0.007697 9.48921 2.32169 10.72505 -0.004748 0.002619 0.007697 4.06903 2.41129 8.57611 0.033215 0.061690 -0.012739 12.12853 7.13971 8.57611 0.033215 -0.061690 -0.012739 6.72654 7.23323 5.10341 -0.014872 0.036059 0.006759 14.78604 2.31777 5.10341 -0.014872 -0.036059 0.006759 6.79151 7.18455 12.15865 -0.012405 0.046038 0.002536 14.85101 2.36645 12.15865 -0.012405 -0.046038 0.002536 11.89937 2.35898 8.39558 -0.008103 -0.004297 0.012021 3.83987 7.19202 8.39558 -0.008103 0.004297 0.012021 2.54341 9.21718 4.65237 0.000387 -0.016078 0.006512 10.60291 0.33382 4.65237 0.000387 0.016078 0.006512 2.76700 5.00296 12.32224 0.000062 0.006983 -0.017954 10.82650 4.54804 12.32224 0.000062 -0.006983 -0.017954 2.41159 4.65617 4.84093 0.022746 0.020246 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0.053281 -0.016843 -0.056927 14.94897 9.15140 4.20384 0.053281 0.016843 -0.056927 5.49323 6.49863 9.85289 0.005442 -0.011460 -0.018718 13.55273 3.05237 9.85289 0.005442 0.011460 -0.018718 5.39184 7.99551 7.26785 0.002677 0.009604 0.004750 13.45134 1.55549 7.26785 0.002677 -0.009604 0.004750 6.89187 5.72933 9.82312 0.000478 -0.008909 -0.016997 14.95137 3.82167 9.82312 0.000478 0.008909 -0.016997 6.82540 8.71908 7.30983 -0.034536 -0.013842 -0.014598 14.88490 0.83192 7.30983 -0.034536 0.013842 -0.014598 9.36301 6.14568 12.05483 -0.011503 0.061970 -0.014816 1.30351 3.40532 12.05483 -0.011503 -0.061970 -0.014816 9.26558 8.34857 5.39029 -0.031332 -0.019060 -0.014577 1.20608 1.20243 5.39029 -0.031332 0.019060 -0.014577 9.31337 6.82052 5.82905 0.010198 -0.039704 0.059151 1.25387 2.73048 5.82905 0.010198 0.039704 0.059151 9.44354 7.71583 11.83707 -0.015022 -0.060910 0.012176 1.38404 1.83517 11.83707 -0.015022 0.060910 0.012176 7.17060 5.23880 6.96492 -0.033771 -0.024916 -0.084957 15.23010 4.31220 6.96492 -0.033771 0.024916 -0.084957 7.21536 9.11255 10.34804 0.013999 0.024682 -0.040673 15.27486 0.43845 10.34804 0.013999 -0.024682 -0.040673 6.71549 4.55669 5.61070 0.013596 -0.083395 -0.013614 14.77499 4.99431 5.61070 0.013596 0.083395 -0.013614 6.69496 0.41038 11.57401 0.004133 -0.036288 -0.035721 14.75446 9.14062 11.57401 0.004133 0.036288 -0.035721 ----------------------------------------------------------------------------------- total drift: 0.098439 -0.000000 -0.000754 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7956205189 eV energy without entropy= -647.7956205189 energy(sigma->0) = -647.79562052 d Force = 0.3876806E-02[-0.159E-03, 0.791E-02] d Energy = 0.4210928E-02-0.334E-03 d Force =-0.5025788E+02[-0.502E+02,-0.503E+02] d Ewald =-0.5025785E+02-0.364E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.9932861E-03 (-0.5715738E-01) number of electron 479.9999917 magnetization augmentation part 17.5169900 magnetization free energy = -0.640238646895E+03 energy without entropy= -0.640238646895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1242047E-02 (-0.1352601E-02) number of electron 479.9999917 magnetization augmentation part 17.5165368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9126 0.9126 free energy = -0.640239888943E+03 energy without entropy= -0.640239888943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.3291821E-04 (-0.2054876E-04) number of electron 479.9999917 magnetization augmentation part 17.5165368 magnetization free energy = -0.640239856024E+03 energy without entropy= -0.640239856024E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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(eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 93424.48302 94486.99625************ -0.00000 0.00000 85.66902 Hartree100993.09314101344.14074-93891.99765 -0.00000 -0.00000 67.21844 E(xc) -2038.00277 -2032.97530 -2042.49448 0.00000 -0.00000 0.25493 Local ************************192236.30041 -0.00000 -0.00000 -155.29092 n-local 79.22849 82.46938 76.85983 -0.00000 0.00000 -0.13105 augment -44.57268 -56.23068 -32.09717 0.00000 -0.00000 0.35551 Kinetic 8282.94130 8076.69522 8492.67805 0.00000 0.00000 1.35684 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.46697 -8.60767 -8.21562 0.00000 0.00000 0.17794 ------------------------------------------------------------------------------------- Total -8.22575 -11.83234 -3.18598 0.00000 0.00000 -0.38929 in kB -3.29250 -4.73610 -1.27524 0.00000 0.00000 -0.15582 external pressure = -3.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.402E+01 -.209E+02 0.118E+04 0.465E+01 0.212E+02 -.118E+04 -.592E+00 -.171E+00 -.261E+01 0.767E-03 -.646E-02 0.375E-02 -.402E+01 0.209E+02 0.118E+04 0.465E+01 -.212E+02 -.118E+04 -.592E+00 0.171E+00 -.261E+01 0.767E-03 0.646E-02 0.375E-02 -.208E+02 -.119E+02 0.497E+03 0.210E+02 0.119E+02 -.497E+03 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-.434E-03 0.303E-03 0.101E+02 -.689E+02 -.118E+03 -.109E+02 0.759E+02 0.121E+03 0.831E+00 -.701E+01 -.271E+01 0.692E-03 0.908E-03 0.193E-03 0.101E+02 0.689E+02 -.118E+03 -.109E+02 -.759E+02 0.121E+03 0.831E+00 0.701E+01 -.271E+01 0.692E-03 -.908E-03 0.193E-03 ----------------------------------------------------------------------------------------------- -.270E+02 -.228E-10 -.867E+02 0.242E-12 -.185E-12 0.219E-11 0.272E+02 0.000E+00 0.868E+02 -.638E-01 -.134E-10 -.108E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.00827 2.24886 3.94729 0.021829 0.012787 -0.026923 12.06777 7.30214 3.94729 0.021829 -0.012787 -0.026923 1.19663 7.10043 6.52919 0.001165 0.013735 -0.009611 9.25613 2.45057 6.52919 0.001165 -0.013735 -0.009611 1.42932 7.22972 10.72501 -0.004674 -0.002823 0.006271 9.48882 2.32128 10.72501 -0.004674 0.002823 0.006271 4.06898 2.41170 8.57537 0.033509 0.053327 -0.004258 12.12848 7.13930 8.57537 0.033509 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6.82559 8.71887 7.30911 -0.033803 -0.012785 -0.010639 14.88509 0.83213 7.30911 -0.033803 0.012785 -0.010639 9.36304 6.14489 12.05393 -0.004391 0.052724 -0.010573 1.30354 3.40611 12.05393 -0.004391 -0.052724 -0.010573 9.26510 8.34916 5.39066 -0.016834 0.006470 -0.020034 1.20560 1.20184 5.39066 -0.016834 -0.006470 -0.020034 9.31338 6.82235 5.83296 -0.017879 -0.009103 0.047235 1.25388 2.72865 5.83296 -0.017879 0.009103 0.047235 9.44313 7.71493 11.83674 -0.007986 -0.054890 0.012690 1.38363 1.83607 11.83674 -0.007986 0.054890 0.012690 7.16981 5.24022 6.96521 -0.017722 -0.035639 -0.050318 15.22931 4.31078 6.96521 -0.017722 0.035639 -0.050318 7.21552 9.11265 10.34721 -0.004117 0.021620 -0.003399 15.27502 0.43835 10.34721 -0.004117 -0.021620 -0.003399 6.71468 4.55677 5.61100 0.018479 -0.036934 0.014376 14.77418 4.99423 5.61100 0.018479 0.036934 0.014376 6.69495 0.41034 11.57389 0.003265 -0.030582 -0.033906 14.75445 9.14066 11.57389 0.003265 0.030582 -0.033906 ----------------------------------------------------------------------------------- total drift: 0.101337 -0.000000 0.005354 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.7988603675 eV energy without entropy= -647.7988603675 energy(sigma->0) = -647.79886037 d Force = 0.3179388E-02[ 0.250E-02, 0.386E-02] d Energy = 0.3239849E-02-0.605E-04 d Force =-0.1569626E+02[-0.157E+02,-0.157E+02] d Ewald =-0.1569626E+02-0.363E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003240 1 .order -0.003179 -0.003859 -0.002500 (g-gl).g = 0.218E-01 g.g = 0.219E-01 gl.gl = 0.364E-01 g(Force) = 0.219E-01 g(Stress)= 0.000E+00 ortho =-0.416E-03 gamma = 0.59783 trial = 0.17831 opt step = 0.50609 (harmonic = 0.50609) maximal distance =0.01186066 next E = -647.801097 (d E = -0.00548) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3544944E-02 (-0.1906322E+00) number of electron 479.9999918 magnetization augmentation part 17.5180901 magnetization free energy = -0.640236343998E+03 energy without entropy= -0.640236343998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3800141E-02 (-0.4240039E-02) number of electron 479.9999918 magnetization augmentation part 17.5173362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9285 0.9285 free energy = -0.640240144140E+03 energy without entropy= -0.640240144140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1496022E-03 (-0.7275849E-04) number of electron 479.9999918 magnetization augmentation part 17.5176856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5006 1.0613 1.9399 free energy = -0.640239994537E+03 energy without entropy= -0.640239994537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1114044E-04 (-0.5760885E-04) number of electron 479.9999918 magnetization augmentation part 17.5176856 magnetization free energy = -0.640240005678E+03 energy without entropy= -0.640240005678E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1705 2 -40.1705 3 -39.4781 4 -39.4781 5 -38.8021 6 -38.8021 7 -42.6052 8 -42.6052 9 -43.5269 10 -43.5269 11 -42.4527 12 -42.4527 13 -97.5080 14 -97.5080 15 -97.7353 16 -97.7353 17 -96.2764 18 -96.2764 19 -97.7160 20 -97.7160 21 -96.4700 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0.059367 -0.030518 1.20472 1.20078 5.39135 0.014041 -0.059367 -0.030518 9.31340 6.82572 5.84016 -0.071039 0.050326 0.026083 1.25390 2.72528 5.84016 -0.071039 -0.050326 0.026083 9.44238 7.71326 11.83614 0.006004 -0.042578 0.014079 1.38288 1.83774 11.83614 0.006004 0.042578 0.014079 7.16835 5.24282 6.96574 0.013909 -0.055985 0.019884 15.22785 4.30818 6.96574 0.013909 0.055985 0.019884 7.21583 9.11284 10.34569 -0.038746 0.015684 0.067010 15.27533 0.43816 10.34569 -0.038746 -0.015684 0.067010 6.71320 4.55692 5.61154 0.027630 0.049942 0.067844 14.77270 4.99408 5.61154 0.027630 -0.049942 0.067844 6.69493 0.41026 11.57365 0.001826 -0.020958 -0.030607 14.75443 9.14074 11.57365 0.001826 0.020958 -0.030607 ----------------------------------------------------------------------------------- total drift: 0.093968 0.000000 -0.017809 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8009511783 eV energy without entropy= -647.8009511783 energy(sigma->0) = -647.80095118 d Force = 0.1663022E-02[-0.127E-02, 0.459E-02] d Energy = 0.2090811E-02-0.428E-03 d Force =-0.2883757E+02[-0.288E+02,-0.288E+02] d Ewald =-0.2883755E+02-0.234E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.9319708E-03 (-0.6663746E-01) number of electron 479.9999916 magnetization augmentation part 17.5184680 magnetization free energy = -0.640240926508E+03 energy without entropy= -0.640240926508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1383884E-02 (-0.1484952E-02) number of electron 479.9999916 magnetization augmentation part 17.5182895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9283 0.9283 free energy = -0.640242310393E+03 energy without entropy= -0.640242310393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3374416E-04 (-0.2028136E-04) number of electron 479.9999916 magnetization augmentation part 17.5182895 magnetization free energy = -0.640242276648E+03 energy without entropy= -0.640242276648E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1714 2 -40.1714 3 -39.4797 4 -39.4797 5 -38.8025 6 -38.8025 7 -42.6057 8 -42.6057 9 -43.5283 10 -43.5283 11 -42.4527 12 -42.4527 13 -97.5078 14 -97.5078 15 -97.7381 16 -97.7381 17 -96.2773 18 -96.2773 19 -97.7155 20 -97.7155 21 -96.4710 22 -96.4710 23 -97.4354 24 -97.4354 25 -96.4939 26 -96.4939 27 -97.5512 28 -97.5512 29 -97.6270 30 -97.6270 31 -78.9389 32 -78.9389 33 -78.9731 34 -78.9731 35 -78.9172 36 -78.9172 37 -78.5601 38 -78.5601 39 -79.5927 40 -79.5927 41 -78.1205 42 -78.1205 43 -80.0177 44 -80.0177 45 -79.1897 46 -79.1897 47 -79.6416 48 -79.6416 49 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130 -41.6201 131 -42.6130 132 -42.6130 133 -42.0639 134 -42.0639 135 -42.8165 136 -42.8165 137 -41.7045 138 -41.7045 E-fermi : -3.6685 XC(G=0): -3.6619 alpha+bet : -2.6498 Fermi energy: -3.6684557186 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8933 2.00000 2 -32.8933 2.00000 3 -32.1964 2.00000 4 -32.1964 2.00000 5 -31.5203 2.00000 6 -31.5203 2.00000 7 -24.7159 2.00000 8 -24.7155 2.00000 9 -24.5799 2.00000 10 -24.5798 2.00000 11 -24.3062 2.00000 12 -24.3018 2.00000 13 -24.2368 2.00000 14 -24.2330 2.00000 15 -24.2269 2.00000 16 -24.2241 2.00000 17 -23.9078 2.00000 18 -23.9061 2.00000 19 -23.9002 2.00000 20 -23.9002 2.00000 21 -23.8613 2.00000 22 -23.8613 2.00000 23 -23.6592 2.00000 24 -23.6567 2.00000 25 -23.5901 2.00000 26 -23.5861 2.00000 27 -23.4786 2.00000 28 -23.4775 2.00000 29 -23.3779 2.00000 30 -23.3777 2.00000 31 -23.2821 2.00000 32 -23.2821 2.00000 33 -23.1360 2.00000 34 -23.1356 2.00000 35 -23.0204 2.00000 36 -23.0202 2.00000 37 -22.9124 2.00000 38 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0.00000 290 3.5606 0.00000 291 3.6157 0.00000 292 3.6614 0.00000 293 3.6635 0.00000 294 3.6995 0.00000 295 3.7383 0.00000 296 3.7708 0.00000 297 3.8226 0.00000 298 3.8537 0.00000 299 3.8590 0.00000 300 3.8952 0.00000 301 3.9316 0.00000 302 3.9713 0.00000 303 4.0234 0.00000 304 4.0252 0.00000 305 4.0446 0.00000 306 4.0551 0.00000 307 4.0707 0.00000 308 4.1106 0.00000 309 4.1270 0.00000 310 4.1279 0.00000 311 4.1816 0.00000 312 4.1999 0.00000 313 4.2210 0.00000 314 4.2270 0.00000 315 4.2485 0.00000 316 4.2889 0.00000 317 4.3116 0.00000 318 4.3278 0.00000 319 4.3803 0.00000 320 4.3930 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.8933 2.00000 2 -32.8933 2.00000 3 -32.1964 2.00000 4 -32.1964 2.00000 5 -31.5203 2.00000 6 -31.5203 2.00000 7 -24.7154 2.00000 8 -24.7154 2.00000 9 -24.5802 2.00000 10 -24.5801 2.00000 11 -24.3052 2.00000 12 -24.3013 2.00000 13 -24.2377 2.00000 14 -24.2337 2.00000 15 -24.2262 2.00000 16 -24.2247 2.00000 17 -23.9093 2.00000 18 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0.005909 0.029497 7.00847 5.32104 3.15664 0.055811 0.033047 0.048530 15.06797 4.22996 3.15664 0.055811 -0.033047 0.048530 6.88384 9.10136 14.07307 -0.066854 0.078309 0.021960 14.94334 0.44964 14.07307 -0.066854 -0.078309 0.021960 12.26236 3.39940 4.67213 0.010367 0.047897 0.001568 4.20286 6.15160 4.67213 0.010367 -0.047897 0.001568 12.26390 1.38487 12.57469 -0.008364 -0.017708 0.011729 4.20440 8.16613 12.57469 -0.008364 0.017708 0.011729 4.18651 6.58365 12.61996 0.012762 0.032985 0.024066 12.24601 2.96735 12.61996 0.012762 -0.032985 0.024066 4.14977 7.68439 4.41116 0.037171 0.035457 -0.004260 12.20927 1.86661 4.41116 0.037171 -0.035457 -0.004260 6.19893 5.29592 13.94748 -0.023577 -0.016149 -0.009517 14.25843 4.25508 13.94748 -0.023577 0.016149 -0.009517 7.47232 8.91597 3.17868 -0.030647 0.084293 0.039813 15.53182 0.63503 3.17868 -0.030647 -0.084293 0.039813 6.77548 4.44890 12.76023 -0.003958 0.003340 0.010741 14.83498 5.10210 12.76023 -0.003958 -0.003340 0.010741 6.89114 0.40230 4.20468 0.056328 -0.042785 -0.070156 14.95064 9.14870 4.20468 0.056328 0.042785 -0.070156 5.49404 6.49986 9.85136 0.032165 -0.008210 0.007428 13.55354 3.05114 9.85136 0.032165 0.008210 0.007428 5.39278 7.99320 7.26649 0.006381 0.016532 0.007020 13.45228 1.55780 7.26649 0.006381 -0.016532 0.007020 6.89182 5.72929 9.82165 -0.024027 0.032298 0.026278 14.95132 3.82171 9.82165 -0.024027 -0.032298 0.026278 6.82589 8.71817 7.30695 -0.021772 -0.005637 0.005825 14.88539 0.83283 7.30695 -0.021772 0.005637 0.005825 9.36323 6.14286 12.05127 0.014592 0.020362 0.002247 1.30373 3.40814 12.05127 0.014592 -0.020362 0.002247 9.26379 8.35137 5.39151 0.015806 0.056897 -0.029301 1.20429 1.19963 5.39151 0.015806 -0.056897 -0.029301 9.31282 6.82820 5.84478 -0.058916 0.039082 0.032661 1.25332 2.72280 5.84478 -0.058916 -0.039082 0.032661 9.44197 7.71189 11.83590 0.011948 -0.032036 0.013543 1.38247 1.83911 11.83590 0.011948 0.032036 0.013543 7.16757 5.24395 6.96623 0.015963 -0.055979 0.024447 15.22707 4.30705 6.96623 0.015963 0.055979 0.024447 7.21569 9.11309 10.34532 -0.036934 0.013824 0.062210 15.27519 0.43791 10.34532 -0.036934 -0.013824 0.062210 6.71252 4.55743 5.61244 0.027961 0.060941 0.071292 14.77202 4.99357 5.61244 0.027961 -0.060941 0.071292 6.69494 0.41004 11.57325 0.000884 -0.022673 -0.029643 14.75444 9.14096 11.57325 0.000884 0.022673 -0.029643 ----------------------------------------------------------------------------------- total drift: 0.076028 -0.000000 -0.067682 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8045420776 eV energy without entropy= -647.8045420775 energy(sigma->0) = -647.80454208 d Force = 0.3321952E-02[ 0.320E-02, 0.345E-02] d Energy = 0.3590899E-02-0.269E-03 d Force =-0.1805769E+02[-0.181E+02,-0.181E+02] d Ewald =-0.1805769E+02 0.268E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003591 1 .order -0.003322 -0.003447 -0.003197 (g-gl).g = 0.254E-01 g.g = 0.244E-01 gl.gl = 0.219E-01 g(Force) = 0.244E-01 g(Stress)= 0.000E+00 ortho =-0.387E-02 gamma = 1.15813 trial = 0.17329 opt step = 0.69315 (harmonic = 2.38144) maximal distance =0.01885259 next E = -647.824639 (d E = -0.02369) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.7969837E-02 (-0.5938619E+00) number of electron 479.9999906 magnetization augmentation part 17.5203450 magnetization free energy = -0.640234340556E+03 energy without entropy= -0.640234340556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1198814E-01 (-0.1277024E-01) number of electron 479.9999906 magnetization augmentation part 17.5203392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9142 0.9142 free energy = -0.640246328694E+03 energy without entropy= -0.640246328694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4095647E-03 (-0.1725690E-03) number of electron 479.9999906 magnetization augmentation part 17.5206062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6023 1.0229 2.1816 free energy = -0.640245919129E+03 energy without entropy= -0.640245919129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3532171E-04 (-0.2177056E-03) number of electron 479.9999906 magnetization augmentation part 17.5212268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 2.3035 0.9666 0.8000 free energy = -0.640245954451E+03 energy without entropy= -0.640245954451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2127647E-04 (-0.3638797E-04) number of electron 479.9999906 magnetization augmentation part 17.5212268 magnetization free energy = -0.640245975727E+03 energy without entropy= -0.640245975727E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1714 2 -40.1714 3 -39.4844 4 -39.4844 5 -38.8045 6 -38.8045 7 -42.6067 8 -42.6067 9 -43.5319 10 -43.5319 11 -42.4534 12 -42.4534 13 -97.5092 14 -97.5092 15 -97.7406 16 -97.7406 17 -96.2858 18 -96.2858 19 -97.7098 20 -97.7098 21 -96.4740 22 -96.4740 23 -97.4387 24 -97.4387 25 -96.4964 26 -96.4964 27 -97.5534 28 -97.5534 29 -97.6314 30 -97.6314 31 -78.9434 32 -78.9434 33 -78.9791 34 -78.9791 35 -78.9333 36 -78.9333 37 -78.5504 38 -78.5504 39 -79.5991 40 -79.5991 41 -78.1238 42 -78.1238 43 -80.0051 44 -80.0051 45 -79.1966 46 -79.1966 47 -79.6367 48 -79.6367 49 -78.3996 50 -78.3996 51 -80.0062 52 -80.0062 53 -78.7070 54 -78.7070 55 -79.3875 56 -79.3875 57 -78.6915 58 -78.6915 59 -79.6316 60 -79.6316 61 -78.2818 62 -78.2818 63 -79.3111 64 -79.3111 65 -78.4224 66 -78.4224 67 -42.3937 68 -42.3937 69 -42.3249 70 -42.3249 71 -42.4864 72 -42.4864 73 -42.5193 74 -42.5193 75 -42.5243 76 -42.5243 77 -41.6424 78 -41.6424 79 -42.4196 80 -42.4196 81 -42.2039 82 -42.2039 83 -41.2472 84 -41.2472 85 -43.0336 86 -43.0336 87 -41.3940 88 -41.3940 89 -43.3316 90 -43.3316 91 -42.8187 92 -42.8187 93 -43.4072 94 -43.4072 95 -43.7833 96 -43.7833 97 -43.0470 98 -43.0470 99 -43.1251 100 -43.1251 101 -41.8095 102 -41.8095 103 -41.6208 104 -41.6208 105 -42.9867 106 -42.9867 107 -42.7536 108 -42.7536 109 -43.9167 110 -43.9167 111 -41.7939 112 -41.7939 113 -43.1905 114 -43.1905 115 -42.3191 116 -42.3191 117 -42.5276 118 -42.5276 119 -42.1762 120 -42.1762 121 -42.6072 122 -42.6072 123 -41.5878 124 -41.5878 125 -43.0202 126 -43.0202 127 -43.2806 128 -43.2806 129 -41.6359 130 -41.6359 131 -42.6181 132 -42.6181 133 -42.0684 134 -42.0684 135 -42.8085 136 -42.8085 137 -41.7087 138 -41.7087 E-fermi : -3.6672 XC(G=0): -3.6624 alpha+bet : -2.6498 Fermi energy: -3.6672402253 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8933 2.00000 2 -32.8933 2.00000 3 -32.2009 2.00000 4 -32.2009 2.00000 5 -31.5224 2.00000 6 -31.5224 2.00000 7 -24.7049 2.00000 8 -24.7045 2.00000 9 -24.5823 2.00000 10 -24.5823 2.00000 11 -24.3192 2.00000 12 -24.3151 2.00000 13 -24.2405 2.00000 14 -24.2337 2.00000 15 -24.2257 2.00000 16 -24.2251 2.00000 17 -23.9112 2.00000 18 -23.9095 2.00000 19 -23.8978 2.00000 20 -23.8978 2.00000 21 -23.8621 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272 3.0138 0.00000 273 3.0485 0.00000 274 3.1001 0.00000 275 3.1055 0.00000 276 3.1314 0.00000 277 3.1843 0.00000 278 3.1942 0.00000 279 3.2704 0.00000 280 3.2848 0.00000 281 3.2938 0.00000 282 3.3419 0.00000 283 3.4208 0.00000 284 3.4268 0.00000 285 3.4403 0.00000 286 3.4560 0.00000 287 3.4683 0.00000 288 3.4755 0.00000 289 3.5168 0.00000 290 3.5609 0.00000 291 3.6139 0.00000 292 3.6581 0.00000 293 3.6590 0.00000 294 3.6979 0.00000 295 3.7374 0.00000 296 3.7705 0.00000 297 3.8216 0.00000 298 3.8523 0.00000 299 3.8605 0.00000 300 3.8918 0.00000 301 3.9287 0.00000 302 3.9722 0.00000 303 4.0208 0.00000 304 4.0213 0.00000 305 4.0442 0.00000 306 4.0531 0.00000 307 4.0683 0.00000 308 4.1140 0.00000 309 4.1201 0.00000 310 4.1261 0.00000 311 4.1820 0.00000 312 4.1940 0.00000 313 4.2160 0.00000 314 4.2245 0.00000 315 4.2477 0.00000 316 4.2839 0.00000 317 4.3128 0.00000 318 4.3265 0.00000 319 4.3803 0.00000 320 4.3891 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 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6.83451 9.00757 3.90785 0.047439 -0.041649 -0.044689 14.89401 0.54343 3.90785 0.047439 0.041649 -0.044689 6.75468 5.36330 13.15648 0.032928 0.018102 -0.046735 14.81418 4.18770 13.15648 0.032928 -0.018102 -0.046735 6.10836 8.39448 6.69259 -0.046823 -0.037240 -0.034632 14.16786 1.15652 6.69259 -0.046823 0.037240 -0.034632 6.33751 6.36393 10.33435 0.002212 -0.036068 -0.030186 14.39701 3.18707 10.33435 0.002212 0.036068 -0.030186 8.71501 7.54758 5.54919 -0.013782 -0.050085 0.007160 0.65551 2.00342 5.54919 -0.013782 0.050085 0.007160 8.82198 6.93284 11.80058 -0.080954 0.018629 -0.043565 0.76248 2.61816 11.80058 -0.080954 -0.018629 -0.043565 6.75968 5.43114 6.08099 -0.071036 -0.065613 -0.121453 14.81918 4.11986 6.08099 -0.071036 0.065613 -0.121453 6.78795 9.03196 11.22670 0.029046 -0.003818 -0.045322 14.84745 0.51904 11.22670 0.029046 0.003818 -0.045322 9.53865 6.29640 8.57435 0.024413 0.007388 -0.015121 1.47915 3.25460 8.57435 0.024413 -0.007388 -0.015121 9.52060 7.88268 8.57119 0.074306 -0.049849 -0.029266 1.46110 1.66832 8.57119 0.074306 0.049849 -0.029266 6.67883 3.11199 8.50265 -0.011395 0.020345 0.002634 14.73833 6.43901 8.50265 -0.011395 -0.020345 0.002634 6.70046 1.54905 8.61348 -0.001172 -0.042800 0.006923 14.75996 8.00195 8.61348 -0.001172 0.042800 0.006923 11.60509 5.26760 6.68064 -0.010236 -0.041666 -0.003648 3.54559 4.28340 6.68064 -0.010236 0.041666 -0.003648 11.69056 9.00894 10.44168 -0.010182 0.025601 -0.005040 3.63106 0.54206 10.44168 -0.010182 -0.025601 -0.005040 4.08276 5.07828 7.92498 -0.014111 0.057697 0.000245 12.14226 4.47272 7.92498 -0.014111 -0.057697 0.000245 3.96394 9.24577 9.14489 -0.010013 0.025809 0.012872 12.02344 0.30523 9.14489 -0.010013 -0.025809 0.012872 11.83979 5.61525 10.90118 0.024568 0.027011 -0.021160 3.78029 3.93575 10.90118 0.024568 -0.027011 -0.021160 11.66081 8.89342 6.31361 -0.101952 0.119520 -0.026855 3.60131 0.65758 6.31361 -0.101952 -0.119520 -0.026855 5.11388 3.07987 10.88490 0.048208 -0.030242 0.019584 13.17338 6.47113 10.88490 0.048208 0.030242 0.019584 5.09904 0.98208 6.60802 0.084485 -0.064232 0.022144 13.15854 8.56892 6.60802 0.084485 0.064232 0.022144 0.25739 0.93884 13.72727 0.118462 -0.003421 -0.023303 8.31689 8.61216 13.72727 0.118462 0.003421 -0.023303 0.32822 3.84066 3.77081 0.007864 -0.008223 0.023971 8.38772 5.71034 3.77081 0.007864 0.008223 0.023971 7.02261 5.30793 3.16499 0.048288 0.021684 0.051104 15.08211 4.24307 3.16499 0.048288 -0.021684 0.051104 6.88971 9.10772 14.06910 -0.008750 -0.010583 0.002283 14.94921 0.44328 14.06910 -0.008750 0.010583 0.002283 12.26183 3.39885 4.66955 -0.005513 0.053385 0.004266 4.20233 6.15215 4.66955 -0.005513 -0.053385 0.004266 12.26426 1.38337 12.57461 -0.008104 -0.010507 0.012957 4.20476 8.16763 12.57461 -0.008104 0.010507 0.012957 4.18740 6.58430 12.61730 0.018713 0.049730 0.026125 12.24690 2.96670 12.61730 0.018713 -0.049730 0.026125 4.15007 7.68705 4.41113 0.042490 0.006489 -0.000731 12.20957 1.86395 4.41113 0.042490 -0.006489 -0.000731 6.19063 5.29684 13.94207 -0.056974 -0.020997 0.036170 14.25013 4.25416 13.94207 -0.056974 0.020997 0.036170 7.47598 8.91972 3.17892 -0.085234 0.077122 0.096583 15.53548 0.63128 3.17892 -0.085234 -0.077122 0.096583 6.77537 4.44912 12.76078 -0.002744 0.004167 0.006500 14.83487 5.10188 12.76078 -0.002744 -0.004167 0.006500 6.89365 0.40372 4.20401 0.045653 -0.024010 -0.048665 14.95315 9.14728 4.20401 0.045653 0.024010 -0.048665 5.49541 6.50070 9.85019 0.014962 0.001575 0.006622 13.55491 3.05030 9.85019 0.014962 -0.001575 0.006622 5.39355 7.99142 7.26559 0.030668 0.034445 -0.015818 13.45305 1.55958 7.26559 0.030668 -0.034445 -0.015818 6.89137 5.72974 9.82075 -0.025835 0.046708 0.046136 14.95087 3.82126 9.82075 -0.025835 -0.046708 0.046136 6.82572 8.71719 7.30445 0.013130 0.011195 0.033955 14.88522 0.83381 7.30445 0.013130 -0.011195 0.033955 9.36360 6.14108 12.04820 0.030513 -0.024180 0.015253 1.30410 3.40992 12.04820 0.030513 0.024180 0.015253 9.26252 8.35482 5.39200 0.023621 0.053997 -0.027352 1.20302 1.19618 5.39200 0.023621 -0.053997 -0.027352 9.31108 6.83565 5.85865 -0.024615 0.009868 0.052824 1.25158 2.71535 5.85865 -0.024615 -0.009868 0.052824 9.44074 7.70776 11.83515 0.030621 0.000278 0.011267 1.38124 1.84324 11.83515 0.030621 -0.000278 0.011267 7.16523 5.24734 6.96771 0.022476 -0.056510 0.040785 15.22473 4.30366 6.96771 0.022476 0.056510 0.040785 7.21527 9.11383 10.34421 -0.029325 0.008627 0.043453 15.27477 0.43717 10.34421 -0.029325 -0.008627 0.043453 6.71048 4.55897 5.61513 0.029147 0.094086 0.081623 14.76998 4.99203 5.61513 0.029147 -0.094086 0.081623 6.69495 0.40938 11.57205 -0.000859 -0.028024 -0.029094 14.75445 9.14162 11.57205 -0.000859 0.028024 -0.029094 ----------------------------------------------------------------------------------- total drift: 0.009849 0.000000 -0.083781 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8121817855 eV energy without entropy= -647.8121817855 energy(sigma->0) = -647.81218179 d Force = 0.7243072E-02[ 0.490E-02, 0.959E-02] d Energy = 0.7639708E-02-0.397E-03 d Force =-0.5408197E+02[-0.540E+02,-0.542E+02] d Ewald =-0.5408203E+02 0.512E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5625549E-01 (-0.2392915E+01) number of electron 479.9999903 magnetization augmentation part 17.5232192 magnetization free energy = -0.640189698957E+03 energy without entropy= -0.640189698957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4958780E-01 (-0.5221032E-01) number of electron 479.9999903 magnetization augmentation part 17.5247580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8980 0.8980 free energy = -0.640239286759E+03 energy without entropy= -0.640239286759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1817788E-02 (-0.6731573E-03) number of electron 479.9999903 magnetization augmentation part 17.5242185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6024 1.0185 2.1862 free energy = -0.640237468971E+03 energy without entropy= -0.640237468971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.5554557E-04 (-0.8906725E-03) number of electron 479.9999903 magnetization augmentation part 17.5245489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 2.2847 0.9704 0.8193 free energy = -0.640237413425E+03 energy without entropy= -0.640237413425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.7598370E-04 (-0.1532469E-03) number of electron 479.9999903 magnetization augmentation part 17.5240824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3448 2.4499 1.0680 1.0680 0.7932 free energy = -0.640237489409E+03 energy without entropy= -0.640237489409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.2914432E-04 (-0.3538127E-04) number of electron 479.9999903 magnetization augmentation part 17.5240824 magnetization free energy = -0.640237518553E+03 energy without entropy= -0.640237518553E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1697 2 -40.1697 3 -39.4920 4 -39.4920 5 -38.8090 6 -38.8090 7 -42.6093 8 -42.6093 9 -43.5371 10 -43.5371 11 -42.4560 12 -42.4560 13 -97.5098 14 -97.5098 15 -97.7468 16 -97.7468 17 -96.3003 18 -96.3003 19 -97.6993 20 -97.6993 21 -96.4820 22 -96.4820 23 -97.4442 24 -97.4442 25 -96.5010 26 -96.5010 27 -97.5571 28 -97.5571 29 -97.6382 30 -97.6382 31 -78.9533 32 -78.9533 33 -78.9918 34 -78.9918 35 -78.9684 36 -78.9684 37 -78.5278 38 -78.5278 39 -79.5978 40 -79.5978 41 -78.1378 42 -78.1378 43 -79.9667 44 -79.9667 45 -79.1987 46 -79.1987 47 -79.6243 48 -79.6243 49 -78.4162 50 -78.4162 51 -80.0256 52 -80.0256 53 -78.7052 54 -78.7052 55 -79.4031 56 -79.4031 57 -78.6861 58 -78.6861 59 -79.6395 60 -79.6395 61 -78.2925 62 -78.2925 63 -79.3117 64 -79.3117 65 -78.4321 66 -78.4321 67 -42.3933 68 -42.3933 69 -42.3099 70 -42.3099 71 -42.5028 72 -42.5028 73 -42.5364 74 -42.5364 75 -42.5724 76 -42.5724 77 -41.6251 78 -41.6251 79 -42.4593 80 -42.4593 81 -42.1903 82 -42.1903 83 -41.2247 84 -41.2247 85 -43.0876 86 -43.0876 87 -41.4422 88 -41.4422 89 -43.3465 90 -43.3465 91 -42.8322 92 -42.8322 93 -43.3560 94 -43.3560 95 -43.7378 96 -43.7378 97 -43.0046 98 -43.0046 99 -43.1180 100 -43.1180 101 -41.8271 102 -41.8271 103 -41.6307 104 -41.6307 105 -42.9711 106 -42.9711 107 -42.7781 108 -42.7781 109 -43.8918 110 -43.8918 111 -41.7981 112 -41.7981 113 -43.2219 114 -43.2219 115 -42.3219 116 -42.3219 117 -42.5098 118 -42.5098 119 -42.1582 120 -42.1582 121 -42.6482 122 -42.6482 123 -41.6199 124 -41.6199 125 -43.0208 126 -43.0208 127 -43.3181 128 -43.3181 129 -41.6672 130 -41.6672 131 -42.6294 132 -42.6294 133 -42.0812 134 -42.0812 135 -42.7887 136 -42.7887 137 -41.7159 138 -41.7159 E-fermi : -3.6657 XC(G=0): -3.6633 alpha+bet : -2.6498 Fermi energy: -3.6656623150 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8916 2.00000 2 -32.8916 2.00000 3 -32.2082 2.00000 4 -32.2082 2.00000 5 -31.5272 2.00000 6 -31.5272 2.00000 7 -24.6808 2.00000 8 -24.6803 2.00000 9 -24.5757 2.00000 10 -24.5757 2.00000 11 -24.3402 2.00000 12 -24.3367 2.00000 13 -24.2501 2.00000 14 -24.2443 2.00000 15 -24.2123 2.00000 16 -24.2122 2.00000 17 -23.9220 2.00000 18 -23.9202 2.00000 19 -23.8899 2.00000 20 -23.8899 2.00000 21 -23.8640 2.00000 22 -23.8640 2.00000 23 -23.6964 2.00000 24 -23.6945 2.00000 25 -23.6199 2.00000 26 -23.6168 2.00000 27 -23.4966 2.00000 28 -23.4958 2.00000 29 -23.3866 2.00000 30 -23.3864 2.00000 31 -23.2852 2.00000 32 -23.2852 2.00000 33 -23.1097 2.00000 34 -23.1092 2.00000 35 -23.0357 2.00000 36 -23.0353 2.00000 37 -22.9326 2.00000 38 -22.9311 2.00000 39 -22.8564 2.00000 40 -22.8554 2.00000 41 -22.6697 2.00000 42 -22.6695 2.00000 43 -17.3921 2.00000 44 -17.3889 2.00000 45 -17.2962 2.00000 46 -17.2896 2.00000 47 -17.2739 2.00000 48 -17.2737 2.00000 49 -17.1757 2.00000 50 -17.1649 2.00000 51 -17.0989 2.00000 52 -17.0833 2.00000 53 -17.0456 2.00000 54 -17.0355 2.00000 55 -16.4205 2.00000 56 -16.4199 2.00000 57 -16.2978 2.00000 58 -16.2974 2.00000 59 -16.2342 2.00000 60 -16.2292 2.00000 61 -16.1018 2.00000 62 -16.1007 2.00000 63 -16.0540 2.00000 64 -16.0516 2.00000 65 -15.9067 2.00000 66 -15.9055 2.00000 67 -15.6934 2.00000 68 -15.6907 2.00000 69 -15.6669 2.00000 70 -15.6667 2.00000 71 -15.6457 2.00000 72 -15.6429 2.00000 73 -15.0048 2.00000 74 -15.0039 2.00000 75 -14.9793 2.00000 76 -14.9784 2.00000 77 -14.9407 2.00000 78 -14.9406 2.00000 79 -12.3995 2.00000 80 -12.3954 2.00000 81 -12.3924 2.00000 82 -12.3712 2.00000 83 -12.1744 2.00000 84 -12.1563 2.00000 85 -12.1466 2.00000 86 -12.1379 2.00000 87 -11.9850 2.00000 88 -11.9602 2.00000 89 -11.7847 2.00000 90 -11.7795 2.00000 91 -11.7426 2.00000 92 -11.7255 2.00000 93 -11.6186 2.00000 94 -11.6115 2.00000 95 -11.5967 2.00000 96 -11.5857 2.00000 97 -11.5155 2.00000 98 -11.4710 2.00000 99 -11.3432 2.00000 100 -11.3234 2.00000 101 -11.3047 2.00000 102 -11.2910 2.00000 103 -11.1682 2.00000 104 -11.1640 2.00000 105 -10.9806 2.00000 106 -10.9799 2.00000 107 -10.9531 2.00000 108 -10.9321 2.00000 109 -10.8524 2.00000 110 -10.7390 2.00000 111 -10.6363 2.00000 112 -10.5573 2.00000 113 -10.4749 2.00000 114 -10.4738 2.00000 115 -10.3154 2.00000 116 -10.2760 2.00000 117 -9.7514 2.00000 118 -9.6966 2.00000 119 -9.3906 2.00000 120 -9.3539 2.00000 121 -9.3302 2.00000 122 -9.3043 2.00000 123 -9.2964 2.00000 124 -9.2300 2.00000 125 -9.1424 2.00000 126 -9.1360 2.00000 127 -8.8583 2.00000 128 -8.7958 2.00000 129 -8.7814 2.00000 130 -8.7671 2.00000 131 -8.7515 2.00000 132 -8.6751 2.00000 133 -8.6440 2.00000 134 -8.5642 2.00000 135 -8.5366 2.00000 136 -8.5031 2.00000 137 -8.4563 2.00000 138 -8.4531 2.00000 139 -8.2714 2.00000 140 -8.2689 2.00000 141 -8.2083 2.00000 142 -8.1023 2.00000 143 -8.0669 2.00000 144 -7.9558 2.00000 145 -7.9228 2.00000 146 -7.9204 2.00000 147 -7.9008 2.00000 148 -7.9002 2.00000 149 -7.7519 2.00000 150 -7.6215 2.00000 151 -7.1347 2.00000 152 -7.1271 2.00000 153 -6.9178 2.00000 154 -6.9177 2.00000 155 -6.7860 2.00000 156 -6.7556 2.00000 157 -6.6962 2.00000 158 -6.6509 2.00000 159 -6.5565 2.00000 160 -6.5559 2.00000 161 -6.4238 2.00000 162 -6.4144 2.00000 163 -6.2860 2.00000 164 -6.2314 2.00000 165 -6.2261 2.00000 166 -6.2221 2.00000 167 -6.1301 2.00000 168 -6.1206 2.00000 169 -6.0208 2.00000 170 -6.0000 2.00000 171 -5.8857 2.00000 172 -5.8551 2.00000 173 -5.8282 2.00000 174 -5.7816 2.00000 175 -5.7109 2.00000 176 -5.6772 2.00000 177 -5.6653 2.00000 178 -5.6407 2.00000 179 -5.6011 2.00000 180 -5.6004 2.00000 181 -5.5696 2.00000 182 -5.5664 2.00000 183 -5.5273 2.00000 184 -5.5169 2.00000 185 -5.5065 2.00000 186 -5.4901 2.00000 187 -5.4853 2.00000 188 -5.4606 2.00000 189 -5.4586 2.00000 190 -5.4502 2.00000 191 -5.4091 2.00000 192 -5.3919 2.00000 193 -5.3873 2.00000 194 -5.3799 2.00000 195 -5.3758 2.00000 196 -5.3631 2.00000 197 -5.3378 2.00000 198 -5.3236 2.00000 199 -5.3230 2.00000 200 -5.3078 2.00000 201 -5.2779 2.00000 202 -5.2692 2.00000 203 -5.2554 2.00000 204 -5.2502 2.00000 205 -5.2355 2.00000 206 -5.2230 2.00000 207 -5.2106 2.00000 208 -5.2075 2.00000 209 -5.1725 2.00000 210 -5.1540 2.00000 211 -5.1531 2.00000 212 -5.1397 2.00000 213 -5.1288 2.00000 214 -5.1208 2.00000 215 -5.1091 2.00000 216 -5.1090 2.00000 217 -5.0520 2.00000 218 -5.0462 2.00000 219 -5.0179 2.00000 220 -5.0089 2.00000 221 -4.9587 2.00000 222 -4.9541 2.00000 223 -4.4213 2.00000 224 -4.4149 2.00000 225 -4.4138 2.00000 226 -4.3776 2.00000 227 -4.2976 2.00000 228 -4.2203 2.00000 229 -4.2005 2.00000 230 -4.1938 2.00000 231 -4.1576 2.00000 232 -4.1527 2.00000 233 -4.1300 2.00000 234 -4.1230 2.00000 235 -4.1043 2.00000 236 -4.0262 2.00000 237 -3.9746 2.00000 238 -3.9483 2.00000 239 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2.24727 3.96127 0.022607 0.011426 -0.022618 12.06168 7.30373 3.96127 0.022607 -0.011426 -0.022618 1.18402 7.09057 6.53120 0.013407 0.016230 -0.011148 9.24352 2.46043 6.53120 0.013407 -0.016230 -0.011148 1.42383 7.23496 10.72489 -0.009870 0.001266 -0.004115 9.48333 2.31604 10.72489 -0.009870 -0.001266 -0.004115 4.07127 2.41999 8.56647 0.004590 -0.136069 0.067958 12.13077 7.13101 8.56647 0.004590 0.136069 0.067958 6.72368 7.23631 5.09602 0.010382 -0.008045 0.005445 14.78318 2.31469 5.09602 0.010382 0.008045 0.005445 6.79121 7.19385 12.16099 0.013156 -0.033507 -0.040225 14.85071 2.35715 12.16099 0.013156 0.033507 -0.040225 11.90413 2.35969 8.39349 -0.008649 0.009377 0.003291 3.84463 7.19131 8.39349 -0.008649 -0.009377 0.003291 2.53270 9.21586 4.65705 -0.010253 -0.043312 -0.011030 10.59220 0.33514 4.65705 -0.010253 0.043312 -0.011030 2.76413 5.00684 12.30998 0.039721 0.012327 -0.031935 10.82363 4.54416 12.30998 0.039721 -0.012327 -0.031935 2.42006 4.66168 4.83762 0.028047 0.025730 -0.001860 10.47956 4.88932 4.83762 0.028047 -0.025730 -0.001860 2.59723 0.14128 12.21993 -0.001603 -0.013964 0.017148 10.65673 9.40972 12.21993 -0.001603 0.013964 0.017148 6.91856 2.66531 4.37693 -0.005672 0.020205 -0.010913 14.97806 6.88569 4.37693 -0.005672 -0.020205 -0.010913 6.69887 2.44281 12.07826 0.023165 -0.006950 0.022915 14.75837 7.10819 12.07826 0.023165 0.006950 0.022915 0.22881 9.44525 8.50027 0.009250 0.003694 0.008255 8.28831 0.10575 8.50027 0.009250 -0.003694 0.008255 0.17965 4.97376 8.63022 0.006437 0.020543 0.027793 8.23915 4.57724 8.63022 0.006437 -0.020543 0.027793 2.02079 2.45753 8.36009 -0.140613 -0.073648 0.037939 10.08029 7.09347 8.36009 -0.140613 0.073648 0.037939 6.14084 2.30361 8.31571 0.000189 0.027119 -0.045339 14.20034 7.24739 8.31571 0.000189 -0.027119 -0.045339 4.08484 4.18694 7.49860 0.081514 -0.128519 0.033921 12.14434 5.36406 7.49860 0.081514 0.128519 0.033921 4.00299 0.60411 9.51967 0.003349 0.010186 0.031957 12.06249 8.94689 9.51967 0.003349 -0.010186 0.031957 4.19204 1.33878 6.67272 0.078585 0.319375 0.069373 12.25154 8.21222 6.67272 0.078585 -0.319375 0.069373 4.38307 3.40035 10.29532 -0.299812 0.235033 0.041795 12.44257 6.15065 10.29532 -0.299812 -0.235033 0.041795 7.54313 6.08028 3.45721 0.057712 -0.069326 -0.050699 15.60263 3.47072 3.45721 0.057712 0.069326 -0.050699 7.41935 8.30788 13.88988 -0.263482 0.172476 0.083762 15.47885 1.24312 13.88988 -0.263482 -0.172476 0.083762 4.77579 6.92523 4.45945 -0.032676 0.143063 -0.033111 12.83529 2.62577 4.45945 -0.032676 -0.143063 -0.033111 4.78809 7.37975 12.68758 -0.015631 -0.068591 -0.021318 12.84759 2.17125 12.68758 -0.015631 0.068591 -0.021318 6.83860 9.01032 3.91062 0.174092 -0.061867 -0.201098 14.89810 0.54068 3.91062 0.174092 0.061867 -0.201098 6.74992 5.36384 13.15668 0.079672 0.032874 -0.112432 14.80942 4.18716 13.15668 0.079672 -0.032874 -0.112432 6.10876 8.39625 6.68885 -0.170356 -0.103598 -0.017241 14.16826 1.15475 6.68885 -0.170356 0.103598 -0.017241 6.33808 6.36613 10.33467 0.030204 -0.081540 -0.060305 14.39758 3.18487 10.33467 0.030204 0.081540 -0.060305 8.71669 7.55129 5.54943 -0.085603 0.006206 -0.035532 0.65719 1.99971 5.54943 -0.085603 -0.006206 -0.035532 8.82066 6.92612 11.79770 -0.143954 0.041217 -0.073913 0.76116 2.62488 11.79770 -0.143954 -0.041217 -0.073913 6.75392 5.43688 6.08518 -0.062661 -0.131980 -0.182866 14.81342 4.11412 6.08518 -0.062661 0.131980 -0.182866 6.78584 9.03070 11.22281 0.018516 0.045417 -0.034546 14.84534 0.52030 11.22281 0.018516 -0.045417 -0.034546 9.54108 6.29452 8.57876 0.023309 0.043809 -0.020813 1.48158 3.25648 8.57876 0.023309 -0.043809 -0.020813 9.52108 7.88440 8.57245 0.111843 -0.119503 -0.041772 1.46158 1.66660 8.57245 0.111843 0.119503 -0.041772 6.67596 3.11119 8.50547 -0.003701 0.015268 0.005691 14.73546 6.43981 8.50547 -0.003701 -0.015268 0.005691 6.69796 1.54727 8.61307 0.015310 -0.055523 0.016287 14.75746 8.00373 8.61307 0.015310 0.055523 0.016287 11.60557 5.26975 6.68131 -0.060240 -0.063351 -0.079910 3.54607 4.28125 6.68131 -0.060240 0.063351 -0.079910 11.68773 9.01361 10.44397 -0.006445 -0.009926 -0.014039 3.62823 0.53739 10.44397 -0.006445 0.009926 -0.014039 4.08476 5.07400 7.92542 -0.017035 0.101795 0.009124 12.14426 4.47700 7.92542 -0.017035 -0.101795 0.009124 3.96354 9.24455 9.14979 -0.005007 0.025043 -0.015334 12.02304 0.30645 9.14979 -0.005007 -0.025043 -0.015334 11.84095 5.61379 10.89475 0.097136 0.095789 -0.096379 3.78145 3.93721 10.89475 0.097136 -0.095789 -0.096379 11.64951 8.90159 6.31795 -0.210688 0.262609 -0.086693 3.59001 0.64941 6.31795 -0.210688 -0.262609 -0.086693 5.11372 3.08261 10.88525 0.161236 -0.097254 0.087450 13.17322 6.46839 10.88525 0.161236 0.097254 0.087450 5.08830 0.95920 6.61661 0.116603 -0.103000 0.014754 13.14780 8.59180 6.61661 0.116603 0.103000 0.014754 0.26773 0.93018 13.71254 0.183731 -0.023540 -0.039714 8.32723 8.62082 13.71254 0.183731 0.023540 -0.039714 0.34779 3.82372 3.78002 -0.054819 -0.015424 0.005741 8.40729 5.72728 3.78002 -0.054819 0.015424 0.005741 7.05089 5.28172 3.18168 0.043209 0.020027 0.063101 15.11039 4.26928 3.18168 0.043209 -0.020027 0.063101 6.90144 9.12043 14.06117 0.094754 -0.175932 -0.033497 14.96094 0.43057 14.06117 0.094754 0.175932 -0.033497 12.26078 3.39775 4.66438 -0.039153 0.064941 0.010627 4.20128 6.15325 4.66438 -0.039153 -0.064941 0.010627 12.26499 1.38038 12.57443 -0.009491 0.002727 0.016142 4.20549 8.17062 12.57443 -0.009491 -0.002727 0.016142 4.18919 6.58561 12.61198 0.027421 0.080981 0.031592 12.24869 2.96539 12.61198 0.027421 -0.080981 0.031592 4.15068 7.69237 4.41105 0.051076 -0.052256 0.006926 12.21018 1.85863 4.41105 0.051076 0.052256 0.006926 6.17403 5.29868 13.93126 -0.120654 -0.030841 0.121651 14.23353 4.25232 13.93126 -0.120654 0.030841 0.121651 7.48331 8.92721 3.17940 -0.193974 0.060504 0.207461 15.54281 0.62379 3.17940 -0.193974 -0.060504 0.207461 6.77516 4.44956 12.76190 -0.001923 0.004191 -0.000690 14.83466 5.10144 12.76190 -0.001923 -0.004191 -0.000690 6.89866 0.40655 4.20266 0.022315 0.013111 -0.005984 14.95816 9.14445 4.20266 0.022315 -0.013111 -0.005984 5.49816 6.50238 9.84785 -0.020225 0.020751 0.006446 13.55766 3.04862 9.84785 -0.020225 -0.020751 0.006446 5.39509 7.98786 7.26381 0.078719 0.071090 -0.062719 13.45459 1.56314 7.26381 0.078719 -0.071090 -0.062719 6.89045 5.73065 9.81894 -0.031115 0.075535 0.086500 14.94995 3.82035 9.81894 -0.031115 -0.075535 0.086500 6.82540 8.71525 7.29944 0.079651 0.044823 0.089290 14.88490 0.83575 7.29944 0.079651 -0.044823 0.089290 9.36434 6.13750 12.04205 0.058903 -0.109860 0.041221 1.30484 3.41350 12.04205 0.058903 0.109860 0.041221 9.25999 8.36172 5.39299 0.035504 0.045613 -0.021913 1.20049 1.18928 5.39299 0.035504 -0.045613 -0.021913 9.30759 6.85054 5.88639 0.024754 -0.028619 0.088510 1.24809 2.70046 5.88639 0.024754 0.028619 0.088510 9.43827 7.69952 11.83365 0.065663 0.064713 0.007132 1.37877 1.85148 11.83365 0.065663 -0.064713 0.007132 7.16056 5.25412 6.97066 0.033035 -0.056695 0.069933 15.22006 4.29688 6.97066 0.033035 0.056695 0.069933 7.21444 9.11531 10.34198 -0.016806 -0.002204 0.009087 15.27394 0.43569 10.34198 -0.016806 0.002204 0.009087 6.70642 4.56204 5.62052 0.029421 0.163141 0.103312 14.76592 4.98896 5.62052 0.029421 -0.163141 0.103312 6.69497 0.40805 11.56965 -0.006076 -0.040630 -0.027825 14.75447 9.14295 11.56965 -0.006076 0.040630 -0.027825 ----------------------------------------------------------------------------------- total drift: 0.102854 -0.000000 -0.214365 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8114722822 eV energy without entropy= -647.8114722822 energy(sigma->0) = -647.81147228 d Force =-0.1837703E-03[-0.102E-01, 0.979E-02] d Energy =-0.7095033E-03 0.526E-03 d Force =-0.1077524E+03[-0.107E+03,-0.108E+03] d Ewald =-0.1077526E+03 0.170E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5311910E-02 (-0.6184799E+00) number of electron 479.9999902 magnetization augmentation part 17.5237845 magnetization free energy = -0.640232177499E+03 energy without entropy= -0.640232177499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1299945E-01 (-0.1384453E-01) number of electron 479.9999902 magnetization augmentation part 17.5248745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8768 0.8768 free energy = -0.640245176947E+03 energy without entropy= -0.640245176947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5371297E-03 (-0.1843783E-03) number of electron 479.9999902 magnetization augmentation part 17.5233254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5844 1.0159 2.1529 free energy = -0.640244639817E+03 energy without entropy= -0.640244639817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2620103E-04 (-0.2826902E-03) number of electron 479.9999902 magnetization augmentation part 17.5215638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 2.2482 0.9624 0.7391 free energy = -0.640244666018E+03 energy without entropy= -0.640244666018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4623373E-05 (-0.4476086E-04) number of electron 479.9999902 magnetization augmentation part 17.5215638 magnetization free energy = -0.640244670642E+03 energy without entropy= -0.640244670642E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1714 2 -40.1714 3 -39.4903 4 -39.4903 5 -38.8106 6 -38.8106 7 -42.6110 8 -42.6110 9 -43.5348 10 -43.5348 11 -42.4573 12 -42.4573 13 -97.5116 14 -97.5116 15 -97.7468 16 -97.7468 17 -96.2964 18 -96.2964 19 -97.7056 20 -97.7056 21 -96.4817 22 -96.4817 23 -97.4418 24 -97.4418 25 -96.5021 26 -96.5021 27 -97.5584 28 -97.5584 29 -97.6374 30 -97.6374 31 -78.9519 32 -78.9519 33 -78.9891 34 -78.9891 35 -78.9552 36 -78.9552 37 -78.5407 38 -78.5407 39 -79.5968 40 -79.5968 41 -78.1371 42 -78.1371 43 -79.9792 44 -79.9792 45 -79.1946 46 -79.1946 47 -79.6289 48 -79.6289 49 -78.4103 50 -78.4103 51 -80.0164 52 -80.0164 53 -78.7075 54 -78.7075 55 -79.4002 56 -79.4002 57 -78.6928 58 -78.6928 59 -79.6382 60 -79.6382 61 -78.2930 62 -78.2930 63 -79.3150 64 -79.3150 65 -78.4318 66 -78.4318 67 -42.3978 68 -42.3978 69 -42.3215 70 -42.3215 71 -42.4974 72 -42.4974 73 -42.5313 74 -42.5313 75 -42.5513 76 -42.5513 77 -41.6364 78 -41.6364 79 -42.4423 80 -42.4423 81 -42.1989 82 -42.1989 83 -41.2385 84 -41.2385 85 -43.0676 86 -43.0676 87 -41.4241 88 -41.4241 89 -43.3404 90 -43.3404 91 -42.8323 92 -42.8323 93 -43.3820 94 -43.3820 95 -43.7570 96 -43.7570 97 -43.0264 98 -43.0264 99 -43.1196 100 -43.1196 101 -41.8227 102 -41.8227 103 -41.6296 104 -41.6296 105 -42.9782 106 -42.9782 107 -42.7690 108 -42.7690 109 -43.9076 110 -43.9076 111 -41.7983 112 -41.7983 113 -43.2092 114 -43.2092 115 -42.3229 116 -42.3229 117 -42.5213 118 -42.5213 119 -42.1699 120 -42.1699 121 -42.6302 122 -42.6302 123 -41.6087 124 -41.6087 125 -43.0249 126 -43.0249 127 -43.3023 128 -43.3023 129 -41.6536 130 -41.6536 131 -42.6259 132 -42.6259 133 -42.0786 134 -42.0786 135 -42.7983 136 -42.7983 137 -41.7141 138 -41.7141 E-fermi : -3.6700 XC(G=0): -3.6696 alpha+bet : -2.6498 Fermi energy: -3.6699700601 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8933 2.00000 2 -32.8933 2.00000 3 -32.2067 2.00000 4 -32.2067 2.00000 5 -31.5286 2.00000 6 -31.5286 2.00000 7 -24.6902 2.00000 8 -24.6897 2.00000 9 -24.5806 2.00000 10 -24.5806 2.00000 11 -24.3315 2.00000 12 -24.3277 2.00000 13 -24.2480 2.00000 14 -24.2418 2.00000 15 -24.2178 2.00000 16 -24.2176 2.00000 17 -23.9192 2.00000 18 -23.9174 2.00000 19 -23.8949 2.00000 20 -23.8948 2.00000 21 -23.8656 2.00000 22 -23.8655 2.00000 23 -23.6865 2.00000 24 -23.6844 2.00000 25 -23.6127 2.00000 26 -23.6093 2.00000 27 -23.4964 2.00000 28 -23.4954 2.00000 29 -23.3862 2.00000 30 -23.3860 2.00000 31 -23.2871 2.00000 32 -23.2871 2.00000 33 -23.1204 2.00000 34 -23.1200 2.00000 35 -23.0337 2.00000 36 -23.0334 2.00000 37 -22.9296 2.00000 38 -22.9282 2.00000 39 -22.8465 2.00000 40 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2.24764 3.95769 0.024192 0.011258 -0.023562 12.06320 7.30336 3.95769 0.024192 -0.011258 -0.023562 1.18732 7.09311 6.53070 0.010822 0.013203 -0.010879 9.24682 2.45789 6.53070 0.010822 -0.013203 -0.010879 1.42529 7.23359 10.72490 -0.009038 0.001249 -0.001851 9.48479 2.31741 10.72490 -0.009038 -0.001249 -0.001851 4.07054 2.41769 8.56878 0.018553 -0.082821 0.049986 12.13004 7.13331 8.56878 0.018553 0.082821 0.049986 6.72444 7.23535 5.09776 0.003926 0.006571 0.007252 14.78394 2.31565 5.09776 0.003926 -0.006571 0.007252 6.79132 7.19138 12.16045 0.011443 -0.011058 -0.031617 14.85082 2.35962 12.16045 0.011443 0.011058 -0.031617 11.90302 2.35954 8.39394 -0.009568 0.005793 0.006367 3.84352 7.19146 8.39394 -0.009568 -0.005793 0.006367 2.53529 9.21631 4.65589 -0.007544 -0.036881 -0.005590 10.59479 0.33469 4.65589 -0.007544 0.036881 -0.005590 2.76479 5.00583 12.31305 0.029652 0.012466 -0.027565 10.82429 4.54517 12.31305 0.029652 -0.012466 -0.027565 2.41787 4.66023 4.83847 0.027552 0.023805 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-0.000892 0.016958 4.19633 1.34904 6.66743 0.020360 0.227304 0.041758 12.25583 8.20196 6.66743 0.020360 -0.227304 0.041758 4.38093 3.40311 10.29696 -0.188051 0.144485 0.031945 12.44043 6.14789 10.29696 -0.188051 -0.144485 0.031945 7.53937 6.08490 3.45363 0.023049 -0.057175 -0.056206 15.59887 3.46610 3.45363 0.023049 0.057175 -0.056206 7.41340 8.30336 13.89702 -0.177474 0.078690 0.049677 15.47290 1.24764 13.89702 -0.177474 -0.078690 0.049677 4.77675 6.92422 4.45994 -0.039853 0.100395 -0.024306 12.83625 2.62678 4.45994 -0.039853 -0.100395 -0.024306 4.78780 7.37834 12.68766 -0.000981 -0.055325 -0.024404 12.84730 2.17266 12.68766 -0.000981 0.055325 -0.024404 6.83651 9.00892 3.90921 0.107640 -0.050220 -0.121585 14.89601 0.54208 3.90921 0.107640 0.050220 -0.121585 6.75234 5.36356 13.15658 0.049503 0.028276 -0.082397 14.81184 4.18744 13.15658 0.049503 -0.028276 -0.082397 6.10856 8.39535 6.69075 -0.106334 -0.064551 -0.031047 14.16806 1.15565 6.69075 -0.106334 0.064551 -0.031047 6.33779 6.36501 10.33451 0.019109 -0.062926 -0.044399 14.39729 3.18599 10.33451 0.019109 0.062926 -0.044399 8.71583 7.54940 5.54931 -0.051884 -0.013591 -0.012079 0.65633 2.00160 5.54931 -0.051884 0.013591 -0.012079 8.82133 6.92954 11.79917 -0.104446 0.028031 -0.057761 0.76183 2.62146 11.79917 -0.104446 -0.028031 -0.057761 6.75685 5.43395 6.08304 -0.061694 -0.098670 -0.143416 14.81635 4.11705 6.08304 -0.061694 0.098670 -0.143416 6.78691 9.03134 11.22480 0.025202 0.021497 -0.044776 14.84641 0.51966 11.22480 0.025202 -0.021497 -0.044776 9.53984 6.29548 8.57652 0.023211 0.024966 -0.017515 1.48034 3.25552 8.57652 0.023211 -0.024966 -0.017515 9.52083 7.88352 8.57181 0.092450 -0.083750 -0.034902 1.46133 1.66748 8.57181 0.092450 0.083750 -0.034902 6.67742 3.11160 8.50403 -0.007955 0.017619 0.004194 14.73692 6.43940 8.50403 -0.007955 -0.017619 0.004194 6.69923 1.54818 8.61328 0.006305 -0.048758 0.011569 14.75873 8.00282 8.61328 0.006305 0.048758 0.011569 11.60533 5.26866 6.68097 -0.034538 -0.052166 -0.040595 3.54583 4.28234 6.68097 -0.034538 0.052166 -0.040595 11.68917 9.01123 10.44281 -0.008547 0.008362 -0.009138 3.62967 0.53977 10.44281 -0.008547 -0.008362 -0.009138 4.08374 5.07618 7.92519 -0.015856 0.078312 0.004010 12.14324 4.47482 7.92519 -0.015856 -0.078312 0.004010 3.96375 9.24517 9.14730 -0.007968 0.024512 -0.001014 12.02325 0.30583 9.14730 -0.007968 -0.024512 -0.001014 11.84036 5.61453 10.89802 0.059999 0.060599 -0.058213 3.78086 3.93647 10.89802 0.059999 -0.060599 -0.058213 11.65526 8.89743 6.31574 -0.155723 0.191322 -0.056015 3.59576 0.65357 6.31574 -0.155723 -0.191322 -0.056015 5.11380 3.08122 10.88507 0.101955 -0.062938 0.051553 13.17330 6.46978 10.88507 0.101955 0.062938 0.051553 5.09377 0.97085 6.61224 0.102061 -0.085445 0.018605 13.15327 8.58015 6.61224 0.102061 0.085445 0.018605 0.26246 0.93459 13.72004 0.151755 -0.015246 -0.031796 8.32196 8.61641 13.72004 0.151755 0.015246 -0.031796 0.33782 3.83235 3.77533 -0.017268 -0.009629 0.016685 8.39732 5.71865 3.77533 -0.017268 0.009629 0.016685 7.03649 5.29507 3.17318 0.042359 0.014248 0.055304 15.09599 4.25593 3.17318 0.042359 -0.014248 0.055304 6.89547 9.11395 14.06521 0.040572 -0.087019 -0.013991 14.95497 0.43705 14.06521 0.040572 0.087019 -0.013991 12.26131 3.39831 4.66701 -0.022488 0.059434 0.007115 4.20181 6.15269 4.66701 -0.022488 -0.059434 0.007115 12.26462 1.38190 12.57452 -0.009075 -0.004378 0.014737 4.20512 8.16910 12.57452 -0.009075 0.004378 0.014737 4.18828 6.58494 12.61469 0.022136 0.064684 0.028790 12.24778 2.96606 12.61469 0.022136 -0.064684 0.028790 4.15037 7.68966 4.41109 0.046623 -0.023080 0.002975 12.20987 1.86134 4.41109 0.046623 0.023080 0.002975 6.18248 5.29774 13.93676 -0.090322 -0.025940 0.080040 14.24198 4.25326 13.93676 -0.090322 0.025940 0.080040 7.47958 8.92339 3.17915 -0.138297 0.069169 0.150171 15.53908 0.62761 3.17915 -0.138297 -0.069169 0.150171 6.77527 4.44933 12.76133 -0.002712 0.003411 0.002975 14.83477 5.10167 12.76133 -0.002712 -0.003411 0.002975 6.89611 0.40511 4.20335 0.034206 -0.004710 -0.027602 14.95561 9.14589 4.20335 0.034206 0.004710 -0.027602 5.49676 6.50152 9.84904 -0.002217 0.011056 0.006949 13.55626 3.04948 9.84904 -0.002217 -0.011056 0.006949 5.39431 7.98968 7.26472 0.054700 0.052669 -0.039622 13.45381 1.56132 7.26472 0.054700 -0.052669 -0.039622 6.89092 5.73018 9.81986 -0.029096 0.061278 0.066476 14.95042 3.82082 9.81986 -0.029096 -0.061278 0.066476 6.82557 8.71624 7.30199 0.044081 0.027461 0.060194 14.88507 0.83476 7.30199 0.044081 -0.027461 0.060194 9.36397 6.13932 12.04518 0.042327 -0.064321 0.027628 1.30447 3.41168 12.04518 0.042327 0.064321 0.027628 9.26128 8.35821 5.39249 0.028723 0.048748 -0.024435 1.20178 1.19279 5.39249 0.028723 -0.048748 -0.024435 9.30937 6.84296 5.87227 0.001725 -0.012156 0.070774 1.24987 2.70804 5.87227 0.001725 0.012156 0.070774 9.43953 7.70372 11.83441 0.046747 0.031120 0.009509 1.38003 1.84728 11.83441 0.046747 -0.031120 0.009509 7.16294 5.25067 6.96916 0.026382 -0.056036 0.053236 15.22244 4.30033 6.96916 0.026382 0.056036 0.053236 7.21486 9.11456 10.34311 -0.024381 0.003156 0.028121 15.27436 0.43644 10.34311 -0.024381 -0.003156 0.028121 6.70849 4.56047 5.61778 0.028929 0.129108 0.092331 14.76799 4.99053 5.61778 0.028929 -0.129108 0.092331 6.69496 0.40873 11.57088 -0.003835 -0.034822 -0.028352 14.75446 9.14227 11.57088 -0.003835 0.034822 -0.028352 ----------------------------------------------------------------------------------- total drift: 0.107140 -0.000000 -0.181708 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8147064265 eV energy without entropy= -647.8147064265 energy(sigma->0) = -647.81470643 d Force = 0.2686608E-02[ 0.199E-03, 0.517E-02] d Energy = 0.3234144E-02-0.548E-03 d Force = 0.5479999E+02[ 0.549E+02, 0.547E+02] d Ewald = 0.5480001E+02-0.130E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1796849E-02 (-0.4672152E-01) number of electron 479.9999900 magnetization augmentation part 17.5219979 magnetization free energy = -0.640246462867E+03 energy without entropy= -0.640246462867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9301434E-03 (-0.9855726E-03) number of electron 479.9999900 magnetization augmentation part 17.5219949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8845 0.8845 free energy = -0.640247393011E+03 energy without entropy= -0.640247393011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3958057E-04 (-0.1168882E-04) number of electron 479.9999900 magnetization augmentation part 17.5219949 magnetization free energy = -0.640247353430E+03 energy without entropy= -0.640247353430E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1707 2 -40.1707 3 -39.4907 4 -39.4907 5 -38.8106 6 -38.8106 7 -42.6108 8 -42.6108 9 -43.5357 10 -43.5357 11 -42.4575 12 -42.4575 13 -97.5112 14 -97.5112 15 -97.7481 16 -97.7481 17 -96.2964 18 -96.2964 19 -97.7044 20 -97.7044 21 -96.4830 22 -96.4830 23 -97.4419 24 -97.4419 25 -96.5031 26 -96.5031 27 -97.5585 28 -97.5585 29 -97.6380 30 -97.6380 31 -78.9529 32 -78.9529 33 -78.9894 34 -78.9894 35 -78.9561 36 -78.9561 37 -78.5401 38 -78.5401 39 -79.5984 40 -79.5984 41 -78.1360 42 -78.1360 43 -79.9791 44 -79.9791 45 -79.1990 46 -79.1990 47 -79.6285 48 -79.6285 49 -78.4131 50 -78.4131 51 -80.0193 52 -80.0193 53 -78.7084 54 -78.7084 55 -79.4008 56 -79.4008 57 -78.6917 58 -78.6917 59 -79.6384 60 -79.6384 61 -78.2915 62 -78.2915 63 -79.3133 64 -79.3133 65 -78.4324 66 -78.4324 67 -42.3991 68 -42.3991 69 -42.3276 70 -42.3276 71 -42.4983 72 -42.4983 73 -42.5303 74 -42.5303 75 -42.5515 76 -42.5515 77 -41.6372 78 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(eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 93602.42472 94662.93905************ -0.00000 -0.00000 89.05646 Hartree101164.92105101512.89604-94068.07908 -0.00000 -0.00000 66.35633 E(xc) -2038.12101 -2033.10350 -2042.59943 0.00000 -0.00000 0.26185 Local ************************192598.12987 0.00000 -0.00000 -156.01507 n-local 78.96555 82.32503 76.54176 -0.00000 0.00000 -0.31905 augment -44.48689 -56.23941 -32.08487 0.00000 -0.00000 0.24693 Kinetic 8284.13219 8076.85655 8493.13510 -0.00000 -0.00000 0.51095 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.48643 -8.59738 -8.23785 0.00000 0.00000 0.15686 ------------------------------------------------------------------------------------- Total -7.52343 -11.95345 -2.57660 0.00000 0.00000 0.25526 in kB -3.01139 -4.78458 -1.03133 0.00000 0.00000 0.10217 external pressure = -2.94 kB Pullay stress = 0.00 kB VOLUME and 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0.566E-03 0.141E-02 0.994E+01 -.690E+02 -.118E+03 -.108E+02 0.760E+02 0.121E+03 0.804E+00 -.701E+01 -.272E+01 -.294E-03 0.164E-03 0.153E-02 0.994E+01 0.690E+02 -.118E+03 -.108E+02 -.760E+02 0.121E+03 0.804E+00 0.701E+01 -.272E+01 -.294E-03 -.164E-03 0.153E-02 ----------------------------------------------------------------------------------------------- -.310E+02 -.606E-10 -.906E+02 -.396E-12 -.284E-13 0.156E-12 0.310E+02 0.000E+00 0.900E+02 0.164E+00 -.296E-10 0.358E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.00334 2.24757 3.95865 0.024249 0.010475 -0.022132 12.06284 7.30343 3.95865 0.024249 -0.010475 -0.022132 1.18640 7.09242 6.53081 0.010406 0.014466 -0.009365 9.24590 2.45858 6.53081 0.010406 -0.014466 -0.009365 1.42484 7.23399 10.72490 -0.009742 0.000767 -0.002423 9.48434 2.31701 10.72490 -0.009742 -0.000767 -0.002423 4.07081 2.41810 8.56827 0.011871 -0.091743 0.056856 12.13031 7.13290 8.56827 0.011871 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6.82565 8.71604 7.30144 0.039827 0.025936 0.055532 14.88515 0.83496 7.30144 0.039827 -0.025936 0.055532 9.36420 6.13860 12.04436 0.035413 -0.062471 0.026858 1.30470 3.41240 12.04436 0.035413 0.062471 0.026858 9.26099 8.35937 5.39256 0.024225 0.038171 -0.022235 1.20149 1.19163 5.39256 0.024225 -0.038171 -0.022235 9.30886 6.84511 5.87656 0.004185 -0.012870 0.072643 1.24936 2.70589 5.87656 0.004185 0.012870 0.072643 9.43931 7.70260 11.83422 0.044465 0.033880 0.008157 1.37981 1.84840 11.83422 0.044465 -0.033880 0.008157 7.16233 5.25149 6.96976 0.019528 -0.051976 0.037794 15.22183 4.29951 6.96976 0.019528 0.051976 0.037794 7.21467 9.11478 10.34287 -0.016744 0.002752 0.012680 15.27417 0.43622 10.34287 -0.016744 -0.002752 0.012680 6.70798 4.56132 5.61885 0.026659 0.104688 0.076127 14.76748 4.98968 5.61885 0.026659 -0.104688 0.076127 6.69495 0.40843 11.57044 -0.004654 -0.031676 -0.026390 14.75445 9.14257 11.57044 -0.004654 0.031676 -0.026390 ----------------------------------------------------------------------------------- total drift: 0.093942 -0.000000 -0.196856 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8184996014 eV energy without entropy= -647.8184996014 energy(sigma->0) = -647.81849960 d Force = 0.3836229E-02[ 0.352E-02, 0.415E-02] d Energy = 0.3793175E-02 0.431E-04 d Force =-0.1479218E+02[-0.148E+02,-0.148E+02] d Ewald =-0.1479218E+02 0.431E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003793 1 .order -0.003836 -0.004149 -0.003524 (g-gl).g = 0.585E-01 g.g = 0.661E-01 gl.gl = 0.244E-01 g(Force) = 0.661E-01 g(Stress)= 0.000E+00 ortho =-0.376E-03 gamma = 2.40098 trial = 0.06364 opt step = 0.25456 (harmonic = 0.42247) maximal distance =0.01717622 next E = -647.828477 (d E = -0.01377) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3279161E-02 (-0.4185661E+00) number of electron 479.9999896 magnetization augmentation part 17.5211803 magnetization free energy = -0.640244113849E+03 energy without entropy= -0.640244113849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.8542066E-02 (-0.9048315E-02) number of electron 479.9999896 magnetization augmentation part 17.5209248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9232 0.9232 free energy = -0.640252655915E+03 energy without entropy= -0.640252655915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2366426E-03 (-0.1207000E-03) number of electron 479.9999896 magnetization augmentation part 17.5215887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6205 1.0185 2.2226 free energy = -0.640252419273E+03 energy without entropy= -0.640252419273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5619396E-04 (-0.1486572E-03) number of electron 479.9999896 magnetization augmentation part 17.5220744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 2.3233 0.9019 0.9019 free energy = -0.640252475467E+03 energy without entropy= -0.640252475467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1387827E-05 (-0.2384336E-04) number of electron 479.9999896 magnetization augmentation part 17.5220744 magnetization free energy = -0.640252476855E+03 energy without entropy= -0.640252476855E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1682 2 -40.1682 3 -39.4939 4 -39.4939 5 -38.8130 6 -38.8130 7 -42.6106 8 -42.6106 9 -43.5390 10 -43.5390 11 -42.4590 12 -42.4590 13 -97.5123 14 -97.5123 15 -97.7528 16 -97.7528 17 -96.2997 18 -96.2997 19 -97.6995 20 -97.6995 21 -96.4905 22 -96.4905 23 -97.4397 24 -97.4397 25 -96.5099 26 -96.5099 27 -97.5615 28 -97.5615 29 -97.6418 30 -97.6418 31 -78.9597 32 -78.9597 33 -78.9932 34 -78.9932 35 -78.9627 36 -78.9627 37 -78.5371 38 -78.5371 39 -79.5927 40 -79.5927 41 -78.1402 42 -78.1402 43 -79.9640 44 -79.9640 45 -79.2033 46 -79.2033 47 -79.6229 48 -79.6229 49 -78.4243 50 -78.4243 51 -80.0292 52 -80.0292 53 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0.003 0.002 -0.001 0.006 -0.016 0.007 -0.117 0.015 -0.006 0.103 0.001 0.000 -0.001 0.002 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1228706 Edisp (eV): -7.57445 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 93648.09431 94711.10751************ -0.00000 0.00000 88.06494 Hartree101209.67876101557.17342-94114.37579 -0.00000 -0.00000 65.73777 E(xc) -2038.12689 -2033.10835 -2042.59959 -0.00000 -0.00000 0.26833 Local ************************192694.12426 -0.00000 0.00000 -154.51383 n-local 79.08729 82.32847 76.56037 -0.00000 0.00000 -0.32104 augment -44.44947 -56.28068 -32.09077 0.00000 0.00000 0.24291 Kinetic 8284.51649 8076.50311 8493.18872 0.00000 -0.00000 0.25609 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.49096 -8.59392 -8.24297 0.00000 0.00000 0.14825 ------------------------------------------------------------------------------------- Total -7.69063 -11.87434 -2.35179 0.00000 0.00000 -0.11657 in kB -3.07831 -4.75291 -0.94134 0.00000 0.00000 -0.04666 external pressure = -2.92 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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2.24735 3.96154 0.022120 0.011032 -0.020138 12.06174 7.30365 3.96154 0.022120 -0.011032 -0.020138 1.18365 7.09034 6.53114 0.012478 0.016506 -0.010979 9.24315 2.46066 6.53114 0.012478 -0.016506 -0.010979 1.42349 7.23519 10.72487 -0.009790 -0.000828 -0.005468 9.48299 2.31581 10.72487 -0.009790 0.000828 -0.005468 4.07161 2.41933 8.56673 -0.003276 -0.127184 0.066929 12.13111 7.13167 8.56673 -0.003276 0.127184 0.066929 6.72361 7.23654 5.09584 0.007183 -0.014593 -0.005184 14.78311 2.31446 5.09584 0.007183 0.014593 -0.005184 6.79134 7.19410 12.16068 0.010324 -0.032491 -0.040293 14.85084 2.35690 12.16068 0.010324 0.032491 -0.040293 11.90418 2.35978 8.39350 -0.013596 0.013135 0.005836 3.84468 7.19122 8.39350 -0.013596 -0.013135 0.005836 2.53221 9.21534 4.65716 -0.009815 -0.035969 -0.005372 10.59171 0.33566 4.65716 -0.009815 0.035969 -0.005372 2.76439 5.00715 12.30917 0.030827 0.012543 -0.023503 10.82389 4.54385 12.30917 0.030827 -0.012543 -0.023503 2.42074 4.66219 4.83747 0.028572 0.026212 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0.032557 4.19163 1.33999 6.67405 0.050291 0.115336 -0.028482 12.25113 8.21101 6.67405 0.050291 -0.115336 -0.028482 4.38109 3.40170 10.29545 -0.125027 0.118827 0.039857 12.44059 6.14930 10.29545 -0.125027 -0.118827 0.039857 7.54400 6.07886 3.45707 0.082268 -0.020217 -0.033093 15.60350 3.47214 3.45707 0.082268 0.020217 -0.033093 7.41809 8.30954 13.88939 -0.033434 0.098784 0.033338 15.47759 1.24146 13.88939 -0.033434 -0.098784 0.033338 4.77516 6.92663 4.45907 -0.005479 0.035963 -0.017681 12.83466 2.62437 4.45907 -0.005479 -0.035963 -0.017681 4.78813 7.37928 12.68727 0.001608 -0.004700 -0.023024 12.84763 2.17172 12.68727 0.001608 0.004700 -0.023024 6.84024 9.00992 3.90935 0.039679 -0.004858 -0.026183 14.89974 0.54108 3.90935 0.039679 0.004858 -0.026183 6.75015 5.36423 13.15569 0.005227 0.028080 -0.003396 14.80965 4.18677 13.15569 0.005227 -0.028080 -0.003396 6.10749 8.39560 6.68818 -0.060027 -0.047708 0.000242 14.16699 1.15540 6.68818 -0.060027 0.047708 0.000242 6.33836 6.36553 10.33415 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0.015187 -0.014351 -0.011946 14.95897 9.14429 4.20222 0.015187 0.014351 -0.011946 5.49834 6.50264 9.84775 -0.019690 0.017782 0.003680 13.55784 3.04836 9.84775 -0.019690 -0.017782 0.003680 5.39588 7.98823 7.26318 0.028681 0.042344 -0.028342 13.45538 1.56277 7.26318 0.028681 -0.042344 -0.028342 6.89002 5.73147 9.81962 0.009920 0.024726 0.043675 14.94952 3.81953 9.81962 0.009920 -0.024726 0.043675 6.82592 8.71543 7.29979 0.024167 0.021250 0.039168 14.88542 0.83557 7.29979 0.024167 -0.021250 0.039168 9.36492 6.13643 12.04191 0.012141 -0.055430 0.021969 1.30542 3.41457 12.04191 0.012141 0.055430 0.021969 9.26014 8.36286 5.39277 0.009471 0.006869 -0.015519 1.20064 1.18814 5.39277 0.009471 -0.006869 -0.015519 9.30734 6.85156 5.88944 0.006070 -0.007241 0.078513 1.24784 2.69944 5.88944 0.006070 0.007241 0.078513 9.43865 7.69925 11.83365 0.034498 0.038219 0.002944 1.37915 1.85175 11.83365 0.034498 -0.038219 0.002944 7.16051 5.25397 6.97155 -0.004768 -0.038778 -0.011314 15.22001 4.29703 6.97155 -0.004768 0.038778 -0.011314 7.21407 9.11547 10.34215 0.004952 0.001571 -0.035945 15.27357 0.43553 10.34215 0.004952 -0.001571 -0.035945 6.70645 4.56386 5.62208 0.018252 0.030756 0.026486 14.76595 4.98714 5.62208 0.018252 -0.030756 0.026486 6.69492 0.40752 11.56912 -0.008029 -0.023778 -0.021713 14.75442 9.14348 11.56912 -0.008029 0.023778 -0.021713 ----------------------------------------------------------------------------------- total drift: 0.154837 -0.000000 -0.201731 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8269224663 eV energy without entropy= -647.8269224663 energy(sigma->0) = -647.82692247 d Force = 0.8224172E-02[ 0.588E-02, 0.106E-01] d Energy = 0.8422865E-02-0.199E-03 d Force =-0.4430397E+02[-0.442E+02,-0.444E+02] d Ewald =-0.4430396E+02-0.102E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3768589E-01 (-0.1687320E+01) number of electron 479.9999901 magnetization augmentation part 17.5185995 magnetization free energy = -0.640214789573E+03 energy without entropy= -0.640214789573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3528699E-01 (-0.3705831E-01) number of electron 479.9999901 magnetization augmentation part 17.5191208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9054 0.9054 free energy = -0.640250076561E+03 energy without entropy= -0.640250076561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1047596E-02 (-0.4755357E-03) number of electron 479.9999901 magnetization augmentation part 17.5196707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6244 1.0115 2.2373 free energy = -0.640249028965E+03 energy without entropy= -0.640249028965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1408645E-03 (-0.6327071E-03) number of electron 479.9999901 magnetization augmentation part 17.5200626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3560 2.3089 0.9646 0.7947 free energy = -0.640249169830E+03 energy without entropy= -0.640249169830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1656640E-04 (-0.1049805E-03) number of electron 479.9999901 magnetization augmentation part 17.5196455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3427 2.4672 1.0580 1.0580 0.7877 free energy = -0.640249186396E+03 energy without entropy= -0.640249186396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2013338E-04 (-0.3125861E-04) number of electron 479.9999901 magnetization augmentation part 17.5196455 magnetization free energy = -0.640249206530E+03 energy without entropy= -0.640249206530E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 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-------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 93739.07341 94807.31784************ 0.00000 0.00000 85.97347 Hartree101299.62525101646.11293-94207.59881 -0.00000 -0.00000 64.43825 E(xc) -2038.12452 -2033.10250 -2042.58512 0.00000 0.00000 0.28091 Local ************************192886.59957 0.00000 0.00000 -151.38076 n-local 79.34067 82.33029 76.54628 -0.00000 0.00000 -0.26798 augment -44.37477 -56.37175 -32.11605 -0.00000 0.00000 0.23672 Kinetic 8285.22535 8075.69031 8493.13966 -0.00000 -0.00000 -0.24556 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.49954 -8.58607 -8.25092 0.00000 0.00000 0.13121 ------------------------------------------------------------------------------------- Total -8.19322 -11.86027 -2.08887 0.00000 0.00000 -0.83375 in kB -3.27948 -4.74728 -0.83611 0.00000 0.00000 -0.33372 external pressure = -2.95 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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0.995E+01 -.692E+02 -.119E+03 -.108E+02 0.763E+02 0.121E+03 0.793E+00 -.703E+01 -.275E+01 0.123E-03 0.862E-03 -.737E-04 0.995E+01 0.692E+02 -.119E+03 -.108E+02 -.763E+02 0.121E+03 0.793E+00 0.703E+01 -.275E+01 0.123E-03 -.862E-03 -.737E-04 ----------------------------------------------------------------------------------------------- -.332E+02 -.845E-10 -.948E+02 -.178E-13 -.853E-13 0.298E-11 0.335E+02 0.000E+00 0.943E+02 -.967E-01 -.315E-12 0.332E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.00004 2.24691 3.96731 0.020170 0.011181 -0.014903 12.05954 7.30409 3.96731 0.020170 -0.011181 -0.014903 1.17814 7.08620 6.53181 0.017398 0.015984 -0.017321 9.23764 2.46480 6.53181 0.017398 -0.015984 -0.017321 1.42080 7.23758 10.72482 -0.005615 -0.007511 -0.010290 9.48030 2.31342 10.72482 -0.005615 0.007511 -0.010290 4.07322 2.42179 8.56367 -0.027988 -0.197404 0.088373 12.13272 7.12921 8.56367 -0.027988 0.197404 0.088373 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----------------------------------------------------------------------------------- total drift: 0.163974 -0.000000 -0.156692 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8300651327 eV energy without entropy= -647.8300651327 energy(sigma->0) = -647.83006513 d Force = 0.3267774E-02[-0.522E-02, 0.118E-01] d Energy = 0.3142666E-02 0.125E-03 d Force =-0.8828228E+02[-0.881E+02,-0.885E+02] d Ewald =-0.8828203E+02-0.250E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2217695E-03 (-0.1590783E+00) number of electron 479.9999898 magnetization augmentation part 17.5210741 magnetization free energy = -0.640248964627E+03 energy without entropy= -0.640248964627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3350334E-02 (-0.3514397E-02) number of electron 479.9999898 magnetization augmentation part 17.5215629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8814 0.8814 free energy = -0.640252314961E+03 energy without entropy= -0.640252314961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1007312E-03 (-0.4650802E-04) number of electron 479.9999898 magnetization augmentation part 17.5207213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5961 1.0111 2.1810 free energy = -0.640252214230E+03 energy without entropy= -0.640252214230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6744320E-04 (-0.7030446E-04) number of electron 479.9999898 magnetization 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0.00000 vdW -9.49697 -8.58860 -8.24881 0.00000 0.00000 0.13642 ------------------------------------------------------------------------------------- Total -8.05827 -11.92609 -2.20306 0.00000 0.00000 -0.60795 in kB -3.22547 -4.77363 -0.88181 0.00000 0.00000 -0.24334 external pressure = -2.96 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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15.21749 4.29361 6.97403 -0.038440 0.020018 -0.081298 7.21325 9.11641 10.34114 0.034264 -0.000147 -0.100279 15.27275 0.43459 10.34114 0.034264 0.000147 -0.100279 6.70433 4.56738 5.62655 0.007885 -0.071402 -0.042472 14.76383 4.98362 5.62655 0.007885 0.071402 -0.042472 6.69488 0.40627 11.56729 -0.011841 -0.013435 -0.015342 14.75438 9.14473 11.56729 -0.011841 0.013435 -0.015342 ----------------------------------------------------------------------------------- total drift: 0.127706 -0.000000 -0.225978 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8311993776 eV energy without entropy= -647.8311993776 energy(sigma->0) = -647.83119938 d Force = 0.4703362E-03[-0.664E-03, 0.160E-02] d Energy = 0.1134245E-02-0.664E-03 d Force = 0.2709792E+02[ 0.271E+02, 0.271E+02] d Ewald = 0.2709791E+02 0.974E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.7714312E-03 (-0.1068507E+00) number of electron 479.9999903 magnetization augmentation part 17.5202107 magnetization free energy = -0.640252985661E+03 energy without entropy= -0.640252985661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2234885E-02 (-0.2387168E-02) number of electron 479.9999903 magnetization augmentation part 17.5199248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8647 0.8647 free energy = -0.640255220546E+03 energy without entropy= -0.640255220546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9775425E-04 (-0.2899609E-04) number of electron 479.9999903 magnetization augmentation part 17.5199248 magnetization free energy = -0.640255122792E+03 energy without entropy= -0.640255122792E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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6.82642 8.71442 7.29684 -0.011114 0.009289 0.002313 14.88592 0.83658 7.29684 -0.011114 -0.009289 0.002313 9.36608 6.13211 12.03748 -0.034715 -0.031914 0.010788 1.30658 3.41889 12.03748 -0.034715 0.031914 0.010788 9.25848 8.36903 5.39312 -0.007120 -0.032798 -0.007179 1.19898 1.18197 5.39312 -0.007120 0.032798 -0.007179 9.30454 6.86356 5.91384 -0.022637 0.038547 0.065882 1.24504 2.68744 5.91384 -0.022637 -0.038547 0.065882 9.43760 7.69339 11.83257 0.006319 0.032625 -0.006091 1.37810 1.85761 11.83257 0.006319 -0.032625 -0.006091 7.15687 5.25839 6.97425 -0.025775 -0.021358 -0.052338 15.21637 4.29261 6.97425 -0.025775 0.021358 -0.052338 7.21324 9.11673 10.34006 0.020768 -0.003948 -0.072864 15.27274 0.43427 10.34006 0.020768 0.003948 -0.072864 6.70369 4.56803 5.62773 0.007084 -0.048538 -0.035265 14.76319 4.98297 5.62773 0.007084 0.048538 -0.035265 6.69478 0.40575 11.56657 -0.014976 0.007473 -0.006206 14.75428 9.14525 11.56657 -0.014976 -0.007473 -0.006206 ----------------------------------------------------------------------------------- total drift: 0.208177 -0.000000 -0.149846 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8354684330 eV energy without entropy= -647.8354684330 energy(sigma->0) = -647.83546843 d Force = 0.4471651E-02[ 0.346E-02, 0.548E-02] d Energy = 0.4269055E-02 0.203E-03 d Force =-0.1929009E+02[-0.193E+02,-0.193E+02] d Ewald =-0.1929008E+02-0.521E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004269 1 .order -0.004472 -0.005484 -0.003460 (g-gl).g = 0.377E-01 g.g = 0.322E-01 gl.gl = 0.661E-01 g(Force) = 0.322E-01 g(Stress)= 0.000E+00 ortho = 0.565E-02 gamma = 0.57093 trial = 0.15471 opt step = 0.41914 (harmonic = 0.41914) maximal distance =0.01775752 next E = -647.838628 (d E = -0.00743) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4570787E-02 (-0.3102859E+00) number of electron 479.9999911 magnetization augmentation part 17.5204944 magnetization free energy = -0.640250649759E+03 energy without entropy= -0.640250649759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.6224308E-02 (-0.6804966E-02) number of electron 479.9999911 magnetization augmentation part 17.5197338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9309 0.9309 free energy = -0.640256874068E+03 energy without entropy= -0.640256874068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1967248E-03 (-0.9795807E-04) number of electron 479.9999911 magnetization augmentation part 17.5204084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5968 1.0371 2.1565 free energy = -0.640256677343E+03 energy without entropy= -0.640256677343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2216205E-04 (-0.1093141E-03) number of electron 479.9999911 magnetization augmentation part 17.5210784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3633 2.3298 0.9652 0.7949 free energy = -0.640256699505E+03 energy without entropy= -0.640256699505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1029906E-04 (-0.1760756E-04) number of electron 479.9999911 magnetization augmentation part 17.5210784 magnetization free energy = -0.640256709804E+03 energy without entropy= -0.640256709804E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1642 2 -40.1642 3 -39.5046 4 -39.5046 5 -38.8217 6 -38.8217 7 -42.6174 8 -42.6174 9 -43.5507 10 -43.5507 11 -42.4661 12 -42.4661 13 -97.5117 14 -97.5117 15 -97.7709 16 -97.7709 17 -96.3088 18 -96.3088 19 -97.6888 20 -97.6888 21 -96.5094 22 -96.5094 23 -97.4428 24 -97.4428 25 -96.5297 26 -96.5297 27 -97.5798 28 -97.5798 29 -97.6474 30 -97.6474 31 -78.9857 32 -78.9857 33 -79.0067 34 -79.0067 35 -78.9737 36 -78.9737 37 -78.5423 38 -78.5423 39 -79.5802 40 -79.5802 41 -78.1527 42 -78.1527 43 -79.9230 44 -79.9230 45 -79.2062 46 -79.2062 47 -79.6088 48 -79.6088 49 -78.4518 50 -78.4518 51 -80.0563 52 -80.0563 53 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0.00000 292 3.6524 0.00000 293 3.6642 0.00000 294 3.6897 0.00000 295 3.7342 0.00000 296 3.7655 0.00000 297 3.8175 0.00000 298 3.8487 0.00000 299 3.8595 0.00000 300 3.8854 0.00000 301 3.9209 0.00000 302 3.9706 0.00000 303 4.0021 0.00000 304 4.0049 0.00000 305 4.0385 0.00000 306 4.0389 0.00000 307 4.0561 0.00000 308 4.1162 0.00000 309 4.1217 0.00000 310 4.1246 0.00000 311 4.1883 0.00000 312 4.1965 0.00000 313 4.2141 0.00000 314 4.2295 0.00000 315 4.2319 0.00000 316 4.2777 0.00000 317 4.3057 0.00000 318 4.3181 0.00000 319 4.3769 0.00000 320 4.3785 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.8860 2.00000 2 -32.8860 2.00000 3 -32.2205 2.00000 4 -32.2205 2.00000 5 -31.5402 2.00000 6 -31.5402 2.00000 7 -24.7121 2.00000 8 -24.7119 2.00000 9 -24.5767 2.00000 10 -24.5766 2.00000 11 -24.2783 2.00000 12 -24.2662 2.00000 13 -24.2376 2.00000 14 -24.2212 2.00000 15 -24.1945 2.00000 16 -24.1927 2.00000 17 -23.9463 2.00000 18 -23.9436 2.00000 19 -23.9017 2.00000 20 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4.29091 6.97463 -0.003594 0.023801 0.001887 7.21321 9.11726 10.33821 -0.002568 -0.010859 -0.025945 15.27271 0.43374 10.33821 -0.002568 0.010859 -0.025945 6.70258 4.56912 5.62974 0.005358 -0.007470 -0.021724 14.76208 4.98188 5.62974 0.005358 0.007470 -0.021724 6.69461 0.40486 11.56533 -0.019330 0.044509 0.009325 14.75411 9.14614 11.56533 -0.019330 -0.044509 0.009325 ----------------------------------------------------------------------------------- total drift: 0.146825 -0.000000 -0.052560 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8394539567 eV energy without entropy= -647.8394539567 energy(sigma->0) = -647.83945396 d Force = 0.3864956E-02[ 0.182E-02, 0.591E-02] d Energy = 0.3985524E-02-0.121E-03 d Force =-0.3291926E+02[-0.329E+02,-0.330E+02] d Ewald =-0.3291922E+02-0.360E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1878064E-02 (-0.6200255E-01) number of electron 479.9999913 magnetization augmentation part 17.5204711 magnetization free energy = -0.640254821441E+03 energy without entropy= -0.640254821441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1353608E-02 (-0.1456072E-02) number of electron 479.9999913 magnetization augmentation part 17.5201293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9036 0.9036 free energy = -0.640256175048E+03 energy without entropy= -0.640256175048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3995982E-04 (-0.1797878E-04) number of electron 479.9999913 magnetization augmentation part 17.5201293 magnetization free energy = -0.640256135089E+03 energy without entropy= -0.640256135089E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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0.005519 0.006532 6.78280 9.03058 11.21704 0.020723 -0.026268 -0.088869 14.84230 0.52042 11.21704 0.020723 0.026268 -0.088869 9.54496 6.29382 8.58403 -0.055805 -0.007482 0.006933 1.48546 3.25718 8.58403 -0.055805 0.007482 0.006933 9.52520 7.88374 8.57301 -0.014637 -0.001087 0.007639 1.46570 1.66726 8.57301 -0.014637 0.001087 0.007639 6.67175 3.11096 8.50975 0.005601 -0.008809 0.004592 14.73125 6.44004 8.50975 0.005601 0.008809 0.004592 6.69464 1.54263 8.61299 -0.004798 0.016990 -0.006064 14.75414 8.00837 8.61299 -0.004798 -0.016990 -0.006064 11.60403 5.26953 6.67934 0.033383 -0.026039 0.040274 3.54453 4.28147 6.67934 0.033383 0.026039 0.040274 11.68319 9.01961 10.44667 -0.029353 -0.045113 0.045608 3.62369 0.53139 10.44667 -0.029353 0.045113 0.045608 4.08668 5.07024 7.92500 -0.003631 0.009522 -0.015959 12.14618 4.48076 7.92500 -0.003631 -0.009522 -0.015959 3.96263 9.24401 9.15551 0.002972 0.042652 -0.038526 12.02213 0.30699 9.15551 0.002972 -0.042652 -0.038526 11.84461 5.61418 10.88368 -0.094547 -0.073600 0.096520 3.78511 3.93682 10.88368 -0.094547 0.073600 0.096520 11.62702 8.92140 6.32246 0.094377 -0.095491 0.082461 3.56752 0.62960 6.32246 0.094377 0.095491 0.082461 5.11836 3.08277 10.88731 -0.061161 -0.004489 -0.083439 13.17786 6.46823 10.88731 -0.061161 0.004489 -0.083439 5.07579 0.92318 6.63005 -0.024986 -0.044495 0.018130 13.13529 8.62782 6.63005 -0.024986 0.044495 0.018130 0.28548 0.91921 13.69103 0.035350 -0.008040 -0.011945 8.34498 8.63179 13.69103 0.035350 0.008040 -0.011945 0.37205 3.79944 3.79329 0.055911 0.055185 0.041863 8.43155 5.75156 3.79329 0.055911 -0.055185 0.041863 7.09205 5.24409 3.20834 0.067028 0.060628 0.083684 15.15155 4.30691 3.20834 0.067028 -0.060628 0.083684 6.91962 9.13408 14.04941 -0.029322 0.074305 0.012134 14.97912 0.41692 14.04941 -0.029322 -0.074305 0.012134 12.25857 3.39760 4.65705 0.003841 -0.057005 -0.019343 4.19907 6.15340 4.65705 0.003841 0.057005 -0.019343 12.26619 1.37739 12.57540 -0.018564 -0.006193 