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 2023.05.13 10:52:39 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_0.02_D2_accurate_700_realspace_121_e5 PREC = Accurate ENCUT = 700 IBRION = 2 NSW = 800 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 2.03 1.36 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 1.32 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 11 13.489 11.234 0.17E-04 0.20E-04 0.80E-07 0 11 13.489 12.505 0.23E-04 0.38E-04 0.16E-06 1 10 13.489 167.359 0.66E-04 0.35E-03 0.90E-06 1 10 13.489 168.875 0.66E-04 0.35E-03 0.90E-06 2 10 13.489 3.435 0.39E-04 0.55E-04 0.30E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 18.90 optimisation between [QCUT,QGAM] = [ 13.42, 27.02] = [ 50.41,204.49] Ry Optimized for a Real-space Cutoff 1.21 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 13.417 28.265 0.56E-04 0.73E-04 0.17E-06 0 10 13.417 10.429 0.44E-04 0.56E-04 0.13E-06 1 9 13.417 13.073 0.21E-03 0.21E-03 0.97E-07 1 9 13.417 9.625 0.17E-03 0.17E-03 0.83E-07 2 9 13.417 4.652 0.12E-03 0.52E-05 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 13.49, 26.99] = [ 50.98,203.92] Ry Optimized for a Real-space Cutoff 1.14 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 168.010 0.15E-03 0.13E-03 0.45E-07 0 9 13.493 164.674 0.15E-03 0.12E-03 0.44E-07 1 9 13.493 69.222 0.13E-03 0.15E-03 0.15E-06 1 9 13.493 56.786 0.13E-03 0.15E-03 0.15E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 13.37, 26.98] = [ 50.04,203.89] Ry Optimized for a Real-space Cutoff 1.07 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.368 20.381 0.21E-03 0.14E-03 0.16E-06 0 9 13.368 15.268 0.22E-03 0.15E-03 0.16E-06 1 8 13.368 5.964 0.23E-03 0.33E-03 0.15E-06 1 8 13.368 5.382 0.20E-03 0.28E-03 0.13E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 13.34, 27.02] = [ 49.83,204.46] Ry Optimized for a Real-space Cutoff 0.98 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 13.340 19.460 0.18E-03 0.41E-04 0.19E-06 0 8 13.340 12.209 0.17E-03 0.45E-04 0.18E-06 1 7 13.340 4.655 0.16E-03 0.30E-03 0.14E-06 PAW_PBE K_sv 06Sep2000 : energy of atom 1 EATOM= -775.0067 kinetic energy error for atom= 0.0005 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE 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_0.02_D2_accurate 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 0.251 0.233 0.157- 39 2.87 23 2.99 19 3.00 15 3.08 2 0.751 0.767 0.157- 40 2.87 24 2.99 20 3.00 16 3.08 3 0.077 0.734 0.249- 15 3.12 19 3.14 24 3.16 29 3.18 14 3.25 27 3.26 5 4.24 4 0.577 0.266 0.249- 16 3.12 20 3.14 23 3.16 30 3.18 13 3.25 28 3.26 6 4.24 5 0.088 0.758 0.412- 17 3.03 26 3.09 21 3.14 29 3.30 27 3.33 14 3.34 3 4.24 6 0.588 0.242 0.412- 18 3.03 25 3.09 22 3.14 30 3.30 28 3.33 13 3.34 4 4.24 7 0.252 0.246 0.327- 41 2.03 37 2.05 35 2.06 33 2.08 31 2.14 39 2.17 8 0.752 0.754 0.327- 42 2.03 38 