0.014815 4.20669 8.17361 12.57540 -0.018564 0.006193 0.014815 4.19189 6.59037 12.60635 -0.024418 0.016706 0.023753 12.25139 2.96063 12.60635 -0.024418 -0.016706 0.023753 4.15235 7.69929 4.41116 -0.041534 -0.008961 0.005654 12.21185 1.85171 4.41116 -0.041534 0.008961 0.005654 6.14728 5.29996 13.91828 -0.032234 -0.012056 0.002875 14.20678 4.25104 13.91828 -0.032234 0.012056 0.002875 7.48874 8.94049 3.18459 0.023539 -0.022063 -0.064028 15.54824 0.61051 3.18459 0.023539 0.022063 -0.064028 6.77486 4.45022 12.76308 0.004450 0.050479 -0.001702 14.83436 5.10078 12.76308 0.004450 -0.050479 -0.001702 6.90693 0.40971 4.19979 -0.020624 0.039112 0.046309 14.96643 9.14129 4.19979 -0.020624 -0.039112 0.046309 5.50097 6.50580 9.84487 -0.049413 0.026036 -0.006306 13.56047 3.04520 9.84487 -0.049413 -0.026036 -0.006306 5.39953 7.98583 7.25923 -0.057774 -0.003000 0.021810 13.45903 1.56517 7.25923 -0.057774 0.003000 0.021810 6.88933 5.73403 9.81959 0.051823 -0.013259 0.018951 14.94883 3.81697 9.81959 0.051823 0.013259 0.018951 6.82674 8.71399 7.29521 -0.042300 -0.003147 -0.028252 14.88624 0.83701 7.29521 -0.042300 0.003147 -0.028252 9.36649 6.12885 12.03495 -0.065589 -0.006711 -0.000722 1.30699 3.42215 12.03495 -0.065589 0.006711 -0.000722 9.25730 8.37231 5.39325 0.004493 -0.017314 -0.010625 1.19780 1.17869 5.39325 0.004493 0.017314 -0.010625 9.30284 6.87111 5.93001 -0.084976 0.117474 0.028175 1.24334 2.67989 5.93001 -0.084976 -0.117474 0.028175 9.43722 7.69037 11.83184 -0.028030 0.002898 -0.011963 1.37772 1.86063 11.83184 -0.028030 -0.002898 -0.011963 7.15408 5.26084 6.97480 0.005333 -0.024436 0.022986 15.21358 4.29016 6.97480 0.005333 0.024436 0.022986 7.21319 9.11750 10.33739 -0.013098 -0.013903 -0.004765 15.27269 0.43350 10.33739 -0.013098 0.013903 -0.004765 6.70209 4.56961 5.63063 0.004714 0.010930 -0.015802 14.76159 4.98139 5.63063 0.004714 -0.010930 -0.015802 6.69453 0.40447 11.56478 -0.021579 0.060502 0.016770 14.75403 9.14653 11.56478 -0.021579 -0.060502 0.016770 ----------------------------------------------------------------------------------- total drift: 0.176132 -0.000000 -0.040174 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8399243045 eV energy without entropy= -647.8399243045 energy(sigma->0) = -647.83992430 d Force = 0.4360115E-03[ 0.662E-04, 0.806E-03] d Energy = 0.4703478E-03-0.343E-04 d Force =-0.1458076E+02[-0.146E+02,-0.146E+02] d Ewald =-0.1458075E+02-0.391E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1406841E-02 (-0.1834470E+00) number of electron 479.9999915 magnetization augmentation part 17.5205936 magnetization free energy = -0.640257581889E+03 energy without entropy= -0.640257581889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3701109E-02 (-0.3996777E-02) number of electron 479.9999915 magnetization augmentation part 17.5198251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9185 0.9185 free energy = -0.640261282998E+03 energy without entropy= -0.640261282998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1134982E-03 (-0.5778726E-04) number of electron 479.9999915 magnetization augmentation part 17.5205512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6079 1.0245 2.1913 free energy = -0.640261169500E+03 energy without entropy= -0.640261169500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1905535E-04 (-0.6985320E-04) number of electron 479.9999915 magnetization augmentation part 17.5205512 magnetization free energy = -0.640261188555E+03 energy without entropy= -0.640261188555E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1632 2 -40.1632 3 -39.5084 4 -39.5084 5 -38.8242 6 -38.8242 7 -42.6241 8 -42.6241 9 -43.5577 10 -43.5577 11 -42.4691 12 -42.4691 13 -97.5122 14 -97.5122 15 -97.7749 16 -97.7749 17 -96.3152 18 -96.3152 19 -97.6823 20 -97.6823 21 -96.5158 22 -96.5158 23 -97.4467 24 -97.4467 25 -96.5340 26 -96.5340 27 -97.5868 28 -97.5868 29 -97.6504 30 -97.6504 31 -78.9957 32 -78.9957 33 -79.0120 34 -79.0120 35 -78.9704 36 -78.9704 37 -78.5537 38 -78.5537 39 -79.5853 40 -79.5853 41 -78.1543 42 -78.1543 43 -79.9144 44 -79.9144 45 -79.2057 46 -79.2057 47 -79.6045 48 -79.6045 49 -78.4591 50 -78.4591 51 -80.0660 52 -80.0660 53 -78.7142 54 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-42.1035 135 -42.8381 136 -42.8381 137 -41.7808 138 -41.7808 E-fermi : -3.6695 XC(G=0): -3.6658 alpha+bet : -2.6498 Fermi energy: -3.6695224126 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8850 2.00000 2 -32.8850 2.00000 3 -32.2242 2.00000 4 -32.2242 2.00000 5 -31.5429 2.00000 6 -31.5429 2.00000 7 -24.7194 2.00000 8 -24.7191 2.00000 9 -24.5711 2.00000 10 -24.5710 2.00000 11 -24.2855 2.00000 12 -24.2727 2.00000 13 -24.2424 2.00000 14 -24.2254 2.00000 15 -24.1882 2.00000 16 -24.1872 2.00000 17 -23.9532 2.00000 18 -23.9503 2.00000 19 -23.9062 2.00000 20 -23.9061 2.00000 21 -23.8909 2.00000 22 -23.8909 2.00000 23 -23.7003 2.00000 24 -23.6976 2.00000 25 -23.6354 2.00000 26 -23.6309 2.00000 27 -23.5299 2.00000 28 -23.5285 2.00000 29 -23.3938 2.00000 30 -23.3936 2.00000 31 -23.2946 2.00000 32 -23.2945 2.00000 33 -23.1433 2.00000 34 -23.1429 2.00000 35 -23.0745 2.00000 36 -23.0742 2.00000 37 -22.9823 2.00000 38 -22.9814 2.00000 39 -22.8464 2.00000 40 -22.8461 2.00000 41 -22.6893 2.00000 42 -22.6890 2.00000 43 -17.4159 2.00000 44 -17.4126 2.00000 45 -17.2903 2.00000 46 -17.2891 2.00000 47 -17.2839 2.00000 48 -17.2763 2.00000 49 -17.2007 2.00000 50 -17.1932 2.00000 51 -17.0989 2.00000 52 -17.0862 2.00000 53 -17.0481 2.00000 54 -17.0384 2.00000 55 -16.4143 2.00000 56 -16.4137 2.00000 57 -16.2908 2.00000 58 -16.2905 2.00000 59 -16.2282 2.00000 60 -16.2232 2.00000 61 -16.1356 2.00000 62 -16.1345 2.00000 63 -16.0870 2.00000 64 -16.0847 2.00000 65 -15.9240 2.00000 66 -15.9228 2.00000 67 -15.7082 2.00000 68 -15.7053 2.00000 69 -15.6833 2.00000 70 -15.6832 2.00000 71 -15.6620 2.00000 72 -15.6589 2.00000 73 -15.0212 2.00000 74 -15.0203 2.00000 75 -14.9949 2.00000 76 -14.9941 2.00000 77 -14.9557 2.00000 78 -14.9556 2.00000 79 -12.4192 2.00000 80 -12.4179 2.00000 81 -12.3670 2.00000 82 -12.3396 2.00000 83 -12.1590 2.00000 84 -12.1362 2.00000 85 -12.0828 2.00000 86 -12.0668 2.00000 87 -11.9888 2.00000 88 -11.9638 2.00000 89 -11.8035 2.00000 90 -11.7990 2.00000 91 -11.7420 2.00000 92 -11.7273 2.00000 93 -11.6712 2.00000 94 -11.6644 2.00000 95 -11.6332 2.00000 96 -11.6238 2.00000 97 -11.4893 2.00000 98 -11.4439 2.00000 99 -11.3934 2.00000 100 -11.3510 2.00000 101 -11.3250 2.00000 102 -11.3170 2.00000 103 -11.1636 2.00000 104 -11.1572 2.00000 105 -10.9989 2.00000 106 -10.9979 2.00000 107 -10.9806 2.00000 108 -10.9658 2.00000 109 -10.8607 2.00000 110 -10.7664 2.00000 111 -10.6076 2.00000 112 -10.5430 2.00000 113 -10.5103 2.00000 114 -10.5093 2.00000 115 -10.3285 2.00000 116 -10.2908 2.00000 117 -9.7667 2.00000 118 -9.7123 2.00000 119 -9.4100 2.00000 120 -9.3969 2.00000 121 -9.3529 2.00000 122 -9.3213 2.00000 123 -9.3182 2.00000 124 -9.2246 2.00000 125 -9.1148 2.00000 126 -9.1127 2.00000 127 -8.8615 2.00000 128 -8.8168 2.00000 129 -8.8039 2.00000 130 -8.7998 2.00000 131 -8.7633 2.00000 132 -8.6888 2.00000 133 -8.6592 2.00000 134 -8.5912 2.00000 135 -8.5660 2.00000 136 -8.5093 2.00000 137 -8.4616 2.00000 138 -8.4568 2.00000 139 -8.2957 2.00000 140 -8.2925 2.00000 141 -8.2306 2.00000 142 -8.1323 2.00000 143 -8.0829 2.00000 144 -7.9864 2.00000 145 -7.9318 2.00000 146 -7.9304 2.00000 147 -7.9178 2.00000 148 -7.9166 2.00000 149 -7.7823 2.00000 150 -7.6541 2.00000 151 -7.1159 2.00000 152 -7.1093 2.00000 153 -6.9296 2.00000 154 -6.9263 2.00000 155 -6.8160 2.00000 156 -6.7835 2.00000 157 -6.6979 2.00000 158 -6.6488 2.00000 159 -6.5506 2.00000 160 -6.5409 2.00000 161 -6.4430 2.00000 162 -6.4292 2.00000 163 -6.2802 2.00000 164 -6.2463 2.00000 165 -6.2418 2.00000 166 -6.2284 2.00000 167 -6.1466 2.00000 168 -6.1457 2.00000 169 -6.0559 2.00000 170 -6.0311 2.00000 171 -5.8985 2.00000 172 -5.8654 2.00000 173 -5.8358 2.00000 174 -5.7903 2.00000 175 -5.7199 2.00000 176 -5.6970 2.00000 177 -5.6823 2.00000 178 -5.6516 2.00000 179 -5.6231 2.00000 180 -5.6169 2.00000 181 -5.5790 2.00000 182 -5.5772 2.00000 183 -5.5390 2.00000 184 -5.5156 2.00000 185 -5.5141 2.00000 186 -5.5003 2.00000 187 -5.5000 2.00000 188 -5.4681 2.00000 189 -5.4655 2.00000 190 -5.4651 2.00000 191 -5.4255 2.00000 192 -5.4093 2.00000 193 -5.4022 2.00000 194 -5.3881 2.00000 195 -5.3791 2.00000 196 -5.3626 2.00000 197 -5.3508 2.00000 198 -5.3332 2.00000 199 -5.3324 2.00000 200 -5.3111 2.00000 201 -5.2882 2.00000 202 -5.2881 2.00000 203 -5.2671 2.00000 204 -5.2603 2.00000 205 -5.2489 2.00000 206 -5.2372 2.00000 207 -5.2233 2.00000 208 -5.2128 2.00000 209 -5.1847 2.00000 210 -5.1715 2.00000 211 -5.1654 2.00000 212 -5.1536 2.00000 213 -5.1438 2.00000 214 -5.1314 2.00000 215 -5.1228 2.00000 216 -5.1206 2.00000 217 -5.0667 2.00000 218 -5.0635 2.00000 219 -5.0252 2.00000 220 -5.0134 2.00000 221 -4.9753 2.00000 222 -4.9690 2.00000 223 -4.4537 2.00000 224 -4.4433 2.00000 225 -4.4414 2.00000 226 -4.4094 2.00000 227 -4.3293 2.00000 228 -4.2530 2.00000 229 -4.2345 2.00000 230 -4.2246 2.00000 231 -4.1882 2.00000 232 -4.1786 2.00000 233 -4.1547 2.00000 234 -4.1516 2.00000 235 -4.1320 2.00000 236 -4.0591 2.00000 237 -3.9919 2.00000 238 -3.9657 2.00000 239 -3.9371 2.00000 240 -3.9363 2.00000 241 -0.1653 0.00000 242 0.4721 0.00000 243 0.7348 0.00000 244 0.8385 0.00000 245 1.3025 0.00000 246 1.4721 0.00000 247 1.4804 0.00000 248 1.6208 0.00000 249 1.7273 0.00000 250 1.7487 0.00000 251 1.8129 0.00000 252 2.0460 0.00000 253 2.0865 0.00000 254 2.1624 0.00000 255 2.1960 0.00000 256 2.2286 0.00000 257 2.2628 0.00000 258 2.3801 0.00000 259 2.3962 0.00000 260 2.4913 0.00000 261 2.5301 0.00000 262 2.6077 0.00000 263 2.6124 0.00000 264 2.6589 0.00000 265 2.7064 0.00000 266 2.7692 0.00000 267 2.7840 0.00000 268 2.8164 0.00000 269 2.9129 0.00000 270 2.9573 0.00000 271 3.0030 0.00000 272 3.0214 0.00000 273 3.0642 0.00000 274 3.1087 0.00000 275 3.1116 0.00000 276 3.1235 0.00000 277 3.1635 0.00000 278 3.1945 0.00000 279 3.2561 0.00000 280 3.2786 0.00000 281 3.2900 0.00000 282 3.3316 0.00000 283 3.4096 0.00000 284 3.4153 0.00000 285 3.4224 0.00000 286 3.4374 0.00000 287 3.4566 0.00000 288 3.4625 0.00000 289 3.5133 0.00000 290 3.5575 0.00000 291 3.5981 0.00000 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2.24706 3.97123 0.013469 0.005271 -0.006660 12.05868 7.30394 3.97123 0.013469 -0.005271 -0.006660 1.17451 7.08366 6.53160 0.016560 0.017061 -0.017141 9.23401 2.46734 6.53160 0.016560 -0.017061 -0.017141 1.41839 7.23922 10.72435 0.002633 -0.011868 -0.017487 9.47789 2.31178 10.72435 0.002633 0.011868 -0.017487 4.07354 2.41599 8.56497 -0.026928 -0.139181 0.075603 12.13304 7.13501 8.56497 -0.026928 0.139181 0.075603 6.72188 7.23773 5.08980 0.016479 -0.052206 -0.022244 14.78138 2.31327 5.08980 0.016479 0.052206 -0.022244 6.79210 7.19901 12.15900 0.019336 -0.055412 -0.042380 14.85160 2.35199 12.15900 0.019336 0.055412 -0.042380 11.90664 2.36135 8.39255 -0.019396 0.011140 0.004645 3.84714 7.18965 8.39255 -0.019396 -0.011140 0.004645 2.52315 9.21112 4.66048 -0.012045 -0.034372 -0.007616 10.58265 0.33988 4.66048 -0.012045 0.034372 -0.007616 2.76475 5.01139 12.29769 0.029355 0.017866 -0.008441 10.82425 4.53961 12.29769 0.029355 -0.017866 -0.008441 2.43007 4.66885 4.83512 0.035221 0.029000 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0.028794 0.000069 4.18089 1.31468 6.68802 -0.054083 -0.039513 -0.118635 12.24039 8.23632 6.68802 -0.054083 0.039513 -0.118635 4.38111 3.40000 10.29287 0.089826 -0.028119 0.001277 12.44061 6.15100 10.29287 0.089826 0.028119 0.001277 7.56141 6.06370 3.46544 -0.075364 0.018440 -0.081841 15.62091 3.48730 3.46544 -0.075364 -0.018440 -0.081841 7.43570 8.33004 13.86980 -0.054453 -0.088203 0.069507 15.49520 1.22096 13.86980 -0.054453 0.088203 0.069507 4.77209 6.93233 4.45653 0.030385 0.012009 -0.006443 12.83159 2.61867 4.45653 0.030385 -0.012009 -0.006443 4.78950 7.38380 12.68517 0.039789 -0.027459 -0.008476 12.84900 2.16720 12.68517 0.039789 0.027459 -0.008476 6.84971 9.01415 3.91216 0.026316 -0.008371 -0.023135 14.90921 0.53685 3.91216 0.026316 0.008371 -0.023135 6.74183 5.36694 13.15580 -0.013274 -0.024586 -0.017213 14.80133 4.18406 13.15580 -0.013274 0.024586 -0.017213 6.10483 8.39602 6.68207 0.061553 0.032464 0.020158 14.16433 1.15498 6.68207 0.061553 -0.032464 0.020158 6.33803 6.36743 10.33389 -0.024709 -0.008389 0.002547 14.39753 3.18357 10.33389 -0.024709 0.008389 0.002547 8.71685 7.55829 5.54817 0.024511 -0.071047 0.018063 0.65735 1.99271 5.54817 0.024511 0.071047 0.018063 8.81465 6.91557 11.78875 0.091247 0.006826 -0.013969 0.75515 2.63543 11.78875 0.091247 -0.006826 -0.013969 6.74189 5.44461 6.09085 -0.038680 -0.047875 -0.044770 14.80139 4.10639 6.09085 -0.038680 0.047875 -0.044770 6.78214 9.03042 11.21544 0.019782 -0.007402 -0.083868 14.84164 0.52058 11.21544 0.019782 0.007402 -0.083868 9.54506 6.29374 8.58511 -0.044344 0.001044 0.002692 1.48556 3.25726 8.58511 -0.044344 -0.001044 0.002692 9.52563 7.88383 8.57330 -0.000490 -0.018268 0.001329 1.46613 1.66717 8.57330 -0.000490 0.018268 0.001329 6.67103 3.11084 8.51065 0.004971 -0.015432 0.003920 14.73053 6.44016 8.51065 0.004971 0.015432 0.003920 6.69392 1.54194 8.61289 0.003747 0.015760 -0.004182 14.75342 8.00906 8.61289 0.003747 -0.015760 -0.004182 11.60396 5.26913 6.67917 0.027995 -0.025645 0.028702 3.54446 4.28187 6.67917 0.027995 0.025645 0.028702 11.68200 9.02018 10.44762 -0.028901 -0.045785 0.047301 3.62250 0.53082 10.44762 -0.028901 0.045785 0.047301 4.08701 5.06926 7.92453 -0.001041 0.021443 -0.008112 12.14651 4.48174 7.92453 -0.001041 -0.021443 -0.008112 3.96249 9.24430 9.15606 0.003094 0.036721 -0.039078 12.02199 0.30670 9.15606 0.003094 -0.036721 -0.039078 11.84424 5.61344 10.88259 -0.069258 -0.055177 0.082933 3.78474 3.93756 10.88259 -0.069258 0.055177 0.082933 11.62374 8.92413 6.32435 0.068760 -0.061104 0.064206 3.56424 0.62687 6.32435 0.068760 0.061104 0.064206 5.11863 3.08267 10.88672 -0.043101 -0.009874 -0.062807 13.17813 6.46833 10.88672 -0.043101 0.009874 -0.062807 5.07260 0.91578 6.63294 -0.021990 -0.050457 0.014026 13.13210 8.63522 6.63294 -0.021990 0.050457 0.014026 0.28844 0.91735 13.68686 0.070187 -0.027531 -0.017478 8.34794 8.63365 13.68686 0.070187 0.027531 -0.017478 0.37688 3.79520 3.79619 0.051702 0.050653 0.038249 8.43638 5.75580 3.79619 0.051702 -0.050653 0.038249 7.10062 5.23699 3.21443 0.059865 0.054496 0.080368 15.16012 4.31401 3.21443 0.059865 -0.054496 0.080368 6.92284 9.13750 14.04724 -0.009690 0.059240 0.006174 14.98234 0.41350 14.04724 -0.009690 -0.059240 0.006174 12.25824 3.39673 4.65535 -0.002799 -0.046659 -0.017072 4.19874 6.15427 4.65535 -0.002799 0.046659 -0.017072 12.26637 1.37701 12.57581 -0.021486 -0.018935 0.013422 4.20687 8.17399 12.57581 -0.021486 0.018935 0.013422 4.19202 6.59139 12.60553 -0.015740 0.021127 0.023805 12.25152 2.95961 12.60553 -0.015740 -0.021127 0.023805 4.15199 7.70068 4.41125 -0.026908 -0.028285 0.006827 12.21149 1.85032 4.41125 -0.026908 0.028285 0.006827 6.14195 5.30010 13.91540 -0.043143 -0.013029 0.015295 14.20145 4.25090 13.91540 -0.043143 0.013029 0.015295 7.49044 8.94274 3.18441 -0.001018 -0.024759 -0.036861 15.54994 0.60826 3.18441 -0.001018 0.024759 -0.036861 6.77488 4.45079 12.76320 0.004744 0.052997 -0.000752 14.83438 5.10021 12.76320 0.004744 -0.052997 -0.000752 6.90826 0.41059 4.19974 -0.023918 0.048184 0.055744 14.96776 9.14041 4.19974 -0.023918 -0.048184 0.055744 5.50089 6.50681 9.84422 -0.044996 0.023872 -0.006079 13.56039 3.04419 9.84422 -0.044996 -0.023872 -0.006079 5.39976 7.98545 7.25853 -0.051096 -0.000816 0.017142 13.45926 1.56555 7.25853 -0.051096 0.000816 0.017142 6.88990 5.73438 9.81986 0.035209 0.003226 0.029979 14.94940 3.81662 9.81986 0.035209 -0.003226 0.029979 6.82653 8.71373 7.29407 -0.021667 0.004869 -0.011601 14.88603 0.83727 7.29407 -0.021667 -0.004869 -0.011601 9.36610 6.12702 12.03358 -0.058389 -0.011755 0.001105 1.30660 3.42398 12.03358 -0.058389 0.011755 0.001105 9.25670 8.37393 5.39322 0.005060 -0.019758 -0.009627 1.19720 1.17707 5.39322 0.005060 0.019758 -0.009627 9.30112 6.87629 5.93903 -0.064748 0.099365 0.043298 1.24162 2.67471 5.93903 -0.064748 -0.099365 0.043298 9.43676 7.68877 11.83134 -0.024015 0.002365 -0.011924 1.37726 1.86223 11.83134 -0.024015 -0.002365 -0.011924 7.15263 5.26194 6.97532 0.019379 -0.024800 0.055726 15.21213 4.28906 6.97532 0.019379 0.024800 0.055726 7.21305 9.11779 10.33590 -0.015603 -0.014323 0.001605 15.27255 0.43321 10.33590 -0.015603 0.014323 0.001605 6.70127 4.57057 5.63205 0.003764 0.040000 -0.005469 14.76077 4.98043 5.63205 0.003764 -0.040000 -0.005469 6.69420 0.40434 11.56397 -0.018484 0.049867 0.011786 14.75370 9.14666 11.56397 -0.018484 -0.049867 0.011786 ----------------------------------------------------------------------------------- total drift: 0.051152 -0.000000 -0.034251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8468862986 eV energy without entropy= -647.8468862986 energy(sigma->0) = -647.84688630 d Force = 0.6533622E-02[ 0.571E-02, 0.736E-02] d Energy = 0.6961994E-02-0.428E-03 d Force =-0.2319072E+02[-0.232E+02,-0.232E+02] d Ewald =-0.2319073E+02 0.952E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006962 1 .order -0.006534 -0.007362 -0.005705 (g-gl).g = 0.343E-01 g.g = 0.373E-01 gl.gl = 0.322E-01 g(Force) = 0.373E-01 g(Stress)= 0.000E+00 ortho = 0.564E-03 gamma = 1.06465 trial = 0.19410 opt step = 0.77641 (harmonic = 0.86256) maximal distance =0.03607529 next E = -647.856282 (d E = -0.01636) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2572644E-01 (-0.1672048E+01) number of electron 479.9999910 magnetization augmentation part 17.5199495 magnetization free energy = -0.640235443055E+03 energy without entropy= -0.640235443055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3487550E-01 (-0.3704524E-01) number of electron 479.9999910 magnetization augmentation part 17.5190401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8972 0.8972 free energy = -0.640270318553E+03 energy without entropy= -0.640270318553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1233195E-02 (-0.4866350E-03) number of electron 479.9999910 magnetization augmentation part 17.5201580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6191 1.0181 2.2202 free energy = -0.640269085357E+03 energy without entropy= -0.640269085357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4199436E-04 (-0.6804637E-03) number of electron 479.9999910 magnetization augmentation part 17.5216476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 2.3199 0.9897 0.6984 free energy = -0.640269043363E+03 energy without entropy= -0.640269043363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4065027E-04 (-0.1148139E-03) number of electron 479.9999910 magnetization augmentation part 17.5211826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3156 2.4536 1.0108 1.0108 0.7874 free energy = -0.640269084013E+03 energy without entropy= -0.640269084013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.3237164E-05 (-0.3272520E-04) number of electron 479.9999910 magnetization augmentation part 17.5211826 magnetization free energy = -0.640269087251E+03 energy without entropy= -0.640269087251E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1572 2 -40.1572 3 -39.5131 4 -39.5131 5 -38.8313 6 -38.8313 7 -42.6407 8 -42.6407 9 -43.5693 10 -43.5693 11 -42.4783 12 -42.4783 13 -97.5148 14 -97.5148 15 -97.7767 16 -97.7767 17 -96.3340 18 -96.3340 19 -97.6648 20 -97.6648 21 -96.5325 22 -96.5325 23 -97.4516 24 -97.4516 25 -96.5421 26 -96.5421 27 -97.5983 28 -97.5983 29 -97.6578 30 -97.6578 31 -79.0252 32 -79.0252 33 -79.0252 34 -79.0252 35 -78.9600 36 -78.9600 37 -78.5815 38 -78.5815 39 -79.5881 40 -79.5881 41 -78.1583 42 -78.1583 43 -79.8828 44 -79.8828 45 -79.1907 46 -79.1907 47 -79.5928 48 -79.5928 49 -78.4770 50 -78.4770 51 -80.0760 52 -80.0760 53 -78.7215 54 -78.7215 55 -79.4587 56 -79.4587 57 -78.6895 58 -78.6895 59 -79.6637 60 -79.6637 61 -78.3204 62 -78.3204 63 -79.3314 64 -79.3314 65 -78.4624 66 -78.4624 67 -42.4539 68 -42.4539 69 -42.3957 70 -42.3957 71 -42.5298 72 -42.5298 73 -42.5618 74 -42.5618 75 -42.5199 76 -42.5199 77 -41.6936 78 -41.6936 79 -42.4478 80 -42.4478 81 -42.2347 82 -42.2347 83 -41.3147 84 -41.3147 85 -42.9965 86 -42.9965 87 -41.4096 88 -41.4096 89 -43.3053 90 -43.3053 91 -42.8225 92 -42.8225 93 -43.3026 94 -43.3026 95 -43.6079 96 -43.6079 97 -43.0631 98 -43.0631 99 -43.0470 100 -43.0470 101 -41.9134 102 -41.9134 103 -41.7006 104 -41.7006 105 -42.9653 106 -42.9653 107 -42.7666 108 -42.7666 109 -43.9755 110 -43.9755 111 -41.8104 112 -41.8104 113 -43.2966 114 -43.2966 115 -42.3274 116 -42.3274 117 -42.5911 118 -42.5911 119 -42.1731 120 -42.1731 121 -42.6812 122 -42.6812 123 -41.6058 124 -41.6058 125 -43.0075 126 -43.0075 127 -43.3391 128 -43.3391 129 -41.6743 130 -41.6743 131 -42.6730 132 -42.6730 133 -42.1009 134 -42.1009 135 -42.8181 136 -42.8181 137 -41.7783 138 -41.7783 E-fermi : -3.6863 XC(G=0): -3.6672 alpha+bet : -2.6498 Fermi energy: -3.6863070124 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8788 2.00000 2 -32.8788 2.00000 3 -32.2288 2.00000 4 -32.2288 2.00000 5 -31.5502 2.00000 6 -31.5502 2.00000 7 -24.7205 2.00000 8 -24.7201 2.00000 9 -24.5474 2.00000 10 -24.5472 2.00000 11 -24.3033 2.00000 12 -24.2926 2.00000 13 -24.2524 2.00000 14 -24.2376 2.00000 15 -24.1757 2.00000 16 -24.1750 2.00000 17 -23.9719 2.00000 18 -23.9688 2.00000 19 -23.9041 2.00000 20 -23.9040 2.00000 21 -23.8983 2.00000 22 -23.8982 2.00000 23 -23.7089 2.00000 24 -23.7061 2.00000 25 -23.6461 2.00000 26 -23.6415 2.00000 27 -23.5356 2.00000 28 -23.5343 2.00000 29 -23.3988 2.00000 30 -23.3986 2.00000 31 -23.2949 2.00000 32 -23.2948 2.00000 33 -23.1709 2.00000 34 -23.1706 2.00000 35 -23.0745 2.00000 36 -23.0743 2.00000 37 -22.9995 2.00000 38 -22.9985 2.00000 39 -22.8662 2.00000 40 -22.8658 2.00000 41 -22.6912 2.00000 42 -22.6909 2.00000 43 -17.4174 2.00000 44 -17.4139 2.00000 45 -17.2963 2.00000 46 -17.2946 2.00000 47 -17.2734 2.00000 48 -17.2646 2.00000 49 -17.2101 2.00000 50 -17.2040 2.00000 51 -17.1006 2.00000 52 -17.0886 2.00000 53 -17.0516 2.00000 54 -17.0417 2.00000 55 -16.4085 2.00000 56 -16.4079 2.00000 57 -16.2839 2.00000 58 -16.2837 2.00000 59 -16.2232 2.00000 60 -16.2182 2.00000 61 -16.1448 2.00000 62 -16.1434 2.00000 63 -16.1035 2.00000 64 -16.1008 2.00000 65 -15.9432 2.00000 66 -15.9418 2.00000 67 -15.7122 2.00000 68 -15.7091 2.00000 69 -15.6879 2.00000 70 -15.6877 2.00000 71 -15.6670 2.00000 72 -15.6638 2.00000 73 -15.0290 2.00000 74 -15.0281 2.00000 75 -15.0019 2.00000 76 -15.0012 2.00000 77 -14.9637 2.00000 78 -14.9635 2.00000 79 -12.4089 2.00000 80 -12.4067 2.00000 81 -12.3500 2.00000 82 -12.3243 2.00000 83 -12.1472 2.00000 84 -12.1289 2.00000 85 -12.1074 2.00000 86 -12.0949 2.00000 87 -11.9810 2.00000 88 -11.9539 2.00000 89 -11.8192 2.00000 90 -11.8166 2.00000 91 -11.7386 2.00000 92 -11.7243 2.00000 93 -11.6871 2.00000 94 -11.6802 2.00000 95 -11.6434 2.00000 96 -11.6331 2.00000 97 -11.4866 2.00000 98 -11.4388 2.00000 99 -11.4030 2.00000 100 -11.3560 2.00000 101 -11.3272 2.00000 102 -11.3193 2.00000 103 -11.1725 2.00000 104 -11.1661 2.00000 105 -11.0212 2.00000 106 -11.0204 2.00000 107 -10.9902 2.00000 108 -10.9740 2.00000 109 -10.8716 2.00000 110 -10.7722 2.00000 111 -10.6303 2.00000 112 -10.5612 2.00000 113 -10.5271 2.00000 114 -10.5261 2.00000 115 -10.3316 2.00000 116 -10.2940 2.00000 117 -9.7701 2.00000 118 -9.7146 2.00000 119 -9.4210 2.00000 120 -9.4127 2.00000 121 -9.3573 2.00000 122 -9.3270 2.00000 123 -9.3221 2.00000 124 -9.2264 2.00000 125 -9.1046 2.00000 126 -9.1043 2.00000 127 -8.8666 2.00000 128 -8.8292 2.00000 129 -8.8121 2.00000 130 -8.8071 2.00000 131 -8.7738 2.00000 132 -8.6920 2.00000 133 -8.6656 2.00000 134 -8.6014 2.00000 135 -8.5747 2.00000 136 -8.5222 2.00000 137 -8.4573 2.00000 138 -8.4518 2.00000 139 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-.348E+01 -.560E+00 0.713E+01 0.740E-04 0.185E-03 -.800E-03 -.313E+02 0.795E+01 0.762E+01 0.348E+02 -.852E+01 -.147E+02 -.348E+01 0.560E+00 0.713E+01 0.740E-04 -.185E-03 -.800E-03 0.589E+01 0.684E+02 0.110E+03 -.628E+01 -.752E+02 -.114E+03 0.385E+00 0.686E+01 0.369E+01 0.116E-03 -.187E-02 0.235E-02 0.589E+01 -.684E+02 0.110E+03 -.628E+01 0.752E+02 -.114E+03 0.385E+00 -.686E+01 0.369E+01 0.116E-03 0.187E-02 0.235E-02 0.992E+01 -.694E+02 -.119E+03 -.107E+02 0.765E+02 0.122E+03 0.777E+00 -.706E+01 -.278E+01 -.178E-03 0.713E-03 -.152E-02 0.992E+01 0.694E+02 -.119E+03 -.107E+02 -.765E+02 0.122E+03 0.777E+00 0.706E+01 -.278E+01 -.178E-03 -.713E-03 -.152E-02 ----------------------------------------------------------------------------------------------- -.346E+02 -.236E-10 -.103E+03 -.433E-12 -.142E-13 0.136E-11 0.346E+02 0.000E+00 0.102E+03 0.141E-01 -.328E-12 0.396E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.99822 2.24722 3.97582 0.003417 -0.001466 -0.001050 12.05772 7.30378 3.97582 0.003417 0.001466 -0.001050 1.17042 7.08082 6.53125 0.019066 0.014127 -0.015761 9.22992 2.47018 6.53125 0.019066 -0.014127 -0.015761 1.41570 7.24098 10.72364 0.008582 -0.015117 -0.017615 9.47520 2.31002 10.72364 0.008582 0.015117 -0.017615 4.07361 2.40847 8.56695 -0.019469 -0.064469 0.039913 12.13311 7.14253 8.56695 -0.019469 0.064469 0.039913 6.72144 7.23664 5.08597 0.028175 -0.048726 -0.017295 14.78094 2.31436 5.08597 0.028175 0.048726 -0.017295 6.79304 7.19958 12.15643 0.019250 -0.044032 -0.028122 14.85254 2.35142 12.15643 0.019250 0.044032 -0.028122 11.90727 2.36278 8.39223 -0.017770 -0.000893 0.003881 3.84777 7.18822 8.39223 -0.017770 0.000893 0.003881 2.51800 9.20774 4.66207 -0.018493 -0.037013 -0.016394 10.57750 0.34326 4.66207 -0.018493 0.037013 -0.016394 2.76597 5.01415 12.29125 0.032978 0.019702 -0.008242 10.82547 4.53685 12.29125 0.032978 -0.019702 -0.008242 2.43610 4.67330 4.83429 0.032894 0.031494 0.012107 10.49560 4.87770 4.83429 0.032894 -0.031494 0.012107 2.57809 0.14458 12.22075 0.000274 -0.008377 0.031941 10.63759 9.40642 12.22075 0.000274 0.008377 0.031941 6.90823 2.68965 4.36607 0.026192 0.018136 -0.009315 14.96773 6.86135 4.36607 0.026192 -0.018136 -0.009315 6.69929 2.44562 12.07064 0.016248 -0.008302 0.032176 14.75879 7.10538 12.07064 0.016248 0.008302 0.032176 0.22594 9.44712 8.50312 0.012721 0.010493 -0.013936 8.28544 0.10388 8.50312 0.012721 -0.010493 -0.013936 0.17429 4.96648 8.63465 0.012541 0.038738 0.024472 8.23379 4.58452 8.63465 0.012541 -0.038738 0.024472 2.01683 2.45909 8.34994 -0.045927 -0.029793 -0.029348 10.07633 7.09191 8.34994 -0.045927 0.029793 -0.029348 6.14137 2.30031 8.30982 -0.017868 0.014057 -0.023833 14.20087 7.25069 8.30982 -0.017868 -0.014057 -0.023833 4.08698 4.17839 7.49595 -0.008384 -0.058114 -0.047203 12.14648 5.37261 7.49595 -0.008384 0.058114 -0.047203 3.99309 0.60461 9.52856 0.012002 -0.037932 0.005263 12.05259 8.94639 9.52856 0.012002 0.037932 0.005263 4.17444 1.29954 6.69096 0.037262 0.108506 -0.020872 12.23394 8.25146 6.69096 0.037262 -0.108506 -0.020872 4.38379 3.39870 10.29227 -0.050371 0.043466 -0.033751 12.44329 6.15230 10.29227 -0.050371 -0.043466 -0.033751 7.57033 6.05626 3.46771 -0.039942 0.011632 -0.033850 15.62983 3.49474 3.46771 -0.039942 -0.011632 -0.033850 7.44658 8.34033 13.86127 -0.191286 -0.099932 0.065931 15.50608 1.21067 13.86127 -0.191286 0.099932 0.065931 4.77156 6.93472 4.45517 0.020470 0.112115 -0.008150 12.83106 2.61628 4.45517 0.020470 -0.112115 -0.008150 4.79126 7.38662 12.68350 0.025057 -0.065214 -0.005361 12.85076 2.16438 12.68350 0.025057 0.065214 -0.005361 6.85426 9.01681 3.91472 0.113139 -0.021872 -0.142022 14.91376 0.53419 3.91472 0.113139 0.021872 -0.142022 6.73632 5.36828 13.15674 0.016880 -0.016796 -0.053026 14.79582 4.18272 13.15674 0.016880 0.016796 -0.053026 6.10539 8.39709 6.67985 -0.020916 0.005106 -0.004378 14.16489 1.15391 6.67985 -0.020916 -0.005106 -0.004378 6.33637 6.36868 10.33440 0.016877 -0.065361 -0.043723 14.39587 3.18232 10.33440 0.016877 0.065361 -0.043723 8.71815 7.56055 5.54788 -0.031632 -0.020916 -0.014353 0.65865 1.99045 5.54788 -0.031632 0.020916 -0.014353 8.81469 6.90994 11.78380 0.071385 0.013846 -0.027021 0.75519 2.64106 11.78380 0.071385 -0.013846 -0.027021 6.73601 5.44972 6.09631 -0.081922 -0.147656 -0.163753 14.79551 4.10128 6.09631 -0.081922 0.147656 -0.163753 6.78017 9.02993 11.21067 0.021325 0.032599 -0.095020 14.83967 0.52107 11.21067 0.021325 -0.032599 -0.095020 9.54537 6.29349 8.58838 -0.008369 0.031900 -0.013229 1.48587 3.25751 8.58838 -0.008369 -0.031900 -0.013229 9.52692 7.88410 8.57416 0.041823 -0.072262 -0.019699 1.46742 1.66690 8.57416 0.041823 0.072262 -0.019699 6.66885 3.11046 8.51336 0.000354 -0.036897 0.001206 14.72835 6.44054 8.51336 0.000354 0.036897 0.001206 6.69176 1.53988 8.61261 0.026469 0.013189 0.001216 14.75126 8.01112 8.61261 0.026469 -0.013189 0.001216 11.60375 5.26794 6.67867 0.008837 -0.024166 -0.006472 3.54425 4.28306 6.67867 0.008837 0.024166 -0.006472 11.67843 9.02189 10.45047 -0.029266 -0.047623 0.050811 3.61893 0.52911 10.45047 -0.029266 0.047623 0.050811 4.08798 5.06633 7.92313 0.004432 0.057505 0.015905 12.14748 4.48467 7.92313 0.004432 -0.057505 0.015905 3.96207 9.24515 9.15771 0.001125 0.018516 -0.040590 12.02157 0.30585 9.15771 0.001125 -0.018516 -0.040590 11.84315 5.61122 10.87931 0.004955 -0.000296 0.042978 3.78365 3.93978 10.87931 0.004955 0.000296 0.042978 11.61390 8.93230 6.33004 -0.013212 0.045650 0.007203 3.55440 0.61870 6.33004 -0.013212 -0.045650 0.007203 5.11945 3.08236 10.88498 0.010604 -0.026732 0.001528 13.17895 6.46864 10.88498 0.010604 0.026732 0.001528 5.06304 0.89360 6.64161 -0.010459 -0.070717 -0.000774 13.12254 8.65740 6.64161 -0.010459 0.070717 -0.000774 0.29731 0.91178 13.67433 0.178317 -0.090933 -0.035171 8.35681 8.63922 13.67433 0.178317 0.090933 -0.035171 0.39139 3.78246 3.80488 0.022795 0.040805 0.021714 8.45089 5.76854 3.80488 0.022795 -0.040805 0.021714 7.12632 5.21567 3.23269 0.037233 0.041400 0.071723 15.18582 4.33533 3.23269 0.037233 -0.041400 0.071723 6.93250 9.14776 14.04073 0.041194 0.027295 -0.008658 14.99200 0.40324 14.04073 0.041194 -0.027295 -0.008658 12.25728 3.39410 4.65026 -0.026758 -0.013679 -0.008772 4.19778 6.15690 4.65026 -0.026758 0.013679 -0.008772 12.26692 1.37589 12.57706 -0.030423 -0.054779 0.010090 4.20742 8.17511 12.57706 -0.030423 0.054779 0.010090 4.19239 6.59445 12.60309 0.008396 0.034407 0.024332 12.25189 2.95655 12.60309 0.008396 -0.034407 0.024332 4.15093 7.70485 4.41150 0.013506 -0.085487 0.010770 12.21043 1.84615 4.41150 0.013506 0.085487 0.010770 6.12597 5.30051 13.90677 -0.071426 -0.016259 0.049900 14.18547 4.25049 13.90677 -0.071426 0.016259 0.049900 7.49554 8.94950 3.18387 -0.075726 -0.033687 0.043781 15.55504 0.60150 3.18387 -0.075726 0.033687 0.043781 6.77492 4.45252 12.76355 0.002123 0.057953 0.002418 14.83442 5.09848 12.76355 0.002123 -0.057953 0.002418 6.91226 0.41323 4.19959 -0.036034 0.073765 0.083770 14.97176 9.13777 4.19959 -0.036034 -0.073765 0.083770 5.50063 6.50984 9.84227 -0.034236 0.017466 -0.004162 13.56013 3.04116 9.84227 -0.034236 -0.017466 -0.004162 5.40046 7.98433 7.25643 -0.030355 0.008044 0.000873 13.45996 1.56667 7.25643 -0.030355 -0.008044 0.000873 6.89163 5.73542 9.82066 -0.017001 0.051565 0.062735 14.95113 3.81558 9.82066 -0.017001 -0.051565 0.062735 6.82587 8.71294 7.29064 0.037296 0.029199 0.036295 14.88537 0.83806 7.29064 0.037296 -0.029199 0.036295 9.36492 6.12154 12.02944 -0.041649 -0.023694 0.006125 1.30542 3.42946 12.02944 -0.041649 0.023694 0.006125 9.25491 8.37877 5.39314 0.002596 -0.028663 -0.006098 1.19541 1.17223 5.39314 0.002596 0.028663 -0.006098 9.29596 6.89185 5.96609 -0.022742 0.061607 0.077625 1.23646 2.65915 5.96609 -0.022742 -0.061607 0.077625 9.43536 7.68395 11.82983 -0.015087 0.000301 -0.012007 1.37586 1.86705 11.82983 -0.015087 -0.000301 -0.012007 7.14826 5.26524 6.97685 0.057206 -0.024201 0.149041 15.20776 4.28576 6.97685 0.057206 0.024201 0.149041 7.21261 9.11866 10.33142 -0.023820 -0.015272 0.019244 15.27211 0.43234 10.33142 -0.023820 0.015272 0.019244 6.69880 4.57346 5.63632 -0.003245 0.127826 0.025721 14.75830 4.97754 5.63632 -0.003245 -0.127826 0.025721 6.69319 0.40396 11.56153 -0.012207 0.017539 -0.003662 14.75269 9.14704 11.56153 -0.012207 -0.017539 -0.003662 ----------------------------------------------------------------------------------- total drift: 0.026748 -0.000000 -0.108721 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8602050955 eV energy without entropy= -647.8602050955 energy(sigma->0) = -647.86020510 d Force = 0.1298298E-01[ 0.885E-02, 0.171E-01] d Energy = 0.1331880E-01-0.336E-03 d Force =-0.6925403E+02[-0.690E+02,-0.695E+02] d Ewald =-0.6925414E+02 0.112E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1482532E+00 (-0.6671427E+01) number of electron 479.9999875 magnetization augmentation part 17.5163382 magnetization free energy = -0.640120830841E+03 energy without entropy= -0.640120830841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1393920E+00 (-0.1463471E+00) number of electron 479.9999875 magnetization augmentation part 17.5178503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8896 0.8896 free energy = -0.640260222880E+03 energy without entropy= -0.640260222880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5033992E-02 (-0.1878420E-02) number of electron 479.9999875 magnetization augmentation part 17.5171597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6204 1.0153 2.2255 free energy = -0.640255188888E+03 energy without entropy= -0.640255188888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4704363E-03 (-0.2602584E-02) number of electron 479.9999875 magnetization augmentation part 17.5174324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 2.3195 0.9932 0.7335 free energy = -0.640254718452E+03 energy without entropy= -0.640254718452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1942242E-03 (-0.4551073E-03) number of electron 479.9999875 magnetization augmentation part 17.5171886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 2.4521 1.0224 1.0224 0.7837 free energy = -0.640254912676E+03 energy without entropy= -0.640254912676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6766993E-05 (-0.1078685E-03) number of electron 479.9999875 magnetization augmentation part 17.5170348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2678 2.4704 1.1200 1.1200 0.8144 0.8144 free energy = -0.640254919443E+03 energy without entropy= -0.640254919443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.8057942E-04 (-0.1224283E-04) number of electron 479.9999875 magnetization augmentation part 17.5170348 magnetization free energy = -0.640255000022E+03 energy without entropy= -0.640255000022E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1444 2 -40.1444 3 -39.5229 4 -39.5229 5 -38.8477 6 -38.8477 7 -42.6758 8 -42.6758 9 -43.5904 10 -43.5904 11 -42.4988 12 -42.4988 13 -97.5219 14 -97.5219 15 -97.7788 16 -97.7788 17 -96.3745 18 -96.3745 19 -97.6304 20 -97.6304 21 -96.5683 22 -96.5683 23 -97.4615 24 -97.4615 25 -96.5601 26 -96.5601 27 -97.6238 28 -97.6238 29 -97.6751 30 -97.6751 31 -79.0785 32 -79.0785 33 -79.0513 34 -79.0513 35 -78.9396 36 -78.9396 37 -78.6414 38 -78.6414 39 -79.6043 40 -79.6043 41 -78.1677 42 -78.1677 43 -79.8224 44 -79.8224 45 -79.1755 46 -79.1755 47 -79.5684 48 -79.5684 49 -78.5130 50 -78.5130 51 -80.0959 52 -80.0959 53 -78.7397 54 -78.7397 55 -79.4910 56 -79.4910 57 -78.6901 58 -78.6901 59 -79.6725 60 -79.6725 61 -78.3571 62 -78.3571 63 -79.3462 64 -79.3462 65 -78.4697 66 -78.4697 67 -42.4636 68 -42.4636 69 -42.3988 70 -42.3988 71 -42.5451 72 -42.5451 73 -42.6001 74 -42.6001 75 -42.5124 76 -42.5124 77 -41.7446 78 -41.7446 79 -42.4630 80 -42.4630 81 -42.2908 82 -42.2908 83 -41.2733 84 -41.2733 85 -43.0950 86 -43.0950 87 -41.4754 88 -41.4754 89 -43.3210 90 -43.3210 91 -42.8662 92 -42.8662 93 -43.2108 94 -43.2108 95 -43.5005 96 -43.5005 97 -43.0313 98 -43.0313 99 -43.0270 100 -43.0270 101 -41.9746 102 -41.9746 103 -41.7216 104 -41.7216 105 -42.9133 106 -42.9133 107 -42.7949 108 -42.7949 109 -43.9340 110 -43.9340 111 -41.8296 112 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0.128E-12 -.152E-11 0.358E+02 0.000E+00 0.110E+03 0.275E-01 0.290E-11 0.777E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.99629 2.24755 3.98500 -0.013727 -0.009683 0.009626 12.05579 7.30345 3.98500 -0.013727 0.009683 0.009626 1.16224 7.07515 6.53057 0.024764 0.013965 -0.016741 9.22174 2.47585 6.53057 0.024764 -0.013965 -0.016741 1.41032 7.24451 10.72220 0.011091 -0.011914 -0.035097 9.46982 2.30649 10.72220 0.011091 0.011914 -0.035097 4.07375 2.39344 8.57093 -0.002701 0.072620 -0.027822 12.13325 7.15756 8.57093 -0.002701 -0.072620 -0.027822 6.72056 7.23447 5.07831 0.036846 -0.042505 -0.011727 14.78006 2.31653 5.07831 0.036846 0.042505 -0.011727 6.79494 7.20071 12.15128 0.027411 -0.021432 0.007461 14.85444 2.35029 12.15128 0.027411 0.021432 0.007461 11.90853 2.36564 8.39160 -0.015683 -0.026324 0.001630 3.84903 7.18536 8.39160 -0.015683 0.026324 0.001630 2.50771 9.20098 4.66525 -0.026133 -0.040452 -0.036932 10.56721 0.35002 4.66525 -0.026133 0.040452 -0.036932 2.76840 5.01967 12.27837 0.038651 0.020561 -0.004479 10.82790 4.53133 12.27837 0.038651 -0.020561 -0.004479 2.44817 4.68221 4.83263 0.020859 0.030405 0.008840 10.50767 4.86879 4.83263 0.020859 -0.030405 0.008840 2.56539 0.14620 12.22271 0.003101 -0.002415 0.029002 10.62489 9.40480 12.22271 0.003101 0.002415 0.029002 6.90190 2.70595 4.35826 0.044706 0.027884 0.001506 14.96140 6.84505 4.35826 0.044706 -0.027884 0.001506 6.69996 2.44733 12.06661 0.024709 -0.019536 0.045001 14.75946 7.10367 12.06661 0.024709 0.019536 0.045001 0.22394 9.44845 8.50453 0.034027 0.019998 -0.020723 8.28344 0.10255 8.50453 0.034027 -0.019998 -0.020723 0.17106 4.96322 8.63822 0.018558 0.040497 0.033055 8.23056 4.58778 8.63822 0.018558 -0.040497 0.033055 2.01826 2.46128 8.34063 -0.248764 -0.101457 0.074340 10.07776 7.08972 8.34063 -0.248764 0.101457 0.074340 6.14255 2.29741 8.30524 -0.058856 0.043759 -0.050403 14.20205 7.25359 8.30524 -0.058856 -0.043759 -0.050403 4.08765 4.17582 7.49167 0.036083 -0.191836 0.020200 12.14715 5.37518 7.49167 0.036083 0.191836 0.020200 3.98717 0.60458 9.53495 0.016968 -0.049374 0.032099 12.04667 8.94642 9.53495 0.016968 0.049374 0.032099 4.16155 1.26924 6.69685 0.253919 0.364539 0.159615 12.22105 8.28176 6.69685 0.253919 -0.364539 0.159615 4.38914 3.39611 10.29108 -0.343488 0.224711 -0.102374 12.44864 6.15489 10.29108 -0.343488 -0.224711 -0.102374 7.58817 6.04136 3.47224 0.067003 -0.069790 0.059929 15.64767 3.50964 3.47224 0.067003 0.069790 0.059929 7.46833 8.36090 13.84422 -0.529143 -0.185079 0.148381 15.52783 1.19010 13.84422 -0.529143 0.185079 0.148381 4.77051 6.93951 4.45245 0.009092 0.277412 -0.036717 12.83001 2.61149 4.45245 0.009092 -0.277412 -0.036717 4.79479 7.39228 12.68015 -0.012868 -0.156867 0.001529 12.85429 2.15872 12.68015 -0.012868 0.156867 0.001529 6.86337 9.02214 3.91984 0.290105 -0.056044 -0.364587 14.92287 0.52886 3.91984 0.290105 0.056044 -0.364587 6.72531 5.37095 13.15860 0.094224 -0.014861 -0.109827 14.78481 4.18005 13.15860 0.094224 0.014861 -0.109827 6.10651 8.39923 6.67543 -0.198727 -0.073110 -0.066467 14.16601 1.15177 6.67543 -0.198727 0.073110 -0.066467 6.33305 6.37119 10.33542 0.106289 -0.166193 -0.138536 14.39255 3.17981 10.33542 0.106289 0.166193 -0.138536 8.72075 7.56507 5.54731 -0.042691 -0.016099 -0.032540 0.66125 1.98593 5.54731 -0.042691 0.016099 -0.032540 8.81477 6.89870 11.77390 0.013838 0.064578 -0.039228 0.75527 2.65230 11.77390 0.013838 -0.064578 -0.039228 6.72425 5.45993 6.10722 -0.151853 -0.335919 -0.440262 14.78375 4.09107 6.10722 -0.151853 0.335919 -0.440262 6.77622 9.02894 11.20111 0.015712 0.106664 -0.113539 14.83572 0.52206 11.20111 0.015712 -0.106664 -0.113539 9.54598 6.29301 8.59491 0.064364 0.095551 -0.050563 1.48648 3.25799 8.59491 0.064364 -0.095551 -0.050563 9.52951 7.88464 8.57588 0.122162 -0.176271 -0.064559 1.47001 1.66636 8.57588 0.122162 0.176271 -0.064559 6.66450 3.10971 8.51878 -0.012420 -0.082282 -0.006398 14.72400 6.44129 8.51878 -0.012420 0.082282 -0.006398 6.68744 1.53575 8.61205 0.069806 0.008208 0.010342 14.74694 8.01525 8.61205 0.069806 -0.008208 0.010342 11.60332 5.26555 6.67766 -0.030300 -0.021339 -0.077262 3.54382 4.28545 6.67766 -0.030300 0.021339 -0.077262 11.67129 9.02530 10.45618 -0.031410 -0.050748 0.057397 3.61179 0.52570 10.45618 -0.031410 0.050748 0.057397 4.08994 5.06046 7.92033 0.014608 0.132099 0.063969 12.14944 4.49054 7.92033 0.014608 -0.132099 0.063969 3.96124 9.24685 9.16101 -0.003745 -0.017667 -0.044646 12.02074 0.30415 9.16101 -0.003745 0.017667 -0.044646 11.84096 5.60679 10.87276 0.151176 0.108749 -0.034656 3.78146 3.94421 10.87276 0.151176 -0.108749 -0.034656 11.59423 8.94865 6.34141 -0.184523 0.255783 -0.109809 3.53473 0.60235 6.34141 -0.184523 -0.255783 -0.109809 5.12109 3.08175 10.88150 0.120777 -0.061936 0.130363 13.18059 6.46925 10.88150 0.120777 0.061936 0.130363 5.04392 0.84922 6.65894 -0.002500 -0.103207 -0.031144 13.10342 8.70178 6.65894 -0.002500 0.103207 -0.031144 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-0.013071 -0.070505 0.090420 9.43258 7.67432 11.82681 0.000947 -0.005495 -0.012582 1.37308 1.87668 11.82681 0.000947 0.005495 -0.012582 7.13952 5.27183 6.97993 0.136266 -0.025633 0.337085 15.19902 4.27917 6.97993 0.136266 0.025633 0.337085 7.21173 9.12040 10.32247 -0.041337 -0.017607 0.053476 15.27123 0.43060 10.32247 -0.041337 0.017607 0.053476 6.69388 4.57922 5.64486 -0.020820 0.299638 0.084114 14.75338 4.97178 5.64486 -0.020820 -0.299638 0.084114 6.69117 0.40320 11.55667 -0.000429 -0.047499 -0.035772 14.75067 9.14780 11.55667 -0.000429 0.047499 -0.035772 ----------------------------------------------------------------------------------- total drift: 0.096738 -0.000000 -0.034999 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8551991667 eV energy without entropy= -647.8551991667 energy(sigma->0) = -647.85519917 d Force =-0.6027281E-02[-0.298E-01, 0.177E-01] d Energy =-0.5005929E-02-0.102E-02 d Force =-0.1370792E+03[-0.136E+03,-0.138E+03] d Ewald =-0.1370770E+03-0.219E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4098050E-01 (-0.2609457E+01) number of electron 479.9999896 magnetization augmentation part 17.5242865 magnetization free energy = -0.640213938938E+03 energy without entropy= -0.640213938938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5763259E-01 (-0.6138896E-01) number of electron 479.9999895 magnetization augmentation part 17.5291353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8749 0.8749 free energy = -0.640271571533E+03 energy without entropy= -0.640271571533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2233859E-02 (-0.8570951E-03) number of electron 479.9999895 magnetization augmentation part 17.5232010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5800 1.0107 2.1492 free energy = -0.640269337675E+03 energy without entropy= -0.640269337675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.9912596E-04 (-0.1298883E-02) number of electron 479.9999895 magnetization augmentation part 17.5172031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3070 2.2574 0.9603 0.7034 free energy = -0.640269436800E+03 energy without entropy= -0.640269436800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4364478E-04 (-0.1986376E-03) number of electron 479.9999895 magnetization augmentation part 17.5187688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3165 2.4408 1.0153 1.0153 0.7947 free energy = -0.640269393156E+03 energy without entropy= -0.640269393156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.6107833E-04 (-0.7404453E-04) number of electron 479.9999895 magnetization augmentation part 17.5187688 magnetization free energy = -0.640269332077E+03 energy without entropy= -0.640269332077E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1505 2 -40.1505 3 -39.5204 4 -39.5204 5 -38.8483 6 -38.8483 7 -42.6636 8 -42.6636 9 -43.5779 10 -43.5779 11 -42.4945 12 -42.4945 13 -97.5249 14 -97.5249 15 -97.7808 16 -97.7808 17 -96.3605 18 -96.3605 19 -97.6497 20 -97.6497 21 -96.5573 22 -96.5573 23 -97.4536 24 -97.4536 25 -96.5591 26 -96.5591 27 -97.6180 28 -97.6180 29 -97.6719 30 -97.6719 31 -79.0511 32 -79.0511 33 -79.0435 34 -79.0435 35 -78.9562 36 -78.9562 37 -78.6164 38 -78.6164 39 -79.6045 40 -79.6045 41 -78.1719 42 -78.1719 43 -79.8556 44 -79.8556 45 -79.1936 46 -79.1936 47 -79.5803 48 -79.5803 49 -78.5005 50 -78.5005 51 -80.0853 52 -80.0853 53 -78.7385 54 -78.7385 55 -79.4757 56 -79.4757 57 -78.6962 58 -78.6962 59 -79.6698 60 -79.6698 61 -78.3441 62 -78.3441 63 -79.3354 64 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1228526 Edisp (eV): -7.59481 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 93946.72184 95001.24413************ 0.00000 -0.00000 86.78063 Hartree101491.67831101833.32255-94411.36148 -0.00000 -0.00000 63.30937 E(xc) -2038.13657 -2033.15951 -2042.57252 0.00000 0.00000 0.27289 Local ************************193309.45670 0.00000 -0.00000 -149.64491 n-local 79.14634 82.41035 76.42550 0.00000 -0.00000 -0.37315 augment -44.35187 -56.34190 -32.17667 0.00000 -0.00000 0.13380 Kinetic 8285.61599 8076.34033 8492.60144 0.00000 0.00000 -0.54099 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.51831 -8.57467 -8.24038 0.00000 0.00000 0.10758 ------------------------------------------------------------------------------------- Total -7.43085 -12.74793 -1.77761 0.00000 0.00000 0.04523 in kB -2.97433 -5.10258 -0.71152 0.00000 0.00000 0.01810 external pressure = -2.93 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.626E+01 -.182E+02 0.117E+04 0.689E+01 0.186E+02 -.117E+04 -.612E+00 -.377E+00 -.244E+01 0.147E-02 0.133E-01 -.200E-01 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-.749E+02 -.114E+03 0.364E+00 0.682E+01 0.366E+01 -.327E-04 0.246E-02 -.176E-02 0.569E+01 -.683E+02 0.110E+03 -.607E+01 0.749E+02 -.114E+03 0.364E+00 -.682E+01 0.366E+01 -.327E-04 -.246E-02 -.176E-02 0.992E+01 -.693E+02 -.119E+03 -.107E+02 0.763E+02 0.122E+03 0.770E+00 -.704E+01 -.279E+01 0.159E-03 -.129E-02 0.154E-02 0.992E+01 0.693E+02 -.119E+03 -.107E+02 -.763E+02 0.122E+03 0.770E+00 0.704E+01 -.279E+01 0.159E-03 0.129E-02 0.154E-02 ----------------------------------------------------------------------------------------------- -.351E+02 -.673E-10 -.105E+03 0.238E-12 -.213E-12 -.162E-11 0.353E+02 0.000E+00 0.106E+03 -.155E-01 0.272E-11 -.274E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.99750 2.24735 3.97924 -0.003579 -0.003313 0.000202 12.05700 7.30365 3.97924 -0.003579 0.003313 0.000202 1.16737 7.07870 6.53100 0.020983 0.011078 -0.014699 9.22687 2.47230 6.53100 0.020983 -0.011078 -0.014699 1.41369 7.24230 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-0.016991 0.013344 -0.011634 13.46048 1.56751 7.25485 -0.016991 -0.013344 -0.011634 6.89292 5.73620 9.82126 -0.056488 0.086562 0.085624 14.95242 3.81480 9.82126 -0.056488 -0.086562 0.085624 6.82539 8.71236 7.28808 0.080037 0.047007 0.071478 14.88489 0.83864 7.28808 0.080037 -0.047007 0.071478 9.36404 6.11745 12.02636 -0.030034 -0.033210 0.010190 1.30454 3.43355 12.02636 -0.030034 0.033210 0.010190 9.25358 8.38238 5.39308 -0.000280 -0.036132 -0.005226 1.19408 1.16862 5.39308 -0.000280 0.036132 -0.005226 9.29212 6.90345 5.98627 -0.007590 0.050837 0.090952 1.23262 2.64755 5.98627 -0.007590 -0.050837 0.090952 9.43432 7.68036 11.82871 -0.009740 -0.001240 -0.011802 1.37482 1.87064 11.82871 -0.009740 0.001240 -0.011802 7.14500 5.26770 6.97800 0.084531 -0.024246 0.216109 15.20450 4.28330 6.97800 0.084531 0.024246 0.216109 7.21228 9.11931 10.32808 -0.031302 -0.016154 0.032194 15.27178 0.43169 10.32808 -0.031302 0.016154 0.032194 6.69697 4.57561 5.63951 -0.009999 0.190933 0.045583 14.75647 4.97539 5.63951 -0.009999 -0.190933 0.045583 6.69243 0.40367 11.55972 -0.008291 -0.006422 -0.014856 14.75193 9.14733 11.55972 -0.008291 0.006422 -0.014856 ----------------------------------------------------------------------------------- total drift: 0.159510 -0.000000 -0.069736 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8641391147 eV energy without entropy= -647.8641391147 energy(sigma->0) = -647.86413911 d Force = 0.9141182E-02[-0.374E-03, 0.187E-01] d Energy = 0.8939948E-02 0.201E-03 d Force = 0.8572675E+02[ 0.861E+02, 0.854E+02] d Ewald = 0.8572602E+02 0.725E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.2219314E-02 (-0.8830545E-01) number of electron 479.9999888 magnetization augmentation part 17.5184244 magnetization free energy = -0.640271612470E+03 energy without entropy= -0.640271612470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1798159E-02 (-0.1895062E-02) number of electron 479.9999888 magnetization augmentation part 17.5181625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8795 0.8795 free energy = -0.640273410628E+03 energy without entropy= -0.640273410628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.7007809E-04 (-0.2420262E-04) number of electron 479.9999888 magnetization augmentation part 17.5181625 magnetization free energy = -0.640273340550E+03 energy without entropy= -0.640273340550E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1499 2 -40.1499 3 -39.5205 4 -39.5205 5 -38.8477 6 -38.8477 7 -42.6637 8 -42.6637 9 -43.5795 10 -43.5795 11 -42.4950 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-.107E+02 -.763E+02 0.122E+03 0.768E+00 0.703E+01 -.279E+01 -.292E-03 0.712E-03 0.222E-02 ----------------------------------------------------------------------------------------------- -.352E+02 0.351E-11 -.107E+03 0.218E-12 0.426E-13 -.240E-11 0.354E+02 0.000E+00 0.107E+03 -.136E-01 -.224E-10 0.589E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.99725 2.24738 3.98037 -0.004791 -0.005043 0.000091 12.05675 7.30362 3.98037 -0.004791 0.005043 0.000091 1.16642 7.07804 6.53088 0.026296 0.012891 -0.013717 9.22592 2.47296 6.53088 0.026296 -0.012891 -0.013717 1.41306 7.24270 10.72286 0.009432 -0.013500 -0.026853 9.47256 2.30830 10.72286 0.009432 0.013500 -0.026853 4.07365 2.40100 8.56895 -0.011647 -0.000284 0.006149 12.13315 7.15000 8.56895 -0.011647 0.000284 0.006149 6.72107 7.23544 5.08212 0.027918 -0.044141 -0.015774 14.78057 2.31556 5.08212 0.027918 0.044141 -0.015774 6.79403 7.20005 12.15384 0.021970 -0.030974 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0.006555 -0.079835 -0.006884 12.85254 2.16181 12.68183 0.006555 0.079835 -0.006884 6.85924 9.01936 3.91670 0.161884 -0.015438 -0.203232 14.91874 0.53164 3.91670 0.161884 0.015438 -0.203232 6.73102 5.36955 13.15749 0.048231 -0.014955 -0.053429 14.79052 4.18145 13.15749 0.048231 0.014955 -0.053429 6.10572 8.39808 6.67761 -0.087149 -0.027440 -0.019834 14.16522 1.15292 6.67761 -0.087149 0.027440 -0.019834 6.33485 6.36964 10.33470 0.039120 -0.101871 -0.077436 14.39435 3.18136 10.33470 0.039120 0.101871 -0.077436 8.71932 7.56277 5.54753 -0.047347 -0.008459 -0.029512 0.65982 1.98823 5.54753 -0.047347 0.008459 -0.029512 8.81487 6.90446 11.77881 0.045413 0.028406 -0.035607 0.75537 2.64654 11.77881 0.045413 -0.028406 -0.035607 6.72994 5.45424 6.10107 -0.090624 -0.192837 -0.226031 14.78944 4.09676 6.10107 -0.090624 0.192837 -0.226031 6.77826 9.02960 11.20566 0.012290 0.062926 -0.100109 14.83776 0.52140 11.20566 0.012290 -0.062926 -0.100109 9.54571 6.29338 8.59155 0.021277 0.056370 -0.028403 1.48621 3.25762 8.59155 0.021277 -0.056370 -0.028403 9.52838 7.88410 8.57492 0.066372 -0.105016 -0.035149 1.46888 1.66690 8.57492 0.066372 0.105016 -0.035149 6.66668 3.10996 8.51604 -0.005288 -0.054695 -0.002398 14.72618 6.44104 8.51604 -0.005288 0.054695 -0.002398 6.68973 1.53786 8.61234 0.042645 0.014995 0.003211 14.74923 8.01314 8.61234 0.042645 -0.014995 0.003211 11.60352 5.26670 6.67808 -0.009733 -0.021339 -0.040075 3.54402 4.28430 6.67808 -0.009733 0.021339 -0.040075 11.67482 9.02346 10.45343 -0.029142 -0.047362 0.049028 3.61532 0.52754 10.45343 -0.029142 0.047362 0.049028 4.08897 5.06363 7.92183 0.008563 0.075240 0.030933 12.14847 4.48737 7.92183 0.008563 -0.075240 0.030933 3.96165 9.24600 9.15924 -0.002336 -0.002002 -0.042514 12.02115 0.30500 9.15924 -0.002336 0.002002 -0.042514 11.84221 5.60913 10.87610 0.066335 0.045343 0.011037 3.78271 3.94187 10.87610 0.066335 -0.045343 0.011037 11.60397 8.94071 6.33557 -0.073803 0.120522 -0.038715 3.54447 0.61029 6.33557 -0.073803 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4.41178 0.038888 -0.122631 0.011305 12.20948 1.84235 4.41178 0.038888 0.122631 0.011305 6.10991 5.30088 13.89840 -0.077266 -0.016557 0.056490 14.16941 4.25012 13.89840 -0.077266 0.016557 0.056490 7.50026 8.95609 3.18359 -0.116608 -0.045284 0.082209 15.55976 0.59491 3.18359 -0.116608 0.045284 0.082209 6.77496 4.45439 12.76390 -0.000633 0.054403 0.001533 14.83446 5.09661 12.76390 -0.000633 -0.054403 0.001533 6.91610 0.41607 4.19969 -0.048867 0.080208 0.099905 14.97560 9.13493 4.19969 -0.048867 -0.080208 0.099905 5.50031 6.51288 9.84032 -0.018657 0.008891 -0.001309 13.55981 3.03812 9.84032 -0.018657 -0.008891 -0.001309 5.40110 7.98325 7.25431 -0.015650 0.013894 -0.012746 13.46060 1.56775 7.25431 -0.015650 -0.013894 -0.012746 6.89320 5.73668 9.82167 -0.055351 0.080981 0.078292 14.95270 3.81432 9.82167 -0.055351 -0.080981 0.078292 6.82543 8.71228 7.28742 0.080694 0.047219 0.071923 14.88493 0.83872 7.28742 0.080694 -0.047219 0.071923 9.36368 6.11603 12.02538 -0.025344 -0.033714 0.011618 1.30418 3.43497 12.02538 -0.025344 0.033714 0.011618 9.25314 8.38348 5.39305 -0.002475 -0.037482 -0.004917 1.19364 1.16752 5.39305 -0.002475 0.037482 -0.004917 9.29084 6.90738 5.99311 -0.009109 0.053275 0.090354 1.23134 2.64362 5.99311 -0.009109 -0.053275 0.090354 9.43396 7.67918 11.82831 -0.003233 0.002232 -0.011478 1.37446 1.87182 11.82831 -0.003233 -0.002232 -0.011478 7.14414 5.26844 6.97892 0.075859 -0.018399 0.197642 15.20364 4.28256 6.97892 0.075859 0.018399 0.197642 7.21209 9.11948 10.32707 -0.026194 -0.013612 0.022835 15.27159 0.43152 10.32707 -0.026194 0.013612 0.022835 6.69634 4.57679 5.64066 -0.013002 0.169172 0.031955 14.75584 4.97421 5.64066 -0.013002 -0.169172 0.031955 6.69217 0.40356 11.55909 -0.006731 -0.011743 -0.019387 14.75167 9.14744 11.55909 -0.006731 0.011743 -0.019387 ----------------------------------------------------------------------------------- total drift: 0.174192 -0.000000 -0.050828 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8692825322 eV energy without entropy= -647.8692825322 energy(sigma->0) = -647.86928253 d Force = 0.4940307E-02[ 0.469E-02, 0.519E-02] d Energy = 0.5143417E-02-0.203E-03 d Force =-0.1557454E+02[-0.156E+02,-0.156E+02] d Ewald =-0.1557453E+02-0.538E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005143 1 .order -0.004940 -0.005188 -0.004693 (g-gl).g = 0.103E+00 g.g = 0.987E-01 gl.gl = 0.373E-01 g(Force) = 0.987E-01 g(Stress)= 0.000E+00 ortho = 0.512E-03 gamma = 2.74683 trial = 0.05181 opt step = 0.20724 (harmonic = 0.54324) maximal distance =0.02735946 next E = -647.891336 (d E = -0.02720) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.6845455E-02 (-0.7907367E+00) number of electron 479.9999868 magnetization augmentation part 17.5146415 magnetization free energy = -0.640266565173E+03 energy without entropy= -0.640266565173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1632379E-01 (-0.1706554E-01) number of electron 479.9999868 magnetization augmentation part 17.5135350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9134 0.9134 free energy = -0.640282888959E+03 energy without entropy= -0.640282888959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4363171E-03 (-0.2206987E-03) number of electron 479.9999868 magnetization augmentation part 17.5150549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6422 1.0118 2.2725 free energy = -0.640282452641E+03 energy without entropy= -0.640282452641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8355204E-04 (-0.3070491E-03) number of electron 479.9999868 magnetization augmentation part 17.5165326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 2.3412 0.9729 0.7579 free energy = -0.640282536193E+03 energy without entropy= -0.640282536193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7317001E-05 (-0.5115430E-04) number of electron 479.9999868 magnetization augmentation part 17.5165326 magnetization free energy = -0.640282528876E+03 energy without entropy= -0.640282528876E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1438 2 -40.1438 3 -39.5226 4 -39.5226 5 -38.8533 6 -38.8533 7 -42.6743 8 -42.6743 9 -43.5864 10 -43.5864 11 -42.5053 12 -42.5053 13 -97.5279 14 -97.5279 15 -97.7781 16 -97.7781 17 -96.3731 18 -96.3731 19 -97.6346 20 -97.6346 21 -96.5757 22 -96.5757 23 -97.4531 24 -97.4531 25 -96.5673 26 -96.5673 27 -97.6255 28 -97.6255 29 -97.6802 30 -97.6802 31 -79.0786 32 -79.0786 33 -79.0499 34 -79.0499 35 -78.9397 36 -78.9397 37 -78.6416 38 -78.6416 39 -79.6042 40 -79.6042 41 -78.1716 42 -78.1716 43 -79.8335 44 -79.8335 45 -79.1872 46 -79.1872 47 -79.5703 48 -79.5703 49 -78.5142 50 -78.5142 51 -80.0884 52 -80.0884 53 -78.7487 54 -78.7487 55 -79.4854 56 -79.4854 57 -78.6990 58 -78.6990 59 -79.6737 60 -79.6737 61 -78.3605 62 -78.3605 63 -79.3388 64 -79.3388 65 -78.4779 66 -78.4779 67 -42.4802 68 -42.4802 69 -42.4351 70 -42.4351 71 -42.5511 72 -42.5511 73 -42.5911 74 -42.5911 75 -42.5070 76 -42.5070 77 -41.7420 78 -41.7420 79 -42.4379 80 -42.4379 81 -42.2918 82 -42.2918 83 -41.3028 84 -41.3028 85 -43.0366 86 -43.0366 87 -41.4442 88 -41.4442 89 -43.3162 90 -43.3162 91 -42.7895 92 -42.7895 93 -43.2252 94 -43.2252 95 -43.5232 96 -43.5232 97 -43.0528 98 -43.0528 99 -43.0070 100 -43.0070 101 -41.9547 102 -41.9547 103 -41.7381 104 -41.7381 105 -42.9470 106 -42.9470 107 -42.7758 108 -42.7758 109 -43.9870 110 -43.9870 111 -41.8480 112 -41.8480 113 -43.3062 114 -43.3062 115 -42.3271 116 -42.3271 117 -42.6069 118 -42.6069 119 -42.1798 120 -42.1798 121 -42.7305 122 -42.7305 123 -41.6556 124 -41.6556 125 -43.0041 126 -43.0041 127 -43.3545 128 -43.3545 129 -41.7273 130 -41.7273 131 -42.6862 132 -42.6862 133 -42.1246 134 -42.1246 135 -42.8344 136 -42.8344 137 -41.7870 138 -41.7870 E-fermi : -3.6911 XC(G=0): -3.6647 alpha+bet : -2.6498 Fermi energy: -3.6911363826 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8651 2.00000 2 -32.8651 2.00000 3 -32.2382 2.00000 4 -32.2382 2.00000 5 -31.5727 2.00000 6 -31.5727 2.00000 7 -24.7278 2.00000 8 -24.7275 2.00000 9 -24.4984 2.00000 10 -24.4978 2.00000 11 -24.3249 2.00000 12 -24.3178 2.00000 13 -24.2538 2.00000 14 -24.2420 2.00000 15 -24.1556 2.00000 16 -24.1550 2.00000 17 -23.9952 2.00000 18 -23.9918 2.00000 19 -23.9187 2.00000 20 -23.9186 2.00000 21 -23.8782 2.00000 22 -23.8781 2.00000 23 -23.7274 2.00000 24 -23.7240 2.00000 25 -23.6751 2.00000 26 -23.6701 2.00000 27 -23.5418 2.00000 28 -23.5407 2.00000 29 -23.4190 2.00000 30 -23.4187 2.00000 31 -23.3063 2.00000 32 -23.3062 2.00000 33 -23.2285 2.00000 34 -23.2281 2.00000 35 -23.0909 2.00000 36 -23.0909 2.00000 37 -23.0342 2.00000 38 -23.0330 2.00000 39 -22.9111 2.00000 40 -22.9106 2.00000 41 -22.6984 2.00000 42 -22.6982 2.00000 43 -17.4193 2.00000 44 -17.4155 2.00000 45 -17.3164 2.00000 46 -17.3148 2.00000 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0.00000 299 3.8701 0.00000 300 3.8783 0.00000 301 3.9086 0.00000 302 3.9611 0.00000 303 3.9680 0.00000 304 3.9885 0.00000 305 4.0157 0.00000 306 4.0309 0.00000 307 4.0411 0.00000 308 4.1107 0.00000 309 4.1218 0.00000 310 4.1243 0.00000 311 4.1831 0.00000 312 4.1986 0.00000 313 4.2116 0.00000 314 4.2182 0.00000 315 4.2347 0.00000 316 4.2643 0.00000 317 4.2914 0.00000 318 4.3098 0.00000 319 4.3661 0.00000 320 4.3775 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.8651 2.00000 2 -32.8651 2.00000 3 -32.2382 2.00000 4 -32.2382 2.00000 5 -31.5727 2.00000 6 -31.5727 2.00000 7 -24.7276 2.00000 8 -24.7273 2.00000 9 -24.4984 2.00000 10 -24.4983 2.00000 11 -24.3243 2.00000 12 -24.3172 2.00000 13 -24.2538 2.00000 14 -24.2422 2.00000 15 -24.1567 2.00000 16 -24.1554 2.00000 17 -23.9962 2.00000 18 -23.9928 2.00000 19 -23.9174 2.00000 20 -23.9171 2.00000 21 -23.8781 2.00000 22 -23.8781 2.00000 23 -23.7256 2.00000 24 -23.7255 2.00000 25 -23.6726 2.00000 26 -23.6725 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4.97067 5.64414 -0.023811 -0.096735 -0.012359 6.69136 0.40324 11.55719 -0.001568 -0.028726 -0.033467 14.75086 9.14776 11.55719 -0.001568 0.028726 -0.033467 ----------------------------------------------------------------------------------- total drift: 0.151577 -0.000000 -0.005224 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8816144540 eV energy without entropy= -647.8816144540 energy(sigma->0) = -647.88161445 d Force = 0.1191628E-01[ 0.975E-02, 0.141E-01] d Energy = 0.1233192E-01-0.416E-03 d Force =-0.4653896E+02[-0.464E+02,-0.467E+02] d Ewald =-0.4653880E+02-0.158E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.6177455E-01 (-0.3182297E+01) number of electron 479.9999873 magnetization augmentation part 17.5051293 magnetization free energy = -0.640220761641E+03 energy without entropy= -0.640220761641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6712071E-01 (-0.6974541E-01) number of electron 479.9999873 magnetization augmentation part 17.5044375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8949 0.8949 free energy = -0.640287882352E+03 energy without entropy= -0.640287882352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1984158E-02 (-0.8740532E-03) number of electron 479.9999873 magnetization augmentation part 17.5061499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6465 1.0043 2.2886 free energy = -0.640285898194E+03 energy without entropy= -0.640285898194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2028890E-03 (-0.1301143E-02) number of electron 479.9999873 magnetization augmentation part 17.5082676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3382 2.3286 0.9841 0.7019 free energy = -0.640286101083E+03 energy without entropy= -0.640286101083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4199585E-05 (-0.2225795E-03) number of electron 479.9999873 magnetization augmentation part 17.5076635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3141 2.4571 1.0182 1.0182 0.7630 free energy = -0.640286105282E+03 energy without entropy= -0.640286105282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.4979986E-05 (-0.6863346E-04) number of electron 479.9999873 magnetization augmentation part 17.5076635 magnetization free energy = -0.640286100302E+03 energy without entropy= -0.640286100302E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1302 2 -40.1302 3 -39.5275 4 -39.5275 5 -38.8699 6 -38.8699 7 -42.6988 8 -42.6988 9 -43.5968 10 -43.5968 11 -42.5284 12 -42.5284 13 -97.5370 14 -97.5370 15 -97.7761 16 -97.7761 17 -96.4006 18 -96.4006 19 -97.6115 20 -97.6115 21 -96.6141 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-0.008126 1.18970 1.15768 5.39275 -0.017274 0.044058 -0.008126 9.27933 6.94274 6.05467 -0.089416 0.153203 0.028096 1.21983 2.60826 6.05467 -0.089416 -0.153203 0.028096 9.43068 7.66856 11.82472 0.054953 0.027687 -0.009005 1.37118 1.88244 11.82472 0.054953 -0.027687 -0.009005 7.13643 5.27515 6.98716 -0.009543 0.032354 0.029876 15.19593 4.27585 6.98716 -0.009543 -0.032354 0.029876 7.21042 9.12104 10.31795 0.020973 0.009070 -0.071657 15.26992 0.42996 10.31795 0.020973 -0.009070 -0.071657 6.69069 4.58743 5.65108 -0.042842 -0.044434 -0.100605 14.75019 4.96357 5.65108 -0.042842 0.044434 -0.100605 6.68976 0.40258 11.55340 0.009265 -0.060613 -0.059575 14.74926 9.14842 11.55340 0.009265 0.060613 -0.059575 ----------------------------------------------------------------------------------- total drift: 0.077788 -0.000000 0.023687 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8902172336 eV energy without entropy= -647.8902172336 energy(sigma->0) = -647.89021723 d Force = 0.9850880E-02[ 0.194E-03, 0.195E-01] d Energy = 0.8602780E-02 0.125E-02 d Force =-0.9225584E+02[-0.917E+02,-0.928E+02] d Ewald =-0.9225363E+02-0.221E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2711144E-02 (-0.2058382E+00) number of electron 479.9999883 magnetization augmentation part 17.5066145 magnetization free energy = -0.640288816426E+03 energy without entropy= -0.640288816426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4556944E-02 (-0.4776902E-02) number of electron 479.9999883 magnetization augmentation part 17.5057928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8987 0.8987 free energy = -0.640293373370E+03 energy without entropy= -0.640293373370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1015641E-03 (-0.7087487E-04) number of electron 479.9999883 magnetization augmentation part 17.5066756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5706 1.0198 2.1214 free energy = -0.640293271806E+03 energy without entropy= -0.640293271806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9345002E-04 (-0.7570908E-04) number of electron 479.9999883 magnetization augmentation part 17.5066756 magnetization free energy = -0.640293365256E+03 energy without entropy= -0.640293365256E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1269 2 -40.1269 3 -39.5293 4 -39.5293 5 -38.8770 6 -38.8770 7 -42.7070 8 -42.7070 9 -43.6023 10 -43.6023 11 -42.5373 12 -42.5373 13 -97.5401 14 -97.5401 15 -97.7794 16 -97.7794 17 -96.4082 18 -96.4082 19 -97.6042 20 -97.6042 21 -96.6244 22 -96.6244 23 -97.4483 24 -97.4483 25 -96.5981 26 -96.5981 27 -97.6552 28 -97.6552 29 -97.6995 30 -97.6995 31 -79.1453 32 -79.1453 33 -79.0729 34 -79.0729 35 -78.9133 36 -78.9133 37 -78.6992 38 -78.6992 39 -79.6032 40 -79.6032 41 -78.1865 42 -78.1865 43 -79.7769 44 -79.7769 45 -79.1780 46 -79.1780 47 -79.5478 48 -79.5478 49 -78.5517 50 -78.5517 51 -80.0908 52 -80.0908 53 -78.7761 54 -78.7761 55 -79.5090 56 -79.5090 57 -78.7174 58 -78.7174 59 -79.6798 60 -79.6798 61 -78.4041 62 -78.4041 63 -79.3444 64 -79.3444 65 -78.4988 66 -78.4988 67 -42.5351 68 -42.5351 69 -42.5164 70 -42.5164 71 -42.5745 72 -42.5745 73 -42.6119 74 -42.6119 75 -42.4690 76 -42.4690 77 -41.7917 78 -41.7917 79 -42.4047 80 -42.4047 81 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0.00000 257 2.2924 0.00000 258 2.3749 0.00000 259 2.3980 0.00000 260 2.4951 0.00000 261 2.5365 0.00000 262 2.6101 0.00000 263 2.6201 0.00000 264 2.6351 0.00000 265 2.6990 0.00000 266 2.7690 0.00000 267 2.7752 0.00000 268 2.8033 0.00000 269 2.9131 0.00000 270 2.9388 0.00000 271 3.0078 0.00000 272 3.0270 0.00000 273 3.0894 0.00000 274 3.1071 0.00000 275 3.1269 0.00000 276 3.1417 0.00000 277 3.1553 0.00000 278 3.2252 0.00000 279 3.2345 0.00000 280 3.2827 0.00000 281 3.2914 0.00000 282 3.3320 0.00000 283 3.3764 0.00000 284 3.4038 0.00000 285 3.4158 0.00000 286 3.4204 0.00000 287 3.4452 0.00000 288 3.4700 0.00000 289 3.5035 0.00000 290 3.5517 0.00000 291 3.5608 0.00000 292 3.6319 0.00000 293 3.6681 0.00000 294 3.6852 0.00000 295 3.7228 0.00000 296 3.7628 0.00000 297 3.8189 0.00000 298 3.8331 0.00000 299 3.8666 0.00000 300 3.8734 0.00000 301 3.9069 0.00000 302 3.9412 0.00000 303 3.9574 0.00000 304 3.9732 0.00000 305 4.0055 0.00000 306 4.0219 0.00000 307 4.0319 0.00000 308 4.1100 0.00000 309 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6.72093 7.23112 5.07171 0.036113 -0.024984 -0.013991 14.78043 2.31988 5.07171 0.036113 0.024984 -0.013991 6.79720 7.20059 12.14698 0.023446 0.007553 0.014142 14.85670 2.35041 12.14698 0.023446 -0.007553 0.014142 11.90889 2.36724 8.39128 -0.015837 -0.033790 0.005897 3.84939 7.18376 8.39128 -0.015837 0.033790 0.005897 2.49891 9.19455 4.66686 -0.027658 -0.021178 -0.026233 10.55841 0.35645 4.66686 -0.027658 0.021178 -0.026233 2.77144 5.02462 12.26835 0.023797 0.020835 0.014456 10.83094 4.52638 12.26835 0.023797 -0.020835 0.014456 2.45841 4.69020 4.83183 0.024005 0.035900 0.011560 10.51791 4.86080 4.83183 0.024005 -0.035900 0.011560 2.55572 0.14726 12.22530 0.007231 -0.001076 0.032960 10.61522 9.40374 12.22530 0.007231 0.001076 0.032960 6.89833 2.71911 4.35214 0.055535 0.007193 0.001623 14.95783 6.83189 4.35214 0.055535 -0.007193 0.001623 6.70111 2.44810 12.06487 0.010388 -0.020675 0.040819 14.76061 7.10290 12.06487 0.010388 0.020675 0.040819 0.22325 9.45003 8.50494 0.033440 0.020484 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0.065120 -0.003488 4.77017 6.94827 4.44965 0.012697 -0.011121 -0.009421 12.82967 2.60273 4.44965 0.012697 0.011121 -0.009421 4.79735 7.39415 12.67749 -0.057572 0.031440 0.010684 12.85685 2.15685 12.67749 -0.057572 -0.031440 0.010684 6.87582 9.02611 3.91737 0.001141 0.092798 -0.002703 14.93532 0.52489 3.91737 0.001141 -0.092798 -0.002703 6.71812 5.37277 13.15882 -0.022497 0.035660 0.078055 14.77762 4.17823 13.15882 -0.022497 -0.035660 0.078055 6.10408 8.39997 6.67128 -0.044215 0.001154 0.025201 14.16358 1.15103 6.67128 -0.044215 -0.001154 0.025201 6.33164 6.36982 10.33361 -0.041620 0.000184 -0.009250 14.39114 3.18118 10.33361 -0.041620 -0.000184 -0.009250 8.72171 7.56762 5.54648 0.025393 -0.071233 0.032309 0.66221 1.98338 5.54648 0.025393 0.071233 0.032309 8.81602 6.89115 11.76497 -0.038007 0.007945 -0.029896 0.75652 2.65985 11.76497 -0.038007 -0.007945 -0.029896 6.71258 5.46139 6.10868 0.034662 -0.036362 0.075482 14.77208 4.08961 6.10868 0.034662 0.036362 0.075482 6.77331 9.03052 11.19097 -0.041781 0.035614 0.020638 14.83281 0.52048 11.19097 -0.041781 -0.035614 0.020638 9.54736 6.29470 8.59884 0.033801 0.038617 -0.038158 1.48786 3.25630 8.59884 0.033801 -0.038617 -0.038158 9.53369 7.88157 8.57598 -0.002707 -0.011454 -0.016714 1.47419 1.66943 8.57598 -0.002707 0.011454 -0.016714 6.66093 3.10712 8.52283 -0.009276 -0.063011 -0.009477 14.72043 6.44388 8.52283 -0.009276 0.063011 -0.009477 6.68568 1.53323 8.61167 0.047084 0.049493 -0.014332 14.74518 8.01777 8.61167 0.047084 -0.049493 -0.014332 11.60256 5.26300 6.67520 -0.004159 0.006049 -0.057230 3.54306 4.28800 6.67520 -0.004159 -0.006049 -0.057230 11.66479 9.02628 10.46221 -0.019426 -0.031135 0.022484 3.60529 0.52472 10.46221 -0.019426 0.031135 0.022484 4.09181 5.05824 7.91916 0.025078 -0.027702 0.005894 12.15131 4.49276 7.91916 0.025078 0.027702 0.005894 3.96047 9.24788 9.16206 -0.013732 -0.045710 -0.025810 12.01997 0.30312 9.16206 -0.013732 0.045710 -0.025810 11.84190 5.60515 10.86802 0.095543 0.053631 0.024434 3.78240 3.94585 10.86802 0.095543 -0.053631 0.024434 11.57652 8.96543 6.34877 0.005418 0.019065 -0.013975 3.51702 0.58557 6.34877 0.005418 -0.019065 -0.013975 5.12384 3.08011 10.88058 -0.043017 0.017056 0.013504 13.18334 6.47089 10.88058 -0.043017 -0.017056 0.013504 5.02897 0.81201 6.67167 -0.002248 -0.081510 -0.037309 13.08847 8.73899 6.67167 -0.002248 0.081510 -0.037309 0.33489 0.88788 13.62885 -0.155584 -0.031389 0.042585 8.39439 8.66312 13.62885 -0.155584 0.031389 0.042585 0.44103 3.73817 3.83514 -0.111368 0.014058 -0.054692 8.50053 5.81283 3.83514 -0.111368 -0.014058 -0.054692 7.21836 5.14256 3.29985 0.011665 0.112116 0.063253 15.27786 4.40844 3.29985 0.011665 -0.112116 0.063253 6.96957 9.18428 14.01689 0.095205 0.000068 -0.032275 15.02907 0.36672 14.01689 0.095205 -0.000068 -0.032275 12.25272 3.38470 4.63190 0.021026 -0.053380 -0.024447 4.19322 6.16630 4.63190 0.021026 0.053380 -0.024447 12.26807 1.36941 12.58180 0.037374 -0.028712 0.014680 4.20857 8.18159 12.58180 0.037374 0.028712 0.014680 4.19457 6.60647 12.59524 0.008591 -0.021840 0.011168 12.25407 2.94453 12.59524 0.008591 0.021840 0.011168 4.14836 7.71552 4.41278 -0.016294 -0.032647 0.001877 12.20786 1.83548 4.41278 -0.016294 0.032647 0.001877 6.06711 5.30145 13.87761 0.019758 -0.004127 -0.059474 14.12661 4.24955 13.87761 0.019758 0.004127 -0.059474 7.51007 8.97175 3.18418 0.041261 -0.061320 -0.098366 15.56957 0.57925 3.18418 0.041261 0.061320 -0.098366 6.77503 4.46034 12.76475 -0.002735 0.004068 -0.015838 14.83453 5.09066 12.76475 -0.002735 -0.004068 -0.015838 6.92464 0.42492 4.20250 -0.056019 -0.028338 0.070809 14.98414 9.12608 4.20250 -0.056019 0.028338 0.070809 5.49933 6.52078 9.83535 0.034623 -0.023214 0.001990 13.55883 3.03022 9.83535 0.034623 0.023214 0.001990 5.40242 7.98082 7.24848 -0.015030 0.001443 -0.011247 13.46192 1.57018 7.24848 -0.015030 -0.001443 -0.011247 6.89585 5.74178 9.82601 -0.029789 0.007441 -0.008791 14.95535 3.80922 9.82601 -0.029789 -0.007441 -0.008791 6.82647 8.71185 7.28106 0.046593 0.031835 0.041239 14.88597 0.83915 7.28106 0.046593 -0.031835 0.041239 9.36001 6.10086 12.01523 0.006737 -0.024625 0.011739 1.30051 3.45014 12.01523 0.006737 0.024625 0.011739 9.24844 8.39458 5.39265 -0.025249 -0.052959 -0.007947 1.18894 1.15642 5.39265 -0.025249 0.052959 -0.007947 9.27686 6.94946 6.06470 -0.067735 0.126077 0.048240 1.21736 2.60154 6.06470 -0.067735 -0.126077 0.048240 9.43054 7.66706 11.82409 0.049794 0.018229 -0.008601 1.37104 1.88394 11.82409 0.049794 -0.018229 -0.008601 7.13513 5.27645 6.98869 -0.015309 0.030514 0.015230 15.19463 4.27455 6.98869 -0.015309 -0.030514 0.015230 7.21030 9.12135 10.31599 0.009386 0.009223 -0.046921 15.26980 0.42965 10.31599 0.009386 -0.009223 -0.046921 6.68949 4.58881 5.65204 -0.042488 -0.061769 -0.105278 14.74899 4.96219 5.65204 -0.042488 0.061769 -0.105278 6.68944 0.40200 11.55208 0.007084 -0.027032 -0.048073 14.74894 9.14900 11.55208 0.007084 0.027032 -0.048073 ----------------------------------------------------------------------------------- total drift: 0.092796 0.000000 0.034739 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.8986560600 eV energy without entropy= -647.8986560600 energy(sigma->0) = -647.89865606 d Force = 0.8162336E-02[ 0.619E-02, 0.101E-01] d Energy = 0.8438826E-02-0.276E-03 d Force =-0.2310561E+02[-0.231E+02,-0.231E+02] d Ewald =-0.2310565E+02 0.366E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008439 1 .order -0.008162 -0.010135 -0.006190 (g-gl).g = 0.507E-01 g.g = 0.695E-01 gl.gl = 0.987E-01 g(Force) = 0.695E-01 g(Stress)= 0.000E+00 ortho = 0.625E-03 gamma = 0.51327 trial = 0.14507 opt step = 0.37266 (harmonic = 0.37266) maximal distance =0.02575677 next E = -647.903235 (d E = -0.01302) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4857485E-02 (-0.5071256E+00) number of electron 479.9999903 magnetization augmentation part 17.5060922 magnetization free energy = -0.640288414321E+03 energy without entropy= -0.640288414321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1085137E-01 (-0.1155618E-01) number of electron 479.9999903 magnetization augmentation part 17.5049152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9019 0.9019 free energy = -0.640299265688E+03 energy without entropy= -0.640299265688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3441037E-03 (-0.1738539E-03) number of electron 479.9999903 magnetization augmentation part 17.5062241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5721 1.0208 2.1233 free energy = -0.640298921584E+03 energy without entropy= -0.640298921584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.6006915E-04 (-0.1969005E-03) number of electron 479.9999903 magnetization augmentation part 17.5076096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 2.2974 0.9643 0.8050 free energy = -0.640298981653E+03 energy without entropy= -0.640298981653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3740174E-04 (-0.3313816E-04) number of electron 479.9999903 magnetization augmentation part 17.5076096 magnetization free energy = -0.640299019055E+03 energy without entropy= -0.640299019055E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1246 2 -40.1246 3 -39.5317 4 -39.5317 5 -38.8830 6 -38.8830 7 -42.7164 8 -42.7164 9 -43.6135 10 -43.6135 11 -42.5471 12 -42.5471 13 -97.5422 14 -97.5422 15 -97.7854 16 -97.7854 17 -96.4136 18 -96.4136 19 -97.5947 20 -97.5947 21 -96.6357 22 -96.6357 23 -97.4476 24 -97.4476 25 -96.6091 26 -96.6091 27 -97.6688 28 -97.6688 29 -97.7013 30 -97.7013 31 -79.1707 32 -79.1707 33 -79.0805 34 -79.0805 35 -78.9048 36 -78.9048 37 -78.7103 38 -78.7103 39 -79.5991 40 -79.5991 41 -78.1938 42 -78.1938 43 -79.7667 44 -79.7667 45 -79.1735 46 -79.1735 47 -79.5465 48 -79.5465 49 -78.5602 50 -78.5602 51 -80.0945 52 -80.0945 53 -78.7823 54 -78.7823 55 -79.5170 56 -79.5170 57 -78.7247 58 -78.7247 59 -79.6865 60 -79.6865 61 -78.4140 62 -78.4140 63 -79.3454 64 -79.3454 65 -78.5058 66 -78.5058 67 -42.5752 68 -42.5752 69 -42.5594 70 -42.5594 71 -42.5832 72 -42.5832 73 -42.6169 74 -42.6169 75 -42.4364 76 -42.4364 77 -41.8060 78 -41.8060 79 -42.3952 80 -42.3952 81 -42.3491 82 -42.3491 83 -41.3616 84 -41.3616 85 -42.9597 86 -42.9597 87 -41.4153 88 -41.4153 89 -43.2969 90 -43.2969 91 -42.7006 92 -42.7006 93 -43.1894 94 -43.1894 95 -43.4057 96 -43.4057 97 -43.0340 98 -43.0340 99 -42.9422 100 -42.9422 101 -42.0005 102 -42.0005 103 -41.8007 104 -41.8007 105 -42.9669 106 -42.9669 107 -42.7919 108 -42.7919 109 -44.0335 110 -44.0335 111 -41.8903 112 -41.8903 113 -43.3157 114 -43.3157 115 -42.3499 116 -42.3499 117 -42.6478 118 -42.6478 119 -42.2390 120 -42.2390 121 -42.7246 122 -42.7246 123 -41.6967 124 -41.6967 125 -42.9920 126 -42.9920 127 -43.3566 128 -43.3566 129 -41.7899 130 -41.7899 131 -42.6533 132 -42.6533 133 -42.1527 134 -42.1527 135 -42.8933 136 -42.8933 137 -41.8412 138 -41.8412 E-fermi : -3.6836 XC(G=0): -3.6623 alpha+bet : -2.6498 Fermi energy: -3.6836430232 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8453 2.00000 2 -32.8453 2.00000 3 -32.2472 2.00000 4 -32.2472 2.00000 5 -31.6031 2.00000 6 -31.6031 2.00000 7 -24.7418 2.00000 8 -24.7415 2.00000 9 -24.4550 2.00000 10 -24.4536 2.00000 11 -24.3041 2.00000 12 -24.2950 2.00000 13 -24.2475 2.00000 14 -24.2314 2.00000 15 -24.1426 2.00000 16 -24.1414 2.00000 17 -24.0054 2.00000 18 -24.0009 2.00000 19 -23.9289 2.00000 20 -23.9288 2.00000 21 -23.8362 2.00000 22 -23.8360 2.00000 23 -23.7868 2.00000 24 -23.7850 2.00000 25 -23.7288 2.00000 26 -23.7258 2.00000 27 -23.5147 2.00000 28 -23.5144 2.00000 29 -23.4522 2.00000 30 -23.4518 2.00000 31 -23.3404 2.00000 32 -23.3403 2.00000 33 -23.2917 2.00000 34 -23.2914 2.00000 35 -23.1277 2.00000 36 -23.1277 2.00000 37 -23.0793 2.00000 38 -23.0781 2.00000 39 -22.9598 2.00000 40 -22.9593 2.00000 41 -22.7110 2.00000 42 -22.7107 2.00000 43 -17.4248 2.00000 44 -17.4206 2.00000 45 -17.3374 2.00000 46 -17.3354 2.00000 47 -17.2857 2.00000 48 -17.2782 2.00000 49 -17.2089 2.00000 50 -17.2030 2.00000 51 -17.1209 2.00000 52 -17.1117 2.00000 53 -17.0484 2.00000 54 -17.0370 2.00000 55 -16.3757 2.00000 56 -16.3752 2.00000 57 -16.2487 2.00000 58 -16.2486 2.00000 59 -16.2175 2.00000 60 -16.2116 2.00000 61 -16.2044 2.00000 62 -16.1969 2.00000 63 -16.1941 2.00000 64 -16.1893 2.00000 65 -16.0275 2.00000 66 -16.0258 2.00000 67 -15.7281 2.00000 68 -15.7243 2.00000 69 -15.7063 2.00000 70 -15.7060 2.00000 71 -15.6868 2.00000 72 -15.6829 2.00000 73 -15.0835 2.00000 74 -15.0827 2.00000 75 -15.0538 2.00000 76 -15.0532 2.00000 77 -15.0183 2.00000 78 -15.0178 2.00000 79 -12.4277 2.00000 80 -12.4257 2.00000 81 -12.2881 2.00000 82 -12.2682 2.00000 83 -12.0958 2.00000 84 -12.0708 2.00000 85 -12.0499 2.00000 86 -12.0396 2.00000 87 -11.9479 2.00000 88 -11.9143 2.00000 89 -11.8416 2.00000 90 -11.8359 2.00000 91 -11.7456 2.00000 92 -11.7314 2.00000 93 -11.6966 2.00000 94 -11.6961 2.00000 95 -11.6561 2.00000 96 -11.6458 2.00000 97 -11.4973 2.00000 98 -11.4961 2.00000 99 -11.4102 2.00000 100 -11.4063 2.00000 101 -11.3465 2.00000 102 -11.3288 2.00000 103 -11.2385 2.00000 104 -11.2295 2.00000 105 -11.1595 2.00000 106 -11.1595 2.00000 107 -11.0571 2.00000 108 -11.0468 2.00000 109 -10.9439 2.00000 110 -10.8253 2.00000 111 -10.7396 2.00000 112 -10.6517 2.00000 113 -10.5901 2.00000 114 -10.5893 2.00000 115 -10.3252 2.00000 116 -10.2873 2.00000 117 -9.8045 2.00000 118 -9.7466 2.00000 119 -9.4287 2.00000 120 -9.4235 2.00000 121 -9.3940 2.00000 122 -9.3567 2.00000 123 -9.3371 2.00000 124 -9.2375 2.00000 125 -9.0666 2.00000 126 -9.0524 2.00000 127 -8.8750 2.00000 128 -8.8626 2.00000 129 -8.8445 2.00000 130 -8.8215 2.00000 131 -8.8022 2.00000 132 -8.7286 2.00000 133 -8.7195 2.00000 134 -8.6534 2.00000 135 -8.6130 2.00000 136 -8.5939 2.00000 137 -8.4751 2.00000 138 -8.4693 2.00000 139 -8.3496 2.00000 140 -8.3353 2.00000 141 -8.2811 2.00000 142 -8.1969 2.00000 143 -8.1511 2.00000 144 -8.0725 2.00000 145 -7.9464 2.00000 146 -7.9429 2.00000 147 -7.9341 2.00000 148 -7.9321 2.00000 149 -7.8567 2.00000 150 -7.7365 2.00000 151 -7.0836 2.00000 152 -7.0733 2.00000 153 -6.9141 2.00000 154 -6.9018 2.00000 155 -6.8784 2.00000 156 -6.8489 2.00000 157 -6.7302 2.00000 158 -6.6885 2.00000 159 -6.5623 2.00000 160 -6.5272 2.00000 161 -6.4793 2.00000 162 -6.4432 2.00000 163 -6.3016 2.00000 164 -6.2891 2.00000 165 -6.2576 2.00000 166 -6.2482 2.00000 167 -6.2270 2.00000 168 -6.1696 2.00000 169 -6.1586 2.00000 170 -6.1376 2.00000 171 -5.9332 2.00000 172 -5.9213 2.00000 173 -5.8641 2.00000 174 -5.8040 2.00000 175 -5.7466 2.00000 176 -5.7263 2.00000 177 -5.7044 2.00000 178 -5.6847 2.00000 179 -5.6785 2.00000 180 -5.6476 2.00000 181 -5.6303 2.00000 182 -5.6113 2.00000 183 -5.5644 2.00000 184 -5.5629 2.00000 185 -5.5484 2.00000 186 -5.5226 2.00000 187 -5.5066 2.00000 188 -5.4815 2.00000 189 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-.353E+01 -.568E+00 0.711E+01 0.317E-03 0.338E-03 -.390E-03 -.315E+02 0.787E+01 0.743E+01 0.351E+02 -.847E+01 -.146E+02 -.353E+01 0.568E+00 0.711E+01 0.317E-03 -.338E-03 -.390E-03 0.479E+01 0.691E+02 0.110E+03 -.512E+01 -.763E+02 -.114E+03 0.274E+00 0.703E+01 0.377E+01 0.281E-03 0.124E-02 0.239E-02 0.479E+01 -.691E+02 0.110E+03 -.512E+01 0.763E+02 -.114E+03 0.274E+00 -.703E+01 0.377E+01 0.281E-03 -.124E-02 0.239E-02 0.995E+01 -.693E+02 -.120E+03 -.107E+02 0.764E+02 0.122E+03 0.752E+00 -.704E+01 -.288E+01 0.229E-03 0.428E-03 -.114E-02 0.995E+01 0.693E+02 -.120E+03 -.107E+02 -.764E+02 0.122E+03 0.752E+00 0.704E+01 -.288E+01 0.229E-03 -.428E-03 -.114E-02 ----------------------------------------------------------------------------------------------- -.355E+02 -.301E-10 -.120E+03 -.297E-12 0.142E-12 -.274E-11 0.356E+02 0.000E+00 0.120E+03 -.229E-01 0.428E-11 0.284E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.99385 2.24742 3.99484 -0.019180 -0.020526 0.019922 12.05335 7.30358 3.99484 -0.019180 0.020526 0.019922 1.15474 7.06979 6.52898 0.013583 0.000506 -0.024100 9.21424 2.48121 6.52898 0.013583 -0.000506 -0.024100 1.40517 7.24754 10.71913 0.019333 -0.012571 -0.040559 9.46467 2.30346 10.71913 0.019333 0.012571 -0.040559 4.07356 2.38008 8.57420 0.002010 0.181773 -0.089252 12.13306 7.17092 8.57420 0.002010 -0.181773 -0.089252 6.72124 7.22991 5.06932 0.031720 -0.019981 -0.008367 14.78074 2.32109 5.06932 0.031720 0.019981 -0.008367 6.79816 7.20073 12.14561 0.011699 0.017038 0.020846 14.85766 2.35027 12.14561 0.011699 -0.017038 0.020846 11.90899 2.36761 8.39119 -0.018097 -0.037333 0.005868 3.84949 7.18339 8.39119 -0.018097 0.037333 0.005868 2.49561 9.19217 4.66729 -0.029119 -0.014717 -0.021332 10.55511 0.35883 4.66729 -0.029119 0.014717 -0.021332 2.77262 5.02649 12.26483 0.017350 0.023702 0.021337 10.83212 4.52451 12.26483 0.017350 -0.023702 0.021337 2.46213 4.69322 4.83155 0.029092 0.038098 0.014975 10.52163 4.85778 4.83155 0.029092 -0.038098 0.014975 2.55229 0.14764 12.22637 0.003139 0.002153 0.033935 10.61179 9.40336 12.22637 0.003139 -0.002153 0.033935 6.89736 2.72381 4.34995 0.056939 0.009629 0.002672 14.95686 6.82719 4.34995 0.056939 -0.009629 0.002672 6.70157 2.44823 12.06442 0.002799 -0.013374 0.038095 14.76107 7.10277 12.06442 0.002799 0.013374 0.038095 0.22320 9.45070 8.50488 0.030633 0.021254 -0.039540 8.28270 0.10030 8.50488 0.030633 -0.021254 -0.039540 0.16850 4.96174 8.64325 0.015182 0.035755 0.014038 8.22800 4.58926 8.64325 0.015182 -0.035755 0.014038 2.01271 2.46182 8.33203 0.027113 -0.015292 -0.025401 10.07221 7.08918 8.33203 0.027113 0.015292 -0.025401 6.14168 2.29493 8.29887 -0.028803 -0.032415 0.010184 14.20118 7.25607 8.29887 -0.028803 0.032415 0.010184 4.08887 4.16825 7.48851 -0.066683 -0.005212 0.003981 12.14837 5.38275 7.48851 -0.066683 0.005212 0.003981 3.98167 0.60260 9.54377 0.014640 -0.053294 0.032624 12.04117 8.94840 9.54377 0.014640 0.053294 0.032624 4.15415 1.24801 6.70612 -0.032376 -0.033428 0.006076 12.21365 8.30299 6.70612 -0.032376 0.033428 0.006076 4.38574 3.39935 10.28691 0.064222 -0.052186 -0.034610 12.44524 6.15165 10.28691 0.064222 0.052186 -0.034610 7.61030 6.02361 3.47963 -0.015914 -0.007088 0.042482 15.66980 3.52739 3.47963 -0.015914 0.007088 0.042482 7.48180 8.37634 13.82923 0.073817 -0.003599 -0.012880 15.54130 1.17466 13.82923 0.073817 0.003599 -0.012880 4.76994 6.95066 4.44868 0.033132 -0.040742 -0.001581 12.82944 2.60034 4.44868 0.033132 0.040742 -0.001581 4.79763 7.39552 12.67664 -0.040292 0.042141 0.011144 12.85713 2.15548 12.67664 -0.040292 -0.042141 0.011144 6.87962 9.02881 3.91744 -0.003224 0.039162 0.006530 14.93912 0.52219 3.91744 -0.003224 -0.039162 0.006530 6.71483 5.37393 13.16009 0.010352 0.007061 0.013787 14.77433 4.17707 13.16009 0.010352 -0.007061 0.013787 6.10272 8.40017 6.66971 0.044619 0.038534 0.060666 14.16222 1.15083 6.66971 0.044619 -0.038534 0.060666 6.33052 6.36970 10.33300 -0.037158 0.030475 0.045390 14.39002 3.18130 10.33300 -0.037158 -0.030475 0.045390 8.72264 7.56763 5.54677 0.018132 -0.023040 0.008119 0.66314 1.98337 5.54677 0.018132 0.023040 0.008119 8.81570 6.88848 11.76160 -0.006506 -0.007088 -0.026126 0.75620 2.66252 11.76160 -0.006506 0.007088 -0.026126 6.70907 5.46251 6.11098 0.048567 0.005836 0.113780 14.76857 4.08849 6.11098 0.048567 -0.005836 0.113780 6.77170 9.03144 11.18833 -0.031112 -0.025891 -0.043352 14.83120 0.51956 11.18833 -0.031112 0.025891 -0.043352 9.54831 6.29574 8.59991 -0.011426 -0.025364 -0.015372 1.48881 3.25526 8.59991 -0.011426 0.025364 -0.015372 9.53512 7.88055 8.57592 -0.051184 0.046983 0.004574 1.47562 1.67045 8.57592 -0.051184 -0.046983 0.004574 6.65959 3.10583 8.52422 -0.008564 -0.051815 -0.011363 14.71909 6.44517 8.52422 -0.008564 0.051815 -0.011363 6.68531 1.53265 8.61144 0.037093 0.057295 -0.022105 14.74481 8.01835 8.61144 0.037093 -0.057295 -0.022105 11.60205 5.26216 6.67368 0.039168 0.022605 0.001729 3.54255 4.28884 6.67368 0.039168 -0.022605 0.001729 11.66246 9.02653 10.46429 -0.021304 -0.020343 0.026770 3.60296 0.52447 10.46429 -0.021304 0.020343 0.026770 4.09264 5.05695 7.91865 0.028882 -0.048864 0.004488 12.15214 4.49405 7.91865 0.028882 0.048864 0.004488 3.96011 9.24777 9.16231 -0.017798 -0.031243 -0.005603 12.01961 0.30323 9.16231 -0.017798 0.031243 -0.005603 11.84311 5.60511 10.86621 0.033921 -0.000763 0.075697 3.78361 3.94589 10.86621 0.033921 0.000763 0.075697 11.57005 8.97168 6.35119 0.097924 -0.095757 0.035935 3.51055 0.57932 6.35119 0.097924 0.095757 0.035935 5.12467 3.07965 10.88049 -0.122676 0.052745 -0.049555 13.18417 6.47135 10.88049 -0.122676 -0.052745 -0.049555 5.02366 0.79832 6.67596 -0.007208 -0.067388 -0.035182 13.08316 8.75268 6.67596 -0.007208 0.067388 -0.035182 0.33953 0.88362 13.62213 -0.155870 -0.024401 0.043065 8.39903 8.66738 13.62213 -0.155870 0.024401 0.043065 0.44690 3.73124 3.83905 0.006246 0.046752 -0.011740 8.50640 5.81976 3.83905 0.006246 -0.046752 -0.011740 7.23292 5.13244 3.31106 0.002418 0.095977 0.056484 15.29242 4.41856 3.31106 0.002418 -0.095977 0.056484 6.97630 9.19022 14.01288 0.106549 -0.033087 -0.039480 15.03580 0.36078 14.01288 0.106549 0.033087 -0.039480 12.25215 3.38267 4.62879 0.021033 -0.043661 -0.023074 4.19265 6.16833 4.62879 0.021033 0.043661 -0.023074 12.26861 1.36806 12.58270 0.032299 -0.034584 0.013059 4.20911 8.18294 12.58270 0.032299 0.034584 0.013059 4.19510 6.60826 12.59418 -0.003789 -0.034350 0.007762 12.25460 2.94274 12.59418 -0.003789 0.034350 0.007762 4.14797 7.71648 4.41303 -0.037846 0.004622 -0.001302 12.20747 1.83452 4.41303 -0.037846 -0.004622 -0.001302 6.05826 5.30156 13.87231 -0.015346 -0.007123 -0.021580 14.11776 4.24944 13.87231 -0.015346 0.007123 -0.021580 7.51257 8.97447 3.18338 0.046746 -0.047577 -0.101064 15.57207 0.57653 3.18338 0.046746 0.047577 -0.101064 6.77504 4.46151 12.76470 -0.006211 0.030354 -0.001045 14.83454 5.08949 12.76470 -0.006211 -0.030354 -0.001045 6.92590 0.42638 4.20379 -0.045459 0.001485 0.069924 14.98540 9.12462 4.20379 -0.045459 -0.001485 0.069924 5.49961 6.52227 9.83443 0.006298 -0.023331 -0.019921 13.55911 3.02873 9.83443 0.006298 0.023331 -0.019921 5.40269 7.98041 7.24700 -0.036461 -0.014500 0.006840 13.46219 1.57059 7.24700 -0.036461 0.014500 0.006840 6.89604 5.74312 9.82704 -0.013145 -0.021243 -0.037899 14.95554 3.80788 9.82704 -0.013145 0.021243 -0.037899 6.82753 8.71222 7.28040 -0.019350 0.005306 -0.011621 14.88703 0.83878 7.28040 -0.019350 -0.005306 -0.011621 9.35938 6.09716 12.01321 -0.009668 0.007155 0.000555 1.29988 3.45384 12.01321 -0.009668 -0.007155 0.000555 9.24727 8.39656 5.39248 -0.038640 -0.067802 -0.006460 1.18777 1.15444 5.39248 -0.038640 0.067802 -0.006460 9.27300 6.96000 6.08043 -0.041953 0.093939 0.074964 1.21350 2.59100 6.08043 -0.041953 -0.093939 0.074964 9.43032 7.66470 11.82309 0.041187 0.002496 -0.009138 1.37082 1.88630 11.82309 0.041187 -0.002496 -0.009138 7.13309 5.27849 6.99108 -0.025672 0.027752 -0.006311 15.19259 4.27251 6.99108 -0.025672 -0.027752 -0.006311 7.21011 9.12183 10.31292 -0.009556 0.009574 -0.009385 15.26961 0.42917 10.31292 -0.009556 -0.009574 -0.009385 6.68761 4.59099 5.65354 -0.043255 -0.089099 -0.111420 14.74711 4.96001 5.65354 -0.043255 0.089099 -0.111420 6.68894 0.40109 11.55000 0.003009 0.026189 -0.030580 14.74844 9.14991 11.55000 0.003009 -0.026189 -0.030580 ----------------------------------------------------------------------------------- total drift: 0.134162 -0.000000 0.021313 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.9059551840 eV energy without entropy= -647.9059551840 energy(sigma->0) = -647.90595518 d Force = 0.6822496E-02[ 0.393E-02, 0.971E-02] d Energy = 0.7299124E-02-0.477E-03 d Force =-0.3612981E+02[-0.361E+02,-0.362E+02] d Ewald =-0.3612993E+02 0.117E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5009016E-01 (-0.2021070E+01) number of electron 479.9999953 magnetization augmentation part 17.5040295 magnetization free energy = -0.640248891498E+03 energy without entropy= -0.640248891498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4309571E-01 (-0.4549555E-01) number of electron 479.9999952 magnetization augmentation part 17.5026224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8924 0.8924 free energy = -0.640291987205E+03 energy without entropy= -0.640291987205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1503004E-02 (-0.6437486E-03) number of electron 479.9999952 magnetization augmentation part 17.5042963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5878 1.0178 2.1578 free energy = -0.640290484201E+03 energy without entropy= -0.640290484201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.8920902E-05 (-0.7944406E-03) number of electron 479.9999952 magnetization augmentation part 17.5065058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3544 2.2951 0.9792 0.7888 free energy = -0.640290475280E+03 energy without entropy= -0.640290475280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6935701E-04 (-0.1336753E-03) number of electron 479.9999952 magnetization augmentation part 17.5057014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 2.4591 1.0552 1.0552 0.7896 free energy = -0.640290544637E+03 energy without entropy= -0.640290544637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2939606E-04 (-0.3803833E-04) number of electron 479.9999952 magnetization augmentation part 17.5057014 magnetization free energy = -0.640290574033E+03 energy without entropy= -0.640290574033E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1212 2 -40.1212 3 -39.5359 4 -39.5359 5 -38.8916 6 -38.8916 7 -42.7324 8 -42.7324 9 -43.6362 10 -43.6362 11 -42.5634 12 -42.5634 13 -97.5441 14 -97.5441 15 -97.7973 16 -97.7973 17 -96.4205 18 -96.4205 19 -97.5792 20 -97.5792 21 -96.6551 22 -96.6551 23 -97.4483 24 -97.4483 25 -96.6269 26 -96.6269 27 -97.6922 28 -97.6922 29 -97.7024 30 -97.7024 31 -79.2179 32 -79.2179 33 -79.0938 34 -79.0938 35 -78.8909 36 -78.8909 37 -78.7264 38 -78.7264 39 -79.5891 40 -79.5891 41 -78.2061 42 -78.2061 43 -79.7455 44 -79.7455 45 -79.1620 46 -79.1620 47 -79.5459 48 -79.5459 49 -78.5728 50 -78.5728 51 -80.1020 52 -80.1020 53 -78.7893 54 -78.7893 55 -79.5329 56 -79.5329 57 -78.7365 58 -78.7365 59 -79.6980 60 -79.6980 61 -78.4310 62 -78.4310 63 -79.3492 64 -79.3492 65 -78.5162 66 -78.5162 67 -42.6530 68 -42.6530 69 -42.6433 70 -42.6433 71 -42.5980 72 -42.5980 73 -42.6245 74 -42.6245 75 -42.3719 76 -42.3719 77 -41.8306 78 -41.8306 79 -42.3752 80 -42.3752 81 -42.3542 82 -42.3542 83 -41.4304 84 -41.4304 85 -42.8701 86 -42.8701 87 -41.3654 88 -41.3654 89 -43.2721 90 -43.2721 91 -42.6821 92 -42.6821 93 -43.2427 94 -43.2427 95 -43.3718 96 -43.3718 97 -43.0092 98 -43.0092 99 -42.9284 100 -42.9284 101 -42.0237 102 -42.0237 103 -41.8232 104 -41.8232 105 -42.9925 106 -42.9925 107 -42.8196 108 -42.8196 109 -44.0468 110 -44.0468 111 -41.8873 112 -41.8873 113 -43.3486 114 -43.3486 115 -42.3766 116 -42.3766 117 -42.6781 118 -42.6781 119 -42.2724 120 -42.2724 121 -42.6888 122 -42.6888 123 -41.6896 124 -41.6896 125 -42.9865 126 -42.9865 127 -43.3736 128 -43.3736 129 -41.7977 130 -41.7977 131 -42.6456 132 -42.6456 133 -42.1414 134 -42.1414 135 -42.9082 136 -42.9082 137 -41.8917 138 -41.8917 E-fermi : -3.8004 XC(G=0): -3.6614 alpha+bet : -2.6498 Fermi energy: -3.8004100566 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8416 2.00000 2 -32.8416 2.00000 3 -32.2515 2.00000 4 -32.2515 2.00000 5 -31.6119 2.00000 6 -31.6119 2.00000 7 -24.7539 2.00000 8 -24.7537 2.00000 9 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0.992E+01 -.696E+02 -.120E+03 -.107E+02 0.769E+02 0.123E+03 0.747E+00 -.713E+01 -.293E+01 0.619E-04 0.256E-03 -.173E-02 0.992E+01 0.696E+02 -.120E+03 -.107E+02 -.769E+02 0.123E+03 0.747E+00 0.713E+01 -.293E+01 0.619E-04 -.256E-03 -.173E-02 ----------------------------------------------------------------------------------------------- -.351E+02 -.688E-10 -.124E+03 0.142E-12 -.995E-13 -.597E-12 0.352E+02 0.000E+00 0.124E+03 -.385E-01 0.344E-11 0.316E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.99238 2.24713 4.00018 -0.018312 -0.023873 0.029117 12.05188 7.30387 4.00018 -0.018312 0.023873 0.029117 1.15088 7.06704 6.52798 0.013121 -0.004141 -0.022197 9.21038 2.48396 6.52798 0.013121 0.004141 -0.022197 1.40252 7.24909 10.71717 0.026755 -0.014933 -0.040191 9.46202 2.30191 10.71717 0.026755 0.014933 -0.040191 4.07360 2.37507 8.57495 -0.003981 0.208677 -0.103707 12.13310 7.17593 8.57495 -0.003981 -0.208677 -0.103707 6.72185 7.22750 5.06455 0.031239 -0.012982 0.005699 14.78135 2.32350 5.06455 0.031239 0.012982 0.005699 6.80007 7.20100 12.14287 -0.003562 0.036629 0.030008 14.85957 2.35000 12.14287 -0.003562 -0.036629 0.030008 11.90917 2.36836 8.39101 -0.021503 -0.044094 0.005354 3.84967 7.18264 8.39101 -0.021503 0.044094 0.005354 2.48900 9.18742 4.66815 -0.027992 -0.001118 -0.011656 10.54850 0.36358 4.66815 -0.027992 0.001118 -0.011656 2.77499 5.03022 12.25780 0.005971 0.027407 0.037259 10.83449 4.52078 12.25780 0.005971 -0.027407 0.037259 2.46957 4.69926 4.83098 0.039015 0.041651 0.021200 10.52907 4.85174 4.83098 0.039015 -0.041651 0.021200 2.54543 0.14840 12.22852 -0.003175 0.008030 0.036532 10.60493 9.40260 12.22852 -0.003175 -0.008030 0.036532 6.89541 2.73322 4.34559 0.060667 0.012910 0.005256 14.95491 6.81778 4.34559 0.060667 -0.012910 0.005256 6.70248 2.44848 12.06353 -0.011020 0.000800 0.032899 14.76198 7.10252 12.06353 -0.011020 -0.000800 0.032899 0.22311 9.45202 8.50477 0.025454 0.023711 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----------------------------------------------------------------------------------- total drift: 0.088579 -0.000000 -0.068314 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.9001346343 eV energy without entropy= -647.9001346343 energy(sigma->0) = -647.90013463 d Force =-0.5234939E-02[-0.183E-01, 0.787E-02] d Energy =-0.5820550E-02 0.586E-03 d Force =-0.7181738E+02[-0.715E+02,-0.721E+02] d Ewald =-0.7181800E+02 0.612E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1176099E-01 (-0.9868136E+00) number of electron 479.9999916 magnetization augmentation part 17.5090529 magnetization free energy = -0.640278783644E+03 energy without entropy= -0.640278783644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2152356E-01 (-0.2287508E-01) number of electron 479.9999917 magnetization augmentation part 17.5117580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8758 0.8758 free energy = -0.640300307206E+03 energy without entropy= -0.640300307206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8411167E-03 (-0.3494873E-03) number of electron 479.9999917 magnetization augmentation part 17.5083458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5407 1.0196 2.0617 free energy = -0.640299466089E+03 energy without entropy= -0.640299466089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5299869E-04 (-0.4331566E-03) number of electron 479.9999917 magnetization augmentation part 17.5050605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 2.2494 0.9310 0.8410 free energy = -0.640299519088E+03 energy without entropy= -0.640299519088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1901409E-04 (-0.6682043E-04) number of electron 479.9999917 magnetization augmentation part 17.5050605 magnetization free energy = -0.640299538102E+03 energy without entropy= -0.640299538102E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1229 2 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-------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 94203.99195 95261.63330************ -0.00000 0.00000 78.99837 Hartree101737.43727102075.94043-94677.48436 -0.00000 -0.00000 60.42604 E(xc) -2037.97472 -2033.01239 -2042.28595 -0.00000 0.00000 0.27857 Local ************************193860.97849 0.00000 -0.00000 -140.05473 n-local 79.53077 82.75568 76.42987 0.00000 -0.00000 -0.23917 augment -44.17815 -56.49806 -32.46243 0.00000 -0.00000 0.12701 Kinetic 8287.82445 8075.71224 8488.56233 0.00000 0.00000 -0.85705 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.53900 -8.58118 -8.20703 0.00000 0.00000 0.07068 ------------------------------------------------------------------------------------- Total -8.89178 -12.91764 -2.81065 0.00000 0.00000 -1.25028 in kB -3.55909 -5.17051 -1.12501 0.00000 0.00000 -0.50045 external pressure = -3.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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0.994E+01 -.694E+02 -.120E+03 -.107E+02 0.765E+02 0.123E+03 0.751E+00 -.707E+01 -.289E+01 -.312E-03 -.587E-03 0.110E-02 0.994E+01 0.694E+02 -.120E+03 -.107E+02 -.765E+02 0.123E+03 0.751E+00 0.707E+01 -.289E+01 -.312E-03 0.587E-03 0.110E-02 ----------------------------------------------------------------------------------------------- -.355E+02 -.738E-10 -.121E+03 -.476E-12 -.256E-12 -.135E-11 0.355E+02 0.000E+00 0.121E+03 0.319E-01 0.381E-11 -.657E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.99341 2.24733 3.99644 -0.018339 -0.020389 0.018872 12.05291 7.30367 3.99644 -0.018339 0.020389 0.018872 1.15358 7.06897 6.52868 0.012850 -0.002231 -0.026205 9.21308 2.48203 6.52868 0.012850 0.002231 -0.026205 1.40437 7.24801 10.71854 0.021059 -0.013317 -0.040129 9.46387 2.30299 10.71854 0.021059 0.013317 -0.040129 4.07357 2.37858 8.57443 -0.000348 0.193980 -0.096460 12.13307 7.17242 8.57443 -0.000348 -0.193980 -0.096460 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----------------------------------------------------------------------------------- total drift: 0.127657 -0.000000 -0.023702 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.9073515680 eV energy without entropy= -647.9073515680 energy(sigma->0) = -647.90735157 d Force = 0.6316141E-02[-0.200E-03, 0.128E-01] d Energy = 0.7216934E-02-0.901E-03 d Force = 0.5019238E+02[ 0.503E+02, 0.500E+02] d Ewald = 0.5019257E+02-0.185E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.2791395E-02 (-0.3236695E+00) number of electron 479.9999933 magnetization augmentation part 17.5060820 magnetization free energy = -0.640302310483E+03 energy without entropy= -0.640302310483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6790338E-02 (-0.7205794E-02) number of electron 479.9999933 magnetization augmentation part 17.5056817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8686 0.8686 free energy = -0.640309100820E+03 energy without entropy= -0.640309100820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2786299E-03 (-0.1000129E-03) number of electron 479.9999933 magnetization augmentation part 17.5066752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5821 1.0187 2.1455 free energy = -0.640308822190E+03 energy without entropy= -0.640308822190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2674759E-04 (-0.1383607E-03) number of electron 479.9999933 magnetization augmentation part 17.5079463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3353 2.2887 0.9935 0.7236 free energy = -0.640308795443E+03 energy without entropy= -0.640308795443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9139236E-05 (-0.2261041E-04) number of electron 479.9999933 magnetization augmentation part 17.5079463 magnetization free energy = -0.640308804582E+03 energy without entropy= -0.640308804582E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1244 2 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0.989E+01 -.694E+02 -.120E+03 -.106E+02 0.765E+02 0.123E+03 0.743E+00 -.706E+01 -.290E+01 0.267E-03 0.539E-03 -.692E-03 0.989E+01 0.694E+02 -.120E+03 -.106E+02 -.765E+02 0.123E+03 0.743E+00 0.706E+01 -.290E+01 0.267E-03 -.539E-03 -.692E-03 ----------------------------------------------------------------------------------------------- -.354E+02 -.291E-10 -.123E+03 -.320E-13 0.711E-13 -.568E-13 0.355E+02 0.000E+00 0.123E+03 0.235E-01 -.575E-11 0.646E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.99265 2.24701 3.99869 -0.017487 -0.021724 0.023687 12.05215 7.30399 3.99869 -0.017487 0.021724 0.023687 1.15224 7.06789 6.52802 0.015383 -0.001305 -0.022025 9.21174 2.48311 6.52802 0.015383 0.001305 -0.022025 1.40358 7.24846 10.71737 0.022766 -0.012035 -0.039731 9.46308 2.30254 10.71737 0.022766 0.012035 -0.039731 4.07359 2.37869 8.57370 -0.002791 0.170472 -0.092156 12.13309 7.17231 8.57370 -0.002791 -0.170472 -0.092156 6.72198 7.22805 5.06600 0.028831 -0.012624 0.003071 14.78148 2.32295 5.06600 0.028831 0.012624 0.003071 6.79955 7.20114 12.14401 0.000004 0.029422 0.027030 14.85905 2.34986 12.14401 0.000004 -0.029422 0.027030 11.90891 2.36769 8.39113 -0.017605 -0.039701 0.002659 3.84941 7.18331 8.39113 -0.017605 0.039701 0.002659 2.49077 9.18882 4.66770 -0.025334 -0.007114 -0.020078 10.55027 0.36218 4.66770 -0.025334 0.007114 -0.020078 2.77440 5.02931 12.26029 0.015106 0.021224 0.027318 10.83390 4.52169 12.26029 0.015106 -0.021224 0.027318 2.46755 4.69776 4.83135 0.031387 0.036973 0.017255 10.52705 4.85324 4.83135 0.031387 -0.036973 0.017255 2.54761 0.14821 12.22820 -0.000729 0.006957 0.033763 10.60711 9.40279 12.22820 -0.000729 -0.006957 0.033763 6.89664 2.73035 4.34702 0.056436 0.011520 0.008142 14.95614 6.82065 4.34702 0.056436 -0.011520 0.008142 6.70218 2.44830 12.06419 -0.001250 -0.009652 0.037322 14.76168 7.10270 12.06419 -0.001250 0.009652 0.037322 0.22345 9.45185 8.50437 0.031641 0.020220 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----------------------------------------------------------------------------------- total drift: 0.124050 -0.000000 -0.041622 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.9176864983 eV energy without entropy= -647.9176864983 energy(sigma->0) = -647.91768650 d Force = 0.1031988E-01[ 0.866E-02, 0.120E-01] d Energy = 0.1033493E-01-0.150E-04 d Force =-0.2984444E+02[-0.298E+02,-0.299E+02] d Ewald =-0.2984447E+02 0.320E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010335 1 .order -0.010320 -0.011982 -0.008658 (g-gl).g = 0.558E-01 g.g = 0.545E-01 gl.gl = 0.695E-01 g(Force) = 0.545E-01 g(Stress)= 0.000E+00 ortho = 0.628E-03 gamma = 0.80181 trial = 0.21792 opt step = 0.78541 (harmonic = 0.78541) maximal distance =0.04680999 next E = -647.928944 (d E = -0.02159) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3466274E-01 (-0.2196839E+01) number of electron 479.9999977 magnetization augmentation part 17.5061112 magnetization free energy = -0.640274132705E+03 energy without entropy= -0.640274132705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4717059E-01 (-0.4963232E-01) number of electron 479.9999976 magnetization augmentation part 17.5052768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 0.8834 free energy = -0.640321303296E+03 energy without entropy= -0.640321303296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1595656E-02 (-0.6592120E-03) number of electron 479.9999976 magnetization augmentation part 17.5067953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6107 1.0147 2.2067 free energy = -0.640319707639E+03 energy without entropy= -0.640319707639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1170136E-04 (-0.9280497E-03) number of electron 479.9999976 magnetization augmentation part 17.5093327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3347 2.3063 0.9926 0.7051 free energy = -0.640319695938E+03 energy without entropy= -0.640319695938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4955285E-04 (-0.1499850E-03) number of electron 479.9999976 magnetization augmentation part 17.5086566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 2.4533 1.0354 1.0354 0.7914 free energy = -0.640319745491E+03 energy without entropy= -0.640319745491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.7396451E-05 (-0.4526438E-04) number of electron 479.9999976 magnetization augmentation part 17.5086566 magnetization free energy = -0.640319738094E+03 energy without entropy= -0.640319738094E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 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----------------------------------------------------------------------------------- total drift: 0.020891 -0.000000 -0.045937 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.9308725429 eV energy without entropy= -647.9308725429 energy(sigma->0) = -647.93087254 d Force = 0.1343008E-01[ 0.432E-02, 0.225E-01] d Energy = 0.1318604E-01 0.244E-03 d Force =-0.7721820E+02[-0.769E+02,-0.776E+02] d Ewald =-0.7721837E+02 0.168E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1093467E-02 (-0.5823629E+00) number of electron 479.9999993 magnetization augmentation part 17.5012482 magnetization free energy = -0.640320838957E+03 energy without entropy= -0.640320838957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1298130E-01 (-0.1370170E-01) number of electron 479.9999993 magnetization augmentation part 17.5006229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8737 0.8737 free energy = -0.640333820256E+03 energy without entropy= -0.640333820256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3854208E-03 (-0.2207580E-03) number of electron 479.9999993 magnetization augmentation part 17.5025947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5183 1.0218 2.0149 free energy = -0.640333434835E+03 energy without entropy= -0.640333434835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.8125770E-04 (-0.2135096E-03) number of electron 479.9999993 magnetization augmentation part 17.5035242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 2.2734 0.9672 0.8664 free energy = -0.640333516093E+03 energy without entropy= -0.640333516093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4525834E-04 (-0.3623779E-04) number of electron 479.9999993 magnetization augmentation part 17.5035242 magnetization free energy = -0.640333561351E+03 energy without entropy= -0.640333561351E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1295 2 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11.17255 0.000570 0.011609 0.026952 14.82365 0.51962 11.17255 0.000570 -0.011609 0.026952 9.54999 6.29600 8.60455 0.007387 -0.005155 -0.031294 1.49049 3.25500 8.60455 0.007387 0.005155 -0.031294 9.53618 7.88149 8.57686 -0.031040 0.023992 -0.002433 1.47668 1.66951 8.57686 -0.031040 -0.023992 -0.002433 6.65307 3.09771 8.52942 -0.010645 0.014869 -0.023566 14.71257 6.45329 8.52942 -0.010645 -0.014869 -0.023566 6.68589 1.53315 8.60876 0.031641 -0.028220 -0.019444 14.74539 8.01785 8.60876 0.031641 0.028220 -0.019444 11.60395 5.26065 6.66906 0.008241 0.019198 -0.048415 3.54445 4.29035 6.66906 0.008241 -0.019198 -0.048415 11.65068 9.02728 10.47525 0.003723 0.028010 -0.038795 3.59118 0.52372 10.47525 0.003723 -0.028010 -0.038795 4.09845 5.04732 7.91679 0.029580 -0.017707 0.019834 12.15795 4.50368 7.91679 0.029580 0.017707 0.019834 3.95693 9.24572 9.16457 -0.037614 -0.013516 0.067895 12.01643 0.30528 9.16457 -0.037614 0.013516 0.067895 11.84862 5.60312 10.86432 0.030714 0.009431 0.004729 3.78912 3.94788 10.86432 0.030714 -0.009431 0.004729 11.55001 8.98935 6.36567 -0.032940 -0.038557 -0.014752 3.49051 0.56165 6.36567 -0.032940 0.038557 -0.014752 5.11895 3.08156 10.87531 0.030497 -0.030386 0.017873 13.17845 6.46944 10.87531 0.030497 0.030386 0.017873 4.99801 0.73489 6.69290 -0.005152 -0.014961 -0.022669 13.05751 8.81611 6.69290 -0.005152 0.014961 -0.022669 0.35483 0.86243 13.59402 0.050460 -0.001983 -0.005832 8.41433 8.68857 13.59402 0.050460 0.001983 -0.005832 0.47940 3.70521 3.85780 0.013770 0.044862 -0.011932 8.53890 5.84579 3.85780 0.013770 -0.044862 -0.011932 7.29631 5.09124 3.36389 -0.067423 0.031313 0.020717 15.35581 4.45976 3.36389 -0.067423 -0.031313 0.020717 7.01261 9.21366 13.99250 -0.043158 0.046580 -0.002696 15.07211 0.33734 13.99250 -0.043158 -0.046580 -0.002696 12.25044 3.37274 4.61381 0.016184 0.037934 -0.008817 4.19094 6.17826 4.61381 0.016184 -0.037934 -0.008817 12.27208 1.35872 12.58739 -0.000508 -0.035562 0.006454 4.21258 8.19228 12.58739 -0.000508 0.035562 0.006454 4.19687 6.61417 12.58981 -0.004716 0.019045 -0.000012 12.25637 2.93683 12.58981 -0.004716 -0.019045 -0.000012 4.14387 7.72199 4.41393 0.015979 0.010606 -0.006979 12.20337 1.82901 4.41393 0.015979 -0.010606 -0.006979 6.01644 5.30148 13.84895 0.003706 0.003937 -0.039499 14.07594 4.24952 13.84895 0.003706 -0.003937 -0.039499 7.52501 8.98505 3.17560 -0.009914 0.049912 -0.002673 15.58451 0.56595 3.17560 -0.009914 -0.049912 -0.002673 6.77452 4.46974 12.76509 -0.002714 0.014120 -0.000319 14.83402 5.08126 12.76509 -0.002714 -0.014120 -0.000319 6.92957 0.43488 4.21367 0.021317 -0.056801 -0.022939 14.98907 9.11612 4.21367 0.021317 0.056801 -0.022939 5.49948 6.52752 9.82786 0.008311 -0.016709 -0.002826 13.55898 3.02348 9.82786 0.008311 0.016709 -0.002826 5.40150 7.97736 7.24131 0.026072 0.011269 -0.003645 13.46100 1.57364 7.24131 0.026072 -0.011269 -0.003645 6.89587 5.74741 9.82865 -0.040756 0.004382 -0.012644 14.95537 3.80359 9.82865 -0.040756 -0.004382 -0.012644 6.82879 8.71339 7.27529 0.001982 0.016242 0.039850 14.88829 0.83761 7.27529 0.001982 -0.016242 0.039850 9.35503 6.08300 12.00364 -0.014657 0.041442 -0.012626 1.29553 3.46800 12.00364 -0.014657 -0.041442 -0.012626 9.23949 8.40147 5.39109 -0.012500 0.020104 -0.030631 1.17999 1.14953 5.39109 -0.012500 -0.020104 -0.030631 9.25410 7.01155 6.15657 -0.035162 0.065270 0.097304 1.19460 2.53945 6.15657 -0.035162 -0.065270 0.097304 9.43101 7.65277 11.81805 0.017833 -0.037968 -0.006824 1.37151 1.89823 11.81805 0.017833 0.037968 -0.006824 7.12297 5.28832 7.00234 -0.000541 -0.042932 0.014790 15.18247 4.26268 7.00234 -0.000541 0.042932 0.014790 7.20790 9.12461 10.30014 -0.009504 0.000795 -0.010741 15.26740 0.42639 10.30014 -0.009504 -0.000795 -0.010741 6.67665 4.59708 5.65511 -0.015358 0.034677 0.031545 14.73615 4.95392 5.65511 -0.015358 -0.034677 0.031545 6.68679 0.40062 11.53933 0.002874 -0.013308 -0.045793 14.74629 9.15038 11.53933 0.002874 0.013308 -0.045793 ----------------------------------------------------------------------------------- total drift: 0.071572 -0.000000 -0.034161 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.9452921551 eV energy without entropy= -647.9452921551 energy(sigma->0) = -647.94529216 d Force = 0.1478193E-01[ 0.820E-02, 0.214E-01] d Energy = 0.1441961E-01 0.362E-03 d Force =-0.3457927E+02[-0.345E+02,-0.347E+02] d Ewald =-0.3457907E+02-0.201E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014420 1 .order -0.014782 -0.021364 -0.008200 (g-gl).g = 0.557E-01 g.g = 0.641E-01 gl.gl = 0.545E-01 g(Force) = 0.641E-01 g(Stress)= 0.000E+00 ortho = 0.760E-02 gamma = 1.02224 trial = 0.29741 opt step = 0.48265 (harmonic = 0.48265) maximal distance =0.03227793 next E = -647.948208 (d E = -0.01734) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2475799E-02 (-0.2257494E+00) number of electron 479.9999996 magnetization augmentation part 17.4986705 magnetization free energy = -0.640331040293E+03 energy without entropy= -0.640331040293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5077828E-02 (-0.5385114E-02) number of electron 479.9999996 magnetization augmentation part 17.4981208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8799 0.8799 free energy = -0.640336118121E+03 energy without entropy= -0.640336118121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1390338E-03 (-0.8607623E-04) number of electron 479.9999996 magnetization augmentation part 17.4994980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5277 1.0189 2.0365 free energy = -0.640335979087E+03 energy without entropy= -0.640335979087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6209411E-04 (-0.8805870E-04) number of electron 479.9999996 magnetization augmentation part 17.4994980 magnetization free energy = -0.640336041181E+03 energy without entropy= -0.640336041181E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1308 2 -40.1308 3 -39.5417 4 -39.5417 5 -38.9108 6 -38.9108 7 -42.7789 8 -42.7789 9 -43.6646 10 -43.6646 11 -42.5861 12 -42.5861 13 -97.5637 14 -97.5637 15 -97.7826 16 -97.7826 17 -96.4667 18 -96.4667 19 -97.5674 20 -97.5674 21 -96.6786 22 -96.6786 23 -97.4688 24 -97.4688 25 -96.6243 26 -96.6243 27 -97.7172 28 -97.7172 29 -97.7295 30 -97.7295 31 -79.2692 32 -79.2692 33 -79.1369 34 -79.1369 35 -78.9529 36 -78.9529 37 -78.7056 38 -78.7056 39 -79.6300 40 -79.6300 41 -78.2604 42 -78.2604 43 -79.7233 44 -79.7233 45 -79.1779 46 -79.1779 47 -79.5303 48 -79.5303 49 -78.5770 50 -78.5770 51 -80.1011 52 -80.1011 53 -78.8131 54 -78.8131 55 -79.5572 56 -79.5572 57 -78.7439 58 -78.7439 59 -79.7154 60 -79.7154 61 -78.4673 62 -78.4673 63 -79.3535 64 -79.3535 65 -78.5183 66 -78.5183 67 -42.6265 68 -42.6265 69 -42.6115 70 -42.6115 71 -42.6494 72 -42.6494 73 -42.6874 74 -42.6874 75 -42.4755 76 -42.4755 77 -41.7994 78 -41.7994 79 -42.4615 80 -42.4615 81 -42.3416 82 -42.3416 83 -41.3873 84 -41.3873 85 -43.0512 86 -43.0512 87 -41.5411 88 -41.5411 89 -43.3040 90 -43.3040 91 -42.6963 92 -42.6963 93 -43.1294 94 -43.1294 95 -43.3116 96 -43.3116 97 -43.0771 98 -43.0771 99 -42.8992 100 -42.8992 101 -42.0313 102 -42.0313 103 -41.8155 104 -41.8155 105 -42.9482 106 -42.9482 107 -42.7943 108 -42.7943 109 -44.0406 110 -44.0406 111 -41.9397 112 -41.9397 113 -43.3143 114 -43.3143 115 -42.3491 116 -42.3491 117 -42.6627 118 -42.6627 119 -42.2522 120 -42.2522 121 -42.7891 122 -42.7891 123 -41.7527 124 -41.7527 125 -43.0314 126 -43.0314 127 -43.3603 128 -43.3603 129 -41.8361 130 -41.8361 131 -42.6784 132 -42.6784 133 -42.1758 134 -42.1758 135 -42.8715 136 -42.8715 137 -41.8385 138 -41.8385 E-fermi : -3.8218 XC(G=0): -3.6628 alpha+bet : -2.6498 Fermi energy: -3.8218155105 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8503 2.00000 2 -32.8503 2.00000 3 -32.2575 2.00000 4 -32.2575 2.00000 5 -31.6313 2.00000 6 -31.6313 2.00000 7 -24.7225 2.00000 8 -24.7220 2.00000 9 -24.4372 2.00000 10 -24.4321 2.00000 11 -24.3535 2.00000 12 -24.3510 2.00000 13 -24.2583 2.00000 14 -24.2501 2.00000 15 -24.1368 2.00000 16 -24.1355 2.00000 17 -24.0280 2.00000 18 -24.0236 2.00000 19 -23.9220 2.00000 20 -23.9213 2.00000 21 -23.8754 2.00000 22 -23.8751 2.00000 23 -23.8571 2.00000 24 -23.8565 2.00000 25 -23.8026 2.00000 26 -23.8000 2.00000 27 -23.5754 2.00000 28 -23.5750 2.00000 29 -23.4780 2.00000 30 -23.4777 2.00000 31 -23.3576 2.00000 32 -23.3575 2.00000 33 -23.2707 2.00000 34 -23.2706 2.00000 35 -23.1376 2.00000 36 -23.1376 2.00000 37 -23.0911 2.00000 38 -23.0895 2.00000 39 -23.0075 2.00000 40 -23.0065 2.00000 41 -22.7964 2.00000 42 -22.7961 2.00000 43 -17.4256 2.00000 44 -17.4205 2.00000 45 -17.3618 2.00000 46 -17.3590 2.00000 47 -17.3309 2.00000 48 -17.3246 2.00000 49 -17.1928 2.00000 50 -17.1848 2.00000 51 -17.1395 2.00000 52 -17.1309 2.00000 53 -17.0644 2.00000 54 -17.0517 2.00000 55 -16.3810 2.00000 56 -16.3806 2.00000 57 -16.2513 2.00000 58 -16.2506 2.00000 59 -16.2495 2.00000 60 -16.2473 2.00000 61 -16.2230 2.00000 62 -16.2182 2.00000 63 -16.2043 2.00000 64 -16.1997 2.00000 65 -16.0813 2.00000 66 -16.0791 2.00000 67 -15.7376 2.00000 68 -15.7337 2.00000 69 -15.7161 2.00000 70 -15.7157 2.00000 71 -15.6986 2.00000 72 -15.6944 2.00000 73 -15.1123 2.00000 74 -15.1116 2.00000 75 -15.0807 2.00000 76 -15.0803 2.00000 77 -15.0487 2.00000 78 -15.0481 2.00000 79 -12.4889 2.00000 80 -12.4877 2.00000 81 -12.2710 2.00000 82 -12.2549 2.00000 83 -12.1040 2.00000 84 -12.0763 2.00000 85 -12.0117 2.00000 86 -12.0087 2.00000 87 -11.9612 2.00000 88 -11.9433 2.00000 89 -11.8412 2.00000 90 -11.8084 2.00000 91 -11.7844 2.00000 92 -11.7525 2.00000 93 -11.7304 2.00000 94 -11.7085 2.00000 95 -11.6167 2.00000 96 -11.6030 2.00000 97 -11.5339 2.00000 98 -11.5314 2.00000 99 -11.4208 2.00000 100 -11.4168 2.00000 101 -11.3975 2.00000 102 -11.3765 2.00000 103 -11.2603 2.00000 104 -11.2505 2.00000 105 -11.1913 2.00000 106 -11.1903 2.00000 107 -11.0633 2.00000 108 -11.0612 2.00000 109 -10.9704 2.00000 110 -10.8450 2.00000 111 -10.7871 2.00000 112 -10.6885 2.00000 113 -10.6218 2.00000 114 -10.6213 2.00000 115 -10.3043 2.00000 116 -10.2636 2.00000 117 -9.8691 2.00000 118 -9.8114 2.00000 119 -9.4162 2.00000 120 -9.4114 2.00000 121 -9.3855 2.00000 122 -9.3790 2.00000 123 -9.3452 2.00000 124 -9.2720 2.00000 125 -9.0547 2.00000 126 -9.0406 2.00000 127 -8.9260 2.00000 128 -8.8688 2.00000 129 -8.8434 2.00000 130 -8.8366 2.00000 131 -8.8245 2.00000 132 -8.7786 2.00000 133 -8.7707 2.00000 134 -8.7033 2.00000 135 -8.6266 2.00000 136 -8.6233 2.00000 137 -8.5144 2.00000 138 -8.5077 2.00000 139 -8.3896 2.00000 140 -8.3691 2.00000 141 -8.3164 2.00000 142 -8.2366 2.00000 143 -8.2121 2.00000 144 -8.0931 2.00000 145 -8.0152 2.00000 146 -8.0087 2.00000 147 -7.9711 2.00000 148 -7.9686 2.00000 149 -7.8879 2.00000 150 -7.7659 2.00000 151 -7.1007 2.00000 152 -7.0862 2.00000 153 -6.9341 2.00000 154 -6.9221 2.00000 155 -6.8827 2.00000 156 -6.8657 2.00000 157 -6.7504 2.00000 158 -6.7140 2.00000 159 -6.5930 2.00000 160 -6.5661 2.00000 161 -6.4794 2.00000 162 -6.4650 2.00000 163 -6.3601 2.00000 164 -6.3530 2.00000 165 -6.2785 2.00000 166 -6.2707 2.00000 167 -6.2531 2.00000 168 -6.2228 2.00000 169 -6.2008 2.00000 170 -6.1642 2.00000 171 -5.9623 2.00000 172 -5.9531 2.00000 173 -5.8868 2.00000 174 -5.8253 2.00000 175 -5.7720 2.00000 176 -5.7499 2.00000 177 -5.7213 2.00000 178 -5.7088 2.00000 179 -5.6924 2.00000 180 -5.6596 2.00000 181 -5.6590 2.00000 182 -5.6297 2.00000 183 -5.5763 2.00000 184 -5.5758 2.00000 185 -5.5714 2.00000 186 -5.5362 2.00000 187 -5.5331 2.00000 188 -5.5089 2.00000 189 -5.5057 2.00000 190 -5.4620 2.00000 191 -5.4594 2.00000 192 -5.4484 2.00000 193 -5.4403 2.00000 194 -5.4357 2.00000 195 -5.4270 2.00000 196 -5.4157 2.00000 197 -5.3978 2.00000 198 -5.3941 2.00000 199 -5.3534 2.00000 200 -5.3423 2.00000 201 -5.3415 2.00000 202 -5.3283 2.00000 203 -5.3271 2.00000 204 -5.2891 2.00000 205 -5.2855 2.00000 206 -5.2710 2.00000 207 -5.2709 2.00000 208 -5.2541 2.00000 209 -5.2472 2.00000 210 -5.2421 2.00000 211 -5.2215 2.00000 212 -5.2042 2.00000 213 -5.1935 2.00000 214 -5.1916 2.00000 215 -5.1761 2.00000 216 -5.1537 2.00000 217 -5.1530 2.00000 218 -5.1366 2.00000 219 -5.0671 2.00000 220 -5.0592 2.00000 221 -5.0519 2.00000 222 -5.0306 2.00000 223 -4.6117 2.00000 224 -4.5762 2.00000 225 -4.5278 2.00000 226 -4.5201 2.00000 227 -4.4669 2.00000 228 -4.4153 2.00000 229 -4.3704 2.00000 230 -4.3507 2.00000 231 -4.3230 2.00000 232 -4.3090 2.00000 233 -4.2833 2.00000 234 -4.2767 2.00000 235 -4.2534 2.00000 236 -4.1947 2.00000 237 -4.1413 2.00000 238 -4.1107 2.00000 239 -4.0810 2.00000 240 -4.0771 2.00000 241 -0.1245 0.00000 242 0.5172 0.00000 243 0.7820 0.00000 244 0.7996 0.00000 245 1.2992 0.00000 246 1.4256 0.00000 247 1.6186 0.00000 248 1.6207 0.00000 249 1.7100 0.00000 250 1.7862 0.00000 251 2.0394 0.00000 252 2.0616 0.00000 253 2.0988 0.00000 254 2.1921 0.00000 255 2.2678 0.00000 256 2.2962 0.00000 257 2.3226 0.00000 258 2.3756 0.00000 259 2.3898 0.00000 260 2.5029 0.00000 261 2.5439 0.00000 262 2.6018 0.00000 263 2.6110 0.00000 264 2.6266 0.00000 265 2.6992 0.00000 266 2.7520 0.00000 267 2.7760 0.00000 268 2.8114 0.00000 269 2.9113 0.00000 270 2.9149 0.00000 271 3.0032 0.00000 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----------------------------------------------------------------------------------------------- -.355E+02 -.686E-10 -.130E+03 0.924E-13 0.000E+00 -.824E-12 0.356E+02 0.000E+00 0.130E+03 0.478E-01 0.895E-11 0.288E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.98856 2.24485 4.01025 -0.018484 -0.023102 0.030099 12.04806 7.30615 4.01025 -0.018484 0.023102 0.030099 1.14600 7.06255 6.52437 0.013207 -0.001725 -0.019012 9.20550 2.48845 6.52437 0.013207 0.001725 -0.019012 1.40034 7.25049 10.71074 0.026944 -0.004361 -0.036116 9.45984 2.30051 10.71074 0.026944 0.004361 -0.036116 4.07351 2.38197 8.56825 -0.011260 0.029700 -0.060339 12.13301 7.16903 8.56825 -0.011260 -0.029700 -0.060339 6.72534 7.22261 5.05753 0.020741 0.015967 0.034961 14.78484 2.32839 5.05753 0.020741 -0.015967 0.034961 6.80312 7.20383 12.14097 -0.023480 0.052694 0.035705 14.86262 2.34717 12.14097 -0.023480 -0.052694 0.035705 11.90799 2.36606 8.39094 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8.31700 -0.103351 0.008878 0.005609 6.13774 2.28837 8.29131 0.008307 0.002970 0.031016 14.19724 7.26263 8.29131 0.008307 -0.002970 0.031016 4.08336 4.15921 7.48516 -0.009554 -0.029281 0.059214 12.14286 5.39179 7.48516 -0.009554 0.029281 0.059214 3.97604 0.59636 9.55757 -0.001582 0.061800 -0.012149 12.03554 8.95464 9.55757 -0.001582 -0.061800 -0.012149 4.14337 1.21221 6.71716 0.106574 0.075106 0.042232 12.20287 8.33879 6.71716 0.106574 -0.075106 0.042232 4.38688 3.39776 10.27856 -0.137352 0.072624 -0.014206 12.44638 6.15324 10.27856 -0.137352 -0.072624 -0.014206 7.63840 6.00191 3.49594 0.102526 0.000742 0.125175 15.69790 3.54909 3.49594 0.102526 -0.000742 0.125175 7.50581 8.39592 13.80806 0.131707 -0.091422 -0.014864 15.56531 1.15508 13.80806 0.131707 0.091422 -0.014864 4.77246 6.96155 4.44309 -0.040263 0.012745 -0.008343 12.83196 2.58945 4.44309 -0.040263 -0.012745 -0.008343 4.79842 7.40414 12.67382 -0.012500 0.033956 0.026676 12.85792 2.14686 12.67382 -0.012500 -0.033956 0.026676 6.90067 9.04014 3.91545 -0.057491 0.017638 0.092032 14.96017 0.51086 3.91545 -0.057491 -0.017638 0.092032 6.70038 5.37976 13.16443 -0.030021 0.042266 0.049812 14.75988 4.17124 13.16443 -0.030021 -0.042266 0.049812 6.10204 8.40624 6.66723 -0.085325 -0.026668 -0.019592 14.16154 1.14476 6.66723 -0.085325 0.026668 -0.019592 6.32478 6.37092 10.33527 -0.066852 -0.011839 -0.043686 14.38428 3.18008 10.33527 -0.066852 0.011839 -0.043686 8.72783 7.56693 5.54793 0.039470 -0.092571 0.068923 0.66833 1.98407 5.54793 0.039470 0.092571 0.068923 8.81630 6.87474 11.74357 -0.013421 0.028487 -0.001048 0.75680 2.67626 11.74357 -0.013421 -0.028487 -0.001048 6.69316 5.46663 6.12562 0.025417 0.040425 0.021224 14.75266 4.08437 6.12562 0.025417 -0.040425 0.021224 6.76306 9.03095 11.16994 0.000840 0.050543 0.048140 14.82256 0.52005 11.16994 0.000840 -0.050543 0.048140 9.54993 6.29549 8.60523 0.035587 0.034675 -0.049228 1.49043 3.25551 8.60523 0.035587 -0.034675 -0.049228 9.53572 7.88230 8.57715 -0.002467 -0.012543 -0.016572 1.47622 1.66870 8.57715 -0.002467 0.012543 -0.016572 6.65201 3.09641 8.53004 -0.011184 0.026342 -0.025090 14.71151 6.45459 8.53004 -0.011184 -0.026342 -0.025090 6.68633 1.53318 8.60822 0.022817 -0.034246 -0.022848 14.74583 8.01782 8.60822 0.022817 0.034246 -0.022848 11.60465 5.26069 6.66848 -0.017410 0.010001 -0.085702 3.54515 4.29031 6.66848 -0.017410 -0.010001 -0.085702 11.64879 9.02755 10.47697 0.013727 0.030040 -0.064580 3.58929 0.52345 10.47697 0.013727 -0.030040 -0.064580 4.09959 5.04553 7.91662 0.026841 -0.004490 0.021425 12.15909 4.50547 7.91662 0.026841 0.004490 0.021425 3.95619 9.24529 9.16532 -0.039675 -0.014536 0.071869 12.01569 0.30571 9.16532 -0.039675 0.014536 0.071869 11.84958 5.60274 10.86443 0.036385 0.018407 -0.016637 3.79008 3.94826 10.86443 0.036385 -0.018407 -0.016637 11.54753 8.99103 6.36811 -0.087710 0.009641 -0.042636 3.48803 0.55997 6.36811 -0.087710 -0.009641 -0.042636 5.11764 3.08197 10.87431 0.071342 -0.052059 0.039704 13.17714 6.46903 10.87431 0.071342 0.052059 0.039704 4.99339 0.72553 6.69526 0.060976 -0.046236 -0.024246 13.05289 8.82547 6.69526 0.060976 0.046236 -0.024246 0.35825 0.85869 13.58961 -0.034232 0.044623 0.012260 8.41775 8.69231 13.58961 -0.034232 -0.044623 0.012260 0.48547 3.70193 3.86094 -0.077082 0.024253 -0.047805 8.54497 5.84907 3.86094 -0.077082 -0.024253 -0.047805 7.30532 5.08485 3.37201 -0.062212 0.081045 0.022796 15.36482 4.46615 3.37201 -0.062212 -0.081045 0.022796 7.01848 9.21691 13.98920 -0.096148 0.095494 0.012549 15.07798 0.33409 13.98920 -0.096148 -0.095494 0.012549 12.25003 3.37172 4.61153 0.042569 0.012562 -0.015242 4.19053 6.17928 4.61153 0.042569 -0.012562 -0.015242 12.27239 1.35661 12.58812 0.021469 0.003549 0.009650 4.21289 8.19439 12.58812 0.021469 -0.003549 0.009650 4.19713 6.61510 12.58918 -0.008370 0.023197 -0.002060 12.25663 2.93590 12.58918 -0.008370 -0.023197 -0.002060 4.14326 7.72284 4.41403 0.020687 0.016528 -0.008909 12.20276 1.82816 4.41403 0.020687 -0.016528 -0.008909 6.00981 5.30143 13.84550 0.035033 0.009734 -0.070476 14.06931 4.24957 13.84550 0.035033 -0.009734 -0.070476 7.52630 8.98684 3.17490 0.042250 0.057517 -0.061062 15.58580 0.56416 3.17490 0.042250 -0.057517 -0.061062 6.77439 4.47138 12.76527 -0.000131 -0.008982 -0.010671 14.83389 5.07962 12.76527 -0.000131 0.008982 -0.010671 6.93014 0.43658 4.21548 0.029174 -0.127302 -0.059333 14.98964 9.11442 4.21548 0.029174 0.127302 -0.059333 5.49902 6.52822 9.82646 0.051449 -0.021361 0.028664 13.55852 3.02278 9.82646 0.051449 0.021361 0.028664 5.40132 7.97688 7.24048 0.037372 0.017598 -0.007326 13.46082 1.57412 7.24048 0.037372 -0.017598 -0.007326 6.89543 5.74815 9.82879 -0.029816 -0.005974 -0.017490 14.95493 3.80285 9.82879 -0.029816 0.005974 -0.017490 6.82876 8.71359 7.27455 0.015402 0.022476 0.056558 14.88826 0.83741 7.27455 0.015402 -0.022476 0.056558 9.35414 6.08131 12.00206 -0.004334 0.030233 -0.009034 1.29464 3.46969 12.00206 -0.004334 -0.030233 -0.009034 9.23820 8.40218 5.39071 -0.015577 0.025251 -0.034519 1.17870 1.14882 5.39071 -0.015577 -0.025251 -0.034519 9.25118 7.01968 6.16896 -0.060987 0.087624 0.069517 1.19168 2.53132 6.16896 -0.060987 -0.087624 0.069517 9.43108 7.65047 11.81721 0.037002 -0.015350 -0.004078 1.37158 1.90053 11.81721 0.037002 0.015350 -0.004078 7.12172 5.28954 7.00485 -0.029663 -0.043027 -0.053526 15.18122 4.26146 7.00485 -0.029663 0.043027 -0.053526 7.20742 9.12508 10.29830 -0.003946 -0.002239 -0.023597 15.26692 0.42592 10.29830 -0.003946 0.002239 -0.023597 6.67481 4.59876 5.65565 -0.012320 -0.026122 0.009800 14.73431 4.95224 5.65565 -0.012320 0.026122 0.009800 6.68649 0.40085 11.53749 0.002843 -0.041814 -0.054832 14.74599 9.15015 11.53749 0.002843 0.041814 -0.054832 ----------------------------------------------------------------------------------- total drift: 0.150949 -0.000000 0.023973 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.9480517286 eV energy without entropy= -647.9480517286 energy(sigma->0) = -647.94805173 d Force = 0.2282759E-02[-0.541E-03, 0.511E-02] d Energy = 0.2759573E-02-0.477E-03 d Force =-0.2143494E+02[-0.214E+02,-0.215E+02] d Ewald =-0.2143489E+02-0.587E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4735174E-03 (-0.4541284E+00) number of electron 480.0000003 magnetization augmentation part 17.4946798 magnetization free energy = -0.640335505570E+03 energy without entropy= -0.640335505570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1018875E-01 (-0.1070442E-01) number of electron 480.0000003 magnetization augmentation part 17.4945534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8653 0.8653 free energy = -0.640345694319E+03 energy without entropy= -0.640345694319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2929005E-03 (-0.1572898E-03) number of electron 480.0000003 magnetization augmentation part 17.4960442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5901 1.0049 2.1752 free energy = -0.640345401419E+03 energy without entropy= -0.640345401419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.8133765E-04 (-0.2117935E-03) number of electron 480.0000003 magnetization augmentation part 17.4971299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3244 2.2778 0.9926 0.7027 free energy = -0.640345482756E+03 energy without entropy= -0.640345482756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1716685E-04 (-0.3310406E-04) number of electron 480.0000003 magnetization augmentation part 17.4971299 magnetization free energy = -0.640345499923E+03 energy without entropy= -0.640345499923E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1348 2 -40.1348 3 -39.5437 4 -39.5437 5 -38.9177 6 -38.9177 7 -42.7907 8 -42.7907 9 -43.6705 10 -43.6705 11 -42.5945 12 -42.5945 13 -97.5661 14 -97.5661 15 -97.7859 16 -97.7859 17 -96.4710 18 -96.4710 19 -97.5645 20 -97.5645 21 -96.6841 22 -96.6841 23 -97.4706 24 -97.4706 25 -96.6297 26 -96.6297 27 -97.7328 28 -97.7328 29 -97.7359 30 -97.7359 31 -79.2913 32 -79.2913 33 -79.1487 34 -79.1487 35 -78.9683 36 -78.9683 37 -78.7020 38 -78.7020 39 -79.6330 40 -79.6330 41 -78.2711 42 -78.2711 43 -79.7121 44 -79.7121 45 -79.1744 46 -79.1744 47 -79.5248 48 -79.5248 49 -78.5792 50 -78.5792 51 -80.1038 52 -80.1038 53 -78.8171 54 -78.8171 55 -79.5668 56 -79.5668 57 -78.7509 58 -78.7509 59 -79.7176 60 -79.7176 61 -78.4792 62 -78.4792 63 -79.3576 64 -79.3576 65 -78.5274 66 -78.5274 67 -42.6416 68 -42.6416 69 -42.6215 70 -42.6215 71 -42.6637 72 -42.6637 73 -42.6948 74 -42.6948 75 -42.4762 76 -42.4762 77 -41.7997 78 -41.7997 79 -42.4809 80 -42.4809 81 -42.3333 82 -42.3333 83 -41.4108 84 -41.4108 85 -43.0481 86 -43.0481 87 -41.5314 88 -41.5314 89 -43.3225 90 -43.3225 91 -42.6806 92 -42.6806 93 -43.1254 94 -43.1254 95 -43.2747 96 -43.2747 97 -43.0421 98 -43.0421 99 -42.8796 100 -42.8796 101 -42.0294 102 -42.0294 103 -41.8169 104 -41.8169 105 -42.9517 106 -42.9517 107 -42.8049 108 -42.8049 109 -44.0364 110 -44.0364 111 -41.9433 112 -41.9433 113 -43.3276 114 -43.3276 115 -42.3598 116 -42.3598 117 -42.6824 118 -42.6824 119 -42.2640 120 -42.2640 121 -42.7852 122 -42.7852 123 -41.7710 124 -41.7710 125 -43.0175 126 -43.0175 127 -43.3658 128 -43.3658 129 -41.8580 130 -41.8580 131 -42.6728 132 -42.6728 133 -42.1799 134 -42.1799 135 -42.8870 136 -42.8870 137 -41.8557 138 -41.8557 E-fermi : -3.8238 XC(G=0): -3.6615 alpha+bet : -2.6498 Fermi energy: -3.8238123624 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8540 2.00000 2 -32.8540 2.00000 3 -32.2597 2.00000 4 -32.2597 2.00000 5 -31.6381 2.00000 6 -31.6381 2.00000 7 -24.7234 2.00000 8 -24.7229 2.00000 9 -24.4326 2.00000 10 -24.4256 2.00000 11 -24.3622 2.00000 12 -24.3564 2.00000 13 -24.2520 2.00000 14 -24.2449 2.00000 15 -24.1340 2.00000 16 -24.1323 2.00000 17 -24.0312 2.00000 18 -24.0268 2.00000 19 -23.9251 2.00000 20 -23.9241 2.00000 21 -23.8726 2.00000 22 -23.8720 2.00000 23 -23.8605 2.00000 24 -23.8601 2.00000 25 -23.8141 2.00000 26 -23.8117 2.00000 27 -23.5885 2.00000 28 -23.5881 2.00000 29 -23.4854 2.00000 30 -23.4851 2.00000 31 -23.3673 2.00000 32 -23.3672 2.00000 33 -23.2659 2.00000 34 -23.2658 2.00000 35 -23.1449 2.00000 36 -23.1448 2.00000 37 -23.0946 2.00000 38 -23.0927 2.00000 39 -23.0251 2.00000 40 -23.0237 2.00000 41 -22.8061 2.00000 42 -22.8058 2.00000 43 -17.4290 2.00000 44 -17.4239 2.00000 45 -17.3689 2.00000 46 -17.3661 2.00000 47 -17.3435 2.00000 48 -17.3378 2.00000 49 -17.1921 2.00000 50 -17.1840 2.00000 51 -17.1417 2.00000 52 -17.1334 2.00000 53 -17.0654 2.00000 54 -17.0527 2.00000 55 -16.3847 2.00000 56 -16.3843 2.00000 57 -16.2554 2.00000 58 -16.2539 2.00000 59 -16.2533 2.00000 60 -16.2522 2.00000 61 -16.2266 2.00000 62 -16.2220 2.00000 63 -16.2089 2.00000 64 -16.2042 2.00000 65 -16.0863 2.00000 66 -16.0841 2.00000 67 -15.7396 2.00000 68 -15.7358 2.00000 69 -15.7183 2.00000 70 -15.7179 2.00000 71 -15.7008 2.00000 72 -15.6966 2.00000 73 -15.1189 2.00000 74 -15.1182 2.00000 75 -15.0875 2.00000 76 -15.0872 2.00000 77 -15.0556 2.00000 78 -15.0550 2.00000 79 -12.4953 2.00000 80 -12.4942 2.00000 81 -12.2639 2.00000 82 -12.2480 2.00000 83 -12.1070 2.00000 84 -12.0781 2.00000 85 -12.0068 2.00000 86 -12.0027 2.00000 87 -11.9636 2.00000 88 -11.9496 2.00000 89 -11.8364 2.00000 90 -11.7991 2.00000 91 -11.7973 2.00000 92 -11.7594 2.00000 93 -11.7367 2.00000 94 -11.7083 2.00000 95 -11.5874 2.00000 96 -11.5719 2.00000 97 -11.5441 2.00000 98 -11.5417 2.00000 99 -11.4264 2.00000 100 -11.4238 2.00000 101 -11.4124 2.00000 102 -11.3902 2.00000 103 -11.2646 2.00000 104 -11.2539 2.00000 105 -11.1833 2.00000 106 -11.1812 2.00000 107 -11.0663 2.00000 108 -11.0662 2.00000 109 -10.9767 2.00000 110 -10.8482 2.00000 111 -10.7994 2.00000 112 -10.6968 2.00000 113 -10.6213 2.00000 114 -10.6209 2.00000 115 -10.3031 2.00000 116 -10.2622 2.00000 117 -9.8830 2.00000 118 -9.8253 2.00000 119 -9.4221 2.00000 120 -9.4128 2.00000 121 -9.3858 2.00000 122 -9.3851 2.00000 123 -9.3432 2.00000 124 -9.2717 2.00000 125 -9.0554 2.00000 126 -9.0409 2.00000 127 -8.9385 2.00000 128 -8.8691 2.00000 129 -8.8460 2.00000 130 -8.8433 2.00000 131 -8.8288 2.00000 132 -8.7856 2.00000 133 -8.7808 2.00000 134 -8.7163 2.00000 135 -8.6347 2.00000 136 -8.6299 2.00000 137 -8.5250 2.00000 138 -8.5177 2.00000 139 -8.4014 2.00000 140 -8.3739 2.00000 141 -8.3239 2.00000 142 -8.2466 2.00000 143 -8.2229 2.00000 144 -8.0984 2.00000 145 -8.0288 2.00000 146 -8.0217 2.00000 147 -7.9804 2.00000 148 -7.9777 2.00000 149 -7.8956 2.00000 150 -7.7735 2.00000 151 -7.1056 2.00000 152 -7.0904 2.00000 153 -6.9422 2.00000 154 -6.9288 2.00000 155 -6.8817 2.00000 156 -6.8662 2.00000 157 -6.7522 2.00000 158 -6.7168 2.00000 159 -6.5991 2.00000 160 -6.5747 2.00000 161 -6.4781 2.00000 162 -6.4720 2.00000 163 -6.3746 2.00000 164 -6.3600 2.00000 165 -6.2819 2.00000 166 -6.2736 2.00000 167 -6.2586 2.00000 168 -6.2334 2.00000 169 -6.2060 2.00000 170 -6.1674 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----------------------------------------------------------------------------------------------- -.353E+02 -.885E-11 -.131E+03 -.199E-12 -.213E-12 0.256E-11 0.355E+02 0.000E+00 0.131E+03 0.469E-01 -.631E-11 0.120E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.98717 2.24380 4.01368 -0.015282 -0.020038 0.031854 12.04667 7.30720 4.01368 -0.015282 0.020038 0.031854 1.14480 7.06122 6.52307 0.015018 -0.003404 -0.015679 9.20430 2.48978 6.52307 0.015018 0.003404 -0.015679 1.40018 7.25087 10.70831 0.026992 -0.006994 -0.031576 9.45968 2.30013 10.70831 0.026992 0.006994 -0.031576 4.07326 2.38397 8.56545 -0.013191 -0.009567 -0.036479 12.13276 7.16703 8.56545 -0.013191 0.009567 -0.036479 6.72666 7.22160 5.05627 0.013039 0.020925 0.038625 14.78616 2.32940 5.05627 0.013039 -0.020925 0.038625 6.80349 7.20563 12.14103 -0.026518 0.046397 0.032012 14.86299 2.34537 12.14103 -0.026518 -0.046397 0.032012 11.90758 2.36497 8.39065 -0.007408 -0.023433 -0.013029 3.84808 7.18603 8.39065 -0.007408 0.023433 -0.013029 2.47250 9.17711 4.66714 -0.020780 0.014563 -0.030250 10.53200 0.37389 4.66714 -0.020780 -0.014563 -0.030250 2.78178 5.04006 12.24710 0.018123 0.003750 0.031244 10.84128 4.51094 12.24710 0.018123 -0.003750 0.031244 2.48866 4.71604 4.83183 0.040132 0.030633 0.003991 10.54816 4.83496 4.83183 0.040132 -0.030633 0.003991 2.53125 0.15106 12.23703 -0.011715 0.012081 0.028706 10.59075 9.39994 12.23703 -0.011715 -0.012081 0.028706 6.89852 2.75379 4.33793 0.041838 0.011236 0.011988 14.95802 6.79721 4.33793 0.041838 -0.011236 0.011988 6.70423 2.44763 12.06634 -0.005923 -0.013147 0.027208 14.76373 7.10337 12.06634 -0.005923 0.013147 0.027208 0.22721 9.45717 8.49899 0.038859 0.009237 -0.049069 8.28671 0.09383 8.49899 0.038859 -0.009237 -0.049069 0.16668 4.96400 8.65337 0.010423 0.017569 0.006508 8.22618 4.58700 8.65337 0.010423 -0.017569 0.006508 2.00659 2.46135 8.31376 -0.083939 -0.023126 0.014291 10.06609 7.08965 8.31376 -0.083939 0.023126 0.014291 6.13696 2.28725 8.29057 0.022918 -0.014632 0.034534 14.19646 7.26375 8.29057 0.022918 0.014632 0.034534 4.08146 4.15723 7.48527 -0.020683 -0.030902 0.021707 12.14096 5.39377 7.48527 -0.020683 0.030902 0.021707 3.97523 0.59629 9.55944 -0.014919 0.046035 -0.005930 12.03473 8.95471 9.55944 -0.014919 -0.046035 -0.005930 4.14399 1.20590 6.71940 -0.007120 0.086291 0.032562 12.20349 8.34510 6.71940 -0.007120 -0.086291 0.032562 4.38500 3.39837 10.27675 -0.047038 0.018023 0.008200 12.44450 6.15263 10.27675 -0.047038 -0.018023 0.008200 7.64392 5.99949 3.50122 0.076753 -0.088066 0.121475 15.70342 3.55151 3.50122 0.076753 0.088066 0.121475 7.51040 8.39735 13.80455 0.116647 0.071372 -0.006928 15.56990 1.15365 13.80455 0.116647 -0.071372 -0.006928 4.77268 6.96429 4.44175 -0.028957 -0.043367 0.002478 12.83218 2.58671 4.44175 -0.028957 0.043367 0.002478 4.79867 7.40578 12.67399 -0.014383 0.057158 0.025436 12.85817 2.14522 12.67399 -0.014383 -0.057158 0.025436 6.90421 9.04139 3.91546 -0.038025 -0.011771 0.071485 14.96371 0.50961 3.91546 -0.038025 0.011771 0.071485 6.69766 5.38138 13.16562 0.011545 0.017950 0.013170 14.75716 4.16962 13.16562 0.011545 -0.017950 0.013170 6.10065 8.40722 6.66676 -0.011889 0.009150 -0.026991 14.16015 1.14378 6.66676 -0.011889 -0.009150 -0.026991 6.32333 6.37065 10.33533 -0.059987 -0.001744 -0.022122 14.38283 3.18035 10.33533 -0.059987 0.001744 -0.022122 8.72918 7.56498 5.54919 0.054032 -0.019924 0.031950 0.66968 1.98602 5.54919 0.054032 0.019924 0.031950 8.81677 6.87313 11.74046 -0.058478 0.006907 -0.008676 0.75727 2.67787 11.74046 -0.058478 -0.006907 -0.008676 6.69041 5.46696 6.12702 0.037123 0.083467 0.084453 14.74991 4.08404 6.12702 0.037123 -0.083467 0.084453 6.76161 9.03120 11.16723 0.000444 0.017553 0.016017 14.82111 0.51980 11.16723 0.000444 -0.017553 0.016017 9.55043 6.29536 8.60534 0.033009 0.039585 -0.051235 1.49093 3.25564 8.60534 0.033009 -0.039585 -0.051235 9.53505 7.88318 8.57728 0.006443 -0.030701 -0.020754 1.47555 1.66782 8.57728 0.006443 0.030701 -0.020754 6.65041 3.09509 8.53047 -0.006018 0.038962 -0.024382 14.70991 6.45591 8.53047 -0.006018 -0.038962 -0.024382 6.68728 1.53266 8.60714 0.004673 -0.025694 -0.030810 14.74678 8.01834 8.60714 0.004673 0.025694 -0.030810 11.60531 5.26091 6.66633 -0.008391 0.005303 -0.067196 3.54581 4.29009 6.66633 -0.008391 -0.005303 -0.067196 11.64646 9.02839 10.47824 0.018137 0.020315 -0.069973 3.58696 0.52261 10.47824 0.018137 -0.020315 -0.069973 4.10156 5.04305 7.91675 0.020551 0.008211 0.021356 12.16106 4.50795 7.91675 0.020551 -0.008211 0.021356 3.95456 9.24448 9.16749 -0.035878 0.008159 0.073865 12.01406 0.30652 9.16749 -0.035878 -0.008159 0.073865 11.85147 5.60254 10.86431 -0.009855 -0.016703 0.002946 3.79197 3.94846 10.86431 -0.009855 0.016703 0.002946 11.54278 8.99345 6.37070 -0.063977 -0.018065 -0.030731 3.48328 0.55755 6.37070 -0.063977 0.018065 -0.030731 5.11703 3.08168 10.87361 0.025668 -0.037193 -0.010716 13.17653 6.46932 10.87361 0.025668 0.037193 -0.010716 4.98816 0.71220 6.69805 0.134231 -0.083233 -0.022601 13.04766 8.83880 6.69805 0.134231 0.083233 -0.022601 0.36228 0.85438 13.58387 -0.047268 0.071861 0.012615 8.42178 8.69662 13.58387 -0.047268 -0.071861 0.012615 0.49238 3.69792 3.86438 -0.066367 0.022192 -0.038675 8.55188 5.85308 3.86438 -0.066367 -0.022192 -0.038675 7.31641 5.07757 3.38328 -0.046837 0.148095 0.027750 15.37591 4.47343 3.38328 -0.046837 -0.148095 0.027750 7.02482 9.22281 13.98496 -0.051352 -0.021373 -0.008427 15.08432 0.32819 13.98496 -0.051352 0.021373 -0.008427 12.25018 3.37057 4.60824 0.058784 -0.010794 -0.020321 4.19068 6.18043 4.60824 0.058784 0.010794 -0.020321 12.27315 1.35382 12.58925 0.031204 0.029265 0.011292 4.21365 8.19718 12.58925 0.031204 -0.029265 0.011292 4.19734 6.61671 12.58830 -0.010939 0.030994 -0.003351 12.25684 2.93429 12.58830 -0.010939 -0.030994 -0.003351 4.14277 7.72424 4.41402 0.007910 0.036620 -0.010682 12.20227 1.82676 4.41402 0.007910 -0.036620 -0.010682 6.00148 5.30151 13.83973 0.008267 0.010826 -0.042661 14.06098 4.24949 13.83973 0.008267 -0.010826 -0.042661 7.52872 8.99018 3.17299 0.020895 0.064316 -0.033916 15.58822 0.56082 3.17299 0.020895 -0.064316 -0.033916 6.77420 4.47343 12.76533 0.000796 0.002254 -0.005979 14.83370 5.07757 12.76533 0.000796 -0.002254 -0.005979 6.93136 0.43680 4.21694 0.035843 -0.111349 -0.060365 14.99086 9.11420 4.21694 0.035843 0.111349 -0.060365 5.49923 6.52883 9.82505 0.028600 -0.014211 0.021810 13.55873 3.02217 9.82505 0.028600 0.014211 0.021810 5.40168 7.97652 7.23924 0.008610 -0.000049 0.017546 13.46118 1.57448 7.23924 0.008610 0.000049 0.017546 6.89437 5.74905 9.82869 -0.017486 -0.017867 -0.022665 14.95387 3.80195 9.82869 -0.017486 0.017867 -0.022665 6.82897 8.71422 7.27446 -0.022266 0.008992 0.028309 14.88847 0.83678 7.27446 -0.022266 -0.008992 0.028309 9.35287 6.07953 11.99980 0.006000 0.012384 -0.005678 1.29337 3.47147 11.99980 0.006000 -0.012384 -0.005678 9.23621 8.40355 5.38963 -0.043106 -0.018742 -0.026882 1.17671 1.14745 5.38963 -0.043106 0.018742 -0.026882 9.24626 7.03201 6.18672 -0.041580 0.065502 0.095706 1.18676 2.51899 6.18672 -0.041580 -0.065502 0.095706 9.43176 7.64713 11.81601 0.060578 0.020883 -0.000819 1.37226 1.90387 11.81601 0.060578 -0.020883 -0.000819 7.11957 5.29048 7.00735 -0.048830 -0.043766 -0.099060 15.17907 4.26052 7.00735 -0.048830 0.043766 -0.099060 7.20670 9.12568 10.29546 -0.013968 -0.010215 -0.006171 15.26620 0.42532 10.29546 -0.013968 0.010215 -0.006171 6.67215 4.60060 5.65652 -0.009791 -0.070345 -0.005434 14.73165 4.95040 5.65652 -0.009791 0.070345 -0.005434 6.68612 0.40047 11.53414 -0.003937 -0.010680 -0.036871 14.74562 9.15053 11.53414 -0.003937 0.010680 -0.036871 ----------------------------------------------------------------------------------- total drift: 0.245368 -0.000000 0.064650 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.9584359630 eV energy without entropy= -647.9584359630 energy(sigma->0) = -647.95843596 d Force = 0.9859003E-02[ 0.788E-02, 0.118E-01] d Energy = 0.1038423E-01-0.525E-03 d Force =-0.3337159E+02[-0.333E+02,-0.335E+02] d Ewald =-0.3337162E+02 0.325E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010384 1 .order -0.009859 -0.011836 -0.007882 (g-gl).g = 0.476E-01 g.g = 0.376E-01 gl.gl = 0.641E-01 g(Force) = 0.376E-01 g(Stress)= 0.000E+00 ortho =-0.292E-02 gamma = 0.74375 trial = 0.33446 opt step = 0.60697 (harmonic = 1.00108) maximal distance =0.03222605 next E = -647.961931 (d E = -0.01388) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2402467E-02 (-0.3008072E+00) number of electron 480.0000012 magnetization augmentation part 17.4920783 magnetization free energy = -0.640343080289E+03 energy without entropy= -0.640343080289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.6861771E-02 (-0.7165999E-02) number of electron 480.0000012 magnetization augmentation part 17.4919124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8555 0.8555 free energy = -0.640349942061E+03 energy without entropy= -0.640349942061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1930946E-03 (-0.1017904E-03) number of electron 480.0000012 magnetization augmentation part 17.4931863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5908 1.0019 2.1797 free energy = -0.640349748966E+03 energy without entropy= -0.640349748966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.6627359E-04 (-0.1411711E-03) number of electron 480.0000012 magnetization augmentation part 17.4941621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3222 2.2641 0.9935 0.7089 free energy = -0.640349815240E+03 energy without entropy= -0.640349815240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1314066E-04 (-0.2152390E-04) number of electron 480.0000012 magnetization augmentation part 17.4941621 magnetization free energy = -0.640349828381E+03 energy without entropy= -0.640349828381E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1387 2 -40.1387 3 -39.5457 4 -39.5457 5 -38.9232 6 -38.9232 7 -42.8004 8 -42.8004 9 -43.6759 10 -43.6759 11 -42.6012 12 -42.6012 13 -97.5685 14 -97.5685 15 -97.7893 16 -97.7893 17 -96.4741 18 -96.4741 19 -97.5635 20 -97.5635 21 -96.6888 22 -96.6888 23 -97.4730 24 -97.4730 25 -96.6338 26 -96.6338 27 -97.7457 28 -97.7457 29 -97.7413 30 -97.7413 31 -79.3084 32 -79.3084 33 -79.1575 34 -79.1575 35 -78.9808 36 -78.9808 37 -78.7001 38 -78.7001 39 -79.6365 40 -79.6365 41 -78.2794 42 -78.2794 43 -79.7043 44 -79.7043 45 -79.1724 46 -79.1724 47 -79.5210 48 -79.5210 49 -78.5808 50 -78.5808 51 -80.1084 52 -80.1084 53 -78.8199 54 -78.8199 55 -79.5753 56 -79.5753 57 -78.7561 58 -78.7561 59 -79.7189 60 -79.7189 61 -78.4884 62 -78.4884 63 -79.3610 64 -79.3610 65 -78.5351 66 -78.5351 67 -42.6540 68 -42.6540 69 -42.6301 70 -42.6301 71 -42.6753 72 -42.6753 73 -42.7011 74 -42.7011 75 -42.4767 76 -42.4767 77 -41.8001 78 -41.8001 79 -42.4964 80 -42.4964 81 -42.3266 82 -42.3266 83 -41.4300 84 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0.951E+01 -.693E+02 -.120E+03 -.102E+02 0.764E+02 0.123E+03 0.693E+00 -.703E+01 -.291E+01 0.384E-03 0.401E-04 -.132E-02 0.951E+01 0.693E+02 -.120E+03 -.102E+02 -.764E+02 0.123E+03 0.693E+00 0.703E+01 -.291E+01 0.384E-03 -.401E-04 -.132E-02 ----------------------------------------------------------------------------------------------- -.350E+02 -.938E-10 -.131E+03 -.568E-13 0.128E-12 -.671E-11 0.351E+02 0.000E+00 0.131E+03 0.367E-01 0.115E-10 0.510E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.98604 2.24295 4.01647 -0.015127 -0.021292 0.035388 12.04554 7.30805 4.01647 -0.015127 0.021292 0.035388 1.14383 7.06013 6.52201 0.015386 -0.005573 -0.014812 9.20333 2.49087 6.52201 0.015386 0.005573 -0.014812 1.40004 7.25117 10.70634 0.030884 -0.002979 -0.026661 9.45954 2.29983 10.70634 0.030884 0.002979 -0.026661 4.07307 2.38561 8.56317 -0.014437 -0.043001 -0.022059 12.13257 7.16539 8.56317 -0.014437 0.043001 -0.022059 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----------------------------------------------------------------------------------- total drift: 0.168491 -0.000000 0.004623 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.9634667660 eV energy without entropy= -647.9634667660 energy(sigma->0) = -647.96346677 d Force = 0.4713296E-02[ 0.300E-02, 0.642E-02] d Energy = 0.5030803E-02-0.318E-03 d Force =-0.2706564E+02[-0.270E+02,-0.271E+02] d Ewald =-0.2706564E+02-0.230E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2720658E-01 (-0.1200161E+01) number of electron 480.0000033 magnetization augmentation part 17.4840229 magnetization free energy = -0.640322608658E+03 energy without entropy= -0.640322608658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2688989E-01 (-0.2808830E-01) number of electron 480.0000033 magnetization augmentation part 17.4841245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8529 0.8529 free energy = -0.640349498548E+03 energy without entropy= -0.640349498548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8635570E-03 (-0.3996771E-03) number of electron 480.0000033 magnetization augmentation part 17.4862139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5899 1.0021 2.1776 free energy = -0.640348634991E+03 energy without entropy= -0.640348634991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7537224E-04 (-0.5528810E-03) number of electron 480.0000033 magnetization augmentation part 17.4877164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 2.2666 0.9973 0.7162 free energy = -0.640348710363E+03 energy without entropy= -0.640348710363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2372914E-04 (-0.8774604E-04) number of electron 480.0000033 magnetization augmentation part 17.4877164 magnetization free energy = -0.640348734092E+03 energy without entropy= -0.640348734092E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1457 2 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-------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 94496.44597 95557.07933************ -0.00000 0.00000 83.36958 Hartree102023.46769102357.09249-94984.99576 -0.00000 -0.00000 62.94929 E(xc) -2037.80100 -2032.76466 -2041.79937 0.00000 -0.00000 0.28386 Local ************************194487.81001 0.00000 -0.00000 -145.92657 n-local 80.23970 83.35837 76.81209 -0.00000 -0.00000 -0.56079 augment -43.85576 -56.45071 -33.19272 -0.00000 -0.00000 0.04422 Kinetic 8293.20752 8076.69888 8478.52464 -0.00000 -0.00000 -1.42118 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.57030 -8.63953 -8.17679 0.00000 0.00000 0.04488 ------------------------------------------------------------------------------------- Total -9.05050 -14.47992 -3.94990 0.00000 0.00000 -1.21670 in kB -3.62262 -5.79584 -1.58101 0.00000 0.00000 -0.48701 external pressure = -3.67 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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0.942E+01 -.695E+02 -.120E+03 -.101E+02 0.767E+02 0.122E+03 0.683E+00 -.708E+01 -.292E+01 0.728E-03 -.148E-04 -.224E-02 0.942E+01 0.695E+02 -.120E+03 -.101E+02 -.767E+02 0.122E+03 0.683E+00 0.708E+01 -.292E+01 0.728E-03 0.148E-04 -.224E-02 ----------------------------------------------------------------------------------------------- -.345E+02 -.905E-10 -.133E+03 0.107E-13 -.171E-12 -.739E-12 0.345E+02 0.000E+00 0.133E+03 0.675E-01 -.439E-11 0.374E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.98377 2.24124 4.02206 -0.007452 -0.022782 0.036974 12.04327 7.30976 4.02206 -0.007452 0.022782 0.036974 1.14188 7.05796 6.51989 0.020792 -0.008449 -0.008094 9.20138 2.49304 6.51989 0.020792 0.008449 -0.008094 1.39977 7.25178 10.70239 0.036835 -0.003309 -0.019024 9.45927 2.29922 10.70239 0.036835 0.003309 -0.019024 4.07267 2.38888 8.55860 -0.017846 -0.111064 0.016700 12.13217 7.16212 8.55860 -0.017846 0.111064 0.016700 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8.71576 7.27424 -0.110815 -0.023582 -0.038178 14.88898 0.83524 7.27424 -0.110815 0.023582 -0.038178 9.34976 6.07517 11.99428 0.033815 -0.031633 0.004965 1.29026 3.47583 11.99428 0.033815 0.031633 0.004965 9.23137 8.40690 5.38701 -0.108015 -0.129027 -0.005823 1.17187 1.14410 5.38701 -0.108015 0.129027 -0.005823 9.23424 7.06215 6.23012 -0.041181 0.061451 0.098478 1.17474 2.48885 6.23012 -0.041181 -0.061451 0.098478 9.43342 7.63897 11.81308 0.121374 0.110220 0.010011 1.37392 1.91203 11.81308 0.121374 -0.110220 0.010011 7.11430 5.29278 7.01347 -0.090541 -0.046201 -0.208264 15.17380 4.25822 7.01347 -0.090541 0.046201 -0.208264 7.20495 9.12713 10.28850 -0.035235 -0.030112 0.038828 15.26445 0.42387 10.28850 -0.035235 0.030112 0.038828 6.66564 4.60509 5.65866 -0.000641 -0.177338 -0.041080 14.72514 4.94591 5.65866 -0.000641 0.177338 -0.041080 6.68523 0.39955 11.52593 -0.017016 0.066622 0.009051 14.74473 9.15145 11.52593 -0.017016 -0.066622 0.009051 ----------------------------------------------------------------------------------- total drift: 0.106766 -0.000000 0.002105 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.9637218476 eV energy without entropy= -647.9637218476 energy(sigma->0) = -647.96372185 d Force =-0.2361672E-03[-0.648E-02, 0.601E-02] d Energy = 0.2550816E-03-0.491E-03 d Force =-0.5379566E+02[-0.536E+02,-0.540E+02] d Ewald =-0.5379541E+02-0.255E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4574085E-02 (-0.3217357E+00) number of electron 480.0000023 magnetization augmentation part 17.4932040 magnetization free energy = -0.640344136278E+03 energy without entropy= -0.640344136278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7108785E-02 (-0.7423632E-02) number of electron 480.0000023 magnetization augmentation part 17.4934854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8391 0.8391 free energy = -0.640351245062E+03 energy without entropy= -0.640351245062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2643168E-03 (-0.1103871E-03) number of electron 480.0000023 magnetization augmentation part 17.4915225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5434 1.0116 2.0752 free energy = -0.640350980746E+03 energy without entropy= -0.640350980746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4087846E-04 (-0.1454192E-03) number of electron 480.0000023 magnetization augmentation part 17.4901073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3404 2.2341 0.9970 0.7902 free energy = -0.640351021624E+03 energy without entropy= -0.640351021624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1790663E-04 (-0.2241398E-04) number of electron 480.0000023 magnetization augmentation part 17.4901073 magnetization free energy = -0.640351039531E+03 energy without entropy= -0.640351039531E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1442 2 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0.946E+01 -.694E+02 -.120E+03 -.102E+02 0.765E+02 0.122E+03 0.688E+00 -.705E+01 -.291E+01 -.264E-03 -.143E-03 0.407E-03 0.946E+01 0.694E+02 -.120E+03 -.102E+02 -.765E+02 0.122E+03 0.688E+00 0.705E+01 -.291E+01 -.264E-03 0.143E-03 0.407E-03 ----------------------------------------------------------------------------------------------- -.346E+02 -.488E-10 -.132E+03 -.473E-12 0.284E-13 0.144E-11 0.348E+02 0.000E+00 0.132E+03 -.273E-01 -.612E-11 0.902E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.98495 2.24213 4.01916 -0.012415 -0.021826 0.036197 12.04445 7.30887 4.01916 -0.012415 0.021826 0.036197 1.14289 7.05909 6.52099 0.019775 -0.006692 -0.013739 9.20239 2.49191 6.52099 0.019775 0.006692 -0.013739 1.39991 7.25146 10.70444 0.034315 -0.003661 -0.021902 9.45941 2.29954 10.70444 0.034315 0.003661 -0.021902 4.07288 2.38718 8.56097 -0.016884 -0.075374 -0.004198 12.13238 7.16382 8.56097 -0.016884 0.075374 -0.004198 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----------------------------------------------------------------------------------- total drift: 0.135909 -0.000000 0.024288 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.9653301448 eV energy without entropy= -647.9653301448 energy(sigma->0) = -647.96533014 d Force = 0.1375460E-02[-0.612E-03, 0.336E-02] d Energy = 0.1608297E-02-0.233E-03 d Force = 0.2785904E+02[ 0.279E+02, 0.278E+02] d Ewald = 0.2785900E+02 0.449E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.3349627E-02 (-0.2242490E+00) number of electron 480.0000028 magnetization augmentation part 17.4896911 magnetization free energy = -0.640354371251E+03 energy without entropy= -0.640354371251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4896058E-02 (-0.5217672E-02) number of electron 480.0000028 magnetization augmentation part 17.4893436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8448 0.8448 free energy = -0.640359267309E+03 energy without entropy= -0.640359267309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1705007E-03 (-0.8146943E-04) number of electron 480.0000028 magnetization augmentation part 17.4903507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5429 1.0182 2.0675 free energy = -0.640359096808E+03 energy without entropy= -0.640359096808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1754439E-04 (-0.9242760E-04) number of electron 480.0000028 magnetization 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15.17375 4.25864 7.01205 -0.056685 0.052316 -0.134267 7.20492 9.12689 10.28913 -0.024134 -0.026716 0.017492 15.26442 0.42411 10.28913 -0.024134 0.026716 0.017492 6.66609 4.60398 5.65834 -0.000583 -0.091601 -0.000863 14.72559 4.94702 5.65834 -0.000583 0.091601 -0.000863 6.68522 0.39984 11.52649 -0.014038 0.046781 -0.000468 14.74472 9.15116 11.52649 -0.014038 -0.046781 -0.000468 ----------------------------------------------------------------------------------- total drift: 0.133331 -0.000000 0.027721 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.9743115468 eV energy without entropy= -647.9743115468 energy(sigma->0) = -647.97431155 d Force = 0.8639429E-02[ 0.719E-02, 0.101E-01] d Energy = 0.8981402E-02-0.342E-03 d Force =-0.2468308E+02[-0.246E+02,-0.247E+02] d Ewald =-0.2468305E+02-0.211E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008981 1 .order -0.008639 -0.010085 -0.007194 (g-gl).g = 0.718E-01 g.g = 0.821E-01 gl.gl = 0.376E-01 g(Force) = 0.821E-01 g(Stress)= 0.000E+00 ortho = 0.217E-02 gamma = 1.91079 trial = 0.11699 opt step = 0.40806 (harmonic = 0.40806) maximal distance =0.04351165 next E = -647.982919 (d E = -0.01759) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1754877E-01 (-0.1391166E+01) number of electron 480.0000033 magnetization augmentation part 17.4887562 magnetization free energy = -0.640341548039E+03 energy without entropy= -0.640341548039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3074710E-01 (-0.3273754E-01) number of electron 480.0000033 magnetization augmentation part 17.4878872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8649 0.8649 free energy = -0.640372295144E+03 energy without entropy= -0.640372295144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9022739E-03 (-0.5060429E-03) number of electron 480.0000033 magnetization augmentation part 17.4897694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5650 1.0170 2.1130 free energy = -0.640371392870E+03 energy without entropy= -0.640371392870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2268750E-04 (-0.5650371E-03) number of electron 480.0000033 magnetization augmentation part 17.4918472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 2.2975 1.0012 0.7188 free energy = -0.640371370183E+03 energy without entropy= -0.640371370183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4737734E-04 (-0.8941835E-04) number of electron 480.0000033 magnetization augmentation part 17.4918472 magnetization free energy = -0.640371417560E+03 energy without entropy= -0.640371417560E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1524 2 -40.1524 3 -39.5485 4 -39.5485 5 -38.9379 6 -38.9379 7 -42.8351 8 -42.8351 9 -43.7050 10 -43.7050 11 -42.6253 12 -42.6253 13 -97.5789 14 -97.5789 15 -97.7953 16 -97.7953 17 -96.4892 18 -96.4892 19 -97.5548 20 -97.5548 21 -96.6985 22 -96.6985 23 -97.4848 24 -97.4848 25 -96.6351 26 -96.6351 27 -97.7786 28 -97.7786 29 -97.7471 30 -97.7471 31 -79.3726 32 -79.3726 33 -79.1817 34 -79.1817 35 -79.0197 36 -79.0197 37 -78.7020 38 -78.7020 39 -79.6418 40 -79.6418 41 -78.3016 42 -78.3016 43 -79.6954 44 -79.6954 45 -79.1712 46 -79.1712 47 -79.5102 48 -79.5102 49 -78.5925 50 -78.5925 51 -80.1383 52 -80.1383 53 -78.8267 54 -78.8267 55 -79.6113 56 -79.6113 57 -78.7653 58 -78.7653 59 -79.7199 60 -79.7199 61 -78.5073 62 -78.5073 63 -79.3755 64 -79.3755 65 -78.5574 66 -78.5574 67 -42.7201 68 -42.7201 69 -42.6943 70 -42.6943 71 -42.6995 72 -42.6995 73 -42.7359 74 -42.7359 75 -42.4717 76 -42.4717 77 -41.8186 78 -41.8186 79 -42.5375 80 -42.5375 81 -42.3179 82 -42.3179 83 -41.4573 84 -41.4573 85 -43.0394 86 -43.0394 87 -41.5274 88 -41.5274 89 -43.2717 90 -43.2717 91 -42.6759 92 -42.6759 93 -43.1500 94 -43.1500 95 -43.2287 96 -43.2287 97 -43.0022 98 -43.0022 99 -42.8514 100 -42.8514 101 -42.0608 102 -42.0608 103 -41.8212 104 -41.8212 105 -42.9470 106 -42.9470 107 -42.8146 108 -42.8146 109 -44.0251 110 -44.0251 111 -41.9547 112 -41.9547 113 -43.4083 114 -43.4083 115 -42.4044 116 -42.4044 117 -42.7285 118 -42.7285 119 -42.2805 120 -42.2805 121 -42.8048 122 -42.8048 123 -41.8143 124 -41.8143 125 -43.0071 126 -43.0071 127 -43.3198 128 -43.3198 129 -41.8800 130 -41.8800 131 -42.7265 132 -42.7265 133 -42.2118 134 -42.2118 135 -42.8698 136 -42.8698 137 -41.9027 138 -41.9027 E-fermi : -3.8335 XC(G=0): -3.6602 alpha+bet : -2.6498 Fermi energy: -3.8334910604 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8704 2.00000 2 -32.8704 2.00000 3 -32.2651 2.00000 4 -32.2651 2.00000 5 -31.6582 2.00000 6 -31.6582 2.00000 7 -24.7505 2.00000 8 -24.7501 2.00000 9 -24.4359 2.00000 10 -24.4275 2.00000 11 -24.3591 2.00000 12 -24.3526 2.00000 13 -24.2492 2.00000 14 -24.2380 2.00000 15 -24.1367 2.00000 16 -24.1313 2.00000 17 -24.0450 2.00000 18 -24.0392 2.00000 19 -23.9520 2.00000 20 -23.9511 2.00000 21 -23.9326 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10.86910 -0.038871 0.022316 -0.101366 4.97251 0.65701 6.70861 0.036375 0.000684 -0.006703 13.03201 8.89399 6.70861 0.036375 -0.000684 -0.006703 0.37685 0.83971 13.56164 0.079045 0.081737 -0.018247 8.43635 8.71129 13.56164 0.079045 -0.081737 -0.018247 0.51860 3.68255 3.87744 0.042132 0.040229 0.023103 8.57810 5.86845 3.87744 0.042132 -0.040229 0.023103 7.35955 5.05398 3.42824 -0.078427 0.110800 0.009096 15.41905 4.49702 3.42824 -0.078427 -0.110800 0.009096 7.05006 9.24203 13.96759 -0.034355 -0.140156 -0.017064 15.10956 0.30897 13.96759 -0.034355 0.140156 -0.017064 12.25247 3.36506 4.59473 0.032598 0.012442 -0.011545 4.19297 6.18594 4.59473 0.032598 -0.012442 -0.011545 12.27710 1.34425 12.59400 -0.005587 0.018295 0.009688 4.21760 8.20675 12.59400 -0.005587 -0.018295 0.009688 4.19790 6.62390 12.58476 -0.011302 0.066450 -0.004750 12.25740 2.92710 12.58476 -0.011302 -0.066450 -0.004750 4.14069 7.73106 4.41373 0.016517 0.028249 -0.010872 12.20019 1.81994 4.41373 0.016517 -0.028249 -0.010872 5.96817 5.30211 13.81695 -0.018591 0.022537 -0.008020 14.02767 4.24889 13.81695 -0.018591 -0.022537 -0.008020 7.53804 9.00478 3.16564 -0.078314 0.071173 0.094203 15.59754 0.54622 3.16564 -0.078314 -0.071173 0.094203 6.77354 4.48190 12.76564 0.011651 0.023671 0.002187 14.83304 5.06910 12.76564 0.011651 -0.023671 0.002187 6.93711 0.43598 4.22150 0.048274 -0.008931 -0.028573 14.99661 9.11502 4.22150 0.048274 0.008931 -0.028573 5.49996 6.53114 9.81971 -0.082162 0.019207 -0.021931 13.55946 3.01986 9.81971 -0.082162 -0.019207 -0.021931 5.40241 7.97457 7.23550 -0.021923 -0.021096 0.043466 13.46191 1.57643 7.23550 -0.021923 0.021096 0.043466 6.89031 5.75184 9.82771 -0.000266 -0.025083 -0.008653 14.94981 3.79916 9.82771 -0.000266 0.025083 -0.008653 6.82818 8.71644 7.27377 -0.074602 -0.006556 -0.017112 14.88768 0.83456 7.27377 -0.074602 0.006556 -0.017112 9.34833 6.07223 11.99094 0.009433 -0.022040 -0.003055 1.28883 3.47877 11.99094 0.009433 0.022040 -0.003055 9.22675 8.40716 5.38514 -0.059647 -0.061338 -0.010662 1.16725 1.14384 5.38514 -0.059647 0.061338 -0.010662 9.22626 7.08158 6.25862 -0.070922 0.106565 0.040111 1.16676 2.46942 6.25862 -0.070922 -0.106565 0.040111 9.43641 7.63556 11.81142 0.043769 0.043491 0.000775 1.37691 1.91544 11.81142 0.043769 -0.043491 0.000775 7.10958 5.29330 7.01379 -0.005624 -0.070635 -0.036795 15.16908 4.25770 7.01379 -0.005624 0.070635 -0.036795 7.20333 9.12756 10.28473 -0.014473 -0.034999 0.000570 15.26283 0.42344 10.28473 -0.014473 0.034999 0.000570 6.66161 4.60509 5.65939 0.006321 0.022615 0.066902 14.72111 4.94591 5.65939 0.006321 -0.022615 0.066902 6.68444 0.39977 11.52081 -0.019229 0.065128 0.014940 14.74394 9.15123 11.52081 -0.019229 -0.065128 0.014940 ----------------------------------------------------------------------------------- total drift: 0.124457 -0.000000 0.045556 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.9890893058 eV energy without entropy= -647.9890893058 energy(sigma->0) = -647.98908931 d Force = 0.1366861E-01[ 0.944E-02, 0.179E-01] d Energy = 0.1477776E-01-0.111E-02 d Force =-0.6108222E+02[-0.608E+02,-0.613E+02] d Ewald =-0.6108162E+02-0.593E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1297356E+00 (-0.5540513E+01) number of electron 480.0000069 magnetization augmentation part 17.4843538 magnetization free energy = -0.640241634568E+03 energy without entropy= -0.640241634568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1230064E+00 (-0.1300021E+00) number of electron 480.0000069 magnetization augmentation part 17.4846297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8557 0.8557 free energy = -0.640364640959E+03 energy without entropy= -0.640364640959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3848022E-02 (-0.1918166E-02) number of electron 480.0000069 magnetization augmentation part 17.4861307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5799 1.0113 2.1485 free energy = -0.640360792937E+03 energy without entropy= -0.640360792937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3701651E-03 (-0.2291372E-02) number of electron 480.0000069 magnetization augmentation part 17.4883629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3372 2.2928 1.0052 0.7135 free energy = -0.640360422772E+03 energy without entropy= -0.640360422772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1817224E-03 (-0.3690261E-03) number of electron 480.0000069 magnetization augmentation part 17.4878815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 2.4534 1.0321 1.0321 0.7918 free energy = -0.640360604494E+03 energy without entropy= -0.640360604494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3752357E-06 (-0.1151937E-03) number of electron 480.0000069 magnetization augmentation part 17.4872485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2640 2.4708 1.1132 1.1132 0.8114 0.8114 free energy = -0.640360604869E+03 energy without entropy= -0.640360604869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.5251383E-04 (-0.1261879E-04) number of electron 480.0000069 magnetization augmentation part 17.4872485 magnetization free energy = -0.640360657383E+03 energy without entropy= -0.640360657383E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1660 2 -40.1660 3 -39.5486 4 -39.5486 5 -38.9511 6 -38.9511 7 -42.8723 8 -42.8723 9 -43.7381 10 -43.7381 11 -42.6502 12 -42.6502 13 -97.5904 14 -97.5904 15 -97.7990 16 -97.7990 17 -96.5060 18 -96.5060 19 -97.5477 20 -97.5477 21 -96.7081 22 -96.7081 23 -97.4980 24 -97.4980 25 -96.6299 26 -96.6299 27 -97.8093 28 -97.8093 29 -97.7479 30 -97.7479 31 -79.4503 32 -79.4503 33 -79.2045 34 -79.2045 35 -79.0624 36 -79.0624 37 -78.7024 38 -78.7024 39 -79.6313 40 -79.6313 41 -78.3243 42 -78.3243 43 -79.6740 44 -79.6740 45 -79.1575 46 -79.1575 47 -79.5015 48 -79.5015 49 -78.6089 50 -78.6089 51 -80.1692 52 -80.1692 53 -78.8305 54 -78.8305 55 -79.6610 56 -79.6610 57 -78.7710 58 -78.7710 59 -79.7067 60 -79.7067 61 -78.5259 62 -78.5259 63 -79.3979 64 -79.3979 65 -78.5794 66 -78.5794 67 -42.7993 68 -42.7993 69 -42.7788 70 -42.7788 71 -42.7169 72 -42.7169 73 -42.7776 74 -42.7776 75 -42.4645 76 -42.4645 77 -41.8441 78 -41.8441 79 -42.5732 80 -42.5732 81 -42.3141 82 -42.3141 83 -41.4704 84 -41.4704 85 -43.0273 86 -43.0273 87 -41.5466 88 -41.5466 89 -43.1486 90 -43.1486 91 -42.7039 92 -42.7039 93 -43.1827 94 -43.1827 95 -43.2398 96 -43.2398 97 -43.0212 98 -43.0212 99 -42.8545 100 -42.8545 101 -42.1121 102 -42.1121 103 -41.8257 104 -41.8257 105 -42.9280 106 -42.9280 107 -42.7970 108 -42.7970 109 -44.0140 110 -44.0140 111 -41.9623 112 -41.9623 113 -43.4876 114 -43.4876 115 -42.4434 116 -42.4434 117 -42.7494 118 -42.7494 119 -42.2760 120 -42.2760 121 -42.8437 122 -42.8437 123 -41.8364 124 -41.8364 125 -43.0131 126 -43.0131 127 -43.1920 128 -43.1920 129 -41.8622 130 -41.8622 131 -42.8184 132 -42.8184 133 -42.2471 134 -42.2471 135 -42.8102 136 -42.8102 137 -41.9266 138 -41.9266 E-fermi : -3.8381 XC(G=0): -3.6614 alpha+bet : -2.6498 Fermi energy: -3.8380646190 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8832 2.00000 2 -32.8832 2.00000 3 -32.2657 2.00000 4 -32.2657 2.00000 5 -31.6713 2.00000 6 -31.6713 2.00000 7 -24.7782 2.00000 8 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2.00000 108 -11.0965 2.00000 109 -10.9882 2.00000 110 -10.8753 2.00000 111 -10.7987 2.00000 112 -10.7065 2.00000 113 -10.6181 2.00000 114 -10.6175 2.00000 115 -10.3102 2.00000 116 -10.2719 2.00000 117 -9.9564 2.00000 118 -9.9001 2.00000 119 -9.4466 2.00000 120 -9.4374 2.00000 121 -9.4261 2.00000 122 -9.4105 2.00000 123 -9.3452 2.00000 124 -9.2618 2.00000 125 -9.0735 2.00000 126 -9.0559 2.00000 127 -9.0027 2.00000 128 -8.9202 2.00000 129 -8.8988 2.00000 130 -8.8791 2.00000 131 -8.8644 2.00000 132 -8.8360 2.00000 133 -8.8323 2.00000 134 -8.7836 2.00000 135 -8.6945 2.00000 136 -8.6832 2.00000 137 -8.5695 2.00000 138 -8.5546 2.00000 139 -8.4616 2.00000 140 -8.4018 2.00000 141 -8.3566 2.00000 142 -8.3105 2.00000 143 -8.2663 2.00000 144 -8.1285 2.00000 145 -8.1000 2.00000 146 -8.0905 2.00000 147 -8.0168 2.00000 148 -8.0151 2.00000 149 -7.9374 2.00000 150 -7.8174 2.00000 151 -7.1675 2.00000 152 -7.1525 2.00000 153 -7.0124 2.00000 154 -6.9904 2.00000 155 -6.9077 2.00000 156 -6.8956 2.00000 157 -6.7446 2.00000 158 -6.7196 2.00000 159 -6.6552 2.00000 160 -6.6474 2.00000 161 -6.5595 2.00000 162 -6.4995 2.00000 163 -6.4529 2.00000 164 -6.3952 2.00000 165 -6.3123 2.00000 166 -6.2995 2.00000 167 -6.2901 2.00000 168 -6.2828 2.00000 169 -6.2338 2.00000 170 -6.1970 2.00000 171 -5.9986 2.00000 172 -5.9862 2.00000 173 -5.9283 2.00000 174 -5.8653 2.00000 175 -5.8221 2.00000 176 -5.7927 2.00000 177 -5.7560 2.00000 178 -5.7420 2.00000 179 -5.7219 2.00000 180 -5.7098 2.00000 181 -5.6841 2.00000 182 -5.6510 2.00000 183 -5.6074 2.00000 184 -5.6053 2.00000 185 -5.5945 2.00000 186 -5.5853 2.00000 187 -5.5694 2.00000 188 -5.5524 2.00000 189 -5.5408 2.00000 190 -5.5054 2.00000 191 -5.4913 2.00000 192 -5.4821 2.00000 193 -5.4806 2.00000 194 -5.4733 2.00000 195 -5.4493 2.00000 196 -5.4456 2.00000 197 -5.4421 2.00000 198 -5.4303 2.00000 199 -5.3868 2.00000 200 -5.3689 2.00000 201 -5.3599 2.00000 202 -5.3581 2.00000 203 -5.3525 2.00000 204 -5.3244 2.00000 205 -5.3132 2.00000 206 -5.2986 2.00000 207 -5.2935 2.00000 208 -5.2855 2.00000 209 -5.2776 2.00000 210 -5.2570 2.00000 211 -5.2449 2.00000 212 -5.2269 2.00000 213 -5.2052 2.00000 214 -5.2039 2.00000 215 -5.1876 2.00000 216 -5.1871 2.00000 217 -5.1691 2.00000 218 -5.1628 2.00000 219 -5.1025 2.00000 220 -5.0936 2.00000 221 -5.0874 2.00000 222 -5.0586 2.00000 223 -4.6446 2.00000 224 -4.6083 2.00000 225 -4.5366 2.00000 226 -4.5323 2.00000 227 -4.4915 2.00000 228 -4.4437 2.00000 229 -4.4018 2.00000 230 -4.3806 2.00000 231 -4.3524 2.00000 232 -4.3248 2.00000 233 -4.3140 2.00000 234 -4.2925 2.00000 235 -4.2642 2.00000 236 -4.2155 2.00000 237 -4.1767 2.00000 238 -4.1446 2.00000 239 -4.1174 2.00000 240 -4.1106 2.00000 241 -0.1448 0.00000 242 0.4817 0.00000 243 0.7495 0.00000 244 0.7976 0.00000 245 1.3003 0.00000 246 1.3967 0.00000 247 1.5993 0.00000 248 1.6166 0.00000 249 1.7124 0.00000 250 1.8013 0.00000 251 2.0712 0.00000 252 2.1011 0.00000 253 2.1031 0.00000 254 2.1651 0.00000 255 2.2814 0.00000 256 2.2925 0.00000 257 2.3359 0.00000 258 2.3648 0.00000 259 2.3999 0.00000 260 2.5237 0.00000 261 2.5459 0.00000 262 2.5687 0.00000 263 2.6099 0.00000 264 2.6139 0.00000 265 2.6759 0.00000 266 2.7018 0.00000 267 2.7758 0.00000 268 2.8250 0.00000 269 2.8830 0.00000 270 2.9020 0.00000 271 2.9934 0.00000 272 3.0020 0.00000 273 3.0464 0.00000 274 3.0612 0.00000 275 3.1068 0.00000 276 3.1399 0.00000 277 3.1618 0.00000 278 3.1811 0.00000 279 3.2231 0.00000 280 3.2286 0.00000 281 3.2825 0.00000 282 3.3447 0.00000 283 3.3449 0.00000 284 3.3865 0.00000 285 3.3992 0.00000 286 3.4257 0.00000 287 3.4443 0.00000 288 3.4839 0.00000 289 3.4890 0.00000 290 3.5174 0.00000 291 3.5468 0.00000 292 3.6194 0.00000 293 3.6582 0.00000 294 3.7003 0.00000 295 3.7177 0.00000 296 3.7726 0.00000 297 3.7767 0.00000 298 3.7893 0.00000 299 3.8556 0.00000 300 3.8583 0.00000 301 3.8779 0.00000 302 3.9107 0.00000 303 3.9390 0.00000 304 3.9467 0.00000 305 3.9927 0.00000 306 3.9972 0.00000 307 4.0242 0.00000 308 4.1113 0.00000 309 4.1136 0.00000 310 4.1240 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-0.203778 -0.065591 0.059347 4.77291 6.97905 4.43253 0.107165 0.146812 -0.022691 12.83241 2.57195 4.43253 0.107165 -0.146812 -0.022691 4.79877 7.42127 12.67618 0.092048 -0.096073 0.026067 12.85827 2.12973 12.67618 0.092048 0.096073 0.026067 6.92851 9.04772 3.91758 0.131718 -0.238888 -0.263049 14.98801 0.50328 3.91758 0.131718 0.238888 -0.263049 6.68041 5.39311 13.17308 -0.014162 -0.036992 0.006491 14.73991 4.15789 13.17308 -0.014162 0.036992 0.006491 6.09503 8.41760 6.66215 0.028074 0.027466 0.015710 14.15453 1.13340 6.66215 0.028074 -0.027466 0.015710 6.31069 6.36944 10.33600 0.168838 -0.068409 0.065572 14.37019 3.18156 10.33600 0.168838 0.068409 0.065572 8.74345 7.55455 5.55903 0.226024 -0.149333 0.399512 0.68395 1.99645 5.55903 0.226024 0.149333 0.399512 8.81445 6.86017 11.71745 0.065975 0.060607 0.014805 0.75495 2.69083 11.71745 0.065975 -0.060607 0.014805 6.67323 5.47689 6.14648 -0.155177 -0.190849 -0.371270 14.73273 4.07411 6.14648 -0.155177 0.190849 -0.371270 6.75241 9.03194 11.14520 0.015495 -0.028549 -0.021259 14.81191 0.51906 11.14520 0.015495 0.028549 -0.021259 9.55554 6.29673 8.60354 -0.085020 -0.059091 0.000729 1.49604 3.25427 8.60354 -0.085020 0.059091 0.000729 9.53136 7.88672 8.57695 -0.096035 0.074785 0.052635 1.47186 1.66428 8.57695 -0.096035 -0.074785 0.052635 6.63897 3.08838 8.53254 0.015863 0.035053 -0.022605 14.69847 6.46262 8.53254 0.015863 -0.035053 -0.022605 6.69306 1.52837 8.59722 0.003194 -0.075875 -0.015082 14.75256 8.02263 8.59722 0.003194 0.075875 -0.015082 11.61058 5.26242 6.64902 0.059526 -0.030727 0.076990 3.55108 4.28858 6.64902 0.059526 0.030727 0.076990 11.63086 9.03474 10.48382 0.012311 -0.070020 0.011876 3.57136 0.51626 10.48382 0.012311 0.070020 0.011876 4.11646 5.02633 7.91866 -0.023330 -0.013022 -0.039760 12.17596 4.52467 7.91866 -0.023330 0.013022 -0.039760 3.94135 9.24060 9.18689 0.003261 0.078229 0.017570 12.00085 0.31040 9.18689 0.003261 -0.078229 0.017570 11.86126 5.59756 10.86514 -0.119722 -0.090303 -0.001744 3.80176 3.95344 10.86514 -0.119722 0.090303 -0.001744 11.50724 9.00804 6.38893 0.052118 -0.146335 0.025138 3.44774 0.54296 6.38893 0.052118 0.146335 0.025138 5.11052 3.07890 10.86427 -0.031001 -0.034554 -0.118871 13.17002 6.47210 10.86427 -0.031001 0.034554 -0.118871 4.96211 0.60868 6.71734 -0.253197 0.219155 0.007898 13.02161 8.94232 6.71734 -0.253197 -0.219155 0.007898 0.38842 0.82860 13.54300 0.296544 0.028851 -0.071198 8.44792 8.72240 13.54300 0.296544 -0.028851 -0.071198 0.54026 3.66978 3.88823 0.159334 0.064327 0.083392 8.59976 5.88122 3.88823 0.159334 -0.064327 0.083392 7.39579 5.03690 3.46668 -0.145620 -0.097307 -0.018420 15.45529 4.51410 3.46668 -0.145620 0.097307 -0.018420 7.07161 9.25598 13.95246 -0.109186 -0.037931 0.014178 15.13111 0.29502 13.95246 -0.109186 0.037931 0.014178 12.25540 3.35984 4.58298 -0.042000 0.097573 0.010646 4.19590 6.19116 4.58298 -0.042000 -0.097573 0.010646 12.28100 1.33696 12.59819 -0.080130 -0.056588 0.003075 4.22150 8.21404 12.59819 -0.080130 0.056588 0.003075 4.19823 6.63048 12.58171 -0.007158 0.099896 -0.004394 12.25773 2.92052 12.58171 -0.007158 -0.099896 -0.004394 4.13883 7.73758 4.41335 0.054010 -0.027420 -0.008467 12.19833 1.81342 4.41335 0.054010 0.027420 -0.008467 5.93966 5.30277 13.79762 0.026772 0.038810 -0.040013 13.99916 4.24823 13.79762 0.026772 -0.038810 -0.040013 7.54582 9.01800 3.15952 -0.172911 0.063206 0.217959 15.60532 0.53300 3.15952 -0.172911 -0.063206 0.217959 6.77303 4.48930 12.76593 0.022429 0.026430 0.003321 14.83253 5.06170 12.76593 0.022429 -0.026430 0.003321 6.94251 0.43430 4.22467 0.051078 0.106691 0.020986 15.00201 9.11670 4.22467 0.051078 -0.106691 0.020986 5.50052 6.53306 9.81533 -0.188699 0.050169 -0.068256 13.56002 3.01794 9.81533 -0.188699 -0.050169 -0.068256 5.40263 7.97259 7.23297 0.001549 -0.009017 0.021036 13.46213 1.57841 7.23297 0.001549 0.009017 0.021036 6.88693 5.75376 9.82652 -0.007175 -0.007537 0.024029 14.94643 3.79724 9.82652 -0.007175 0.007537 0.024029 6.82658 8.71818 7.27300 -0.068795 0.001937 -0.021606 14.88608 0.83282 7.27300 -0.068795 -0.001937 -0.021606 9.34476 6.06587 11.98345 -0.012886 -0.028087 -0.009768 1.28526 3.48513 11.98345 -0.012886 0.028087 -0.009768 9.21777 8.40919 5.38118 -0.028607 -0.028118 -0.005798 1.15827 1.14181 5.38118 -0.028607 0.028118 -0.005798 9.20894 7.12417 6.32069 -0.205928 0.250706 -0.229349 1.14944 2.42683 6.32069 -0.205928 -0.250706 -0.229349 9.44149 7.62667 11.80762 -0.039551 -0.008995 -0.007759 1.38199 1.92433 11.80762 -0.039551 0.008995 -0.007759 7.10025 5.29518 7.01726 0.098990 -0.108808 0.159193 15.15975 4.25582 7.01726 0.098990 0.108808 0.159193 7.20015 9.12888 10.27592 0.004958 -0.052507 -0.029228 15.25965 0.42212 10.27592 0.004958 0.052507 -0.029228 6.65265 4.60730 5.66149 0.021096 0.245348 0.200772 14.71215 4.94370 5.66149 0.021096 -0.245348 0.200772 6.68288 0.39964 11.50946 -0.027775 0.100618 0.046455 14.74238 9.15136 11.50946 -0.027775 -0.100618 0.046455 ----------------------------------------------------------------------------------- total drift: -0.039686 -0.000000 -0.013013 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.9840260171 eV energy without entropy= -647.9840260171 energy(sigma->0) = -647.98402602 d Force =-0.6677100E-02[-0.322E-01, 0.189E-01] d Energy =-0.5063289E-02-0.161E-02 d Force =-0.1207813E+03[-0.120E+03,-0.122E+03] d Ewald =-0.1207726E+03-0.867E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3537406E-01 (-0.2194380E+01) number of electron 480.0000042 magnetization augmentation part 17.4966882 magnetization free energy = -0.640325230812E+03 energy without entropy= -0.640325230812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5039312E-01 (-0.5366403E-01) number of electron 480.0000042 magnetization augmentation part 17.4995546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8489 0.8489 free energy = -0.640375623935E+03 energy without entropy= -0.640375623935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1799325E-02 (-0.8669751E-03) number of electron 480.0000042 magnetization augmentation part 17.4933406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5110 1.0226 1.9993 free energy = -0.640373824609E+03 energy without entropy= -0.640373824609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5460033E-04 (-0.9808122E-03) number of electron 480.0000042 magnetization augmentation part 17.4880024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 2.2302 0.9825 0.7643 free energy = -0.640373770009E+03 energy without entropy= -0.640373770009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4895263E-04 (-0.1434853E-03) number of electron 480.0000042 magnetization augmentation part 17.4891734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 2.4524 1.0459 1.0459 0.8073 free energy = -0.640373818962E+03 energy without entropy= -0.640373818962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1539011E-04 (-0.5726556E-04) number of electron 480.0000042 magnetization augmentation part 17.4891734 magnetization free energy = -0.640373803571E+03 energy without entropy= -0.640373803571E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1613 2 -40.1613 3 -39.5526 4 -39.5526 5 -38.9492 6 -38.9492 7 -42.8580 8 -42.8580 9 -43.7229 10 -43.7229 11 -42.6385 12 -42.6385 13 -97.5905 14 -97.5905 15 -97.8032 16 -97.8032 17 -96.5010 18 -96.5010 19 -97.5553 20 -97.5553 21 -96.7076 22 -96.7076 23 -97.4929 24 -97.4929 25 -96.6376 26 -96.6376 27 -97.7984 28 -97.7984 29 -97.7551 30 -97.7551 31 -79.4102 32 -79.4102 33 -79.1982 34 -79.1982 35 -79.0423 36 -79.0423 37 -78.7090 38 -78.7090 39 -79.6439 40 -79.6439 41 -78.3174 42 -78.3174 43 -79.6895 44 -79.6895 45 -79.1650 46 -79.1650 47 -79.5098 48 -79.5098 49 -78.6033 50 -78.6033 51 -80.1557 52 -80.1557 53 -78.8302 54 -78.8302 55 -79.6367 56 -79.6367 57 -78.7737 58 -78.7737 59 -79.7218 60 -79.7218 61 -78.5195 62 -78.5195 63 -79.3895 64 -79.3895 65 -78.5712 66 -78.5712 67 -42.7594 68 -42.7594 69 -42.7373 70 -42.7373 71 -42.7130 72 -42.7130 73 -42.7611 74 -42.7611 75 -42.4763 76 -42.4763 77 -41.8360 78 -41.8360 79 -42.5567 80 -42.5567 81 -42.3241 82 -42.3241 83 -41.4702 84 -41.4702 85 -43.0445 86 -43.0445 87 -41.5407 88 -41.5407 89 -43.2360 90 -43.2360 91 -42.6914 92 -42.6914 93 -43.1700 94 -43.1700 95 -43.2358 96 -43.2358 97 -43.0064 98 -43.0064 99 -42.8533 100 -42.8533 101 -42.0861 102 -42.0861 103 -41.8268 104 -41.8268 105 -42.9436 106 -42.9436 107 -42.8135 108 -42.8135 109 -44.0318 110 -44.0318 111 -41.9584 112 -41.9584 113 -43.4457 114 -43.4457 115 -42.4271 116 -42.4271 117 -42.7447 118 -42.7447 119 -42.2844 120 -42.2844 121 -42.8284 122 -42.8284 123 -41.8291 124 -41.8291 125 -43.0164 126 -43.0164 127 -43.2897 128 -43.2897 129 -41.8782 130 -41.8782 131 -42.7681 132 -42.7681 133 -42.2334 134 -42.2334 135 -42.8508 136 -42.8508 137 -41.9163 138 -41.9163 E-fermi : -3.8471 XC(G=0): -3.6615 alpha+bet : -2.6498 Fermi energy: -3.8470972652 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8791 2.00000 2 -32.8791 2.00000 3 -32.2693 2.00000 4 -32.2693 2.00000 5 -31.6695 2.00000 6 -31.6695 2.00000 7 -24.7687 2.00000 8 -24.7683 2.00000 9 -24.4424 2.00000 10 -24.4344 2.00000 11 -24.3566 2.00000 12 -24.3519 2.00000 13 -24.2546 2.00000 14 -24.2391 2.00000 15 -24.1453 2.00000 16 -24.1367 2.00000 17 -24.0548 2.00000 18 -24.0478 2.00000 19 -23.9851 2.00000 20 -23.9827 2.00000 21 -23.9468 2.00000 22 -23.9460 2.00000 23 -23.8699 2.00000 24 -23.8694 2.00000 25 -23.8655 2.00000 26 -23.8649 2.00000 27 -23.6453 2.00000 28 -23.6449 2.00000 29 -23.5101 2.00000 30 -23.5098 2.00000 31 -23.4005 2.00000 32 -23.4005 2.00000 33 -23.2788 2.00000 34 -23.2787 2.00000 35 -23.1936 2.00000 36 -23.1933 2.00000 37 -23.1251 2.00000 38 -23.1231 2.00000 39 -23.0674 2.00000 40 -23.0659 2.00000 41 -22.8498 2.00000 42 -22.8495 2.00000 43 -17.4489 2.00000 44 -17.4442 2.00000 45 -17.4143 2.00000 46 -17.4125 2.00000 47 -17.3733 2.00000 48 -17.3725 2.00000 49 -17.1925 2.00000 50 -17.1835 2.00000 51 -17.1638 2.00000 52 -17.1557 2.00000 53 -17.0814 2.00000 54 -17.0683 2.00000 55 -16.4097 2.00000 56 -16.4094 2.00000 57 -16.2758 2.00000 58 -16.2752 2.00000 59 -16.2733 2.00000 60 -16.2723 2.00000 61 -16.2394 2.00000 62 -16.2351 2.00000 63 -16.2276 2.00000 64 -16.2240 2.00000 65 -16.1172 2.00000 66 -16.1146 2.00000 67 -15.7488 2.00000 68 -15.7452 2.00000 69 -15.7282 2.00000 70 -15.7276 2.00000 71 -15.7113 2.00000 72 -15.7072 2.00000 73 -15.1491 2.00000 74 -15.1485 2.00000 75 -15.1186 2.00000 76 -15.1185 2.00000 77 -15.0883 2.00000 78 -15.0875 2.00000 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-8.9060 2.00000 129 -8.8875 2.00000 130 -8.8777 2.00000 131 -8.8598 2.00000 132 -8.8297 2.00000 133 -8.8263 2.00000 134 -8.7746 2.00000 135 -8.6847 2.00000 136 -8.6750 2.00000 137 -8.5633 2.00000 138 -8.5503 2.00000 139 -8.4534 2.00000 140 -8.3989 2.00000 141 -8.3532 2.00000 142 -8.2999 2.00000 143 -8.2608 2.00000 144 -8.1241 2.00000 145 -8.0887 2.00000 146 -8.0798 2.00000 147 -8.0129 2.00000 148 -8.0110 2.00000 149 -7.9311 2.00000 150 -7.8101 2.00000 151 -7.1541 2.00000 152 -7.1381 2.00000 153 -7.0007 2.00000 154 -6.9799 2.00000 155 -6.9047 2.00000 156 -6.8917 2.00000 157 -6.7576 2.00000 158 -6.7285 2.00000 159 -6.6412 2.00000 160 -6.6369 2.00000 161 -6.5382 2.00000 162 -6.4931 2.00000 163 -6.4453 2.00000 164 -6.3929 2.00000 165 -6.3074 2.00000 166 -6.2947 2.00000 167 -6.2875 2.00000 168 -6.2791 2.00000 169 -6.2326 2.00000 170 -6.1936 2.00000 171 -5.9971 2.00000 172 -5.9860 2.00000 173 -5.9251 2.00000 174 -5.8621 2.00000 175 -5.8160 2.00000 176 -5.7902 2.00000 177 -5.7546 2.00000 178 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0.426E-11 -.393E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97963 2.23775 4.03245 0.002721 -0.017587 0.043519 12.03913 7.31325 4.03245 0.002721 0.017587 0.043519 1.13923 7.05414 6.51595 0.026612 -0.015276 -0.002371 9.19873 2.49686 6.51595 0.026612 0.015276 -0.002371 1.40036 7.25268 10.69515 0.027636 0.002866 -0.007077 9.45986 2.29832 10.69515 0.027636 -0.002866 -0.007077 4.07151 2.39207 8.55087 -0.010131 -0.198908 0.065658 12.13101 7.15893 8.55087 -0.010131 0.198908 0.065658 6.73363 7.21708 5.05100 -0.001305 0.028868 0.053128 14.79313 2.33392 5.05100 -0.001305 -0.028868 0.053128 6.80451 7.21600 12.14216 -0.027812 0.014752 0.013455 14.86401 2.33500 12.14216 -0.027812 -0.014752 0.013455 11.90529 2.35884 8.38872 0.005931 -0.003270 -0.025041 3.84579 7.19216 8.38872 0.005931 0.003270 -0.025041 2.45176 9.16658 4.66287 -0.008708 0.044131 -0.029106 10.51126 0.38442 4.66287 -0.008708 -0.044131 -0.029106 2.79147 5.05148 12.23781 0.017211 -0.002152 0.042075 10.85097 4.49952 12.23781 0.017211 0.002152 0.042075 2.51448 4.73817 4.83315 0.061424 0.012178 -0.009294 10.57398 4.81283 4.83315 0.061424 -0.012178 -0.009294 2.51375 0.15554 12.24948 -0.013544 0.011312 0.006720 10.57325 9.39546 12.24948 -0.013544 -0.011312 0.006720 6.90610 2.77888 4.33049 0.012806 0.013307 0.019033 14.96560 6.77212 4.33049 0.012806 -0.013307 0.019033 6.70588 2.44531 12.07228 -0.017659 -0.004582 -0.001330 14.76538 7.10569 12.07228 -0.017659 0.004582 -0.001330 0.23595 9.46389 8.48766 0.018900 -0.008795 -0.046416 8.29545 0.08711 8.48766 0.018900 0.008795 -0.046416 0.16716 4.96902 8.66285 0.001138 0.004302 -0.007589 8.22666 4.58198 8.66285 0.001138 -0.004302 -0.007589 1.99356 2.45803 8.29753 0.007647 -0.021357 -0.073878 10.05306 7.09297 8.29753 0.007647 0.021357 -0.073878 6.13439 2.28015 8.28817 0.028129 0.023972 0.030441 14.19389 7.27085 8.28817 0.028129 -0.023972 0.030441 4.07085 4.14672 7.48521 -0.040896 0.049658 -0.087912 12.13035 5.40428 7.48521 -0.040896 -0.049658 -0.087912 3.97019 0.59671 9.56837 -0.034686 0.011223 -0.069485 12.02969 8.95429 9.56837 -0.034686 -0.011223 -0.069485 4.14236 1.17608 6.73104 0.098822 -0.158596 -0.048413 12.20186 8.37492 6.73104 0.098822 0.158596 -0.048413 4.37871 3.39955 10.26912 0.136341 -0.074158 0.086426 12.43821 6.15145 10.26912 0.136341 0.074158 0.086426 7.67292 5.98075 3.53058 -0.068225 0.069077 0.012131 15.73242 3.57025 3.53058 -0.068225 -0.069077 0.012131 7.53615 8.41414 13.78663 -0.087656 0.162207 0.035707 15.59565 1.13686 13.78663 -0.087656 -0.162207 0.035707 4.77296 6.97519 4.43515 0.055754 0.047376 -0.004172 12.83246 2.57581 4.43515 0.055754 -0.047376 -0.004172 4.79889 7.41650 12.67547 0.046560 -0.032938 0.016566 12.85839 2.13450 12.67547 0.046560 0.032938 0.016566 6.92160 9.04611 3.91680 0.071812 -0.172803 -0.156469 14.98110 0.50489 3.91680 0.071812 0.172803 -0.156469 6.68519 5.38972 13.17102 0.020914 -0.021002 -0.029135 14.74469 4.16128 13.17102 0.020914 0.021002 -0.029135 6.09629 8.41433 6.66358 0.055097 0.044161 0.005141 14.15579 1.13667 6.66358 0.055097 -0.044161 0.005141 6.31452 6.36973 10.33579 0.090135 -0.038755 0.037617 14.37402 3.18127 10.33579 0.090135 0.038755 0.037617 8.73897 7.55726 5.55613 0.144861 -0.042438 0.187670 0.67947 1.99374 5.55613 0.144861 0.042438 0.187670 8.81559 6.86402 11.72414 -0.009826 0.023609 0.004645 0.75609 2.68698 11.72414 -0.009826 -0.023609 0.004645 6.67797 5.47341 6.14009 -0.072565 -0.071735 -0.145884 14.73747 4.07759 6.14009 -0.072565 0.071735 -0.145884 6.75497 9.03181 11.15176 0.015237 -0.025021 -0.035036 14.81447 0.51919 11.15176 0.015237 0.025021 -0.035036 9.55394 6.29614 8.60427 -0.044291 -0.021427 -0.018080 1.49444 3.25486 8.60427 -0.044291 0.021427 -0.018080 9.53234 7.88593 8.57714 -0.053962 0.025910 0.023017 1.47284 1.66507 8.57714 -0.053962 -0.025910 0.023017 6.64226 3.09009 8.53203 0.011900 0.045221 -0.022513 14.70176 6.46091 8.53203 0.011900 -0.045221 -0.022513 6.69148 1.52966 8.60025 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-0.068918 0.138109 6.77335 4.48463 12.76574 0.016398 0.025050 0.003172 14.83285 5.06637 12.76574 0.016398 -0.025050 0.003172 6.93910 0.43536 4.22267 0.050223 0.035234 -0.010216 14.99860 9.11564 4.22267 0.050223 -0.035234 -0.010216 5.50017 6.53185 9.81809 -0.120500 0.030541 -0.038086 13.55967 3.01915 9.81809 -0.120500 -0.030541 -0.038086 5.40249 7.97384 7.23456 -0.013567 -0.016938 0.035360 13.46199 1.57716 7.23456 -0.013567 0.016938 0.035360 6.88906 5.75255 9.82727 -0.002189 -0.019290 0.003652 14.94856 3.79845 9.82727 -0.002189 0.019290 0.003652 6.82759 8.71708 7.27349 -0.072361 -0.003458 -0.018877 14.88709 0.83392 7.27349 -0.072361 0.003458 -0.018877 9.34701 6.06988 11.98817 0.001093 -0.023945 -0.004816 1.28751 3.48112 11.98817 0.001093 0.023945 -0.004816 9.22343 8.40791 5.38368 -0.045447 -0.046676 -0.009011 1.16393 1.14309 5.38368 -0.045447 0.046676 -0.009011 9.21986 7.09731 6.28155 -0.110541 0.152536 -0.034622 1.16036 2.45369 6.28155 -0.110541 -0.152536 -0.034622 9.43828 7.63228 11.81002 0.014163 0.024611 -0.001294 1.37878 1.91872 11.81002 0.014163 -0.024611 -0.001294 7.10613 5.29399 7.01507 0.032361 -0.084323 0.032820 15.16563 4.25701 7.01507 0.032361 0.084323 0.032820 7.20215 9.12805 10.28148 -0.007638 -0.041398 -0.008676 15.26165 0.42295 10.28148 -0.007638 0.041398 -0.008676 6.65830 4.60591 5.66017 0.012170 0.105665 0.115838 14.71780 4.94509 5.66017 0.012170 -0.105665 0.115838 6.68387 0.39972 11.51662 -0.021816 0.079320 0.027762 14.74337 9.15128 11.51662 -0.021816 -0.079320 0.027762 ----------------------------------------------------------------------------------- total drift: 0.003341 -0.000000 -0.011779 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -647.9934260223 eV energy without entropy= -647.9934260223 energy(sigma->0) = -647.99342602 d Force = 0.9535810E-02[-0.125E-02, 0.203E-01] d Energy = 0.9400005E-02 0.136E-03 d Force = 0.7595418E+02[ 0.763E+02, 0.756E+02] d Ewald = 0.7595178E+02 0.240E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1444925E-02 (-0.4447605E+00) number of electron 480.0000049 magnetization augmentation part 17.4913616 magnetization free energy = -0.640375263887E+03 energy without entropy= -0.640375263887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9537910E-02 (-0.1042632E-01) number of electron 480.0000049 magnetization augmentation part 17.4903884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8432 0.8432 free energy = -0.640384801797E+03 energy without entropy= -0.640384801797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3922057E-03 (-0.1609232E-03) number of electron 480.0000049 magnetization augmentation part 17.4915816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5495 1.0222 2.0768 free energy = -0.640384409591E+03 energy without entropy= -0.640384409591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6951751E-04 (-0.2008691E-03) number of electron 480.0000049 magnetization augmentation part 17.4930652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3213 2.2752 1.0024 0.6862 free energy = -0.640384340074E+03 energy without entropy= -0.640384340074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9156582E-05 (-0.3262350E-04) number of electron 480.0000049 magnetization augmentation part 17.4930652 magnetization free energy = -0.640384349230E+03 energy without entropy= -0.640384349230E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1622 2 -40.1622 3 -39.5521 4 -39.5521 5 -38.9537 6 -38.9537 7 -42.8687 8 -42.8687 9 -43.7281 10 -43.7281 11 -42.6448 12 -42.6448 13 -97.5962 14 -97.5962 15 -97.7981 16 -97.7981 17 -96.5091 18 -96.5091 19 -97.5509 20 -97.5509 21 -96.7137 22 -96.7137 23 -97.4936 24 -97.4936 25 -96.6329 26 -96.6329 27 -97.8027 28 -97.8027 29 -97.7572 30 -97.7572 31 -79.4231 32 -79.4231 33 -79.2021 34 -79.2021 35 -79.0497 36 -79.0497 37 -78.7186 38 -78.7186 39 -79.6493 40 -79.6493 41 -78.3213 42 -78.3213 43 -79.6818 44 -79.6818 45 -79.1642 46 -79.1642 47 -79.5029 48 -79.5029 49 -78.6108 50 -78.6108 51 -80.1620 52 -80.1620 53 -78.8326 54 -78.8326 55 -79.6469 56 -79.6469 57 -78.7721 58 -78.7721 59 -79.7213 60 -79.7213 61 -78.5232 62 -78.5232 63 -79.3934 64 -79.3934 65 -78.5746 66 -78.5746 67 -42.7663 68 -42.7663 69 -42.7450 70 -42.7450 71 -42.7167 72 -42.7167 73 -42.7661 74 -42.7661 75 -42.4863 76 -42.4863 77 -41.8468 78 -41.8468 79 -42.5655 80 -42.5655 81 -42.3408 82 -42.3408 83 -41.4504 84 -41.4504 85 -43.0583 86 -43.0583 87 -41.5727 88 -41.5727 89 -43.2365 90 -43.2365 91 -42.6737 92 -42.6737 93 -43.1501 94 -43.1501 95 -43.2291 96 -43.2291 97 -43.0443 98 -43.0443 99 -42.8401 100 -42.8401 101 -42.0925 102 -42.0925 103 -41.8381 104 -41.8381 105 -42.9370 106 -42.9370 107 -42.8054 108 -42.8054 109 -44.0650 110 -44.0650 111 -41.9694 112 -41.9694 113 -43.4347 114 -43.4347 115 -42.4061 116 -42.4061 117 -42.7383 118 -42.7383 119 -42.2879 120 -42.2879 121 -42.8502 122 -42.8502 123 -41.8295 124 -41.8295 125 -43.0256 126 -43.0256 127 -43.2976 128 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-0.98721 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.58841 -8.66200 -8.18079 0.00000 0.00000 0.03237 ------------------------------------------------------------------------------------- Total -9.14578 -13.64983 -3.74677 0.00000 0.00000 -0.93083 in kB -3.66076 -5.46358 -1.49971 0.00000 0.00000 -0.37258 external pressure = -3.54 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.360E+01 -.624E+00 0.708E+01 -.387E-03 -.613E-03 -.117E-03 -.321E+02 0.826E+01 0.749E+01 0.357E+02 -.887E+01 -.146E+02 -.360E+01 0.624E+00 0.708E+01 -.387E-03 0.613E-03 -.117E-03 0.527E+01 0.676E+02 0.111E+03 -.553E+01 -.744E+02 -.114E+03 0.262E+00 0.678E+01 0.385E+01 -.271E-03 0.143E-02 0.185E-02 0.527E+01 -.676E+02 0.111E+03 -.553E+01 0.744E+02 -.114E+03 0.262E+00 -.678E+01 0.385E+01 -.271E-03 -.143E-02 0.185E-02 0.932E+01 -.695E+02 -.119E+03 -.100E+02 0.766E+02 0.122E+03 0.666E+00 -.706E+01 -.291E+01 -.124E-03 0.214E-03 -.918E-03 0.932E+01 0.695E+02 -.119E+03 -.100E+02 -.766E+02 0.122E+03 0.666E+00 0.706E+01 -.291E+01 -.124E-03 -.214E-03 -.918E-03 ----------------------------------------------------------------------------------------------- -.326E+02 -.556E-10 -.134E+03 -.108E-12 0.185E-12 0.168E-11 0.325E+02 0.000E+00 0.134E+03 0.991E-01 -.555E-11 0.868E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97832 2.23647 4.03624 0.003823 -0.015125 0.044991 12.03782 7.31453 4.03624 0.003823 0.015125 0.044991 1.13860 7.05275 6.51467 0.029190 -0.015256 -0.000130 9.19810 2.49825 6.51467 0.029190 0.015256 -0.000130 1.40076 7.25301 10.69275 0.022182 0.003513 -0.000032 9.46026 2.29799 10.69275 0.022182 -0.003513 -0.000032 4.07106 2.39120 8.54903 -0.007022 -0.203544 0.068408 12.13056 7.15980 8.54903 -0.007022 0.203544 0.068408 6.73483 7.21666 5.05075 0.003759 0.026825 0.049505 14.79433 2.33434 5.05075 0.003759 -0.026825 0.049505 6.80433 7.21803 12.14256 -0.020886 0.006303 0.011556 14.86383 2.33297 12.14256 -0.020886 -0.006303 0.011556 11.90494 2.35771 8.38809 0.011546 -0.000877 -0.025830 3.84544 7.19329 8.38809 0.011546 0.000877 -0.025830 2.44803 9.16529 4.66177 -0.007236 0.044920 -0.030944 10.50753 0.38571 4.66177 -0.007236 -0.044920 -0.030944 2.79336 5.05344 12.23674 0.016974 -0.005844 0.038777 10.85286 4.49756 12.23674 0.016974 0.005844 0.038777 2.51971 4.74219 4.83329 0.062845 0.011243 -0.016992 10.57921 4.80881 4.83329 0.062845 -0.011243 -0.016992 2.51055 0.15645 12.25176 -0.012169 0.011068 0.003041 10.57005 9.39455 12.25176 -0.012169 -0.011068 0.003041 6.90763 2.78338 4.32943 0.008674 0.008139 0.017777 14.96713 6.76762 4.32943 0.008674 -0.008139 0.017777 6.70595 2.44484 12.07334 -0.012372 -0.009578 -0.002723 14.76545 7.10616 12.07334 -0.012372 0.009578 -0.002723 0.23773 9.46498 8.48509 0.017923 -0.014306 -0.044261 8.29723 0.08602 8.48509 0.017923 0.014306 -0.044261 0.16727 4.96995 8.66441 -0.000506 0.002001 -0.012440 8.22677 4.58105 8.66441 -0.000506 -0.002001 -0.012440 1.99112 2.45714 8.29398 0.019558 -0.009075 -0.077228 10.05062 7.09386 8.29398 0.019558 0.009075 -0.077228 6.13435 2.27908 8.28819 0.007564 0.035376 0.024983 14.19385 7.27192 8.28819 0.007564 -0.035376 0.024983 4.06852 4.14540 7.48423 -0.004157 0.039841 -0.051970 12.12802 5.40560 7.48423 -0.004157 -0.039841 -0.051970 3.96889 0.59696 9.56912 -0.046378 0.030313 -0.043856 12.02839 8.95404 9.56912 -0.046378 -0.030313 -0.043856 4.14275 1.16947 6.73255 0.083562 -0.121299 -0.031683 12.20225 8.38153 6.73255 0.083562 0.121299 -0.031683 4.37932 3.39881 10.26884 0.020220 -0.009903 0.054048 12.43882 6.15219 10.26884 0.020220 0.009903 0.054048 7.67726 5.97776 3.53595 -0.013885 0.095657 0.017234 15.73676 3.57324 3.53595 -0.013885 -0.095657 0.017234 7.53984 8.41948 13.78393 0.000498 0.023306 0.000917 15.59934 1.13152 13.78393 0.000498 -0.023306 0.000917 4.77353 6.97733 4.43399 0.052911 0.049971 -0.006548 12.83303 2.57367 4.43399 0.052911 -0.049971 -0.006548 4.79933 7.41818 12.67594 0.048582 -0.007323 0.022142 12.85883 2.13282 12.67594 0.048582 0.007323 0.022142 6.92529 9.04497 3.91549 -0.005298 -0.081510 -0.024442 14.98479 0.50603 3.91549 -0.005298 0.081510 -0.024442 6.68338 5.39094 13.17159 -0.005115 -0.010358 0.004579 14.74288 4.16006 13.17159 -0.005115 0.010358 0.004579 6.09634 8.41618 6.66303 -0.016430 0.001101 -0.005244 14.15584 1.13482 6.66303 -0.016430 -0.001101 -0.005244 6.31384 6.36920 10.33627 0.017404 -0.017665 0.003322 14.37334 3.18180 10.33627 0.017404 0.017665 0.003322 8.74240 7.55566 5.55934 0.070053 -0.031401 0.135764 0.68290 1.99534 5.55934 0.070053 0.031401 0.135764 8.81500 6.86264 11.72135 0.029187 0.028425 0.009831 0.75550 2.68836 11.72135 0.029187 -0.028425 0.009831 6.67519 5.47413 6.14127 -0.063984 -0.037726 -0.093783 14.73469 4.07687 6.14127 -0.063984 0.037726 -0.093783 6.75404 9.03161 11.14860 0.007941 0.018439 0.016018 14.81354 0.51939 11.14860 0.007941 -0.018439 0.016018 9.55415 6.29617 8.60377 -0.042818 -0.013285 -0.021838 1.49465 3.25483 8.60377 -0.042818 0.013285 -0.021838 9.53136 7.88654 8.57730 -0.058061 0.028659 0.025895 1.47186 1.66446 8.57730 -0.058061 -0.028659 0.025895 6.64099 3.08984 8.53201 0.015713 0.036581 -0.019987 14.70049 6.46116 8.53201 0.015713 -0.036581 -0.019987 6.69209 1.52856 8.59870 -0.002387 -0.049429 -0.022376 14.75159 8.02244 8.59870 -0.002387 0.049429 -0.022376 11.61011 5.26195 6.65231 0.017096 -0.035489 0.002100 3.55061 4.28905 6.65231 0.017096 0.035489 0.002100 11.63358 9.03323 10.48286 0.018390 -0.055936 -0.013317 3.57408 0.51777 10.48286 0.018390 0.055936 -0.013317 4.11385 5.02909 7.91812 -0.016417 -0.001090 -0.027793 12.17335 4.52191 7.91812 -0.016417 0.001090 -0.027793 3.94352 9.24183 9.18391 -0.003780 0.033290 0.011691 12.00302 0.30917 9.18391 -0.003780 -0.033290 0.011691 11.85870 5.59766 10.86506 -0.060303 -0.044385 -0.025611 3.79920 3.95334 10.86506 -0.060303 0.044385 -0.025611 11.51340 9.00456 6.38603 0.005670 -0.086487 -0.003105 3.45390 0.54644 6.38603 0.005670 0.086487 -0.003105 5.11135 3.07910 10.86490 0.032536 -0.054322 -0.046272 13.17085 6.47190 10.86490 0.032536 0.054322 -0.046272 4.96513 0.62702 6.71416 -0.056274 0.066072 -0.003645 13.02463 8.92398 6.71416 -0.056274 -0.066072 -0.003645 0.38588 0.83328 13.54938 0.127696 0.058709 -0.025932 8.44538 8.71772 13.54938 0.127696 -0.058709 -0.025932 0.53335 3.67495 3.88481 0.045476 0.048531 0.035028 8.59285 5.87605 3.88481 0.045476 -0.048531 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0.042974 -0.034191 -0.025593 15.00058 9.11572 4.22341 0.042974 0.034191 -0.025593 5.49905 6.53269 9.81652 -0.060063 0.020248 0.003849 13.55855 3.01831 9.81652 -0.060063 -0.020248 0.003849 5.40241 7.97313 7.23426 0.014245 0.001564 0.009229 13.46191 1.57787 7.23426 0.014245 -0.001564 0.009229 6.88813 5.75286 9.82699 0.007671 -0.027053 0.002109 14.94763 3.79814 9.82699 0.007671 0.027053 0.002109 6.82640 8.71751 7.27308 -0.033641 0.013413 0.007839 14.88590 0.83349 7.27308 -0.033641 -0.013413 0.007839 9.34607 6.06792 11.98612 -0.013329 -0.010623 -0.010608 1.28657 3.48308 11.98612 -0.013329 0.010623 -0.010608 9.22055 8.40796 5.38252 -0.021223 -0.022592 -0.004973 1.16105 1.14304 5.38252 -0.021223 0.022592 -0.004973 9.21406 7.11033 6.29782 -0.060852 0.119307 0.018949 1.15456 2.44067 6.29782 -0.060852 -0.119307 0.018949 9.43979 7.63016 11.80898 -0.012480 0.004296 -0.004678 1.38029 1.92084 11.80898 -0.012480 -0.004296 -0.004678 7.10397 5.29361 7.01635 0.024450 -0.074666 0.014795 15.16347 4.25739 7.01635 0.024450 0.074666 0.014795 7.20122 9.12797 10.27902 0.005654 -0.042061 -0.030464 15.26072 0.42303 10.27902 0.005654 0.042061 -0.030464 6.65603 4.60761 5.66195 0.009317 0.064934 0.087356 14.71553 4.94339 5.66195 0.009317 -0.064934 0.087356 6.68322 0.40052 11.51387 -0.018274 0.044509 0.015315 14.74272 9.15048 11.51387 -0.018274 -0.044509 0.015315 ----------------------------------------------------------------------------------- total drift: -0.027281 -0.000000 -0.011609 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.0058374663 eV energy without entropy= -648.0058374663 energy(sigma->0) = -648.00583747 d Force = 0.1224102E-01[ 0.926E-02, 0.152E-01] d Energy = 0.1241144E-01-0.170E-03 d Force =-0.3185797E+02[-0.318E+02,-0.319E+02] d Ewald =-0.3185808E+02 0.105E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012411 1 .order -0.012241 -0.015218 -0.009264 (g-gl).g = 0.587E-01 g.g = 0.673E-01 gl.gl = 0.821E-01 g(Force) = 0.673E-01 g(Stress)= 0.000E+00 ortho = 0.342E-02 gamma = 0.71503 trial = 0.21820 opt step = 0.55771 (harmonic = 0.55771) maximal distance =0.04159106 next E = -648.012874 (d E = -0.01945) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1889225E-01 (-0.1077255E+01) number of electron 480.0000059 magnetization augmentation part 17.4941750 magnetization free energy = -0.640365447826E+03 energy without entropy= -0.640365447826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2364255E-01 (-0.2566833E-01) number of electron 480.0000059 magnetization augmentation part 17.4924550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8555 0.8555 free energy = -0.640389090380E+03 energy without entropy= -0.640389090380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8457664E-03 (-0.3835909E-03) number of electron 480.0000059 magnetization augmentation part 17.4940547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5741 1.0185 2.1296 free energy = -0.640388244614E+03 energy without entropy= -0.640388244614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1149230E-03 (-0.4770756E-03) number of electron 480.0000059 magnetization augmentation part 17.4961377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 2.2938 1.0019 0.6814 free energy = -0.640388129691E+03 energy without entropy= -0.640388129691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2177469E-04 (-0.7789533E-04) number of electron 480.0000059 magnetization augmentation part 17.4961377 magnetization free energy = -0.640388151466E+03 energy without entropy= -0.640388151466E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1644 2 -40.1644 3 -39.5522 4 -39.5522 5 -38.9644 6 -38.9644 7 -42.8905 8 -42.8905 9 -43.7370 10 -43.7370 11 -42.6567 12 -42.6567 13 -97.6087 14 -97.6087 15 -97.7921 16 -97.7921 17 -96.5252 18 -96.5252 19 -97.5451 20 -97.5451 21 -96.7266 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----------------------------------------------------------------------------------------------- -.319E+02 0.345E-10 -.135E+03 0.286E-12 0.426E-13 0.570E-11 0.318E+02 0.000E+00 0.135E+03 0.156E+00 -.734E-11 0.179E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97629 2.23447 4.04213 0.007818 -0.017414 0.049953 12.03579 7.31653 4.04213 0.007818 0.017414 0.049953 1.13761 7.05057 6.51266 0.029395 -0.015829 0.001307 9.19711 2.50043 6.51266 0.029395 0.015829 0.001307 1.40138 7.25353 10.68902 0.015090 0.006319 0.009329 9.46088 2.29747 10.68902 0.015090 -0.006319 0.009329 4.07036 2.38984 8.54617 0.000030 -0.210920 0.077648 12.12986 7.16116 8.54617 0.000030 0.210920 0.077648 6.73670 7.21601 5.05035 0.013485 0.024389 0.042526 14.79620 2.33499 5.05035 0.013485 -0.024389 0.042526 6.80404 7.22120 12.14319 -0.011033 -0.006110 0.004150 14.86354 2.32980 12.14319 -0.011033 0.006110 0.004150 11.90439 2.35595 8.38712 0.021164 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1.15656 1.14296 5.38072 0.014420 -0.014177 0.001143 9.20503 7.13059 6.32314 -0.003844 0.087646 0.075922 1.14553 2.42041 6.32314 -0.003844 -0.087646 0.075922 9.44214 7.62685 11.80737 -0.053510 -0.026486 -0.009112 1.38264 1.92415 11.80737 -0.053510 0.026486 -0.009112 7.10061 5.29301 7.01834 0.011663 -0.059522 -0.014636 15.16011 4.25799 7.01834 0.011663 0.059522 -0.014636 7.19977 9.12784 10.27521 0.024541 -0.043418 -0.062771 15.25927 0.42316 10.27521 0.024541 0.043418 -0.062771 6.65249 4.61027 5.66472 0.004612 -0.000538 0.041838 14.71199 4.94073 5.66472 0.004612 0.000538 0.041838 6.68221 0.40176 11.50959 -0.013264 -0.007723 -0.002783 14.74171 9.14924 11.50959 -0.013264 0.007723 -0.002783 ----------------------------------------------------------------------------------- total drift: -0.027039 0.000000 -0.067616 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.0127515919 eV energy without entropy= -648.0127515919 energy(sigma->0) = -648.01275159 d Force = 0.7056189E-02[-0.302E-03, 0.144E-01] d Energy = 0.6914126E-02 0.142E-03 d Force =-0.4929186E+02[-0.491E+02,-0.495E+02] d Ewald =-0.4929210E+02 0.239E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2410531E-02 (-0.6525066E+00) number of electron 480.0000072 magnetization augmentation part 17.4903071 magnetization free energy = -0.640385719160E+03 energy without entropy= -0.640385719160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1459072E-01 (-0.1560973E-01) number of electron 480.0000072 magnetization augmentation part 17.4894533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8477 0.8477 free energy = -0.640400309882E+03 energy without entropy= -0.640400309882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5118853E-03 (-0.2362535E-03) number of electron 480.0000072 magnetization augmentation part 17.4910222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5660 1.0061 2.1259 free energy = -0.640399797996E+03 energy without entropy= -0.640399797996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1581284E-06 (-0.3106304E-03) number of electron 480.0000072 magnetization augmentation part 17.4924961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3056 2.2482 0.9957 0.6730 free energy = -0.640399797838E+03 energy without entropy= -0.640399797838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1605724E-04 (-0.5066974E-04) number of electron 480.0000072 magnetization augmentation part 17.4924961 magnetization free energy = -0.640399813895E+03 energy without entropy= -0.640399813895E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1650 2 -40.1650 3 -39.5536 4 -39.5536 5 -38.9757 6 -38.9757 7 -42.9088 8 -42.9088 9 -43.7397 10 -43.7397 11 -42.6678 12 -42.6678 13 -97.6143 14 -97.6143 15 -97.7899 16 -97.7899 17 -96.5335 18 -96.5335 19 -97.5419 20 -97.5419 21 -96.7378 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----------------------------------------------------------------------------------------------- -.312E+02 -.311E-10 -.135E+03 -.542E-12 0.568E-13 -.327E-12 0.311E+02 0.000E+00 0.135E+03 0.971E-01 -.914E-12 0.285E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97484 2.23275 4.04720 0.016524 -0.014402 0.043825 12.03434 7.31825 4.04720 0.016524 0.014402 0.043825 1.13720 7.04873 6.51115 0.030551 -0.015522 0.000779 9.19670 2.50227 6.51115 0.030551 0.015522 0.000779 1.40203 7.25400 10.68629 0.015077 0.005589 0.013075 9.46153 2.29700 10.68629 0.015077 -0.005589 0.013075 4.06983 2.38634 8.54491 0.002699 -0.176664 0.071377 12.12933 7.16466 8.54491 0.002699 0.176664 0.071377 6.73828 7.21579 5.05055 0.018667 0.019936 0.038751 14.79778 2.33521 5.05055 0.018667 -0.019936 0.038751 6.80370 7.22353 12.14371 0.003585 -0.014802 -0.005931 14.86320 2.32747 12.14371 0.003585 0.014802 -0.005931 11.90423 2.35464 8.38606 0.021993 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8.28327 -0.015637 0.001217 -0.058336 6.13423 2.27678 8.28840 -0.001954 0.023539 0.018148 14.19373 7.27422 8.28840 -0.001954 -0.023539 0.018148 4.06269 4.14217 7.48175 0.060658 -0.000632 0.031273 12.12219 5.40883 7.48175 0.060658 0.000632 0.031273 3.96473 0.59841 9.57097 -0.065318 0.045611 -0.006786 12.02423 8.95259 9.57097 -0.065318 -0.045611 -0.006786 4.14464 1.15043 6.73666 0.004698 0.008581 0.023670 12.20414 8.40057 6.73666 0.004698 -0.008581 0.023670 4.37903 3.39798 10.26811 -0.136909 0.068000 -0.019437 12.43853 6.15302 10.26811 -0.136909 -0.068000 -0.019437 7.68987 5.97133 3.55124 0.068542 0.049033 0.050756 15.74937 3.57967 3.55124 0.068542 -0.049033 0.050756 7.55166 8.43149 13.77583 0.049533 -0.096752 -0.039754 15.61116 1.11951 13.77583 0.049533 0.096752 -0.039754 4.77569 6.98375 4.43083 0.033110 -0.008105 0.015952 12.83519 2.56725 4.43083 0.033110 0.008105 0.015952 4.80108 7.42294 12.67755 0.023826 0.050735 0.020559 12.86058 2.12806 12.67755 0.023826 -0.050735 0.020559 6.93378 9.04248 3.91387 -0.080413 0.037066 0.097943 14.99328 0.50852 3.91387 -0.080413 -0.037066 0.097943 6.67788 5.39448 13.17376 -0.009555 0.008517 0.013772 14.73738 4.15652 13.17376 -0.009555 -0.008517 0.013772 6.09502 8.42055 6.66145 -0.090297 -0.047465 -0.002535 14.15452 1.13045 6.66145 -0.090297 0.047465 -0.002535 6.31091 6.36791 10.33698 -0.076971 0.004496 -0.054559 14.37041 3.18309 10.33698 -0.076971 -0.004496 -0.054559 8.75129 7.55096 5.56887 -0.080127 -0.014022 0.047243 0.69179 2.00004 5.56887 -0.080127 0.014022 0.047243 8.81459 6.85931 11.71403 0.071703 0.010227 0.019705 0.75509 2.69169 11.71403 0.071703 -0.010227 0.019705 6.66712 5.47622 6.14443 -0.020760 0.041296 0.084556 14.72662 4.07478 6.14443 -0.020760 -0.041296 0.084556 6.75130 9.03199 11.14072 -0.011085 0.074324 0.029119 14.81080 0.51901 11.14072 -0.011085 -0.074324 0.029119 9.55427 6.29622 8.60206 -0.022241 0.022680 -0.043068 1.49477 3.25478 8.60206 -0.022241 -0.022680 -0.043068 9.52793 7.88857 8.57809 -0.035554 -0.007079 0.014370 1.46843 1.66243 8.57809 -0.035554 0.007079 0.014370 6.63776 3.08943 8.53178 0.032012 0.021950 -0.008489 14.69726 6.46157 8.53178 0.032012 -0.021950 -0.008489 6.69378 1.52505 8.59424 -0.010503 -0.010198 -0.026486 14.75328 8.02595 8.59424 -0.010503 0.010198 -0.026486 11.61286 5.26115 6.64671 -0.022588 -0.064868 -0.045673 3.55336 4.28985 6.64671 -0.022588 0.064868 -0.045673 11.62917 9.03328 10.48380 0.015384 -0.090184 0.013278 3.56967 0.51772 10.48380 0.015384 0.090184 0.013278 4.11834 5.02356 7.91784 -0.031173 0.008978 -0.041919 12.17784 4.52744 7.91784 -0.031173 -0.008978 -0.041919 3.93874 9.24239 9.19158 0.009193 -0.022979 -0.049718 11.99824 0.30861 9.19158 0.009193 0.022979 -0.049718 11.85869 5.59342 10.86489 0.013487 0.019535 -0.073855 3.79919 3.95758 10.86489 0.013487 -0.019535 -0.073855 11.50171 9.00539 6.39211 -0.025087 -0.010772 -0.037942 3.44221 0.54561 6.39211 -0.025087 0.010772 -0.037942 5.10961 3.07617 10.85887 0.113602 -0.080327 0.046891 13.16911 6.47483 10.85887 0.113602 0.080327 0.046891 4.95501 0.59436 6.72044 0.038793 -0.011967 -0.017212 13.01451 8.95664 6.72044 0.038793 0.011967 -0.017212 0.39984 0.82755 13.53455 0.055317 0.039127 -0.002953 8.45934 8.72345 13.53455 0.055317 -0.039127 -0.002953 0.55151 3.66759 3.89426 -0.046004 0.049010 0.014963 8.61101 5.88341 3.89426 -0.046004 -0.049010 0.014963 7.40365 5.03126 3.48072 -0.103888 0.037427 -0.006861 15.46315 4.51974 3.48072 -0.103888 -0.037427 -0.006861 7.07456 9.26014 13.94745 -0.126633 0.116566 0.031569 15.13406 0.29086 13.94745 -0.126633 -0.116566 0.031569 12.25689 3.35980 4.57841 0.040237 -0.024103 -0.010188 4.19739 6.19120 4.57841 0.040237 0.024103 -0.010188 12.28093 1.33392 12.60023 -0.004931 0.010280 0.015543 4.22143 8.21708 12.60023 -0.004931 -0.010280 0.015543 4.19770 6.63657 12.58035 -0.024628 0.030113 -0.005800 12.25720 2.91443 12.58035 -0.024628 -0.030113 -0.005800 4.13991 7.74003 4.41270 0.040170 -0.009936 -0.011060 12.19941 1.81097 4.41270 0.040170 0.009936 -0.011060 5.92946 5.30456 13.78906 0.023059 0.032024 -0.034983 13.98896 4.24644 13.78906 0.023059 -0.032024 -0.034983 7.54560 9.02590 3.16103 0.069017 0.001810 -0.091773 15.60510 0.52510 3.16103 0.069017 -0.001810 -0.091773 6.77378 4.49273 12.76594 0.022445 -0.016191 -0.010767 14.83328 5.05827 12.76594 0.022445 0.016191 -0.010767 6.94687 0.43342 4.22487 0.020057 -0.107225 -0.020643 15.00637 9.11758 4.22487 0.020057 0.107225 -0.020643 5.49636 6.53504 9.81300 0.032832 0.003111 0.067337 13.55586 3.01596 9.81300 0.032832 -0.003111 0.067337 5.40284 7.97154 7.23307 0.037344 0.018614 -0.023583 13.46234 1.57946 7.23307 0.037344 -0.018614 -0.023583 6.88585 5.75325 9.82622 0.007287 -0.025695 0.011403 14.94535 3.79775 9.82622 0.007287 0.025695 0.011403 6.82344 8.71915 7.27255 0.014251 0.036873 0.032052 14.88294 0.83185 7.27255 0.014251 -0.036873 0.032052 9.34305 6.06268 11.98025 -0.032852 0.009449 -0.018981 1.28355 3.48832 11.98025 -0.032852 -0.009449 -0.018981 9.21281 8.40827 5.37937 0.022034 0.011978 0.008697 1.15331 1.14273 5.37937 0.022034 -0.011978 0.008697 9.19811 7.14703 6.34329 0.027601 0.069769 0.104620 1.13861 2.40397 6.34329 0.027601 -0.069769 0.104620 9.44331 7.62403 11.80604 -0.037926 -0.004326 -0.005436 1.38381 1.92697 11.80604 -0.037926 0.004326 -0.005436 7.09819 5.29186 7.01968 -0.004545 -0.039319 -0.046735 15.15769 4.25914 7.01968 -0.004545 0.039319 -0.046735 7.19895 9.12724 10.27157 0.010411 -0.042879 -0.030085 15.25845 0.42376 10.27157 0.010411 0.042879 -0.030085 6.64985 4.61228 5.66732 -0.002167 -0.055708 -0.003729 14.70935 4.93872 5.66732 -0.002167 0.055708 -0.003729 6.68129 0.40262 11.50630 -0.009953 -0.003928 -0.003227 14.74079 9.14838 11.50630 -0.009953 0.003928 -0.003227 ----------------------------------------------------------------------------------- total drift: -0.007039 -0.000000 -0.011745 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.0270839525 eV energy without entropy= -648.0270839525 energy(sigma->0) = -648.02708395 d Force = 0.1410320E-01[ 0.115E-01, 0.167E-01] d Energy = 0.1433236E-01-0.229E-03 d Force =-0.3955249E+02[-0.394E+02,-0.397E+02] d Ewald =-0.3955254E+02 0.508E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014332 1 .order -0.014103 -0.016681 -0.011525 (g-gl).g = 0.717E-01 g.g = 0.697E-01 gl.gl = 0.673E-01 g(Force) = 0.697E-01 g(Stress)= 0.000E+00 ortho =-0.888E-03 gamma = 1.06510 trial = 0.24254 opt step = 0.78474 (harmonic = 0.78474) maximal distance =0.06520510 next E = -648.039737 (d E = -0.02699) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.6528215E-01 (-0.3246051E+01) number of electron 480.0000082 magnetization augmentation part 17.4800729 magnetization free energy = -0.640334515686E+03 energy without entropy= -0.640334515686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7114506E-01 (-0.7585995E-01) number of electron 480.0000082 magnetization augmentation part 17.4796380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8434 0.8434 free energy = -0.640405660750E+03 energy without entropy= -0.640405660750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2654559E-02 (-0.1128706E-02) number of electron 480.0000082 magnetization augmentation part 17.4815067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5751 1.0049 2.1454 free energy = -0.640403006191E+03 energy without entropy= -0.640403006191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.3964623E-03 (-0.1514952E-02) number of electron 480.0000082 magnetization augmentation part 17.4834495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3122 2.2647 1.0001 0.6719 free energy = -0.640402609728E+03 energy without entropy= -0.640402609728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5901182E-04 (-0.2514085E-03) number of electron 480.0000082 magnetization augmentation part 17.4833149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 2.4201 1.0085 1.0085 0.7841 free energy = -0.640402668740E+03 energy without entropy= -0.640402668740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2794245E-04 (-0.9007885E-04) number of electron 480.0000082 magnetization augmentation part 17.4833149 magnetization free energy = -0.640402640798E+03 energy without entropy= -0.640402640798E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1664 2 -40.1664 3 -39.5566 4 -39.5566 5 -38.9989 6 -38.9989 7 -42.9468 8 -42.9468 9 -43.7441 10 -43.7441 11 -42.6919 12 -42.6919 13 -97.6253 14 -97.6253 15 -97.7837 16 -97.7837 17 -96.5493 18 -96.5493 19 -97.5360 20 -97.5360 21 -96.7611 22 -96.7611 23 -97.4912 24 -97.4912 25 -96.6419 26 -96.6419 27 -97.8736 28 -97.8736 29 -97.7910 30 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1.12314 2.36722 6.38834 0.050755 -0.069784 0.085670 9.44590 7.61772 11.80307 -0.002656 0.043891 0.005649 1.38640 1.93328 11.80307 -0.002656 -0.043891 0.005649 7.09278 5.28928 7.02267 -0.042198 0.007511 -0.117465 15.15228 4.26172 7.02267 -0.042198 -0.007511 -0.117465 7.19713 9.12589 10.26344 -0.020843 -0.041819 0.042474 15.25663 0.42511 10.26344 -0.020843 0.041819 0.042474 6.64396 4.61678 5.67313 -0.018328 -0.176965 -0.100919 14.70346 4.93422 5.67313 -0.018328 0.176965 -0.100919 6.67922 0.40453 11.49894 -0.003376 0.005719 -0.001978 14.73872 9.14647 11.49894 -0.003376 -0.005719 -0.001978 ----------------------------------------------------------------------------------- total drift: 0.026689 -0.000000 -0.218365 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.0366202466 eV energy without entropy= -648.0366202466 energy(sigma->0) = -648.03662025 d Force = 0.1017996E-01[-0.540E-02, 0.258E-01] d Energy = 0.9536294E-02 0.644E-03 d Force =-0.8765799E+02[-0.871E+02,-0.882E+02] d Ewald =-0.8765721E+02-0.777E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1337684E-01 (-0.8698031E+00) number of electron 480.0000067 magnetization augmentation part 17.4774523 magnetization free energy = -0.640389291899E+03 energy without entropy= -0.640389291899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1957106E-01 (-0.2075442E-01) number of electron 480.0000067 magnetization augmentation part 17.4765506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8483 0.8483 free energy = -0.640408862961E+03 energy without entropy= -0.640408862961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6274471E-03 (-0.3087400E-03) number of electron 480.0000067 magnetization augmentation part 17.4783724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5820 1.0049 2.1592 free energy = -0.640408235514E+03 energy without entropy= -0.640408235514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1834139E-04 (-0.3949961E-03) number of electron 480.0000067 magnetization augmentation part 17.4801353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3164 2.2769 0.9976 0.6747 free energy = -0.640408253855E+03 energy without entropy= -0.640408253855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3947240E-04 (-0.6384880E-04) number of electron 480.0000067 magnetization augmentation part 17.4801353 magnetization free energy = -0.640408293327E+03 energy without entropy= -0.640408293327E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1658 2 -40.1658 3 -39.5585 4 -39.5585 5 -39.0116 6 -39.0116 7 -42.9635 8 -42.9635 9 -43.7503 10 -43.7503 11 -42.7094 12 -42.7094 13 -97.6334 14 -97.6334 15 -97.7838 16 -97.7838 17 -96.5584 18 -96.5584 19 -97.5304 20 -97.5304 21 -96.7743 22 -96.7743 23 -97.4930 24 -97.4930 25 -96.6495 26 -96.6495 27 -97.8908 28 -97.8908 29 -97.7949 30 -97.7949 31 -79.5427 32 -79.5427 33 -79.2495 34 -79.2495 35 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117 -42.8137 118 -42.8137 119 -42.2993 120 -42.2993 121 -42.9340 122 -42.9340 123 -41.9062 124 -41.9062 125 -42.9988 126 -42.9988 127 -43.1906 128 -43.1906 129 -41.9390 130 -41.9390 131 -42.7886 132 -42.7886 133 -42.2984 134 -42.2984 135 -42.9297 136 -42.9297 137 -41.9289 138 -41.9289 E-fermi : -3.8450 XC(G=0): -3.6596 alpha+bet : -2.6498 Fermi energy: -3.8449500136 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8822 2.00000 2 -32.8822 2.00000 3 -32.2762 2.00000 4 -32.2762 2.00000 5 -31.7313 2.00000 6 -31.7313 2.00000 7 -24.8409 2.00000 8 -24.8406 2.00000 9 -24.4624 2.00000 10 -24.4398 2.00000 11 -24.3883 2.00000 12 -24.3540 2.00000 13 -24.2153 2.00000 14 -24.2107 2.00000 15 -24.1874 2.00000 16 -24.1704 2.00000 17 -24.0514 2.00000 18 -24.0454 2.00000 19 -24.0180 2.00000 20 -24.0110 2.00000 21 -23.9706 2.00000 22 -23.9703 2.00000 23 -23.9041 2.00000 24 -23.9034 2.00000 25 -23.7897 2.00000 26 -23.7895 2.00000 27 -23.6669 2.00000 28 -23.6666 2.00000 29 -23.5379 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0.697E-11 0.301E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97016 2.22690 4.06481 0.028858 0.001663 0.044732 12.02966 7.32410 4.06481 0.028858 -0.001663 0.044732 1.13619 7.04235 6.50609 0.037421 -0.019374 -0.001115 9.19569 2.50865 6.50609 0.037421 0.019374 -0.001115 1.40434 7.25562 10.67735 0.007127 0.002555 0.031469 9.46384 2.29538 10.67735 0.007127 -0.002555 0.031469 4.06816 2.37339 8.54126 0.011553 -0.067823 0.049857 12.12766 7.17761 8.54126 0.011553 0.067823 0.049857 6.74389 7.21516 5.05156 0.028123 -0.000663 0.027125 14.80339 2.33584 5.05156 0.028123 0.000663 0.027125 6.80283 7.23107 12.14525 0.035001 -0.031537 -0.030733 14.86233 2.31993 12.14525 0.035001 0.031537 -0.030733 11.90393 2.35022 8.38236 0.023964 -0.004848 -0.010083 3.84443 7.20078 8.38236 0.023964 0.004848 -0.010083 2.42256 9.15965 4.65222 -0.005930 0.058269 -0.033263 10.48206 0.39135 4.65222 -0.005930 -0.058269 -0.033263 2.80703 5.06596 12.23165 0.004038 0.001439 0.040618 10.86653 4.48504 12.23165 0.004038 -0.001439 0.040618 2.55906 4.76978 4.83234 0.072130 0.004318 -0.050269 10.61856 4.78122 4.83234 0.072130 -0.004318 -0.050269 2.48859 0.16314 12.26669 0.011620 -0.001774 -0.026293 10.54809 9.38786 12.26669 0.011620 0.001774 -0.026293 6.91789 2.81361 4.32334 -0.017233 -0.003080 0.019943 14.97739 6.73739 4.32334 -0.017233 0.003080 0.019943 6.70609 2.44064 12.07988 -0.008523 -0.011745 -0.030976 14.76559 7.11036 12.07988 -0.008523 0.011745 -0.030976 0.25045 9.47080 8.46552 -0.016529 -0.034294 -0.022244 8.30995 0.08020 8.46552 -0.016529 0.034294 -0.022244 0.16770 4.97589 8.67352 -0.010728 -0.021164 -0.030295 8.22720 4.57511 8.67352 -0.010728 0.021164 -0.030295 1.97482 2.45110 8.26583 -0.095954 -0.043738 0.016857 10.03432 7.09990 8.26583 -0.095954 0.043738 0.016857 6.13405 2.27413 8.28931 -0.004875 -0.018685 0.023517 14.19355 7.27687 8.28931 -0.004875 0.018685 0.023517 4.05605 4.13730 7.47901 0.045960 -0.070232 -0.001243 12.11555 5.41370 7.47901 0.045960 0.070232 -0.001243 3.95674 0.60209 9.57346 -0.072427 -0.035335 0.014880 12.01624 8.94891 9.57346 -0.072427 0.035335 0.014880 4.14754 1.12371 6.74325 -0.060912 0.162021 0.046209 12.20704 8.42729 6.74325 -0.060912 -0.162021 0.046209 4.37390 3.39910 10.26643 0.009995 -0.062400 -0.049852 12.43340 6.15190 10.26643 0.009995 0.062400 -0.049852 7.71017 5.96385 3.57447 0.013006 -0.099255 -0.022772 15.76967 3.58715 3.57447 0.013006 0.099255 -0.022772 7.57086 8.44577 13.76269 -0.073330 0.121210 -0.026190 15.63036 1.10523 13.76269 -0.073330 -0.121210 -0.026190 4.78000 6.99304 4.42647 0.023143 -0.054086 0.010411 12.83950 2.55796 4.42647 0.023143 0.054086 0.010411 4.80427 7.43147 12.68061 -0.033552 0.056842 0.016970 12.86377 2.11953 12.68061 -0.033552 -0.056842 0.016970 6.94357 9.04018 3.91456 0.052685 -0.001904 -0.094430 15.00307 0.51082 3.91456 0.052685 0.001904 -0.094430 6.66938 5.40002 13.17744 0.037867 0.009540 -0.046173 14.72888 4.15098 13.17744 0.037867 -0.009540 -0.046173 6.09027 8.42538 6.65924 0.022140 0.014654 0.018531 14.14977 1.12562 6.65924 0.022140 -0.014654 0.018531 6.30412 6.36628 10.33615 0.024810 -0.003849 -0.016484 14.36362 3.18472 10.33615 0.024810 0.003849 -0.016484 8.76207 7.54380 5.58491 -0.067419 0.040873 0.153200 0.70257 2.00720 5.58491 -0.067419 -0.040873 0.153200 8.81643 6.85500 11.70408 -0.031820 -0.027906 -0.014178 0.75693 2.69600 11.70408 -0.031820 0.027906 -0.014178 6.65475 5.48070 6.15193 -0.014487 0.005147 0.114807 14.71425 4.07030 6.15193 -0.014487 -0.005147 0.114807 6.74708 9.03510 11.13015 0.002842 0.036226 -0.047507 14.80658 0.51590 11.13015 0.002842 -0.036226 -0.047507 9.55374 6.29712 8.59811 0.011640 0.059871 -0.076790 1.49424 3.25388 8.59811 0.011640 -0.059871 -0.076790 9.52181 7.89123 8.57970 0.016478 -0.074170 -0.013671 1.46231 1.65977 8.57970 0.016478 0.074170 -0.013671 6.63412 3.08958 8.53119 0.047821 -0.010970 0.005848 14.69362 6.46142 8.53119 0.047821 0.010970 0.005848 6.69589 1.51962 8.58688 -0.019827 0.057029 -0.031129 14.75539 8.03138 8.58688 -0.019827 -0.057029 -0.031129 11.61614 5.25783 6.63707 0.000234 -0.065789 0.008088 3.55664 4.29317 6.63707 0.000234 0.065789 0.008088 11.62324 9.03033 10.48565 0.000471 -0.122565 0.066473 3.56374 0.52067 10.48565 0.000471 0.122565 0.066473 4.12386 5.01581 7.91607 -0.038762 0.038253 -0.031122 12.18336 4.53519 7.91607 -0.038762 -0.038253 -0.031122 3.93207 9.24244 9.20110 0.024001 -0.008871 -0.082863 11.99157 0.30856 9.20110 0.024001 0.008871 -0.082863 11.85911 5.58788 10.86224 0.011296 0.008427 -0.023184 3.79961 3.96312 10.86224 0.011296 -0.008427 -0.023184 11.48392 9.00619 6.39979 0.001404 0.037988 -0.053035 3.42442 0.54481 6.39979 0.001404 -0.037988 -0.053035 5.11080 3.06925 10.85166 -0.026525 0.004586 -0.005298 13.17030 6.48175 10.85166 -0.026525 -0.004586 -0.005298 4.94160 0.54617 6.72904 0.084360 -0.070495 -0.036906 13.00110 9.00483 6.72904 0.084360 0.070495 -0.036906 0.42202 0.82047 13.51284 -0.058454 0.000046 0.034296 8.48152 8.73053 13.51284 -0.058454 -0.000046 0.034296 0.57645 3.65850 3.90859 -0.073263 0.062954 0.027722 8.63595 5.89250 3.90859 -0.073263 -0.062954 0.027722 7.43244 5.01483 3.52136 -0.049949 0.193860 -0.001213 15.49194 4.53617 3.52136 -0.049949 -0.193860 -0.001213 7.08706 9.27894 13.93327 0.107087 -0.145688 -0.038359 15.14656 0.27206 13.93327 0.107087 0.145688 -0.038359 12.26189 3.35545 4.56528 0.066089 -0.074448 -0.009982 4.20239 6.19555 4.56528 0.066089 0.074448 -0.009982 12.28326 1.32613 12.60583 0.010063 -0.012386 0.023304 4.22376 8.22487 12.60583 0.010063 0.012386 0.023304 4.19643 6.64870 12.57665 -0.000652 0.011197 0.000870 12.25593 2.90230 12.57665 -0.000652 -0.011197 0.000870 4.14136 7.74664 4.41137 0.044143 -0.013923 -0.011820 12.20086 1.80436 4.41137 0.044143 0.013923 -0.011820 5.90044 5.30815 13.76535 -0.013770 0.022389 -0.003420 13.95994 4.24285 13.76535 -0.013770 -0.022389 -0.003420 7.55334 9.04334 3.15498 -0.042196 -0.068697 0.038514 15.61284 0.50766 3.15498 -0.042196 0.068697 0.038514 6.77507 4.50076 12.76575 0.015785 0.006468 0.012496 14.83457 5.05024 12.76575 0.015785 -0.006468 0.012496 6.95596 0.42718 4.22638 -0.016317 0.004843 0.071910 15.01546 9.12382 4.22638 -0.016317 -0.004843 0.071910 5.49352 6.53857 9.81013 -0.011291 0.003074 0.031476 13.55302 3.01243 9.81013 -0.011291 -0.003074 0.031476 5.40469 7.96982 7.23056 -0.030117 -0.027828 0.011373 13.46419 1.58118 7.23056 -0.030117 0.027828 0.011373 6.88274 5.75298 9.82552 -0.034554 0.006044 0.035467 14.94224 3.79802 9.82552 -0.034554 -0.006044 0.035467 6.81958 8.72277 7.27283 -0.020266 0.027782 -0.019101 14.87908 0.82823 7.27283 -0.020266 -0.027782 -0.019101 9.33756 6.05535 11.97108 -0.005147 -0.011647 -0.007697 1.27806 3.49565 11.97108 -0.005147 0.011647 -0.007697 9.20221 8.40902 5.37512 0.024284 -0.030401 0.039269 1.14271 1.14198 5.37512 0.024284 0.030401 0.039269 9.17529 7.20329 6.41226 0.021122 0.090720 -0.003430 1.11579 2.34771 6.41226 0.021122 -0.090720 -0.003430 9.44720 7.61496 11.80161 0.005640 0.050406 0.009140 1.38770 1.93604 11.80161 0.005640 -0.050406 0.009140 7.08956 5.28804 7.02294 0.004711 0.005666 -0.019832 15.14906 4.26296 7.02294 0.004711 -0.005666 -0.019832 7.19597 9.12476 10.25975 -0.014576 -0.030401 0.035847 15.25547 0.42624 10.25975 -0.014576 0.030401 0.035847 6.64075 4.61718 5.67502 -0.021807 -0.072549 -0.056302 14.70025 4.93382 5.67502 -0.021807 0.072549 -0.056302 6.67814 0.40557 11.49517 0.002282 0.023681 -0.001967 14.73764 9.14543 11.49517 0.002282 -0.023681 -0.001967 ----------------------------------------------------------------------------------- total drift: -0.014732 0.000000 -0.201325 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.0464746373 eV energy without entropy= -648.0464746373 energy(sigma->0) = -648.04647464 d Force = 0.1001489E-01[ 0.544E-02, 0.146E-01] d Energy = 0.9854391E-02 0.160E-03 d Force =-0.4943834E+02[-0.493E+02,-0.496E+02] d Ewald =-0.4943789E+02-0.452E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009854 1 .order -0.010015 -0.014588 -0.005442 (g-gl).g = 0.867E-01 g.g = 0.780E-01 gl.gl = 0.697E-01 g(Force) = 0.780E-01 g(Stress)= 0.000E+00 ortho =-0.997E-02 gamma = 1.24385 trial = 0.22254 opt step = 0.35496 (harmonic = 0.35496) maximal distance =0.03815381 next E = -648.048254 (d E = -0.01163) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.7561908E-02 (-0.3078057E+00) number of electron 480.0000053 magnetization augmentation part 17.4758320 magnetization free energy = -0.640400691947E+03 energy without entropy= -0.640400691947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7021069E-02 (-0.7498119E-02) number of electron 480.0000053 magnetization augmentation part 17.4750585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8519 0.8519 free energy = -0.640407713016E+03 energy without entropy= -0.640407713016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2026614E-03 (-0.1140728E-03) number of electron 480.0000053 magnetization augmentation part 17.4763874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5778 1.0049 2.1507 free energy = -0.640407510355E+03 energy without entropy= -0.640407510355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.6540899E-04 (-0.1521890E-03) number of electron 480.0000053 magnetization augmentation part 17.4776081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2986 2.2567 0.9910 0.6481 free energy = -0.640407575764E+03 energy without entropy= -0.640407575764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1697248E-04 (-0.2269840E-04) number of electron 480.0000053 magnetization augmentation part 17.4776081 magnetization free energy = -0.640407592736E+03 energy without entropy= -0.640407592736E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1657 2 -40.1657 3 -39.5601 4 -39.5601 5 -39.0202 6 -39.0202 7 -42.9741 8 -42.9741 9 -43.7547 10 -43.7547 11 -42.7212 12 -42.7212 13 -97.6387 14 -97.6387 15 -97.7848 16 -97.7848 17 -96.5646 18 -96.5646 19 -97.5283 20 -97.5283 21 -96.7838 22 -96.7838 23 -97.4942 24 -97.4942 25 -96.6549 26 -96.6549 27 -97.9022 28 -97.9022 29 -97.7975 30 -97.7975 31 -79.5610 32 -79.5610 33 -79.2556 34 -79.2556 35 -79.0585 36 -79.0585 37 -78.8541 38 -78.8541 39 -79.6798 40 -79.6798 41 -78.3487 42 -78.3487 43 -79.6005 44 -79.6005 45 -79.1207 46 -79.1207 47 -79.4508 48 -79.4508 49 -78.6921 50 -78.6921 51 -80.2210 52 -80.2210 53 -78.8652 54 -78.8652 55 -79.7504 56 -79.7504 57 -78.7974 58 -78.7974 59 -79.6594 60 -79.6594 61 -78.5928 62 -78.5928 63 -79.4196 64 -79.4196 65 -78.6334 66 -78.6334 67 -42.8414 68 -42.8414 69 -42.8180 70 -42.8180 71 -42.7642 72 -42.7642 73 -42.8269 74 -42.8269 75 -42.4463 76 -42.4463 77 -42.0025 78 -42.0025 79 -42.6194 80 -42.6194 81 -42.4524 82 -42.4524 83 -41.4671 84 -41.4671 85 -43.1378 86 -43.1378 87 -41.5884 88 -41.5884 89 -43.2590 90 -43.2590 91 -42.5518 92 -42.5518 93 -43.0813 94 -43.0813 95 -43.0456 96 -43.0456 97 -42.9531 98 -42.9531 99 -42.7211 100 -42.7211 101 -42.1844 102 -42.1844 103 -41.9054 104 -41.9054 105 -42.9103 106 -42.9103 107 -42.8230 108 -42.8230 109 -44.0890 110 -44.0890 111 -42.0177 112 -42.0177 113 -43.5370 114 -43.5370 115 -42.4304 116 -42.4304 117 -42.8307 118 -42.8307 119 -42.3041 120 -42.3041 121 -42.9442 122 -42.9442 123 -41.9234 124 -41.9234 125 -42.9868 126 -42.9868 127 -43.1546 128 -43.1546 129 -41.9503 130 -41.9503 131 -42.8103 132 -42.8103 133 -42.3122 134 -42.3122 135 -42.9103 136 -42.9103 137 -41.9391 138 -41.9391 E-fermi : -3.8487 XC(G=0): -3.6580 alpha+bet : -2.6498 Fermi energy: -3.8487022571 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8820 2.00000 2 -32.8820 2.00000 3 -32.2778 2.00000 4 -32.2778 2.00000 5 -31.7399 2.00000 6 -31.7399 2.00000 7 -24.8513 2.00000 8 -24.8510 2.00000 9 -24.4623 2.00000 10 -24.4402 2.00000 11 -24.3817 2.00000 12 -24.3460 2.00000 13 -24.2186 2.00000 14 -24.2183 2.00000 15 -24.1865 2.00000 16 -24.1716 2.00000 17 -24.0551 2.00000 18 -24.0502 2.00000 19 -24.0184 2.00000 20 -24.0121 2.00000 21 -23.9714 2.00000 22 -23.9709 2.00000 23 -23.9085 2.00000 24 -23.9079 2.00000 25 -23.7826 2.00000 26 -23.7824 2.00000 27 -23.6597 2.00000 28 -23.6594 2.00000 29 -23.5431 2.00000 30 -23.5428 2.00000 31 -23.4438 2.00000 32 -23.4437 2.00000 33 -23.4162 2.00000 34 -23.4162 2.00000 35 -23.2455 2.00000 36 -23.2453 2.00000 37 -23.2057 2.00000 38 -23.2041 2.00000 39 -23.1410 2.00000 40 -23.1398 2.00000 41 -22.8593 2.00000 42 -22.8590 2.00000 43 -17.5285 2.00000 44 -17.5261 2.00000 45 -17.4394 2.00000 46 -17.4331 2.00000 47 -17.3958 2.00000 48 -17.3942 2.00000 49 -17.2095 2.00000 50 -17.2042 2.00000 51 -17.1777 2.00000 52 -17.1714 2.00000 53 -17.0747 2.00000 54 -17.0617 2.00000 55 -16.4143 2.00000 56 -16.4139 2.00000 57 -16.3442 2.00000 58 -16.3440 2.00000 59 -16.2768 2.00000 60 -16.2751 2.00000 61 -16.2485 2.00000 62 -16.2454 2.00000 63 -16.2392 2.00000 64 -16.2347 2.00000 65 -16.1791 2.00000 66 -16.1745 2.00000 67 -15.7564 2.00000 68 -15.7529 2.00000 69 -15.7369 2.00000 70 -15.7361 2.00000 71 -15.7203 2.00000 72 -15.7160 2.00000 73 -15.2178 2.00000 74 -15.2174 2.00000 75 -15.1892 2.00000 76 -15.1887 2.00000 77 -15.1604 2.00000 78 -15.1593 2.00000 79 -12.5127 2.00000 80 -12.5122 2.00000 81 -12.2033 2.00000 82 -12.1734 2.00000 83 -12.1706 2.00000 84 -12.1522 2.00000 85 -12.0933 2.00000 86 -12.0899 2.00000 87 -12.0050 2.00000 88 -12.0013 2.00000 89 -11.9889 2.00000 90 -11.9286 2.00000 91 -11.7793 2.00000 92 -11.7126 2.00000 93 -11.7042 2.00000 94 -11.6978 2.00000 95 -11.6957 2.00000 96 -11.6549 2.00000 97 -11.5896 2.00000 98 -11.5597 2.00000 99 -11.5308 2.00000 100 -11.5093 2.00000 101 -11.4664 2.00000 102 -11.4639 2.00000 103 -11.3148 2.00000 104 -11.3031 2.00000 105 -11.2557 2.00000 106 -11.2472 2.00000 107 -11.1598 2.00000 108 -11.1510 2.00000 109 -11.0355 2.00000 110 -10.9058 2.00000 111 -10.8723 2.00000 112 -10.7641 2.00000 113 -10.6941 2.00000 114 -10.6936 2.00000 115 -10.3365 2.00000 116 -10.3029 2.00000 117 -9.9939 2.00000 118 -9.9348 2.00000 119 -9.4949 2.00000 120 -9.4921 2.00000 121 -9.4645 2.00000 122 -9.4261 2.00000 123 -9.3007 2.00000 124 -9.2092 2.00000 125 -9.1011 2.00000 126 -9.0903 2.00000 127 -9.0562 2.00000 128 -8.9762 2.00000 129 -8.9284 2.00000 130 -8.8959 2.00000 131 -8.8741 2.00000 132 -8.8498 2.00000 133 -8.8490 2.00000 134 -8.8103 2.00000 135 -8.7919 2.00000 136 -8.7880 2.00000 137 -8.5696 2.00000 138 -8.5449 2.00000 139 -8.4934 2.00000 140 -8.4449 2.00000 141 -8.3642 2.00000 142 -8.3519 2.00000 143 -8.2725 2.00000 144 -8.1846 2.00000 145 -8.1033 2.00000 146 -8.0978 2.00000 147 -8.0096 2.00000 148 -8.0057 2.00000 149 -7.9851 2.00000 150 -7.8792 2.00000 151 -7.2308 2.00000 152 -7.2199 2.00000 153 -7.0415 2.00000 154 -7.0186 2.00000 155 -6.9437 2.00000 156 -6.9310 2.00000 157 -6.7962 2.00000 158 -6.7774 2.00000 159 -6.7233 2.00000 160 -6.7026 2.00000 161 -6.6026 2.00000 162 -6.5373 2.00000 163 -6.4484 2.00000 164 -6.3920 2.00000 165 -6.3413 2.00000 166 -6.3243 2.00000 167 -6.2953 2.00000 168 -6.2921 2.00000 169 -6.2301 2.00000 170 -6.1842 2.00000 171 -6.0291 2.00000 172 -6.0252 2.00000 173 -5.9824 2.00000 174 -5.8819 2.00000 175 -5.8656 2.00000 176 -5.8328 2.00000 177 -5.8236 2.00000 178 -5.8061 2.00000 179 -5.7783 2.00000 180 -5.7126 2.00000 181 -5.7063 2.00000 182 -5.6756 2.00000 183 -5.6577 2.00000 184 -5.6516 2.00000 185 -5.6342 2.00000 186 -5.6324 2.00000 187 -5.6021 2.00000 188 -5.5987 2.00000 189 -5.5868 2.00000 190 -5.5559 2.00000 191 -5.5428 2.00000 192 -5.5281 2.00000 193 -5.5153 2.00000 194 -5.5051 2.00000 195 -5.4763 2.00000 196 -5.4658 2.00000 197 -5.4472 2.00000 198 -5.4405 2.00000 199 -5.4359 2.00000 200 -5.4217 2.00000 201 -5.4141 2.00000 202 -5.3851 2.00000 203 -5.3703 2.00000 204 -5.3535 2.00000 205 -5.3488 2.00000 206 -5.3370 2.00000 207 -5.3287 2.00000 208 -5.3032 2.00000 209 -5.2861 2.00000 210 -5.2839 2.00000 211 -5.2507 2.00000 212 -5.2468 2.00000 213 -5.2408 2.00000 214 -5.2337 2.00000 215 -5.2154 2.00000 216 -5.1897 2.00000 217 -5.1630 2.00000 218 -5.1580 2.00000 219 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----------------------------------------------------------------------------------------------- -.279E+02 -.289E-10 -.135E+03 -.339E-12 0.284E-13 -.180E-11 0.278E+02 0.000E+00 0.135E+03 0.418E-01 0.456E-11 0.189E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.96931 2.22571 4.06855 0.031468 0.002251 0.047629 12.02881 7.32529 4.06855 0.031468 -0.002251 0.047629 1.13613 7.04101 6.50508 0.036799 -0.019593 -0.000912 9.19563 2.50999 6.50508 0.036799 0.019593 -0.000912 1.40484 7.25596 10.67567 0.005546 0.002805 0.034345 9.46434 2.29504 10.67567 0.005546 -0.002805 0.034345 4.06788 2.37033 8.54077 0.008761 -0.040427 0.040262 12.12738 7.18067 8.54077 0.008761 0.040427 0.040262 6.74513 7.21507 5.05190 0.034053 -0.006660 0.025306 14.80463 2.33593 5.05190 0.034053 0.006660 0.025306 6.80278 7.23244 12.14547 0.040249 -0.032884 -0.037733 14.86228 2.31856 12.14547 0.040249 0.032884 -0.037733 11.90397 2.34932 8.38156 0.024231 -0.007394 -0.007834 3.84447 7.20168 8.38156 0.024231 0.007394 -0.007834 2.41946 9.15936 4.65084 -0.003712 0.058701 -0.032396 10.47896 0.39164 4.65084 -0.003712 -0.058701 -0.032396 2.80872 5.06741 12.23130 0.003816 0.005530 0.042335 10.86822 4.48359 12.23130 0.003816 -0.005530 0.042335 2.56426 4.77313 4.83194 0.072313 0.002931 -0.053021 10.62376 4.77787 4.83194 0.072313 -0.002931 -0.053021 2.48599 0.16395 12.26837 0.013754 -0.001531 -0.029396 10.54549 9.38705 12.26837 0.013754 0.001531 -0.029396 6.91906 2.81721 4.32272 -0.020381 -0.002837 0.023391 14.97856 6.73379 4.32272 -0.020381 0.002837 0.023391 6.70607 2.44003 12.08054 -0.010317 -0.010002 -0.035677 14.76557 7.11097 12.08054 -0.010317 0.010002 -0.035677 0.25196 9.47129 8.46298 -0.021569 -0.036545 -0.020086 8.31146 0.07971 8.46298 -0.021569 0.036545 -0.020086 0.16769 4.97649 8.67441 -0.010079 -0.021274 -0.028732 8.22719 4.57451 8.67441 -0.010079 0.021274 -0.028732 1.97227 2.45018 8.26234 -0.079152 -0.041366 0.007121 10.03177 7.10082 8.26234 -0.079152 0.041366 0.007121 6.13404 2.27338 8.28960 -0.012034 -0.000930 0.022139 14.19354 7.27762 8.28960 -0.012034 0.000930 0.022139 4.05504 4.13597 7.47864 0.027601 -0.059586 -0.023803 12.11454 5.41503 7.47864 0.027601 0.059586 -0.023803 3.95483 0.60288 9.57405 -0.071829 -0.059198 0.008057 12.01433 8.94812 9.57405 -0.071829 0.059198 0.008057 4.14753 1.11944 6.74483 -0.019769 0.101307 0.037607 12.20703 8.43156 6.74483 -0.019769 -0.101307 0.037607 4.37250 3.39935 10.26584 0.068148 -0.107178 -0.048031 12.43200 6.15165 10.26584 0.068148 0.107178 -0.048031 7.71446 5.96176 3.57906 0.004675 -0.076211 -0.022836 15.77396 3.58924 3.57906 0.004675 0.076211 -0.022836 7.57419 8.44934 13.76005 -0.050500 0.095667 -0.044711 15.63369 1.10166 13.76005 -0.050500 -0.095667 -0.044711 4.78087 6.99446 4.42570 0.032918 -0.023751 0.004211 12.84037 2.55654 4.42570 0.032918 0.023751 0.004211 4.80476 7.43369 12.68128 -0.044523 0.001129 0.006645 12.86426 2.11731 12.68128 -0.044523 -0.001129 0.006645 6.94575 9.03978 3.91441 0.069474 -0.016135 -0.120713 15.00525 0.51122 3.91441 0.069474 0.016135 -0.120713 6.66790 5.40114 13.17793 0.014931 0.012731 -0.034787 14.72740 4.14986 13.17793 0.014931 -0.012731 -0.034787 6.08928 8.42628 6.65888 0.041934 0.028105 0.023622 14.14878 1.12472 6.65888 0.041934 -0.028105 0.023622 6.30256 6.36591 10.33573 0.052948 -0.006112 0.010817 14.36206 3.18509 10.33573 0.052948 0.006112 0.010817 8.76375 7.54248 5.58843 -0.038882 0.033822 0.217012 0.70425 2.00852 5.58843 -0.038882 -0.033822 0.217012 8.81686 6.85398 11.70211 -0.055927 -0.009076 -0.011830 0.75736 2.69702 11.70211 -0.055927 0.009076 -0.011830 6.65238 5.48209 6.15463 -0.041207 -0.060146 0.033264 14.71188 4.06891 6.15463 -0.041207 0.060146 0.033264 6.74630 9.03601 11.12780 0.002543 0.013339 -0.042844 14.80580 0.51499 11.12780 0.002543 -0.013339 -0.042844 9.55372 6.29763 8.59698 0.008221 0.051653 -0.077528 1.49422 3.25337 8.59698 0.008221 -0.051653 -0.077528 9.52071 7.89137 8.57992 0.011170 -0.064277 -0.009089 1.46121 1.65963 8.57992 0.011170 0.064277 -0.009089 6.63362 3.08968 8.53111 0.044648 -0.027805 0.004707 14.69312 6.46132 8.53111 0.044648 0.027805 0.004707 6.69615 1.51880 8.58523 -0.008332 0.052711 -0.025140 14.75565 8.03220 8.58523 -0.008332 -0.052711 -0.025140 11.61668 5.25683 6.63496 0.017576 -0.057643 0.038178 3.55718 4.29417 6.63496 0.017576 0.057643 0.038178 11.62208 9.02923 10.48622 -0.003255 -0.123832 0.077126 3.56258 0.52177 10.48622 -0.003255 0.123832 0.077126 4.12480 5.01448 7.91559 -0.038451 0.029145 -0.032256 12.18430 4.53652 7.91559 -0.038451 -0.029145 -0.032256 3.93082 9.24230 9.20265 0.025662 0.006787 -0.080078 11.99032 0.30870 9.20265 0.025662 -0.006787 -0.080078 11.85930 5.58686 10.86150 0.004498 0.000242 -0.008122 3.79980 3.96414 10.86150 0.004498 -0.000242 -0.008122 11.48018 9.00659 6.40106 0.024379 0.027665 -0.045669 3.42068 0.54441 6.40106 0.024379 -0.027665 -0.045669 5.11127 3.06770 10.85038 -0.073795 0.030523 -0.031832 13.17077 6.48330 10.85038 -0.073795 -0.030523 -0.031832 4.93976 0.53584 6.73063 0.017396 -0.022236 -0.038037 12.99926 9.01516 6.73063 0.017396 0.022236 -0.038037 0.42650 0.81907 13.50853 -0.092258 -0.006366 0.045121 8.48600 8.73193 13.50853 -0.092258 0.006366 0.045121 0.58108 3.65689 3.91154 -0.058856 0.069599 0.036303 8.64058 5.89411 3.91154 -0.058856 -0.069599 0.036303 7.43803 5.01247 3.52956 -0.051591 0.173529 -0.005023 15.49753 4.53853 3.52956 -0.051591 -0.173529 -0.005023 7.08997 9.28201 13.93026 0.114865 -0.128906 -0.038389 15.14947 0.26899 13.93026 0.114865 0.128906 -0.038389 12.26330 3.35411 4.56256 0.050180 -0.053194 -0.004686 4.20380 6.19689 4.56256 0.050180 0.053194 -0.004686 12.28387 1.32472 12.60707 -0.003305 -0.040260 0.022746 4.22437 8.22628 12.60707 -0.003305 0.040260 0.022746 4.19608 6.65113 12.57589 0.012006 0.019006 0.003556 12.25558 2.89987 12.57589 0.012006 -0.019006 0.003556 4.14178 7.74798 4.41106 0.052756 -0.024337 -0.012058 12.20128 1.80302 4.41106 0.052756 0.024337 -0.012058 5.89444 5.30896 13.76065 0.003852 0.022996 -0.016162 13.95394 4.24204 13.76065 0.003852 -0.022996 -0.016162 7.55476 9.04664 3.15386 -0.049024 -0.080914 0.046997 15.61426 0.50436 3.15386 -0.049024 0.080914 0.046997 6.77540 4.50241 12.76576 0.015367 0.005440 0.014044 14.83490 5.04859 12.76576 0.015367 -0.005440 0.014044 6.95776 0.42577 4.22687 -0.021174 0.029428 0.088675 15.01726 9.12523 4.22687 -0.021174 -0.029428 0.088675 5.49310 6.53928 9.80984 -0.038688 0.005939 0.009853 13.55260 3.01172 9.80984 -0.038688 -0.005939 0.009853 5.40505 7.96945 7.23003 -0.044970 -0.039713 0.020646 13.46455 1.58155 7.23003 -0.044970 0.039713 0.020646 6.88201 5.75294 9.82554 -0.038491 0.006830 0.033681 14.94151 3.79806 9.82554 -0.038491 -0.006830 0.033681 6.81874 8.72362 7.27286 -0.025658 0.026141 -0.028341 14.87824 0.82738 7.27286 -0.025658 -0.026141 -0.028341 9.33635 6.05391 11.96917 0.006644 -0.023637 -0.002688 1.27685 3.49709 11.96917 0.006644 0.023637 -0.002688 9.20022 8.40916 5.37439 0.018787 -0.047912 0.045417 1.14072 1.14184 5.37439 0.018787 0.047912 0.045417 9.17092 7.21491 6.42650 -0.000608 0.106128 -0.070446 1.11142 2.33609 6.42650 -0.000608 -0.106128 -0.070446 9.44797 7.61333 11.80074 0.010778 0.054458 0.011475 1.38847 1.93767 11.80074 0.010778 -0.054458 0.011475 7.08765 5.28731 7.02310 0.032318 0.004686 0.036894 15.14715 4.26369 7.02310 0.032318 -0.004686 0.036894 7.19528 9.12408 10.25755 -0.010640 -0.023571 0.032207 15.25478 0.42692 10.25755 -0.010640 0.023571 0.032207 6.63884 4.61742 5.67614 -0.023952 -0.009786 -0.029269 14.69834 4.93358 5.67614 -0.023952 0.009786 -0.029269 6.67749 0.40618 11.49292 0.005663 0.035315 -0.001234 14.73699 9.14482 11.49292 0.005663 -0.035315 -0.001234 ----------------------------------------------------------------------------------- total drift: -0.065525 -0.000000 -0.209304 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.0484103155 eV energy without entropy= -648.0484103155 energy(sigma->0) = -648.04841032 d Force = 0.1724130E-02[ 0.210E-03, 0.324E-02] d Energy = 0.1935678E-02-0.212E-03 d Force =-0.2929779E+02[-0.293E+02,-0.293E+02] d Ewald =-0.2929768E+02-0.115E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5620794E-02 (-0.5473917E-01) number of electron 480.0000043 magnetization augmentation part 17.4828664 magnetization free energy = -0.640413196558E+03 energy without entropy= -0.640413196558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1203871E-02 (-0.1463229E-02) number of electron 480.0000043 magnetization augmentation part 17.4822353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8444 0.8444 free energy = -0.640414400428E+03 energy without entropy= -0.640414400428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7780771E-04 (-0.3956447E-04) number of electron 480.0000043 magnetization augmentation part 17.4822353 magnetization free energy = -0.640414322620E+03 energy without entropy= -0.640414322620E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1646 2 -40.1646 3 -39.5608 4 -39.5608 5 -39.0224 6 -39.0224 7 -42.9757 8 -42.9757 9 -43.7577 10 -43.7577 11 -42.7242 12 -42.7242 13 -97.6435 14 -97.6435 15 -97.7866 16 -97.7866 17 -96.5678 18 -96.5678 19 -97.5275 20 -97.5275 21 -96.7885 22 -96.7885 23 -97.4934 24 -97.4934 25 -96.6549 26 -96.6549 27 -97.9005 28 -97.9005 29 -97.7974 30 -97.7974 31 -79.5691 32 -79.5691 33 -79.2569 34 -79.2569 35 -79.0585 36 -79.0585 37 -78.8557 38 -78.8557 39 -79.6755 40 -79.6755 41 -78.3542 42 -78.3542 43 -79.5995 44 -79.5995 45 -79.1204 46 -79.1204 47 -79.4562 48 -79.4562 49 -78.6956 50 -78.6956 51 -80.2202 52 -80.2202 53 -78.8680 54 -78.8680 55 -79.7565 56 -79.7565 57 -78.8003 58 -78.8003 59 -79.6604 60 -79.6604 61 -78.5952 62 -78.5952 63 -79.4208 64 -79.4208 65 -78.6336 66 -78.6336 67 -42.8568 68 -42.8568 69 -42.8441 70 -42.8441 71 -42.7636 72 -42.7636 73 -42.8373 74 -42.8373 75 -42.4474 76 -42.4474 77 -42.0034 78 -42.0034 79 -42.6073 80 -42.6073 81 -42.4583 82 -42.4583 83 -41.4543 84 -41.4543 85 -43.1255 86 -43.1255 87 -41.6077 88 -41.6077 89 -43.2375 90 -43.2375 91 -42.5677 92 -42.5677 93 -43.0934 94 -43.0934 95 -43.0818 96 -43.0818 97 -43.0002 98 -43.0002 99 -42.7333 100 -42.7333 101 -42.1893 102 -42.1893 