2.05 36 2.06 34 2.08 32 2.14 40 2.17 9 0.422 0.757 0.198- 63 2.07 47 2.07 59 2.08 55 2.12 43 2.14 51 2.16 10 0.922 0.243 0.198- 64 2.07 48 2.07 60 2.08 56 2.12 44 2.14 52 2.16 11 0.422 0.759 0.466- 57 2.06 65 2.08 49 2.09 61 2.10 53 2.10 45 2.14 12 0.922 0.241 0.466- 58 2.06 66 2.08 50 2.09 62 2.10 54 2.10 46 2.14 13 0.739 0.247 0.323- 4 3.25 6 3.34 14 0.239 0.753 0.323- 3 3.25 5 3.34 15 0.152 0.963 0.177- 1 3.08 3 3.12 16 0.652 0.037 0.177- 2 3.08 4 3.12 17 0.177 0.530 0.471- 5 3.03 18 0.677 0.470 0.471- 6 3.03 19 0.165 0.502 0.183- 1 3.00 3 3.14 20 0.665 0.498 0.183- 2 3.00 4 3.14 21 0.154 0.020 0.473- 5 3.14 22 0.654 0.980 0.473- 6 3.14 23 0.432 0.298 0.168- 1 2.99 4 3.16 24 0.932 0.702 0.168- 2 2.99 3 3.16 25 0.416 0.257 0.463- 6 3.09 26 0.916 0.743 0.463- 5 3.09 27 0.015 0.985 0.325- 3 3.26 5 3.33 28 0.515 0.015 0.325- 4 3.26 6 3.33 29 0.013 0.519 0.333- 3 3.18 5 3.30 30 0.513 0.481 0.333- 4 3.18 6 3.30 31 0.120 0.252 0.316- 70 0.99 68 0.99 7 2.14 32 0.620 0.748 0.316- 69 0.99 67 0.99 8 2.14 33 0.380 0.240 0.319- 71 0.98 73 0.99 7 2.08 34 0.880 0.760 0.319- 72 0.98 74 0.99 8 2.08 35 0.249 0.432 0.287- 79 0.98 76 0.99 7 2.06 36 0.749 0.568 0.287- 80 0.98 75 0.99 8 2.06 37 0.240 0.064 0.368- 81 0.98 78 1.00 7 2.05 38 0.740 0.936 0.368- 82 0.98 77 1.00 8 2.05 39 0.258 0.117 0.259- 89 0.99 86 0.99 7 2.17 1 2.87 40 0.758 0.883 0.259- 90 0.99 85 0.99 8 2.17 2 2.87 41 0.269 0.353 0.394- 87 1.00 84 1.00 7 2.03 42 0.769 0.647 0.394- 88 1.00 83 1.00 8 2.03 43 0.481 0.630 0.140- 95 0.98 94 0.99 9 2.14 44 0.981 0.370 0.140- 96 0.98 93 0.99 10 2.14 45 0.469 0.885 0.528- 97 0.97 92 0.99 11 2.14 46 0.969 0.115 0.528- 98 0.97 91 0.99 12 2.14 47 0.303 0.733 0.169- 105 0.98 100 0.99 9 2.07 48 0.803 0.267 0.169- 106 0.98 99 0.99 10 2.07 49 0.298 0.783 0.488- 102 0.99 103 1.00 11 2.09 50 0.798 0.217 0.488- 101 0.99 104 1.00 12 2.09 51 0.432 0.945 0.152- 109 0.97 113 0.99 9 2.16 52 0.932 0.055 0.152- 110 0.97 114 0.99 10 2.16 53 0.414 0.568 0.506- 107 0.97 111 0.99 11 2.10 54 0.914 0.432 0.506- 108 0.97 112 0.99 12 2.10 55 0.376 0.886 0.258- 121 1.00 117 1.00 9 2.12 56 0.876 0.114 0.258- 122 1.00 118 1.00 10 2.12 57 0.390 0.668 0.397- 115 0.98 119 0.98 11 2.06 58 0.890 0.332 0.397- 116 0.98 120 0.98 12 2.06 59 0.543 0.796 0.221- 125 0.99 127 0.99 9 2.08 60 0.043 0.204 0.221- 126 0.99 128 0.99 10 2.08 61 0.547 0.718 0.449- 123 0.99 129 0.99 11 2.10 62 0.047 0.282 0.449- 124 0.99 130 0.99 12 2.10 63 0.410 0.573 0.239- 135 0.99 131 0.99 9 2.07 64 0.910 0.427 0.239- 136 0.99 132 0.99 10 2.07 65 0.417 0.948 0.427- 133 0.98 137 0.99 11 2.08 66 0.917 0.052 0.427- 134 0.98 138 0.99 12 2.08 67 0.590 0.662 0.327- 32 0.99 68 0.090 0.338 0.327- 31 0.99 69 0.589 0.828 0.332- 32 0.99 70 0.089 0.172 0.332- 31 0.99 71 0.412 0.324 0.328- 33 0.98 72 0.912 0.676 0.328- 34 0.98 73 0.417 0.161 0.328- 33 0.99 74 0.917 0.839 0.328- 34 