103 -41.9129 104 -41.9129 105 -42.9135 106 -42.9135 107 -42.8208 108 -42.8208 109 -44.1247 110 -44.1247 111 -42.0214 112 -42.0214 113 -43.5226 114 -43.5226 115 -42.4234 116 -42.4234 117 -42.8223 118 -42.8223 119 -42.3175 120 -42.3175 121 -42.9581 122 -42.9581 123 -41.9202 124 -41.9202 125 -42.9872 126 -42.9872 127 -43.1912 128 -43.1912 129 -41.9389 130 -41.9389 131 -42.8117 132 -42.8117 133 -42.3276 134 -42.3276 135 -42.9066 136 -42.9066 137 -41.9360 138 -41.9360 E-fermi : -3.8488 XC(G=0): -3.6568 alpha+bet : -2.6498 Fermi energy: -3.8487657563 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8810 2.00000 2 -32.8810 2.00000 3 -32.2785 2.00000 4 -32.2785 2.00000 5 -31.7420 2.00000 6 -31.7420 2.00000 7 -24.8572 2.00000 8 -24.8569 2.00000 9 -24.4621 2.00000 10 -24.4354 2.00000 11 -24.3935 2.00000 12 -24.3537 2.00000 13 -24.2314 2.00000 14 -24.2277 2.00000 15 -24.1931 2.00000 16 -24.1742 2.00000 17 -24.0672 2.00000 18 -24.0648 2.00000 19 -24.0252 2.00000 20 -24.0203 2.00000 21 -23.9754 2.00000 22 -23.9750 2.00000 23 -23.9122 2.00000 24 -23.9116 2.00000 25 -23.8034 2.00000 26 -23.8031 2.00000 27 -23.6576 2.00000 28 -23.6574 2.00000 29 -23.5463 2.00000 30 -23.5460 2.00000 31 -23.4449 2.00000 32 -23.4448 2.00000 33 -23.4189 2.00000 34 -23.4189 2.00000 35 -23.2499 2.00000 36 -23.2496 2.00000 37 -23.2095 2.00000 38 -23.2081 2.00000 39 -23.1377 2.00000 40 -23.1366 2.00000 41 -22.8646 2.00000 42 -22.8643 2.00000 43 -17.5277 2.00000 44 -17.5253 2.00000 45 -17.4398 2.00000 46 -17.4335 2.00000 47 -17.3965 2.00000 48 -17.3950 2.00000 49 -17.2140 2.00000 50 -17.2084 2.00000 51 -17.1773 2.00000 52 -17.1708 2.00000 53 -17.0742 2.00000 54 -17.0613 2.00000 55 -16.4132 2.00000 56 -16.4129 2.00000 57 -16.3487 2.00000 58 -16.3485 2.00000 59 -16.2757 2.00000 60 -16.2740 2.00000 61 -16.2475 2.00000 62 -16.2444 2.00000 63 -16.2398 2.00000 64 -16.2351 2.00000 65 -16.1818 2.00000 66 -16.1771 2.00000 67 -15.7571 2.00000 68 -15.7535 2.00000 69 -15.7376 2.00000 70 -15.7367 2.00000 71 -15.7210 2.00000 72 -15.7166 2.00000 73 -15.2200 2.00000 74 -15.2196 2.00000 75 -15.1913 2.00000 76 -15.1908 2.00000 77 -15.1626 2.00000 78 -15.1615 2.00000 79 -12.5252 2.00000 80 -12.5247 2.00000 81 -12.2066 2.00000 82 -12.1831 2.00000 83 -12.1738 2.00000 84 -12.1440 2.00000 85 -12.0973 2.00000 86 -12.0929 2.00000 87 -12.0168 2.00000 88 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-.362E+01 -.547E+00 0.709E+01 0.599E-03 -.115E-02 0.633E-03 -.322E+02 0.756E+01 0.798E+01 0.358E+02 -.812E+01 -.151E+02 -.362E+01 0.547E+00 0.709E+01 0.599E-03 0.115E-02 0.633E-03 0.515E+01 0.679E+02 0.110E+03 -.540E+01 -.747E+02 -.114E+03 0.215E+00 0.682E+01 0.387E+01 0.178E-02 0.226E-02 -.397E-03 0.515E+01 -.679E+02 0.110E+03 -.540E+01 0.747E+02 -.114E+03 0.215E+00 -.682E+01 0.387E+01 0.178E-02 -.226E-02 -.397E-03 0.926E+01 -.693E+02 -.118E+03 -.991E+01 0.763E+02 0.121E+03 0.649E+00 -.702E+01 -.289E+01 -.553E-03 -.223E-02 0.880E-03 0.926E+01 0.693E+02 -.118E+03 -.991E+01 -.763E+02 0.121E+03 0.649E+00 0.702E+01 -.289E+01 -.553E-03 0.223E-02 0.880E-03 ----------------------------------------------------------------------------------------------- -.278E+02 -.793E-10 -.135E+03 0.888E-13 0.242E-12 0.938E-12 0.279E+02 0.000E+00 0.135E+03 -.779E-01 0.272E-10 0.312E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.96951 2.22548 4.06992 0.032304 0.003674 0.040930 12.02901 7.32552 4.06992 0.032304 -0.003674 0.040930 1.13656 7.04049 6.50485 0.036017 -0.018269 -0.001209 9.19606 2.51051 6.50485 0.036017 0.018269 -0.001209 1.40501 7.25606 10.67572 0.004267 0.002678 0.032636 9.46451 2.29494 10.67572 0.004267 -0.002678 0.032636 4.06792 2.36919 8.54115 0.005673 -0.038227 0.033655 12.12742 7.18181 8.54115 0.005673 0.038227 0.033655 6.74581 7.21497 5.05228 0.033147 -0.008179 0.024905 14.80531 2.33603 5.05228 0.033147 0.008179 0.024905 6.80325 7.23234 12.14506 0.034922 -0.027524 -0.036118 14.86275 2.31866 12.14506 0.034922 0.027524 -0.036118 11.90427 2.34904 8.38129 0.025597 -0.005706 -0.008472 3.84477 7.20196 8.38129 0.025597 0.005706 -0.008472 2.41875 9.16000 4.65015 -0.003646 0.058038 -0.029949 10.47825 0.39100 4.65015 -0.003646 -0.058038 -0.029949 2.80913 5.06779 12.23174 0.004872 0.000949 0.037353 10.86863 4.48321 12.23174 0.004872 -0.000949 0.037353 2.56624 4.77389 4.83122 0.068086 0.002510 -0.052576 10.62574 4.77711 4.83122 0.068086 -0.002510 -0.052576 2.48559 0.16411 12.26837 0.013572 0.001218 -0.028958 10.54509 9.38689 12.26837 0.013572 -0.001218 -0.028958 6.91907 2.81794 4.32287 -0.021185 -0.006703 0.025216 14.97857 6.73306 4.32287 -0.021185 0.006703 0.025216 6.70595 2.43978 12.08025 -0.008689 -0.010316 -0.033858 14.76545 7.11122 12.08025 -0.008689 0.010316 -0.033858 0.25203 9.47096 8.46219 -0.020961 -0.038643 -0.019049 8.31153 0.08004 8.46219 -0.020961 0.038643 -0.019049 0.16756 4.97636 8.67426 -0.009676 -0.018699 -0.027889 8.22706 4.57464 8.67426 -0.009676 0.018699 -0.027889 1.97078 2.44949 8.26168 -0.022910 -0.021980 -0.021188 10.03028 7.10151 8.26168 -0.022910 0.021980 -0.021188 6.13389 2.27321 8.28993 -0.021636 0.023615 0.016610 14.19339 7.27779 8.28993 -0.021636 -0.023615 0.016610 4.05515 4.13497 7.47827 0.021867 -0.002173 0.009118 12.11465 5.41603 7.47827 0.021867 0.002173 0.009118 3.95356 0.60234 9.57427 -0.068813 -0.037267 0.016563 12.01306 8.94866 9.57427 -0.068813 0.037267 0.016563 4.14729 1.11975 6.74562 0.013240 0.026466 0.013417 12.20679 8.43125 6.74562 0.013240 -0.026466 0.013417 4.37302 3.39812 10.26513 -0.001811 -0.059066 -0.037373 12.43252 6.15288 10.26513 -0.001811 0.059066 -0.037373 7.71544 5.96039 3.57977 0.013075 0.053696 -0.019995 15.77494 3.59061 3.57977 0.013075 -0.053696 -0.019995 7.57430 8.45125 13.75895 0.006703 -0.051814 -0.056236 15.63380 1.09975 13.75895 0.006703 0.051814 -0.056236 4.78145 6.99447 4.42559 0.052042 0.014926 -0.001021 12.84095 2.55653 4.42559 0.052042 -0.014926 -0.001021 4.80433 7.43418 12.68150 -0.016001 0.020577 0.005695 12.86383 2.11682 12.68150 -0.016001 -0.020577 0.005695 6.94705 9.03950 3.91293 -0.011925 0.022939 -0.014707 15.00655 0.51150 3.91293 -0.011925 -0.022939 -0.014707 6.66776 5.40154 13.17761 -0.004377 0.009641 -0.023596 14.72726 4.14946 13.17761 -0.004377 -0.009641 -0.023596 6.08957 8.42681 6.65908 -0.008177 0.004725 0.018904 14.14907 1.12419 6.65908 -0.008177 -0.004725 0.018904 6.30286 6.36575 10.33577 0.001814 0.022590 0.011664 14.36236 3.18525 10.33577 0.001814 -0.022590 0.011664 8.76365 7.54261 5.59179 -0.077379 0.073999 0.105477 0.70415 2.00839 5.59179 -0.077379 -0.073999 0.105477 8.81628 6.85365 11.70155 -0.014350 0.011766 0.000906 0.75678 2.69735 11.70155 -0.014350 -0.011766 0.000906 6.65138 5.48167 6.15561 -0.045316 -0.055045 0.020142 14.71088 4.06933 6.15561 -0.045316 0.055045 0.020142 6.74616 9.03636 11.12679 -0.010096 0.013158 0.011529 14.80566 0.51464 11.12679 -0.010096 -0.013158 0.011529 9.55381 6.29836 8.59581 -0.010296 0.024387 -0.064921 1.49431 3.25264 8.59581 -0.010296 -0.024387 -0.064921 9.52060 7.89062 8.57986 -0.021502 -0.016795 0.011935 1.46110 1.66038 8.57986 -0.021502 0.016795 0.011935 6.63405 3.08937 8.53115 0.039270 -0.028865 0.002710 14.69355 6.46163 8.53115 0.039270 0.028865 0.002710 6.69611 1.51926 8.58457 0.006641 0.027880 -0.016985 14.75561 8.03174 8.58457 0.006641 -0.027880 -0.016985 11.61701 5.25592 6.63496 0.014026 -0.047413 0.029328 3.55751 4.29508 6.63496 0.014026 0.047413 0.029328 11.62179 9.02751 10.48727 -0.001636 -0.106778 0.064342 3.56229 0.52349 10.48727 -0.001636 0.106778 0.064342 4.12454 5.01454 7.91510 -0.036369 -0.006019 -0.040680 12.18404 4.53646 7.91510 -0.036369 0.006019 -0.040680 3.93086 9.24235 9.20202 0.018595 -0.004640 -0.069209 11.99036 0.30865 9.20202 0.018595 0.004640 -0.069209 11.85939 5.58665 10.86124 0.027637 0.025182 -0.036526 3.79989 3.96435 10.86124 0.027637 -0.025182 -0.036526 11.47967 9.00701 6.40078 0.043378 0.001877 -0.033200 3.42017 0.54399 6.40078 0.043378 -0.001877 -0.033200 5.11048 3.06773 10.84972 -0.035908 0.011733 -0.006780 13.16998 6.48327 10.84972 -0.035908 -0.011733 -0.006780 4.93957 0.53335 6.73051 -0.030271 0.022607 -0.033885 12.99907 9.01765 6.73051 -0.030271 -0.022607 -0.033885 0.42635 0.81870 13.50815 -0.059650 -0.016294 0.036958 8.48585 8.73230 13.50815 -0.059650 0.016294 0.036958 0.58136 3.65738 3.91261 -0.034158 0.075071 0.043360 8.64086 5.89362 3.91261 -0.034158 -0.075071 0.043360 7.43861 5.01405 3.53125 -0.080776 0.061030 -0.013860 15.49811 4.53695 3.53125 -0.080776 -0.061030 -0.013860 7.09197 9.28112 13.92915 0.035032 0.005036 -0.009999 15.15147 0.26988 13.92915 0.035032 -0.005036 -0.009999 12.26420 3.35318 4.56192 0.029330 -0.020138 0.000780 4.20470 6.19782 4.56192 0.029330 0.020138 0.000780 12.28396 1.32393 12.60760 -0.006441 -0.038748 0.021862 4.22446 8.22707 12.60760 -0.006441 0.038748 0.021862 4.19615 6.65188 12.57577 -0.000380 0.008441 0.001991 12.25565 2.89912 12.57577 -0.000380 -0.008441 0.001991 4.14251 7.74798 4.41084 0.052636 -0.021914 -0.013063 12.20201 1.80302 4.41084 0.052636 0.021914 -0.013063 5.89320 5.30941 13.75945 0.016135 0.024525 -0.025025 13.95270 4.24159 13.75945 0.016135 -0.024525 -0.025025 7.55448 9.04637 3.15419 0.021986 -0.071147 -0.039841 15.61398 0.50463 3.15419 0.021986 0.071147 -0.039841 6.77566 4.50283 12.76593 0.016129 -0.000506 0.010507 14.83516 5.04817 12.76593 0.016129 0.000506 0.010507 6.95789 0.42582 4.22804 -0.015629 -0.015033 0.062699 15.01739 9.12518 4.22804 -0.015629 0.015033 0.062699 5.49254 6.53950 9.80989 -0.011191 -0.000358 0.026264 13.55204 3.01150 9.80989 -0.011191 0.000358 0.026264 5.40459 7.96889 7.23017 -0.021300 -0.023713 0.004090 13.46409 1.58211 7.23017 -0.021300 0.023713 0.004090 6.88139 5.75301 9.82595 -0.017926 -0.015529 0.014378 14.94089 3.79799 9.82595 -0.017926 0.015529 0.014378 6.81825 8.72412 7.27253 -0.002957 0.034387 -0.007025 14.87775 0.82688 7.27253 -0.002957 -0.034387 -0.007025 9.33617 6.05332 11.96872 -0.003662 -0.008555 -0.007527 1.27667 3.49768 11.96872 -0.003662 0.008555 -0.007527 9.20002 8.40862 5.37478 0.018721 -0.046055 0.043468 1.14052 1.14238 5.37478 0.018721 0.046055 0.043468 9.16997 7.21867 6.42870 0.041744 0.064987 0.019541 1.11047 2.33233 6.42870 0.041744 -0.064987 0.019541 9.44827 7.61363 11.80070 -0.016530 0.023705 0.007652 1.38877 1.93737 11.80070 -0.016530 -0.023705 0.007652 7.08762 5.28721 7.02358 0.033061 0.000150 0.036524 15.14712 4.26379 7.02358 0.033061 -0.000150 0.036524 7.19501 9.12365 10.25746 0.006968 -0.016005 -0.002829 15.25451 0.42735 10.25746 0.006968 0.016005 -0.002829 6.63815 4.61735 5.67603 -0.022683 -0.004442 -0.020973 14.69765 4.93365 5.67603 -0.022683 0.004442 -0.020973 6.67742 0.40674 11.49243 0.007726 0.024870 -0.008584 14.73692 9.14426 11.49243 0.007726 -0.024870 -0.008584 ----------------------------------------------------------------------------------- total drift: -0.005873 -0.000000 -0.188949 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.0562855643 eV energy without entropy= -648.0562855643 energy(sigma->0) = -648.05628556 d Force = 0.7778620E-02[ 0.513E-02, 0.104E-01] d Energy = 0.7875249E-02-0.966E-04 d Force =-0.1214938E+02[-0.122E+02,-0.121E+02] d Ewald =-0.1214937E+02-0.632E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007875 1 .order -0.007779 -0.010427 -0.005130 (g-gl).g = 0.889E-02 g.g = 0.417E-01 gl.gl = 0.780E-01 g(Force) = 0.417E-01 g(Stress)= 0.000E+00 ortho = 0.158E-02 gamma = 0.11404 trial = 0.24902 opt step = 0.49019 (harmonic = 0.49019) maximal distance =0.00741139 next E = -648.058673 (d E = -0.01026) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5682687E-03 (-0.5050582E-01) number of electron 480.0000034 magnetization augmentation part 17.4877601 magnetization free energy = -0.640414968697E+03 energy without entropy= -0.640414968697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9350480E-03 (-0.1234857E-02) number of electron 480.0000034 magnetization augmentation part 17.4872437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8868 0.8868 free energy = -0.640415903745E+03 energy without entropy= -0.640415903745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.9620246E-04 (-0.4457800E-04) number of electron 480.0000034 magnetization augmentation part 17.4872437 magnetization free energy = -0.640415807542E+03 energy without entropy= -0.640415807542E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1626 2 -40.1626 3 -39.5611 4 -39.5611 5 -39.0245 6 -39.0245 7 -42.9763 8 -42.9763 9 -43.7619 10 -43.7619 11 -42.7273 12 -42.7273 13 -97.6487 14 -97.6487 15 -97.7878 16 -97.7878 17 -96.5722 18 -96.5722 19 -97.5257 20 -97.5257 21 -96.7924 22 -96.7924 23 -97.4920 24 -97.4920 25 -96.6545 26 -96.6545 27 -97.8966 28 -97.8966 29 -97.7963 30 -97.7963 31 -79.5723 32 -79.5723 33 -79.2561 34 -79.2561 35 -79.0573 36 -79.0573 37 -78.8571 38 -78.8571 39 -79.6747 40 -79.6747 41 -78.3588 42 -78.3588 43 -79.6048 44 -79.6048 45 -79.1247 46 -79.1247 47 -79.4589 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129 -41.9295 130 -41.9295 131 -42.8107 132 -42.8107 133 -42.3394 134 -42.3394 135 -42.9025 136 -42.9025 137 -41.9322 138 -41.9322 E-fermi : -3.8485 XC(G=0): -3.6549 alpha+bet : -2.6498 Fermi energy: -3.8484770111 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8791 2.00000 2 -32.8791 2.00000 3 -32.2788 2.00000 4 -32.2788 2.00000 5 -31.7441 2.00000 6 -31.7441 2.00000 7 -24.8627 2.00000 8 -24.8624 2.00000 9 -24.4634 2.00000 10 -24.4325 2.00000 11 -24.4042 2.00000 12 -24.3611 2.00000 13 -24.2452 2.00000 14 -24.2386 2.00000 15 -24.1966 2.00000 16 -24.1747 2.00000 17 -24.0773 2.00000 18 -24.0771 2.00000 19 -24.0307 2.00000 20 -24.0269 2.00000 21 -23.9774 2.00000 22 -23.9769 2.00000 23 -23.9139 2.00000 24 -23.9133 2.00000 25 -23.8244 2.00000 26 -23.8242 2.00000 27 -23.6550 2.00000 28 -23.6548 2.00000 29 -23.5498 2.00000 30 -23.5495 2.00000 31 -23.4453 2.00000 32 -23.4453 2.00000 33 -23.4217 2.00000 34 -23.4217 2.00000 35 -23.2535 2.00000 36 -23.2533 2.00000 37 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4.3815 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.573 -0.885 0.001 0.003 0.001 0.001 0.003 0.001 -0.885 -1.474 0.002 0.006 0.001 0.002 0.005 0.001 0.001 0.002 -18.018 -0.000 0.002 -17.727 -0.000 0.002 0.003 0.006 -0.000 -18.030 -0.000 -0.000 -17.739 -0.000 0.001 0.001 0.002 -0.000 -18.018 0.002 -0.000 -17.727 0.001 0.002 -17.727 -0.000 0.002 -17.434 -0.000 0.002 0.003 0.005 -0.000 -17.739 -0.000 -0.000 -17.445 -0.000 0.001 0.001 0.002 -0.000 -17.727 0.002 -0.000 -17.434 0.002 0.000 0.001 -0.000 0.002 0.001 -0.000 0.002 -0.000 -0.000 0.004 0.002 -0.000 0.004 0.001 -0.000 -0.005 -0.001 -0.001 0.005 -0.001 -0.001 0.005 -0.001 -0.000 -0.000 -0.000 0.002 0.004 -0.000 0.001 0.004 -0.000 0.000 -0.002 0.000 0.001 -0.001 0.000 0.001 total augmentation 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-0.040 -0.005 0.002 0.030 0.001 -0.001 0.001 0.002 0.001 0.000 0.001 0.000 0.012 -0.104 0.002 -0.011 0.092 0.002 -0.000 -0.001 0.001 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1228238 Edisp (eV): -7.64308 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 94927.17863 95982.55500************ -0.00000 0.00000 80.68735 Hartree102445.95611102760.28851-95421.92832 -0.00000 -0.00000 68.07964 E(xc) -2037.82816 -2032.82458 -2041.51840 -0.00000 -0.00000 0.26087 Local ************************195378.80566 -0.00000 0.00000 -150.61042 n-local 79.93309 82.98825 76.27492 -0.00000 -0.00000 -0.90445 augment -43.32181 -56.26600 -33.98300 0.00000 0.00000 0.15398 Kinetic 8299.25905 8080.96425 8468.21660 0.00000 -0.00000 1.13570 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.64672 -8.68728 -8.20394 0.00000 0.00000 0.00921 ------------------------------------------------------------------------------------- Total -10.93378 -13.71263 -3.73058 0.00000 0.00000 -1.18811 in kB -4.37643 -5.48872 -1.49323 0.00000 0.00000 -0.47556 external pressure = -3.79 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.364E+01 -.543E+00 0.711E+01 0.593E-03 -.140E-02 0.972E-03 -.323E+02 0.752E+01 0.807E+01 0.359E+02 -.808E+01 -.152E+02 -.364E+01 0.543E+00 0.711E+01 0.593E-03 0.140E-02 0.972E-03 0.513E+01 0.678E+02 0.110E+03 -.537E+01 -.746E+02 -.114E+03 0.214E+00 0.681E+01 0.388E+01 0.183E-02 0.287E-02 -.878E-03 0.513E+01 -.678E+02 0.110E+03 -.537E+01 0.746E+02 -.114E+03 0.214E+00 -.681E+01 0.388E+01 0.183E-02 -.287E-02 -.878E-03 0.926E+01 -.692E+02 -.118E+03 -.990E+01 0.762E+02 0.121E+03 0.648E+00 -.700E+01 -.289E+01 -.571E-03 -.208E-02 0.156E-02 0.926E+01 0.692E+02 -.118E+03 -.990E+01 -.762E+02 0.121E+03 0.648E+00 0.700E+01 -.289E+01 -.571E-03 0.208E-02 0.156E-02 ----------------------------------------------------------------------------------------------- -.279E+02 -.761E-10 -.135E+03 -.195E-13 0.227E-12 -.406E-11 0.279E+02 0.000E+00 0.135E+03 -.724E-01 -.188E-10 0.308E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.96970 2.22526 4.07125 0.033878 0.005630 0.040360 12.02920 7.32574 4.07125 0.033878 -0.005630 0.040360 1.13698 7.03998 6.50463 0.035874 -0.016615 -0.001477 9.19648 2.51102 6.50463 0.035874 0.016615 -0.001477 1.40518 7.25616 10.67577 0.001832 0.002879 0.032597 9.46468 2.29484 10.67577 0.001832 -0.002879 0.032597 4.06797 2.36808 8.54152 0.000942 -0.036478 0.025881 12.12747 7.18292 8.54152 0.000942 0.036478 0.025881 6.74646 7.21487 5.05264 0.034037 -0.009727 0.026114 14.80596 2.33613 5.05264 0.034037 0.009727 0.026114 6.80370 7.23224 12.14467 0.030130 -0.018660 -0.032929 14.86320 2.31876 12.14467 0.030130 0.018660 -0.032929 11.90456 2.34877 8.38104 0.027884 -0.003760 -0.009486 3.84506 7.20223 8.38104 0.027884 0.003760 -0.009486 2.41806 9.16062 4.64949 -0.002112 0.057778 -0.027530 10.47756 0.39038 4.64949 -0.002112 -0.057778 -0.027530 2.80952 5.06815 12.23216 0.006593 -0.003965 0.032694 10.86902 4.48285 12.23216 0.006593 0.003965 0.032694 2.56816 4.77462 4.83052 0.064811 0.002315 -0.052355 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0.010595 0.021170 4.14706 1.12004 6.74638 0.037376 -0.052828 -0.010866 12.20656 8.43096 6.74638 0.037376 0.052828 -0.010866 4.37352 3.39692 10.26445 -0.069231 -0.014260 -0.027723 12.43302 6.15408 10.26445 -0.069231 0.014260 -0.027723 7.71639 5.95907 3.58046 0.027189 0.166758 -0.011932 15.77589 3.59193 3.58046 0.027189 -0.166758 -0.011932 7.57441 8.45310 13.75788 0.053027 -0.192069 -0.076769 15.63391 1.09790 13.75788 0.053027 0.192069 -0.076769 4.78201 6.99449 4.42548 0.079745 0.048132 -0.005992 12.84151 2.55651 4.42548 0.079745 -0.048132 -0.005992 4.80391 7.43465 12.68172 0.003286 0.033453 0.007459 12.86341 2.11635 12.68172 0.003286 -0.033453 0.007459 6.94831 9.03923 3.91149 -0.088923 0.062970 0.100228 15.00781 0.51177 3.91149 -0.088923 -0.062970 0.100228 6.66763 5.40192 13.17731 -0.018745 0.014008 -0.011473 14.72713 4.14908 13.17731 -0.018745 -0.014008 -0.011473 6.08985 8.42732 6.65928 -0.060881 -0.020095 0.011930 14.14935 1.12368 6.65928 -0.060881 0.020095 0.011930 6.30315 6.36561 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-0.009355 -0.059904 0.037006 15.01752 9.12512 4.22918 -0.009355 0.059904 0.037006 5.49201 6.53971 9.80995 0.016869 -0.006350 0.042610 13.55151 3.01129 9.80995 0.016869 0.006350 0.042610 5.40414 7.96835 7.23030 0.001904 -0.008627 -0.011291 13.46364 1.58265 7.23030 0.001904 0.008627 -0.011291 6.88079 5.75309 9.82634 0.003460 -0.037537 -0.004520 14.94029 3.79791 9.82634 0.003460 0.037537 -0.004520 6.81778 8.72460 7.27220 0.021809 0.043475 0.015641 14.87728 0.82640 7.27220 0.021809 -0.043475 0.015641 9.33600 6.05274 11.96829 -0.013039 0.005596 -0.012109 1.27650 3.49826 11.96829 -0.013039 -0.005596 -0.012109 9.19983 8.40809 5.37516 0.017745 -0.046255 0.042987 1.14033 1.14291 5.37516 0.017745 0.046255 0.042987 9.16906 7.22232 6.43084 0.084501 0.024665 0.111365 1.10956 2.32868 6.43084 0.084501 -0.024665 0.111365 9.44855 7.61392 11.80065 -0.041787 -0.005633 0.003899 1.38905 1.93708 11.80065 -0.041787 0.005633 0.003899 7.08760 5.28711 7.02404 0.034960 -0.004575 0.037675 15.14710 4.26389 7.02404 0.034960 0.004575 0.037675 7.19474 9.12324 10.25738 0.024942 -0.008771 -0.037423 15.25424 0.42776 10.25738 0.024942 0.008771 -0.037423 6.63747 4.61729 5.67592 -0.021248 -0.000209 -0.012728 14.69697 4.93371 5.67592 -0.021248 0.000209 -0.012728 6.67735 0.40728 11.49194 0.010444 0.013693 -0.016261 14.73685 9.14372 11.49194 0.010444 -0.013693 -0.016261 ----------------------------------------------------------------------------------- total drift: -0.044241 -0.000000 -0.189518 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.0588841235 eV energy without entropy= -648.0588841235 energy(sigma->0) = -648.05888412 d Force = 0.2550372E-02[ 0.132E-03, 0.497E-02] d Energy = 0.2598559E-02-0.482E-04 d Force =-0.1177499E+02[-0.118E+02,-0.118E+02] d Ewald =-0.1177499E+02-0.727E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6003618E-02 (-0.4825848E-01) number of electron 480.0000024 magnetization augmentation part 17.4874547 magnetization free energy = -0.640421907363E+03 energy without entropy= -0.640421907363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1016586E-02 (-0.1102339E-02) number of electron 480.0000024 magnetization augmentation part 17.4875941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8159 0.8159 free energy = -0.640422923948E+03 energy without entropy= -0.640422923948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4432008E-04 (-0.1578443E-04) number of electron 480.0000024 magnetization augmentation part 17.4875941 magnetization free energy = -0.640422879628E+03 energy without entropy= -0.640422879628E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 94939.49993 95992.83523************ 0.00000 0.00000 81.49204 Hartree102457.51733102770.88453-95432.49977 -0.00000 -0.00000 68.14107 E(xc) -2037.84512 -2032.84649 -2041.53141 0.00000 0.00000 0.26328 Local ************************195400.13497 0.00000 -0.00000 -151.25599 n-local 79.89306 82.95479 76.25214 0.00000 -0.00000 -0.90021 augment -43.32852 -56.25063 -33.97599 -0.00000 0.00000 0.14139 Kinetic 8299.27756 8081.22065 8468.20934 -0.00000 0.00000 0.96147 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.64771 -8.68892 -8.20654 0.00000 0.00000 0.00890 ------------------------------------------------------------------------------------- Total -10.76870 -13.60384 -3.77940 0.00000 0.00000 -1.14806 in kB -4.31036 -5.44518 -1.51277 0.00000 0.00000 -0.45953 external pressure = -3.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.142E+02 -.131E+02 0.116E+04 0.148E+02 0.138E+02 -.116E+04 -.491E+00 -.663E+00 -.215E+01 -.961E-02 -.426E-02 -.857E-02 -.142E+02 0.131E+02 0.116E+04 0.148E+02 -.138E+02 -.116E+04 -.491E+00 0.663E+00 -.215E+01 -.961E-02 0.426E-02 -.857E-02 -.156E+02 -.639E+01 0.500E+03 0.160E+02 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0.389E+01 0.344E-02 -.237E-02 -.160E-02 0.921E+01 -.692E+02 -.118E+03 -.986E+01 0.762E+02 0.121E+03 0.644E+00 -.701E+01 -.289E+01 0.687E-03 -.254E-03 0.130E-02 0.921E+01 0.692E+02 -.118E+03 -.986E+01 -.762E+02 0.121E+03 0.644E+00 0.701E+01 -.289E+01 0.687E-03 0.254E-03 0.130E-02 ----------------------------------------------------------------------------------------------- -.284E+02 -.902E-10 -.135E+03 -.551E-13 0.171E-12 0.627E-11 0.282E+02 0.000E+00 0.135E+03 0.165E+00 0.154E-10 0.348E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97022 2.22513 4.07280 0.034896 0.006271 0.038825 12.02972 7.32587 4.07280 0.034896 -0.006271 0.038825 1.13770 7.03938 6.50443 0.037857 -0.017299 -0.004166 9.19720 2.51162 6.50443 0.037857 0.017299 -0.004166 1.40534 7.25628 10.67615 0.003969 0.003545 0.032155 9.46484 2.29472 10.67615 0.003969 -0.003545 0.032155 4.06801 2.36677 8.54210 -0.001769 -0.031515 0.014837 12.12751 7.18423 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0.25193 9.46993 8.46060 -0.020179 -0.041985 -0.016783 8.31143 0.08107 8.46060 -0.020179 0.041985 -0.016783 0.16725 4.97597 8.67369 -0.007496 -0.015866 -0.025085 8.22675 4.57503 8.67369 -0.007496 0.015866 -0.025085 1.96849 2.44825 8.25994 0.047464 -0.010365 -0.063696 10.02799 7.10275 8.25994 0.047464 0.010365 -0.063696 6.13329 2.27342 8.29063 -0.028853 0.038031 0.013568 14.19279 7.27758 8.29063 -0.028853 -0.038031 0.013568 4.05559 4.13363 7.47791 0.015646 0.032337 0.015502 12.11509 5.41737 7.47791 0.015646 -0.032337 0.015502 3.95057 0.60126 9.57489 -0.058499 0.004370 0.009328 12.01007 8.94974 9.57489 -0.058499 -0.004370 0.009328 4.14726 1.11972 6.74691 0.019953 -0.057465 -0.016882 12.20676 8.43128 6.74691 0.019953 0.057465 -0.016882 4.37321 3.39577 10.26359 -0.077930 -0.002858 -0.020385 12.43271 6.15523 10.26359 -0.077930 0.002858 -0.020385 7.71746 5.95972 3.58091 0.005820 0.148567 -0.014466 15.77696 3.59128 3.58091 0.005820 -0.148567 -0.014466 7.57505 8.45263 13.75617 -0.013670 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0.030563 0.000404 6.81762 8.72546 7.27210 0.017431 0.040491 0.016269 14.87712 0.82554 7.27210 0.017431 -0.040491 0.016269 9.33572 6.05232 11.96781 -0.017373 0.016659 -0.015228 1.27622 3.49868 11.96781 -0.017373 -0.016659 -0.015228 9.19985 8.40716 5.37593 0.025424 -0.016344 0.029802 1.14035 1.14384 5.37593 0.025424 0.016344 0.029802 9.16918 7.22563 6.43380 0.079310 0.016363 0.112576 1.10968 2.32537 6.43380 0.079310 -0.016363 0.112576 9.44835 7.61411 11.80065 -0.044648 -0.011826 0.003950 1.38885 1.93689 11.80065 -0.044648 0.011826 0.003950 7.08795 5.28698 7.02483 0.026007 -0.008333 0.017734 15.14745 4.26402 7.02483 0.026007 0.008333 0.017734 7.19478 9.12280 10.25692 0.017515 -0.006780 -0.023487 15.25428 0.42820 10.25692 0.017515 0.006780 -0.023487 6.63668 4.61723 5.67569 -0.018766 -0.011326 -0.009486 14.69618 4.93377 5.67569 -0.018766 0.011326 -0.009486 6.67740 0.40788 11.49137 0.011198 0.015807 -0.016068 14.73690 9.14312 11.49137 0.011198 -0.015807 -0.016068 ----------------------------------------------------------------------------------- total drift: -0.090465 -0.000000 -0.201508 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.0668022095 eV energy without entropy= -648.0668022095 energy(sigma->0) = -648.06680221 d Force = 0.7882500E-02[ 0.721E-02, 0.856E-02] d Energy = 0.7918086E-02-0.356E-04 d Force =-0.1183360E+02[-0.118E+02,-0.118E+02] d Ewald =-0.1183360E+02 0.573E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007918 1 .order -0.007883 -0.008558 -0.007207 (g-gl).g = 0.385E-01 g.g = 0.386E-01 gl.gl = 0.417E-01 g(Force) = 0.386E-01 g(Stress)= 0.000E+00 ortho = 0.549E-03 gamma = 0.92370 trial = 0.21875 opt step = 0.87499 (harmonic = 1.38517) maximal distance =0.01326096 next E = -648.085981 (d E = -0.02710) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.3746330E-02 (-0.4340446E+00) number of electron 480.0000004 magnetization augmentation part 17.4882736 magnetization free energy = -0.640426670279E+03 energy without entropy= -0.640426670279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9203954E-02 (-0.1007023E-01) number of electron 480.0000004 magnetization augmentation part 17.4892022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8030 0.8030 free energy = -0.640435874233E+03 energy without entropy= -0.640435874233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4545116E-03 (-0.1418665E-03) number of electron 480.0000004 magnetization augmentation part 17.4887892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5275 1.0348 2.0201 free energy = -0.640435419721E+03 energy without entropy= -0.640435419721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1559352E-03 (-0.1867252E-03) number of electron 480.0000004 magnetization augmentation part 17.4881686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3035 2.1653 1.0347 0.7104 free energy = -0.640435263786E+03 energy without entropy= -0.640435263786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2667004E-04 (-0.3528059E-04) number of electron 480.0000004 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0.00000 0.00000 0.00000 0.00000 vdW -9.65042 -8.69363 -8.21378 0.00000 0.00000 0.00799 ------------------------------------------------------------------------------------- Total -10.27033 -13.41948 -4.02147 0.00000 0.00000 -1.03134 in kB -4.11088 -5.37138 -1.60966 0.00000 0.00000 -0.41281 external pressure = -3.70 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.004204 0.018545 -0.046890 7.19490 9.12148 10.25553 -0.008230 -0.000664 0.022593 15.25440 0.42952 10.25553 -0.008230 0.000664 0.022593 6.63431 4.61706 5.67502 -0.013668 -0.046196 -0.001832 14.69381 4.93394 5.67502 -0.013668 0.046196 -0.001832 6.67756 0.40966 11.48965 0.012577 0.020705 -0.016643 14.73706 9.14134 11.48965 0.012577 -0.020705 -0.016643 ----------------------------------------------------------------------------------- total drift: -0.174164 -0.000000 -0.120311 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.0817981977 eV energy without entropy= -648.0817981977 energy(sigma->0) = -648.08179820 d Force = 0.1496422E-01[ 0.831E-02, 0.216E-01] d Energy = 0.1499599E-01-0.318E-04 d Force =-0.3543913E+02[-0.354E+02,-0.355E+02] d Ewald =-0.3543919E+02 0.560E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5113166E-01 (-0.1750314E+01) number of electron 479.9999995 magnetization augmentation part 17.4902861 magnetization free energy = -0.640384132123E+03 energy without entropy= -0.640384132123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3849689E-01 (-0.4176608E-01) number of electron 479.9999995 magnetization augmentation part 17.4927628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7905 0.7905 free energy = -0.640422629013E+03 energy without entropy= -0.640422629013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1964575E-02 (-0.5634238E-03) number of electron 479.9999995 magnetization augmentation part 17.4910482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5370 1.0260 2.0480 free energy = -0.640420664438E+03 energy without entropy= -0.640420664438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.8172808E-03 (-0.8019166E-03) number of electron 479.9999995 magnetization augmentation part 17.4890523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 2.1280 1.0394 0.6902 free energy = -0.640419847158E+03 energy without entropy= -0.640419847158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8552524E-04 (-0.1511888E-03) number of electron 479.9999995 magnetization augmentation part 17.4893840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 2.3995 1.0188 1.0188 0.7845 free energy = -0.640419932683E+03 energy without entropy= -0.640419932683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4784619E-05 (-0.2658855E-04) number of electron 479.9999995 magnetization augmentation part 17.4893840 magnetization free energy = -0.640419937467E+03 energy without entropy= -0.640419937467E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 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----------------------------------------------------------------------------------- total drift: -0.043834 -0.000000 -0.118764 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.0718182682 eV energy without entropy= -648.0718182682 energy(sigma->0) = -648.07181827 d Force =-0.9730375E-02[-0.361E-01, 0.166E-01] d Energy =-0.9979930E-02 0.250E-03 d Force =-0.7059859E+02[-0.704E+02,-0.708E+02] d Ewald =-0.7059899E+02 0.395E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1171450E-03 (-0.8188452E+00) number of electron 479.9999997 magnetization augmentation part 17.4901604 magnetization free energy = -0.640419815538E+03 energy without entropy= -0.640419815538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1775609E-01 (-0.1932724E-01) number of electron 479.9999997 magnetization augmentation part 17.4899498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7850 0.7850 free energy = -0.640437571628E+03 energy without entropy= -0.640437571628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9643133E-03 (-0.2659790E-03) number of electron 479.9999997 magnetization augmentation part 17.4893255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5196 1.0319 2.0073 free energy = -0.640436607315E+03 energy without entropy= -0.640436607315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4005347E-03 (-0.3847623E-03) number of electron 479.9999997 magnetization augmentation part 17.4889396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2813 2.1250 1.0378 0.6812 free energy = -0.640436206780E+03 energy without entropy= -0.640436206780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3781462E-04 (-0.7111505E-04) number of electron 479.9999997 magnetization augmentation part 17.4889396 magnetization free energy = -0.640436244595E+03 energy without entropy= -0.640436244595E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1385 2 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6.75180 7.21379 5.05607 0.009337 0.004579 0.042269 14.81130 2.33721 5.05607 0.009337 -0.004579 0.042269 6.80783 7.23060 12.14068 -0.033100 0.024849 -0.013116 14.86733 2.32040 12.14068 -0.033100 -0.024849 -0.013116 11.90773 2.34719 8.37917 0.017335 0.000952 -0.007401 3.84823 7.20381 8.37917 0.017335 -0.000952 -0.007401 2.41454 9.16728 4.64449 0.008550 0.045747 -0.015105 10.47404 0.38372 4.64449 0.008550 -0.045747 -0.015105 2.81189 5.06971 12.23626 0.012641 -0.020872 0.013149 10.87139 4.48129 12.23626 0.012641 0.020872 0.013149 2.58167 4.77836 4.82381 0.049279 0.010056 -0.043952 10.64117 4.77264 4.82381 0.049279 -0.010056 -0.043952 2.48418 0.16528 12.26664 0.010881 0.018122 -0.014870 10.54368 9.38572 12.26664 0.010881 -0.018122 -0.014870 6.91779 2.82152 4.32540 -0.009149 0.003925 0.027759 14.97729 6.72948 4.32540 -0.009149 -0.003925 0.027759 6.70481 2.43769 12.07660 -0.005902 0.005874 -0.023567 14.76431 7.11331 12.07660 -0.005902 -0.005874 -0.023567 0.25114 9.46645 8.45653 -0.020392 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13.74783 -0.330665 -0.039565 0.083714 4.78975 6.99757 4.42455 0.071172 -0.056708 0.001329 12.84925 2.55343 4.42455 0.071172 0.056708 0.001329 4.80206 7.43907 12.68325 0.040393 0.025390 0.009266 12.86156 2.11193 12.68325 0.040393 -0.025390 0.009266 6.94901 9.04180 3.91064 0.074192 -0.123647 -0.141431 15.00851 0.50920 3.91064 0.074192 0.123647 -0.141431 6.66580 5.40467 13.17509 0.046916 0.002641 -0.065238 14.72530 4.14633 13.17509 0.046916 -0.002641 -0.065238 6.08746 8.42861 6.66101 -0.068565 -0.026640 0.002528 14.14696 1.12239 6.66101 -0.068565 0.026640 0.002528 6.30163 6.36804 10.33679 0.032102 -0.012434 -0.006031 14.36113 3.18296 10.33679 0.032102 0.012434 -0.006031 8.75513 7.54993 5.61129 -0.126588 -0.045130 0.080687 0.69563 2.00107 5.61129 -0.126588 0.045130 0.080687 8.81438 6.85343 11.69884 0.099369 -0.018436 0.011427 0.75488 2.69757 11.69884 0.099369 0.018436 0.011427 6.64265 5.47587 6.16157 0.011777 0.057705 0.088984 14.70215 4.07513 6.16157 0.011777 -0.057705 0.088984 6.74326 9.03945 11.12456 0.014419 -0.019662 -0.044360 14.80276 0.51155 11.12456 0.014419 0.019662 -0.044360 9.55253 6.30228 8.58583 -0.069896 -0.096394 -0.023418 1.49303 3.24872 8.58583 -0.069896 0.096394 -0.023418 9.51660 7.88837 8.58160 -0.079841 0.102074 0.048071 1.45710 1.66263 8.58160 -0.079841 -0.102074 0.048071 6.63865 3.08570 8.53144 0.031408 0.052683 0.005777 14.69815 6.46530 8.53144 0.031408 -0.052683 0.005777 6.69725 1.52207 8.58025 0.001992 -0.020063 -0.022055 14.75675 8.02893 8.58025 0.001992 0.020063 -0.022055 11.61958 5.24836 6.63626 0.018185 0.033157 -0.005572 3.56008 4.30264 6.63626 0.018185 -0.033157 -0.005572 11.62017 9.01198 10.49652 0.000285 0.051298 -0.019575 3.56067 0.53902 10.49652 0.000285 -0.051298 -0.019575 4.12096 5.01238 7.90921 0.016494 0.045375 0.056750 12.18046 4.53862 7.90921 0.016494 -0.045375 0.056750 3.93185 9.24172 9.19476 -0.039495 0.001618 0.076696 11.99135 0.30928 9.19476 -0.039495 -0.001618 0.076696 11.86310 5.58851 10.85580 0.014618 0.040102 -0.077904 3.80360 3.96249 10.85580 0.014618 -0.040102 -0.077904 11.48073 9.00787 6.39796 0.049046 -0.065426 -0.006603 3.42123 0.54313 6.39796 0.049046 0.065426 -0.006603 5.10615 3.06747 10.84711 0.073391 -0.054105 0.030530 13.16565 6.48353 10.84711 0.073391 0.054105 0.030530 4.93370 0.52328 6.72801 0.036017 0.035260 -0.010846 12.99320 9.02772 6.72801 0.036017 -0.035260 -0.010846 0.42374 0.81496 13.50775 0.270004 -0.050171 -0.063772 8.48324 8.73604 13.50775 0.270004 0.050171 -0.063772 0.58223 3.66518 3.92180 0.116182 0.072251 0.079506 8.64173 5.88582 3.92180 0.116182 -0.072251 0.079506 7.43515 5.02016 3.53966 -0.088429 0.022238 -0.033730 15.49465 4.53084 3.53966 -0.088429 -0.022238 -0.033730 7.10083 9.28448 13.92392 0.026950 -0.108487 -0.024324 15.16033 0.26652 13.92392 0.026950 0.108487 -0.024324 12.26991 3.34874 4.55864 0.047094 0.010964 0.000832 4.21041 6.20226 4.55864 0.047094 -0.010964 0.000832 12.28390 1.31699 12.61201 -0.009308 -0.013219 0.015672 4.22440 8.23401 12.61201 -0.009308 0.013219 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0.022372 0.011637 14.87631 0.82132 7.27158 -0.011947 -0.022372 0.011637 9.33433 6.05026 11.96542 -0.038620 0.071986 -0.031023 1.27483 3.50074 11.96542 -0.038620 -0.071986 -0.031023 9.19997 8.40261 5.37970 0.064549 0.134564 -0.039576 1.14047 1.14839 5.37970 0.064549 -0.134564 -0.039576 9.16979 7.24185 6.44831 0.046788 -0.017092 0.112204 1.11029 2.30915 6.44831 0.046788 0.017092 0.112204 9.44737 7.61502 11.80066 -0.059089 -0.040438 0.003853 1.38787 1.93598 11.80066 -0.059089 0.040438 0.003853 7.08967 5.28634 7.02867 -0.023155 -0.025277 -0.086314 15.14917 4.26466 7.02867 -0.023155 0.025277 -0.086314 7.19498 9.12064 10.25465 -0.023232 0.004031 0.048398 15.25448 0.43036 10.25465 -0.023232 -0.004031 0.048398 6.63282 4.61695 5.67460 -0.010394 -0.071227 0.000888 14.69232 4.93405 5.67460 -0.010394 0.071227 0.000888 6.67766 0.41079 11.48856 0.013028 0.024232 -0.017130 14.73716 9.14021 11.48856 0.013028 -0.024232 -0.017130 ----------------------------------------------------------------------------------- total drift: -0.170995 -0.000000 -0.079279 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.0844182230 eV energy without entropy= -648.0844182230 energy(sigma->0) = -648.08441822 d Force = 0.1236901E-01[ 0.374E-04, 0.247E-01] d Energy = 0.1259995E-01-0.231E-03 d Force = 0.4829577E+02[ 0.484E+02, 0.482E+02] d Ewald = 0.4829589E+02-0.125E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4914811E-02 (-0.5554845E-01) number of electron 479.9999998 magnetization augmentation part 17.4867021 magnetization free energy = -0.640441121591E+03 energy without entropy= -0.640441121591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1173542E-02 (-0.1304769E-02) number of electron 479.9999998 magnetization augmentation part 17.4870219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7537 0.7537 free energy = -0.640442295133E+03 energy without entropy= -0.640442295133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.8005473E-04 (-0.2060430E-04) number of electron 479.9999998 magnetization augmentation part 17.4870219 magnetization free energy = -0.640442215078E+03 energy without entropy= -0.640442215078E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1377 2 -40.1377 3 -39.5667 4 -39.5667 5 -39.0407 6 -39.0407 7 -42.9837 8 -42.9837 9 -43.7488 10 -43.7488 11 -42.7332 12 -42.7332 13 -97.6591 14 -97.6591 15 -97.7748 16 -97.7748 17 -96.5863 18 -96.5863 19 -97.5269 20 -97.5269 21 -96.8122 22 -96.8122 23 -97.4790 24 -97.4790 25 -96.6750 26 -96.6750 27 -97.8995 28 -97.8995 29 -97.8120 30 -97.8120 31 -79.6063 32 -79.6063 33 -79.2554 34 -79.2554 35 -79.0541 36 -79.0541 37 -78.8548 38 -78.8548 39 -79.6861 40 -79.6861 41 -78.4084 42 -78.4084 43 -79.6161 44 -79.6161 45 -79.1484 46 -79.1484 47 -79.4577 48 -79.4577 49 -78.6888 50 -78.6888 51 -80.1923 52 -80.1923 53 -78.8985 54 -78.8985 55 -79.7392 56 -79.7392 57 -78.8303 58 -78.8303 59 -79.6587 60 -79.6587 61 -78.6236 62 -78.6236 63 -79.3900 64 -79.3900 65 -78.6297 66 -78.6297 67 -42.9118 68 -42.9118 69 -42.8995 70 -42.8995 71 -42.7772 72 -42.7772 73 -42.8360 74 -42.8360 75 -42.4440 76 -42.4440 77 -41.9963 78 -41.9963 79 -42.6288 80 -42.6288 81 -42.4506 82 -42.4506 83 -41.5138 84 -41.5138 85 -43.1258 86 -43.1258 87 -41.6732 88 -41.6732 89 -43.2456 90 -43.2456 91 -42.6449 92 -42.6449 93 -43.1311 94 -43.1311 95 -43.0854 96 -43.0854 97 -43.0015 98 -43.0015 99 -42.7221 100 -42.7221 101 -42.1861 102 -42.1861 103 -41.9142 104 -41.9142 105 -42.9457 106 -42.9457 107 -42.8556 108 -42.8556 109 -44.0572 110 -44.0572 111 -42.0585 112 -42.0585 113 -43.5177 114 -43.5177 115 -42.4554 116 -42.4554 117 -42.7988 118 -42.7988 119 -42.3351 120 -42.3351 121 -42.9393 122 -42.9393 123 -41.9360 124 -41.9360 125 -43.0227 126 -43.0227 127 -43.1837 128 -43.1837 129 -41.9493 130 -41.9493 131 -42.7583 132 -42.7583 133 -42.3153 134 -42.3153 135 -42.8847 136 -42.8847 137 -41.9314 138 -41.9314 E-fermi : -3.8498 XC(G=0): -3.6557 alpha+bet : -2.6498 Fermi energy: -3.8498251254 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8552 2.00000 2 -32.8552 2.00000 3 -32.2841 2.00000 4 -32.2841 2.00000 5 -31.7601 2.00000 6 -31.7601 2.00000 7 -24.8070 2.00000 8 -24.8065 2.00000 9 -24.4734 2.00000 10 -24.4394 2.00000 11 -24.4196 2.00000 12 -24.3726 2.00000 13 -24.2598 2.00000 14 -24.2571 2.00000 15 -24.1940 2.00000 16 -24.1729 2.00000 17 -24.1020 2.00000 18 -24.0980 2.00000 19 -24.0283 2.00000 20 -24.0265 2.00000 21 -23.9561 2.00000 22 -23.9559 2.00000 23 -23.9197 2.00000 24 -23.9193 2.00000 25 -23.8516 2.00000 26 -23.8515 2.00000 27 -23.6724 2.00000 28 -23.6722 2.00000 29 -23.5769 2.00000 30 -23.5766 2.00000 31 -23.4511 2.00000 32 -23.4509 2.00000 33 -23.4155 2.00000 34 -23.4153 2.00000 35 -23.2451 2.00000 36 -23.2450 2.00000 37 -23.2040 2.00000 38 -23.2019 2.00000 39 -23.1514 2.00000 40 -23.1497 2.00000 41 -22.9331 2.00000 42 -22.9328 2.00000 43 -17.5281 2.00000 44 -17.5255 2.00000 45 -17.4469 2.00000 46 -17.4414 2.00000 47 -17.3904 2.00000 48 -17.3898 2.00000 49 -17.2317 2.00000 50 -17.2256 2.00000 51 -17.1759 2.00000 52 -17.1700 2.00000 53 -17.0617 2.00000 54 -17.0496 2.00000 55 -16.3889 2.00000 56 -16.3885 2.00000 57 -16.3762 2.00000 58 -16.3761 2.00000 59 -16.2597 2.00000 60 -16.2554 2.00000 61 -16.2516 2.00000 62 -16.2498 2.00000 63 -16.2213 2.00000 64 -16.2185 2.00000 65 -16.1971 2.00000 66 -16.1928 2.00000 67 -15.7625 2.00000 68 -15.7585 2.00000 69 -15.7427 2.00000 70 -15.7419 2.00000 71 -15.7260 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2.00000 171 -6.0564 2.00000 172 -6.0542 2.00000 173 -5.9890 2.00000 174 -5.8905 2.00000 175 -5.8753 2.00000 176 -5.8445 2.00000 177 -5.8228 2.00000 178 -5.8111 2.00000 179 -5.7867 2.00000 180 -5.7059 2.00000 181 -5.7051 2.00000 182 -5.6844 2.00000 183 -5.6698 2.00000 184 -5.6551 2.00000 185 -5.6424 2.00000 186 -5.6373 2.00000 187 -5.6074 2.00000 188 -5.5966 2.00000 189 -5.5964 2.00000 190 -5.5586 2.00000 191 -5.5504 2.00000 192 -5.5352 2.00000 193 -5.5330 2.00000 194 -5.5157 2.00000 195 -5.4795 2.00000 196 -5.4716 2.00000 197 -5.4457 2.00000 198 -5.4440 2.00000 199 -5.4361 2.00000 200 -5.4228 2.00000 201 -5.4213 2.00000 202 -5.3961 2.00000 203 -5.3802 2.00000 204 -5.3619 2.00000 205 -5.3610 2.00000 206 -5.3502 2.00000 207 -5.3414 2.00000 208 -5.3138 2.00000 209 -5.2886 2.00000 210 -5.2864 2.00000 211 -5.2627 2.00000 212 -5.2582 2.00000 213 -5.2573 2.00000 214 -5.2390 2.00000 215 -5.2177 2.00000 216 -5.1844 2.00000 217 -5.1707 2.00000 218 -5.1619 2.00000 219 -5.1566 2.00000 220 -5.1499 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----------------------------------------------------------------------------------------------- -.306E+02 -.473E-10 -.135E+03 0.105E-12 -.995E-13 -.406E-11 0.301E+02 0.000E+00 0.135E+03 0.397E+00 -.152E-11 0.188E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97346 2.22444 4.08197 0.041138 0.006777 0.028922 12.03296 7.32656 4.08197 0.041138 -0.006777 0.028922 1.14213 7.03582 6.50319 0.031487 -0.009404 -0.014380 9.20163 2.51518 6.50319 0.031487 0.009404 -0.014380 1.40632 7.25700 10.67853 0.006566 0.005203 0.020168 9.46582 2.29400 10.67853 0.006566 -0.005203 0.020168 4.06822 2.35909 8.54523 -0.012242 -0.000770 -0.050442 12.12772 7.19191 8.54523 -0.012242 0.000770 -0.050442 6.75271 7.21364 5.05685 0.004422 0.004396 0.043840 14.81221 2.33736 5.05685 0.004422 -0.004396 0.043840 6.80831 7.23048 12.13997 -0.037192 0.030690 -0.009276 14.86781 2.32052 12.13997 -0.037192 -0.030690 -0.009276 11.90833 2.34694 8.37883 0.014216 0.002025 -0.005545 3.84883 7.20406 8.37883 0.014216 -0.002025 -0.005545 2.41403 9.16860 4.64361 0.008330 0.042378 -0.013700 10.47353 0.38240 4.64361 0.008330 -0.042378 -0.013700 2.81234 5.06984 12.23699 0.012164 -0.019173 0.012378 10.87184 4.48116 12.23699 0.012164 0.019173 0.012378 2.58410 4.77902 4.82250 0.042126 0.008467 -0.042748 10.64360 4.77198 4.82250 0.042126 -0.008467 -0.042748 2.48408 0.16554 12.26628 0.009497 0.018581 -0.011001 10.54358 9.38546 12.26628 0.009497 -0.018581 -0.011001 6.91753 2.82199 4.32593 -0.008136 0.004815 0.027901 14.97703 6.72901 4.32593 -0.008136 -0.004815 0.027901 6.70461 2.43743 12.07593 -0.007160 0.007100 -0.022857 14.76411 7.11357 12.07593 -0.007160 -0.007100 -0.022857 0.25087 9.46553 8.45572 -0.020632 -0.042151 -0.004909 8.31037 0.08547 8.45572 -0.020632 0.042151 -0.004909 0.16614 4.97427 8.67122 0.000862 -0.015337 -0.009940 8.22564 4.57673 8.67122 0.000862 0.015337 -0.009940 1.96430 2.44473 8.25304 0.084813 -0.029665 -0.064000 10.02380 7.10627 8.25304 0.084813 0.029665 -0.064000 6.13065 2.27546 8.29297 0.013083 -0.021377 0.016131 14.19015 7.27554 8.29297 0.013083 0.021377 0.016131 4.05734 4.13137 7.47764 -0.030448 -0.003034 -0.033722 12.11684 5.41963 7.47764 -0.030448 0.003034 -0.033722 3.94023 0.59854 9.57704 -0.021943 0.083274 -0.043126 11.99973 8.95246 9.57704 -0.021943 -0.083274 -0.043126 4.14800 1.11749 6.74972 -0.048812 -0.042317 -0.033368 12.20750 8.43351 6.74972 -0.048812 0.042317 -0.033368 4.37078 3.38943 10.25879 -0.063991 0.036672 0.041909 12.43028 6.16157 10.25879 -0.063991 -0.036672 0.041909 7.72315 5.96397 3.58343 -0.070112 0.048918 -0.002480 15.78265 3.58703 3.58343 -0.070112 -0.048918 -0.002480 7.57696 8.45009 13.74670 -0.206265 0.036883 0.060661 15.63646 1.10091 13.74670 -0.206265 -0.036883 0.060661 4.79139 6.99774 4.42441 0.062555 -0.041367 -0.000690 12.85089 2.55326 4.42441 0.062555 0.041367 -0.000690 4.80199 7.43992 12.68355 0.025980 0.017046 0.005059 12.86149 2.11108 12.68355 0.025980 -0.017046 0.005059 6.94953 9.04151 3.90970 0.040418 -0.104102 -0.087889 15.00903 0.50949 3.90970 0.040418 0.104102 -0.087889 6.66577 5.40513 13.17437 0.033108 0.008784 -0.048291 14.72527 4.14587 13.17437 0.033108 -0.008784 -0.048291 6.08670 8.42866 6.66130 -0.048581 -0.012645 0.000116 14.14620 1.12234 6.66130 -0.048581 0.012645 0.000116 6.30157 6.36836 10.33691 0.026672 -0.008655 -0.005775 14.36107 3.18264 10.33691 0.026672 0.008655 -0.005775 8.75308 7.55083 5.61434 -0.072290 -0.027075 0.086869 0.69358 2.00017 5.61434 -0.072290 0.027075 0.086869 8.81473 6.85334 11.69856 0.068074 -0.011458 0.000199 0.75523 2.69766 11.69856 0.068074 0.011458 0.000199 6.64148 5.47534 6.16287 0.007591 0.043858 0.057858 14.70098 4.07566 6.16287 0.007591 -0.043858 0.057858 6.74290 9.03977 11.12411 0.010571 -0.013178 -0.040515 14.80240 0.51123 11.12411 0.010571 0.013178 -0.040515 9.55192 6.30225 8.58429 -0.051784 -0.074680 -0.034334 1.49242 3.24875 8.58429 -0.051784 0.074680 -0.034334 9.51553 7.88870 8.58216 -0.060015 0.080931 0.035823 1.45603 1.66230 8.58216 -0.060015 -0.080931 0.035823 6.63950 3.08547 8.53151 0.022760 0.051321 0.003091 14.69900 6.46553 8.53151 0.022760 -0.051321 0.003091 6.69745 1.52234 8.57953 0.000229 -0.024754 -0.022455 14.75695 8.02866 8.57953 0.000229 0.024754 -0.022455 11.62004 5.24749 6.63644 0.011732 0.040266 -0.018544 3.56054 4.30351 6.63644 0.011732 -0.040266 -0.018544 11.61995 9.01006 10.49772 0.002457 0.066667 -0.034292 3.56045 0.54094 10.49772 0.002457 -0.066667 -0.034292 4.12053 5.01228 7.90867 0.020736 0.038995 0.062221 12.18003 4.53872 7.90867 0.020736 -0.038995 0.062221 3.93178 9.24162 9.19413 -0.044885 0.015364 0.096998 11.99128 0.30938 9.19413 -0.044885 -0.015364 0.096998 11.86376 5.58906 10.85453 -0.011961 0.017000 -0.055357 3.80426 3.96194 10.85453 -0.011961 -0.017000 -0.055357 11.48125 9.00757 6.39751 0.018827 -0.047005 -0.016806 3.42175 0.54343 6.39751 0.018827 0.047005 -0.016806 5.10600 3.06712 10.84696 0.057646 -0.047945 0.015612 13.16550 6.48388 10.84696 0.057646 0.047945 0.015612 4.93299 0.52226 6.72757 0.045023 0.032600 -0.008652 12.99249 9.02874 6.72757 0.045023 -0.032600 -0.008652 0.42486 0.81414 13.50739 0.179856 -0.011375 -0.041420 8.48436 8.73686 13.50739 0.179856 0.011375 -0.041420 0.58298 3.66676 3.92355 0.078502 0.064727 0.063818 8.64248 5.88424 3.92355 0.078502 -0.064727 0.063818 7.43401 5.02102 3.54054 -0.083079 0.046308 -0.035793 15.49351 4.52998 3.54054 -0.083079 -0.046308 -0.035793 7.10208 9.28454 13.92312 -0.006368 -0.074711 -0.014739 15.16158 0.26646 13.92312 -0.006368 0.074711 -0.014739 12.27095 3.34824 4.55822 0.047345 0.015468 0.001559 4.21145 6.20276 4.55822 0.047345 -0.015468 0.001559 12.28382 1.31593 12.61272 -0.005220 -0.005133 0.014944 4.22432 8.23507 12.61272 -0.005220 0.005133 0.014944 4.19558 6.65670 12.57504 -0.016214 0.030594 0.004388 12.25508 2.89430 12.57504 -0.016214 -0.030594 0.004388 4.15107 7.74706 4.40832 0.026061 0.069676 -0.022975 12.21057 1.80394 4.40832 0.026061 -0.069676 -0.022975 5.88700 5.31433 13.74928 -0.021813 0.021328 0.004842 13.94650 4.23667 13.74928 -0.021813 -0.021328 0.004842 7.55877 9.04025 3.14802 -0.084556 0.018855 0.123205 15.61827 0.51075 3.14802 -0.084556 -0.018855 0.123205 6.77867 4.50513 12.76760 0.015195 -0.001662 0.004791 14.83817 5.04587 12.76760 0.015195 0.001662 0.004791 6.95831 0.42207 4.23835 0.048113 0.011378 -0.018049 15.01781 9.12893 4.23835 0.048113 -0.011378 -0.018049 5.48998 6.54052 9.81337 -0.026412 0.006237 0.008149 13.54948 3.01048 9.81337 -0.026412 -0.006237 0.008149 5.40193 7.96473 7.23017 0.029028 0.010548 0.001054 13.46143 1.58627 7.23017 0.029028 -0.010548 0.001054 6.87739 5.75084 9.82842 -0.034000 0.005449 0.021861 14.93689 3.80016 9.82842 -0.034000 -0.005449 0.021861 6.81659 8.73062 7.27155 -0.026185 0.015086 0.003653 14.87609 0.82038 7.27155 -0.026185 -0.015086 0.003653 9.33384 6.05027 11.96479 -0.023608 0.055826 -0.023728 1.27434 3.50073 11.96479 -0.023608 -0.055826 -0.023728 9.20036 8.40249 5.38020 0.044594 0.108693 -0.040388 1.14086 1.14851 5.38020 0.044594 -0.108693 -0.040388 9.17017 7.24487 6.45173 0.030211 -0.018763 0.091934 1.11067 2.30613 6.45173 0.030211 0.018763 0.091934 9.44684 7.61497 11.80069 -0.043459 -0.028935 0.006428 1.38734 1.93603 11.80069 -0.043459 0.028935 0.006428 7.08987 5.28608 7.02892 -0.018163 -0.031420 -0.076884 15.14937 4.26492 7.02892 -0.018163 0.031420 -0.076884 7.19488 9.12025 10.25449 -0.021441 0.006585 0.043212 15.25438 0.43075 10.25449 -0.021441 -0.006585 0.043212 6.63202 4.61650 5.67439 -0.008377 -0.048657 0.019090 14.69152 4.93450 5.67439 -0.008377 0.048657 0.019090 6.67778 0.41149 11.48792 0.013353 0.015949 -0.019614 14.73728 9.13951 11.48792 0.013353 -0.015949 -0.019614 ----------------------------------------------------------------------------------- total drift: -0.111702 -0.000000 -0.093272 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.0909530110 eV energy without entropy= -648.0909530110 energy(sigma->0) = -648.09095301 d Force = 0.6527535E-02[ 0.543E-02, 0.763E-02] d Energy = 0.6534788E-02-0.725E-05 d Force =-0.1020661E+02[-0.102E+02,-0.102E+02] d Ewald =-0.1020661E+02-0.110E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006535 1 .order -0.006528 -0.007626 -0.005429 (g-gl).g = 0.679E-01 g.g = 0.654E-01 gl.gl = 0.386E-01 g(Force) = 0.654E-01 g(Stress)= 0.000E+00 ortho =-0.417E-04 gamma = 1.75863 trial = 0.11680 opt step = 0.40553 (harmonic = 0.40553) maximal distance =0.01186295 next E = -648.097656 (d E = -0.01324) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.9172264E-03 (-0.3364002E+00) number of electron 480.0000006 magnetization augmentation part 17.4810473 magnetization free energy = -0.640441377906E+03 energy without entropy= -0.640441377906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7079324E-02 (-0.8019231E-02) number of electron 480.0000006 magnetization augmentation part 17.4820121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8005 0.8005 free energy = -0.640448457231E+03 energy without entropy= -0.640448457231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4160036E-03 (-0.1372982E-03) number of electron 480.0000006 magnetization augmentation part 17.4818957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3944 1.0930 1.6958 free energy = -0.640448041227E+03 energy without entropy= -0.640448041227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1792886E-03 (-0.1160307E-03) number of electron 480.0000006 magnetization augmentation part 17.4809565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3309 2.1460 1.0501 0.7966 free energy = -0.640447861938E+03 energy without entropy= -0.640447861938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2810254E-04 (-0.2452992E-04) number of electron 480.0000006 magnetization augmentation part 17.4809565 magnetization free energy = -0.640447890041E+03 energy without entropy= -0.640447890041E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1306 2 -40.1306 3 -39.5718 4 -39.5718 5 -39.0460 6 -39.0460 7 -42.9846 8 -42.9846 9 -43.7362 10 -43.7362 11 -42.7331 12 -42.7331 13 -97.6629 14 -97.6629 15 -97.7753 16 -97.7753 17 -96.5827 18 -96.5827 19 -97.5299 20 -97.5299 21 -96.8229 22 -96.8229 23 -97.4825 24 -97.4825 25 -96.6844 26 -96.6844 27 -97.9036 28 -97.9036 29 -97.8190 30 -97.8190 31 -79.6087 32 -79.6087 33 -79.2567 34 -79.2567 35 -79.0522 36 -79.0522 37 -78.8565 38 -78.8565 39 -79.6934 40 -79.6934 41 -78.4200 42 -78.4200 43 -79.6143 44 -79.6143 45 -79.1488 46 -79.1488 47 -79.4528 48 -79.4528 49 -78.6836 50 -78.6836 51 -80.1838 52 -80.1838 53 -78.9058 54 -78.9058 55 -79.7325 56 -79.7325 57 -78.8392 58 -78.8392 59 -79.6471 60 -79.6471 61 -78.6358 62 -78.6358 63 -79.3791 64 -79.3791 65 -78.6311 66 -78.6311 67 -42.8950 68 -42.8950 69 -42.8814 70 -42.8814 71 -42.7729 72 -42.7729 73 -42.8366 74 -42.8366 75 -42.4511 76 -42.4511 77 -41.9915 78 -41.9915 79 -42.6256 80 -42.6256 81 -42.4436 82 -42.4436 83 -41.5582 84 -41.5582 85 -43.1567 86 -43.1567 87 -41.6666 88 -41.6666 89 -43.2533 90 -43.2533 91 -42.5847 92 -42.5847 93 -43.1002 94 -43.1002 95 -43.0715 96 -43.0715 97 -43.0276 98 -43.0276 99 -42.7182 100 -42.7182 101 -42.1778 102 -42.1778 103 -41.9043 104 -41.9043 105 -42.9394 106 -42.9394 107 -42.8510 108 -42.8510 109 -44.0710 110 -44.0710 111 -42.0731 112 -42.0731 113 -43.4964 114 -43.4964 115 -42.4611 116 -42.4611 117 -42.8026 118 -42.8026 119 -42.3484 120 -42.3484 121 -42.9237 122 -42.9237 123 -41.9629 124 -41.9629 125 -42.9915 126 -42.9915 127 -43.1462 128 -43.1462 129 -41.9732 130 -41.9732 131 -42.7573 132 -42.7573 133 -42.3233 134 -42.3233 135 -42.8585 136 -42.8585 137 -41.9248 138 -41.9248 E-fermi : -3.8504 XC(G=0): -3.6568 alpha+bet : -2.6498 Fermi energy: -3.8504112716 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8488 2.00000 2 -32.8488 2.00000 3 -32.2890 2.00000 4 -32.2890 2.00000 5 -31.7653 2.00000 6 -31.7653 2.00000 7 -24.7973 2.00000 8 -24.7968 2.00000 9 -24.4756 2.00000 10 -24.4507 2.00000 11 -24.4026 2.00000 12 -24.3639 2.00000 13 -24.2455 2.00000 14 -24.2440 2.00000 15 -24.1906 2.00000 16 -24.1717 2.00000 17 -24.0833 2.00000 18 -24.0814 2.00000 19 -24.0212 2.00000 20 -24.0190 2.00000 21 -23.9476 2.00000 22 -23.9475 2.00000 23 -23.9164 2.00000 24 -23.9160 2.00000 25 -23.8430 2.00000 26 -23.8428 2.00000 27 -23.6743 2.00000 28 -23.6741 2.00000 29 -23.5817 2.00000 30 -23.5814 2.00000 31 -23.4586 2.00000 32 -23.4584 2.00000 33 -23.4078 2.00000 34 -23.4075 2.00000 35 -23.2429 2.00000 36 -23.2427 2.00000 37 -23.2056 2.00000 38 -23.2026 2.00000 39 -23.1666 2.00000 40 -23.1641 2.00000 41 -22.9506 2.00000 42 -22.9503 2.00000 43 -17.5323 2.00000 44 -17.5298 2.00000 45 -17.4523 2.00000 46 -17.4469 2.00000 47 -17.3913 2.00000 48 -17.3909 2.00000 49 -17.2362 2.00000 50 -17.2301 2.00000 51 -17.1786 2.00000 52 -17.1727 2.00000 53 -17.0647 2.00000 54 -17.0526 2.00000 55 -16.3878 2.00000 56 -16.3876 2.00000 57 -16.3830 2.00000 58 -16.3827 2.00000 59 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0.886E+01 -.691E+02 -.118E+03 -.947E+01 0.761E+02 0.121E+03 0.613E+00 -.699E+01 -.286E+01 0.716E-04 0.129E-02 0.375E-03 0.886E+01 0.691E+02 -.118E+03 -.947E+01 -.761E+02 0.121E+03 0.613E+00 0.699E+01 -.286E+01 0.716E-04 -.129E-02 0.375E-03 ----------------------------------------------------------------------------------------------- -.314E+02 -.104E-09 -.134E+03 0.460E-12 -.568E-13 0.341E-12 0.313E+02 0.000E+00 0.134E+03 -.219E-01 0.125E-10 0.218E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97524 2.22426 4.08600 0.041246 0.009960 0.020776 12.03474 7.32674 4.08600 0.041246 -0.009960 0.020776 1.14429 7.03426 6.50252 0.034304 -0.008073 -0.018206 9.20379 2.51674 6.50252 0.034304 0.008073 -0.018206 1.40678 7.25736 10.67974 0.008633 0.002283 0.014626 9.46628 2.29364 10.67974 0.008633 -0.002283 0.014626 4.06817 2.35594 8.54594 -0.016789 0.016479 -0.070805 12.12767 7.19506 8.54594 -0.016789 -0.016479 -0.070805 6.75494 7.21328 5.05879 -0.004755 0.010158 0.045579 14.81444 2.33772 5.05879 -0.004755 -0.010158 0.045579 6.80947 7.23018 12.13821 -0.053028 0.045110 -0.002235 14.86897 2.32082 12.13821 -0.053028 -0.045110 -0.002235 11.90982 2.34633 8.37800 0.007207 0.005226 -0.000716 3.85032 7.20467 8.37800 0.007207 -0.005226 -0.000716 2.41276 9.17186 4.64144 0.007707 0.037282 -0.011533 10.47226 0.37914 4.64144 0.007707 -0.037282 -0.011533 2.81344 5.07016 12.23879 0.013011 -0.015443 0.010930 10.87294 4.48084 12.23879 0.013011 0.015443 0.010930 2.59011 4.78063 4.81924 0.029677 0.009792 -0.042215 10.64961 4.77037 4.81924 0.029677 -0.009792 -0.042215 2.48382 0.16619 12.26540 0.003628 0.022088 -0.001112 10.54332 9.38481 12.26540 0.003628 -0.022088 -0.001112 6.91690 2.82318 4.32726 -0.003350 0.008891 0.030203 14.97640 6.72782 4.32726 -0.003350 -0.008891 0.030203 6.70413 2.43679 12.07428 -0.010543 0.011629 -0.023344 14.76363 7.11421 12.07428 -0.010543 -0.011629 -0.023344 0.25022 9.46326 8.45369 -0.019952 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0.113497 -0.029296 -0.008545 4.79543 6.99816 4.42407 0.026372 -0.001917 -0.003246 12.85493 2.55284 4.42407 0.026372 0.001917 -0.003246 4.80182 7.44202 12.68428 0.001119 0.003045 0.004325 12.86132 2.10898 12.68428 0.001119 -0.003045 0.004325 6.95084 9.04081 3.90740 -0.037951 -0.045395 0.053363 15.01034 0.51019 3.90740 -0.037951 0.045395 0.053363 6.66570 5.40625 13.17259 -0.001451 0.008877 -0.004777 14.72520 4.14475 13.17259 -0.001451 -0.008877 -0.004777 6.08480 8.42879 6.66201 0.011624 0.029169 -0.009066 14.14430 1.12221 6.66201 0.011624 -0.029169 -0.009066 6.30141 6.36915 10.33722 0.013556 -0.004932 -0.008311 14.36091 3.18185 10.33722 0.013556 0.004932 -0.008311 8.74800 7.55304 5.62186 0.045574 0.044755 0.121932 0.68850 1.99796 5.62186 0.045574 -0.044755 0.121932 8.81559 6.85312 11.69787 -0.008809 0.000301 -0.022026 0.75609 2.69788 11.69787 -0.008809 -0.000301 -0.022026 6.63859 5.47402 6.16609 -0.000499 0.011022 -0.031216 14.69809 4.07698 6.16609 -0.000499 -0.011022 -0.031216 6.74201 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8.73293 7.27146 -0.062603 -0.004073 -0.018748 14.87554 0.81807 7.27146 -0.062603 0.004073 -0.018748 9.33265 6.05029 11.96323 0.014667 0.014820 -0.006527 1.27315 3.50071 11.96323 0.014667 -0.014820 -0.006527 9.20132 8.40221 5.38143 -0.006861 0.046911 -0.038291 1.14182 1.14879 5.38143 -0.006861 -0.046911 -0.038291 9.17112 7.25232 6.46017 -0.012335 -0.018500 0.046756 1.11162 2.29868 6.46017 -0.012335 0.018500 0.046756 9.44555 7.61484 11.80074 -0.006445 -0.002440 0.012066 1.38605 1.93616 11.80074 -0.006445 0.002440 0.012066 7.09036 5.28542 7.02954 -0.005926 -0.046840 -0.050842 15.14986 4.26558 7.02954 -0.005926 0.046840 -0.050842 7.19465 9.11929 10.25408 -0.015997 0.013948 0.026935 15.25415 0.43171 10.25408 -0.015997 -0.013948 0.026935 6.63004 4.61538 5.67388 -0.006235 0.004202 0.064743 14.68954 4.93562 5.67388 -0.006235 -0.004202 0.064743 6.67808 0.41321 11.48635 0.014179 -0.005403 -0.027147 14.73758 9.13779 11.48635 0.014179 0.005403 -0.027147 ----------------------------------------------------------------------------------- total drift: -0.080170 -0.000000 -0.087317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.0980522141 eV energy without entropy= -648.0980522141 energy(sigma->0) = -648.09805221 d Force = 0.7161533E-02[ 0.902E-03, 0.134E-01] d Energy = 0.7099203E-02 0.623E-04 d Force =-0.2519552E+02[-0.252E+02,-0.252E+02] d Ewald =-0.2519548E+02-0.387E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3527540E-02 (-0.2098061E-01) number of electron 480.0000009 magnetization augmentation part 17.4818936 magnetization free energy = -0.640451389479E+03 energy without entropy= -0.640451389479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4843031E-03 (-0.5374537E-03) number of electron 480.0000009 magnetization augmentation part 17.4820738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8220 0.8220 free energy = -0.640451873782E+03 energy without entropy= -0.640451873782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) : 0.1654001E-04 (-0.7284464E-05) number of electron 480.0000009 magnetization augmentation part 17.4820738 magnetization free energy = -0.640451857242E+03 energy without entropy= -0.640451857242E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1294 2 -40.1294 3 -39.5727 4 -39.5727 5 -39.0473 6 -39.0473 7 -42.9850 8 -42.9850 9 -43.7342 10 -43.7342 11 -42.7343 12 -42.7343 13 -97.6637 14 -97.6637 15 -97.7762 16 -97.7762 17 -96.5831 18 -96.5831 19 -97.5303 20 -97.5303 21 -96.8244 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----------------------------------------------------------------------------------------------- -.315E+02 -.877E-11 -.134E+03 -.108E-12 -.142E-12 -.611E-12 0.315E+02 0.000E+00 0.134E+03 -.595E-01 -.255E-10 0.220E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.97592 2.22431 4.08695 0.042880 0.010025 0.022269 12.03542 7.32669 4.08695 0.042880 -0.010025 0.022269 1.14499 7.03390 6.50224 0.034153 -0.007672 -0.018288 9.20449 2.51710 6.50224 0.034153 0.007672 -0.018288 1.40694 7.25745 10.68009 0.008029 0.001483 0.014555 9.46644 2.29355 10.68009 0.008029 -0.001483 0.014555 4.06802 2.35547 8.54548 -0.015257 0.022352 -0.069916 12.12752 7.19553 8.54548 -0.015257 -0.022352 -0.069916 6.75533 7.21329 5.05955 -0.003508 0.010115 0.043650 14.81483 2.33771 5.05955 -0.003508 -0.010115 0.043650 6.80925 7.23050 12.13786 -0.051084 0.043835 -0.000549 14.86875 2.32050 12.13786 -0.051084 -0.043835 -0.000549 11.91017 2.34626 8.37783 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-0.023667 5.88458 5.31665 13.74564 0.011970 0.025142 -0.021331 13.94408 4.23435 13.74564 0.011970 -0.025142 -0.021331 7.55889 9.03834 3.14797 -0.010620 0.033647 0.036148 15.61839 0.51266 3.14797 -0.010620 -0.033647 0.036148 6.78014 4.50584 12.76829 0.014311 -0.008402 -0.002568 14.83964 5.04516 12.76829 0.014311 0.008402 -0.002568 6.95957 0.42056 4.24151 0.059654 -0.058431 -0.064105 15.01907 9.13044 4.24151 0.059654 0.058431 -0.064105 5.48858 6.54100 9.81494 -0.013534 0.003894 0.011809 13.54808 3.01000 9.81494 -0.013534 -0.003894 0.011809 5.40164 7.96347 7.23022 0.009092 -0.000072 0.024870 13.46114 1.58753 7.23022 0.009092 0.000072 0.024870 6.87526 5.75004 9.82974 -0.019857 -0.009314 0.005215 14.93476 3.80096 9.82974 -0.019857 0.009314 0.005215 6.81541 8.73334 7.27129 -0.052293 -0.000558 -0.011834 14.87491 0.81766 7.27129 -0.052293 0.000558 -0.011834 9.33254 6.05042 11.96287 0.019550 0.007664 -0.003984 1.27304 3.50058 11.96287 0.019550 -0.007664 -0.003984 9.20144 8.40255 5.38135 -0.013634 0.029533 -0.029903 1.14194 1.14845 5.38135 -0.013634 -0.029533 -0.029903 9.17119 7.25360 6.46219 -0.005954 -0.018797 0.055190 1.11169 2.29740 6.46219 -0.005954 0.018797 0.055190 9.44525 7.61479 11.80086 -0.000604 0.002635 0.012104 1.38575 1.93621 11.80086 -0.000604 -0.002635 0.012104 7.09041 5.28490 7.02923 -0.002449 -0.045136 -0.041545 15.14991 4.26610 7.02923 -0.002449 0.045136 -0.041545 7.19447 9.11922 10.25423 -0.005440 0.015364 0.005370 15.25397 0.43178 10.25423 -0.005440 -0.015364 0.005370 6.62961 4.61520 5.67433 -0.007690 0.003375 0.060613 14.68911 4.93580 5.67433 -0.007690 -0.003375 0.060613 6.67826 0.41350 11.48582 0.013463 -0.007469 -0.026832 14.73776 9.13750 11.48582 0.013463 0.007469 -0.026832 ----------------------------------------------------------------------------------- total drift: -0.071276 -0.000000 -0.062300 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1026180107 eV energy without entropy= -648.1026180107 energy(sigma->0) = -648.10261801 d Force = 0.4569793E-02[ 0.441E-02, 0.473E-02] d Energy = 0.4565797E-02 0.400E-05 d Force =-0.8148666E+01[-0.815E+01,-0.815E+01] d Ewald =-0.8148666E+01-0.509E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004566 1 .order -0.004570 -0.004730 -0.004410 (g-gl).g = 0.208E-01 g.g = 0.261E-01 gl.gl = 0.654E-01 g(Force) = 0.261E-01 g(Stress)= 0.000E+00 ortho = 0.313E-02 gamma = 0.31784 trial = 0.17455 opt step = 0.69819 (harmonic = 2.57869) maximal distance =0.00989160 next E = -648.132991 (d E = -0.03494) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.5635810E-02 (-0.1869824E+00) number of electron 480.0000018 magnetization augmentation part 17.4836707 magnetization free energy = -0.640457509592E+03 energy without entropy= -0.640457509592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4059704E-02 (-0.4534697E-02) number of electron 480.0000018 magnetization augmentation part 17.4840345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7973 0.7973 free energy = -0.640461569296E+03 energy without entropy= -0.640461569296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1911779E-03 (-0.7489634E-04) number of electron 480.0000018 magnetization augmentation part 17.4835674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 1.0723 1.7934 free energy = -0.640461378118E+03 energy without entropy= -0.640461378118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations 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0.012859 7.09054 5.28334 7.02830 0.009832 -0.040762 -0.010923 15.15004 4.26766 7.02830 0.009832 0.040762 -0.010923 7.19394 9.11902 10.25468 0.027526 0.019370 -0.059887 15.25344 0.43198 10.25468 0.027526 -0.019370 -0.059887 6.62831 4.61466 5.67567 -0.012117 0.000421 0.049183 14.68781 4.93634 5.67567 -0.012117 -0.000421 0.049183 6.67879 0.41435 11.48423 0.012048 -0.014042 -0.025420 14.73829 9.13665 11.48423 0.012048 0.014042 -0.025420 ----------------------------------------------------------------------------------- total drift: -0.117293 -0.000000 -0.127652 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1138688583 eV energy without entropy= -648.1138688583 energy(sigma->0) = -648.11386886 d Force = 0.1094619E-01[ 0.866E-02, 0.132E-01] d Energy = 0.1125085E-01-0.305E-03 d Force =-0.2442145E+02[-0.244E+02,-0.244E+02] d Ewald =-0.2442145E+02-0.635E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.8390667E-02 (-0.7554601E+00) number of electron 480.0000031 magnetization augmentation part 17.4870917 magnetization free energy = -0.640452987451E+03 energy without entropy= -0.640452987451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1676995E-01 (-0.1868371E-01) number of electron 480.0000031 magnetization augmentation part 17.4881134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7976 0.7976 free energy = -0.640469757403E+03 energy without entropy= -0.640469757403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8081977E-03 (-0.3003847E-03) number of electron 480.0000031 magnetization augmentation part 17.4867429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 1.0680 1.8050 free energy = -0.640468949205E+03 energy without entropy= -0.640468949205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.3493440E-03 (-0.3023911E-03) number of electron 480.0000031 magnetization augmentation part 17.4858552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3004 2.1303 1.0462 0.7247 free energy = -0.640468599861E+03 energy without entropy= -0.640468599861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5853463E-04 (-0.5704406E-04) number of electron 480.0000031 magnetization augmentation part 17.4858552 magnetization free energy = -0.640468658396E+03 energy without entropy= -0.640468658396E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1115 2 -40.1115 3 -39.5775 4 -39.5775 5 -39.0548 6 -39.0548 7 -42.9776 8 -42.9776 9 -43.7162 10 -43.7162 11 -42.7430 12 -42.7430 13 -97.6729 14 -97.6729 15 -97.7872 16 -97.7872 17 -96.5820 18 -96.5820 19 -97.5358 20 -97.5358 21 -96.8321 22 -96.8321 23 -97.4717 24 -97.4717 25 -96.6923 26 -96.6923 27 -97.8909 28 -97.8909 29 -97.8243 30 -97.8243 31 -79.6009 32 -79.6009 33 -79.2353 34 -79.2353 35 -79.0465 36 -79.0465 37 -78.8737 38 -78.8737 39 -79.6876 40 -79.6876 41 -78.4064 42 -78.4064 43 -79.6230 44 -79.6230 45 -79.1633 46 -79.1633 47 -79.4512 48 -79.4512 49 -78.7075 50 -78.7075 51 -80.1888 52 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0.033741 0.032046 0.050038 7.19286 9.11861 10.25558 0.094264 0.027335 -0.193137 15.25236 0.43239 10.25558 0.094264 -0.027335 -0.193137 6.62571 4.61357 5.67835 -0.021562 -0.006009 0.025257 14.68521 4.93743 5.67835 -0.021562 0.006009 0.025257 6.67986 0.41606 11.48104 0.008802 -0.027067 -0.024052 14.73936 9.13494 11.48104 0.008802 0.027067 -0.024052 ----------------------------------------------------------------------------------- total drift: -0.178959 -0.000000 -0.109184 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1248569688 eV energy without entropy= -648.1248569687 energy(sigma->0) = -648.12485697 d Force = 0.1047766E-01[ 0.363E-02, 0.173E-01] d Energy = 0.1098811E-01-0.510E-03 d Force =-0.4873270E+02[-0.487E+02,-0.488E+02] d Ewald =-0.4873265E+02-0.519E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3033900E-02 (-0.1341974E-01) number of electron 480.0000032 magnetization augmentation part 17.4862250 magnetization free energy = -0.640471633761E+03 energy without entropy= -0.640471633761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3242354E-03 (-0.3647479E-03) number of electron 480.0000032 magnetization augmentation part 17.4863556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8491 0.8491 free energy = -0.640471957997E+03 energy without entropy= -0.640471957997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.4748748E-05 (-0.4743490E-05) number of electron 480.0000032 magnetization augmentation part 17.4863556 magnetization free energy = -0.640471953248E+03 energy without entropy= -0.640471953248E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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15.63692 1.09980 13.73748 -0.147005 -0.064081 0.055262 4.80603 6.99909 4.42308 -0.068446 0.099226 0.006828 12.86553 2.55191 4.42308 -0.068446 -0.099226 0.006828 4.80167 7.44670 12.68618 0.042090 0.043344 0.000587 12.86117 2.10430 12.68618 0.042090 -0.043344 0.000587 6.94993 9.03515 3.90773 -0.081018 -0.041615 0.126262 15.00943 0.51585 3.90773 -0.081018 0.041615 0.126262 6.66545 5.40930 13.16845 0.010515 -0.032241 -0.015636 14.72495 4.14170 13.16845 0.010515 0.032241 -0.015636 6.08170 8.43166 6.66257 -0.121524 -0.022285 -0.044720 14.14120 1.11934 6.66257 -0.121524 0.022285 -0.044720 6.30200 6.37055 10.33713 -0.152171 0.105690 0.015903 14.36150 3.18045 10.33713 -0.152171 -0.105690 0.015903 8.74179 7.56212 5.64822 0.063527 0.219065 -0.094277 0.68229 1.98888 5.64822 0.063527 -0.219065 -0.094277 8.81631 6.85275 11.69432 -0.122832 0.023716 -0.061258 0.75681 2.69825 11.69432 -0.122832 -0.023716 -0.061258 6.63251 5.47233 6.16973 -0.034129 0.013751 -0.080981 14.69201 4.07867 6.16973 -0.034129 -0.013751 -0.080981 6.74014 9.04208 11.11864 -0.111472 -0.009114 0.161913 14.79964 0.50892 11.11864 -0.111472 0.009114 0.161913 9.54682 6.30064 8.56642 0.082638 0.133874 -0.115982 1.48732 3.25036 8.56642 0.082638 -0.133874 -0.115982 9.50668 7.89352 8.58633 0.080089 -0.089293 -0.060030 1.44718 1.65748 8.58633 0.080089 0.089293 -0.060030 6.64578 3.08766 8.53160 -0.038073 -0.046171 -0.014550 14.70528 6.46334 8.53160 -0.038073 0.046171 -0.014550 6.69869 1.52099 8.57199 0.045824 -0.051420 -0.000797 14.75819 8.03001 8.57199 0.045824 0.051420 -0.000797 11.62341 5.24608 6.63299 0.005987 0.026357 -0.035706 3.56391 4.30492 6.63299 0.005987 -0.026357 -0.035706 11.61895 9.00501 10.50035 0.001998 0.031188 -0.059659 3.55945 0.54599 10.50035 0.001998 -0.031188 -0.059659 4.12016 5.01324 7.91108 0.008362 -0.108598 -0.023400 12.17966 4.53776 7.91108 0.008362 0.108598 -0.023400 3.92578 9.24494 9.20254 -0.033513 -0.056932 0.024895 11.98528 0.30606 9.20254 -0.033513 0.056932 0.024895 11.86155 5.58948 10.84507 0.007081 0.028390 -0.008458 3.80205 3.96152 10.84507 0.007081 -0.028390 -0.008458 11.47993 9.00538 6.39013 -0.001955 -0.013692 -0.017182 3.42043 0.54562 6.39013 -0.001955 0.013692 -0.017182 5.10634 3.06140 10.84370 0.033141 -0.028738 0.034093 13.16584 6.48960 10.84370 0.033141 0.028738 0.034093 4.93387 0.51664 6.72386 -0.035329 0.065274 -0.003022 12.99337 9.03436 6.72386 -0.035329 -0.065274 -0.003022 0.42970 0.81546 13.50547 0.103527 0.000572 -0.026675 8.48920 8.73554 13.50547 0.103527 -0.000572 -0.026675 0.58705 3.68290 3.93895 -0.079221 0.042782 -0.006844 8.64655 5.86810 3.93895 -0.079221 -0.042782 -0.006844 7.41900 5.03688 3.54353 -0.107094 -0.104931 -0.052732 15.47850 4.51412 3.54353 -0.107094 0.104931 -0.052732 7.10362 9.28599 13.91763 0.014325 -0.091183 -0.024486 15.16312 0.26501 13.91763 0.014325 0.091183 -0.024486 12.28371 3.34652 4.55518 0.046439 -0.002439 -0.002249 4.22421 6.20448 4.55518 0.046439 0.002439 -0.002249 12.28367 1.30890 12.61946 -0.001006 -0.020463 0.012823 4.22417 8.24210 12.61946 -0.001006 0.020463 0.012823 4.19359 6.66645 12.57524 -0.034985 -0.019169 0.005388 12.25309 2.88455 12.57524 -0.034985 0.019169 0.005388 4.16558 7.75274 4.40286 0.132680 -0.073059 -0.020106 12.22508 1.79826 4.40286 0.132680 0.073059 -0.020106 5.88169 5.32212 13.73839 0.004826 0.013330 -0.016321 13.94119 4.22888 13.73839 0.004826 -0.013330 -0.016321 7.55786 9.03797 3.15114 0.065084 -0.013755 -0.072431 15.61736 0.51303 3.15114 0.065084 0.013755 -0.072431 6.78354 4.50615 12.76914 0.001856 0.028677 0.008482 14.84304 5.04485 12.76914 0.001856 -0.028677 0.008482 6.96594 0.41375 4.24166 0.028620 -0.006183 -0.007956 15.02544 9.13725 4.24166 0.028620 0.006183 -0.007956 5.48497 6.54213 9.81805 0.054929 -0.014305 0.039367 13.54447 3.00887 9.81805 0.054929 0.014305 0.039367 5.40175 7.96133 7.23219 0.017885 0.023348 0.004844 13.46125 1.58967 7.23219 0.017885 -0.023348 0.004844 6.87008 5.74856 9.83258 0.054142 -0.086003 -0.063178 14.92958 3.80244 9.83258 0.054142 0.086003 -0.063178 6.80933 8.73740 7.26971 0.044980 0.032883 0.052470 14.86883 0.81360 7.26971 0.044980 -0.032883 0.052470 9.33163 6.05157 11.95945 0.062068 -0.054494 0.019400 1.27213 3.49943 11.95945 0.062068 0.054494 0.019400 9.20250 8.40558 5.38064 -0.081068 -0.135136 0.060222 1.14300 1.14542 5.38064 -0.081068 0.135136 0.060222 9.17204 7.26600 6.48213 0.049658 -0.015840 0.137289 1.11254 2.28500 6.48213 0.049658 0.015840 0.137289 9.44241 7.61445 11.80198 0.053739 0.047746 0.011894 1.38291 1.93655 11.80198 0.053739 -0.047746 0.011894 7.09091 5.27977 7.02631 0.030970 -0.028085 0.046744 15.15041 4.27123 7.02631 0.030970 0.028085 0.046744 7.19291 9.11861 10.25532 0.086269 0.024811 -0.177945 15.25241 0.43239 10.25532 0.086269 -0.024811 -0.177945 6.62535 4.61343 5.67874 -0.022513 -0.008204 0.020522 14.68485 4.93757 5.67874 -0.022513 0.008204 0.020522 6.68001 0.41622 11.48060 0.007666 -0.021960 -0.019813 14.73951 9.13478 11.48060 0.007666 0.021960 -0.019813 ----------------------------------------------------------------------------------- total drift: -0.211137 -0.000000 -0.113499 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1286156861 eV energy without entropy= -648.1286156861 energy(sigma->0) = -648.12861569 d Force = 0.3760011E-02[ 0.364E-02, 0.388E-02] d Energy = 0.3758717E-02 0.129E-05 d Force =-0.5981003E+01[-0.598E+01,-0.598E+01] d Ewald =-0.5981002E+01-0.107E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003759 1 .order -0.003760 -0.003875 -0.003645 (g-gl).g = 0.854E-01 g.g = 0.862E-01 gl.gl = 0.261E-01 g(Force) = 0.862E-01 g(Stress)= 0.000E+00 ortho = 0.346E-02 gamma = 3.27128 trial = 0.03972 opt step = 0.15889 (harmonic = 0.66808) maximal distance =0.00714207 next E = -648.157445 (d E = -0.03259) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.5878025E-02 (-0.1195690E+00) number of electron 480.0000031 magnetization augmentation part 17.4871658 magnetization free energy = -0.640477836021E+03 energy without entropy= -0.640477836021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2572689E-02 (-0.2877222E-02) number of electron 480.0000031 magnetization augmentation part 17.4872456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8041 0.8041 free energy = -0.640480408710E+03 energy without entropy= -0.640480408710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1122646E-03 (-0.4441268E-04) number of electron 480.0000031 magnetization augmentation part 17.4870709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4996 1.0533 1.9459 free energy = -0.640480296446E+03 energy without entropy= -0.640480296446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.3455556E-04 (-0.5074443E-04) number of electron 480.0000031 magnetization augmentation part 17.4870709 magnetization free energy = -0.640480261890E+03 energy without entropy= -0.640480261890E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.1054 2 -40.1054 3 -39.5802 4 -39.5802 5 -39.0586 6 -39.0586 7 -42.9797 8 -42.9797 9 -43.7089 10 -43.7089 11 -42.7437 12 -42.7437 13 -97.6722 14 -97.6722 15 -97.7838 16 -97.7838 17 -96.5837 18 -96.5837 19 -97.5390 20 -97.5390 21 -96.8369 22 -96.8369 23 -97.4715 24 -97.4715 25 -96.6939 26 -96.6939 27 -97.8941 28 -97.8941 29 -97.8270 30 -97.8270 31 -79.6136 32 -79.6136 33 -79.2299 34 -79.2299 35 -79.0499 36 -79.0499 37 -78.8814 38 -78.8814 39 -79.6882 40 -79.6882 41 -78.4008 42 -78.4008 43 -79.6231 44 -79.6231 45 -79.1640 46 -79.1640 47 -79.4529 48 -79.4529 49 -78.7127 50 -78.7127 51 -80.1882 52 -80.1882 53 -78.9105 54 -78.9105 55 -79.7342 56 -79.7342 57 -78.8596 58 -78.8596 59 -79.5969 60 -79.5969 61 -78.6416 62 -78.6416 63 -79.3775 64 -79.3775 65 -78.6556 66 -78.6556 67 -42.8512 68 -42.8512 69 -42.8489 70 -42.8489 71 -42.7381 72 -42.7381 73 -42.8139 74 -42.8139 75 -42.4491 76 -42.4491 77 -42.0131 78 -42.0131 79 -42.5910 80 -42.5910 81 -42.5007 82 -42.5007 83 -41.5282 84 -41.5282 85 -43.1350 86 -43.1350 87 -41.6623 88 -41.6623 89 -43.2196 90 -43.2196 91 -42.6406 92 -42.6406 93 -43.0930 94 -43.0930 95 -43.1337 96 -43.1337 97 -43.0197 98 -43.0197 99 -42.7073 100 -42.7073 101 -42.2115 102 -42.2115 103 -41.9450 104 -41.9450 105 -42.9370 106 -42.9370 107 -42.8573 108 -42.8573 109 -44.0910 110 -44.0910 111 -42.0752 112 -42.0752 113 -43.5289 114 -43.5289 115 -42.4653 116 -42.4653 117 -42.7900 118 -42.7900 119 -42.3961 120 -42.3961 121 -42.9592 122 -42.9592 123 -41.9914 124 -41.9914 125 -42.9051 126 -42.9051 127 -43.1027 128 -43.1027 129 -41.9975 130 -41.9975 131 -42.7734 132 -42.7734 133 -42.3884 134 -42.3884 135 -42.8598 136 -42.8598 137 -41.9390 138 -41.9390 E-fermi : -3.9604 XC(G=0): -3.6512 alpha+bet : -2.6498 Fermi energy: -3.9603925921 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8251 2.00000 2 -32.8251 2.00000 3 -32.2970 2.00000 4 -32.2970 2.00000 5 -31.7777 2.00000 6 -31.7777 2.00000 7 -24.8270 2.00000 8 -24.8266 2.00000 9 -24.4635 2.00000 10 -24.4402 2.00000 11 -24.3822 2.00000 12 -24.3480 2.00000 13 -24.2524 2.00000 14 -24.2391 2.00000 15 -24.1921 2.00000 16 -24.1651 2.00000 17 -24.0381 2.00000 18 -24.0352 2.00000 19 -24.0157 2.00000 20 -24.0087 2.00000 21 -23.9505 2.00000 22 -23.9492 2.00000 23 -23.8913 2.00000 24 -23.8904 2.00000 25 -23.8590 2.00000 26 -23.8588 2.00000 27 -23.6511 2.00000 28 -23.6510 2.00000 29 -23.5936 2.00000 30 -23.5933 2.00000 31 -23.4786 2.00000 32 -23.4786 2.00000 33 -23.4561 2.00000 34 -23.4559 2.00000 35 -23.2822 2.00000 36 -23.2821 2.00000 37 -23.2393 2.00000 38 -23.2370 2.00000 39 -23.1919 2.00000 40 -23.1900 2.00000 41 -22.9218 2.00000 42 -22.9216 2.00000 43 -17.5256 2.00000 44 -17.5230 2.00000 45 -17.4587 2.00000 46 -17.4532 2.00000 47 -17.3996 2.00000 48 -17.3992 2.00000 49 -17.2468 2.00000 50 -17.2404 2.00000 51 -17.1864 2.00000 52 -17.1814 2.00000 53 -17.0577 2.00000 54 -17.0468 2.00000 55 -16.4039 2.00000 56 -16.4038 2.00000 57 -16.3612 2.00000 58 -16.3609 2.00000 59 -16.2795 2.00000 60 -16.2762 2.00000 61 -16.2251 2.00000 62 -16.2233 2.00000 63 -16.1921 2.00000 64 -16.1904 2.00000 65 -16.1884 2.00000 66 -16.1880 2.00000 67 -15.7747 2.00000 68 -15.7701 2.00000 69 -15.7558 2.00000 70 -15.7552 2.00000 71 -15.7376 2.00000 72 -15.7326 2.00000 73 -15.2554 2.00000 74 -15.2549 2.00000 75 -15.2270 2.00000 76 -15.2266 2.00000 77 -15.1965 2.00000 78 -15.1954 2.00000 79 -12.5368 2.00000 80 -12.5366 2.00000 81 -12.1791 2.00000 82 -12.1410 2.00000 83 -12.1298 2.00000 84 -12.1124 2.00000 85 -12.0902 2.00000 86 -12.0870 2.00000 87 -12.0117 2.00000 88 -12.0025 2.00000 89 -11.9913 2.00000 90 -11.9240 2.00000 91 -11.7795 2.00000 92 -11.7062 2.00000 93 -11.6861 2.00000 94 -11.6707 2.00000 95 -11.6664 2.00000 96 -11.6413 2.00000 97 -11.6360 2.00000 98 -11.6086 2.00000 99 -11.5332 2.00000 100 -11.5300 2.00000 101 -11.4703 2.00000 102 -11.4560 2.00000 103 -11.3779 2.00000 104 -11.3740 2.00000 105 -11.3539 2.00000 106 -11.3490 2.00000 107 -11.1999 2.00000 108 -11.1854 2.00000 109 -11.0835 2.00000 110 -10.9413 2.00000 111 -10.9358 2.00000 112 -10.8137 2.00000 113 -10.7530 2.00000 114 -10.7524 2.00000 115 -10.3050 2.00000 116 -10.2685 2.00000 117 -10.0368 2.00000 118 -9.9785 2.00000 119 -9.5093 2.00000 120 -9.4723 2.00000 121 -9.4508 2.00000 122 -9.4343 2.00000 123 -9.3098 2.00000 124 -9.2331 2.00000 125 -9.0942 2.00000 126 -9.0799 2.00000 127 -9.0599 2.00000 128 -8.9813 2.00000 129 -8.9410 2.00000 130 -8.8916 2.00000 131 -8.8738 2.00000 132 -8.8722 2.00000 133 -8.8453 2.00000 134 -8.8180 2.00000 135 -8.7981 2.00000 136 -8.7930 2.00000 137 -8.6060 2.00000 138 -8.5930 2.00000 139 -8.5291 2.00000 140 -8.4777 2.00000 141 -8.4156 2.00000 142 -8.3742 2.00000 143 -8.3222 2.00000 144 -8.2130 2.00000 145 -8.1367 2.00000 146 -8.1301 2.00000 147 -8.0579 2.00000 148 -8.0545 2.00000 149 -8.0163 2.00000 150 -7.9076 2.00000 151 -7.2258 2.00000 152 -7.2131 2.00000 153 -7.0574 2.00000 154 -7.0459 2.00000 155 -6.9420 2.00000 156 -6.9322 2.00000 157 -6.7967 2.00000 158 -6.7842 2.00000 159 -6.7407 2.00000 160 -6.7137 2.00000 161 -6.5475 2.00000 162 -6.4913 2.00000 163 -6.4445 2.00000 164 -6.3874 2.00000 165 -6.3663 2.00000 166 -6.3479 2.00000 167 -6.2907 2.00000 168 -6.2896 2.00000 169 -6.2321 2.00000 170 -6.1861 2.00000 171 -6.0779 2.00000 172 -6.0727 2.00000 173 -5.9974 2.00000 174 -5.8982 2.00000 175 -5.8801 2.00000 176 -5.8588 2.00000 177 -5.8226 2.00000 178 -5.8185 2.00000 179 -5.7923 2.00000 180 -5.7170 2.00000 181 -5.7059 2.00000 182 -5.6894 2.00000 183 -5.6748 2.00000 184 -5.6635 2.00000 185 -5.6499 2.00000 186 -5.6425 2.00000 187 -5.6205 2.00000 188 -5.6044 2.00000 189 -5.5974 2.00000 190 -5.5659 2.00000 191 -5.5572 2.00000 192 -5.5379 2.00000 193 -5.5365 2.00000 194 -5.5227 2.00000 195 -5.4894 2.00000 196 -5.4823 2.00000 197 -5.4565 2.00000 198 -5.4457 2.00000 199 -5.4417 2.00000 200 -5.4201 2.00000 201 -5.4180 2.00000 202 -5.4066 2.00000 203 -5.3916 2.00000 204 -5.3729 2.00000 205 -5.3718 2.00000 206 -5.3610 2.00000 207 -5.3549 2.00000 208 -5.3256 2.00000 209 -5.2997 2.00000 210 -5.2946 2.00000 211 -5.2718 2.00000 212 -5.2685 2.00000 213 -5.2622 2.00000 214 -5.2473 2.00000 215 -5.2255 2.00000 216 -5.1957 2.00000 217 -5.1814 2.00000 218 -5.1752 2.00000 219 -5.1684 2.00000 220 -5.1538 2.00000 221 -5.0752 2.00000 222 -5.0397 2.00000 223 -4.7671 2.00000 224 -4.7294 2.00000 225 -4.6210 2.00000 226 -4.6110 2.00000 227 -4.5784 2.00000 228 -4.5571 2.00000 229 -4.4960 2.00000 230 -4.4712 2.00000 231 -4.4459 2.00000 232 -4.4246 2.00000 233 -4.3929 2.00000 234 -4.3724 2.00000 235 -4.3256 2.00000 236 -4.3019 2.00000 237 -4.2556 2.00000 238 -4.2151 2.00000 239 -4.1999 2.00000 240 -4.1923 2.00000 241 -0.1124 0.00000 242 0.5314 0.00000 243 0.7081 0.00000 244 0.8502 0.00000 245 1.2932 0.00000 246 1.3636 0.00000 247 1.5910 0.00000 248 1.6627 0.00000 249 1.7029 0.00000 250 1.8513 0.00000 251 2.0518 0.00000 252 2.1608 0.00000 253 2.1752 0.00000 254 2.2082 0.00000 255 2.3036 0.00000 256 2.3281 0.00000 257 2.3566 0.00000 258 2.4089 0.00000 259 2.4113 0.00000 260 2.5314 0.00000 261 2.5559 0.00000 262 2.5738 0.00000 263 2.6232 0.00000 264 2.6314 0.00000 265 2.6958 0.00000 266 2.7184 0.00000 267 2.7607 0.00000 268 2.8507 0.00000 269 2.8579 0.00000 270 2.9371 0.00000 271 2.9811 0.00000 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----------------------------------------------------------------------------------------------- -.345E+02 -.472E-10 -.132E+03 -.103E-12 0.156E-12 0.580E-11 0.343E+02 0.000E+00 0.132E+03 0.451E-01 -.335E-11 0.597E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.98451 2.22498 4.09841 0.043556 0.008616 0.005556 12.04401 7.32602 4.09841 0.043556 -0.008616 0.005556 1.15368 7.02947 6.49873 0.039547 -0.004009 -0.020368 9.21318 2.52153 6.49873 0.039547 0.004009 -0.020368 1.40892 7.25848 10.68441 0.003080 -0.004128 0.006436 9.46842 2.29252 10.68441 0.003080 0.004128 0.006436 4.06622 2.35050 8.53954 0.006758 0.093998 -0.055040 12.12572 7.20050 8.53954 0.006758 -0.093998 -0.055040 6.76013 7.21357 5.06892 0.024980 0.010784 0.033091 14.81963 2.33743 5.06892 0.024980 -0.010784 0.033091 6.80638 7.23459 12.13369 -0.017818 0.022912 0.018337 14.86588 2.31641 12.13369 -0.017818 -0.022912 0.018337 11.91435 2.34551 8.37593 -0.001558 0.015155 0.019499 3.85485 7.20549 8.37593 -0.001558 -0.015155 0.019499 2.41049 9.18423 4.63469 0.007986 0.010873 -0.005907 10.46999 0.36677 4.63469 0.007986 -0.010873 -0.005907 2.81774 5.06922 12.24446 0.013264 -0.004935 -0.005244 10.87724 4.48178 12.24446 0.013264 0.004935 -0.005244 2.60840 4.78578 4.80625 -0.000256 0.002671 -0.025409 10.66790 4.76522 4.80625 -0.000256 -0.002671 -0.025409 2.48367 0.17033 12.26310 0.011596 0.008589 0.010626 10.54317 9.38067 12.26310 0.011596 -0.008589 0.010626 6.91504 2.82712 4.33410 0.016145 0.004501 0.028042 14.97454 6.72388 4.33410 0.016145 -0.004501 0.028042 6.70180 2.43651 12.06753 0.006690 0.009449 -0.005481 14.76130 7.11449 12.06753 0.006690 -0.009449 -0.005481 0.24638 9.45304 8.44845 -0.002675 -0.023412 0.017414 8.30588 0.09796 8.44845 -0.002675 0.023412 0.017414 0.16565 4.96965 8.66699 0.026145 -0.008447 0.003078 8.22515 4.58135 8.66699 0.026145 0.008447 0.003078 1.96024 2.43544 8.24022 -0.162286 0.005249 0.085772 10.01974 7.11556 8.24022 -0.162286 -0.005249 0.085772 6.13138 2.27773 8.29933 0.002924 0.068678 -0.007111 14.19088 7.27327 8.29933 0.002924 -0.068678 -0.007111 4.05540 4.13094 7.47582 -0.032883 0.073128 0.052408 12.11490 5.42006 7.47582 -0.032883 -0.073128 0.052408 3.92259 0.60623 9.57253 -0.024600 0.033309 0.048590 11.98209 8.94477 9.57253 -0.024600 -0.033309 0.048590 4.14690 1.11148 6.75153 0.038813 -0.050466 -0.030640 12.20640 8.43952 6.75153 0.038813 0.050466 -0.030640 4.36738 3.38005 10.25810 -0.057654 0.036733 -0.034522 12.42688 6.17095 10.25810 -0.057654 -0.036733 -0.034522 7.72948 5.97084 3.59223 0.067016 0.131364 0.065361 15.78898 3.58016 3.59223 0.067016 -0.131364 0.065361 7.57733 8.45195 13.73646 -0.113802 0.024102 0.055119 15.63683 1.09905 13.73646 -0.113802 -0.024102 0.055119 4.80787 6.99991 4.42291 -0.060597 0.047926 0.012993 12.86737 2.55109 4.42291 -0.060597 -0.047926 0.012993 4.80188 7.44789 12.68658 0.028864 0.029567 0.003912 12.86138 2.10311 12.68658 0.028864 -0.029567 0.003912 6.94925 9.03372 3.90855 -0.049709 -0.027434 0.070991 15.00875 0.51728 3.90855 -0.049709 0.027434 0.070991 6.66544 5.40973 13.16751 0.012750 -0.021806 -0.015050 14.72494 4.14127 13.16751 0.012750 0.021806 -0.015050 6.08038 8.43213 6.66242 -0.086135 -0.010416 -0.039004 14.13988 1.11887 6.66242 -0.086135 0.010416 -0.039004 6.30122 6.37147 10.33722 -0.099307 0.067774 0.012190 14.36072 3.17953 10.33722 -0.099307 -0.067774 0.012190 8.74090 7.56532 5.65311 0.056815 0.132487 -0.059159 0.68140 1.98568 5.65311 0.056815 -0.132487 -0.059159 8.81575 6.85282 11.69325 -0.095391 0.010314 -0.048398 0.75625 2.69818 11.69325 -0.095391 -0.010314 -0.048398 6.63105 5.47207 6.17000 -0.019407 0.015154 -0.054759 14.69055 4.07893 6.17000 -0.019407 -0.015154 -0.054759 6.73911 9.04235 11.11871 -0.080047 -0.010718 0.092230 14.79861 0.50865 11.11871 -0.080047 0.010718 0.092230 9.54654 6.30107 8.56285 0.063183 0.110823 -0.098477 1.48704 3.24993 8.56285 0.063183 -0.110823 -0.098477 9.50584 7.89386 8.58657 0.065771 -0.073956 -0.048586 1.44634 1.65714 8.58657 0.065771 0.073956 -0.048586 6.64642 3.08797 8.53148 -0.027177 -0.034830 -0.007088 14.70592 6.46303 8.53148 -0.027177 0.034830 -0.007088 6.69910 1.52026 8.57079 0.034549 -0.024348 -0.007128 14.75860 8.03074 8.57079 0.034549 0.024348 -0.007128 11.62389 5.24639 6.63197 0.014669 0.018304 -0.019009 3.56439 4.30461 6.63197 0.014669 -0.018304 -0.019009 11.61888 9.00514 10.49993 -0.007187 0.013483 -0.033802 3.55938 0.54586 10.49993 -0.007187 -0.013483 -0.033802 4.12036 5.01286 7.91172 0.005730 -0.082372 -0.019005 12.17986 4.53814 7.91172 0.005730 0.082372 -0.019005 3.92438 9.24536 9.20477 -0.027222 -0.050136 0.009487 11.98388 0.30564 9.20477 -0.027222 0.050136 0.009487 11.86078 5.58941 10.84370 0.018392 0.036467 -0.004855 3.80128 3.96159 10.84370 0.018392 -0.036467 -0.004855 11.47935 9.00500 6.38873 0.012504 -0.015146 -0.012514 3.41985 0.54600 6.38873 0.012504 0.015146 -0.012514 5.10669 3.06022 10.84329 0.017899 -0.019737 0.031169 13.16619 6.49078 10.84329 0.017899 0.019737 0.031169 4.93422 0.51638 6.72331 -0.028951 0.049677 -0.004629 12.99372 9.03462 6.72331 -0.028951 -0.049677 -0.004629 0.43071 0.81617 13.50510 0.078328 -0.001298 -0.019827 8.49021 8.73483 13.50510 0.078328 0.001298 -0.019827 0.58702 3.68567 3.94120 -0.045898 0.045408 0.004005 8.64652 5.86533 3.94120 -0.045898 -0.045408 0.004005 7.41586 5.03912 3.54341 -0.088098 -0.066637 -0.049785 15.47536 4.51188 3.54341 -0.088098 0.066637 -0.049785 7.10339 9.28570 13.91676 0.005371 -0.057753 -0.019295 15.16289 0.26530 13.91676 0.005371 0.057753 -0.019295 12.28607 3.34644 4.55475 0.045594 -0.015774 -0.003967 4.22657 6.20456 4.55475 0.045594 0.015774 -0.003967 12.28367 1.30788 12.62056 -0.000443 -0.026910 0.012732 4.22417 8.24312 12.62056 -0.000443 0.026910 0.012732 4.19307 6.66803 12.57534 -0.028538 -0.018706 0.007065 12.25257 2.88297 12.57534 -0.028538 0.018706 0.007065 4.16875 7.75337 4.40184 0.104403 -0.050109 -0.020050 12.22825 1.79763 4.40184 0.104403 0.050109 -0.020050 5.88106 5.32345 13.73664 0.002515 0.009739 -0.014603 13.94056 4.22755 13.73664 0.002515 -0.009739 -0.014603 7.55802 9.03784 3.15143 0.037363 -0.027800 -0.041573 15.61752 0.51316 3.15143 0.037363 0.027800 -0.041573 6.78433 4.50638 12.76939 -0.000047 0.023975 0.005795 14.84383 5.04462 12.76939 -0.000047 -0.023975 0.005795 6.96757 0.41213 4.24162 0.019554 0.009626 0.010003 15.02707 9.13887 4.24162 0.019554 -0.009626 0.010003 5.48448 6.54231 9.81900 0.024833 -0.008526 0.018751 13.54398 3.00869 9.81900 0.024833 0.008526 0.018751 5.40188 7.96097 7.23267 0.006793 0.020179 0.008390 13.46138 1.59003 7.23267 0.006793 -0.020179 0.008390 6.86923 5.74772 9.83286 0.029527 -0.057943 -0.041602 14.92873 3.80328 9.83286 0.029527 0.057943 -0.041602 6.80820 8.73852 7.26965 0.036351 0.028394 0.040735 14.86770 0.81248 7.26965 0.036351 -0.028394 0.040735 9.33178 6.05151 11.95878 0.046974 -0.036915 0.013101 1.27228 3.49949 11.95878 0.046974 0.036915 0.013101 9.20225 8.40547 5.38080 -0.057201 -0.099919 0.058809 1.14275 1.14553 5.38080 -0.057201 0.099919 0.058809 9.17252 7.26872 6.48748 0.033508 0.008406 0.095274 1.11302 2.28228 6.48748 0.033508 -0.008406 0.095274 9.44206 7.61464 11.80231 0.044480 0.038349 0.008046 1.38256 1.93636 11.80231 0.044480 -0.038349 0.008046 7.09120 5.27842 7.02591 0.023103 -0.016822 0.038738 15.15070 4.27258 7.02591 0.023103 0.016822 0.038738 7.19305 9.11862 10.25455 0.060241 0.017056 -0.130030 15.25255 0.43238 10.25455 0.060241 -0.017056 -0.130030 6.62426 4.61299 5.67988 -0.026762 -0.017412 0.005052 14.68376 4.93801 5.67988 -0.026762 0.017412 0.005052 6.68046 0.41670 11.47928 0.003085 -0.007393 -0.006878 14.73996 9.13430 11.47928 0.003085 0.007393 -0.006878 ----------------------------------------------------------------------------------- total drift: -0.194767 -0.000000 -0.138829 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1383187623 eV energy without entropy= -648.1383187623 energy(sigma->0) = -648.13831876 d Force = 0.9465734E-02[ 0.800E-02, 0.109E-01] d Energy = 0.9703076E-02-0.237E-03 d Force =-0.1792673E+02[-0.179E+02,-0.179E+02] d Ewald =-0.1792674E+02 0.503E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.7332164E-03 (-0.4831936E+00) number of electron 480.0000022 magnetization augmentation part 17.4886910 magnetization free energy = -0.640479563229E+03 energy without entropy= -0.640479563229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1063885E-01 (-0.1187299E-01) number of electron 480.0000022 magnetization augmentation part 17.4890689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8042 0.8042 free energy = -0.640490202075E+03 energy without entropy= -0.640490202075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4941704E-03 (-0.1763383E-03) number of electron 480.0000022 magnetization augmentation part 17.4884519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5003 1.0507 1.9498 free energy = -0.640489707904E+03 energy without entropy= -0.640489707904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1857750E-03 (-0.2134967E-03) number of electron 480.0000022 magnetization augmentation part 17.4876735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2918 2.1573 1.0360 0.6820 free energy = -0.640489522129E+03 energy without entropy= -0.640489522129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2877132E-04 (-0.3793386E-04) number of electron 480.0000022 magnetization augmentation part 17.4876735 magnetization free energy = -0.640489550901E+03 energy without entropy= -0.640489550901E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0979 2 -40.0979 3 -39.5838 4 -39.5838 5 -39.0628 6 -39.0628 7 -42.9845 8 -42.9845 9 -43.6993 10 -43.6993 11 -42.7410 12 -42.7410 13 -97.6712 14 -97.6712 15 -97.7799 16 -97.7799 17 -96.5843 18 -96.5843 19 -97.5446 20 -97.5446 21 -96.8414 22 -96.8414 23 -97.4721 24 -97.4721 25 -96.6943 26 -96.6943 27 -97.8980 28 -97.8980 29 -97.8321 30 -97.8321 31 -79.6315 32 -79.6315 33 -79.2221 34 -79.2221 35 -79.0560 36 -79.0560 37 -78.8909 38 -78.8909 39 -79.6898 40 -79.6898 41 -78.3919 42 -78.3919 43 -79.6270 44 -79.6270 45 -79.1623 46 -79.1623 47 -79.4546 48 -79.4546 49 -78.7190 50 -78.7190 51 -80.1908 52 -80.1908 53 -78.9097 54 -78.9097 55 -79.7328 56 -79.7328 57 -78.8619 58 -78.8619 59 -79.5813 60 -79.5813 61 -78.6379 62 -78.6379 63 -79.3785 64 -79.3785 65 -78.6581 66 -78.6581 67 -42.8815 68 -42.8815 69 -42.8773 70 -42.8773 71 -42.7455 72 -42.7455 73 -42.7913 74 -42.7913 75 -42.4477 76 -42.4477 77 -42.0321 78 -42.0321 79 -42.6103 80 -42.6103 81 -42.5050 82 -42.5050 83 -41.5226 84 -41.5226 85 -43.1287 86 -43.1287 87 -41.6456 88 -41.6456 89 -43.2275 90 -43.2275 91 -42.6297 92 -42.6297 93 -43.1120 94 -43.1120 95 -43.1188 96 -43.1188 97 -43.0380 98 -43.0380 99 -42.7021 100 -42.7021 101 -42.2187 102 -42.2187 103 -41.9470 104 -41.9470 105 -42.9643 106 -42.9643 107 -42.8574 108 -42.8574 109 -44.0683 110 -44.0683 111 -42.0799 112 -42.0799 113 -43.5430 114 -43.5430 115 -42.4860 116 -42.4860 117 -42.7920 118 -42.7920 119 -42.3766 120 -42.3766 121 -42.9518 122 -42.9518 123 -41.9773 124 -41.9773 125 -42.9194 126 -42.9194 127 -43.0629 128 -43.0629 129 -41.9870 130 -41.9870 131 -42.7641 132 -42.7641 133 -42.3617 134 -42.3617 135 -42.8665 136 -42.8665 137 -41.9486 138 -41.9486 E-fermi : -3.9607 XC(G=0): -3.6525 alpha+bet : -2.6498 Fermi energy: -3.9606785078 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8182 2.00000 2 -32.8182 2.00000 3 -32.3004 2.00000 4 -32.3004 2.00000 5 -31.7817 2.00000 6 -31.7817 2.00000 7 -24.8286 2.00000 8 -24.8282 2.00000 9 -24.4653 2.00000 10 -24.4416 2.00000 11 -24.3828 2.00000 12 -24.3469 2.00000 13 -24.2614 2.00000 14 -24.2527 2.00000 15 -24.1912 2.00000 16 -24.1680 2.00000 17 -24.0405 2.00000 18 -24.0369 2.00000 19 -24.0185 2.00000 20 -24.0113 2.00000 21 -23.9538 2.00000 22 -23.9523 2.00000 23 -23.8825 2.00000 24 -23.8817 2.00000 25 -23.8582 2.00000 26 -23.8580 2.00000 27 -23.6564 2.00000 28 -23.6563 2.00000 29 -23.5948 2.00000 30 -23.5944 2.00000 31 -23.4824 2.00000 32 -23.4824 2.00000 33 -23.4696 2.00000 34 -23.4695 2.00000 35 -23.2825 2.00000 36 -23.2823 2.00000 37 -23.2399 2.00000 38 -23.2380 2.00000 39 -23.1837 2.00000 40 -23.1822 2.00000 41 -22.9072 2.00000 42 -22.9070 2.00000 43 -17.5298 2.00000 44 -17.5273 2.00000 45 -17.4622 2.00000 46 -17.4570 2.00000 47 -17.3976 2.00000 48 -17.3974 2.00000 49 -17.2464 2.00000 50 -17.2402 2.00000 51 -17.1914 2.00000 52 -17.1867 2.00000 53 -17.0588 2.00000 54 -17.0481 2.00000 55 -16.4089 2.00000 56 -16.4087 2.00000 57 -16.3550 2.00000 58 -16.3548 2.00000 59 -16.2808 2.00000 60 -16.2774 2.00000 61 -16.2191 2.00000 62 -16.2174 2.00000 63 -16.1914 2.00000 64 -16.1879 2.00000 65 -16.1833 2.00000 66 -16.1807 2.00000 67 -15.7779 2.00000 68 -15.7731 2.00000 69 -15.7593 2.00000 70 -15.7587 2.00000 71 -15.7407 2.00000 72 -15.7355 2.00000 73 -15.2594 2.00000 74 -15.2588 2.00000 75 -15.2308 2.00000 76 -15.2304 2.00000 77 -15.2003 2.00000 78 -15.1991 2.00000 79 -12.5149 2.00000 80 -12.5147 2.00000 81 -12.1953 2.00000 82 -12.1475 2.00000 83 -12.1312 2.00000 84 -12.1180 2.00000 85 -12.0930 2.00000 86 -12.0900 2.00000 87 -12.0240 2.00000 88 -12.0112 2.00000 89 -11.9911 2.00000 90 -11.9505 2.00000 91 -11.7872 2.00000 92 -11.7144 2.00000 93 -11.6865 2.00000 94 -11.6770 2.00000 95 -11.6758 2.00000 96 -11.6501 2.00000 97 -11.6389 2.00000 98 -11.6197 2.00000 99 -11.5368 2.00000 100 -11.5342 2.00000 101 -11.4871 2.00000 102 -11.4707 2.00000 103 -11.3778 2.00000 104 -11.3706 2.00000 105 -11.3503 2.00000 106 -11.3495 2.00000 107 -11.1906 2.00000 108 -11.1769 2.00000 109 -11.0760 2.00000 110 -10.9378 2.00000 111 -10.9248 2.00000 112 -10.8064 2.00000 113 -10.7538 2.00000 114 -10.7531 2.00000 115 -10.3118 2.00000 116 -10.2765 2.00000 117 -10.0377 2.00000 118 -9.9793 2.00000 119 -9.5123 2.00000 120 -9.4754 2.00000 121 -9.4571 2.00000 122 -9.4427 2.00000 123 -9.3040 2.00000 124 -9.2246 2.00000 125 -9.0955 2.00000 126 -9.0820 2.00000 127 -9.0613 2.00000 128 -8.9833 2.00000 129 -8.9419 2.00000 130 -8.8970 2.00000 131 -8.8776 2.00000 132 -8.8736 2.00000 133 -8.8439 2.00000 134 -8.8165 2.00000 135 -8.8113 2.00000 136 -8.8086 2.00000 137 -8.6037 2.00000 138 -8.5910 2.00000 139 -8.5274 2.00000 140 -8.4829 2.00000 141 -8.4186 2.00000 142 -8.3725 2.00000 143 -8.3204 2.00000 144 -8.2150 2.00000 145 -8.1264 2.00000 146 -8.1201 2.00000 147 -8.0559 2.00000 148 -8.0528 2.00000 149 -8.0192 2.00000 150 -7.9112 2.00000 151 -7.2278 2.00000 152 -7.2145 2.00000 153 -7.0651 2.00000 154 -7.0546 2.00000 155 -6.9448 2.00000 156 -6.9354 2.00000 157 -6.7980 2.00000 158 -6.7868 2.00000 159 -6.7463 2.00000 160 -6.7175 2.00000 161 -6.5394 2.00000 162 -6.4848 2.00000 163 -6.4436 2.00000 164 -6.3869 2.00000 165 -6.3675 2.00000 166 -6.3484 2.00000 167 -6.2886 2.00000 168 -6.2882 2.00000 169 -6.2326 2.00000 170 -6.1888 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----------------------------------------------------------------------------------------------- -.356E+02 -.792E-10 -.131E+03 0.657E-13 -.568E-13 0.163E-11 0.353E+02 0.000E+00 0.131E+03 0.106E-01 0.633E-11 0.764E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.98811 2.22532 4.10277 0.042428 0.008054 -0.002823 12.04761 7.32568 4.10277 0.042428 -0.008054 -0.002823 1.15723 7.02778 6.49726 0.036905 -0.002949 -0.022894 9.21673 2.52322 6.49726 0.036905 0.002949 -0.022894 1.40970 7.25884 10.68610 0.002403 -0.008429 0.002592 9.46920 2.29216 10.68610 0.002403 0.008429 0.002592 4.06556 2.34934 8.53681 0.017832 0.111336 -0.048805 12.12506 7.20166 8.53681 0.017832 -0.111336 -0.048805 6.76207 7.21376 5.07276 0.028208 0.012154 0.028341 14.82157 2.33724 5.07276 0.028208 -0.012154 0.028341 6.80508 7.23638 12.13224 -0.000210 0.016154 0.027479 14.86458 2.31462 12.13224 -0.000210 -0.016154 0.027479 11.91595 2.34537 8.37534 -0.008080 0.013326 0.026516 3.85645 7.20563 8.37534 -0.008080 -0.013326 0.026516 2.40976 9.18867 4.63230 0.010847 0.001666 -0.006758 10.46926 0.36233 4.63230 0.010847 -0.001666 -0.006758 2.81935 5.06883 12.24639 0.012836 -0.001616 -0.007980 10.87885 4.48217 12.24639 0.012836 0.001616 -0.007980 2.61476 4.78760 4.80148 -0.003726 0.000777 -0.019133 10.67426 4.76340 4.80148 -0.003726 -0.000777 -0.019133 2.48373 0.17185 12.26235 0.010837 0.006105 0.016229 10.54323 9.37915 12.26235 0.010837 -0.006105 0.016229 6.91449 2.82851 4.33674 0.023839 0.006970 0.025935 14.97399 6.72249 4.33674 0.023839 -0.006970 0.025935 6.70103 2.43650 12.06512 0.010511 0.011201 -0.003786 14.76053 7.11450 12.06512 0.010511 -0.011201 -0.003786 0.24505 9.44927 8.44675 -0.004730 -0.019750 0.024734 8.30455 0.10173 8.44675 -0.004730 0.019750 0.024734 0.16586 4.96828 8.66594 0.027893 -0.010091 0.002643 8.22536 4.58272 8.66594 0.027893 0.010091 0.002643 1.95705 2.43302 8.23818 -0.100120 -0.009446 0.029419 10.01655 7.11798 8.23818 -0.100120 0.009446 0.029419 6.13207 2.27941 8.30117 -0.021084 -0.015434 -0.010517 14.19157 7.27159 8.30117 -0.021084 0.015434 -0.010517 4.05446 4.13225 7.47611 -0.051033 0.000897 0.005008 12.11396 5.41875 7.47611 -0.051033 -0.000897 0.005008 3.91772 0.60955 9.57137 -0.017981 -0.028613 0.026301 11.97722 8.94145 9.57137 -0.017981 0.028613 0.026301 4.14733 1.10937 6.75172 -0.004451 -0.027711 -0.034040 12.20683 8.44163 6.75172 -0.004451 0.027711 -0.034040 4.36639 3.37768 10.25811 -0.055474 0.034884 -0.043248 12.42589 6.17332 10.25811 -0.055474 -0.034884 -0.043248 7.73249 5.97388 3.59571 -0.037773 0.063183 0.045251 15.79199 3.57712 3.59571 -0.037773 -0.063183 0.045251 7.57714 8.45344 13.73440 -0.048402 -0.041542 0.039491 15.63664 1.09756 13.73440 -0.048402 0.041542 0.039491 4.81156 7.00155 4.42258 0.002324 -0.021932 0.013963 12.87106 2.54945 4.42258 0.002324 0.021932 0.013963 4.80230 7.45028 12.68737 0.000586 0.003036 -0.004974 12.86180 2.10072 12.68737 0.000586 -0.003036 -0.004974 6.94788 9.03087 3.91018 0.021642 -0.033218 -0.026105 15.00738 0.52013 3.91018 0.021642 0.033218 -0.026105 6.66543 5.41061 13.16563 0.017618 -0.001087 -0.011310 14.72493 4.14039 13.16563 0.017618 0.001087 -0.011310 6.07776 8.43305 6.66211 -0.032457 0.006153 -0.017807 14.13726 1.11795 6.66211 -0.032457 -0.006153 -0.017807 6.29966 6.37332 10.33741 0.012444 0.004640 0.011694 14.35916 3.17768 10.33741 0.012444 -0.004640 0.011694 8.73912 7.57173 5.66290 0.016524 -0.002283 0.016414 0.67962 1.97927 5.66290 0.016524 0.002283 0.016414 8.81462 6.85296 11.69110 -0.045538 -0.005161 -0.021720 0.75512 2.69804 11.69110 -0.045538 0.005161 -0.021720 6.62813 5.47154 6.17054 0.011196 0.019120 -0.004406 14.68763 4.07946 6.17054 0.011196 -0.019120 -0.004406 6.73705 9.04289 11.11886 -0.019316 -0.022841 -0.039201 14.79655 0.50811 11.11886 -0.019316 0.022841 -0.039201 9.54598 6.30192 8.55571 0.024507 0.064896 -0.063690 1.48648 3.24908 8.55571 0.024507 -0.064896 -0.063690 9.50415 7.89454 8.58707 0.038467 -0.044293 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5.32612 13.73313 -0.001024 0.002483 -0.012459 13.93929 4.22488 13.73313 -0.001024 -0.002483 -0.012459 7.55834 9.03758 3.15200 -0.017575 -0.056865 0.019630 15.61784 0.51342 3.15200 -0.017575 0.056865 0.019630 6.78591 4.50685 12.76988 -0.003209 0.015431 -0.000141 14.84541 5.04415 12.76988 -0.003209 -0.015431 -0.000141 6.97083 0.40888 4.24154 0.001867 0.040310 0.045725 15.03033 9.14212 4.24154 0.001867 -0.040310 0.045725 5.48350 6.54266 9.82091 -0.034083 0.003043 -0.022819 13.54300 3.00834 9.82091 -0.034083 -0.003043 -0.022819 5.40215 7.96024 7.23362 -0.015329 0.013686 0.015176 13.46165 1.59076 7.23362 -0.015329 -0.013686 0.015176 6.86751 5.74604 9.83342 -0.017417 -0.001913 0.000036 14.92701 3.80496 9.83342 -0.017417 0.001913 0.000036 6.80592 8.74075 7.26953 0.020120 0.020282 0.017285 14.86542 0.81025 7.26953 0.020120 -0.020282 0.017285 9.33207 6.05140 11.95744 0.017725 -0.002568 0.000017 1.27257 3.49960 11.95744 0.017725 0.002568 0.000017 9.20176 8.40525 5.38112 -0.008741 -0.029008 0.057018 1.14226 1.14575 5.38112 -0.008741 0.029008 0.057018 9.17347 7.27416 6.49820 0.004774 0.056865 0.017453 1.11397 2.27684 6.49820 0.004774 -0.056865 0.017453 9.44136 7.61502 11.80297 0.026681 0.020077 -0.000438 1.38186 1.93598 11.80297 0.026681 -0.020077 -0.000438 7.09179 5.27573 7.02511 0.007467 0.005727 0.022726 15.15129 4.27527 7.02511 0.007467 -0.005727 0.022726 7.19333 9.11863 10.25299 0.009308 0.001686 -0.036520 15.25283 0.43237 10.25299 0.009308 -0.001686 -0.036520 6.62208 4.61212 5.68217 -0.034752 -0.035448 -0.026269 14.68158 4.93888 5.68217 -0.034752 0.035448 -0.026269 6.68135 0.41767 11.47663 -0.005345 0.021147 0.018365 14.74085 9.13333 11.47663 -0.005345 -0.021147 0.018365 ----------------------------------------------------------------------------------- total drift: -0.265263 -0.000000 -0.118989 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1504072581 eV energy without entropy= -648.1504072580 energy(sigma->0) = -648.15040726 d Force = 0.1145038E-01[ 0.691E-02, 0.160E-01] d Energy = 0.1208850E-01-0.638E-03 d Force =-0.3577996E+02[-0.357E+02,-0.358E+02] d Ewald =-0.3578000E+02 0.465E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5149218E-01 (-0.1930441E+01) number of electron 479.9999983 magnetization augmentation part 17.4918388 magnetization free energy = -0.640438029950E+03 energy without entropy= -0.640438029950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4307329E-01 (-0.4760594E-01) number of electron 479.9999983 magnetization augmentation part 17.4932627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7929 0.7929 free energy = -0.640481103236E+03 energy without entropy= -0.640481103236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2063433E-02 (-0.6810798E-03) number of electron 479.9999983 magnetization augmentation part 17.4910535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5046 1.0445 1.9647 free energy = -0.640479039803E+03 energy without entropy= -0.640479039803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.8747924E-03 (-0.8571573E-03) number of electron 479.9999983 magnetization augmentation part 17.4884178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 2.1382 1.0408 0.6891 free energy = -0.640478165011E+03 energy without entropy= -0.640478165011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1034392E-03 (-0.1534035E-03) number of electron 479.9999983 magnetization augmentation part 17.4886403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 2.3956 0.8199 1.0047 1.0047 free energy = -0.640478268450E+03 energy without entropy= -0.640478268450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.4521324E-05 (-0.3793667E-04) number of electron 479.9999983 magnetization augmentation part 17.4886403 magnetization free energy = -0.640478263929E+03 energy without entropy= -0.640478263929E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0830 2 -40.0830 3 -39.5914 4 -39.5914 5 -39.0712 6 -39.0712 7 -42.9947 8 -42.9947 9 -43.6796 10 -43.6796 11 -42.7352 12 -42.7352 13 -97.6689 14 -97.6689 15 -97.7732 16 -97.7732 17 -96.5850 18 -96.5850 19 -97.5557 20 -97.5557 21 -96.8500 22 -96.8500 23 -97.4730 24 -97.4730 25 -96.6950 26 -96.6950 27 -97.9058 28 -97.9058 29 -97.8412 30 -97.8412 31 -79.6694 32 -79.6694 33 -79.2047 34 -79.2047 35 -79.0657 36 -79.0657 37 -78.9133 38 -78.9133 39 -79.6910 40 -79.6910 41 -78.3741 42 -78.3741 43 -79.6306 44 -79.6306 45 -79.1554 46 -79.1554 47 -79.4627 48 -79.4627 49 -78.7324 50 -78.7324 51 -80.1977 52 -80.1977 53 -78.9068 54 -78.9068 55 -79.7332 56 -79.7332 57 -78.8669 58 -78.8669 59 -79.5419 60 -79.5419 61 -78.6324 62 -78.6324 63 -79.3826 64 -79.3826 65 -78.6639 66 -78.6639 67 -42.9425 68 -42.9425 69 -42.9354 70 -42.9354 71 -42.7602 72 -42.7602 73 -42.7456 74 -42.7456 75 -42.4449 76 -42.4449 77 -42.0701 78 -42.0701 79 -42.6494 80 -42.6494 81 -42.5129 82 -42.5129 83 -41.5108 84 -41.5108 85 -43.1153 86 -43.1153 87 -41.6122 88 -41.6122 89 -43.2433 90 -43.2433 91 -42.6070 92 -42.6070 93 -43.1477 94 -43.1477 95 -43.0859 96 -43.0859 97 -43.0742 98 -43.0742 99 -42.6927 100 -42.6927 101 -42.2331 102 -42.2331 103 -41.9507 104 -41.9507 105 -43.0200 106 -43.0200 107 -42.8565 108 -42.8565 109 -44.0240 110 -44.0240 111 -42.0887 112 -42.0887 113 -43.5708 114 -43.5708 115 -42.5283 116 -42.5283 117 -42.7959 118 -42.7959 119 -42.3382 120 -42.3382 121 -42.9369 122 -42.9369 123 -41.9495 124 -41.9495 125 -42.9434 126 -42.9434 127 -42.9832 128 -42.9832 129 -41.9660 130 -41.9660 131 -42.7456 132 -42.7456 133 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2.22600 4.11148 0.034998 0.002642 -0.021492 12.05479 7.32500 4.11148 0.034998 -0.002642 -0.021492 1.16433 7.02439 6.49433 0.040540 -0.001930 -0.032334 9.22383 2.52661 6.49433 0.040540 0.001930 -0.032334 1.41126 7.25956 10.68948 -0.000929 -0.014942 -0.000703 9.47076 2.29144 10.68948 -0.000929 0.014942 -0.000703 4.06423 2.34702 8.53137 0.037264 0.151276 -0.033592 12.12373 7.20398 8.53137 0.037264 -0.151276 -0.033592 6.76596 7.21415 5.08046 0.040553 0.019705 0.015410 14.82546 2.33685 5.08046 0.040553 -0.019705 0.015410 6.80248 7.23995 12.12934 0.021937 -0.001923 0.043478 14.86198 2.31105 12.12934 0.021937 0.001923 0.043478 11.91914 2.34509 8.37416 -0.023087 0.010665 0.041195 3.85964 7.20591 8.37416 -0.023087 -0.010665 0.041195 2.40829 9.19754 4.62751 0.014308 -0.018049 -0.007022 10.46779 0.35346 4.62751 0.014308 0.018049 -0.007022 2.82258 5.06804 12.25025 0.009087 0.005011 -0.014958 10.88208 4.48296 12.25025 0.009087 -0.005011 -0.014958 2.62748 4.79124 4.79194 -0.015858 -0.003501 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7.02350 -0.026822 -0.051401 -0.010538 7.19390 9.11865 10.24989 -0.092384 -0.028062 0.145679 15.25340 0.43235 10.24989 -0.092384 0.028062 0.145679 6.61772 4.61037 5.68675 -0.052369 -0.070329 -0.087827 14.67722 4.94063 5.68675 -0.052369 0.070329 -0.087827 6.68314 0.41959 11.47134 -0.023067 0.077893 0.068085 14.74264 9.13141 11.47134 -0.023067 -0.077893 0.068085 ----------------------------------------------------------------------------------- total drift: -0.187278 -0.000000 -0.087854 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1447417259 eV energy without entropy= -648.1447417259 energy(sigma->0) = -648.14474173 d Force =-0.5759933E-02[-0.253E-01, 0.138E-01] d Energy =-0.5665532E-02-0.944E-04 d Force =-0.7126386E+02[-0.711E+02,-0.715E+02] d Ewald =-0.7126419E+02 0.330E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4526357E-02 (-0.8063791E+00) number of electron 480.0000010 magnetization augmentation part 17.4885634 magnetization free energy = -0.640473742093E+03 energy without entropy= -0.640473742093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1768976E-01 (-0.1967570E-01) number of electron 480.0000010 magnetization augmentation part 17.4891609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7844 0.7844 free energy = -0.640491431850E+03 energy without entropy= -0.640491431850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9275755E-03 (-0.2909608E-03) number of electron 480.0000010 magnetization augmentation part 17.4886392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4981 1.0478 1.9484 free energy = -0.640490504274E+03 energy without entropy= -0.640490504274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4034998E-03 (-0.3988657E-03) number of electron 480.0000010 magnetization augmentation part 17.4883855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2693 2.1281 1.0362 0.6435 free energy = -0.640490100774E+03 energy without entropy= -0.640490100774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3504034E-04 (-0.6989729E-04) number of electron 480.0000010 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.65360 -8.73714 -8.26441 0.00000 0.00000 0.00739 ------------------------------------------------------------------------------------- Total -10.38313 -13.20459 -2.99615 0.00000 0.00000 -1.11534 in kB -4.15603 -5.28537 -1.19926 0.00000 0.00000 -0.44644 external pressure = -3.55 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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2.22556 4.10584 0.041662 0.004666 -0.008389 12.05014 7.32544 4.10584 0.041662 -0.004666 -0.008389 1.15974 7.02658 6.49623 0.037240 0.000707 -0.029056 9.21924 2.52442 6.49623 0.037240 -0.000707 -0.029056 1.41025 7.25909 10.68730 0.000925 -0.011526 0.002341 9.46975 2.29191 10.68730 0.000925 0.011526 0.002341 4.06509 2.34852 8.53489 0.024721 0.122891 -0.043083 12.12459 7.20248 8.53489 0.024721 -0.122891 -0.043083 6.76345 7.21390 5.07548 0.034626 0.016849 0.024077 14.82295 2.33710 5.07548 0.034626 -0.016849 0.024077 6.80416 7.23764 12.13122 0.012278 0.008044 0.031351 14.86366 2.31336 12.13122 0.012278 -0.008044 0.031351 11.91707 2.34527 8.37493 -0.013728 0.012960 0.031857 3.85757 7.20573 8.37493 -0.013728 -0.012960 0.031857 2.40924 9.19180 4.63061 0.012327 -0.006024 -0.007313 10.46874 0.35920 4.63061 0.012327 0.006024 -0.007313 2.82049 5.06855 12.24775 0.011704 0.001731 -0.011005 10.87999 4.48245 12.24775 0.011704 -0.001731 -0.011005 2.61925 4.78888 4.79812 -0.007039 -0.000178 -0.013487 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-0.010956 0.058764 0.069328 15.03263 9.14441 4.24148 -0.010956 -0.058764 0.069328 5.48281 6.54291 9.82225 -0.075574 0.010920 -0.051918 13.54231 3.00809 9.82225 -0.075574 -0.010920 -0.051918 5.40233 7.95972 7.23430 -0.028956 0.011072 0.017274 13.46183 1.59128 7.23430 -0.028956 -0.011072 0.017274 6.86630 5.74485 9.83381 -0.050462 0.037119 0.028626 14.92580 3.80615 9.83381 -0.050462 -0.037119 0.028626 6.80432 8.74232 7.26944 0.006858 0.013496 -0.001571 14.86382 0.80868 7.26944 0.006858 -0.013496 -0.001571 9.33228 6.05132 11.95650 -0.003695 0.022071 -0.009997 1.27278 3.49968 11.95650 -0.003695 -0.022071 -0.009997 9.20141 8.40510 5.38134 0.029391 0.026314 0.052566 1.14191 1.14590 5.38134 0.029391 -0.026314 0.052566 9.17414 7.27800 6.50576 -0.011819 0.089617 -0.031854 1.11464 2.27300 6.50576 -0.011819 -0.089617 -0.031854 9.44087 7.61529 11.80343 0.012480 0.005811 -0.007406 1.38137 1.93571 11.80343 0.012480 -0.005811 -0.007406 7.09220 5.27383 7.02454 -0.004695 0.021868 0.009647 15.15170 4.27717 7.02454 -0.004695 -0.021868 0.009647 7.19353 9.11863 10.25190 -0.026856 -0.008877 0.028176 15.25303 0.43237 10.25190 -0.026856 0.008877 0.028176 6.62054 4.61150 5.68378 -0.041016 -0.046671 -0.048337 14.68004 4.93950 5.68378 -0.041016 0.046671 -0.048337 6.68198 0.41835 11.47476 -0.011359 0.040925 0.035027 14.74148 9.13265 11.47476 -0.011359 -0.040925 0.035027 ----------------------------------------------------------------------------------- total drift: -0.258236 -0.000000 -0.011533 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1529738813 eV energy without entropy= -648.1529738813 energy(sigma->0) = -648.15297388 d Force = 0.8107230E-02[-0.180E-03, 0.164E-01] d Energy = 0.8232155E-02-0.125E-03 d Force = 0.4607251E+02[ 0.462E+02, 0.460E+02] d Ewald = 0.4607260E+02-0.864E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1848509E-02 (-0.4852497E-01) number of electron 480.0000002 magnetization augmentation part 17.4887514 magnetization free energy = -0.640491949284E+03 energy without entropy= -0.640491949284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1051931E-02 (-0.1150427E-02) number of electron 480.0000002 magnetization augmentation part 17.4888308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7581 0.7581 free energy = -0.640493001215E+03 energy without entropy= -0.640493001215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.6498153E-04 (-0.1696249E-04) number of electron 480.0000002 magnetization augmentation part 17.4888308 magnetization free energy = -0.640492936233E+03 energy without entropy= -0.640492936233E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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-.679E+01 0.392E+01 0.856E-03 -.502E-03 -.380E-03 0.795E+01 -.692E+02 -.117E+03 -.850E+01 0.763E+02 0.120E+03 0.528E+00 -.703E+01 -.281E+01 0.691E-03 -.685E-03 0.233E-02 0.795E+01 0.692E+02 -.117E+03 -.850E+01 -.763E+02 0.120E+03 0.528E+00 0.703E+01 -.281E+01 0.691E-03 0.685E-03 0.233E-02 ----------------------------------------------------------------------------------------------- -.366E+02 -.131E-09 -.130E+03 0.426E-13 0.114E-12 -.361E-11 0.360E+02 0.000E+00 0.130E+03 0.244E+00 0.856E-12 -.459E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.99204 2.22570 4.10713 0.039869 0.001740 -0.016077 12.05154 7.32530 4.10713 0.039869 -0.001740 -0.016077 1.16109 7.02607 6.49557 0.036332 -0.000560 -0.028773 9.22059 2.52493 6.49557 0.036332 0.000560 -0.028773 1.41050 7.25912 10.68783 0.000847 -0.011479 0.001522 9.47000 2.29188 10.68783 0.000847 0.011479 0.001522 4.06506 2.34902 8.53375 0.023623 0.114913 -0.038857 12.12456 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----------------------------------------------------------------------------------- total drift: -0.332058 -0.000000 -0.031686 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1565077302 eV energy without entropy= -648.1565077302 energy(sigma->0) = -648.15650773 d Force = 0.3567670E-02[ 0.313E-02, 0.400E-02] d Energy = 0.3533849E-02 0.338E-04 d Force =-0.1155852E+02[-0.116E+02,-0.116E+02] d Ewald =-0.1155852E+02-0.705E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003534 1 .order -0.003568 -0.004003 -0.003133 (g-gl).g = 0.437E-01 g.g = 0.273E-01 gl.gl = 0.862E-01 g(Force) = 0.273E-01 g(Stress)= 0.000E+00 ortho = 0.582E-03 gamma = 0.50662 trial = 0.14486 opt step = 0.57945 (harmonic = 0.66644) maximal distance =0.01401990 next E = -648.162181 (d E = -0.00921) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.6071663E-02 (-0.4335870E+00) number of electron 479.9999982 magnetization augmentation part 17.4893465 magnetization free energy = -0.640486929552E+03 energy without entropy= -0.640486929552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9565655E-02 (-0.1056626E-01) number of electron 479.9999982 magnetization augmentation part 17.4898285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8060 0.8060 free energy = -0.640496495206E+03 energy without entropy= -0.640496495206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4439586E-03 (-0.1627881E-03) number of electron 479.9999982 magnetization augmentation part 17.4893282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4858 1.0505 1.9211 free energy = -0.640496051247E+03 energy without entropy= -0.640496051247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1740825E-03 (-0.1680910E-03) number of electron 479.9999982 magnetization augmentation part 17.4882586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3205 2.1626 1.0406 0.7582 free energy = -0.640495877165E+03 energy without entropy= -0.640495877165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2888124E-04 (-0.3159247E-04) number of electron 479.9999982 magnetization augmentation part 17.4882586 magnetization free energy = -0.640495906046E+03 energy without entropy= -0.640495906046E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0844 2 -40.0844 3 -39.5898 4 -39.5898 5 -39.0700 6 -39.0700 7 -42.9981 8 -42.9981 9 -43.6775 10 -43.6775 11 -42.7343 12 -42.7343 13 -97.6764 14 -97.6764 15 -97.7769 16 -97.7769 17 -96.5816 18 -96.5816 19 -97.5517 20 -97.5517 21 -96.8531 22 -96.8531 23 -97.4776 24 -97.4776 25 -96.7043 26 -96.7043 27 -97.8948 28 -97.8948 29 -97.8330 30 -97.8330 31 -79.6627 32 -79.6627 33 -79.2101 34 -79.2101 35 -79.0811 36 -79.0811 37 -78.8988 38 -78.8988 39 -79.6945 40 -79.6945 41 -78.3859 42 -78.3859 43 -79.6294 44 -79.6294 45 -79.1609 46 -79.1609 47 -79.4632 48 -79.4632 49 -78.7301 50 -78.7301 51 -80.1949 52 -80.1949 53 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-0.002414 -0.031943 0.022904 7.19313 9.11840 10.25077 -0.001766 -0.006822 -0.022164 15.25263 0.43260 10.25077 -0.001766 0.006822 -0.022164 6.61671 4.60912 5.68525 -0.041888 0.019731 -0.025766 14.67621 4.94188 5.68525 -0.041888 -0.019731 -0.025766 6.68277 0.42068 11.47248 -0.010699 -0.038262 0.006164 14.74227 9.13032 11.47248 -0.010699 0.038262 0.006164 ----------------------------------------------------------------------------------- total drift: -0.243913 -0.000000 -0.114047 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1616829715 eV energy without entropy= -648.1616829715 energy(sigma->0) = -648.16168297 d Force = 0.5229227E-02[ 0.106E-02, 0.940E-02] d Energy = 0.5175241E-02 0.540E-04 d Force =-0.3462100E+02[-0.346E+02,-0.347E+02] d Ewald =-0.3462098E+02-0.199E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.3134917E-02 (-0.8801904E-01) number of electron 479.9999975 magnetization augmentation part 17.4892545 magnetization free energy = -0.640499012082E+03 energy without entropy= -0.640499012082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1999062E-02 (-0.2220728E-02) number of electron 479.9999975 magnetization augmentation part 17.4899111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8241 0.8241 free energy = -0.640501011144E+03 energy without entropy= -0.640501011144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7152448E-04 (-0.3700456E-04) number of electron 479.9999975 magnetization augmentation part 17.4899111 magnetization free energy = -0.640500939620E+03 energy without entropy= -0.640500939620E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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10.83542 0.018984 0.028289 0.041753 3.79838 3.95935 10.83542 0.018984 -0.028289 0.041753 11.47795 9.00220 6.37919 0.016660 0.028812 -0.017864 3.41845 0.54880 6.37919 0.016660 -0.028812 -0.017864 5.10662 3.05320 10.84083 -0.083496 0.029495 -0.026827 13.16612 6.49780 10.84083 -0.083496 -0.029495 -0.026827 4.93623 0.51418 6.71905 -0.017011 -0.015550 -0.008556 12.99573 9.03682 6.71905 -0.017011 0.015550 -0.008556 0.43622 0.82058 13.50296 -0.069796 -0.001197 0.016890 8.49572 8.73042 13.50296 -0.069796 0.001197 0.016890 0.58835 3.70651 3.95741 -0.068802 0.028148 -0.014486 8.64785 5.84449 3.95741 -0.068802 -0.028148 -0.014486 7.39421 5.05739 3.54075 -0.016102 0.050293 -0.037965 15.45371 4.49361 3.54075 -0.016102 -0.050293 -0.037965 7.10120 9.28587 13.91064 0.037065 -0.029767 -0.021904 15.16070 0.26513 13.91064 0.037065 0.029767 -0.021904 12.30321 3.34372 4.55152 -0.022867 0.010232 0.001394 4.24371 6.20728 4.55152 -0.022867 -0.010232 0.001394 12.28411 1.29920 12.62845 0.017419 -0.019549 0.009236 4.22461 8.25180 12.62845 0.017419 0.019549 0.009236 4.18949 6.67777 12.57660 -0.003528 -0.015700 0.011769 12.24899 2.87323 12.57660 -0.003528 0.015700 0.011769 4.19059 7.75847 4.39398 0.030852 -0.019519 -0.019397 12.25009 1.79253 4.39398 0.030852 0.019519 -0.019397 5.87679 5.33216 13.72431 0.004381 -0.006407 -0.015430 13.93629 4.21884 13.72431 0.004381 0.006407 -0.015430 7.55746 9.03309 3.15488 0.027335 -0.084195 -0.045125 15.61696 0.51791 3.15488 0.027335 0.084195 -0.045125 6.78930 4.50830 12.77070 -0.006984 0.010330 -0.011943 14.84880 5.04270 12.77070 -0.006984 -0.010330 -0.011943 6.97776 0.40305 4.24436 -0.017761 -0.004433 0.046905 15.03726 9.14795 4.24436 -0.017761 0.004433 0.046905 5.47868 6.54378 9.82349 0.015882 -0.007742 -0.000403 13.53818 3.00722 9.82349 0.015882 0.007742 -0.000403 5.40133 7.95915 7.23659 -0.023939 0.026006 0.001647 13.46083 1.59185 7.23659 -0.023939 -0.026006 0.001647 6.86152 5.74349 9.83576 -0.005906 -0.004530 -0.007483 14.92102 3.80751 9.83576 -0.005906 0.004530 -0.007483 6.80073 8.74649 7.26891 -0.002193 0.009687 -0.013045 14.86023 0.80451 7.26891 -0.002193 -0.009687 -0.013045 9.33233 6.05233 11.95378 -0.016636 0.017909 -0.010232 1.27283 3.49867 11.95378 -0.016636 -0.017909 -0.010232 9.20181 8.40553 5.38466 -0.001945 -0.033939 0.078750 1.14231 1.14547 5.38466 -0.001945 0.033939 0.078750 9.17539 7.29096 6.52216 0.022135 0.059562 0.040964 1.11589 2.26004 6.52216 0.022135 -0.059562 0.040964 9.43981 7.61566 11.80398 -0.018525 -0.022866 -0.019841 1.38031 1.93534 11.80398 -0.018525 0.022866 -0.019841 7.09295 5.27063 7.02384 0.000623 0.026358 0.027388 15.15245 4.28037 7.02384 0.000623 -0.026358 0.027388 7.19299 9.11825 10.25017 0.010096 0.000198 -0.044876 15.25249 0.43275 10.25017 0.010096 -0.000198 -0.044876 6.61503 4.60858 5.68543 -0.037862 0.016967 -0.024455 14.67453 4.94242 5.68543 -0.037862 -0.016967 -0.024455 6.68290 0.42099 11.47183 -0.010256 -0.030720 0.003236 14.74240 9.13001 11.47183 -0.010256 0.030720 0.003236 ----------------------------------------------------------------------------------- total drift: -0.180940 -0.000000 -0.080434 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1677170897 eV energy without entropy= -648.1677170897 energy(sigma->0) = -648.16771709 d Force = 0.6010888E-02[ 0.522E-02, 0.681E-02] d Energy = 0.6034118E-02-0.232E-04 d Force =-0.1630191E+02[-0.163E+02,-0.163E+02] d Ewald =-0.1630191E+02 0.131E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006034 1 .order -0.006011 -0.006805 -0.005216 (g-gl).g = 0.217E-01 g.g = 0.274E-01 gl.gl = 0.273E-01 g(Force) = 0.274E-01 g(Stress)= 0.000E+00 ortho = 0.244E-02 gamma = 0.79256 trial = 0.23178 opt step = 0.92712 (harmonic = 0.99260) maximal distance =0.01721940 next E = -648.176255 (d E = -0.01457) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1004045E-01 (-0.7858861E+00) number of electron 479.9999968 magnetization augmentation part 17.4914471 magnetization free energy = -0.640490970692E+03 energy without entropy= -0.640490970692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1718558E-01 (-0.1910147E-01) number of electron 479.9999968 magnetization augmentation part 17.4934632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8145 0.8145 free energy = -0.640508156273E+03 energy without entropy= -0.640508156273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7406887E-03 (-0.3360415E-03) number of electron 479.9999968 magnetization augmentation part 17.4920303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 1.0700 1.7987 free energy = -0.640507415584E+03 energy without entropy= -0.640507415584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2973214E-03 (-0.2749683E-03) number of electron 479.9999968 magnetization augmentation part 17.4905212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3371 2.1996 1.0239 0.7878 free energy = -0.640507118263E+03 energy without entropy= -0.640507118263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6416773E-04 (-0.5393825E-04) number of electron 479.9999968 magnetization augmentation part 17.4905212 magnetization free energy = -0.640507182430E+03 energy without entropy= -0.640507182430E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0732 2 -40.0732 3 -39.5894 4 -39.5894 5 -39.0681 6 -39.0681 7 -42.9906 8 -42.9906 9 -43.6601 10 -43.6601 11 -42.7431 12 -42.7431 13 -97.6795 14 -97.6795 15 -97.7783 16 -97.7783 17 -96.5799 18 -96.5799 19 -97.5601 20 -97.5601 21 -96.8508 22 -96.8508 23 -97.4680 24 -97.4680 25 -96.7009 26 -96.7009 27 -97.8870 28 -97.8870 29 -97.8310 30 -97.8310 31 -79.6524 32 -79.6524 33 -79.2007 34 -79.2007 35 -79.1076 36 -79.1076 37 -78.8612 38 -78.8612 39 -79.6823 40 -79.6823 41 -78.3968 42 -78.3968 43 -79.6441 44 -79.6441 45 -79.1784 46 -79.1784 47 -79.4651 48 -79.4651 49 -78.7329 50 -78.7329 51 -80.1965 52 -80.1965 53 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-42.3844 134 -42.3844 135 -42.8342 136 -42.8342 137 -41.9365 138 -41.9365 E-fermi : -3.9494 XC(G=0): -3.6446 alpha+bet : -2.6498 Fermi energy: -3.9493882817 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7954 2.00000 2 -32.7954 2.00000 3 -32.3057 2.00000 4 -32.3057 2.00000 5 -31.7868 2.00000 6 -31.7868 2.00000 7 -24.8396 2.00000 8 -24.8393 2.00000 9 -24.4666 2.00000 10 -24.4414 2.00000 11 -24.3847 2.00000 12 -24.3474 2.00000 13 -24.2795 2.00000 14 -24.2726 2.00000 15 -24.1875 2.00000 16 -24.1672 2.00000 17 -24.0386 2.00000 18 -24.0353 2.00000 19 -23.9981 2.00000 20 -23.9909 2.00000 21 -23.9436 2.00000 22 -23.9405 2.00000 23 -23.8654 2.00000 24 -23.8647 2.00000 25 -23.8599 2.00000 26 -23.8596 2.00000 27 -23.6996 2.00000 28 -23.6994 2.00000 29 -23.5983 2.00000 30 -23.5980 2.00000 31 -23.4809 2.00000 32 -23.4809 2.00000 33 -23.4465 2.00000 34 -23.4463 2.00000 35 -23.2894 2.00000 36 -23.2892 2.00000 37 -23.2477 2.00000 38 -23.2459 2.00000 39 -23.1917 2.00000 40 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-8.5395 2.00000 140 -8.4885 2.00000 141 -8.4224 2.00000 142 -8.3833 2.00000 143 -8.3192 2.00000 144 -8.2182 2.00000 145 -8.1360 2.00000 146 -8.1298 2.00000 147 -8.0543 2.00000 148 -8.0504 2.00000 149 -8.0222 2.00000 150 -7.9162 2.00000 151 -7.2334 2.00000 152 -7.2189 2.00000 153 -7.0821 2.00000 154 -7.0728 2.00000 155 -6.9526 2.00000 156 -6.9420 2.00000 157 -6.7894 2.00000 158 -6.7804 2.00000 159 -6.7476 2.00000 160 -6.7144 2.00000 161 -6.5138 2.00000 162 -6.4708 2.00000 163 -6.4351 2.00000 164 -6.3879 2.00000 165 -6.3744 2.00000 166 -6.3542 2.00000 167 -6.2929 2.00000 168 -6.2827 2.00000 169 -6.2308 2.00000 170 -6.1968 2.00000 171 -6.0861 2.00000 172 -6.0796 2.00000 173 -5.9909 2.00000 174 -5.9076 2.00000 175 -5.8802 2.00000 176 -5.8511 2.00000 177 -5.8342 2.00000 178 -5.8220 2.00000 179 -5.7970 2.00000 180 -5.7230 2.00000 181 -5.7018 2.00000 182 -5.6853 2.00000 183 -5.6728 2.00000 184 -5.6576 2.00000 185 -5.6509 2.00000 186 -5.6399 2.00000 187 -5.6257 2.00000 188 -5.6062 2.00000 189 -5.5927 2.00000 190 -5.5648 2.00000 191 -5.5585 2.00000 192 -5.5458 2.00000 193 -5.5309 2.00000 194 -5.5177 2.00000 195 -5.4935 2.00000 196 -5.4859 2.00000 197 -5.4613 2.00000 198 -5.4418 2.00000 199 -5.4386 2.00000 200 -5.4226 2.00000 201 -5.4129 2.00000 202 -5.4073 2.00000 203 -5.3934 2.00000 204 -5.3799 2.00000 205 -5.3798 2.00000 206 -5.3683 2.00000 207 -5.3620 2.00000 208 -5.3334 2.00000 209 -5.3060 2.00000 210 -5.3053 2.00000 211 -5.2794 2.00000 212 -5.2717 2.00000 213 -5.2662 2.00000 214 -5.2557 2.00000 215 -5.2343 2.00000 216 -5.2097 2.00000 217 -5.1903 2.00000 218 -5.1883 2.00000 219 -5.1729 2.00000 220 -5.1590 2.00000 221 -5.0778 2.00000 222 -5.0434 2.00000 223 -4.7803 2.00000 224 -4.7432 2.00000 225 -4.6285 2.00000 226 -4.6167 2.00000 227 -4.5842 2.00000 228 -4.5643 2.00000 229 -4.5040 2.00000 230 -4.4760 2.00000 231 -4.4490 2.00000 232 -4.4344 2.00000 233 -4.4020 2.00000 234 -4.3791 2.00000 235 -4.3262 2.00000 236 -4.3080 2.00000 237 -4.2538 2.00000 238 -4.2134 2.00000 239 -4.1982 2.00000 240 -4.1909 2.00000 241 -0.1055 0.00000 242 0.5388 0.00000 243 0.7093 0.00000 244 0.8631 0.00000 245 1.2948 0.00000 246 1.3686 0.00000 247 1.5995 0.00000 248 1.6586 0.00000 249 1.7059 0.00000 250 1.8510 0.00000 251 2.0523 0.00000 252 2.1420 0.00000 253 2.1770 0.00000 254 2.2230 0.00000 255 2.3176 0.00000 256 2.3270 0.00000 257 2.3574 0.00000 258 2.4108 0.00000 259 2.4124 0.00000 260 2.5339 0.00000 261 2.5582 0.00000 262 2.5776 0.00000 263 2.6386 0.00000 264 2.6405 0.00000 265 2.7070 0.00000 266 2.7239 0.00000 267 2.7653 0.00000 268 2.8549 0.00000 269 2.8684 0.00000 270 2.9468 0.00000 271 2.9844 0.00000 272 2.9857 0.00000 273 3.0089 0.00000 274 3.0854 0.00000 275 3.1227 0.00000 276 3.1589 0.00000 277 3.1653 0.00000 278 3.1673 0.00000 279 3.1969 0.00000 280 3.2316 0.00000 281 3.3209 0.00000 282 3.3284 0.00000 283 3.3525 0.00000 284 3.3576 0.00000 285 3.3707 0.00000 286 3.4126 0.00000 287 3.4385 0.00000 288 3.4441 0.00000 289 3.4708 0.00000 290 3.4789 0.00000 291 3.5654 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4.14734 1.10467 6.75065 0.047292 0.016392 -0.023070 12.20684 8.44633 6.75065 0.047292 -0.016392 -0.023070 4.36242 3.37032 10.25289 -0.052701 0.057507 -0.034466 12.42192 6.18068 10.25289 -0.052701 -0.057507 -0.034466 7.73536 5.98401 3.61211 0.113716 0.110122 0.071840 15.79486 3.56699 3.61211 0.113716 -0.110122 0.071840 7.57756 8.45279 13.72981 -0.119105 0.031015 0.054253 15.63706 1.09821 13.72981 -0.119105 -0.031015 0.054253 4.83080 7.00313 4.42234 -0.009150 0.079526 -0.022923 12.89030 2.54787 4.42234 -0.009150 -0.079526 -0.022923 4.80067 7.45812 12.68930 -0.002881 0.009552 0.001316 12.86017 2.09288 12.68930 -0.002881 -0.009552 0.001316 6.94704 9.02485 3.91340 0.034449 -0.052433 -0.069549 15.00654 0.52615 3.91340 0.034449 0.052433 -0.069549 6.66688 5.41575 13.15921 0.015723 -0.023035 0.014244 14.72638 4.13525 13.15921 0.015723 0.023035 0.014244 6.06923 8.43944 6.66296 -0.063912 -0.018607 0.026946 14.12873 1.11156 6.66296 -0.063912 0.018607 0.026946 6.29669 6.37751 10.33655 -0.042090 0.037425 0.027559 14.35619 3.17349 10.33655 -0.042090 -0.037425 0.027559 8.73191 7.58436 5.70104 0.026388 0.091697 -0.182081 0.67241 1.96664 5.70104 0.026388 -0.091697 -0.182081 8.81275 6.85331 11.68408 -0.056032 0.009210 -0.008204 0.75325 2.69769 11.68408 -0.056032 -0.009210 -0.008204 6.62150 5.46765 6.17474 0.007102 -0.013966 -0.014366 14.68100 4.08335 6.17474 0.007102 0.013966 -0.014366 6.73159 9.04640 11.10986 -0.061619 0.004900 0.095670 14.79109 0.50460 11.10986 -0.061619 -0.004900 0.095670 9.54048 6.30417 8.52898 0.012078 0.074485 -0.033001 1.48098 3.24683 8.52898 0.012078 -0.074485 -0.033001 9.49718 7.89823 8.58999 0.041854 -0.036759 -0.012092 1.43768 1.65277 8.58999 0.041854 0.036759 -0.012092 6.65224 3.08893 8.53182 -0.030216 -0.037273 -0.000440 14.71174 6.46207 8.53182 -0.030216 0.037273 -0.000440 6.70396 1.51932 8.55780 0.015247 0.012983 -0.011360 14.76346 8.03168 8.55780 0.015247 -0.012983 -0.011360 11.63166 5.24678 6.62448 0.009322 -0.029471 -0.011482 3.57216 4.30422 6.62448 0.009322 0.029471 -0.011482 11.61367 9.00016 10.50246 -0.016356 -0.051011 -0.034168 3.55417 0.55084 10.50246 -0.016356 0.051011 -0.034168 4.12154 5.01015 7.91623 -0.015158 -0.060370 -0.052175 12.18104 4.54085 7.91623 -0.015158 0.060370 -0.052175 3.91141 9.24615 9.21871 -0.004408 -0.067365 -0.071091 11.97091 0.30485 9.21871 -0.004408 0.067365 -0.071091 11.85817 5.59407 10.83411 0.021087 0.037140 0.015726 3.79867 3.95693 10.83411 0.021087 -0.037140 0.015726 11.47880 9.00193 6.37523 0.021219 0.015314 -0.007099 3.41930 0.54907 6.37523 0.021219 -0.015314 -0.007099 5.10298 3.05210 10.83914 -0.008153 -0.010868 0.006434 13.16248 6.49890 10.83914 -0.008153 0.010868 0.006434 4.93663 0.51266 6.71706 -0.042634 0.007342 0.000337 12.99613 9.03834 6.71706 -0.042634 -0.007342 0.000337 0.43523 0.82220 13.50290 0.018993 -0.027720 -0.002415 8.49473 8.72880 13.50290 0.018993 0.027720 -0.002415 0.58782 3.71556 3.96332 -0.095846 0.017029 -0.025249 8.64732 5.83544 3.96332 -0.095846 -0.017029 -0.025249 7.38624 5.06741 3.53821 -0.057740 -0.070694 -0.043500 15.44574 4.48359 3.53821 -0.057740 0.070694 -0.043500 7.10091 9.28630 13.90788 0.065115 -0.073368 -0.029509 15.16041 0.26470 13.90788 0.065115 0.073368 -0.029509 12.30902 3.34242 4.55031 -0.007430 -0.005631 -0.001601 4.24952 6.20858 4.55031 -0.007430 0.005631 -0.001601 12.28503 1.29490 12.63171 0.002042 -0.016719 0.004452 4.22553 8.25610 12.63171 0.002042 0.016719 0.004452 4.18821 6.68050 12.57759 -0.015145 -0.013414 0.009042 12.24771 2.87050 12.57759 -0.015145 0.013414 0.009042 4.19896 7.76055 4.39031 0.071808 -0.066475 -0.016956 12.25846 1.79045 4.39031 0.071808 0.066475 -0.016956 5.87546 5.33501 13.71924 -0.006504 -0.006176 -0.005549 13.93496 4.21599 13.71924 -0.006504 0.006176 -0.005549 7.55788 9.02765 3.15485 -0.032387 -0.063159 0.036623 15.61738 0.52335 3.15485 -0.032387 0.063159 0.036623 6.79078 4.50915 12.77070 -0.006772 0.034503 -0.008952 14.85028 5.04185 12.77070 -0.006772 -0.034503 -0.008952 6.98053 0.39950 4.24749 -0.000706 0.102761 0.067500 15.04003 9.15150 4.24749 -0.000706 -0.102761 0.067500 5.47626 6.54420 9.82452 -0.004071 -0.003720 -0.017977 13.53576 3.00680 9.82452 -0.004071 0.003720 -0.017977 5.39978 7.95918 7.23847 0.000955 0.049455 -0.016861 13.45928 1.59182 7.23847 0.000955 -0.049455 -0.016861 6.85777 5.74256 9.83715 0.011315 -0.021821 -0.025979 14.91727 3.80844 9.83715 0.011315 0.021821 -0.025979 6.79778 8.74962 7.26788 0.036993 0.027043 0.027252 14.85728 0.80138 7.26788 0.036993 -0.027043 0.027252 9.33171 6.05394 11.95142 0.013686 -0.033450 0.006683 1.27221 3.49706 11.95142 0.013686 0.033450 0.006683 9.20237 8.40542 5.38904 -0.049091 -0.098357 0.092066 1.14287 1.14558 5.38904 -0.049091 0.098357 0.092066 9.17664 7.30224 6.53446 0.047659 0.017090 0.115465 1.11714 2.24876 6.53446 0.047659 -0.017090 0.115465 9.43816 7.61486 11.80384 0.035804 0.038649 -0.014438 1.37866 1.93614 11.80384 0.035804 -0.038649 -0.014438 7.09344 5.26913 7.02393 0.011075 0.009428 0.040863 15.15294 4.28187 7.02393 0.011075 -0.009428 0.040863 7.19254 9.11780 10.24836 0.046499 0.021046 -0.115138 15.25204 0.43320 10.24836 0.046499 -0.021046 -0.115138 6.60998 4.60698 5.68596 -0.025518 0.008117 -0.019834 14.66948 4.94402 5.68596 -0.025518 -0.008117 -0.019834 6.68329 0.42192 11.46987 -0.008329 -0.009765 -0.007401 14.74279 9.12908 11.46987 -0.008329 0.009765 -0.007401 ----------------------------------------------------------------------------------- total drift: -0.238679 -0.000000 -0.056687 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1769820519 eV energy without entropy= -648.1769820519 energy(sigma->0) = -648.17698205 d Force = 0.8870431E-02[ 0.209E-02, 0.156E-01] d Energy = 0.9264962E-02-0.395E-03 d Force =-0.4879748E+02[-0.487E+02,-0.489E+02] d Ewald =-0.4879753E+02 0.482E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2893063E-02 (-0.1101347E+00) number of electron 479.9999967 magnetization augmentation part 17.4914103 magnetization free energy = -0.640510011326E+03 energy without entropy= -0.640510011326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2590105E-02 (-0.2867732E-02) number of electron 479.9999967 magnetization augmentation part 17.4920885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8278 0.8278 free energy = -0.640512601431E+03 energy without entropy= -0.640512601431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9948665E-04 (-0.4425052E-04) number of electron 479.9999967 magnetization augmentation part 17.4920885 magnetization free energy = -0.640512501945E+03 energy without entropy= -0.640512501945E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0716 2 -40.0716 3 -39.5895 4 -39.5895 5 -39.0677 6 -39.0677 7 -42.9914 8 -42.9914 9 -43.6568 10 -43.6568 11 -42.7440 12 -42.7440 13 -97.6804 14 -97.6804 15 -97.7730 16 -97.7730 17 -96.5792 18 -96.5792 19 -97.5615 20 -97.5615 21 -96.8513 22 -96.8513 23 -97.4691 24 -97.4691 25 -96.6988 26 -96.6988 27 -97.8899 28 -97.8899 29 -97.8295 30 -97.8295 31 -79.6639 32 -79.6639 33 -79.2007 34 -79.2007 35 -79.1179 36 -79.1179 37 -78.8490 38 -78.8490 39 -79.6814 40 -79.6814 41 -78.4044 42 -78.4044 43 -79.6477 44 -79.6477 45 -79.1817 46 -79.1817 47 -79.4735 48 -79.4735 49 -78.7300 50 -78.7300 51 -80.1929 52 -80.1929 53 -78.9141 54 -78.9141 55 -79.7376 56 -79.7376 57 -78.8625 58 -78.8625 59 -79.5249 60 -79.5249 61 -78.6419 62 -78.6419 63 -79.3596 64 -79.3596 65 -78.6569 66 -78.6569 67 -42.8915 68 -42.8915 69 -42.9043 70 -42.9043 71 -42.7365 72 -42.7365 73 -42.7567 74 -42.7567 75 -42.5105 76 -42.5105 77 -41.9945 78 -41.9945 79 -42.6558 80 -42.6558 81 -42.4772 82 -42.4772 83 -41.5503 84 -41.5503 85 -43.1272 86 -43.1272 87 -41.6461 88 -41.6461 89 -43.2132 90 -43.2132 91 -42.6388 92 -42.6388 93 -43.1102 94 -43.1102 95 -43.1609 96 -43.1609 97 -43.0498 98 -43.0498 99 -42.7179 100 -42.7179 101 -42.2286 102 -42.2286 103 -41.9509 104 -41.9509 105 -42.9956 106 -42.9956 107 -42.8561 108 -42.8561 109 -44.0646 110 -44.0646 111 -42.0884 112 -42.0884 113 -43.5628 114 -43.5628 115 -42.4812 116 -42.4812 117 -42.7791 118 -42.7791 119 -42.3869 120 -42.3869 121 -42.9560 122 -42.9560 123 -41.9896 124 -41.9896 125 -42.8830 126 -42.8830 127 -42.9955 128 -42.9955 129 -41.9926 130 -41.9926 131 -42.7473 132 -42.7473 133 -42.3630 134 -42.3630 135 -42.8359 136 -42.8359 137 -41.9437 138 -41.9437 E-fermi : -3.9507 XC(G=0): -3.6477 alpha+bet : -2.6498 Fermi energy: -3.9507315404 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7938 2.00000 2 -32.7938 2.00000 3 -32.3057 2.00000 4 -32.3057 2.00000 5 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154 -7.0762 2.00000 155 -6.9531 2.00000 156 -6.9427 2.00000 157 -6.7903 2.00000 158 -6.7800 2.00000 159 -6.7480 2.00000 160 -6.7155 2.00000 161 -6.5130 2.00000 162 -6.4722 2.00000 163 -6.4353 2.00000 164 -6.3902 2.00000 165 -6.3750 2.00000 166 -6.3553 2.00000 167 -6.2964 2.00000 168 -6.2846 2.00000 169 -6.2312 2.00000 170 -6.1984 2.00000 171 -6.0872 2.00000 172 -6.0804 2.00000 173 -5.9889 2.00000 174 -5.9090 2.00000 175 -5.8811 2.00000 176 -5.8483 2.00000 177 -5.8354 2.00000 178 -5.8220 2.00000 179 -5.7976 2.00000 180 -5.7220 2.00000 181 -5.6998 2.00000 182 -5.6853 2.00000 183 -5.6733 2.00000 184 -5.6549 2.00000 185 -5.6512 2.00000 186 -5.6398 2.00000 187 -5.6244 2.00000 188 -5.6064 2.00000 189 -5.5916 2.00000 190 -5.5642 2.00000 191 -5.5586 2.00000 192 -5.5469 2.00000 193 -5.5315 2.00000 194 -5.5166 2.00000 195 -5.4929 2.00000 196 -5.4852 2.00000 197 -5.4617 2.00000 198 -5.4412 2.00000 199 -5.4375 2.00000 200 -5.4242 2.00000 201 -5.4123 2.00000 202 -5.4072 2.00000 203 -5.3933 2.00000 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0.391E+01 -.814E-03 -.172E-02 -.652E-03 0.746E+01 -.690E+02 -.118E+03 -.796E+01 0.761E+02 0.120E+03 0.486E+00 -.701E+01 -.283E+01 0.254E-02 -.953E-03 0.244E-02 0.746E+01 0.690E+02 -.118E+03 -.796E+01 -.761E+02 0.120E+03 0.486E+00 0.701E+01 -.283E+01 0.254E-02 0.953E-03 0.244E-02 ----------------------------------------------------------------------------------------------- -.387E+02 -.946E-10 -.126E+03 0.285E-12 -.426E-13 -.199E-12 0.384E+02 0.000E+00 0.126E+03 0.139E+00 0.417E-11 -.187E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.00755 2.22732 4.11774 0.027980 0.001544 -0.031596 12.06705 7.32368 4.11774 0.027980 -0.001544 -0.031596 1.17629 7.02110 6.48766 0.032646 0.002725 -0.017197 9.23579 2.52990 6.48766 0.032646 -0.002725 -0.017197 1.41290 7.25843 10.69275 0.004625 -0.014311 -0.005748 9.47240 2.29257 10.69275 0.004625 0.014311 -0.005748 4.06585 2.35862 8.52199 -0.003149 -0.063521 0.038432 12.12535 7.19238 8.52199 -0.003149 0.063521 0.038432 6.77452 7.21657 5.09074 0.014752 0.006082 0.015947 14.83402 2.33443 5.09074 0.014752 -0.006082 0.015947 6.80208 7.24370 12.13046 0.011302 -0.006300 -0.003904 14.86158 2.30730 12.13046 0.011302 0.006300 -0.003904 11.92018 2.34718 8.37784 -0.018433 0.031678 0.028318 3.86068 7.20382 8.37784 -0.018433 -0.031678 0.028318 2.40857 9.20460 4.62189 0.016811 -0.023965 -0.003029 10.46807 0.34640 4.62189 0.016811 0.023965 -0.003029 2.82728 5.06776 12.25241 0.015821 0.000047 -0.017354 10.88678 4.48324 12.25241 0.015821 -0.000047 -0.017354 2.63764 4.79416 4.78137 -0.024610 -0.007125 0.005995 10.69714 4.75684 4.78137 -0.024610 0.007125 0.005995 2.48511 0.17822 12.26295 0.000626 -0.000223 0.042808 10.54461 9.37278 12.26295 0.000626 0.000223 0.042808 6.91690 2.83505 4.35037 0.037892 0.003200 0.015249 14.97640 6.71595 4.35037 0.037892 -0.003200 0.015249 6.69973 2.43793 12.05554 0.012002 0.016349 0.013161 14.75923 7.11307 12.05554 0.012002 -0.016349 0.013161 0.23929 9.43244 8.44419 0.010702 -0.000283 0.026014 8.29879 0.11856 8.44419 0.010702 0.000283 0.026014 0.17078 4.96222 8.66197 0.032449 0.003150 0.005144 8.23028 4.58878 8.66197 0.032449 -0.003150 0.005144 1.94774 2.42184 8.22461 -0.086091 0.013888 0.025517 10.00724 7.12916 8.22461 -0.086091 -0.013888 0.025517 6.13086 2.28196 8.30523 0.006970 0.001954 -0.031820 14.19036 7.26904 8.30523 0.006970 -0.001954 -0.031820 4.04481 4.13036 7.47836 -0.027464 0.045680 0.000890 12.10431 5.42064 7.47836 -0.027464 -0.045680 0.000890 3.89775 0.61258 9.56926 0.019425 0.009206 0.040363 11.95725 8.93842 9.56926 0.019425 -0.009206 0.040363 4.14783 1.10469 6.75026 0.021162 0.013214 -0.033731 12.20733 8.44631 6.75026 0.021162 -0.013214 -0.033731 4.36175 3.36985 10.25151 -0.044467 0.062922 -0.018256 12.42125 6.18115 10.25151 -0.044467 -0.062922 -0.018256 7.73652 5.98610 3.61527 0.029736 0.062624 0.035827 15.79602 3.56490 3.61527 0.029736 -0.062624 0.035827 7.57667 8.45285 13.72996 -0.059010 -0.015111 0.031357 15.63617 1.09815 13.72996 -0.059010 0.015111 0.031357 4.83377 7.00408 4.42209 -0.008333 0.021004 -0.019611 12.89327 2.54692 4.42209 -0.008333 -0.021004 -0.019611 4.80012 7.45919 12.68948 0.010671 0.001270 -0.001497 12.85962 2.09181 12.68948 0.010671 -0.001270 -0.001497 6.94729 9.02433 3.91344 0.014200 -0.031240 -0.029686 15.00679 0.52667 3.91344 0.014200 0.031240 -0.029686 6.66730 5.41637 13.15864 0.013616 -0.015456 0.015126 14.72680 4.13463 13.15864 0.013616 0.015456 0.015126 6.06771 8.44032 6.66361 -0.034362 -0.007568 0.021643 14.12721 1.11068 6.66361 -0.034362 0.007568 0.021643 6.29567 6.37839 10.33648 -0.018501 0.019903 0.025309 14.35517 3.17261 10.33648 -0.018501 -0.019903 0.025309 8.73120 7.58612 5.70402 0.041004 0.011057 -0.065477 0.67170 1.96488 5.70402 0.041004 -0.011057 -0.065477 8.81239 6.85355 11.68324 -0.049430 0.007441 -0.005229 0.75289 2.69745 11.68324 -0.049430 -0.007441 -0.005229 6.62105 5.46664 6.17520 0.004984 0.009584 -0.004117 14.68055 4.08436 6.17520 0.004984 -0.009584 -0.004117 6.73038 9.04730 11.10917 -0.024999 -0.026877 0.026816 14.78988 0.50370 11.10917 -0.024999 0.026877 0.026816 9.53939 6.30479 8.52543 0.009219 0.065438 -0.026944 1.47989 3.24621 8.52543 0.009219 -0.065438 -0.026944 9.49641 7.89873 8.59051 0.053793 -0.048168 -0.017410 1.43691 1.65227 8.59051 0.053793 0.048168 -0.017410 6.65240 3.08829 8.53195 -0.021251 -0.011803 0.003513 14.71190 6.46271 8.53195 -0.021251 0.011803 0.003513 6.70478 1.51987 8.55625 0.005598 0.013540 -0.013965 14.76428 8.03113 8.55625 0.005598 -0.013540 -0.013965 11.63277 5.24618 6.62370 0.012261 -0.025122 -0.003858 3.57327 4.30482 6.62370 0.012261 0.025122 -0.003858 11.61249 8.99845 10.50313 -0.021366 -0.037791 -0.023369 3.55299 0.55255 10.50313 -0.021366 0.037791 -0.023369 4.12142 5.00936 7.91595 -0.011181 -0.027391 -0.033088 12.18092 4.54164 7.91595 -0.011181 0.027391 -0.033088 3.91011 9.24520 9.21859 -0.007986 -0.023206 -0.043870 11.96961 0.30580 9.21859 -0.007986 0.023206 -0.043870 11.85849 5.59531 10.83378 0.006333 0.025339 0.015866 3.79899 3.95569 10.83378 0.006333 -0.025339 0.015866 11.47932 9.00198 6.37371 0.027857 0.003946 -0.001067 3.41982 0.54902 6.37371 0.027857 -0.003946 -0.001067 5.10156 3.05159 10.83858 -0.000713 -0.016934 0.000104 13.16106 6.49941 10.83858 -0.000713 0.016934 0.000104 4.93636 0.51218 6.71633 -0.028565 0.001192 0.003364 12.99586 9.03882 6.71633 -0.028565 -0.001192 0.003364 0.43504 0.82253 13.50285 -0.002495 -0.017989 0.003478 8.49454 8.72847 13.50285 -0.002495 0.017989 0.003478 0.58670 3.71905 3.96525 -0.029912 0.021636 -0.000439 8.64620 5.83195 3.96525 -0.029912 -0.021636 -0.000439 7.38276 5.07040 3.53686 -0.036905 -0.021741 -0.038935 15.44226 4.48060 3.53686 -0.036905 0.021741 -0.038935 7.10143 9.28575 13.90657 0.027260 -0.014580 -0.015039 15.16093 0.26525 13.90657 0.027260 0.014580 -0.015039 12.31108 3.34189 4.54985 0.013112 -0.032605 -0.006423 4.25158 6.20911 4.54985 0.013112 0.032605 -0.006423 12.28538 1.29316 12.63295 -0.003359 -0.013149 0.002142 4.22588 8.25784 12.63295 -0.003359 0.013149 0.002142 4.18759 6.68137 12.57805 -0.015677 -0.005593 0.008446 12.24709 2.86963 12.57805 -0.015677 0.005593 0.008446 4.20273 7.76067 4.38880 0.047203 -0.034856 -0.018497 12.26223 1.79033 4.38880 0.047203 0.034856 -0.018497 5.87491 5.33599 13.71733 -0.006767 -0.006401 -0.004101 13.93441 4.21501 13.71733 -0.006767 0.006401 -0.004101 7.55772 9.02505 3.15520 -0.017247 -0.050586 0.021849 15.61722 0.52595 3.15520 -0.017247 0.050586 0.021849 6.79125 4.50980 12.77062 -0.005210 0.028587 -0.013181 14.85075 5.04120 12.77062 -0.005210 -0.028587 -0.013181 6.98154 0.39919 4.24930 0.005384 0.068032 0.042214 15.04104 9.15181 4.24930 0.005384 -0.068032 0.042214 5.47534 6.54431 9.82473 -0.017951 -0.000057 -0.025814 13.53484 3.00669 9.82473 -0.017951 0.000057 -0.025814 5.39922 7.95967 7.23900 -0.009402 0.041921 -0.004844 13.45872 1.59133 7.23900 -0.009402 -0.041921 -0.004844 6.85650 5.74200 9.83741 -0.001330 -0.004497 -0.012882 14.91600 3.80900 9.83741 -0.001330 0.004497 -0.012882 6.79706 8.75103 7.26776 0.025722 0.022667 0.024239 14.85656 0.79997 7.26776 0.025722 -0.022667 0.024239 9.33162 6.05421 11.95062 0.008394 -0.030160 0.005139 1.27212 3.49679 11.95062 0.008394 0.030160 0.005139 9.20210 8.40442 5.39153 -0.020490 -0.034943 0.057980 1.14260 1.14658 5.39153 -0.020490 0.034943 0.057980 9.17757 7.30654 6.54010 0.006241 0.029449 0.046372 1.11807 2.24446 6.54010 0.006241 -0.029449 0.046372 9.43791 7.61494 11.80364 0.034696 0.039755 -0.015257 1.37841 1.93606 11.80364 0.034696 -0.039755 -0.015257 7.09372 5.26867 7.02435 0.007530 0.002649 0.031605 15.15322 4.28233 7.02435 0.007530 -0.002649 0.031605 7.19283 9.11783 10.24657 0.014683 0.020680 -0.054158 15.25233 0.43317 10.24657 0.014683 -0.020680 -0.054158 6.60788 4.60647 5.68596 -0.018711 -0.000767 -0.018157 14.66738 4.94453 5.68596 -0.018711 0.000767 -0.018157 6.68335 0.42217 11.46907 -0.009298 0.016683 -0.000679 14.74285 9.12883 11.46907 -0.009298 -0.016683 -0.000679 ----------------------------------------------------------------------------------- total drift: -0.186902 -0.000000 -0.036413 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1832005732 eV energy without entropy= -648.1832005732 energy(sigma->0) = -648.18320057 d Force = 0.6132779E-02[ 0.457E-02, 0.769E-02] d Energy = 0.6218521E-02-0.857E-04 d Force =-0.1317526E+02[-0.132E+02,-0.132E+02] d Ewald =-0.1317526E+02 0.969E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006219 1 .order -0.006133 -0.007694 -0.004572 (g-gl).g = 0.349E-01 g.g = 0.345E-01 gl.gl = 0.274E-01 g(Force) = 0.345E-01 g(Stress)= 0.000E+00 ortho = 0.301E-02 gamma = 1.27203 trial = 0.20072 opt step = 0.49469 (harmonic = 0.49469) maximal distance =0.01388679 next E = -648.186463 (d E = -0.00948) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2709572E-02 (-0.2324773E+00) number of electron 479.9999964 magnetization augmentation part 17.4920957 magnetization free energy = -0.640509891859E+03 energy without entropy= -0.640509891859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5090327E-02 (-0.5677764E-02) number of electron 479.9999964 magnetization augmentation part 17.4929530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8313 0.8313 free energy = -0.640514982186E+03 energy without entropy= -0.640514982186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2064150E-03 (-0.9538648E-04) number of electron 479.9999964 magnetization augmentation part 17.4925131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5039 1.0458 1.9621 free energy = -0.640514775771E+03 energy without entropy= -0.640514775771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4859101E-04 (-0.9433618E-04) number of electron 479.9999964 magnetization augmentation part 17.4925131 magnetization free energy = -0.640514727180E+03 energy without entropy= -0.640514727180E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0675 2 -40.0675 3 -39.5908 4 -39.5908 5 -39.0674 6 -39.0674 7 -42.9955 8 -42.9955 9 -43.6486 10 -43.6486 11 -42.7452 12 -42.7452 13 -97.6810 14 -97.6810 15 -97.7663 16 -97.7663 17 -96.5791 18 -96.5791 19 -97.5667 20 -97.5667 21 -96.8497 22 -96.8497 23 -97.4722 24 -97.4722 25 -96.6968 26 -96.6968 27 -97.8961 28 -97.8961 29 -97.8305 30 -97.8305 31 -79.6715 32 -79.6715 33 -79.2030 34 -79.2030 35 -79.1312 36 -79.1312 37 -78.8428 38 -78.8428 39 -79.6822 40 -79.6822 41 -78.4072 42 -78.4072 43 -79.6541 44 -79.6541 45 -79.1840 46 -79.1840 47 -79.4681 48 -79.4681 49 -78.7272 50 -78.7272 51 -80.1883 52 -80.1883 53 -78.9127 54 -78.9127 55 -79.7421 56 -79.7421 57 -78.8623 58 -78.8623 59 -79.5246 60 -79.5246 61 -78.6429 62 -78.6429 63 -79.3594 64 -79.3594 65 -78.6556 66 -78.6556 67 -42.9021 68 -42.9021 69 -42.9100 70 -42.9100 71 -42.7497 72 -42.7497 73 -42.7522 74 -42.7522 75 -42.5215 76 -42.5215 77 -41.9895 78 -41.9895 79 -42.6829 80 -42.6829 81 -42.4496 82 -42.4496 83 -41.5624 84 -41.5624 85 -43.1196 86 -43.1196 87 -41.6535 88 -41.6535 89 -43.2157 90 -43.2157 91 -42.6342 92 -42.6342 93 -43.1385 94 -43.1385 95 -43.1581 96 -43.1581 97 -43.0766 98 -43.0766 99 -42.7106 100 -42.7106 101 -42.2242 102 -42.2242 103 -41.9466 104 -41.9466 105 -43.0183 106 -43.0183 107 -42.8575 108 -42.8575 109 -44.0677 110 -44.0677 111 -42.0927 112 -42.0927 113 -43.5491 114 -43.5491 115 -42.4822 116 -42.4822 117 -42.7893 118 -42.7893 119 -42.3802 120 -42.3802 121 -42.9587 122 -42.9587 123 -41.9924 124 -41.9924 125 -42.9089 126 -42.9089 127 -42.9489 128 -42.9489 129 -41.9941 130 -41.9941 131 -42.7411 132 -42.7411 133 -42.3338 134 -42.3338 135 -42.8347 136 -42.8347 137 -41.9501 138 -41.9501 E-fermi : -3.9528 XC(G=0): -3.6505 alpha+bet : -2.6498 Fermi energy: -3.9527665806 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7900 2.00000 2 -32.7900 2.00000 3 -32.3071 2.00000 4 -32.3071 2.00000 5 -31.7860 2.00000 6 -31.7860 2.00000 7 -24.8260 2.00000 8 -24.8256 2.00000 9 -24.4725 2.00000 10 -24.4460 2.00000 11 -24.3953 2.00000 12 -24.3578 2.00000 13 -24.2952 2.00000 14 -24.2880 2.00000 15 -24.1919 2.00000 16 -24.1725 2.00000 17 -24.0445 2.00000 18 -24.0416 2.00000 19 -23.9978 2.00000 20 -23.9906 2.00000 21 -23.9417 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----------------------------------------------------------------------------------------------- -.391E+02 -.926E-10 -.126E+03 -.166E-12 -.568E-13 -.128E-11 0.389E+02 0.000E+00 0.126E+03 0.105E+00 0.255E-11 -.797E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01149 2.22775 4.11955 0.023908 -0.000612 -0.037596 12.07099 7.32325 4.11955 0.023908 0.000612 -0.037596 1.18019 7.02004 6.48555 0.030424 0.004457 -0.013635 9.23969 2.53096 6.48555 0.030424 -0.004457 -0.013635 1.41346 7.25803 10.69373 0.006115 -0.013229 -0.008427 9.47296 2.29297 10.69373 0.006115 0.013229 -0.008427 4.06617 2.36078 8.51965 -0.009304 -0.106683 0.054235 12.12567 7.19022 8.51965 -0.009304 0.106683 0.054235 6.77723 7.21725 5.09409 0.009910 0.004956 0.012856 14.83673 2.33375 5.09409 0.009910 -0.004956 0.012856 6.80200 7.24476 12.13052 0.004190 -0.006793 -0.009771 14.86150 2.30624 12.13052 0.004190 0.006793 -0.009771 11.92049 2.34809 8.37905 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5.33743 13.71452 -0.010334 -0.007104 -0.001238 13.93360 4.21357 13.71452 -0.010334 0.007104 -0.001238 7.55749 9.02123 3.15570 0.005348 -0.034642 0.000968 15.61699 0.52977 3.15570 0.005348 0.034642 0.000968 6.79195 4.51075 12.77049 -0.002454 0.017308 -0.020432 14.85145 5.04025 12.77049 -0.002454 -0.017308 -0.020432 6.98302 0.39873 4.25194 0.015618 0.014480 0.004854 15.04252 9.15227 4.25194 0.015618 -0.014480 0.004854 5.47398 6.54448 9.82503 -0.040055 0.006090 -0.037595 13.53348 3.00652 9.82503 -0.040055 -0.006090 -0.037595 5.39840 7.96040 7.23977 -0.026048 0.030282 0.014221 13.45790 1.59060 7.23977 -0.026048 -0.030282 0.014221 6.85465 5.74119 9.83779 -0.023100 0.023696 0.008649 14.91415 3.80981 9.83779 -0.023100 -0.023696 0.008649 6.79600 8.75309 7.26759 0.007822 0.016730 0.019463 14.85550 0.79791 7.26759 0.007822 -0.016730 0.019463 9.33148 6.05460 11.94944 0.001592 -0.025512 0.002846 1.27198 3.49640 11.94944 0.001592 0.025512 0.002846 9.20171 8.40296 5.39519 0.019212 0.055793 0.009404 1.14221 1.14804 5.39519 0.019212 -0.055793 0.009404 9.17892 7.31285 6.54835 -0.055442 0.049165 -0.053303 1.11942 2.23815 6.54835 -0.055442 -0.049165 -0.053303 9.43753 7.61506 11.80336 0.034972 0.043032 -0.016077 1.37803 1.93594 11.80336 0.034972 -0.043032 -0.016077 7.09414 5.26799 7.02497 0.001243 -0.006636 0.015545 15.15364 4.28301 7.02497 0.001243 0.006636 0.015545 7.19326 9.11789 10.24397 -0.035383 0.019687 0.038275 15.25276 0.43311 10.24397 -0.035383 -0.019687 0.038275 6.60480 4.60572 5.68597 -0.009535 -0.012929 -0.015706 14.66430 4.94528 5.68597 -0.009535 0.012929 -0.015706 6.68344 0.42253 11.46791 -0.011407 0.053563 0.008445 14.74294 9.12847 11.46791 -0.011407 -0.053563 0.008445 ----------------------------------------------------------------------------------- total drift: -0.157492 -0.000000 -0.013818 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1867479435 eV energy without entropy= -648.1867479435 energy(sigma->0) = -648.18674794 d Force = 0.2992872E-02[-0.711E-03, 0.670E-02] d Energy = 0.3547370E-02-0.554E-03 d Force =-0.1925871E+02[-0.192E+02,-0.193E+02] d Ewald =-0.1925872E+02 0.117E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1160109E-02 (-0.1011484E+00) number of electron 479.9999966 magnetization augmentation part 17.4917302 magnetization free energy = -0.640515935879E+03 energy without entropy= -0.640515935879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2337212E-02 (-0.2598191E-02) number of electron 479.9999966 magnetization augmentation part 17.4924075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8366 0.8366 free energy = -0.640518273091E+03 energy without entropy= -0.640518273091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8054847E-04 (-0.4342747E-04) number of electron 479.9999966 magnetization augmentation part 17.4924075 magnetization free energy = -0.640518192543E+03 energy without entropy= -0.640518192543E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0663 2 -40.0663 3 -39.5906 4 -39.5906 5 -39.0673 6 -39.0673 7 -42.9996 8 -42.9996 9 -43.6462 10 -43.6462 11 -42.7439 12 -42.7439 13 -97.6834 14 -97.6834 15 -97.7635 16 -97.7635 17 -96.5784 18 -96.5784 19 -97.5661 20 -97.5661 21 -96.8514 22 -96.8514 23 -97.4725 24 -97.4725 25 -96.6975 26 -96.6975 27 -97.8957 28 -97.8957 29 -97.8282 30 -97.8282 31 -79.6855 32 -79.6855 33 -79.2040 34 -79.2040 35 -79.1385 36 -79.1385 37 -78.8359 38 -78.8359 39 -79.6834 40 -79.6834 41 -78.4165 42 -78.4165 43 -79.6582 44 -79.6582 45 -79.1879 46 -79.1879 47 -79.4799 48 -79.4799 49 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.63202 -8.77530 -8.24847 0.00000 0.00000 0.01396 ------------------------------------------------------------------------------------- Total -9.85665 -13.09240 -2.29534 0.00000 0.00000 -1.46791 in kB -3.94530 -5.24046 -0.91875 0.00000 0.00000 -0.58755 external pressure = -3.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.373E+01 -.403E+00 0.701E+01 0.208E-02 0.440E-03 0.150E-02 -.334E+02 0.606E+01 0.754E+01 0.371E+02 -.651E+01 -.145E+02 -.373E+01 0.403E+00 0.701E+01 0.208E-02 -.440E-03 0.150E-02 0.495E+01 0.667E+02 0.111E+03 -.521E+01 -.735E+02 -.115E+03 0.254E+00 0.673E+01 0.392E+01 -.128E-02 0.183E-02 -.786E-04 0.495E+01 -.667E+02 0.111E+03 -.521E+01 0.735E+02 -.115E+03 0.254E+00 -.673E+01 0.392E+01 -.128E-02 -.183E-02 -.786E-04 0.725E+01 -.690E+02 -.118E+03 -.773E+01 0.761E+02 0.120E+03 0.467E+00 -.701E+01 -.284E+01 0.956E-03 -.108E-02 0.306E-02 0.725E+01 0.690E+02 -.118E+03 -.773E+01 -.761E+02 0.120E+03 0.467E+00 0.701E+01 -.284E+01 0.956E-03 0.108E-02 0.306E-02 ----------------------------------------------------------------------------------------------- -.388E+02 -.103E-09 -.125E+03 0.289E-12 0.995E-13 -.229E-11 0.384E+02 0.000E+00 0.125E+03 0.184E+00 0.416E-11 -.799E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01435 2.22802 4.12026 0.017169 -0.001743 -0.043912 12.07385 7.32298 4.12026 0.017169 0.001743 -0.043912 1.18309 7.01941 6.48402 0.027297 0.004668 -0.009541 9.24259 2.53159 6.48402 0.027297 -0.004668 -0.009541 1.41390 7.25760 10.69426 0.008007 -0.013779 -0.007532 9.47340 2.29340 10.69426 0.008007 0.013779 -0.007532 4.06626 2.36084 8.51882 -0.014152 -0.114793 0.055117 12.12576 7.19016 8.51882 -0.014152 0.114793 0.055117 6.77911 7.21775 5.09641 0.001358 0.001909 0.010655 14.83861 2.33325 5.09641 0.001358 -0.001909 0.010655 6.80200 7.24536 12.13043 0.002096 -0.008764 -0.014224 14.86150 2.30564 12.13043 0.002096 0.008764 -0.014224 11.92041 2.34905 8.38015 -0.021388 0.029632 0.025251 3.86091 7.20195 8.38015 -0.021388 -0.029632 0.025251 2.40904 9.20778 4.61890 0.023453 -0.027760 0.000782 10.46854 0.34322 4.61890 0.023453 0.027760 0.000782 2.83007 5.06756 12.25321 0.014366 -0.003618 -0.015537 10.88957 4.48344 12.25321 0.014366 0.003618 -0.015537 2.64250 4.79553 4.77609 -0.020413 -0.005431 0.011378 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-0.011382 -0.017054 15.04368 9.15238 4.25370 0.022985 0.011382 -0.017054 5.47260 6.54467 9.82475 -0.009933 0.001964 -0.016812 13.53210 3.00633 9.82475 -0.009933 -0.001964 -0.016812 5.39755 7.96124 7.24045 -0.029641 0.025195 0.022781 13.45705 1.58976 7.24045 -0.029641 -0.025195 0.022781 6.85315 5.74096 9.83815 -0.016695 0.020473 0.007604 14.91265 3.81004 9.83815 -0.016695 -0.020473 0.007604 6.79541 8.75464 7.26773 -0.003373 0.011885 0.017066 14.85491 0.79636 7.26773 -0.003373 -0.011885 0.017066 9.33141 6.05453 11.94872 -0.014541 -0.004383 -0.004119 1.27191 3.49647 11.94872 -0.014541 0.004383 -0.004119 9.20169 8.40271 5.39768 0.020090 0.064456 -0.002152 1.14219 1.14829 5.39768 0.020090 -0.064456 -0.002152 9.17909 7.31754 6.55302 -0.050103 0.031553 -0.036388 1.11959 2.23346 6.55302 -0.050103 -0.031553 -0.036388 9.43772 7.61568 11.80297 0.010752 0.017485 -0.019479 1.37822 1.93532 11.80297 0.010752 -0.017485 -0.019479 7.09442 5.26747 7.02557 -0.002456 -0.011492 0.005292 15.15392 4.28353 7.02557 -0.002456 0.011492 0.005292 7.19309 9.11817 10.24276 -0.033333 0.020545 0.036592 15.25259 0.43283 10.24276 -0.033333 -0.020545 0.036592 6.60269 4.60507 5.68578 -0.002134 0.006248 0.000804 14.66219 4.94593 5.68578 -0.002134 -0.006248 0.000804 6.68335 0.42344 11.46727 -0.009551 0.014510 -0.008788 14.74285 9.12756 11.46727 -0.009551 -0.014510 -0.008788 ----------------------------------------------------------------------------------- total drift: -0.184485 -0.000000 -0.055908 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1910215674 eV energy without entropy= -648.1910215674 energy(sigma->0) = -648.19102157 d Force = 0.3958316E-02[ 0.313E-02, 0.479E-02] d Energy = 0.4273624E-02-0.315E-03 d Force =-0.1112608E+02[-0.111E+02,-0.111E+02] d Ewald =-0.1112608E+02 0.589E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004274 1 .order -0.003958 -0.004790 -0.003127 (g-gl).g = 0.253E-01 g.g = 0.202E-01 gl.gl = 0.345E-01 g(Force) = 0.202E-01 g(Stress)= 0.000E+00 ortho =-0.242E-02 gamma = 0.73325 trial = 0.25951 opt step = 0.74745 (harmonic = 0.74745) maximal distance =0.01352711 next E = -648.193646 (d E = -0.00690) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.6518272E-02 (-0.3520018E+00) number of electron 479.9999971 magnetization augmentation part 17.4914523 magnetization free energy = -0.640511754819E+03 energy without entropy= -0.640511754819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7849828E-02 (-0.8655783E-02) number of electron 479.9999971 magnetization augmentation part 17.4925696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8240 0.8240 free energy = -0.640519604647E+03 energy without entropy= -0.640519604647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3028621E-03 (-0.1448043E-03) number of electron 479.9999971 magnetization augmentation part 17.4921193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4978 1.0463 1.9494 free energy = -0.640519301784E+03 energy without entropy= -0.640519301784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6904439E-04 (-0.1404994E-03) number of electron 479.9999971 magnetization augmentation part 17.4911773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 2.2116 1.0202 0.7977 free energy = -0.640519232740E+03 energy without entropy= -0.640519232740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2552631E-04 (-0.2359519E-04) number of electron 479.9999971 magnetization augmentation part 17.4911773 magnetization free energy = -0.640519258266E+03 energy without entropy= -0.640519258266E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0615 2 -40.0615 3 -39.5881 4 -39.5881 5 -39.0675 6 -39.0675 7 -43.0134 8 -43.0134 9 -43.6380 10 -43.6380 11 -42.7390 12 -42.7390 13 -97.6862 14 -97.6862 15 -97.7592 16 -97.7592 17 -96.5786 18 -96.5786 19 -97.5642 20 -97.5642 21 -96.8555 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----------------------------------------------------------------------------------------------- -.386E+02 -.463E-10 -.124E+03 -.169E-12 0.142E-12 0.597E-12 0.385E+02 0.000E+00 0.124E+03 0.212E-01 0.362E-11 0.465E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.01971 2.22853 4.12158 0.007224 -0.001073 -0.050311 12.07921 7.32247 4.12158 0.007224 0.001073 -0.050311 1.18855 7.01822 6.48114 0.031523 0.003465 -0.008509 9.24805 2.53278 6.48114 0.031523 -0.003465 -0.008509 1.41473 7.25680 10.69526 0.009320 -0.014167 -0.005803 9.47423 2.29420 10.69526 0.009320 0.014167 -0.005803 4.06643 2.36095 8.51724 -0.026237 -0.128045 0.059223 12.12593 7.19005 8.51724 -0.026237 0.128045 0.059223 6.78265 7.21870 5.10079 -0.010541 -0.004139 0.011942 14.84215 2.33230 5.10079 -0.010541 0.004139 0.011942 6.80200 7.24649 12.13026 -0.006013 -0.011012 -0.021446 14.86150 2.30451 12.13026 -0.006013 0.011012 -0.021446 11.92027 2.35086 8.38222 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5.33987 13.70925 -0.015707 -0.010389 0.003921 13.93172 4.21113 13.70925 -0.015707 0.010389 0.003921 7.55725 9.01286 3.15667 0.013156 0.001357 0.004658 15.61675 0.53814 3.15667 0.013156 -0.001357 0.004658 6.79316 4.51314 12.76952 0.001642 -0.010543 -0.032596 14.85266 5.03786 12.76952 0.001642 0.010543 -0.032596 6.98635 0.39841 4.25703 0.036045 -0.062291 -0.059800 15.04585 9.15259 4.25703 0.036045 0.062291 -0.059800 5.47000 6.54502 9.82423 0.045652 -0.005665 0.022155 13.52950 3.00598 9.82423 0.045652 0.005665 0.022155 5.39593 7.96283 7.24172 -0.038235 0.015656 0.038136 13.45543 1.58817 7.24172 -0.038235 -0.015656 0.038136 6.85035 5.74052 9.83881 -0.006769 0.015574 0.005525 14.90985 3.81048 9.83881 -0.006769 -0.015574 0.005525 6.79430 8.75755 7.26798 -0.027414 0.003487 0.011472 14.85380 0.79345 7.26798 -0.027414 -0.003487 0.011472 9.33128 6.05440 11.94735 -0.046018 0.035637 -0.018397 1.27178 3.49660 11.94735 -0.046018 -0.035637 -0.018397 9.20167 8.40225 5.40235 0.017466 0.074446 -0.021817 1.14217 1.14875 5.40235 0.017466 -0.074446 -0.021817 9.17943 7.32637 6.56181 -0.041090 -0.001573 -0.000092 1.11993 2.22463 6.56181 -0.041090 0.001573 -0.000092 9.43809 7.61683 11.80225 -0.035395 -0.030205 -0.026549 1.37859 1.93417 11.80225 -0.035395 0.030205 -0.026549 7.09496 5.26650 7.02670 -0.011918 -0.019806 -0.017376 15.15446 4.28450 7.02670 -0.011918 0.019806 -0.017376 7.19277 9.11870 10.24048 -0.031930 0.020711 0.033395 15.25227 0.43230 10.24048 -0.031930 -0.020711 0.033395 6.59872 4.60386 5.68541 0.010083 0.045147 0.032806 14.65822 4.94714 5.68541 0.010083 -0.045147 0.032806 6.68320 0.42514 11.46605 -0.007196 -0.064316 -0.045069 14.74270 9.12586 11.46605 -0.007196 0.064316 -0.045069 ----------------------------------------------------------------------------------- total drift: -0.080587 -0.000000 -0.009789 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1936001065 eV energy without entropy= -648.1936001065 energy(sigma->0) = -648.19360011 d Force = 0.2387786E-02[-0.110E-02, 0.588E-02] d Energy = 0.2578539E-02-0.191E-03 d Force =-0.2085204E+02[-0.208E+02,-0.209E+02] d Ewald =-0.2085203E+02-0.720E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1847283E-03 (-0.1463852E+00) number of electron 479.9999979 magnetization augmentation part 17.4915650 magnetization free energy = -0.640519417468E+03 energy without entropy= -0.640519417468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3352833E-02 (-0.3710518E-02) number of electron 479.9999979 magnetization augmentation part 17.4922851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8142 0.8142 free energy = -0.640522770301E+03 energy without entropy= -0.640522770301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1267784E-03 (-0.6047669E-04) number of electron 479.9999979 magnetization augmentation part 17.4919172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5120 1.0427 1.9814 free energy = -0.640522643523E+03 energy without entropy= -0.640522643523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2924497E-04 (-0.6210886E-04) number of electron 479.9999979 magnetization augmentation part 17.4919172 magnetization free energy = -0.640522614278E+03 energy without entropy= -0.640522614278E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 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YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 95410.84523 96376.75798************ -0.00000 0.00000 120.47531 Hartree102905.91586103167.74038-95838.14669 0.00000 -0.00000 79.30985 E(xc) -2038.01570 -2033.33402 -2041.75119 0.00000 0.00000 0.39752 Local ************************196215.14693 0.00000 0.00000 -195.04880 n-local 79.87104 82.99188 76.84087 0.00000 0.00000 -0.48637 augment -43.52064 -56.04756 -33.96318 0.00000 0.00000 -0.23990 Kinetic 8296.72563 8086.66966 8469.04402 0.00000 -0.00000 -5.89118 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.62295 -8.78766 -8.23072 0.00000 0.00000 0.02040 ------------------------------------------------------------------------------------- Total -9.94395 -13.23367 -2.16588 0.00000 0.00000 -1.46317 in kB -3.98024 -5.29701 -0.86693 0.00000 0.00000 -0.58566 external pressure = -3.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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0.710E+01 -.688E+02 -.118E+03 -.757E+01 0.757E+02 0.120E+03 0.453E+00 -.695E+01 -.283E+01 0.290E-04 0.423E-03 -.163E-03 0.710E+01 0.688E+02 -.118E+03 -.757E+01 -.757E+02 0.120E+03 0.453E+00 0.695E+01 -.283E+01 0.290E-04 -.423E-03 -.163E-03 ----------------------------------------------------------------------------------------------- -.382E+02 -.743E-10 -.124E+03 0.428E-12 0.142E-13 -.341E-12 0.381E+02 0.000E+00 0.124E+03 0.878E-01 -.771E-11 0.723E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02305 2.22883 4.12174 0.003514 -0.000302 -0.050372 12.08255 7.32217 4.12174 0.003514 0.000302 -0.050372 1.19225 7.01755 6.47928 0.028337 0.003997 -0.005062 9.25175 2.53345 6.47928 0.028337 -0.003997 -0.005062 1.41535 7.25613 10.69579 0.009627 -0.012141 -0.005099 9.47485 2.29487 10.69579 0.009627 0.012141 -0.005099 4.06620 2.35940 8.51704 -0.028544 -0.114015 0.045288 12.12570 7.19160 8.51704 -0.028544 0.114015 0.045288 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----------------------------------------------------------------------------------- total drift: -0.047679 -0.000000 -0.005328 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1980249387 eV energy without entropy= -648.1980249387 energy(sigma->0) = -648.19802494 d Force = 0.4187260E-02[ 0.270E-02, 0.568E-02] d Energy = 0.4424832E-02-0.238E-03 d Force =-0.1130666E+02[-0.113E+02,-0.113E+02] d Ewald =-0.1130667E+02 0.775E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004425 1 .order -0.004187 -0.005677 -0.002697 (g-gl).g = 0.227E-01 g.g = 0.241E-01 gl.gl = 0.202E-01 g(Force) = 0.241E-01 g(Stress)= 0.000E+00 ortho =-0.226E-02 gamma = 1.12353 trial = 0.26296 opt step = 0.50103 (harmonic = 0.50103) maximal distance =0.01014954 next E = -648.199008 (d E = -0.00541) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1668049E-02 (-0.1203009E+00) number of electron 479.9999985 magnetization augmentation part 17.4914842 magnetization free energy = -0.640520975474E+03 energy without entropy= -0.640520975474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2703038E-02 (-0.3032078E-02) number of electron 479.9999985 magnetization augmentation part 17.4921797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8282 0.8282 free energy = -0.640523678512E+03 energy without entropy= -0.640523678512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9788608E-04 (-0.5265729E-04) number of electron 479.9999985 magnetization augmentation part 17.4921797 magnetization free energy = -0.640523580626E+03 energy without entropy= -0.640523580626E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 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----------------------------------------------------------------------------------- total drift: -0.097781 -0.000000 -0.007804 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1999512951 eV energy without entropy= -648.1999512951 energy(sigma->0) = -648.19995130 d Force = 0.1673216E-02[ 0.904E-03, 0.244E-02] d Energy = 0.1926356E-02-0.253E-03 d Force =-0.1020220E+02[-0.102E+02,-0.102E+02] d Ewald =-0.1020221E+02 0.707E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1402545E-01 (-0.4739391E+00) number of electron 479.9999997 magnetization augmentation part 17.4911565 magnetization free energy = -0.640509653061E+03 energy without entropy= -0.640509653061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1032745E-01 (-0.1153127E-01) number of electron 479.9999997 magnetization augmentation part 17.4926359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8199 0.8199 free energy = -0.640519980510E+03 energy without entropy= -0.640519980510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4186683E-03 (-0.2032366E-03) number of electron 479.9999997 magnetization augmentation part 17.4918409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4939 1.0519 1.9360 free energy = -0.640519561842E+03 energy without entropy= -0.640519561842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1483976E-03 (-0.1868884E-03) number of electron 479.9999997 magnetization augmentation part 17.4907812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 2.2437 1.0318 0.7587 free energy = -0.640519413444E+03 energy without entropy= -0.640519413444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4004073E-04 (-0.3543723E-04) number of electron 479.9999997 magnetization augmentation part 17.4907812 magnetization free energy = -0.640519453485E+03 energy without entropy= -0.640519453485E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0491 2 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----------------------------------------------------------------------------------- total drift: -0.034269 -0.000000 -0.041241 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.1977193356 eV energy without entropy= -648.1977193356 energy(sigma->0) = -648.19771934 d Force =-0.2274303E-02[-0.636E-02, 0.181E-02] d Energy =-0.2231960E-02-0.423E-04 d Force =-0.2030698E+02[-0.202E+02,-0.204E+02] d Ewald =-0.2030702E+02 0.346E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2074419E-02 (-0.2900997E+00) number of electron 479.9999988 magnetization augmentation part 17.4921787 magnetization free energy = -0.640517339025E+03 energy without entropy= -0.640517339025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6446998E-02 (-0.7106494E-02) number of electron 479.9999988 magnetization augmentation part 17.4916010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7928 0.7928 free energy = -0.640523786023E+03 energy without entropy= -0.640523786023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2984175E-03 (-0.1168777E-03) number of electron 479.9999988 magnetization augmentation part 17.4916749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4839 1.0537 1.9142 free energy = -0.640523487606E+03 energy without entropy= -0.640523487606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1100663E-03 (-0.1225691E-03) number of electron 479.9999988 magnetization augmentation part 17.4919199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3291 2.1889 1.0487 0.7498 free energy = -0.640523377540E+03 energy without entropy= -0.640523377540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2574016E-04 (-0.2260934E-04) number of electron 479.9999988 magnetization augmentation part 17.4919199 magnetization free energy = -0.640523403280E+03 energy without entropy= -0.640523403280E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0515 2 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0.014041 4.85484 7.00518 4.41871 -0.013851 0.069444 -0.035152 12.91434 2.54582 4.41871 -0.013851 -0.069444 -0.035152 4.79753 7.46612 12.69039 0.012177 0.002047 0.003287 12.85703 2.08488 12.69039 0.012177 -0.002047 0.003287 6.94735 9.02395 3.91840 0.042331 -0.092049 -0.053125 15.00685 0.52705 3.91840 0.042331 0.092049 -0.053125 6.67067 5.42016 13.15736 -0.000165 -0.001687 0.018445 14.73017 4.13084 13.15736 -0.000165 0.001687 0.018445 6.06003 8.44805 6.66864 -0.016894 -0.018484 0.014106 14.11953 1.10295 6.66864 -0.016894 0.018484 0.014106 6.28914 6.38242 10.33598 0.015477 -0.010608 0.004817 14.34864 3.16858 10.33598 0.015477 0.010608 0.004817 8.73262 7.58872 5.72982 0.028830 0.099339 -0.153527 0.67312 1.96228 5.72982 0.028830 -0.099339 -0.153527 8.81031 6.85548 11.67887 0.018687 0.025764 0.015908 0.75081 2.69552 11.67887 0.018687 -0.025764 0.015908 6.61813 5.46252 6.18013 -0.017806 0.018210 0.014728 14.67763 4.08848 6.18013 -0.017806 -0.018210 0.014728 6.72529 9.05001 11.09939 -0.015539 0.019305 0.076486 14.78479 0.50099 11.09939 -0.015539 -0.019305 0.076486 9.53016 6.31019 8.50151 -0.031779 -0.026935 0.020101 1.47066 3.24081 8.50151 -0.031779 0.026935 0.020101 9.49510 7.89986 8.59402 -0.012607 0.049221 0.040701 1.43560 1.65114 8.59402 -0.012607 -0.049221 0.040701 6.65232 3.08660 8.53351 -0.034106 0.025967 -0.006528 14.71182 6.46440 8.53351 -0.034106 -0.025967 -0.006528 6.70989 1.52365 8.54440 -0.011533 -0.017106 -0.018060 14.76939 8.02735 8.54440 -0.011533 0.017106 -0.018060 11.64042 5.24007 6.61704 -0.032221 -0.011758 -0.054392 3.58092 4.31093 6.61704 -0.032221 0.011758 -0.054392 11.60196 8.98615 10.50608 -0.002172 0.036936 -0.086074 3.54246 0.56485 10.50608 -0.002172 -0.036936 -0.086074 4.12008 5.00766 7.91454 -0.012976 -0.027070 -0.015582 12.17958 4.54334 7.91454 -0.012976 0.027070 -0.015582 3.89976 9.24362 9.21864 -0.025037 -0.024069 0.017083 11.95926 0.30738 9.21864 -0.025037 0.024069 0.017083 11.85673 5.60210 10.83461 -0.034490 -0.013131 -0.006378 3.79723 3.94890 10.83461 -0.034490 0.013131 -0.006378 11.48512 9.00140 6.36369 -0.036844 0.000303 -0.019165 3.42562 0.54960 6.36369 -0.036844 -0.000303 -0.019165 5.09218 3.04606 10.83266 0.039964 -0.029465 -0.014803 13.15168 6.50494 10.83266 0.039964 0.029465 -0.014803 4.93466 0.50803 6.71238 0.013919 0.010504 0.015500 12.99416 9.04297 6.71238 0.013919 -0.010504 0.015500 0.43100 0.82493 13.50364 0.026741 0.019750 0.000765 8.49050 8.72607 13.50364 0.026741 -0.019750 0.000765 0.58340 3.74463 3.98089 -0.051986 -0.005843 -0.004642 8.64290 5.80637 3.98089 -0.051986 0.005843 -0.004642 7.35914 5.09605 3.52517 -0.033999 -0.033423 -0.025920 15.41864 4.45495 3.52517 -0.033999 0.033423 -0.025920 7.10279 9.28673 13.89814 -0.002416 -0.045479 -0.003659 15.16229 0.26427 13.89814 -0.002416 0.045479 -0.003659 12.32677 3.33445 4.54597 -0.021003 0.039946 0.002883 4.26727 6.21655 4.54597 -0.021003 -0.039946 0.002883 12.28731 1.28203 12.64119 -0.008977 0.020938 -0.004303 4.22781 8.26897 12.64119 -0.008977 -0.020938 -0.004303 4.18242 6.68878 12.58183 -0.001512 0.034694 0.003872 12.24192 2.86222 12.58183 -0.001512 -0.034694 0.003872 4.22798 7.76387 4.37648 0.041172 -0.015328 -0.021648 12.28748 1.78713 4.37648 0.041172 0.015328 -0.021648 5.87005 5.34178 13.70456 -0.011177 -0.012136 0.001555 13.92955 4.20922 13.70456 -0.011177 0.012136 0.001555 7.55741 9.00527 3.15769 -0.071936 0.028347 0.118537 15.61691 0.54573 3.15769 -0.071936 -0.028347 0.118537 6.79431 4.51501 12.76768 -0.001934 0.004858 -0.022204 14.85381 5.03599 12.76768 -0.001934 -0.004858 -0.022204 6.99044 0.39629 4.25993 0.054943 0.060823 -0.031880 15.04994 9.15471 4.25993 0.054943 -0.060823 -0.031880 5.46772 6.54534 9.82415 -0.015524 0.006394 -0.013595 13.52722 3.00566 9.82415 -0.015524 -0.006394 -0.013595 5.39256 7.96551 7.24462 0.017265 0.047632 0.000563 13.45206 1.58549 7.24462 0.017265 -0.047632 0.000563 6.84624 5.74037 9.83990 0.000768 0.007758 -0.002438 14.90574 3.81063 9.83990 0.000768 -0.007758 -0.002438 6.79195 8.76172 7.26867 -0.002211 0.013400 0.042797 14.85145 0.78928 7.26867 -0.002211 -0.013400 0.042797 9.32975 6.05527 11.94491 -0.007725 -0.005037 0.000608 1.27025 3.49573 11.94491 -0.007725 0.005037 0.000608 9.20214 8.40378 5.40824 -0.035870 -0.021765 0.002181 1.14264 1.14722 5.40824 -0.035870 0.021765 0.002181 9.17870 7.33866 6.57408 0.030997 -0.067347 0.136101 1.11920 2.21234 6.57408 0.030997 0.067347 0.136101 9.43756 7.61757 11.80046 -0.005467 -0.009681 -0.014965 1.37806 1.93343 11.80046 -0.005467 0.009681 -0.014965 7.09536 5.26455 7.02776 -0.008122 -0.032789 -0.016637 15.15486 4.28645 7.02776 -0.008122 0.032789 -0.016637 7.19139 9.12005 10.23829 0.007139 0.028258 -0.037884 15.25089 0.43095 10.23829 0.007139 -0.028258 -0.037884 6.59347 4.60349 5.68586 0.023574 0.044666 0.043889 14.65297 4.94751 5.68586 0.023574 -0.044666 0.043889 6.68276 0.42563 11.46304 -0.007982 -0.043733 -0.041859 14.74226 9.12537 11.46304 -0.007982 0.043733 -0.041859 ----------------------------------------------------------------------------------- total drift: -0.059795 -0.000000 -0.011189 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2001966801 eV energy without entropy= -648.2001966801 energy(sigma->0) = -648.20019668 d Force = 0.2343833E-02[-0.262E-03, 0.495E-02] d Energy = 0.2477345E-02-0.134E-03 d Force = 0.1579806E+02[ 0.158E+02, 0.158E+02] d Ewald = 0.1579808E+02-0.162E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1348725E-02 (-0.1585150E+00) number of electron 479.9999998 magnetization augmentation part 17.4912265 magnetization free energy = -0.640524726265E+03 energy without entropy= -0.640524726265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3640855E-02 (-0.4102388E-02) number of electron 479.9999998 magnetization augmentation part 17.4916157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7893 0.7893 free energy = -0.640528367120E+03 energy without entropy= -0.640528367120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1738201E-03 (-0.8295127E-04) number of electron 479.9999998 magnetization augmentation part 17.4914776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3640 1.1106 1.6175 free energy = -0.640528193300E+03 energy without entropy= -0.640528193300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.7922575E-04 (-0.5877400E-04) number of electron 479.9999998 magnetization augmentation part 17.4914776 magnetization free energy = -0.640528114074E+03 energy without entropy= -0.640528114074E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0510 2 -40.0510 3 -39.5804 4 -39.5804 5 -39.0709 6 -39.0709 7 -43.0207 8 -43.0207 9 -43.6256 10 -43.6256 11 -42.7540 12 -42.7540 13 -97.6980 14 -97.6980 15 -97.7526 16 -97.7526 17 -96.5866 18 -96.5866 19 -97.5615 20 -97.5615 21 -96.8619 22 -96.8619 23 -97.4603 24 -97.4603 25 -96.6990 26 -96.6990 27 -97.9022 28 -97.9022 29 -97.8162 30 -97.8162 31 -79.7002 32 -79.7002 33 -79.2017 34 -79.2017 35 -79.1276 36 -79.1276 37 -78.8715 38 -78.8715 39 -79.6871 40 -79.6871 41 -78.4270 42 -78.4270 43 -79.6726 44 -79.6726 45 -79.2014 46 -79.2014 47 -79.4865 48 -79.4865 49 -78.7253 50 -78.7253 51 -80.1797 52 -80.1797 53 -78.9133 54 -78.9133 55 -79.7672 56 -79.7672 57 -78.8646 58 -78.8646 59 -79.4959 60 -79.4959 61 -78.6569 62 -78.6569 63 -79.3326 64 -79.3326 65 -78.6580 66 -78.6580 67 -42.9067 68 -42.9067 69 -42.9699 70 -42.9699 71 -42.7515 72 -42.7515 73 -42.7425 74 -42.7425 75 -42.5242 76 -42.5242 77 -42.0096 78 -42.0096 79 -42.6669 80 -42.6669 81 -42.4869 82 -42.4869 83 -41.5629 84 -41.5629 85 -43.1301 86 -43.1301 87 -41.6789 88 -41.6789 89 -43.2146 90 -43.2146 91 -42.6512 92 -42.6512 93 -43.1227 94 -43.1227 95 -43.2096 96 -43.2096 97 -43.0758 98 -43.0758 99 -42.7430 100 -42.7430 101 -42.2250 102 -42.2250 103 -41.9433 104 -41.9433 105 -43.0378 106 -43.0378 107 -42.8526 108 -42.8526 109 -44.0534 110 -44.0534 111 -42.0939 112 -42.0939 113 -43.5484 114 -43.5484 115 -42.4680 116 -42.4680 117 -42.7997 118 -42.7997 119 -42.4013 120 -42.4013 121 -42.9828 122 -42.9828 123 -42.0142 124 -42.0142 125 -42.8849 126 -42.8849 127 -42.9162 128 -42.9162 129 -41.9985 130 -41.9985 131 -42.7167 132 -42.7167 133 -42.3469 134 -42.3469 135 -42.7933 136 -42.7933 137 -41.9445 138 -41.9445 E-fermi : -3.9511 XC(G=0): -3.6617 alpha+bet : -2.6498 Fermi energy: -3.9511061142 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7738 2.00000 2 -32.7738 2.00000 3 -32.2969 2.00000 4 -32.2969 2.00000 5 -31.7894 2.00000 6 -31.7894 2.00000 7 -24.8099 2.00000 8 -24.8093 2.00000 9 -24.4926 2.00000 10 -24.4650 2.00000 11 -24.4175 2.00000 12 -24.3751 2.00000 13 -24.3221 2.00000 14 -24.3219 2.00000 15 -24.2035 2.00000 16 -24.1881 2.00000 17 -24.0645 2.00000 18 -24.0629 2.00000 19 -23.9860 2.00000 20 -23.9807 2.00000 21 -23.9182 2.00000 22 -23.9139 2.00000 23 -23.8973 2.00000 24 -23.8971 2.00000 25 -23.8680 2.00000 26 -23.8662 2.00000 27 -23.7220 2.00000 28 -23.7220 2.00000 29 -23.6013 2.00000 30 -23.6009 2.00000 31 -23.4818 2.00000 32 -23.4817 2.00000 33 -23.4393 2.00000 34 -23.4391 2.00000 35 -23.2786 2.00000 36 -23.2784 2.00000 37 -23.2417 2.00000 38 -23.2391 2.00000 39 -23.2000 2.00000 40 -23.1977 2.00000 41 -22.9535 2.00000 42 -22.9533 2.00000 43 -17.5348 2.00000 44 -17.5320 2.00000 45 -17.4419 2.00000 46 -17.4361 2.00000 47 -17.3675 2.00000 48 -17.3674 2.00000 49 -17.2775 2.00000 50 -17.2702 2.00000 51 -17.2036 2.00000 52 -17.1991 2.00000 53 -17.0580 2.00000 54 -17.0476 2.00000 55 -16.4290 2.00000 56 -16.4289 2.00000 57 -16.3139 2.00000 58 -16.3137 2.00000 59 -16.2851 2.00000 60 -16.2817 2.00000 61 -16.1907 2.00000 62 -16.1872 2.00000 63 -16.1827 2.00000 64 -16.1813 2.00000 65 -16.1361 2.00000 66 -16.1335 2.00000 67 -15.7741 2.00000 68 -15.7684 2.00000 69 -15.7560 2.00000 70 -15.7552 2.00000 71 -15.7336 2.00000 72 -15.7275 2.00000 73 -15.2680 2.00000 74 -15.2675 2.00000 75 -15.2381 2.00000 76 -15.2374 2.00000 77 -15.2075 2.00000 78 -15.2061 2.00000 79 -12.5670 2.00000 80 -12.5669 2.00000 81 -12.2072 2.00000 82 -12.1712 2.00000 83 -12.1358 2.00000 84 -12.0968 2.00000 85 -12.0838 2.00000 86 -12.0527 2.00000 87 -12.0309 2.00000 88 -12.0244 2.00000 89 -12.0057 2.00000 90 -11.9916 2.00000 91 -11.8292 2.00000 92 -11.7531 2.00000 93 -11.6868 2.00000 94 -11.6846 2.00000 95 -11.6645 2.00000 96 -11.6535 2.00000 97 -11.6351 2.00000 98 -11.6318 2.00000 99 -11.5434 2.00000 100 -11.5411 2.00000 101 -11.5363 2.00000 102 -11.5136 2.00000 103 -11.3865 2.00000 104 -11.3797 2.00000 105 -11.3601 2.00000 106 -11.3596 2.00000 107 -11.1971 2.00000 108 -11.1797 2.00000 109 -11.0848 2.00000 110 -10.9525 2.00000 111 -10.9339 2.00000 112 -10.8176 2.00000 113 -10.7519 2.00000 114 -10.7518 2.00000 115 -10.3028 2.00000 116 -10.2674 2.00000 117 -10.0798 2.00000 118 -10.0220 2.00000 119 -9.5116 2.00000 120 -9.4749 2.00000 121 -9.4481 2.00000 122 -9.4081 2.00000 123 -9.2832 2.00000 124 -9.2323 2.00000 125 -9.1192 2.00000 126 -9.1041 2.00000 127 -9.0938 2.00000 128 -9.0256 2.00000 129 -8.9888 2.00000 130 -8.9057 2.00000 131 -8.8899 2.00000 132 -8.8694 2.00000 133 -8.8390 2.00000 134 -8.8252 2.00000 135 -8.8031 2.00000 136 -8.7994 2.00000 137 -8.6312 2.00000 138 -8.6096 2.00000 139 -8.5627 2.00000 140 -8.4870 2.00000 141 -8.4212 2.00000 142 -8.4066 2.00000 143 -8.3208 2.00000 144 -8.2127 2.00000 145 -8.1660 2.00000 146 -8.1596 2.00000 147 -8.0700 2.00000 148 -8.0621 2.00000 149 -8.0217 2.00000 150 -7.9177 2.00000 151 -7.2516 2.00000 152 -7.2368 2.00000 153 -7.1016 2.00000 154 -7.0958 2.00000 155 -6.9639 2.00000 156 -6.9545 2.00000 157 -6.8085 2.00000 158 -6.7887 2.00000 159 -6.7547 2.00000 160 -6.7317 2.00000 161 -6.5049 2.00000 162 -6.4728 2.00000 163 -6.4383 2.00000 164 -6.4031 2.00000 165 -6.3874 2.00000 166 -6.3688 2.00000 167 -6.3033 2.00000 168 -6.2900 2.00000 169 -6.2356 2.00000 170 -6.1953 2.00000 171 -6.0949 2.00000 172 -6.0856 2.00000 173 -5.9976 2.00000 174 -5.9125 2.00000 175 -5.8847 2.00000 176 -5.8613 2.00000 177 -5.8355 2.00000 178 -5.8251 2.00000 179 -5.8040 2.00000 180 -5.7205 2.00000 181 -5.6910 2.00000 182 -5.6880 2.00000 183 -5.6796 2.00000 184 -5.6558 2.00000 185 -5.6480 2.00000 186 -5.6380 2.00000 187 -5.6158 2.00000 188 -5.6092 2.00000 189 -5.5872 2.00000 190 -5.5600 2.00000 191 -5.5591 2.00000 192 -5.5440 2.00000 193 -5.5380 2.00000 194 -5.5130 2.00000 195 -5.4894 2.00000 196 -5.4809 2.00000 197 -5.4739 2.00000 198 -5.4412 2.00000 199 -5.4349 2.00000 200 -5.4259 2.00000 201 -5.4070 2.00000 202 -5.4040 2.00000 203 -5.3926 2.00000 204 -5.3889 2.00000 205 -5.3750 2.00000 206 -5.3745 2.00000 207 -5.3648 2.00000 208 -5.3395 2.00000 209 -5.3159 2.00000 210 -5.3117 2.00000 211 -5.2891 2.00000 212 -5.2804 2.00000 213 -5.2735 2.00000 214 -5.2570 2.00000 215 -5.2327 2.00000 216 -5.2122 2.00000 217 -5.1964 2.00000 218 -5.1914 2.00000 219 -5.1808 2.00000 220 -5.1569 2.00000 221 -5.0720 2.00000 222 -5.0374 2.00000 223 -4.7848 2.00000 224 -4.7481 2.00000 225 -4.6390 2.00000 226 -4.6211 2.00000 227 -4.5840 2.00000 228 -4.5711 2.00000 229 -4.5122 2.00000 230 -4.4829 2.00000 231 -4.4601 2.00000 232 -4.4466 2.00000 233 -4.4060 2.00000 234 -4.3815 2.00000 235 -4.3235 2.00000 236 -4.3102 2.00000 237 -4.2616 2.00000 238 -4.2202 2.00000 239 -4.2024 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2.22954 4.12135 -0.007529 0.000867 -0.047341 12.09042 7.32146 4.12135 -0.007529 -0.000867 -0.047341 1.20147 7.01602 6.47489 0.029608 0.000297 0.000069 9.26097 2.53498 6.47489 0.029608 -0.000297 0.000069 1.41697 7.25436 10.69697 0.007043 -0.011615 -0.002869 9.47647 2.29664 10.69697 0.007043 0.011615 -0.002869 4.06517 2.35428 8.51701 -0.022775 -0.052251 0.011290 12.12467 7.19672 8.51701 -0.022775 0.052251 0.011290 6.78907 7.22031 5.11051 -0.017151 -0.006073 0.018457 14.84857 2.33069 5.11051 -0.017151 0.006073 0.018457 6.80152 7.24815 12.12856 -0.016095 -0.007586 -0.023455 14.86102 2.30285 12.12856 -0.016095 0.007586 -0.023455 11.91881 2.35594 8.38757 -0.013487 0.005501 0.009767 3.85931 7.19506 8.38757 -0.013487 -0.005501 0.009767 2.41253 9.21208 4.61241 0.026906 -0.025777 0.005656 10.47203 0.33892 4.61241 0.026906 0.025777 0.005656 2.83757 5.06664 12.25350 0.008165 -0.008425 -0.010520 10.89707 4.48436 12.25350 0.008165 0.008425 -0.010520 2.65120 4.79807 4.76527 -0.014249 -0.000589 0.006405 10.71070 4.75293 4.76527 -0.014249 0.000589 0.006405 2.48585 0.18415 12.27431 -0.009769 0.003678 0.027161 10.54535 9.36685 12.27431 -0.009769 -0.003678 0.027161 6.92881 2.84152 4.36592 0.026974 -0.004282 -0.003017 14.98831 6.70948 4.36592 0.026974 0.004282 -0.003017 6.70109 2.44296 12.05006 0.001695 0.008446 0.011261 14.76059 7.10804 12.05006 0.001695 -0.008446 0.011261 0.23667 9.41754 8.44837 0.021077 0.008619 0.006520 8.29617 0.13346 8.44837 0.021077 -0.008619 0.006520 0.18283 4.95800 8.65974 0.015984 0.005652 0.007817 8.24233 4.59300 8.65974 0.015984 -0.005652 0.007817 1.93756 2.41271 8.20963 -0.027222 0.011722 0.039224 9.99706 7.13829 8.20963 -0.027222 -0.011722 0.039224 6.12952 2.28413 8.30034 0.021444 -0.011771 -0.005697 14.18902 7.26687 8.30034 0.021444 0.011771 -0.005697 4.03098 4.12899 7.47888 -0.011529 0.032462 -0.039401 12.09048 5.42201 7.47888 -0.011529 -0.032462 -0.039401 3.88454 0.61220 9.56963 0.014407 0.030101 0.000894 11.94404 8.93880 9.56963 0.014407 -0.030101 0.000894 4.15120 1.10652 6.74200 0.005171 -0.008996 -0.020213 12.21070 8.44448 6.74200 0.005171 0.008996 -0.020213 4.35714 3.37160 10.24243 -0.051895 0.039053 0.035330 12.41664 6.17940 10.24243 -0.051895 -0.039053 0.035330 7.73948 5.99950 3.63797 0.015096 0.013613 -0.036429 15.79898 3.55150 3.63797 0.015096 -0.013613 -0.036429 7.57226 8.44876 13.73226 0.014479 0.003265 -0.019365 15.63176 1.10224 13.73226 0.014479 -0.003265 -0.019365 4.85870 7.00630 4.41729 -0.044019 -0.022868 -0.019125 12.91820 2.54470 4.41729 -0.044019 0.022868 -0.019125 4.79726 7.46742 12.69057 0.028152 -0.018053 0.001373 12.85676 2.08358 12.69057 0.028152 0.018053 0.001373 6.94774 9.02297 3.91928 -0.007360 -0.039364 0.035158 15.00724 0.52803 3.91928 -0.007360 0.039364 0.035158 6.67129 5.42086 13.15773 -0.004373 -0.012079 0.012570 14.73079 4.13014 13.15773 -0.004373 0.012079 0.012570 6.05902 8.44939 6.66973 -0.009293 -0.019287 0.023168 14.11852 1.10161 6.66973 -0.009293 0.019287 0.023168 6.28779 6.38282 10.33569 0.019487 -0.004731 0.019225 14.34729 3.16818 10.33569 0.019487 0.004731 0.019225 8.73395 7.58988 5.73227 0.050619 0.025333 -0.032417 0.67445 1.96112 5.73227 0.050619 -0.025333 -0.032417 8.81097 6.85625 11.67873 -0.038298 0.009850 0.000993 0.75147 2.69475 11.67873 -0.038298 -0.009850 0.000993 6.61734 5.46221 6.18140 -0.019676 0.045626 0.010249 14.67684 4.08879 6.18140 -0.019676 -0.045626 0.010249 6.72446 9.05099 11.09870 0.012903 -0.040965 0.018494 14.78396 0.50001 11.09870 0.012903 0.040965 0.018494 9.52751 6.31023 8.49808 0.007313 0.021250 0.002263 1.46801 3.24077 8.49808 0.007313 -0.021250 0.002263 9.49465 7.90123 8.59565 0.022645 0.002326 0.012983 1.43515 1.64977 8.59565 0.022645 -0.002326 0.012983 6.65155 3.08706 8.53371 -0.025769 0.032893 -0.002958 14.71105 6.46394 8.53371 -0.025769 -0.032893 -0.002958 6.71059 1.52378 8.54198 -0.010052 -0.009302 -0.016747 14.77009 8.02722 8.54198 -0.010052 0.009302 -0.016747 11.64101 5.23858 6.61455 -0.010108 0.000515 -0.006312 3.58151 4.31242 6.61455 -0.010108 -0.000515 -0.006312 11.59987 8.98476 10.50492 -0.011459 0.034621 -0.048828 3.54037 0.56624 10.50492 -0.011459 -0.034621 -0.048828 4.11960 5.00752 7.91421 -0.012579 -0.018904 -0.008608 12.17910 4.54348 7.91421 -0.012579 0.018904 -0.008608 3.89737 9.24352 9.21918 -0.022333 0.017728 0.028732 11.95687 0.30748 9.21918 -0.022333 -0.017728 0.028732 11.85508 5.60252 10.83519 -0.019478 -0.004606 -0.012706 3.79558 3.94848 10.83519 -0.019478 0.004606 -0.012706 11.48554 9.00127 6.36164 -0.020160 -0.015151 -0.012008 3.42604 0.54973 6.36164 -0.020160 0.015151 -0.012008 5.09107 3.04450 10.83091 0.042714 -0.022683 -0.003655 13.15057 6.50650 10.83091 0.042714 0.022683 -0.003655 4.93474 0.50739 6.71211 0.020241 0.008653 0.012783 12.99424 9.04361 6.71211 0.020241 -0.008653 0.012783 0.43050 0.82578 13.50389 0.013869 0.022380 0.005706 8.49000 8.72522 13.50389 0.013869 -0.022380 0.005706 0.58204 3.74895 3.98361 0.023283 0.008741 0.022442 8.64154 5.80205 3.98361 0.023283 -0.008741 0.022442 7.35459 5.10051 3.52252 -0.004517 0.011649 -0.017068 15.41409 4.45049 3.52252 -0.004517 -0.011649 -0.017068 7.10286 9.28625 13.89664 -0.042842 0.027593 0.011835 15.16236 0.26475 13.89664 -0.042842 -0.027593 0.011835 12.32897 3.33387 4.54535 0.011419 -0.006194 -0.005484 4.26947 6.21713 4.54535 0.011419 0.006194 -0.005484 12.28753 1.28079 12.64249 -0.017094 0.005512 -0.005448 4.22803 8.27021 12.64249 -0.017094 -0.005512 -0.005448 4.18145 6.69088 12.58261 -0.003419 0.024555 0.001858 12.24095 2.86012 12.58261 -0.003419 -0.024555 0.001858 4.23282 7.76452 4.37379 0.014737 0.015993 -0.022938 12.29232 1.78648 4.37379 0.014737 -0.015993 -0.022938 5.86890 5.34245 13.70247 -0.009096 -0.013675 0.000599 13.92840 4.20855 13.70247 -0.009096 0.013675 0.000599 7.55634 9.00230 3.16005 -0.010710 0.025991 0.040961 15.61584 0.54870 3.16005 -0.010710 -0.025991 0.040961 6.79480 4.51594 12.76650 -0.005338 0.015234 -0.014404 14.85430 5.03506 12.76650 -0.005338 -0.015234 -0.014404 6.99316 0.39631 4.26072 0.051400 0.019376 -0.047543 15.05266 9.15469 4.26072 0.051400 -0.019376 -0.047543 5.46643 6.54559 9.82389 -0.022341 0.007156 -0.016907 13.52593 3.00541 9.82389 -0.022341 -0.007156 -0.016907 5.39132 7.96748 7.24594 0.019771 0.043953 0.000345 13.45082 1.58352 7.24594 0.019771 -0.043953 0.000345 6.84439 5.74043 9.84036 0.009966 -0.002378 -0.010399 14.90389 3.81057 9.84036 0.009966 0.002378 -0.010399 6.79086 8.76381 7.26967 -0.006015 0.010839 0.041163 14.85036 0.78719 7.26967 -0.006015 -0.010839 0.041163 9.32894 6.05558 11.94382 0.009245 -0.017991 0.008401 1.26944 3.49542 11.94382 0.009245 0.017991 0.008401 9.20178 8.40413 5.41093 -0.010711 0.019451 -0.018666 1.14228 1.14687 5.41093 -0.010711 -0.019451 -0.018666 9.17887 7.34312 6.58179 -0.013809 -0.041028 0.032862 1.11937 2.20788 6.58179 -0.013809 0.041028 0.032862 9.43724 7.61774 11.79942 0.027393 0.020359 -0.004947 1.37774 1.93326 11.79942 0.027393 -0.020359 -0.004947 7.09541 5.26315 7.02797 -0.002631 -0.033573 -0.006207 15.15491 4.28785 7.02797 -0.002631 0.033573 -0.006207 7.19088 9.12111 10.23669 -0.010771 0.022565 -0.002974 15.25038 0.42989 10.23669 -0.010771 -0.022565 -0.002974 6.59148 4.60403 5.68677 0.025542 0.025921 0.031957 14.65098 4.94697 5.68677 0.025542 -0.025921 0.031957 6.68244 0.42516 11.46101 -0.012798 0.019034 -0.011322 14.74194 9.12584 11.46101 -0.012798 -0.019034 -0.011322 ----------------------------------------------------------------------------------- total drift: -0.046978 -0.000000 0.003180 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2057318569 eV energy without entropy= -648.2057318569 energy(sigma->0) = -648.20573186 d Force = 0.5369295E-02[ 0.252E-02, 0.822E-02] d Energy = 0.5535177E-02-0.166E-03 d Force =-0.3144083E+01[-0.313E+01,-0.316E+01] d Ewald =-0.3144064E+01-0.190E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005535 1 .order -0.005369 -0.008220 -0.002519 (g-gl).g = 0.199E-01 g.g = 0.242E-01 gl.gl = 0.241E-01 g(Force) = 0.242E-01 g(Stress)= 0.000E+00 ortho = 0.706E-03 gamma = 0.82434 trial = 0.33166 opt step = 0.47818 (harmonic = 0.47818) maximal distance =0.01111510 next E = -648.206122 (d E = -0.00593) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.2889213E-03 (-0.3100098E-01) number of electron 480.0000002 magnetization augmentation part 17.4908259 magnetization free energy = -0.640527904378E+03 energy without entropy= -0.640527904378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6891011E-03 (-0.8200597E-03) number of electron 480.0000002 magnetization augmentation part 17.4911276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8568 0.8568 free energy = -0.640528593480E+03 energy without entropy= -0.640528593480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2546293E-04 (-0.1810931E-04) number of electron 480.0000002 magnetization augmentation part 17.4911276 magnetization free energy = -0.640528568017E+03 energy without entropy= -0.640528568017E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0504 2 -40.0504 3 -39.5803 4 -39.5803 5 -39.0716 6 -39.0716 7 -43.0226 8 -43.0226 9 -43.6244 10 -43.6244 11 -42.7561 12 -42.7561 13 -97.7008 14 -97.7008 15 -97.7505 16 -97.7505 17 -96.5873 18 -96.5873 19 -97.5622 20 -97.5622 21 -96.8622 22 -96.8622 23 -97.4595 24 -97.4595 25 -96.6974 26 -96.6974 27 -97.9055 28 -97.9055 29 -97.8164 30 -97.8164 31 -79.7094 32 -79.7094 33 -79.2017 34 -79.2017 35 -79.1204 36 -79.1204 37 -78.8815 38 -78.8815 39 -79.6880 40 -79.6880 41 -78.4262 42 -78.4262 43 -79.6749 44 -79.6749 45 -79.2007 46 -79.2007 47 -79.4932 48 -79.4932 49 -78.7264 50 -78.7264 51 -80.1784 52 -80.1784 53 -78.9135 54 -78.9135 55 -79.7699 56 -79.7699 57 -78.8669 58 -78.8669 59 -79.4868 60 -79.4868 61 -78.6589 62 -78.6589 63 -79.3344 64 -79.3344 65 -78.6602 66 -78.6602 67 -42.8976 68 -42.8976 69 -42.9646 70 -42.9646 71 -42.7542 72 -42.7542 73 -42.7424 74 -42.7424 75 -42.5147 76 -42.5147 77 -42.0201 78 -42.0201 79 -42.6661 80 -42.6661 81 -42.4863 82 -42.4863 83 -41.5598 84 -41.5598 85 -43.1263 86 -43.1263 87 -41.6792 88 -41.6792 89 -43.2162 90 -43.2162 91 -42.6485 92 -42.6485 93 -43.1338 94 -43.1338 95 -43.2042 96 -43.2042 97 -43.0858 98 -43.0858 99 -42.7351 100 -42.7351 101 -42.2285 102 -42.2285 103 -41.9452 104 -41.9452 105 -43.0434 106 -43.0434 107 -42.8513 108 -42.8513 109 -44.0633 110 -44.0633 111 -42.0911 112 -42.0911 113 -43.5423 114 -43.5423 115 -42.4711 116 -42.4711 117 -42.8027 118 -42.8027 119 -42.4052 120 -42.4052 121 -42.9854 122 -42.9854 123 -42.0196 124 -42.0196 125 -42.8904 126 -42.8904 127 -42.8965 128 -42.8965 129 -42.0070 130 -42.0070 131 -42.7195 132 -42.7195 133 -42.3443 134 -42.3443 135 -42.7967 136 -42.7967 137 -41.9564 138 -41.9564 E-fermi : -3.9520 XC(G=0): -3.6643 alpha+bet : -2.6498 Fermi energy: -3.9519511079 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7732 2.00000 2 -32.7732 2.00000 3 -32.2968 2.00000 4 -32.2968 2.00000 5 -31.7901 2.00000 6 -31.7901 2.00000 7 -24.8111 2.00000 8 -24.8106 2.00000 9 -24.4933 2.00000 10 -24.4662 2.00000 11 -24.4171 2.00000 12 -24.3759 2.00000 13 -24.3239 2.00000 14 -24.3231 2.00000 15 -24.2045 2.00000 16 -24.1892 2.00000 17 -24.0665 2.00000 18 -24.0650 2.00000 19 -23.9797 2.00000 20 -23.9742 2.00000 21 -23.9203 2.00000 22 -23.9155 2.00000 23 -23.8999 2.00000 24 -23.8997 2.00000 25 -23.8685 2.00000 26 -23.8667 2.00000 27 -23.7156 2.00000 28 -23.7156 2.00000 29 -23.6019 2.00000 30 -23.6015 2.00000 31 -23.4838 2.00000 32 -23.4837 2.00000 33 -23.4471 2.00000 34 -23.4469 2.00000 35 -23.2821 2.00000 36 -23.2819 2.00000 37 -23.2455 2.00000 38 -23.2428 2.00000 39 -23.2044 2.00000 40 -23.2021 2.00000 41 -22.9520 2.00000 42 -22.9517 2.00000 43 -17.5379 2.00000 44 -17.5350 2.00000 45 -17.4419 2.00000 46 -17.4362 2.00000 47 -17.3657 2.00000 48 -17.3655 2.00000 49 -17.2801 2.00000 50 -17.2728 2.00000 51 -17.2041 2.00000 52 -17.1996 2.00000 53 -17.0576 2.00000 54 -17.0471 2.00000 55 -16.4289 2.00000 56 -16.4287 2.00000 57 -16.3132 2.00000 58 -16.3130 2.00000 59 -16.2838 2.00000 60 -16.2802 2.00000 61 -16.1915 2.00000 62 -16.1879 2.00000 63 -16.1823 2.00000 64 -16.1810 2.00000 65 -16.1354 2.00000 66 -16.1328 2.00000 67 -15.7740 2.00000 68 -15.7683 2.00000 69 -15.7560 2.00000 70 -15.7551 2.00000 71 -15.7334 2.00000 72 -15.7274 2.00000 73 -15.2687 2.00000 74 -15.2682 2.00000 75 -15.2388 2.00000 76 -15.2380 2.00000 77 -15.2083 2.00000 78 -15.2068 2.00000 79 -12.5680 2.00000 80 -12.5679 2.00000 81 -12.2051 2.00000 82 -12.1709 2.00000 83 -12.1379 2.00000 84 -12.0969 2.00000 85 -12.0818 2.00000 86 -12.0543 2.00000 87 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-.375E+01 -.410E+00 0.701E+01 0.392E-03 -.137E-02 -.598E-03 -.335E+02 0.602E+01 0.750E+01 0.373E+02 -.648E+01 -.145E+02 -.375E+01 0.410E+00 0.701E+01 0.392E-03 0.137E-02 -.598E-03 0.569E+01 0.664E+02 0.111E+03 -.599E+01 -.731E+02 -.115E+03 0.323E+00 0.669E+01 0.393E+01 -.280E-03 0.970E-03 -.242E-03 0.569E+01 -.664E+02 0.111E+03 -.599E+01 0.731E+02 -.115E+03 0.323E+00 -.669E+01 0.393E+01 -.280E-03 -.970E-03 -.242E-03 0.702E+01 -.692E+02 -.118E+03 -.749E+01 0.763E+02 0.121E+03 0.449E+00 -.703E+01 -.286E+01 0.950E-04 -.721E-03 -.927E-03 0.702E+01 0.692E+02 -.118E+03 -.749E+01 -.763E+02 0.121E+03 0.449E+00 0.703E+01 -.286E+01 0.950E-04 0.721E-03 -.927E-03 ----------------------------------------------------------------------------------------------- -.363E+02 -.340E-10 -.122E+03 -.123E-12 0.284E-13 -.597E-12 0.366E+02 0.000E+00 0.122E+03 -.240E+00 0.751E-11 -.276E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.03247 2.22968 4.12109 -0.008431 -0.000788 -0.048447 12.09197 7.32132 4.12109 -0.008431 0.000788 -0.048447 1.20340 7.01574 6.47402 0.026054 -0.001367 0.000223 9.26290 2.53526 6.47402 0.026054 0.001367 0.000223 1.41733 7.25396 10.69718 0.005909 -0.010653 -0.002263 9.47683 2.29704 10.69718 0.005909 0.010653 -0.002263 4.06485 2.35292 8.51712 -0.018935 -0.029605 0.006602 12.12435 7.19808 8.51712 -0.018935 0.029605 0.006602 6.78986 7.22049 5.11195 -0.015990 -0.004844 0.015610 14.84936 2.33051 5.11195 -0.015990 0.004844 0.015610 6.80138 7.24833 12.12819 -0.016562 -0.008915 -0.019626 14.86088 2.30267 12.12819 -0.016562 0.008915 -0.019626 11.91854 2.35671 8.38837 -0.013510 0.002820 0.010802 3.85904 7.19429 8.38837 -0.013510 -0.002820 0.010802 2.41304 9.21229 4.61184 0.029002 -0.026284 0.004721 10.47254 0.33871 4.61184 0.029002 0.026284 0.004721 2.83835 5.06649 12.25344 0.008627 -0.008448 -0.009971 10.89785 4.48451 12.25344 0.008627 0.008448 -0.009971 2.65184 4.79828 4.76432 -0.010177 0.001533 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-0.002182 -0.016516 4.15163 1.10675 6.74118 -0.003578 -0.015630 -0.022645 12.21113 8.44425 6.74118 -0.003578 0.015630 -0.022645 4.35685 3.37199 10.24216 -0.058000 0.032435 0.026603 12.41635 6.17901 10.24216 -0.058000 -0.032435 0.026603 7.74030 6.00043 3.63944 -0.027472 0.004153 -0.047378 15.79980 3.55057 3.63944 -0.027472 -0.004153 -0.047378 7.57175 8.44896 13.73254 0.036791 -0.028212 -0.029503 15.63125 1.10204 13.73254 0.036791 0.028212 -0.029503 4.86041 7.00679 4.41667 -0.039744 -0.052868 -0.022997 12.91991 2.54421 4.41667 -0.039744 0.052868 -0.022997 4.79714 7.46799 12.69065 0.032626 -0.018026 -0.000404 12.85664 2.08301 12.69065 0.032626 0.018026 -0.000404 6.94791 9.02254 3.91966 -0.031623 -0.020928 0.079282 15.00741 0.52846 3.91966 -0.031623 0.020928 0.079282 6.67156 5.42117 13.15789 -0.005775 -0.012996 0.010324 14.73106 4.12983 13.15789 -0.005775 0.012996 0.010324 6.05858 8.44998 6.67020 -0.010973 -0.013513 0.029901 14.11808 1.10102 6.67020 -0.010973 0.013513 0.029901 6.28719 6.38299 10.33556 0.018486 -0.001124 0.022415 14.34669 3.16801 10.33556 0.018486 0.001124 0.022415 8.73454 7.59039 5.73335 0.061548 -0.002043 0.028410 0.67504 1.96061 5.73335 0.061548 0.002043 0.028410 8.81126 6.85660 11.67866 -0.059402 0.003022 -0.002808 0.75176 2.69440 11.67866 -0.059402 -0.003022 -0.002808 6.61698 5.46207 6.18196 -0.023879 0.056626 0.011883 14.67648 4.08893 6.18196 -0.023879 -0.056626 0.011883 6.72409 9.05143 11.09839 0.017949 -0.066665 -0.009715 14.78359 0.49957 11.09839 0.017949 0.066665 -0.009715 9.52634 6.31024 8.49656 0.025433 0.043604 -0.006616 1.46684 3.24076 8.49656 0.025433 -0.043604 -0.006616 9.49445 7.90184 8.59637 0.039455 -0.019861 -0.001127 1.43495 1.64916 8.59637 0.039455 0.019861 -0.001127 6.65121 3.08726 8.53380 -0.022440 0.035786 -0.001708 14.71071 6.46374 8.53380 -0.022440 -0.035786 -0.001708 6.71090 1.52384 8.54091 -0.009808 -0.005159 -0.016411 14.77040 8.02716 8.54091 -0.009808 0.005159 -0.016411 11.64126 5.23792 6.61345 -0.001831 0.005470 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6.99436 0.39631 4.26108 0.049687 0.001348 -0.054304 15.05386 9.15469 4.26108 0.049687 -0.001348 -0.054304 5.46587 6.54570 9.82378 -0.024909 0.007323 -0.018160 13.52537 3.00530 9.82378 -0.024909 -0.007323 -0.018160 5.39077 7.96835 7.24652 0.020737 0.042602 0.000266 13.45027 1.58265 7.24652 0.020737 -0.042602 0.000266 6.84358 5.74046 9.84056 0.013915 -0.007077 -0.014065 14.90308 3.81054 9.84056 0.013915 0.007077 -0.014065 6.79037 8.76473 7.27010 -0.007949 0.009574 0.040200 14.84987 0.78627 7.27010 -0.007949 -0.009574 0.040200 9.32858 6.05571 11.94333 0.016666 -0.023752 0.011799 1.26908 3.49529 11.94333 0.016666 0.023752 0.011799 9.20162 8.40428 5.41211 0.002109 0.040107 -0.028037 1.14212 1.14672 5.41211 0.002109 -0.040107 -0.028037 9.17894 7.34509 6.58520 -0.032666 -0.029603 -0.011766 1.11944 2.20591 6.58520 -0.032666 0.029603 -0.011766 9.43709 7.61782 11.79896 0.041685 0.033438 -0.000562 1.37759 1.93318 11.79896 0.041685 -0.033438 -0.000562 7.09543 5.26254 7.02807 -0.000742 -0.033833 -0.001965 15.15493 4.28846 7.02807 -0.000742 0.033833 -0.001965 7.19066 9.12157 10.23599 -0.018671 0.020255 0.012239 15.25016 0.42943 10.23599 -0.018671 -0.020255 0.012239 6.59060 4.60427 5.68717 0.026316 0.017811 0.026842 14.65010 4.94673 5.68717 0.026316 -0.017811 0.026842 6.68230 0.42495 11.46012 -0.015068 0.047449 0.002195 14.74180 9.12605 11.46012 -0.015068 -0.047449 0.002195 ----------------------------------------------------------------------------------- total drift: -0.027063 -0.000000 0.011521 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2065470748 eV energy without entropy= -648.2065470748 energy(sigma->0) = -648.20654707 d Force = 0.7203857E-03[ 0.328E-03, 0.111E-02] d Energy = 0.8152178E-03-0.948E-04 d Force =-0.1377516E+01[-0.137E+01,-0.138E+01] d Ewald =-0.1377515E+01-0.824E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2260735E-02 (-0.5967661E-01) number of electron 480.0000007 magnetization augmentation part 17.4894669 magnetization free energy = -0.640530854214E+03 energy without entropy= -0.640530854214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1315674E-02 (-0.1515438E-02) number of electron 480.0000007 magnetization augmentation part 17.4895959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8079 0.8079 free energy = -0.640532169888E+03 energy without entropy= -0.640532169888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6390512E-04 (-0.2831917E-04) number of electron 480.0000007 magnetization augmentation part 17.4895959 magnetization free energy = -0.640532105983E+03 energy without entropy= -0.640532105983E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0501 2 -40.0501 3 -39.5798 4 -39.5798 5 -39.0726 6 -39.0726 7 -43.0277 8 -43.0277 9 -43.6239 10 -43.6239 11 -42.7553 12 -42.7553 13 -97.7022 14 -97.7022 15 -97.7495 16 -97.7495 17 -96.5871 18 -96.5871 19 -97.5613 20 -97.5613 21 -96.8636 22 -96.8636 23 -97.4575 24 -97.4575 25 -96.6989 26 -96.6989 27 -97.9083 28 -97.9083 29 -97.8164 30 -97.8164 31 -79.7158 32 -79.7158 33 -79.2023 34 -79.2023 35 -79.1160 36 -79.1160 37 -78.8968 38 -78.8968 39 -79.6882 40 -79.6882 41 -78.4234 42 -78.4234 43 -79.6739 44 -79.6739 45 -79.1969 46 -79.1969 47 -79.4953 48 -79.4953 49 -78.7286 50 -78.7286 51 -80.1799 52 -80.1799 53 -78.9122 54 -78.9122 55 -79.7765 56 -79.7765 57 -78.8675 58 -78.8675 59 -79.4810 60 -79.4810 61 -78.6568 62 -78.6568 63 -79.3381 64 -79.3381 65 -78.6615 66 -78.6615 67 -42.9110 68 -42.9110 69 -42.9791 70 -42.9791 71 -42.7516 72 -42.7516 73 -42.7473 74 -42.7473 75 -42.5227 76 -42.5227 77 -42.0359 78 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=-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 95433.94405 96388.74975************ -0.00000 0.00000 128.29563 Hartree102927.13833103181.09723-95856.00040 0.00000 -0.00000 83.67831 E(xc) -2037.98687 -2033.34590 -2041.70534 0.00000 -0.00000 0.42117 Local ************************196250.16737 0.00000 -0.00000 -206.74837 n-local 79.87924 83.07011 76.91956 -0.00000 0.00000 -0.40629 augment -43.49991 -56.04845 -34.02233 0.00000 -0.00000 -0.25291 Kinetic 8296.94554 8087.22252 8468.02777 -0.00000 -0.00000 -6.36059 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.60810 -8.80086 -8.20320 0.00000 0.00000 0.03299 ------------------------------------------------------------------------------------- Total -9.95943 -13.20126 -2.25051 0.00000 0.00000 -1.34005 in kB -3.98644 -5.28403 -0.90081 0.00000 0.00000 -0.53638 external pressure = -3.39 kB 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3.81064 9.84055 0.013162 0.003443 -0.010405 6.78965 8.76601 7.27134 -0.014764 0.005135 0.032494 14.84915 0.78499 7.27134 -0.014764 -0.005135 0.032494 9.32844 6.05547 11.94296 0.000773 0.002215 0.003695 1.26894 3.49553 11.94296 0.000773 -0.002215 0.003695 9.20146 8.40516 5.41306 0.015232 0.046988 -0.024562 1.14196 1.14584 5.41306 0.015232 -0.046988 -0.024562 9.17846 7.34695 6.58910 -0.029751 -0.017900 -0.031918 1.11896 2.20405 6.58910 -0.029751 0.017900 -0.031918 9.43765 7.61850 11.79839 0.019809 0.009428 -0.002130 1.37815 1.93250 11.79839 0.019809 -0.009428 -0.002130 7.09544 5.26120 7.02815 -0.001644 -0.022418 -0.001235 15.15494 4.28980 7.02815 -0.001644 0.022418 -0.001235 7.19006 9.12249 10.23535 -0.016183 0.012244 0.009713 15.24956 0.42851 10.23535 -0.016183 -0.012244 0.009713 6.59000 4.60487 5.68812 0.023386 0.022994 0.019786 14.64950 4.94613 5.68812 0.023386 -0.022994 0.019786 6.68186 0.42552 11.45907 -0.015454 0.013451 -0.002637 14.74136 9.12548 11.45907 -0.015454 -0.013451 -0.002637 ----------------------------------------------------------------------------------- total drift: -0.115935 -0.000000 0.026987 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2104002816 eV energy without entropy= -648.2104002816 energy(sigma->0) = -648.21040028 d Force = 0.3886963E-02[ 0.279E-02, 0.498E-02] d Energy = 0.3853207E-02 0.338E-04 d Force = 0.4700908E+00[ 0.477E+00, 0.463E+00] d Ewald = 0.4700940E+00-0.322E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003853 1 .order -0.003887 -0.004981 -0.002793 (g-gl).g = 0.118E-01 g.g = 0.127E-01 gl.gl = 0.242E-01 g(Force) = 0.127E-01 g(Stress)= 0.000E+00 ortho = 0.224E-02 gamma = 0.48934 trial = 0.36097 opt step = 0.82201 (harmonic = 0.82201) maximal distance =0.00888323 next E = -648.212218 (d E = -0.00567) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.7592078E-03 (-0.9652530E-01) number of electron 480.0000014 magnetization augmentation part 17.4877737 magnetization free energy = -0.640531410680E+03 energy without entropy= -0.640531410680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2061733E-02 (-0.2411358E-02) number of electron 480.0000014 magnetization augmentation part 17.4879706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8151 0.8151 free energy = -0.640533472413E+03 energy without entropy= -0.640533472413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9516374E-04 (-0.4781282E-04) number of electron 480.0000014 magnetization augmentation part 17.4879706 magnetization free energy = -0.640533377249E+03 energy without entropy= -0.640533377249E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 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Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 95434.37081 96387.68719************ -0.00000 0.00000 128.93302 Hartree102927.64756103179.60915-95856.12593 0.00000 -0.00000 84.36360 E(xc) -2037.95564 -2033.32275 -2041.67583 -0.00000 0.00000 0.43028 Local ************************196250.44728 -0.00000 0.00000 -208.27541 n-local 79.98916 83.12250 76.98729 -0.00000 -0.00000 -0.36246 augment -43.49154 -56.06745 -34.03951 -0.00000 0.00000 -0.24063 Kinetic 8296.90430 8087.05766 8467.82447 -0.00000 -0.00000 -6.48182 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.60482 -8.80289 -8.19715 0.00000 0.00000 0.03527 ------------------------------------------------------------------------------------- Total -10.16838 -13.29998 -2.19795 0.00000 0.00000 -1.59816 in kB -4.07007 -5.32355 -0.87977 0.00000 0.00000 -0.63969 external pressure = -3.42 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.828E+01 -.136E+02 0.116E+04 0.882E+01 0.144E+02 -.116E+04 -.523E+00 -.686E+00 -.205E+01 -.328E-02 -.538E-02 0.123E-01 -.828E+01 0.136E+02 0.116E+04 0.882E+01 -.144E+02 -.116E+04 -.523E+00 0.686E+00 -.205E+01 -.328E-02 0.538E-02 0.123E-01 -.127E+02 -.518E+01 0.510E+03 0.131E+02 0.501E+01 -.511E+03 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-.740E-03 0.225E-03 0.706E+01 -.690E+02 -.117E+03 -.753E+01 0.760E+02 0.120E+03 0.448E+00 -.698E+01 -.282E+01 -.149E-02 0.105E-02 -.196E-02 0.706E+01 0.690E+02 -.117E+03 -.753E+01 -.760E+02 0.120E+03 0.448E+00 0.698E+01 -.282E+01 -.149E-02 -.105E-02 -.196E-02 ----------------------------------------------------------------------------------------------- -.349E+02 -.914E-10 -.121E+03 0.424E-12 -.426E-13 -.102E-11 0.349E+02 0.000E+00 0.121E+03 -.136E+00 0.238E-10 -.158E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.03639 2.23004 4.11844 -0.011389 -0.002848 -0.045485 12.09589 7.32096 4.11844 -0.011389 0.002848 -0.045485 1.20974 7.01491 6.47163 0.020712 -0.000684 0.005927 9.26924 2.53609 6.47163 0.020712 0.000684 0.005927 1.41854 7.25245 10.69768 -0.000506 -0.009915 0.000174 9.47804 2.29855 10.69768 -0.000506 0.009915 0.000174 4.06321 2.34801 8.51767 -0.000849 0.053113 -0.024318 12.12271 7.20299 8.51767 -0.000849 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6.78873 8.76765 7.27291 -0.024522 -0.000658 0.022687 14.84823 0.78335 7.27291 -0.024522 0.000658 0.022687 9.32826 6.05515 11.94248 -0.020901 0.036060 -0.006634 1.26876 3.49585 11.94248 -0.020901 -0.036060 -0.006634 9.20126 8.40628 5.41426 0.030876 0.055371 -0.019906 1.14176 1.14472 5.41426 0.030876 -0.055371 -0.019906 9.17785 7.34933 6.59408 -0.026248 -0.003536 -0.056301 1.11835 2.20167 6.59408 -0.026248 0.003536 -0.056301 9.43835 7.61936 11.79767 -0.009893 -0.022344 -0.003911 1.37885 1.93164 11.79767 -0.009893 0.022344 -0.003911 7.09546 5.25950 7.02825 -0.003667 -0.007826 0.000084 15.15496 4.29150 7.02825 -0.003667 0.007826 0.000084 7.18930 9.12366 10.23453 -0.013414 0.001624 0.006208 15.24880 0.42734 10.23453 -0.013414 -0.001624 0.006208 6.58923 4.60564 5.68933 0.019118 0.031048 0.011277 14.64873 4.94536 5.68933 0.019118 -0.031048 0.011277 6.68131 0.42625 11.45774 -0.016469 -0.031084 -0.009377 14.74081 9.12475 11.45774 -0.016469 0.031084 -0.009377 ----------------------------------------------------------------------------------- total drift: -0.114001 -0.000000 0.022911 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2120681381 eV energy without entropy= -648.2120681381 energy(sigma->0) = -648.21206814 d Force = 0.1681228E-02[-0.205E-03, 0.357E-02] d Energy = 0.1667856E-02 0.134E-04 d Force = 0.6204100E+00[ 0.632E+00, 0.609E+00] d Ewald = 0.6204181E+00-0.809E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.6694725E-03 (-0.7376355E-01) number of electron 480.0000019 magnetization augmentation part 17.4890590 magnetization free energy = -0.640534141885E+03 energy without entropy= -0.640534141885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1584439E-02 (-0.1822892E-02) number of electron 480.0000019 magnetization augmentation part 17.4890058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8183 0.8183 free energy = -0.640535726324E+03 energy without entropy= -0.640535726324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7314113E-04 (-0.3445393E-04) number of electron 480.0000019 magnetization augmentation part 17.4890058 magnetization free energy = -0.640535653183E+03 energy without entropy= -0.640535653183E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0508 2 -40.0508 3 -39.5767 4 -39.5767 5 -39.0746 6 -39.0746 7 -43.0413 8 -43.0413 9 -43.6261 10 -43.6261 11 -42.7511 12 -42.7511 13 -97.7054 14 -97.7054 15 -97.7496 16 -97.7496 17 -96.5889 18 -96.5889 19 -97.5586 20 -97.5586 21 -96.8680 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----------------------------------------------------------------------------------------------- -.343E+02 -.692E-10 -.120E+03 -.206E-12 -.114E-12 0.638E-11 0.344E+02 0.000E+00 0.121E+03 -.241E+00 -.598E-11 -.402E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.03794 2.23016 4.11654 -0.009723 -0.004653 -0.040524 12.09744 7.32084 4.11654 -0.009723 0.004653 -0.040524 1.21288 7.01453 6.47067 0.020534 -0.001530 0.005669 9.27238 2.53647 6.47067 0.020534 0.001530 0.005669 1.41907 7.25162 10.69791 -0.002739 -0.009396 0.000906 9.47857 2.29938 10.69791 -0.002739 0.009396 0.000906 4.06247 2.34669 8.51752 0.000810 0.073507 -0.034997 12.12197 7.20431 8.51752 0.000810 -0.073507 -0.034997 6.79203 7.22092 5.11866 0.005780 -0.001833 0.003879 14.85153 2.33008 5.11866 0.005780 0.001833 0.003879 6.79981 7.24838 12.12549 -0.001659 -0.007358 0.002862 14.85931 2.30262 12.12549 -0.001659 0.007358 0.002862 11.91649 2.35980 8.39237 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6.94707 9.02010 3.92625 0.035819 0.014976 0.002476 15.00657 0.53090 3.92625 0.035819 -0.014976 0.002476 6.67213 5.42169 13.15919 -0.007829 0.012258 0.003088 14.73163 4.12931 13.15919 -0.007829 -0.012258 0.003088 6.05737 8.45222 6.67393 0.030453 0.017986 0.013090 14.11687 1.09878 6.67393 0.030453 -0.017986 0.013090 6.28507 6.38359 10.33562 -0.009448 -0.018237 -0.029868 14.34457 3.16741 10.33562 -0.009448 0.018237 -0.029868 8.74056 7.59152 5.74002 -0.003022 0.010828 -0.031706 0.68106 1.95948 5.74002 -0.003022 -0.010828 -0.031706 8.80979 6.85797 11.67847 0.038438 0.007364 0.007681 0.75029 2.69303 11.67847 0.038438 -0.007364 0.007681 6.61407 5.46469 6.18539 -0.007189 -0.009732 0.034295 14.67357 4.08631 6.18539 -0.007189 0.009732 0.034295 6.72395 9.05003 11.09670 0.010473 0.044328 0.008045 14.78345 0.50097 11.09670 0.010473 -0.044328 0.008045 9.52309 6.31261 8.49056 -0.008749 -0.017847 0.030662 1.46359 3.23839 8.49056 -0.008749 0.017847 0.030662 9.49602 7.90322 8.59946 -0.011929 0.024293 0.031133 1.43652 1.64778 8.59946 -0.011929 -0.024293 0.031133 6.64820 3.09010 8.53395 -0.019154 -0.002519 -0.004810 14.70770 6.46090 8.53395 -0.019154 0.002519 -0.004810 6.71191 1.52356 8.53569 0.003875 0.019195 -0.011741 14.77141 8.02744 8.53569 0.003875 -0.019195 -0.011741 11.64168 5.23545 6.60931 -0.027085 -0.006929 -0.024734 3.58218 4.31555 6.60931 -0.027085 0.006929 -0.024734 11.59398 8.98384 10.50084 -0.020674 0.002787 0.016532 3.53448 0.56716 10.50084 -0.020674 -0.002787 0.016532 4.11758 5.00666 7.91324 -0.017578 -0.004179 -0.007151 12.17708 4.54434 7.91324 -0.017578 0.004179 -0.007151 3.89076 9.24556 9.22233 -0.005589 -0.022911 -0.019714 11.95026 0.30544 9.22233 -0.005589 0.022911 -0.019714 11.85010 5.60271 10.83621 -0.000285 -0.007984 0.011430 3.79060 3.94829 10.83621 -0.000285 0.007984 0.011430 11.48569 8.99948 6.35637 0.003805 -0.011438 -0.016228 3.42619 0.55152 6.35637 0.003805 0.011438 -0.016228 5.09045 3.04052 10.82651 -0.026243 0.032299 -0.016079 13.14995 6.51048 10.82651 -0.026243 -0.032299 -0.016079 4.93636 0.50657 6.71216 0.002241 0.007160 -0.004651 12.99586 9.04443 6.71216 0.002241 -0.007160 -0.004651 0.43055 0.82900 13.50489 -0.006936 0.006816 0.012018 8.49005 8.72200 13.50489 -0.006936 -0.006816 0.012018 0.58190 3.75924 3.99157 -0.023901 -0.003571 -0.000623 8.64140 5.79176 3.99157 -0.023901 0.003571 -0.000623 7.34537 5.11252 3.51580 0.016487 0.015810 -0.011803 15.40487 4.43848 3.51580 0.016487 -0.015810 -0.011803 7.09991 9.28763 13.89431 0.000918 -0.006062 0.000476 15.15941 0.26337 13.89431 0.000918 0.006062 0.000476 12.33489 3.33152 4.54342 -0.032499 0.024288 -0.002763 4.27539 6.21948 4.54342 -0.032499 -0.024288 -0.002763 12.28719 1.27854 12.64497 0.009080 0.003691 -0.003020 4.22769 8.27246 12.64497 0.009080 -0.003691 -0.003020 4.17902 6.69643 12.58435 0.008876 -0.006745 -0.000744 12.23852 2.85457 12.58435 0.008876 0.006745 -0.000744 4.24377 7.76771 4.36620 -0.005094 0.007234 -0.021522 12.30327 1.78329 4.36620 -0.005094 -0.007234 -0.021522 5.86577 5.34282 13.69792 -0.010828 -0.018057 0.002403 13.92527 4.20818 13.69792 -0.010828 0.018057 0.002403 7.55478 8.99715 3.16600 -0.016984 -0.019071 0.029308 15.61428 0.55385 3.16600 -0.016984 0.019071 0.029308 6.79536 4.51919 12.76312 -0.007259 0.000290 -0.009819 14.85486 5.03181 12.76312 -0.007259 -0.000290 -0.009819 7.00239 0.39621 4.25888 0.016745 0.018147 -0.002931 15.06189 9.15479 4.25888 0.016745 -0.018147 -0.002931 5.46299 6.54646 9.82279 0.013640 -0.001339 0.006934 13.52249 3.00454 9.82279 0.013640 0.001339 0.006934 5.38925 7.97413 7.24961 -0.017203 0.002163 0.032941 13.44875 1.57687 7.24961 -0.017203 -0.002163 0.032941 6.84134 5.74018 9.84046 0.001033 0.011283 0.000078 14.90084 3.81082 9.84046 0.001033 -0.011283 0.000078 6.78761 8.76893 7.27451 0.002004 0.008581 0.038823 14.84711 0.78207 7.27451 0.002004 -0.008581 0.038823 9.32778 6.05548 11.94199 -0.011908 0.025304 -0.001737 1.26828 3.49552 11.94199 -0.011908 -0.025304 -0.001737 9.20160 8.40806 5.41489 0.011161 0.001389 0.008888 1.14210 1.14294 5.41489 0.011161 -0.001389 0.008888 9.17694 7.35114 6.59711 0.007772 -0.008529 -0.014750 1.11744 2.19986 6.59711 0.007772 0.008529 -0.014750 9.43875 7.61968 11.79703 -0.014015 -0.027194 -0.001601 1.37925 1.93132 11.79703 -0.014015 0.027194 -0.001601 7.09542 5.25802 7.02833 0.001610 0.001557 0.013528 15.15492 4.29298 7.02833 0.001610 -0.001557 0.013528 7.18848 9.12461 10.23399 -0.005758 -0.002054 -0.006314 15.24798 0.42639 10.23399 -0.005758 0.002054 -0.006314 6.58893 4.60675 5.69047 0.013999 0.025546 -0.001100 14.64843 4.94425 5.69047 0.013999 -0.025546 -0.001100 6.68061 0.42633 11.45654 -0.017336 -0.025993 -0.001576 14.74011 9.12467 11.45654 -0.017336 0.025993 -0.001576 ----------------------------------------------------------------------------------- total drift: -0.103647 -0.000000 0.041918 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2146866418 eV energy without entropy= -648.2146866418 energy(sigma->0) = -648.21468664 d Force = 0.2650747E-02[ 0.148E-02, 0.382E-02] d Energy = 0.2618504E-02 0.322E-04 d Force = 0.7519388E+00[ 0.762E+00, 0.742E+00] d Ewald = 0.7519386E+00 0.178E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002619 1 .order -0.002651 -0.003825 -0.001477 (g-gl).g = 0.139E-01 g.g = 0.119E-01 gl.gl = 0.127E-01 g(Force) = 0.119E-01 g(Stress)= 0.000E+00 ortho =-0.445E-03 gamma = 1.09041 trial = 0.33372 opt step = 0.54361 (harmonic = 0.54361) maximal distance =0.00542574 next E = -648.215183 (d E = -0.00312) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.4429567E-03 (-0.2869678E-01) number of electron 480.0000022 magnetization augmentation part 17.4896223 magnetization free energy = -0.640535283367E+03 energy without entropy= -0.640535283367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5796537E-03 (-0.6806370E-03) number of electron 480.0000022 magnetization augmentation part 17.4895032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8418 0.8418 free energy = -0.640535863021E+03 energy without entropy= -0.640535863021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2232641E-04 (-0.1352943E-04) number of electron 480.0000022 magnetization augmentation part 17.4895032 magnetization free energy = -0.640535840695E+03 energy without entropy= -0.640535840695E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0518 2 -40.0518 3 -39.5753 4 -39.5753 5 -39.0749 6 -39.0749 7 -43.0432 8 -43.0432 9 -43.6285 10 -43.6285 11 -42.7516 12 -42.7516 13 -97.7069 14 -97.7069 15 -97.7508 16 -97.7508 17 -96.5911 18 -96.5911 19 -97.5586 20 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energies occupation 1 -32.7741 2.00000 2 -32.7741 2.00000 3 -32.2921 2.00000 4 -32.2921 2.00000 5 -31.7934 2.00000 6 -31.7934 2.00000 7 -24.8261 2.00000 8 -24.8256 2.00000 9 -24.5055 2.00000 10 -24.4787 2.00000 11 -24.4327 2.00000 12 -24.3842 2.00000 13 -24.3380 2.00000 14 -24.3281 2.00000 15 -24.2171 2.00000 16 -24.2045 2.00000 17 -24.0810 2.00000 18 -24.0807 2.00000 19 -23.9642 2.00000 20 -23.9613 2.00000 21 -23.9339 2.00000 22 -23.9273 2.00000 23 -23.8723 2.00000 24 -23.8721 2.00000 25 -23.8637 2.00000 26 -23.8621 2.00000 27 -23.7030 2.00000 28 -23.7024 2.00000 29 -23.5993 2.00000 30 -23.5991 2.00000 31 -23.5183 2.00000 32 -23.5181 2.00000 33 -23.4813 2.00000 34 -23.4812 2.00000 35 -23.2879 2.00000 36 -23.2879 2.00000 37 -23.2449 2.00000 38 -23.2449 2.00000 39 -23.1914 2.00000 40 -23.1910 2.00000 41 -22.9300 2.00000 42 -22.9298 2.00000 43 -17.5429 2.00000 44 -17.5396 2.00000 45 -17.4392 2.00000 46 -17.4386 2.00000 47 -17.3643 2.00000 48 -17.3639 2.00000 49 -17.2834 2.00000 50 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-0.034109 0.027674 1.14231 1.14182 5.41529 -0.001774 0.034109 0.027674 9.17637 7.35229 6.59901 0.029495 -0.011843 0.013127 1.11687 2.19871 6.59901 0.029495 0.011843 0.013127 9.43900 7.61988 11.79663 -0.016146 -0.029785 -0.000483 1.37950 1.93112 11.79663 -0.016146 0.029785 -0.000483 7.09539 5.25710 7.02838 0.005406 0.007611 0.022788 15.15489 4.29390 7.02838 0.005406 -0.007611 0.022788 7.18797 9.12521 10.23365 -0.000800 -0.004232 -0.014449 15.24747 0.42579 10.23365 -0.000800 0.004232 -0.014449 6.58875 4.60744 5.69119 0.010932 0.021308 -0.009228 14.64825 4.94356 5.69119 0.010932 -0.021308 -0.009228 6.68017 0.42638 11.45579 -0.017859 -0.021860 0.003578 14.73967 9.12462 11.45579 -0.017859 0.021860 0.003578 ----------------------------------------------------------------------------------- total drift: -0.102513 -0.000000 0.088693 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2150884547 eV energy without entropy= -648.2150884547 energy(sigma->0) = -648.21508845 d Force = 0.4699198E-03[ 0.111E-04, 0.929E-03] d Energy = 0.4018129E-03 0.681E-04 d Force = 0.4836039E+00[ 0.488E+00, 0.479E+00] d Ewald = 0.4836012E+00 0.274E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1468116E-02 (-0.3933143E-01) number of electron 480.0000026 magnetization augmentation part 17.4897815 magnetization free energy = -0.640537331137E+03 energy without entropy= -0.640537331137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.8811216E-03 (-0.1011530E-02) number of electron 480.0000026 magnetization augmentation part 17.4895690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8160 0.8160 free energy = -0.640538212259E+03 energy without entropy= -0.640538212259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3782431E-04 (-0.2228000E-04) number of electron 480.0000026 magnetization augmentation part 17.4895690 magnetization free energy = -0.640538174434E+03 energy without entropy= -0.640538174434E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0537 2 -40.0537 3 -39.5746 4 -39.5746 5 -39.0747 6 -39.0747 7 -43.0427 8 -43.0427 9 -43.6304 10 -43.6304 11 -42.7532 12 -42.7532 13 -97.7098 14 -97.7098 15 -97.7504 16 -97.7504 17 -96.5920 18 -96.5920 19 -97.5612 20 -97.5612 21 -96.8671 22 -96.8671 23 -97.4504 24 -97.4504 25 -96.6935 26 -96.6935 27 -97.9149 28 -97.9149 29 -97.8151 30 -97.8151 31 -79.7252 32 -79.7252 33 -79.2039 34 -79.2039 35 -79.1039 36 -79.1039 37 -78.9364 38 -78.9364 39 -79.6862 40 -79.6862 41 -78.4142 42 -78.4142 43 -79.6790 44 -79.6790 45 -79.1788 46 -79.1788 47 -79.5010 48 -79.5010 49 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130 -41.9950 131 -42.7363 132 -42.7363 133 -42.3554 134 -42.3554 135 -42.8106 136 -42.8106 137 -41.9565 138 -41.9565 E-fermi : -3.9525 XC(G=0): -3.6671 alpha+bet : -2.6498 Fermi energy: -3.9525289964 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7758 2.00000 2 -32.7758 2.00000 3 -32.2914 2.00000 4 -32.2914 2.00000 5 -31.7931 2.00000 6 -31.7931 2.00000 7 -24.8330 2.00000 8 -24.8325 2.00000 9 -24.5040 2.00000 10 -24.4766 2.00000 11 -24.4277 2.00000 12 -24.3825 2.00000 13 -24.3382 2.00000 14 -24.3331 2.00000 15 -24.2130 2.00000 16 -24.2002 2.00000 17 -24.0756 2.00000 18 -24.0748 2.00000 19 -23.9655 2.00000 20 -23.9562 2.00000 21 -23.9395 2.00000 22 -23.9299 2.00000 23 -23.8709 2.00000 24 -23.8709 2.00000 25 -23.8634 2.00000 26 -23.8620 2.00000 27 -23.6986 2.00000 28 -23.6986 2.00000 29 -23.6005 2.00000 30 -23.6002 2.00000 31 -23.5156 2.00000 32 -23.5154 2.00000 33 -23.4838 2.00000 34 -23.4838 2.00000 35 -23.2920 2.00000 36 -23.2918 2.00000 37 -23.2514 2.00000 38 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0.013864 -0.004766 0.010681 7.34307 5.11698 3.51324 0.019877 0.007103 -0.013246 15.40257 4.43402 3.51324 0.019877 -0.007103 -0.013246 7.09880 9.28794 13.89364 -0.001204 0.017952 0.001693 15.15830 0.26306 13.89364 -0.001204 -0.017952 0.001693 12.33581 3.33148 4.54267 -0.008304 -0.017980 -0.010957 4.27631 6.21952 4.54267 -0.008304 0.017980 -0.010957 12.28734 1.27805 12.64563 -0.006350 -0.026915 -0.004083 4.22784 8.27295 12.64563 -0.006350 0.026915 -0.004083 4.17848 6.69802 12.58487 0.013100 -0.009425 -0.000857 12.23798 2.85298 12.58487 0.013100 0.009425 -0.000857 4.24710 7.76909 4.36297 -0.007193 0.000319 -0.020333 12.30660 1.78191 4.36297 -0.007193 -0.000319 -0.020333 5.86440 5.34226 13.69655 -0.007521 -0.016104 0.000527 13.92390 4.20874 13.69655 -0.007521 0.016104 0.000527 7.55382 8.99506 3.16887 0.015795 -0.034447 -0.018536 15.61332 0.55594 3.16887 0.015795 0.034447 -0.018536 6.79527 4.52034 12.76167 -0.007473 0.006014 -0.004350 14.85477 5.03066 12.76167 -0.007473 -0.006014 -0.004350 7.00613 0.39668 4.25785 0.006234 0.030673 0.017210 15.06563 9.15432 4.25785 0.006234 -0.030673 0.017210 5.46238 6.54670 9.82267 -0.015429 0.000700 -0.015408 13.52188 3.00430 9.82267 -0.015429 -0.000700 -0.015408 5.38807 7.97647 7.25193 0.008593 0.016261 0.007310 13.44757 1.57453 7.25193 0.008593 -0.016261 0.007310 6.84052 5.74040 9.84040 0.009576 -0.002812 -0.014761 14.90002 3.81060 9.84040 0.009576 0.002812 -0.014761 6.78653 8.77084 7.27746 0.018061 0.012713 0.042079 14.84603 0.78016 7.27746 0.018061 -0.012713 0.042079 9.32705 6.05623 11.94139 0.009062 -0.000546 0.007891 1.26755 3.49477 11.94139 0.009062 0.000546 0.007891 9.20200 8.40972 5.41620 0.013702 -0.009950 0.019391 1.14250 1.14128 5.41620 0.013702 0.009950 0.019391 9.17631 7.35326 6.60122 0.014998 0.002224 -0.027289 1.11681 2.19774 6.60122 0.014998 -0.002224 -0.027289 9.43897 7.61955 11.79621 0.011526 0.001797 0.006223 1.37947 1.93145 11.79621 0.011526 -0.001797 0.006223 7.09546 5.25628 7.02884 0.012157 0.008908 0.035277 15.15496 4.29472 7.02884 0.012157 -0.008908 0.035277 7.18742 9.12575 10.23304 -0.003220 -0.002609 -0.007412 15.24692 0.42525 10.23304 -0.003220 0.002609 -0.007412 6.58875 4.60855 5.69176 0.009351 0.012944 -0.015004 14.64825 4.94245 5.69176 0.009351 -0.012944 -0.015004 6.67938 0.42603 11.45507 -0.017859 0.021520 0.020044 14.73888 9.12497 11.45507 -0.017859 -0.021520 0.020044 ----------------------------------------------------------------------------------- total drift: -0.138886 -0.000000 0.101193 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2173174179 eV energy without entropy= -648.2173174179 energy(sigma->0) = -648.21731742 d Force = 0.2186453E-02[ 0.134E-02, 0.303E-02] d Energy = 0.2228963E-02-0.425E-04 d Force = 0.2743168E+01[ 0.275E+01, 0.274E+01] d Ewald = 0.2743166E+01 0.200E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002229 1 .order -0.002186 -0.003032 -0.001341 (g-gl).g = 0.691E-02 g.g = 0.804E-02 gl.gl = 0.119E-01 g(Force) = 0.804E-02 g(Stress)= 0.000E+00 ortho = 0.527E-04 gamma = 0.57822 trial = 0.37570 opt step = 0.67369 (harmonic = 0.67369) maximal distance =0.00431901 next E = -648.217807 (d E = -0.00272) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1261388E-03 (-0.2451282E-01) number of electron 480.0000029 magnetization augmentation part 17.4899251 magnetization free energy = -0.640538338397E+03 energy without entropy= -0.640538338397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.5192261E-03 (-0.6062357E-03) number of electron 480.0000029 magnetization augmentation part 17.4897566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8309 0.8309 free energy = -0.640538857623E+03 energy without entropy= -0.640538857623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.2356946E-04 (-0.1331543E-04) number of electron 480.0000029 magnetization augmentation part 17.4897566 magnetization free energy = -0.640538834054E+03 energy without entropy= -0.640538834054E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0559 2 -40.0559 3 -39.5743 4 -39.5743 5 -39.0739 6 -39.0739 7 -43.0415 8 -43.0415 9 -43.6322 10 -43.6322 11 -42.7551 12 -42.7551 13 -97.7122 14 -97.7122 15 -97.7497 16 -97.7497 17 -96.5922 18 -96.5922 19 -97.5642 20 -97.5642 21 -96.8637 22 -96.8637 23 -97.4500 24 -97.4500 25 -96.6901 26 -96.6901 27 -97.9165 28 -97.9165 29 -97.8157 30 -97.8157 31 -79.7250 32 -79.7250 33 -79.2047 34 -79.2047 35 -79.1049 36 -79.1049 37 -78.9344 38 -78.9344 39 -79.6840 40 -79.6840 41 -78.4128 42 -78.4128 43 -79.6821 44 -79.6821 45 -79.1764 46 -79.1764 47 -79.5001 48 -79.5001 49 -78.7360 50 -78.7360 51 -80.1901 52 -80.1901 53 -78.9055 54 -78.9055 55 -79.7947 56 -79.7947 57 -78.8794 58 -78.8794 59 -79.4633 60 -79.4633 61 -78.6609 62 -78.6609 63 -79.3591 64 -79.3591 65 -78.6674 66 -78.6674 67 -42.9088 68 -42.9088 69 -42.9940 70 -42.9940 71 -42.7564 72 -42.7564 73 -42.7382 74 -42.7382 75 -42.4942 76 -42.4942 77 -42.0747 78 -42.0747 79 -42.6499 80 -42.6499 81 -42.5396 82 -42.5396 83 -41.5231 84 -41.5231 85 -43.1135 86 -43.1135 87 -41.6699 88 -41.6699 89 -43.2134 90 -43.2134 91 -42.6321 92 -42.6321 93 -43.1241 94 -43.1241 95 -43.2323 96 -43.2323 97 -43.0466 98 -43.0466 99 -42.7439 100 -42.7439 101 -42.2392 102 -42.2392 103 -41.9588 104 -41.9588 105 -43.0460 106 -43.0460 107 -42.8409 108 -42.8409 109 -44.0815 110 -44.0815 111 -42.0827 112 -42.0827 113 -43.5530 114 -43.5530 115 -42.4751 116 -42.4751 117 -42.8297 118 -42.8297 119 -42.4269 120 -42.4269 121 -43.0127 122 -43.0127 123 -42.0276 124 -42.0276 125 -42.8813 126 -42.8813 127 -42.8558 128 -42.8558 129 -42.0056 130 -42.0056 131 -42.7413 132 -42.7413 133 -42.3548 134 -42.3548 135 -42.8161 136 -42.8161 137 -41.9675 138 -41.9675 E-fermi : -3.9528 XC(G=0): -3.6671 alpha+bet : -2.6498 Fermi energy: -3.9528370511 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7779 2.00000 2 -32.7779 2.00000 3 -32.2912 2.00000 4 -32.2912 2.00000 5 -31.7924 2.00000 6 -31.7924 2.00000 7 -24.8375 2.00000 8 -24.8371 2.00000 9 -24.5015 2.00000 10 -24.4740 2.00000 11 -24.4263 2.00000 12 -24.3826 2.00000 13 -24.3393 2.00000 14 -24.3364 2.00000 15 -24.2104 2.00000 16 -24.1971 2.00000 17 -24.0712 2.00000 18 -24.0703 2.00000 19 -23.9655 2.00000 20 -23.9547 2.00000 21 -23.9429 2.00000 22 -23.9319 2.00000 23 -23.8698 2.00000 24 -23.8695 2.00000 25 -23.8639 2.00000 26 -23.8627 2.00000 27 -23.6966 2.00000 28 -23.6966 2.00000 29 -23.6015 2.00000 30 -23.6011 2.00000 31 -23.5121 2.00000 32 -23.5120 2.00000 33 -23.4864 2.00000 34 -23.4864 2.00000 35 -23.2952 2.00000 36 -23.2950 2.00000 37 -23.2552 2.00000 38 -23.2530 2.00000 39 -23.2082 2.00000 40 -23.2064 2.00000 41 -22.9268 2.00000 42 -22.9266 2.00000 43 -17.5487 2.00000 44 -17.5457 2.00000 45 -17.4398 2.00000 46 -17.4338 2.00000 47 -17.3639 2.00000 48 -17.3637 2.00000 49 -17.2915 2.00000 50 -17.2838 2.00000 51 -17.2053 2.00000 52 -17.2011 2.00000 53 -17.0473 2.00000 54 -17.0372 2.00000 55 -16.4273 2.00000 56 -16.4272 2.00000 57 -16.3172 2.00000 58 -16.3170 2.00000 59 -16.2760 2.00000 60 -16.2717 2.00000 61 -16.1978 2.00000 62 -16.1934 2.00000 63 -16.1879 2.00000 64 -16.1867 2.00000 65 -16.1396 2.00000 66 -16.1368 2.00000 67 -15.7685 2.00000 68 -15.7630 2.00000 69 -15.7511 2.00000 70 -15.7502 2.00000 71 -15.7270 2.00000 72 -15.7210 2.00000 73 -15.2712 2.00000 74 -15.2707 2.00000 75 -15.2412 2.00000 76 -15.2403 2.00000 77 -15.2106 2.00000 78 -15.2089 2.00000 79 -12.5401 2.00000 80 -12.5400 2.00000 81 -12.2242 2.00000 82 -12.1912 2.00000 83 -12.1534 2.00000 84 -12.1098 2.00000 85 -12.1028 2.00000 86 -12.0622 2.00000 87 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-8.8097 2.00000 137 -8.6240 2.00000 138 -8.6024 2.00000 139 -8.5608 2.00000 140 -8.4932 2.00000 141 -8.4209 2.00000 142 -8.4032 2.00000 143 -8.3140 2.00000 144 -8.2162 2.00000 145 -8.1498 2.00000 146 -8.1447 2.00000 147 -8.0675 2.00000 148 -8.0574 2.00000 149 -8.0258 2.00000 150 -7.9263 2.00000 151 -7.2615 2.00000 152 -7.2466 2.00000 153 -7.1165 2.00000 154 -7.1113 2.00000 155 -6.9799 2.00000 156 -6.9702 2.00000 157 -6.8219 2.00000 158 -6.7978 2.00000 159 -6.7584 2.00000 160 -6.7399 2.00000 161 -6.5022 2.00000 162 -6.4779 2.00000 163 -6.4346 2.00000 164 -6.4053 2.00000 165 -6.3810 2.00000 166 -6.3614 2.00000 167 -6.3077 2.00000 168 -6.2960 2.00000 169 -6.2395 2.00000 170 -6.1978 2.00000 171 -6.1012 2.00000 172 -6.0925 2.00000 173 -6.0213 2.00000 174 -5.9252 2.00000 175 -5.8890 2.00000 176 -5.8830 2.00000 177 -5.8464 2.00000 178 -5.8361 2.00000 179 -5.8103 2.00000 180 -5.7283 2.00000 181 -5.6964 2.00000 182 -5.6933 2.00000 183 -5.6863 2.00000 184 -5.6615 2.00000 185 -5.6555 2.00000 186 -5.6362 2.00000 187 -5.6208 2.00000 188 -5.6143 2.00000 189 -5.5911 2.00000 190 -5.5634 2.00000 191 -5.5631 2.00000 192 -5.5435 2.00000 193 -5.5420 2.00000 194 -5.5187 2.00000 195 -5.4940 2.00000 196 -5.4878 2.00000 197 -5.4825 2.00000 198 -5.4547 2.00000 199 -5.4377 2.00000 200 -5.4251 2.00000 201 -5.4121 2.00000 202 -5.4046 2.00000 203 -5.3973 2.00000 204 -5.3953 2.00000 205 -5.3790 2.00000 206 -5.3740 2.00000 207 -5.3715 2.00000 208 -5.3456 2.00000 209 -5.3227 2.00000 210 -5.3196 2.00000 211 -5.2934 2.00000 212 -5.2828 2.00000 213 -5.2711 2.00000 214 -5.2557 2.00000 215 -5.2292 2.00000 216 -5.2156 2.00000 217 -5.1966 2.00000 218 -5.1951 2.00000 219 -5.1821 2.00000 220 -5.1522 2.00000 221 -5.0604 2.00000 222 -5.0267 2.00000 223 -4.7850 2.00000 224 -4.7483 2.00000 225 -4.6403 2.00000 226 -4.6199 2.00000 227 -4.5776 2.00000 228 -4.5700 2.00000 229 -4.5140 2.00000 230 -4.4848 2.00000 231 -4.4656 2.00000 232 -4.4509 2.00000 233 -4.3988 2.00000 234 -4.3764 2.00000 235 -4.3175 2.00000 236 -4.3057 2.00000 237 -4.2624 2.00000 238 -4.2204 2.00000 239 -4.2068 2.00000 240 -4.1975 2.00000 241 -0.1059 0.00000 242 0.5448 0.00000 243 0.7008 0.00000 244 0.8587 0.00000 245 1.2947 0.00000 246 1.3670 0.00000 247 1.5860 0.00000 248 1.6448 0.00000 249 1.7095 0.00000 250 1.8093 0.00000 251 2.0391 0.00000 252 2.1159 0.00000 253 2.1573 0.00000 254 2.2286 0.00000 255 2.3185 0.00000 256 2.3213 0.00000 257 2.3483 0.00000 258 2.3910 0.00000 259 2.3970 0.00000 260 2.5324 0.00000 261 2.5497 0.00000 262 2.5616 0.00000 263 2.6333 0.00000 264 2.6392 0.00000 265 2.7025 0.00000 266 2.7233 0.00000 267 2.7621 0.00000 268 2.8398 0.00000 269 2.8448 0.00000 270 2.9401 0.00000 271 2.9675 0.00000 272 2.9803 0.00000 273 3.0081 0.00000 274 3.0792 0.00000 275 3.1223 0.00000 276 3.1575 0.00000 277 3.1696 0.00000 278 3.1766 0.00000 279 3.1889 0.00000 280 3.2415 0.00000 281 3.3059 0.00000 282 3.3172 0.00000 283 3.3386 0.00000 284 3.3520 0.00000 285 3.3692 0.00000 286 3.4005 0.00000 287 3.4269 0.00000 288 3.4414 0.00000 289 3.4540 0.00000 290 3.4842 0.00000 291 3.5484 0.00000 292 3.6208 0.00000 293 3.6463 0.00000 294 3.6738 0.00000 295 3.6820 0.00000 296 3.7300 0.00000 297 3.7360 0.00000 298 3.7616 0.00000 299 3.8159 0.00000 300 3.8192 0.00000 301 3.8393 0.00000 302 3.8606 0.00000 303 3.8775 0.00000 304 3.8787 0.00000 305 3.9411 0.00000 306 3.9879 0.00000 307 3.9896 0.00000 308 4.0530 0.00000 309 4.0645 0.00000 310 4.0849 0.00000 311 4.1128 0.00000 312 4.1342 0.00000 313 4.1903 0.00000 314 4.2259 0.00000 315 4.2355 0.00000 316 4.2695 0.00000 317 4.2889 0.00000 318 4.2963 0.00000 319 4.3394 0.00000 320 4.3593 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.7779 2.00000 2 -32.7779 2.00000 3 -32.2912 2.00000 4 -32.2912 2.00000 5 -31.7924 2.00000 6 -31.7924 2.00000 7 -24.8374 2.00000 8 -24.8370 2.00000 9 -24.4999 2.00000 10 -24.4730 2.00000 11 -24.4284 2.00000 12 -24.3827 2.00000 13 -24.3412 2.00000 14 -24.3355 2.00000 15 -24.2118 2.00000 16 -24.1977 2.00000 17 -24.0703 2.00000 18 -24.0701 2.00000 19 -23.9622 2.00000 20 -23.9561 2.00000 21 -23.9423 2.00000 22 -23.9324 2.00000 23 -23.8692 2.00000 24 -23.8689 2.00000 25 -23.8649 2.00000 26 -23.8634 2.00000 27 -23.6972 2.00000 28 -23.6965 2.00000 29 -23.6010 2.00000 30 -23.6008 2.00000 31 -23.5123 2.00000 32 -23.5121 2.00000 33 -23.4871 2.00000 34 -23.4870 2.00000 35 -23.2955 2.00000 36 -23.2954 2.00000 37 -23.2538 2.00000 38 -23.2538 2.00000 39 -23.2073 2.00000 40 -23.2069 2.00000 41 -22.9267 2.00000 42 -22.9266 2.00000 43 -17.5460 2.00000 44 -17.5427 2.00000 45 -17.4394 2.00000 46 -17.4386 2.00000 47 -17.3636 2.00000 48 -17.3631 2.00000 49 -17.2883 2.00000 50 -17.2883 2.00000 51 -17.2043 2.00000 52 -17.2016 2.00000 53 -17.0420 2.00000 54 -17.0420 2.00000 55 -16.4253 2.00000 56 -16.4252 2.00000 57 -16.3171 2.00000 58 -16.3171 2.00000 59 -16.2763 2.00000 60 -16.2717 2.00000 61 -16.2000 2.00000 62 -16.1948 2.00000 63 -16.1889 2.00000 64 -16.1868 2.00000 65 -16.1391 2.00000 66 -16.1372 2.00000 67 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-6.73827 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.59517 -8.80914 -8.18854 0.00000 0.00000 0.04347 ------------------------------------------------------------------------------------- Total -10.26380 -13.22859 -2.21301 0.00000 0.00000 -1.13745 in kB -4.10826 -5.29497 -0.88580 0.00000 0.00000 -0.45529 external pressure = -3.43 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.38297 10.33422 0.011526 0.013060 0.031956 14.34305 3.16803 10.33422 0.011526 -0.013060 0.031956 8.74360 7.59300 5.74198 -0.019220 -0.019196 0.012334 0.68410 1.95800 5.74198 -0.019220 0.019196 0.012334 8.81099 6.85911 11.67875 -0.055396 -0.005543 -0.020094 0.75149 2.69189 11.67875 -0.055396 0.005543 -0.020094 6.61194 5.46570 6.18914 -0.023760 -0.002636 0.019591 14.67144 4.08530 6.18914 -0.023760 0.002636 0.019591 6.72435 9.05152 11.09635 0.009659 -0.049313 -0.033801 14.78385 0.49948 11.09635 0.009659 0.049313 -0.033801 9.52084 6.31299 8.48885 0.017710 0.023694 0.019098 1.46134 3.23801 8.48885 0.017710 -0.023694 0.019098 9.49624 7.90528 8.60281 0.007877 -0.009924 0.010668 1.43674 1.64572 8.60281 0.007877 0.009924 0.010668 6.64553 3.09155 8.53377 -0.013965 -0.007250 -0.004747 14.70503 6.45945 8.53377 -0.013965 0.007250 -0.004747 6.71266 1.52445 8.53218 -0.005713 0.039115 -0.014023 14.77216 8.02655 8.53218 -0.005713 -0.039115 -0.014023 11.64052 5.23374 6.60579 0.001723 0.016303 0.034930 3.58102 4.31726 6.60579 0.001723 -0.016303 0.034930 11.59016 8.98381 10.49973 -0.016668 -0.008689 0.024035 3.53066 0.56719 10.49973 -0.016668 0.008689 0.024035 4.11564 5.00597 7.91238 -0.018870 -0.031148 -0.015211 12.17514 4.54503 7.91238 -0.018870 0.031148 -0.015211 3.88740 9.24546 9.22288 -0.001644 0.007101 -0.018735 11.94690 0.30554 9.22288 -0.001644 -0.007101 -0.018735 11.84778 5.60234 10.83719 0.049565 0.037848 -0.033289 3.78828 3.94866 10.83719 0.049565 -0.037848 -0.033289 11.48589 8.99792 6.35310 0.029107 -0.019155 -0.009459 3.42639 0.55308 6.35310 0.029107 0.019155 -0.009459 5.08906 3.04039 10.82369 0.013371 0.016004 0.021735 13.14856 6.51061 10.82369 0.013371 -0.016004 0.021735 4.93735 0.50666 6.71200 -0.002735 0.004724 -0.011479 12.99685 9.04434 6.71200 -0.002735 -0.004724 -0.011479 0.43026 0.83093 13.50601 0.004075 -0.013052 0.007915 8.48976 8.72007 13.50601 0.004075 0.013052 0.007915 0.58091 3.76368 3.99526 0.046934 0.012233 0.021916 8.64041 5.78732 3.99526 0.046934 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0.39714 4.25754 0.002182 0.023961 0.019665 15.06721 9.15386 4.25754 0.002182 -0.023961 0.019665 5.46207 6.54681 9.82256 -0.020166 -0.000294 -0.020315 13.52157 3.00419 9.82256 -0.020166 0.000294 -0.020315 5.38755 7.97746 7.25302 0.020130 0.023187 -0.004845 13.44705 1.57354 7.25302 0.020130 -0.023187 -0.004845 6.84015 5.74062 9.84040 0.021421 -0.019612 -0.029177 14.89965 3.81038 9.84040 0.021421 0.019612 -0.029177 6.78623 8.77171 7.27900 0.015547 0.010724 0.035674 14.84573 0.77929 7.27900 0.015547 -0.010724 0.035674 9.32672 6.05666 11.94116 0.020809 -0.015705 0.013388 1.26722 3.49434 11.94116 0.020809 0.015705 0.013388 9.20215 8.41015 5.41693 0.025859 0.010505 0.012057 1.14265 1.14085 5.41693 0.025859 -0.010505 0.012057 9.17627 7.35403 6.60297 0.002574 0.014308 -0.060781 1.11677 2.19697 6.60297 0.002574 -0.014308 -0.060781 9.43894 7.61929 11.79588 0.033836 0.028116 0.011734 1.37944 1.93171 11.79588 0.033836 -0.028116 0.011734 7.09551 5.25563 7.02921 0.016886 0.009856 0.045757 15.15501 4.29537 7.02921 0.016886 -0.009856 0.045757 7.18699 9.12618 10.23255 -0.006052 -0.001211 -0.001196 15.24649 0.42482 10.23255 -0.006052 0.001211 -0.001196 6.58875 4.60942 5.69222 0.007321 0.006439 -0.019314 14.64825 4.94158 5.69222 0.007321 -0.006439 -0.019314 6.67876 0.42576 11.45450 -0.018778 0.056922 0.033551 14.73826 9.12524 11.45450 -0.018778 -0.056922 0.033551 ----------------------------------------------------------------------------------- total drift: -0.083090 -0.000000 0.106308 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2178942054 eV energy without entropy= -648.2178942054 energy(sigma->0) = -648.21789421 d Force = 0.5695807E-03[ 0.755E-04, 0.106E-02] d Energy = 0.5767875E-03-0.721E-05 d Force = 0.2180289E+01[ 0.218E+01, 0.218E+01] d Ewald = 0.2180288E+01 0.366E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.2012039E-02 (-0.3212867E-01) number of electron 480.0000029 magnetization augmentation part 17.4888473 magnetization free energy = -0.640540869662E+03 energy without entropy= -0.640540869662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7029044E-03 (-0.7821315E-03) number of electron 480.0000029 magnetization augmentation part 17.4886063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8094 0.8094 free energy = -0.640541572567E+03 energy without entropy= -0.640541572567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2659082E-04 (-0.1266729E-04) number of electron 480.0000029 magnetization augmentation part 17.4886063 magnetization free energy = -0.640541545976E+03 energy without entropy= -0.640541545976E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0586 2 -40.0586 3 -39.5741 4 -39.5741 5 -39.0726 6 -39.0726 7 -43.0414 8 -43.0414 9 -43.6339 10 -43.6339 11 -42.7546 12 -42.7546 13 -97.7129 14 -97.7129 15 -97.7497 16 -97.7497 17 -96.5904 18 -96.5904 19 -97.5661 20 -97.5661 21 -96.8618 22 -96.8618 23 -97.4491 24 -97.4491 25 -96.6891 26 -96.6891 27 -97.9173 28 -97.9173 29 -97.8168 30 -97.8168 31 -79.7241 32 -79.7241 33 -79.2079 34 -79.2079 35 -79.1104 36 -79.1104 37 -78.9283 38 -78.9283 39 -79.6824 40 -79.6824 41 -78.4144 42 -78.4144 43 -79.6846 44 -79.6846 45 -79.1742 46 -79.1742 47 -79.5003 48 -79.5003 49 -78.7347 50 -78.7347 51 -80.1897 52 -80.1897 53 -78.9050 54 -78.9050 55 -79.7945 56 -79.7945 57 -78.8794 58 -78.8794 59 -79.4649 60 -79.4649 61 -78.6602 62 -78.6602 63 -79.3604 64 -79.3604 65 -78.6645 66 -78.6645 67 -42.9081 68 -42.9081 69 -42.9901 70 -42.9901 71 -42.7601 72 -42.7601 73 -42.7464 74 -42.7464 75 -42.5030 76 -42.5030 77 -42.0711 78 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2.00000 154 -7.1120 2.00000 155 -6.9800 2.00000 156 -6.9705 2.00000 157 -6.8211 2.00000 158 -6.7965 2.00000 159 -6.7569 2.00000 160 -6.7386 2.00000 161 -6.5029 2.00000 162 -6.4790 2.00000 163 -6.4351 2.00000 164 -6.4057 2.00000 165 -6.3786 2.00000 166 -6.3594 2.00000 167 -6.3099 2.00000 168 -6.2975 2.00000 169 -6.2406 2.00000 170 -6.2005 2.00000 171 -6.1013 2.00000 172 -6.0929 2.00000 173 -6.0205 2.00000 174 -5.9262 2.00000 175 -5.8899 2.00000 176 -5.8815 2.00000 177 -5.8486 2.00000 178 -5.8366 2.00000 179 -5.8112 2.00000 180 -5.7275 2.00000 181 -5.6963 2.00000 182 -5.6930 2.00000 183 -5.6869 2.00000 184 -5.6621 2.00000 185 -5.6558 2.00000 186 -5.6365 2.00000 187 -5.6211 2.00000 188 -5.6146 2.00000 189 -5.5912 2.00000 190 -5.5639 2.00000 191 -5.5636 2.00000 192 -5.5449 2.00000 193 -5.5423 2.00000 194 -5.5191 2.00000 195 -5.4940 2.00000 196 -5.4878 2.00000 197 -5.4830 2.00000 198 -5.4546 2.00000 199 -5.4383 2.00000 200 -5.4259 2.00000 201 -5.4126 2.00000 202 -5.4050 2.00000 203 -5.3978 2.00000 204 -5.3956 2.00000 205 -5.3799 2.00000 206 -5.3748 2.00000 207 -5.3716 2.00000 208 -5.3466 2.00000 209 -5.3234 2.00000 210 -5.3195 2.00000 211 -5.2934 2.00000 212 -5.2822 2.00000 213 -5.2711 2.00000 214 -5.2560 2.00000 215 -5.2291 2.00000 216 -5.2152 2.00000 217 -5.1975 2.00000 218 -5.1950 2.00000 219 -5.1827 2.00000 220 -5.1519 2.00000 221 -5.0592 2.00000 222 -5.0258 2.00000 223 -4.7828 2.00000 224 -4.7462 2.00000 225 -4.6383 2.00000 226 -4.6181 2.00000 227 -4.5762 2.00000 228 -4.5685 2.00000 229 -4.5124 2.00000 230 -4.4833 2.00000 231 -4.4642 2.00000 232 -4.4491 2.00000 233 -4.3976 2.00000 234 -4.3748 2.00000 235 -4.3160 2.00000 236 -4.3043 2.00000 237 -4.2611 2.00000 238 -4.2191 2.00000 239 -4.2055 2.00000 240 -4.1961 2.00000 241 -0.1073 0.00000 242 0.5431 0.00000 243 0.7004 0.00000 244 0.8571 0.00000 245 1.2943 0.00000 246 1.3662 0.00000 247 1.5855 0.00000 248 1.6427 0.00000 249 1.7092 0.00000 250 1.8076 0.00000 251 2.0385 0.00000 252 2.1133 0.00000 253 2.1575 0.00000 254 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0.287E+00 -.669E+01 0.396E+01 0.723E-03 -.167E-02 -.172E-02 0.741E+01 -.693E+02 -.117E+03 -.792E+01 0.765E+02 0.120E+03 0.482E+00 -.704E+01 -.283E+01 -.577E-03 0.829E-05 -.223E-03 0.741E+01 0.693E+02 -.117E+03 -.792E+01 -.765E+02 0.120E+03 0.482E+00 0.704E+01 -.283E+01 -.577E-03 -.829E-05 -.223E-03 ----------------------------------------------------------------------------------------------- -.335E+02 -.406E-10 -.119E+03 -.203E-12 0.284E-13 -.260E-11 0.334E+02 0.000E+00 0.119E+03 0.933E-02 -.438E-12 -.441E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.04093 2.23017 4.11014 -0.010790 -0.006342 -0.025268 12.10043 7.32083 4.11014 -0.010790 0.006342 -0.025268 1.22133 7.01353 6.46892 0.015730 0.003002 0.013260 9.28083 2.53747 6.46892 0.015730 -0.003002 0.013260 1.41993 7.24927 10.69867 -0.007118 -0.000196 0.005135 9.47943 2.30173 10.69867 -0.007118 0.000196 0.005135 4.06087 2.34849 8.51478 -0.000057 0.046202 -0.022336 12.12037 7.20251 8.51478 -0.000057 -0.046202 -0.022336 6.79426 7.22144 5.12376 0.010935 0.012715 0.001513 14.85376 2.32956 5.12376 0.010935 -0.012715 0.001513 6.79859 7.24793 12.12392 0.003421 0.006401 0.010238 14.85809 2.30307 12.12392 0.003421 -0.006401 0.010238 11.91442 2.36064 8.39610 -0.000729 -0.021242 0.006090 3.85492 7.19036 8.39610 -0.000729 0.021242 0.006090 2.42249 9.20859 4.60855 0.026486 -0.015382 -0.002781 10.48199 0.34241 4.60855 0.026486 0.015382 -0.002781 2.84439 5.06431 12.25184 -0.000581 -0.001246 0.000745 10.90389 4.48669 12.25184 -0.000581 0.001246 0.000745 2.65411 4.79965 4.75788 -0.001341 -0.000927 -0.005814 10.71361 4.75135 4.75788 -0.001341 0.000927 -0.005814 2.48411 0.18784 12.28628 0.001464 -0.006414 -0.007163 10.54361 9.36316 12.28628 0.001464 0.006414 -0.007163 6.94226 2.84345 4.37314 0.010135 -0.007767 -0.007445 15.00176 6.70755 4.37314 0.010135 0.007767 -0.007445 6.70195 2.44719 12.04901 -0.002812 0.002993 -0.006050 14.76145 7.10381 12.04901 -0.002812 -0.002993 -0.006050 0.24089 9.41191 8.45234 0.011118 -0.002503 0.000305 8.30039 0.13909 8.45234 0.011118 0.002503 0.000305 0.19286 4.95731 8.66010 0.001193 0.000377 -0.002991 8.25236 4.59369 8.66010 0.001193 -0.000377 -0.002991 1.93236 2.40740 8.20740 -0.029462 0.004401 0.045032 9.99186 7.14360 8.20740 -0.029462 -0.004401 0.045032 6.12891 2.28599 8.29590 -0.011995 0.016754 0.002927 14.18841 7.26501 8.29590 -0.011995 -0.016754 0.002927 4.02099 4.12883 7.47380 -0.016565 0.022997 -0.035211 12.08049 5.42217 7.47380 -0.016565 -0.022997 -0.035211 3.88127 0.61549 9.56885 -0.012624 -0.036470 0.000320 11.94077 8.93551 9.56885 -0.012624 0.036470 0.000320 4.15455 1.10744 6.73448 -0.011105 0.008662 0.013818 12.21405 8.44356 6.73448 -0.011105 -0.008662 0.013818 4.35129 3.37373 10.24103 -0.043463 0.005263 -0.015307 12.41079 6.17727 10.24103 -0.043463 -0.005263 -0.015307 7.74680 6.00757 3.64372 -0.038206 0.027644 -0.003010 15.80630 3.54343 3.64372 -0.038206 -0.027644 -0.003010 7.56867 8.45071 13.72989 -0.046170 -0.002347 -0.004191 15.62817 1.10029 13.72989 -0.046170 0.002347 -0.004191 4.86890 7.00651 4.40878 -0.030642 -0.025135 -0.000689 12.92840 2.54449 4.40878 -0.030642 0.025135 -0.000689 4.79809 7.47185 12.69162 0.001670 0.004074 0.001540 12.85759 2.07915 12.69162 0.001670 -0.004074 0.001540 6.94919 9.01968 3.93198 0.016927 0.023458 0.048049 15.00869 0.53132 3.93198 0.016927 -0.023458 0.048049 6.67183 5.42291 13.16016 -0.015811 -0.007895 -0.007957 14.73133 4.12809 13.16016 -0.015811 0.007895 -0.007957 6.05812 8.45465 6.67764 0.001402 -0.011502 0.039841 14.11762 1.09635 6.67764 0.001402 0.011502 0.039841 6.28335 6.38281 10.33412 -0.003968 0.013319 0.019412 14.34285 3.16819 10.33412 -0.003968 -0.013319 0.019412 8.74418 7.59349 5.74228 -0.014876 -0.027281 0.024062 0.68468 1.95751 5.74228 -0.014876 0.027281 0.024062 8.81083 6.85947 11.67860 -0.047069 -0.010184 -0.021368 0.75133 2.69153 11.67860 -0.047069 0.010184 -0.021368 6.61098 5.46590 6.19067 -0.013556 0.004282 0.025217 14.67048 4.08510 6.19067 -0.013556 -0.004282 0.025217 6.72461 9.05157 11.09591 0.003052 -0.034860 -0.014670 14.78411 0.49943 11.09591 0.003052 0.034860 -0.014670 9.52034 6.31328 8.48876 0.019047 0.026399 0.019354 1.46084 3.23772 8.48876 0.019047 -0.026399 0.019354 9.49629 7.90594 8.60412 0.015088 -0.020943 0.004210 1.43679 1.64506 8.60412 0.015088 0.020943 0.004210 6.64450 3.09186 8.53364 -0.011328 -0.005339 -0.004784 14.70400 6.45914 8.53364 -0.011328 0.005339 -0.004784 6.71277 1.52540 8.53088 0.004372 0.021907 -0.008082 14.77227 8.02560 8.53088 0.004372 -0.021907 -0.008082 11.64007 5.23342 6.60510 -0.004234 0.015823 0.022621 3.58057 4.31758 6.60510 -0.004234 -0.015823 0.022621 11.58874 8.98368 10.49977 -0.014699 -0.005680 0.022357 3.52924 0.56732 10.49977 -0.014699 0.005680 0.022357 4.11474 5.00529 7.91187 -0.016915 -0.021209 -0.010072 12.17424 4.54571 7.91187 -0.016915 0.021209 -0.010072 3.88638 9.24530 9.22263 -0.002516 0.008949 -0.014260 11.94588 0.30570 9.22263 -0.002516 -0.008949 -0.014260 11.84783 5.60277 10.83703 0.028518 0.018676 -0.018047 3.78833 3.94823 10.83703 0.028518 -0.018676 -0.018047 11.48634 8.99717 6.35193 0.025676 -0.015495 -0.010804 3.42684 0.55383 6.35193 0.025676 0.015495 -0.010804 5.08874 3.04069 10.82313 -0.001315 0.020700 0.007350 13.14824 6.51031 10.82313 -0.001315 -0.020700 0.007350 4.93758 0.50679 6.71177 -0.006254 0.007668 -0.011285 12.99708 9.04421 6.71177 -0.006254 -0.007668 -0.011285 0.43003 0.83139 13.50654 0.006914 -0.015185 0.005983 8.48953 8.71961 13.50654 0.006914 0.015185 0.005983 0.58106 3.76511 3.99660 0.033389 0.006337 0.014736 8.64056 5.78589 3.99660 0.033389 -0.006337 0.014736 7.34170 5.12081 3.51080 0.017788 -0.002085 -0.015551 15.40120 4.43019 3.51080 0.017788 0.002085 -0.015551 7.09781 9.28871 13.89316 0.016997 -0.005529 -0.005393 15.15731 0.26229 13.89316 0.016997 0.005529 -0.005393 12.33621 3.33113 4.54179 0.006320 -0.041281 -0.015502 4.27671 6.21987 4.54179 0.006320 0.041281 -0.015502 12.28731 1.27698 12.64605 -0.002463 -0.019372 -0.003918 4.22781 8.27402 12.64605 -0.002463 0.019372 -0.003918 4.17840 6.69909 12.58527 0.004569 -0.019577 -0.002340 12.23790 2.85191 12.58527 0.004569 0.019577 -0.002340 4.24960 7.77026 4.35979 0.004903 -0.019591 -0.017416 12.30910 1.78074 4.35979 0.004903 0.019591 -0.017416 5.86306 5.34137 13.69547 0.000539 -0.011226 -0.003855 13.92256 4.20963 13.69547 0.000539 0.011226 -0.003855 7.55329 8.99247 3.17094 0.028806 -0.038759 -0.037362 15.61279 0.55853 3.17094 0.028806 0.038759 -0.037362 6.79498 4.52138 12.76036 -0.006773 0.014720 0.001127 14.85448 5.02962 12.76036 -0.006773 -0.014720 0.001127 7.00935 0.39790 4.25746 0.002021 0.027087 0.022900 15.06885 9.15310 4.25746 0.002021 -0.027087 0.022900 5.46150 6.54692 9.82220 -0.003442 -0.003906 -0.010264 13.52100 3.00408 9.82220 -0.003442 0.003906 -0.010264 5.38727 7.97877 7.25408 0.012838 0.015250 0.001308 13.44677 1.57223 7.25408 0.012838 -0.015250 0.001308 6.84003 5.74060 9.84004 0.019667 -0.017400 -0.027498 14.89953 3.81040 9.84004 0.019667 0.017400 -0.027498 6.78612 8.77274 7.28101 0.000545 0.003026 0.019918 14.84562 0.77826 7.28101 0.000545 -0.003026 0.019918 9.32663 6.05691 11.94108 0.017167 -0.012329 0.011499 1.26713 3.49409 11.94108 0.017167 0.012329 0.011499 9.20263 8.41072 5.41781 0.027004 0.014831 0.008049 1.14313 1.14028 5.41781 0.027004 -0.014831 0.008049 9.17626 7.35499 6.60401 -0.000348 0.016104 -0.068557 1.11676 2.19601 6.60401 -0.000348 -0.016104 -0.068557 9.43933 7.61937 11.79568 0.029412 0.027813 0.011902 1.37983 1.93163 11.79568 0.029412 -0.027813 0.011902 7.09577 5.25509 7.03015 0.013445 0.012184 0.039126 15.15527 4.29591 7.03015 0.013445 -0.012184 0.039126 7.18647 9.12661 10.23204 -0.000356 0.000952 -0.009244 15.24597 0.42439 10.23204 -0.000356 -0.000952 -0.009244 6.58885 4.61040 5.69244 0.006973 0.003365 -0.018852 14.64835 4.94060 5.69244 0.006973 -0.003365 -0.018852 6.67790 0.42618 11.45433 -0.015950 0.040026 0.025387 14.73740 9.12482 11.45433 -0.015950 -0.040026 0.025387 ----------------------------------------------------------------------------------- total drift: -0.094740 -0.000000 0.114175 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2202667041 eV energy without entropy= -648.2202667041 energy(sigma->0) = -648.22026670 d Force = 0.2371987E-02[ 0.207E-02, 0.268E-02] d Energy = 0.2372499E-02-0.512E-06 d Force = 0.1555217E+01[ 0.156E+01, 0.155E+01] d Ewald = 0.1555216E+01 0.135E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002372 1 .order -0.002372 -0.002678 -0.002066 (g-gl).g = 0.958E-02 g.g = 0.102E-01 gl.gl = 0.804E-02 g(Force) = 0.102E-01 g(Stress)= 0.000E+00 ortho = 0.253E-03 gamma = 1.19109 trial = 0.25518 opt step = 1.02073 (harmonic = 1.11778) maximal distance =0.00860552 next E = -648.223759 (d E = -0.00586) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2008794E-02 (-0.2910265E+00) number of electron 480.0000028 magnetization augmentation part 17.4861227 magnetization free energy = -0.640539563773E+03 energy without entropy= -0.640539563773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6509395E-02 (-0.7217546E-02) number of electron 480.0000028 magnetization augmentation part 17.4855123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7949 0.7949 free energy = -0.640546073167E+03 energy without entropy= -0.640546073167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2779765E-03 (-0.1202820E-03) number of electron 480.0000028 magnetization augmentation part 17.4858744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5192 1.0264 2.0121 free energy = -0.640545795191E+03 energy without entropy= -0.640545795191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.8962890E-04 (-0.1312267E-03) number of electron 480.0000028 magnetization augmentation part 17.4860258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3136 2.1857 1.0388 0.7164 free energy = -0.640545705562E+03 energy without entropy= -0.640545705562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1653560E-04 (-0.2336039E-04) number of electron 480.0000028 magnetization augmentation part 17.4860258 magnetization free energy = -0.640545722098E+03 energy without entropy= -0.640545722098E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0689 2 -40.0689 3 -39.5721 4 -39.5721 5 -39.0673 6 -39.0673 7 -43.0436 8 -43.0436 9 -43.6408 10 -43.6408 11 -42.7466 12 -42.7466 13 -97.7097 14 -97.7097 15 -97.7507 16 -97.7507 17 -96.5827 18 -96.5827 19 -97.5704 20 -97.5704 21 -96.8544 22 -96.8544 23 -97.4480 24 -97.4480 25 -96.6893 26 -96.6893 27 -97.9167 28 -97.9167 29 -97.8186 30 -97.8186 31 -79.7205 32 -79.7205 33 -79.2178 34 -79.2178 35 -79.1275 36 -79.1275 37 -78.9112 38 -78.9112 39 -79.6776 40 -79.6776 41 -78.4165 42 -78.4165 43 -79.6910 44 -79.6910 45 -79.1658 46 -79.1658 47 -79.4988 48 -79.4988 49 -78.7269 50 -78.7269 51 -80.1898 52 -80.1898 53 -78.9007 54 -78.9007 55 -79.7969 56 -79.7969 57 -78.8769 58 -78.8769 59 -79.4715 60 -79.4715 61 -78.6535 62 -78.6535 63 -79.3654 64 -79.3654 65 -78.6544 66 -78.6544 67 -42.9020 68 -42.9020 69 -42.9733 70 -42.9733 71 -42.7746 72 -42.7746 73 -42.7731 74 -42.7731 75 -42.5251 76 -42.5251 77 -42.0550 78 -42.0550 79 -42.6823 80 -42.6823 81 -42.5184 82 -42.5184 83 -41.5608 84 -41.5608 85 -43.1136 86 -43.1136 87 -41.6489 88 -41.6489 89 -43.2024 90 -43.2024 91 -42.6249 92 -42.6249 93 -43.1033 94 -43.1033 95 -43.2558 96 -43.2558 97 -43.0237 98 -43.0237 99 -42.7644 100 -42.7644 101 -42.2082 102 -42.2082 103 -41.9622 104 -41.9622 105 -43.0256 106 -43.0256 107 -42.8290 108 -42.8290 109 -44.0558 110 -44.0558 111 -42.0787 112 -42.0787 113 -43.5505 114 -43.5505 115 -42.4476 116 -42.4476 117 -42.8485 118 -42.8485 119 -42.4240 120 -42.4240 121 -42.9823 122 -42.9823 123 -42.0162 124 -42.0162 125 -42.8959 126 -42.8959 127 -42.8446 128 -42.8446 129 -41.9901 130 -41.9901 131 -42.7321 132 -42.7321 133 -42.3570 134 -42.3570 135 -42.8261 136 -42.8261 137 -41.9332 138 -41.9332 E-fermi : -3.9535 XC(G=0): -3.6664 alpha+bet : -2.6498 Fermi energy: -3.9534962254 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7901 2.00000 2 -32.7901 2.00000 3 -32.2892 2.00000 4 -32.2892 2.00000 5 -31.7858 2.00000 6 -31.7858 2.00000 7 -24.8282 2.00000 8 -24.8277 2.00000 9 -24.4967 2.00000 10 -24.4690 2.00000 11 -24.4230 2.00000 12 -24.3816 2.00000 13 -24.3359 2.00000 14 -24.3358 2.00000 15 -24.2053 2.00000 16 -24.1912 2.00000 17 -24.0693 2.00000 18 -24.0683 2.00000 19 -23.9698 2.00000 20 -23.9562 2.00000 21 -23.9488 2.00000 22 -23.9346 2.00000 23 -23.8862 2.00000 24 -23.8839 2.00000 25 -23.8533 2.00000 26 -23.8531 2.00000 27 -23.7280 2.00000 28 -23.7280 2.00000 29 -23.5924 2.00000 30 -23.5921 2.00000 31 -23.4879 2.00000 32 -23.4878 2.00000 33 -23.4742 2.00000 34 -23.4742 2.00000 35 -23.2797 2.00000 36 -23.2794 2.00000 37 -23.2411 2.00000 38 -23.2388 2.00000 39 -23.1963 2.00000 40 -23.1943 2.00000 41 -22.9367 2.00000 42 -22.9364 2.00000 43 -17.5491 2.00000 44 -17.5461 2.00000 45 -17.4418 2.00000 46 -17.4359 2.00000 47 -17.3650 2.00000 48 -17.3648 2.00000 49 -17.2907 2.00000 50 -17.2830 2.00000 51 -17.2116 2.00000 52 -17.2076 2.00000 53 -17.0433 2.00000 54 -17.0334 2.00000 55 -16.4174 2.00000 56 -16.4173 2.00000 57 -16.3289 2.00000 58 -16.3286 2.00000 59 -16.2729 2.00000 60 -16.2689 2.00000 61 -16.1996 2.00000 62 -16.1984 2.00000 63 -16.1896 2.00000 64 -16.1854 2.00000 65 -16.1508 2.00000 66 -16.1479 2.00000 67 -15.7670 2.00000 68 -15.7618 2.00000 69 -15.7498 2.00000 70 -15.7488 2.00000 71 -15.7246 2.00000 72 -15.7189 2.00000 73 -15.2649 2.00000 74 -15.2645 2.00000 75 -15.2349 2.00000 76 -15.2339 2.00000 77 -15.2037 2.00000 78 -15.2020 2.00000 79 -12.5304 2.00000 80 -12.5303 2.00000 81 -12.2205 2.00000 82 -12.1843 2.00000 83 -12.1463 2.00000 84 -12.1057 2.00000 85 -12.0992 2.00000 86 -12.0601 2.00000 87 -12.0396 2.00000 88 -12.0322 2.00000 89 -12.0069 2.00000 90 -12.0040 2.00000 91 -11.8535 2.00000 92 -11.7759 2.00000 93 -11.7031 2.00000 94 -11.6978 2.00000 95 -11.6723 2.00000 96 -11.6552 2.00000 97 -11.6452 2.00000 98 -11.6242 2.00000 99 -11.5572 2.00000 100 -11.5452 2.00000 101 -11.5395 2.00000 102 -11.5295 2.00000 103 -11.3872 2.00000 104 -11.3865 2.00000 105 -11.3570 2.00000 106 -11.3481 2.00000 107 -11.1837 2.00000 108 -11.1646 2.00000 109 -11.0740 2.00000 110 -10.9412 2.00000 111 -10.9232 2.00000 112 -10.8072 2.00000 113 -10.7545 2.00000 114 -10.7539 2.00000 115 -10.3168 2.00000 116 -10.2844 2.00000 117 -10.0755 2.00000 118 -10.0167 2.00000 119 -9.5103 2.00000 120 -9.4738 2.00000 121 -9.4557 2.00000 122 -9.4285 2.00000 123 -9.2852 2.00000 124 -9.2200 2.00000 125 -9.1302 2.00000 126 -9.1254 2.00000 127 -9.1117 2.00000 128 -9.0208 2.00000 129 -8.9777 2.00000 130 -8.9120 2.00000 131 -8.9043 2.00000 132 -8.8876 2.00000 133 -8.8519 2.00000 134 -8.8472 2.00000 135 -8.8226 2.00000 136 -8.8090 2.00000 137 -8.6255 2.00000 138 -8.5976 2.00000 139 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-.372E+01 -.466E+00 0.707E+01 0.103E-02 -.908E-04 -.216E-02 -.330E+02 0.653E+01 0.795E+01 0.367E+02 -.703E+01 -.151E+02 -.372E+01 0.466E+00 0.707E+01 0.103E-02 0.908E-04 -.216E-02 0.515E+01 0.663E+02 0.112E+03 -.542E+01 -.730E+02 -.116E+03 0.263E+00 0.668E+01 0.400E+01 -.621E-04 -.328E-03 -.523E-04 0.515E+01 -.663E+02 0.112E+03 -.542E+01 0.730E+02 -.116E+03 0.263E+00 -.668E+01 0.400E+01 -.621E-04 0.328E-03 -.523E-04 0.767E+01 -.692E+02 -.117E+03 -.819E+01 0.762E+02 0.120E+03 0.504E+00 -.700E+01 -.282E+01 0.267E-03 0.170E-02 -.980E-04 0.767E+01 0.692E+02 -.117E+03 -.819E+01 -.762E+02 0.120E+03 0.504E+00 0.700E+01 -.282E+01 0.267E-03 -.170E-02 -.980E-04 ----------------------------------------------------------------------------------------------- -.333E+02 -.102E-10 -.118E+03 -.137E-12 0.142E-13 -.287E-11 0.331E+02 0.000E+00 0.118E+03 0.670E-01 -.352E-11 -.284E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.04254 2.22995 4.10462 -0.007110 -0.003261 -0.026512 12.10204 7.32105 4.10462 -0.007110 0.003261 -0.026512 1.22778 7.01280 6.46815 0.010108 0.006592 0.016965 9.28728 2.53820 6.46815 0.010108 -0.006592 0.016965 1.42028 7.24745 10.69940 -0.007108 0.004749 0.008413 9.47978 2.30355 10.69940 -0.007108 -0.004749 0.008413 4.05991 2.35270 8.51146 -0.007435 -0.014545 0.007151 12.11941 7.19830 8.51146 -0.007435 0.014545 0.007151 6.79637 7.22214 5.12722 -0.002218 0.019300 0.003996 14.85587 2.32886 5.12722 -0.002218 -0.019300 0.003996 6.79787 7.24761 12.12323 0.003463 0.018117 0.009715 14.85737 2.30339 12.12323 0.003463 -0.018117 0.009715 11.91288 2.36037 8.39893 0.002063 -0.014724 0.003979 3.85338 7.19063 8.39893 0.002063 0.014724 0.003979 2.42714 9.20611 4.60758 0.025191 -0.007505 -0.005230 10.48664 0.34489 4.60758 0.025191 0.007505 -0.005230 2.84609 5.06351 12.25127 -0.004970 0.001156 0.007999 10.90559 4.48749 12.25127 -0.004970 -0.001156 0.007999 2.65428 4.79997 4.75569 -0.002364 -0.006483 -0.009084 10.71378 4.75103 4.75569 -0.002364 0.006483 -0.009084 2.48355 0.18855 12.28926 0.002708 -0.009284 -0.009736 10.54305 9.36245 12.28926 0.002708 0.009284 -0.009736 6.94694 2.84333 4.37441 0.001280 -0.006419 -0.007559 15.00644 6.70767 4.37441 0.001280 0.006419 -0.007559 6.70208 2.44825 12.04851 -0.011147 0.004368 -0.012282 14.76158 7.10275 12.04851 -0.011147 -0.004368 -0.012282 0.24325 9.41069 8.45353 0.003186 -0.008583 -0.006979 8.30275 0.14031 8.45353 0.003186 0.008583 -0.006979 0.19570 4.95732 8.66020 -0.004639 0.001146 -0.006291 8.25520 4.59368 8.66020 -0.004639 -0.001146 -0.006291 1.93164 2.40604 8.20880 -0.055020 -0.010065 0.055878 9.99114 7.14496 8.20880 -0.055020 0.010065 0.055878 6.12740 2.28639 8.29523 -0.053538 0.071147 -0.015660 14.18690 7.26461 8.29523 -0.053538 -0.071147 -0.015660 4.01739 4.12828 7.47136 -0.002871 0.002579 -0.015662 12.07689 5.42272 7.47136 -0.002871 -0.002579 -0.015662 3.87993 0.61442 9.56996 -0.017726 -0.008102 -0.017270 11.93943 8.93658 9.56996 -0.017726 0.008102 -0.017270 4.15514 1.10821 6.73364 0.012990 0.013214 0.018057 12.21464 8.44279 6.73364 0.012990 -0.013214 0.018057 4.34737 3.37404 10.23966 0.094372 -0.085339 -0.026023 12.40687 6.17696 10.23966 0.094372 0.085339 -0.026023 7.74880 6.01049 3.64426 0.002824 0.011436 0.028306 15.80830 3.54051 3.64426 0.002824 -0.011436 0.028306 7.56685 8.45103 13.72771 -0.070551 0.019914 0.016605 15.62635 1.09997 13.72771 -0.070551 -0.019914 0.016605 4.87106 7.00545 4.40595 -0.012589 0.045390 -0.007246 12.93056 2.54555 4.40595 -0.012589 -0.045390 -0.007246 4.79800 7.47251 12.69207 -0.007019 0.069331 -0.002529 12.85750 2.07849 12.69207 -0.007019 -0.069331 -0.002529 6.95119 9.02029 3.93760 0.063515 0.010608 -0.040891 15.01069 0.53071 3.93760 0.063515 -0.010608 -0.040891 6.67127 5.42382 13.16055 -0.032998 -0.018699 -0.002895 14.73077 4.12718 13.16055 -0.032998 0.018699 -0.002895 6.05797 8.45559 6.68132 0.078844 0.031191 0.072860 14.11747 1.09541 6.68132 0.078844 -0.031191 0.072860 6.28277 6.38232 10.33382 -0.044830 0.011914 -0.025092 14.34227 3.16868 10.33382 -0.044830 -0.011914 -0.025092 8.74592 7.59494 5.74319 0.000521 -0.048610 0.068327 0.68642 1.95606 5.74319 0.000521 0.048610 0.068327 8.81034 6.86054 11.67816 -0.020359 -0.027815 -0.011562 0.75084 2.69046 11.67816 -0.020359 0.027815 -0.011562 6.60808 5.46652 6.19527 0.009768 0.010912 0.036183 14.66758 4.08448 6.19527 0.009768 -0.010912 0.036183 6.72540 9.05171 11.09459 -0.024010 0.016714 0.043339 14.78490 0.49929 11.09459 -0.024010 -0.016714 0.043339 9.51885 6.31417 8.48849 0.022592 0.034940 0.021037 1.45935 3.23683 8.48849 0.022592 -0.034940 0.021037 9.49642 7.90793 8.60804 0.036885 -0.054721 -0.014211 1.43692 1.64307 8.60804 0.036885 0.054721 -0.014211 6.64139 3.09281 8.53325 -0.002205 0.002882 -0.004143 14.70089 6.45819 8.53325 -0.002205 -0.002882 -0.004143 6.71312 1.52825 8.52701 0.036454 -0.031959 0.010279 14.77262 8.02275 8.52701 0.036454 0.031959 0.010279 11.63874 5.23247 6.60303 -0.024228 0.013803 -0.018446 3.57924 4.31853 6.60303 -0.024228 -0.013803 -0.018446 11.58450 8.98327 10.49988 -0.008761 0.003128 0.014835 3.52500 0.56773 10.49988 -0.008761 -0.003128 0.014835 4.11204 5.00328 7.91035 -0.012471 0.011948 0.006076 12.17154 4.54772 7.91035 -0.012471 -0.011948 0.006076 3.88332 9.24480 9.22189 -0.005142 0.015399 -0.000800 11.94282 0.30620 9.22189 -0.005142 -0.015399 -0.000800 11.84800 5.60406 10.83655 -0.039820 -0.043703 0.032812 3.78850 3.94694 10.83655 -0.039820 0.043703 0.032812 11.48771 8.99495 6.34844 0.014811 -0.003794 -0.014499 3.42821 0.55605 6.34844 0.014811 0.003794 -0.014499 5.08780 3.04162 10.82144 -0.047748 0.035416 -0.036247 13.14730 6.50938 10.82144 -0.047748 -0.035416 -0.036247 4.93829 0.50718 6.71107 -0.018183 0.016306 -0.010083 12.99779 9.04382 6.71107 -0.018183 -0.016306 -0.010083 0.42932 0.83276 13.50812 0.013396 -0.021713 0.000048 8.48882 8.71824 13.50812 0.013396 0.021713 0.000048 0.58150 3.76939 4.00061 -0.010414 -0.012522 -0.008186 8.64100 5.78161 4.00061 -0.010414 0.012522 -0.008186 7.34002 5.12668 3.50686 0.009083 -0.017596 -0.020399 15.39952 4.42432 3.50686 0.009083 0.017596 -0.020399 7.09647 9.29000 13.89239 0.039587 -0.041221 -0.015388 15.15597 0.26100 13.89239 0.039587 0.041221 -0.015388 12.33706 3.32971 4.54016 -0.016114 -0.013156 -0.011142 4.27756 6.22129 4.54016 -0.016114 0.013156 -0.011142 12.28705 1.27472 12.64662 0.027193 0.030200 -0.002388 4.22755 8.27628 12.64662 0.027193 -0.030200 -0.002388 4.17845 6.70046 12.58586 -0.011921 -0.035760 -0.005289 12.23795 2.85054 12.58586 -0.011921 0.035760 -0.005289 4.25331 7.77193 4.35462 0.032265 -0.064185 -0.011852 12.31281 1.77907 4.35462 0.032265 0.064185 -0.011852 5.86095 5.33976 13.69380 0.012904 -0.003031 -0.011025 13.92045 4.21124 13.69380 0.012904 0.003031 -0.011025 7.55333 8.98781 3.17302 -0.023930 -0.035098 0.028974 15.61283 0.56319 3.17302 -0.023930 0.035098 0.028974 6.79439 4.52322 12.75837 -0.002672 0.017651 0.003592 14.85389 5.02778 12.75837 -0.002672 -0.017651 0.003592 7.01428 0.40019 4.25722 0.000713 0.037744 0.033637 15.07378 9.15081 4.25722 0.000713 -0.037744 0.033637 5.45978 6.54726 9.82111 0.048309 -0.014385 0.021192 13.51928 3.00374 9.82111 0.048309 0.014385 0.021192 5.38641 7.98268 7.25725 -0.011077 -0.009847 0.020629 13.44591 1.56832 7.25725 -0.011077 0.009847 0.020629 6.83970 5.74054 9.83896 0.011953 -0.007722 -0.020199 14.89920 3.81046 9.83896 0.011953 0.007722 -0.020199 6.78578 8.77581 7.28703 -0.047272 -0.021139 -0.029032 14.84528 0.77519 7.28703 -0.047272 0.021139 -0.029032 9.32638 6.05766 11.94086 0.004981 -0.000398 0.005178 1.26688 3.49334 11.94086 0.004981 0.000398 0.005178 9.20404 8.41242 5.42047 0.029164 0.026682 -0.002892 1.14454 1.13858 5.42047 0.029164 -0.026682 -0.002892 9.17622 7.35787 6.60712 -0.009724 0.020898 -0.090994 1.11672 2.19313 6.60712 -0.009724 -0.020898 -0.090994 9.44050 7.61961 11.79509 0.013771 0.024521 0.011911 1.38100 1.93139 11.79509 0.013771 -0.024521 0.011911 7.09656 5.25346 7.03297 0.001302 0.020205 0.019271 15.15606 4.29754 7.03297 0.001302 -0.020205 0.019271 7.18493 9.12788 10.23050 0.015937 0.006655 -0.033743 15.24443 0.42312 10.23050 0.015937 -0.006655 -0.033743 6.58913 4.61332 5.69312 0.005497 -0.003901 -0.016023 14.64863 4.93768 5.69312 0.005497 0.003901 -0.016023 6.67531 0.42744 11.45383 -0.007446 -0.016801 -0.001758 14.73481 9.12356 11.45383 -0.007446 0.016801 -0.001758 ----------------------------------------------------------------------------------- total drift: -0.073364 -0.000000 0.116364 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2234332479 eV energy without entropy= -648.2234332479 energy(sigma->0) = -648.22343325 d Force = 0.3317694E-02[ 0.436E-03, 0.620E-02] d Energy = 0.3166544E-02 0.151E-03 d Force = 0.4716954E+01[ 0.476E+01, 0.468E+01] d Ewald = 0.4716969E+01-0.159E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1494497E-02 (-0.4134579E-01) number of electron 480.0000025 magnetization augmentation part 17.4869318 magnetization free energy = -0.640547200059E+03 energy without entropy= -0.640547200059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9499915E-03 (-0.1065783E-02) number of electron 480.0000025 magnetization augmentation part 17.4864159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8091 0.8091 free energy = -0.640548150050E+03 energy without entropy= -0.640548150050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.3944661E-04 (-0.1730137E-04) number of electron 480.0000025 magnetization augmentation part 17.4864159 magnetization free energy = -0.640548110604E+03 energy without entropy= -0.640548110604E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0716 2 -40.0716 3 -39.5719 4 -39.5719 5 -39.0655 6 -39.0655 7 -43.0431 8 -43.0431 9 -43.6431 10 -43.6431 11 -42.7443 12 -42.7443 13 -97.7101 14 -97.7101 15 -97.7521 16 -97.7521 17 -96.5830 18 -96.5830 19 -97.5728 20 -97.5728 21 -96.8533 22 -96.8533 23 -97.4470 24 -97.4470 25 -96.6853 26 -96.6853 27 -97.9162 28 -97.9162 29 -97.8184 30 -97.8184 31 -79.7201 32 -79.7201 33 -79.2189 34 -79.2189 35 -79.1313 36 -79.1313 37 -78.9019 38 -78.9019 39 -79.6774 40 -79.6774 41 -78.4195 42 -78.4195 43 -79.6951 44 -79.6951 45 -79.1642 46 -79.1642 47 -79.5030 48 -79.5030 49 -78.7247 50 -78.7247 51 -80.1900 52 -80.1900 53 -78.9013 54 -78.9013 55 -79.7938 56 -79.7938 57 -78.8745 58 -78.8745 59 -79.4719 60 -79.4719 61 -78.6516 62 -78.6516 63 -79.3650 64 -79.3650 65 -78.6487 66 -78.6487 67 -42.9073 68 -42.9073 69 -42.9829 70 -42.9829 71 -42.7791 72 -42.7791 73 -42.7629 74 -42.7629 75 -42.5331 76 -42.5331 77 -42.0478 78 -42.0478 79 -42.6849 80 -42.6849 81 -42.5165 82 -42.5165 83 -41.5536 84 -41.5536 85 -43.1121 86 -43.1121 87 -41.6552 88 -41.6552 89 -43.2032 90 -43.2032 91 -42.6134 92 -42.6134 93 -43.1026 94 -43.1026 95 -43.2549 96 -43.2549 97 -43.0314 98 -43.0314 99 -42.7669 100 -42.7669 101 -42.2115 102 -42.2115 103 -41.9536 104 -41.9536 105 -43.0332 106 -43.0332 107 -42.8320 108 -42.8320 109 -44.0590 110 -44.0590 111 -42.0801 112 -42.0801 113 -43.5479 114 -43.5479 115 -42.4523 116 -42.4523 117 -42.8482 118 -42.8482 119 -42.4172 120 -42.4172 121 -42.9928 122 -42.9928 123 -42.0125 124 -42.0125 125 -42.8896 126 -42.8896 127 -42.8596 128 -42.8596 129 -41.9798 130 -41.9798 131 -42.7327 132 -42.7327 133 -42.3484 134 -42.3484 135 -42.8205 136 -42.8205 137 -41.9285 138 -41.9285 E-fermi : -3.9542 XC(G=0): -3.6666 alpha+bet : -2.6498 Fermi energy: -3.9541782756 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7927 2.00000 2 -32.7927 2.00000 3 -32.2890 2.00000 4 -32.2890 2.00000 5 -31.7841 2.00000 6 -31.7841 2.00000 7 -24.8281 2.00000 8 -24.8276 2.00000 9 -24.4981 2.00000 10 -24.4698 2.00000 11 -24.4259 2.00000 12 -24.3833 2.00000 13 -24.3386 2.00000 14 -24.3379 2.00000 15 -24.2062 2.00000 16 -24.1925 2.00000 17 -24.0740 2.00000 18 -24.0729 2.00000 19 -23.9715 2.00000 20 -23.9588 2.00000 21 -23.9487 2.00000 22 -23.9355 2.00000 23 -23.8855 2.00000 24 -23.8832 2.00000 25 -23.8516 2.00000 26 -23.8514 2.00000 27 -23.7331 2.00000 28 -23.7330 2.00000 29 -23.5924 2.00000 30 -23.5921 2.00000 31 -23.4827 2.00000 32 -23.4827 2.00000 33 -23.4710 2.00000 34 -23.4709 2.00000 35 -23.2751 2.00000 36 -23.2748 2.00000 37 -23.2362 2.00000 38 -23.2339 2.00000 39 -23.1913 2.00000 40 -23.1893 2.00000 41 -22.9386 2.00000 42 -22.9384 2.00000 43 -17.5483 2.00000 44 -17.5453 2.00000 45 -17.4416 2.00000 46 -17.4357 2.00000 47 -17.3659 2.00000 48 -17.3657 2.00000 49 -17.2908 2.00000 50 -17.2830 2.00000 51 -17.2135 2.00000 52 -17.2095 2.00000 53 -17.0423 2.00000 54 -17.0324 2.00000 55 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0.255E+00 -.666E+01 0.400E+01 0.332E-03 -.216E-02 -.310E-02 0.775E+01 -.692E+02 -.117E+03 -.827E+01 0.762E+02 0.120E+03 0.512E+00 -.700E+01 -.282E+01 0.795E-04 0.337E-03 -.496E-03 0.775E+01 0.692E+02 -.117E+03 -.827E+01 -.762E+02 0.120E+03 0.512E+00 0.700E+01 -.282E+01 0.795E-04 -.337E-03 -.496E-03 ----------------------------------------------------------------------------------------------- -.328E+02 -.308E-10 -.117E+03 -.142E-13 -.853E-13 -.500E-11 0.327E+02 0.000E+00 0.118E+03 0.251E-01 0.793E-11 -.736E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.04300 2.22985 4.10260 -0.005218 -0.003416 -0.022319 12.10250 7.32115 4.10260 -0.005218 0.003416 -0.022319 1.22998 7.01262 6.46804 0.005187 0.001216 0.016119 9.28948 2.53838 6.46804 0.005187 -0.001216 0.016119 1.42033 7.24690 10.69971 -0.006612 0.005171 0.009255 9.47983 2.30410 10.69971 -0.006612 -0.005171 0.009255 4.05953 2.35396 8.51043 -0.011349 -0.034232 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13.72714 -0.025456 0.003606 0.008847 15.62516 1.09970 13.72714 -0.025456 -0.003606 0.008847 4.87166 7.00548 4.40496 0.001542 0.028316 -0.003028 12.93116 2.54552 4.40496 0.001542 -0.028316 -0.003028 4.79791 7.47331 12.69220 -0.007968 0.023599 -0.000588 12.85741 2.07769 12.69220 -0.007968 -0.023599 -0.000588 6.95237 9.02057 3.93909 0.052145 0.018811 -0.019862 15.01187 0.53043 3.93909 0.052145 -0.018811 -0.019862 6.67082 5.42396 13.16065 -0.028967 -0.010770 -0.005901 14.73032 4.12704 13.16065 -0.028967 0.010770 -0.005901 6.05858 8.45615 6.68313 0.050061 0.022873 0.048637 14.11808 1.09485 6.68313 0.050061 -0.022873 0.048637 6.28221 6.38226 10.33351 -0.019165 -0.002387 -0.016202 14.34171 3.16874 10.33351 -0.019165 0.002387 -0.016202 8.74650 7.59501 5.74405 -0.008946 -0.016344 0.025484 0.68700 1.95599 5.74405 -0.008946 0.016344 0.025484 8.81001 6.86066 11.67792 0.000310 -0.012866 -0.007707 0.75051 2.69034 11.67792 0.000310 0.012866 -0.007707 6.60721 5.46682 6.19707 0.017189 0.009462 0.025167 14.66671 4.08418 6.19707 0.017189 -0.009462 0.025167 6.72545 9.05190 11.09451 -0.016995 0.019863 0.026828 14.78495 0.49910 11.09451 -0.016995 -0.019863 0.026828 9.51854 6.31475 8.48857 0.013292 0.022440 0.027146 1.45904 3.23625 8.48857 0.013292 -0.022440 0.027146 9.49677 7.90812 8.60921 0.024078 -0.038334 -0.004168 1.43727 1.64288 8.60921 0.024078 0.038334 -0.004168 6.64036 3.09315 8.53308 0.003508 0.013963 -0.002352 14.69986 6.45785 8.53308 0.003508 -0.013963 -0.002352 6.71354 1.52892 8.52583 0.018843 -0.015237 0.004082 14.77304 8.02208 8.52583 0.018843 0.015237 0.004082 11.63810 5.23227 6.60220 -0.028097 0.012505 -0.027623 3.57860 4.31873 6.60220 -0.028097 -0.012505 -0.027623 11.58304 8.98316 10.50004 -0.003908 0.006382 0.006437 3.52354 0.56784 10.50004 -0.003908 -0.006382 0.006437 4.11105 5.00271 7.90990 -0.010490 0.018419 0.007579 12.17055 4.54829 7.90990 -0.010490 -0.018419 0.007579 3.88227 9.24477 9.22165 -0.005391 0.006629 -0.000070 11.94177 0.30623 9.22165 -0.005391 -0.006629 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14.89918 3.81055 9.83844 0.001889 -0.004064 -0.011712 6.78528 8.77664 7.28877 -0.025900 -0.014224 -0.012263 14.84478 0.77436 7.28877 -0.025900 0.014224 -0.012263 9.32633 6.05790 11.94083 0.001184 0.001542 0.003487 1.26683 3.49310 11.94083 0.001184 -0.001542 0.003487 9.20475 8.41320 5.42132 0.016607 0.005965 0.002120 1.14525 1.13780 5.42132 0.016607 -0.005965 0.002120 9.17612 7.35898 6.60738 0.007292 0.008795 -0.054220 1.11662 2.19202 6.60738 0.007292 -0.008795 -0.054220 9.44100 7.61989 11.79500 -0.003823 0.008730 0.009166 1.38150 1.93111 11.79500 -0.003823 -0.008730 0.009166 7.09683 5.25309 7.03406 0.001322 0.020179 0.016512 15.15633 4.29791 7.03406 0.001322 -0.020179 0.016512 7.18455 9.12835 10.22972 0.008240 0.006566 -0.016405 15.24405 0.42265 10.22972 0.008240 -0.006566 -0.016405 6.58926 4.61425 5.69321 0.006719 0.003873 -0.007783 14.64876 4.93675 5.69321 0.006719 -0.003873 -0.007783 6.67440 0.42771 11.45365 -0.004986 -0.019296 -0.004115 14.73390 9.12329 11.45365 -0.004986 0.019296 -0.004115 ----------------------------------------------------------------------------------- total drift: -0.134630 -0.000000 0.142089 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2255306102 eV energy without entropy= -648.2255306102 energy(sigma->0) = -648.22553061 d Force = 0.2159507E-02[ 0.168E-02, 0.264E-02] d Energy = 0.2097362E-02 0.621E-04 d Force = 0.7659649E+00[ 0.770E+00, 0.762E+00] d Ewald = 0.7659651E+00-0.197E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002097 1 .order -0.002160 -0.002637 -0.001682 (g-gl).g = 0.148E-01 g.g = 0.145E-01 gl.gl = 0.102E-01 g(Force) = 0.145E-01 g(Stress)= 0.000E+00 ortho = 0.570E-03 gamma = 1.45582 trial = 0.17219 opt step = 0.47567 (harmonic = 0.47567) maximal distance =0.00607008 next E = -648.227075 (d E = -0.00364) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.7119838E-03 (-0.1263880E+00) number of electron 480.0000018 magnetization augmentation part 17.4883459 magnetization free energy = -0.640547438067E+03 energy without entropy= -0.640547438067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2705563E-02 (-0.3057949E-02) number of electron 480.0000018 magnetization augmentation part 17.4874726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8117 0.8117 free energy = -0.640550143630E+03 energy without entropy= -0.640550143630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1263699E-03 (-0.5523048E-04) number of electron 480.0000018 magnetization augmentation part 17.4874260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 1.0627 1.8589 free energy = -0.640550017260E+03 energy without entropy= -0.640550017260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4483302E-04 (-0.4829201E-04) number of electron 480.0000018 magnetization augmentation part 17.4874260 magnetization free energy = -0.640549972427E+03 energy without entropy= -0.640549972427E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0801 2 -40.0801 3 -39.5704 4 -39.5704 5 -39.0602 6 -39.0602 7 -43.0398 8 -43.0398 9 -43.6508 10 -43.6508 11 -42.7383 12 -42.7383 13 -97.7061 14 -97.7061 15 -97.7548 16 -97.7548 17 -96.5836 18 -96.5836 19 -97.5768 20 -97.5768 21 -96.8481 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----------------------------------------------------------------------------------------------- -.328E+02 -.571E-10 -.116E+03 0.162E-12 -.426E-13 -.252E-11 0.326E+02 0.000E+00 0.117E+03 0.533E-01 0.702E-11 -.423E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.04383 2.22967 4.09903 -0.003321 -0.002685 -0.016715 12.10333 7.32133 4.09903 -0.003321 0.002685 -0.016715 1.23385 7.01230 6.46784 0.000804 0.003665 0.023826 9.29335 2.53870 6.46784 0.000804 -0.003665 0.023826 1.42043 7.24591 10.70025 -0.006278 0.009255 0.009545 9.47993 2.30509 10.70025 -0.006278 -0.009255 0.009545 4.05887 2.35618 8.50862 -0.020809 -0.073451 0.028481 12.11837 7.19482 8.50862 -0.020809 0.073451 0.028481 6.79823 7.22322 5.13044 -0.018910 0.023043 0.011223 14.85773 2.32778 5.13044 -0.018910 -0.023043 0.011223 6.79729 7.24774 12.12282 0.001112 0.025845 0.007052 14.85679 2.30326 12.12282 0.001112 -0.025845 0.007052 11.91153 2.35979 8.40158 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5.42281 -0.008169 -0.033083 0.012822 1.14649 1.13643 5.42281 -0.008169 0.033083 0.012822 9.17596 7.36095 6.60785 0.036124 -0.013113 0.013893 1.11646 2.19005 6.60785 0.036124 0.013113 0.013893 9.44187 7.62038 11.79483 -0.036294 -0.019231 0.005108 1.38237 1.93062 11.79483 -0.036294 0.019231 0.005108 7.09731 5.25245 7.03597 0.000487 0.019954 0.015108 15.15681 4.29855 7.03597 0.000487 -0.019954 0.015108 7.18389 9.12918 10.22833 -0.008005 0.006315 0.017828 15.24339 0.42182 10.22833 -0.008005 -0.006315 0.017828 6.58951 4.61587 5.69337 0.007436 0.021441 0.010721 14.64901 4.93513 5.69337 0.007436 -0.021441 0.010721 6.67280 0.42820 11.45334 -0.002005 -0.026524 -0.008197 14.73230 9.12280 11.45334 -0.002005 0.026524 -0.008197 ----------------------------------------------------------------------------------- total drift: -0.088362 -0.000000 0.076619 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2268809350 eV energy without entropy= -648.2268809350 energy(sigma->0) = -648.22688094 d Force = 0.1321040E-02[-0.323E-03, 0.296E-02] d Energy = 0.1350325E-02-0.293E-04 d Force = 0.1369797E+01[ 0.138E+01, 0.136E+01] d Ewald = 0.1369801E+01-0.442E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.9446416E-03 (-0.2161044E-01) number of electron 480.0000017 magnetization augmentation part 17.4886626 magnetization free energy = -0.640550961901E+03 energy without entropy= -0.640550961901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4756282E-03 (-0.5498625E-03) number of electron 480.0000017 magnetization augmentation part 17.4883033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8574 0.8574 free energy = -0.640551437529E+03 energy without entropy= -0.640551437529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1527055E-04 (-0.9136197E-05) number of electron 480.0000017 magnetization augmentation part 17.4883033 magnetization free energy = -0.640551422259E+03 energy without entropy= -0.640551422259E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0822 2 -40.0822 3 -39.5698 4 -39.5698 5 -39.0584 6 -39.0584 7 -43.0375 8 -43.0375 9 -43.6524 10 -43.6524 11 -42.7374 12 -42.7374 13 -97.7070 14 -97.7070 15 -97.7547 16 -97.7547 17 -96.5829 18 -96.5829 19 -97.5789 20 -97.5789 21 -96.8459 22 -96.8459 23 -97.4477 24 -97.4477 25 -96.6742 26 -96.6742 27 -97.9105 28 -97.9105 29 -97.8151 30 -97.8151 31 -79.7175 32 -79.7175 33 -79.2154 34 -79.2154 35 -79.1357 36 -79.1357 37 -78.8846 38 -78.8846 39 -79.6753 40 -79.6753 41 -78.4167 42 -78.4167 43 -79.7051 44 -79.7051 45 -79.1579 46 -79.1579 47 -79.5100 48 -79.5100 49 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0.031 0.001 -0.000 0.001 0.002 0.001 -0.000 0.002 0.002 0.011 -0.112 0.000 -0.010 0.099 0.003 -0.000 -0.001 0.001 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1228170 Edisp (eV): -7.67677 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 95434.12546 96362.66202************ 0.00000 0.00000 141.75080 Hartree102930.41871103165.22461-95855.95960 0.00000 -0.00000 89.89714 E(xc) -2037.88538 -2033.30144 -2041.59147 0.00000 0.00000 0.46660 Local ************************196241.33437 -0.00000 0.00000 -224.72796 n-local 79.80668 82.88789 76.95742 0.00000 0.00000 -0.37550 augment -43.45509 -55.97419 -34.16854 0.00000 0.00000 -0.32908 Kinetic 8296.91844 8088.50784 8465.51500 -0.00000 -0.00000 -7.78546 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.58190 -8.81827 -8.18873 0.00000 0.00000 0.04918 ------------------------------------------------------------------------------------- Total -10.64071 -13.49917 -2.54077 0.00000 0.00000 -1.05427 in kB -4.25913 -5.40328 -1.01699 0.00000 0.00000 -0.42199 external pressure = -3.56 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 4002.77 direct lattice vectors reciprocal lattice vectors 16.119000000 0.000000000 0.000000000 0.062038588 0.000000000 0.000000000 0.000000000 9.551000000 0.000000000 0.000000000 0.104701078 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 16.119000000 9.551000000 26.000000000 0.062038588 0.104701078 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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2.22957 4.09743 -0.002389 -0.000808 -0.013138 12.10361 7.32143 4.09743 -0.002389 0.000808 -0.013138 1.23538 7.01221 6.46803 -0.003889 0.004585 0.022896 9.29488 2.53879 6.46803 -0.003889 -0.004585 0.022896 1.42039 7.24563 10.70057 -0.005418 0.010160 0.010052 9.47989 2.30537 10.70057 -0.005418 -0.010160 0.010052 4.05837 2.35622 8.50823 -0.018681 -0.074948 0.028327 12.11787 7.19478 8.50823 -0.018681 0.074948 0.028327 6.79848 7.22375 5.13137 -0.019156 0.021908 0.013207 14.85798 2.32725 5.13137 -0.019156 -0.021908 0.013207 6.79716 7.24806 12.12280 0.001116 0.023937 0.003438 14.85666 2.30294 12.12280 0.001116 -0.023937 0.003438 11.91125 2.35954 8.40219 0.004886 -0.009688 -0.004368 3.85175 7.19146 8.40219 0.004886 0.009688 -0.004368 2.43334 9.20314 4.60629 0.020485 0.005738 -0.005134 10.49284 0.34786 4.60629 0.020485 -0.005738 -0.005134 2.84785 5.06264 12.25096 0.000407 -0.001747 0.006525 10.90735 4.48836 12.25096 0.000407 0.001747 0.006525 2.65438 4.80003 4.75282 -0.000378 -0.009157 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7.01991 0.40388 4.25810 0.008435 0.007317 0.012524 15.07941 9.14712 4.25810 0.008435 -0.007317 0.012524 5.45932 6.54714 9.82045 0.005606 -0.006602 -0.006822 13.51882 3.00386 9.82045 0.005606 0.006602 -0.006822 5.38508 7.98668 7.26168 0.003571 -0.008522 0.017570 13.44458 1.56432 7.26168 0.003571 0.008522 0.017570 6.83945 5.74054 9.83722 -0.006470 0.012626 -0.005286 14.89895 3.81046 9.83722 -0.006470 -0.012626 -0.005286 6.78417 8.77867 7.29322 0.022919 0.003688 0.026043 14.84367 0.77233 7.29322 0.022919 -0.003688 0.026043 9.32615 6.05855 11.94076 -0.004225 0.002713 0.001264 1.26665 3.49245 11.94076 -0.004225 -0.002713 0.001264 9.20639 8.41473 5.42354 -0.002958 -0.018581 0.003649 1.14689 1.13627 5.42354 -0.002958 0.018581 0.003649 9.17630 7.36158 6.60819 0.029148 -0.012623 0.004050 1.11680 2.18942 6.60819 0.029148 0.012623 0.004050 9.44181 7.62036 11.79482 -0.028525 -0.010155 0.006405 1.38231 1.93064 11.79482 -0.028525 0.010155 0.006405 7.09750 5.25242 7.03689 -0.000502 0.018441 0.011766 15.15700 4.29858 7.03689 -0.000502 -0.018441 0.011766 7.18354 9.12958 10.22799 -0.008368 0.007941 0.019801 15.24304 0.42142 10.22799 -0.008368 -0.007941 0.019801 6.58969 4.61676 5.69355 0.007911 0.017217 0.012154 14.64919 4.93424 5.69355 0.007911 -0.017217 0.012154 6.67215 0.42809 11.45312 -0.001621 -0.008290 -0.003300 14.73165 9.12291 11.45312 -0.001621 0.008290 -0.003300 ----------------------------------------------------------------------------------- total drift: -0.106311 -0.000000 0.133384 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2281914585 eV energy without entropy= -648.2281914585 energy(sigma->0) = -648.22819146 d Force = 0.1263982E-02[ 0.110E-02, 0.143E-02] d Energy = 0.1310523E-02-0.465E-04 d Force =-0.2756834E+00[-0.273E+00,-0.278E+00] d Ewald =-0.2756830E+00-0.422E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001311 1 .order -0.001264 -0.001430 -0.001098 (g-gl).g = 0.742E-02 g.g = 0.669E-02 gl.gl = 0.145E-01 g(Force) = 0.669E-02 g(Stress)= 0.000E+00 ortho =-0.106E-02 gamma = 0.51229 trial = 0.23289 opt step = 0.93155 (harmonic = 1.00252) maximal distance =0.00614010 next E = -648.229959 (d E = -0.00308) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2337879E-02 (-0.1922240E+00) number of electron 480.0000014 magnetization augmentation part 17.4913054 magnetization free energy = -0.640549099650E+03 energy without entropy= -0.640549099650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4186639E-02 (-0.4706665E-02) number of electron 480.0000014 magnetization augmentation part 17.4906871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8149 0.8149 free energy = -0.640553286289E+03 energy without entropy= -0.640553286289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1809714E-03 (-0.7879196E-04) number of electron 480.0000014 magnetization augmentation part 17.4905095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 1.0443 1.9626 free energy = -0.640553105317E+03 energy without entropy= -0.640553105317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.5835176E-04 (-0.7925653E-04) number of electron 480.0000014 magnetization augmentation part 17.4905095 magnetization free energy = -0.640553046966E+03 energy without entropy= -0.640553046966E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 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-.549E-03 -.835E-03 0.812E+01 -.694E+02 -.117E+03 -.867E+01 0.765E+02 0.120E+03 0.548E+00 -.705E+01 -.284E+01 0.140E-03 -.324E-03 0.777E-03 0.812E+01 0.694E+02 -.117E+03 -.867E+01 -.765E+02 0.120E+03 0.548E+00 0.705E+01 -.284E+01 0.140E-03 0.324E-03 0.777E-03 ----------------------------------------------------------------------------------------------- -.325E+02 -.372E-10 -.114E+03 0.208E-12 -.426E-13 0.277E-11 0.322E+02 0.000E+00 0.115E+03 0.110E+00 -.119E-11 -.189E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.04497 2.22927 4.09266 -0.000771 -0.002770 -0.011486 12.10447 7.32173 4.09266 -0.000771 0.002770 -0.011486 1.23998 7.01196 6.46860 -0.010984 0.003923 0.023901 9.29948 2.53904 6.46860 -0.010984 -0.003923 0.023901 1.42029 7.24479 10.70154 -0.004573 0.016001 0.010288 9.47979 2.30621 10.70154 -0.004573 -0.016001 0.010288 4.05689 2.35636 8.50705 -0.014806 -0.077379 0.030649 12.11639 7.19464 8.50705 -0.014806 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----------------------------------------------------------------------------------- total drift: -0.191673 -0.000000 0.109964 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2294019915 eV energy without entropy= -648.2294019915 energy(sigma->0) = -648.22940199 d Force = 0.9077489E-03[-0.148E-02, 0.329E-02] d Energy = 0.1210533E-02-0.303E-03 d Force =-0.7987274E+00[-0.777E+00,-0.820E+00] d Ewald =-0.7987378E+00 0.105E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.4906421E-03 (-0.1840599E-01) number of electron 480.0000015 magnetization augmentation part 17.4900377 magnetization free energy = -0.640552614675E+03 energy without entropy= -0.640552614675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4101601E-03 (-0.4448178E-03) number of electron 480.0000015 magnetization augmentation part 17.4901127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7251 0.7251 free energy = -0.640553024835E+03 energy without entropy= -0.640553024835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 0.2087912E-04 (-0.6315868E-05) number of electron 480.0000015 magnetization augmentation part 17.4901127 magnetization free energy = -0.640553003956E+03 energy without entropy= -0.640553003956E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0868 2 -40.0868 3 -39.5662 4 -39.5662 5 -39.0528 6 -39.0528 7 -43.0274 8 -43.0274 9 -43.6559 10 -43.6559 11 -42.7387 12 -42.7387 13 -97.7059 14 -97.7059 15 -97.7522 16 -97.7522 17 -96.5812 18 -96.5812 19 -97.5812 20 -97.5812 21 -96.8395 22 -96.8395 23 -97.4439 24 -97.4439 25 -96.6667 26 -96.6667 27 -97.9056 28 -97.9056 29 -97.8109 30 -97.8109 31 -79.7170 32 -79.7170 33 -79.2075 34 -79.2075 35 -79.1293 36 -79.1293 37 -78.8763 38 -78.8763 39 -79.6715 40 -79.6715 41 -78.4096 42 -78.4096 43 -79.7108 44 -79.7108 45 -79.1597 46 -79.1597 47 -79.5126 48 -79.5126 49 -78.7153 50 -78.7153 51 -80.1903 52 -80.1903 53 -78.8934 54 -78.8934 55 -79.7927 56 -79.7927 57 -78.8717 58 -78.8717 59 -79.4826 60 -79.4826 61 -78.6453 62 -78.6453 63 -79.3626 64 -79.3626 65 -78.6369 66 -78.6369 67 -42.9151 68 -42.9151 69 -42.9935 70 -42.9935 71 -42.7647 72 -42.7647 73 -42.7365 74 -42.7365 75 -42.5153 76 -42.5153 77 -42.0174 78 -42.0174 79 -42.6861 80 -42.6861 81 -42.4843 82 -42.4843 83 -41.5131 84 -41.5131 85 -43.1067 86 -43.1067 87 -41.6744 88 -41.6744 89 -43.2019 90 -43.2019 91 -42.6210 92 -42.6210 93 -43.1285 94 -43.1285 95 -43.2737 96 -43.2737 97 -43.0202 98 -43.0202 99 -42.7733 100 -42.7733 101 -42.2035 102 -42.2035 103 -41.9470 104 -41.9470 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0.013267 -0.015367 1.14771 1.13592 5.42506 0.008350 -0.013267 -0.015367 9.17700 7.36287 6.60889 0.013535 -0.010488 -0.017604 1.11750 2.18813 6.60889 0.013535 0.010488 -0.017604 9.44168 7.62032 11.79481 -0.010132 0.010803 0.010313 1.38218 1.93068 11.79481 -0.010132 -0.010803 0.010313 7.09790 5.25236 7.03879 -0.001294 0.015045 0.008976 15.15740 4.29864 7.03879 -0.001294 -0.015045 0.008976 7.18282 9.13040 10.22728 -0.009257 0.011610 0.025230 15.24232 0.42060 10.22728 -0.009257 -0.011610 0.025230 6.59006 4.61858 5.69393 0.009606 0.009935 0.017052 14.64956 4.93242 5.69393 0.009606 -0.009935 0.017052 6.67079 0.42786 11.45267 -0.001280 0.031124 0.008375 14.73029 9.12314 11.45267 -0.001280 -0.031124 0.008375 ----------------------------------------------------------------------------------- total drift: -0.166817 -0.000000 0.097083 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2294866908 eV energy without entropy= -648.2294866908 energy(sigma->0) = -648.22948669 d Force = 0.1624084E-03[-0.133E-03, 0.458E-03] d Energy = 0.8469932E-04 0.777E-04 d Force = 0.2428769E+00[ 0.245E+00, 0.241E+00] d Ewald = 0.2428783E+00-0.136E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1237941E-02 (-0.2258244E-01) number of electron 480.0000013 magnetization augmentation part 17.4897180 magnetization free energy = -0.640554262776E+03 energy without entropy= -0.640554262776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5341497E-03 (-0.5779441E-03) number of electron 480.0000013 magnetization augmentation part 17.4895624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7708 0.7708 free energy = -0.640554796926E+03 energy without entropy= -0.640554796926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.2583223E-04 (-0.7966525E-05) number of electron 480.0000013 magnetization augmentation part 17.4895624 magnetization free energy = -0.640554771094E+03 energy without entropy= -0.640554771094E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0869 2 -40.0869 3 -39.5658 4 -39.5658 5 -39.0525 6 -39.0525 7 -43.0275 8 -43.0275 9 -43.6550 10 -43.6550 11 -42.7380 12 -42.7380 13 -97.7059 14 -97.7059 15 -97.7521 16 -97.7521 17 -96.5797 18 -96.5797 19 -97.5815 20 -97.5815 21 -96.8397 22 -96.8397 23 -97.4412 24 -97.4412 25 -96.6670 26 -96.6670 27 -97.9059 28 -97.9059 29 -97.8116 30 -97.8116 31 -79.7174 32 -79.7174 33 -79.2077 34 -79.2077 35 -79.1246 36 -79.1246 37 -78.8779 38 -78.8779 39 -79.6715 40 -79.6715 41 -78.4100 42 -78.4100 43 -79.7099 44 -79.7099 45 -79.1613 46 -79.1613 47 -79.5132 48 -79.5132 49 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130 -41.9722 131 -42.7191 132 -42.7191 133 -42.3312 134 -42.3312 135 -42.8192 136 -42.8192 137 -41.9285 138 -41.9285 E-fermi : -3.8351 XC(G=0): -3.6640 alpha+bet : -2.6498 Fermi energy: -3.8351163432 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8073 2.00000 2 -32.8073 2.00000 3 -32.2830 2.00000 4 -32.2830 2.00000 5 -31.7711 2.00000 6 -31.7711 2.00000 7 -24.8264 2.00000 8 -24.8258 2.00000 9 -24.4990 2.00000 10 -24.4677 2.00000 11 -24.4362 2.00000 12 -24.3944 2.00000 13 -24.3516 2.00000 14 -24.3487 2.00000 15 -24.2058 2.00000 16 -24.1922 2.00000 17 -24.0866 2.00000 18 -24.0853 2.00000 19 -23.9798 2.00000 20 -23.9719 2.00000 21 -23.9434 2.00000 22 -23.9357 2.00000 23 -23.8697 2.00000 24 -23.8680 2.00000 25 -23.8527 2.00000 26 -23.8525 2.00000 27 -23.7206 2.00000 28 -23.7206 2.00000 29 -23.5885 2.00000 30 -23.5882 2.00000 31 -23.4762 2.00000 32 -23.4762 2.00000 33 -23.4464 2.00000 34 -23.4462 2.00000 35 -23.2664 2.00000 36 -23.2661 2.00000 37 -23.2282 2.00000 38 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0.00000 290 3.4795 0.00000 291 3.5403 0.00000 292 3.6242 0.00000 293 3.6450 0.00000 294 3.6825 0.00000 295 3.6859 0.00000 296 3.7361 0.00000 297 3.7419 0.00000 298 3.7706 0.00000 299 3.8151 0.00000 300 3.8262 0.00000 301 3.8404 0.00000 302 3.8718 0.00000 303 3.8816 0.00000 304 3.8846 0.00000 305 3.9514 0.00000 306 3.9923 0.00000 307 4.0003 0.00000 308 4.0522 0.00000 309 4.0669 0.00000 310 4.0913 0.00000 311 4.1099 0.00000 312 4.1407 0.00000 313 4.1874 0.00000 314 4.2280 0.00000 315 4.2445 0.00000 316 4.2662 0.00000 317 4.2910 0.00000 318 4.3050 0.00000 319 4.3424 0.00000 320 4.3681 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.8073 2.00000 2 -32.8073 2.00000 3 -32.2830 2.00000 4 -32.2830 2.00000 5 -31.7711 2.00000 6 -31.7711 2.00000 7 -24.8262 2.00000 8 -24.8257 2.00000 9 -24.4972 2.00000 10 -24.4667 2.00000 11 -24.4382 2.00000 12 -24.3947 2.00000 13 -24.3508 2.00000 14 -24.3503 2.00000 15 -24.2075 2.00000 16 -24.1929 2.00000 17 -24.0856 2.00000 18 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15.15757 4.29854 7.03974 -0.004368 -0.014825 0.001136 7.18241 9.13087 10.22716 -0.002049 0.011941 0.012669 15.24191 0.42013 10.22716 -0.002049 -0.011941 0.012669 6.59030 4.61950 5.69425 0.009926 0.001818 0.014408 14.64980 4.93150 5.69425 0.009926 -0.001818 0.014408 6.67016 0.42801 11.45254 0.000245 0.022596 0.004604 14.72966 9.12299 11.45254 0.000245 -0.022596 0.004604 ----------------------------------------------------------------------------------- total drift: -0.180619 -0.000000 0.114079 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2310424412 eV energy without entropy= -648.2310424412 energy(sigma->0) = -648.23104244 d Force = 0.1567646E-02[ 0.142E-02, 0.171E-02] d Energy = 0.1555750E-02 0.119E-04 d Force =-0.5033592E+00[-0.500E+00,-0.506E+00] d Ewald =-0.5033600E+00 0.743E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001556 1 .order -0.001568 -0.001711 -0.001424 (g-gl).g = 0.872E-02 g.g = 0.929E-02 gl.gl = 0.669E-02 g(Force) = 0.929E-02 g(Stress)= 0.000E+00 ortho = 0.615E-03 gamma = 1.30491 trial = 0.16957 opt step = 0.67827 (harmonic = 1.01037) maximal distance =0.00672896 next E = -648.234585 (d E = -0.00510) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.7442822E-03 (-0.1970804E+00) number of electron 480.0000008 magnetization augmentation part 17.4891748 magnetization free energy = -0.640554052644E+03 energy without entropy= -0.640554052644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4257524E-02 (-0.4711666E-02) number of electron 480.0000008 magnetization augmentation part 17.4887957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8146 0.8146 free energy = -0.640558310168E+03 energy without entropy= -0.640558310168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1778659E-03 (-0.7547764E-04) number of electron 480.0000008 magnetization augmentation part 17.4888639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5431 1.0253 2.0609 free energy = -0.640558132302E+03 energy without entropy= -0.640558132302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4771583E-04 (-0.8757658E-04) number of electron 480.0000008 magnetization augmentation part 17.4888639 magnetization free energy = -0.640558084586E+03 energy without entropy= -0.640558084586E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 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10.83481 -0.031966 -0.023797 -0.001784 3.78594 3.94664 10.83481 -0.031966 0.023797 -0.001784 11.49317 8.98882 6.33776 -0.019519 0.008428 -0.016400 3.43367 0.56218 6.33776 -0.019519 -0.008428 -0.016400 5.08457 3.04553 10.81509 -0.010506 0.002971 -0.021156 13.14407 6.50547 10.81509 -0.010506 -0.002971 -0.021156 4.93867 0.51067 6.70832 0.000945 0.025773 0.004027 12.99817 9.04033 6.70832 0.000945 -0.025773 0.004027 0.42529 0.83416 13.51261 0.006826 0.004017 -0.006745 8.48479 8.71684 13.51261 0.006826 -0.004017 -0.006745 0.58127 3.77698 4.00889 0.025890 -0.012331 0.005019 8.64077 5.77402 4.00889 0.025890 0.012331 0.005019 7.33818 5.14020 3.49407 -0.001173 -0.031882 -0.014515 15.39768 4.41080 3.49407 -0.001173 0.031882 -0.014515 7.09594 9.29184 13.88889 -0.020924 0.013056 -0.000619 15.15544 0.25916 13.88889 -0.020924 -0.013056 -0.000619 12.33689 3.32454 4.53435 0.011629 0.018207 -0.004743 4.27739 6.22646 4.53435 0.011629 -0.018207 -0.004743 12.28818 1.27122 12.64731 0.006205 0.027582 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0.019303 0.012999 -0.017922 6.78442 8.78244 7.30286 -0.010915 -0.014025 -0.011620 14.84392 0.76856 7.30286 -0.010915 0.014025 -0.011620 9.32559 6.05977 11.94080 0.011751 -0.014253 0.006269 1.26609 3.49123 11.94080 0.011751 0.014253 0.006269 9.20899 8.41615 5.42733 0.014050 0.042611 -0.037692 1.14949 1.13485 5.42733 0.014050 -0.042611 -0.037692 9.17874 7.36491 6.60960 -0.003311 -0.014000 -0.033497 1.11924 2.18609 6.60960 -0.003311 0.014000 -0.033497 9.44111 7.62059 11.79511 0.014954 0.035410 0.014504 1.38161 1.93041 11.79511 0.014954 -0.035410 0.014504 7.09859 5.25275 7.04259 -0.014598 0.014380 -0.018526 15.15809 4.29825 7.04259 -0.014598 -0.014380 -0.018526 7.18119 9.13229 10.22681 0.018917 0.013823 -0.026425 15.24069 0.41871 10.22681 0.018917 -0.013823 -0.026425 6.59105 4.62226 5.69518 0.009947 -0.020992 0.008749 14.65055 4.92874 5.69518 0.009947 0.020992 0.008749 6.66827 0.42847 11.45213 0.002410 -0.001640 -0.005854 14.72777 9.12253 11.45213 0.002410 0.001640 -0.005854 ----------------------------------------------------------------------------------- total drift: -0.052765 -0.000000 0.098730 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2337275383 eV energy without entropy= -648.2337275383 energy(sigma->0) = -648.23372754 d Force = 0.2273969E-02[ 0.276E-03, 0.427E-02] d Energy = 0.2685097E-02-0.411E-03 d Force =-0.1475354E+01[-0.145E+01,-0.150E+01] d Ewald =-0.1475347E+01-0.653E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1266127E-02 (-0.4026266E-01) number of electron 480.0000004 magnetization augmentation part 17.4888592 magnetization free energy = -0.640559398429E+03 energy without entropy= -0.640559398429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.8914024E-03 (-0.1018538E-02) number of electron 480.0000004 magnetization augmentation part 17.4883916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8534 0.8534 free energy = -0.640560289831E+03 energy without entropy= -0.640560289831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.2935331E-04 (-0.1723706E-04) number of electron 480.0000004 magnetization augmentation part 17.4883916 magnetization free energy = -0.640560260478E+03 energy without entropy= -0.640560260478E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.0891 2 -40.0891 3 -39.5617 4 -39.5617 5 -39.0503 6 -39.0503 7 -43.0242 8 -43.0242 9 -43.6509 10 -43.6509 11 -42.7370 12 -42.7370 13 -97.7034 14 -97.7034 15 -97.7508 16 -97.7508 17 -96.5752 18 -96.5752 19 -97.5788 20 -97.5788 21 -96.8407 22 -96.8407 23 -97.4300 24 -97.4300 25 -96.6702 26 -96.6702 27 -97.9060 28 -97.9060 29 -97.8104 30 -97.8104 31 -79.7166 32 -79.7166 33 -79.2079 34 -79.2079 35 -79.1075 36 -79.1075 37 -78.8868 38 -78.8868 39 -79.6698 40 -79.6698 41 -78.4078 42 -78.4078 43 -79.7046 44 -79.7046 45 -79.1685 46 -79.1685 47 -79.5140 48 -79.5140 49 -78.7140 50 -78.7140 51 -80.1796 52 -80.1796 53 -78.8871 54 -78.8871 55 -79.7842 56 -79.7842 57 -78.8660 58 -78.8660 59 -79.4828 60 -79.4828 61 -78.6449 62 -78.6449 63 -79.3517 64 -79.3517 65 -78.6436 66 -78.6436 67 -42.9031 68 -42.9031 69 -42.9887 70 -42.9887 71 -42.7753 72 -42.7753 73 -42.7444 74 -42.7444 75 -42.5067 76 -42.5067 77 -42.0278 78 -42.0278 79 -42.6697 80 -42.6697 81 -42.4994 82 -42.4994 83 -41.5341 84 -41.5341 85 -43.1046 86 -43.1046 87 -41.6571 88 -41.6571 89 -43.1986 90 -43.1986 91 -42.6163 92 -42.6163 93 -43.1034 94 -43.1034 95 -43.2787 96 -43.2787 97 -43.0410 98 -43.0410 99 -42.7767 100 -42.7767 101 -42.2048 102 -42.2048 103 -41.9419 104 -41.9419 105 -43.0404 106 -43.0404 107 -42.8183 108 -42.8183 109 -44.0615 110 -44.0615 111 -42.0662 112 -42.0662 113 -43.5190 114 -43.5190 115 -42.4455 116 -42.4455 117 -42.8362 118 -42.8362 119 -42.4120 120 -42.4120 121 -42.9840 122 -42.9840 123 -42.0100 124 -42.0100 125 -42.9088 126 -42.9088 127 -42.8761 128 -42.8761 129 -41.9698 130 -41.9698 131 -42.7066 132 -42.7066 133 -42.3383 134 -42.3383 135 -42.8128 136 -42.8128 137 -41.9255 138 -41.9255 E-fermi : -3.8358 XC(G=0): -3.6658 alpha+bet : -2.6498 Fermi energy: -3.8358462434 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8092 2.00000 2 -32.8092 2.00000 3 -32.2790 2.00000 4 -32.2790 2.00000 5 -31.7690 2.00000 6 -31.7690 2.00000 7 -24.8097 2.00000 8 -24.8091 2.00000 9 -24.4939 2.00000 10 -24.4629 2.00000 11 -24.4306 2.00000 12 -24.3872 2.00000 13 -24.3434 2.00000 14 -24.3424 2.00000 15 -24.2009 2.00000 16 -24.1876 2.00000 17 -24.0864 2.00000 18 -24.0850 2.00000 19 -23.9788 2.00000 20 -23.9724 2.00000 21 -23.9350 2.00000 22 -23.9288 2.00000 23 -23.8729 2.00000 24 -23.8713 2.00000 25 -23.8617 2.00000 26 -23.8615 2.00000 27 -23.7056 2.00000 28 -23.7055 2.00000 29 -23.5822 2.00000 30 -23.5819 2.00000 31 -23.4706 2.00000 32 -23.4706 2.00000 33 -23.4579 2.00000 34 -23.4577 2.00000 35 -23.2668 2.00000 36 -23.2665 2.00000 37 -23.2284 2.00000 38 -23.2259 2.00000 39 -23.1846 2.00000 40 -23.1826 2.00000 41 -22.9302 2.00000 42 -22.9300 2.00000 43 -17.5380 2.00000 44 -17.5348 2.00000 45 -17.4350 2.00000 46 -17.4288 2.00000 47 -17.3639 2.00000 48 -17.3639 2.00000 49 -17.2864 2.00000 50 -17.2781 2.00000 51 -17.2185 2.00000 52 -17.2150 2.00000 53 -17.0230 2.00000 54 -17.0136 2.00000 55 -16.4025 2.00000 56 -16.4024 2.00000 57 -16.3471 2.00000 58 -16.3469 2.00000 59 -16.2547 2.00000 60 -16.2500 2.00000 61 -16.2170 2.00000 62 -16.2158 2.00000 63 -16.1814 2.00000 64 -16.1765 2.00000 65 -16.1663 2.00000 66 -16.1634 2.00000 67 -15.7575 2.00000 68 -15.7531 2.00000 69 -15.7408 2.00000 70 -15.7397 2.00000 71 -15.7138 2.00000 72 -15.7088 2.00000 73 -15.2488 2.00000 74 -15.2484 2.00000 75 -15.2179 2.00000 76 -15.2167 2.00000 77 -15.1874 2.00000 78 -15.1855 2.00000 79 -12.5633 2.00000 80 -12.5633 2.00000 81 -12.2113 2.00000 82 -12.1808 2.00000 83 -12.1413 2.00000 84 -12.0963 2.00000 85 -12.0904 2.00000 86 -12.0581 2.00000 87 -12.0414 2.00000 88 -12.0344 2.00000 89 -12.0038 2.00000 90 -11.9974 2.00000 91 -11.8530 2.00000 92 -11.7740 2.00000 93 -11.6921 2.00000 94 -11.6918 2.00000 95 -11.6580 2.00000 96 -11.6431 2.00000 97 -11.6371 2.00000 98 -11.6117 2.00000 99 -11.5490 2.00000 100 -11.5336 2.00000 101 -11.5277 2.00000 102 -11.5208 2.00000 103 -11.3654 2.00000 104 -11.3638 2.00000 105 -11.3409 2.00000 106 -11.3351 2.00000 107 -11.1735 2.00000 108 -11.1544 2.00000 109 -11.0612 2.00000 110 -10.9311 2.00000 111 -10.9086 2.00000 112 -10.7945 2.00000 113 -10.7354 2.00000 114 -10.7352 2.00000 115 -10.3128 2.00000 116 -10.2793 2.00000 117 -10.0737 2.00000 118 -10.0148 2.00000 119 -9.5023 2.00000 120 -9.4661 2.00000 121 -9.4425 2.00000 122 -9.4072 2.00000 123 -9.2944 2.00000 124 -9.2376 2.00000 125 -9.1303 2.00000 126 -9.1229 2.00000 127 -9.1162 2.00000 128 -9.0156 2.00000 129 -8.9700 2.00000 130 -8.9164 2.00000 131 -8.8988 2.00000 132 -8.8742 2.00000 133 -8.8382 2.00000 134 -8.8348 2.00000 135 -8.8099 2.00000 136 -8.8046 2.00000 137 -8.6185 2.00000 138 -8.5976 2.00000 139 -8.5554 2.00000 140 -8.4728 2.00000 141 -8.4067 2.00000 142 -8.4003 2.00000 143 -8.3082 2.00000 144 -8.1998 2.00000 145 -8.1526 2.00000 146 -8.1473 2.00000 147 -8.0610 2.00000 148 -8.0504 2.00000 149 -8.0096 2.00000 150 -7.9081 2.00000 151 -7.2498 2.00000 152 -7.2353 2.00000 153 -7.1097 2.00000 154 -7.1068 2.00000 155 -6.9751 2.00000 156 -6.9667 2.00000 157 -6.8121 2.00000 158 -6.7860 2.00000 159 -6.7455 2.00000 160 -6.7247 2.00000 161 -6.5106 2.00000 162 -6.4872 2.00000 163 -6.4372 2.00000 164 -6.4114 2.00000 165 -6.3616 2.00000 166 -6.3455 2.00000 167 -6.3166 2.00000 168 -6.2993 2.00000 169 -6.2373 2.00000 170 -6.1997 2.00000 171 -6.0866 2.00000 172 -6.0812 2.00000 173 -6.0073 2.00000 174 -5.9214 2.00000 175 -5.8836 2.00000 176 -5.8608 2.00000 177 -5.8440 2.00000 178 -5.8260 2.00000 179 -5.8062 2.00000 180 -5.7105 2.00000 181 -5.6895 2.00000 182 -5.6819 2.00000 183 -5.6775 2.00000 184 -5.6556 2.00000 185 -5.6491 2.00000 186 -5.6346 2.00000 187 -5.6119 2.00000 188 -5.6107 2.00000 189 -5.5839 2.00000 190 -5.5598 2.00000 191 -5.5558 2.00000 192 -5.5392 2.00000 193 -5.5337 2.00000 194 -5.5105 2.00000 195 -5.4861 2.00000 196 -5.4769 2.00000 197 -5.4749 2.00000 198 -5.4410 2.00000 199 -5.4353 2.00000 200 -5.4223 2.00000 201 -5.4078 2.00000 202 -5.4011 2.00000 203 -5.3906 2.00000 204 -5.3896 2.00000 205 -5.3775 2.00000 206 -5.3755 2.00000 207 -5.3632 2.00000 208 -5.3446 2.00000 209 -5.3191 2.00000 210 -5.3094 2.00000 211 -5.2827 2.00000 212 -5.2678 2.00000 213 -5.2626 2.00000 214 -5.2500 2.00000 215 -5.2241 2.00000 216 -5.2145 2.00000 217 -5.1888 2.00000 218 -5.1881 2.00000 219 -5.1707 2.00000 220 -5.1380 2.00000 221 -5.0354 2.00000 222 -5.0051 2.00000 223 -4.7598 2.00000 224 -4.7233 2.00000 225 -4.6176 2.00000 226 -4.5977 2.00000 227 -4.5564 2.00000 228 -4.5489 2.00000 229 -4.4934 2.00000 230 -4.4660 2.00000 231 -4.4481 2.00000 232 -4.4297 2.00000 233 -4.3793 2.00000 234 -4.3557 2.00000 235 -4.2969 2.00000 236 -4.2862 2.00000 237 -4.2458 2.00000 238 -4.2029 2.00000 239 -4.1905 2.00000 240 -4.1809 2.00000 241 -0.1157 0.00000 242 0.5301 0.00000 243 0.7047 0.00000 244 0.8411 0.00000 245 1.2969 0.00000 246 1.3711 0.00000 247 1.5892 0.00000 248 1.6283 0.00000 249 1.7173 0.00000 250 1.7884 0.00000 251 2.0337 0.00000 252 2.0918 0.00000 253 2.1379 0.00000 254 2.2291 0.00000 255 2.3090 0.00000 256 2.3216 0.00000 257 2.3450 0.00000 258 2.3811 0.00000 259 2.3994 0.00000 260 2.5386 0.00000 261 2.5411 0.00000 262 2.5659 0.00000 263 2.6277 0.00000 264 2.6332 0.00000 265 2.7102 0.00000 266 2.7244 0.00000 267 2.7772 0.00000 268 2.8503 0.00000 269 2.8550 0.00000 270 2.9503 0.00000 271 2.9712 0.00000 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----------------------------------------------------------------------------------------------- -.325E+02 -.193E-09 -.113E+03 -.888E-13 -.568E-13 0.200E-11 0.324E+02 0.000E+00 0.113E+03 0.869E-02 0.208E-10 -.247E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.04611 2.22875 4.08570 0.003264 0.001794 -0.001946 12.10561 7.32225 4.08570 0.003264 -0.001794 -0.001946 1.24568 7.01183 6.47059 -0.013227 0.002448 0.017127 9.30518 2.53917 6.47059 -0.013227 -0.002448 0.017127 1.41993 7.24440 10.70338 -0.002259 0.015732 0.006125 9.47943 2.30660 10.70338 -0.002259 -0.015732 0.006125 4.05409 2.35280 8.50702 -0.003651 -0.019597 0.010083 12.11359 7.19820 8.50702 -0.003651 0.019597 0.010083 6.79920 7.22857 5.13904 -0.014345 0.006215 0.022980 14.85870 2.32243 5.13904 -0.014345 -0.006215 0.022980 6.79624 7.25118 12.12235 -0.001849 -0.003782 -0.008486 14.85574 2.29982 12.12235 -0.001849 0.003782 -0.008486 11.90974 2.35730 8.40620 0.007225 -0.007616 -0.001956 3.85024 7.19370 8.40620 0.007225 0.007616 -0.001956 2.44437 9.19986 4.60394 0.017154 0.012426 -0.004436 10.50387 0.35114 4.60394 0.017154 -0.012426 -0.004436 2.85027 5.06126 12.25141 -0.003173 0.002398 0.010968 10.90977 4.48974 12.25141 -0.003173 -0.002398 0.010968 2.65458 4.79909 4.74725 -0.001245 -0.007405 -0.019285 10.71408 4.75191 4.74725 -0.001245 0.007405 -0.019285 2.48212 0.18884 12.29480 -0.000017 -0.008171 -0.014055 10.54162 9.36216 12.29480 -0.000017 0.008171 -0.014055 6.95835 2.84160 4.37619 -0.016615 -0.012665 -0.007499 15.01785 6.70940 4.37619 -0.016615 0.012665 -0.007499 6.70006 2.45227 12.04464 -0.013190 0.003511 -0.012026 14.75956 7.09873 12.04464 -0.013190 -0.003511 -0.012026 0.24890 9.40315 8.45536 -0.012395 -0.025338 -0.005846 8.30840 0.14785 8.45536 -0.012395 0.025338 -0.005846 0.20168 4.95781 8.65918 -0.009962 0.000538 0.000210 8.26118 4.59319 8.65918 -0.009962 -0.000538 0.000210 1.92972 2.40364 8.21573 -0.029310 0.011696 0.017456 9.98922 7.14736 8.21573 -0.029310 -0.011696 0.017456 6.12069 2.29273 8.29153 -0.007431 0.025619 -0.014327 14.18019 7.25827 8.29153 -0.007431 -0.025619 -0.014327 4.00800 4.12924 7.46264 -0.013474 -0.008465 0.002253 12.06750 5.42176 7.46264 -0.013474 0.008465 0.002253 3.87131 0.61478 9.56950 -0.031090 0.003358 -0.008220 11.93081 8.93622 9.56950 -0.031090 -0.003358 -0.008220 4.15631 1.11280 6.73255 -0.007871 -0.000930 -0.005586 12.21581 8.43820 6.73255 -0.007871 0.000930 -0.005586 4.34122 3.37111 10.23489 0.036371 -0.010633 -0.006845 12.40072 6.17989 10.23489 0.036371 0.010633 -0.006845 7.75331 6.01759 3.65263 0.003306 0.018563 0.030895 15.81281 3.53341 3.65263 0.003306 -0.018563 0.030895 7.55949 8.45109 13.72435 0.024881 0.007582 0.019149 15.61899 1.09991 13.72435 0.024881 -0.007582 0.019149 4.87978 7.00419 4.39862 -0.012129 0.010747 -0.009295 12.93928 2.54681 4.39862 -0.012129 -0.010747 -0.009295 4.79764 7.47583 12.69323 0.010129 -0.000148 -0.001516 12.85714 2.07517 12.69323 0.010129 0.000148 -0.001516 6.96437 9.02524 3.95299 0.022869 -0.012325 0.028233 15.02387 0.52576 3.95299 0.022869 0.012325 0.028233 6.66586 5.42624 13.15941 -0.019156 -0.004478 -0.015510 14.72536 4.12476 13.15941 -0.019156 0.004478 -0.015510 6.06168 8.45934 6.69661 0.020337 0.014595 0.034734 14.12118 1.09166 6.69661 0.020337 -0.014595 0.034734 6.28094 6.38031 10.33160 0.004318 -0.006165 -0.004846 14.34044 3.17069 10.33160 0.004318 0.006165 -0.004846 8.75009 7.59869 5.74645 0.024814 0.008906 0.010754 0.69059 1.95231 5.74645 0.024814 -0.008906 0.010754 8.81034 6.86217 11.67564 -0.014684 -0.004249 -0.005110 0.75084 2.68883 11.67564 -0.014684 0.004249 -0.005110 6.60397 5.46980 6.20918 0.027847 0.030513 -0.006868 14.66347 4.08120 6.20918 0.027847 -0.030513 -0.006868 6.72499 9.05363 11.09275 -0.019562 0.006917 0.011553 14.78449 0.49737 11.09275 -0.019562 -0.006917 0.011553 9.51565 6.31815 8.49487 0.012490 -0.004109 0.022948 1.45615 3.23285 8.49487 0.012490 0.004109 0.022948 9.49943 7.90885 8.61986 0.013852 -0.008688 -0.003876 1.43993 1.64215 8.61986 0.013852 0.008688 -0.003876 6.63322 3.09870 8.53154 0.002072 0.022788 -0.003204 14.69272 6.45230 8.53154 0.002072 -0.022788 -0.003204 6.71403 1.53646 8.51609 -0.007421 0.001351 -0.000840 14.77353 8.01454 8.51609 -0.007421 -0.001351 -0.000840 11.62986 5.23255 6.59313 -0.006018 -0.001046 0.012503 3.57036 4.31845 6.59313 -0.006018 0.001046 0.012503 11.57340 8.98359 10.49910 0.008084 -0.003471 -0.004559 3.51390 0.56741 10.49910 0.008084 0.003471 -0.004559 4.10217 5.00172 7.90706 -0.019605 0.006702 -0.025956 12.16167 4.54928 7.90706 -0.019605 -0.006702 -0.025956 3.87364 9.24578 9.22085 -0.002429 -0.004245 -0.005568 11.93314 0.30522 9.22085 -0.002429 0.004245 -0.005568 11.84480 5.60419 10.83420 -0.024583 -0.018071 -0.003500 3.78530 3.94681 10.83420 -0.024583 0.018071 -0.003500 11.49359 8.98824 6.33629 -0.014845 0.005461 -0.013727 3.43409 0.56276 6.33629 -0.014845 -0.005461 -0.013727 5.08443 3.04585 10.81422 -0.001046 -0.000315 -0.009940 13.14393 6.50515 10.81422 -0.001046 0.000315 -0.009940 4.93874 0.51155 6.70806 0.008299 0.020351 0.004193 12.99824 9.03945 6.70806 0.008299 -0.020351 0.004193 0.42492 0.83425 13.51299 0.002019 0.007525 -0.005841 8.48442 8.71675 13.51299 0.002019 -0.007525 -0.005841 0.58178 3.77747 4.00983 -0.004171 -0.021392 -0.005482 8.64128 5.77353 4.00983 -0.004171 0.021392 -0.005482 7.33817 5.14128 3.49235 0.004277 -0.016651 -0.009039 15.39767 4.40972 3.49235 0.004277 0.016651 -0.009039 7.09573 9.29214 13.88841 -0.022529 0.012153 -0.000194 15.15523 0.25886 13.88841 -0.022529 -0.012153 -0.000194 12.33699 3.32411 4.53355 0.017229 0.017752 -0.004658 4.27749 6.22689 4.53355 0.017229 -0.017752 -0.004658 12.28839 1.27126 12.64727 -0.003409 0.011841 -0.004815 4.22889 8.27974 12.64727 -0.003409 -0.011841 -0.004815 4.17901 6.70214 12.58689 -0.000523 -0.002020 -0.003009 12.23851 2.84886 12.58689 -0.000523 0.002020 -0.003009 4.26469 7.77100 4.33795 0.019141 -0.003819 -0.006941 12.32419 1.78000 4.33795 0.019141 0.003819 -0.006941 5.85440 5.33505 13.68932 0.003047 0.006405 -0.006521 13.91390 4.21595 13.68932 0.003047 -0.006405 -0.006521 7.55290 8.97055 3.18003 -0.003696 0.025014 0.023413 15.61240 0.58045 3.18003 -0.003696 -0.025014 0.023413 6.79300 4.52843 12.75262 -0.001356 0.011213 0.005963 14.85250 5.02257 12.75262 -0.001356 -0.011213 0.005963 7.02929 0.41043 4.26060 0.029698 -0.002298 -0.018299 15.08879 9.14057 4.26060 0.029698 0.002298 -0.018299 5.45925 6.54623 9.81873 0.010471 -0.003376 0.004274 13.51875 3.00477 9.81873 0.010471 0.003376 0.004274 5.38391 7.99140 7.26983 0.005236 -0.014068 0.018627 13.44341 1.55960 7.26983 0.005236 0.014068 0.018627 6.83905 5.74130 9.83369 0.007897 0.003659 -0.001558 14.89855 3.80970 9.83369 0.007897 -0.003659 -0.001558 6.78448 8.78304 7.30475 -0.008562 -0.013805 -0.010568 14.84398 0.76796 7.30475 -0.008562 0.013805 -0.010568 9.32565 6.05980 11.94091 0.003674 -0.003764 0.002292 1.26615 3.49120 11.94091 0.003674 0.003764 0.002292 9.20971 8.41703 5.42753 -0.001283 0.013202 -0.026170 1.15021 1.13397 5.42753 -0.001283 -0.013202 -0.026170 9.17923 7.36535 6.60938 0.013232 -0.022784 0.001723 1.11973 2.18565 6.60938 0.013232 0.022784 0.001723 9.44113 7.62114 11.79540 -0.003103 0.014668 0.010682 1.38163 1.92986 11.79540 -0.003103 -0.014668 0.010682 7.09861 5.25305 7.04350 -0.010646 0.013772 -0.012364 15.15811 4.29795 7.04350 -0.010646 -0.013772 -0.012364 7.18094 9.13305 10.22632 0.006890 0.008703 -0.002153 15.24044 0.41795 10.22632 0.006890 -0.008703 -0.002153 6.59148 4.62310 5.69568 0.009641 -0.005236 0.017650 14.65098 4.92790 5.69568 0.009641 0.005236 0.017650 6.66754 0.42863 11.45188 0.002097 -0.004687 -0.004348 14.72704 9.12237 11.45188 0.002097 0.004687 -0.004348 ----------------------------------------------------------------------------------- total drift: -0.090169 -0.000000 0.097066 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2356774922 eV energy without entropy= -648.2356774922 energy(sigma->0) = -648.23567749 d Force = 0.1812747E-02[ 0.154E-02, 0.208E-02] d Energy = 0.1949954E-02-0.137E-03 d Force =-0.5298259E+00[-0.527E+00,-0.533E+00] d Ewald =-0.5298232E+00-0.274E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001950 1 .order -0.001813 -0.002083 -0.001543 (g-gl).g = 0.706E-02 g.g = 0.727E-02 gl.gl = 0.929E-02 g(Force) = 0.727E-02 g(Stress)= 0.000E+00 ortho = 0.542E-03 gamma = 0.75957 trial = 0.27131 opt step = 1.04576 (harmonic = 1.04576) maximal distance =0.00790768 next E = -648.237742 (d E = -0.00401) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 5.3 % volume of typ 2: 1.6 % volume of typ 3: 1.8 % volume of typ 4: 1.5 % volume of typ 5: 0.2 % total charge # of ion s p d tot ------------------------------------------ 1 2.047 6.018 0.217 8.282 2 2.047 6.018 0.217 8.282 3 2.041 6.014 0.201 8.256 4 2.041 6.014 0.201 8.256 5 2.045 6.016 0.205 8.266 6 2.045 6.016 0.205 8.266 7 0.260 0.397 0.259 0.915 8 0.260 0.397 0.259 0.915 9 0.255 0.380 0.241 0.875 10 0.255 0.380 0.241 0.875 11 0.254 0.384 0.247 0.886 12 0.254 0.384 0.247 0.886 13 1.318 2.848 0.002 4.168 14 1.318 2.848 0.002 4.168 15 1.318 2.845 0.002 4.165 16 1.318 2.845 0.002 4.165 17 1.318 2.844 0.002 4.164 18 1.318 2.844 0.002 4.164 19 1.317 2.847 0.002 4.167 20 1.317 2.847 0.002 4.167 21 1.318 2.840 0.002 4.160 22 1.318 2.840 0.002 4.160 23 1.317 2.840 0.001 4.158 24 1.317 2.840 0.001 4.158 25 1.317 2.842 0.002 4.162 26 1.317 2.842 0.002 4.162 27 1.318 2.853 0.003 4.174 28 1.318 2.853 0.003 4.174 29 1.318 2.851 0.003 4.172 30 1.318 2.851 0.003 4.172 31 1.240 2.969 0.012 4.221 32 1.240 2.969 0.012 4.221 33 1.236 2.981 0.012 4.229 34 1.236 2.981 0.012 4.229 35 1.233 2.984 0.012 4.229 36 1.233 2.984 0.012 4.229 37 1.233 2.984 0.011 4.229 38 1.233 2.984 0.011 4.229 39 1.238 2.970 0.013 4.221 40 1.238 2.970 0.013 4.221 41 1.232 2.984 0.011 4.227 42 1.232 2.984 0.011 4.227 43 1.239 2.964 0.013 4.216 44 1.239 2.964 0.013 4.216 45 1.240 2.963 0.014 4.217 46 1.240 2.963 0.014 4.217 47 1.233 2.979 0.012 4.224 48 1.233 2.979 0.012 4.224 49 1.233 2.977 0.012 4.222 50 1.233 2.977 0.012 4.222 51 1.236 2.970 0.013 4.218 52 1.236 2.970 0.013 4.218 53 1.236 2.972 0.013 4.221 54 1.236 2.972 0.013 4.221 55 1.239 2.965 0.011 4.215 56 1.239 2.965 0.011 4.215 57 1.232 2.988 0.012 4.232 58 1.232 2.988 0.012 4.232 59 1.234 2.983 0.012 4.228 60 1.234 2.983 0.012 4.228 61 1.235 2.975 0.012 4.221 62 1.235 2.975 0.012 4.221 63 1.235 2.978 0.012 4.225 64 1.235 2.978 0.012 4.225 65 1.235 2.980 0.012 4.228 66 1.235 2.980 0.012 4.228 67 0.145 0.006 0.000 0.152 68 0.145 0.006 0.000 0.152 69 0.147 0.006 0.000 0.153 70 0.147 0.006 0.000 0.153 71 0.150 0.006 0.000 0.156 72 0.150 0.006 0.000 0.156 73 0.149 0.006 0.000 0.156 74 0.149 0.006 0.000 0.156 75 0.147 0.006 0.000 0.153 76 0.147 0.006 0.000 0.153 77 0.144 0.006 0.000 0.150 78 0.144 0.006 0.000 0.150 79 0.150 0.006 0.000 0.156 80 0.150 0.006 0.000 0.156 81 0.150 0.006 0.000 0.157 82 0.150 0.006 0.000 0.157 83 0.143 0.006 0.000 0.149 84 0.143 0.006 0.000 0.149 85 0.148 0.006 0.000 0.155 86 0.148 0.006 0.000 0.155 87 0.145 0.006 0.000 0.151 88 0.145 0.006 0.000 0.151 89 0.149 0.006 0.000 0.156 90 0.149 0.006 0.000 0.156 91 0.150 0.006 0.000 0.156 92 0.150 0.006 0.000 0.156 93 0.149 0.006 0.000 0.155 94 0.149 0.006 0.000 0.155 95 0.151 0.006 0.000 0.158 96 0.151 0.006 0.000 0.158 97 0.156 0.006 0.000 0.162 98 0.156 0.006 0.000 0.162 99 0.146 0.006 0.000 0.152 100 0.146 0.006 0.000 0.152 101 0.149 0.006 0.000 0.155 102 0.149 0.006 0.000 0.155 103 0.145 0.006 0.000 0.151 104 0.145 0.006 0.000 0.151 105 0.150 0.006 0.000 0.156 106 0.150 0.006 0.000 0.156 107 0.156 0.006 0.000 0.162 108 0.156 0.006 0.000 0.162 109 0.156 0.006 0.000 0.162 110 0.156 0.006 0.000 0.162 111 0.145 0.006 0.000 0.152 112 0.145 0.006 0.000 0.152 113 0.148 0.006 0.000 0.154 114 0.148 0.006 0.000 0.154 115 0.150 0.006 0.000 0.156 116 0.150 0.006 0.000 0.156 117 0.143 0.006 0.000 0.149 118 0.143 0.006 0.000 0.149 119 0.149 0.006 0.000 0.156 120 0.149 0.006 0.000 0.156 121 0.145 0.006 0.000 0.151 122 0.145 0.006 0.000 0.151 123 0.147 0.006 0.000 0.153 124 0.147 0.006 0.000 0.153 125 0.147 0.006 0.000 0.154 126 0.147 0.006 0.000 0.154 127 0.146 0.006 0.000 0.153 128 0.146 0.006 0.000 0.153 129 0.146 0.006 0.000 0.153 130 0.146 0.006 0.000 0.153 131 0.146 0.006 0.000 0.152 132 0.146 0.006 0.000 0.152 133 0.151 0.006 0.000 0.158 134 0.151 0.006 0.000 0.158 135 0.148 0.006 0.000 0.154 136 0.148 0.006 0.000 0.154 137 0.145 0.006 0.000 0.152 138 0.145 0.006 0.000 0.152 -------------------------------------------------- tot 92.67 197.19 3.24 293.10 total amount of memory used by VASP MPI-rank0 187510. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 16620. kBytes fftplans : 14803. kBytes grid : 70758. kBytes one-center: 1119. kBytes wavefun : 54210. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 51921.816 User time (sec): 50158.643 System time (sec): 1763.171 Elapsed time (sec): 52075.397 Maximum memory used (kb): 342480. Average memory used (kb): N/A Minor page faults: 8778649 Major page faults: 0 Voluntary context switches: 59362