0.99 75 0.721 0.548 0.254- 36 0.99 76 0.221 0.452 0.254- 35 0.99 77 0.718 0.941 0.404- 38 1.00 78 0.218 0.059 0.404- 37 1.00 79 0.254 0.524 0.304- 35 0.98 80 0.754 0.476 0.304- 36 0.98 81 0.240 0.968 0.355- 37 0.98 82 0.740 0.032 0.355- 38 0.98 83 0.735 0.587 0.417- 42 1.00 84 0.235 0.413 0.417- 41 1.00 85 0.713 0.941 0.244- 40 0.99 86 0.213 0.059 0.244- 39 0.99 87 0.315 0.319 0.416- 41 1.00 88 0.815 0.681 0.416- 42 1.00 89 0.306 0.054 0.258- 39 0.99 90 0.806 0.946 0.258- 40 0.99 91 0.026 0.087 0.520- 46 0.99 92 0.526 0.913 0.520- 45 0.99 93 0.036 0.396 0.154- 44 0.99 94 0.536 0.604 0.154- 43 0.99 95 0.455 0.538 0.134- 43 0.98 96 0.955 0.462 0.134- 44 0.98 97 0.440 0.973 0.534- 45 0.97 98 0.940 0.027 0.534- 46 0.97 99 0.765 0.348 0.174- 48 0.99 100 0.265 0.652 0.174- 47 0.99 101 0.762 0.133 0.486- 50 0.99 102 0.262 0.867 0.486- 49 0.99 103 0.259 0.702 0.484- 49 1.00 104 0.759 0.298 0.484- 50 1.00 105 0.265 0.814 0.167- 47 0.98 106 0.765 0.186 0.167- 48 0.98 107 0.363 0.559 0.527- 53 0.97 108 0.863 0.441 0.527- 54 0.97 109 0.469 0.939 0.122- 51 0.97 110 0.969 0.061 0.122- 52 0.97 111 0.421 0.474 0.490- 53 0.99 112 0.921 0.526 0.490- 54 0.99 113 0.436 0.043 0.164- 51 0.99 114 0.936 0.957 0.164- 52 0.99 115 0.339 0.685 0.378- 57 0.98 116 0.839 0.315 0.378- 58 0.98 117 0.334 0.837 0.280- 55 1.00 118 0.834 0.163 0.280- 56 1.00 119 0.424 0.601 0.378- 57 0.98 120 0.924 0.399 0.378- 58 0.98 121 0.421 0.920 0.281- 55 1.00 122 0.921 0.080 0.281- 56 1.00 123 0.579 0.634 0.459- 61 0.99 124 0.079 0.366 0.459- 62 0.99 125 0.571 0.881 0.209- 59 0.99 126 0.071 0.119 0.209- 60 0.99 127 0.569 0.771 0.254- 59 0.99 128 0.069 0.229 0.254- 60 0.99 129 0.586 0.798 0.454- 61 0.99 130 0.086 0.202 0.454- 62 0.99 131 0.440 0.550 0.271- 63 0.99 132 0.940 0.450 0.271- 64 0.99 133 0.445 0.956 0.393- 65 0.98 134 0.945 0.044 0.393- 66 0.98 135 0.409 0.484 0.219- 63 0.99 136 0.909 0.516 0.219- 64 0.99 137 0.414 0.045 0.440- 65 0.99 138 0.914 0.955 0.440- 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) 0.251014940 0.233352950 0.157142450 0.751014940 0.766647050 0.157142450 0.077280430 0.734146490 0.248868870 0.577280430 0.265853510 0.248868870 0.088090470 0.758496270 0.411668590 0.588090470 0.241503730 0.411668590 0.251509860 0.246341150 0.327193270 0.751509860 0.753658850 0.327193270 0.421812910 0.756839070 0.197655440 0.921812910 0.243160930 0.197655440 0.421629300 0.759206850 0.466244340 0.921629300 0.240793150 0.466244340 0.738863520 0.246812200 0.323315380 0.238863520 0.753187800 0.323315380 0.151645370 0.963235060 0.177074500 0.651645370 0.036764940 0.177074500 0.176826850 0.529919140 0.471207960 0.676826850 0.470080860 0.471207960 0.164686580 0.502470020 0.182586650 0.664686580 0.497529980 0.182586650 0.153987340 0.019771630 0.472877070 0.653987340 0.980228370 0.472877070 0.431685950 0.297518650 0.168314920 0.931685950 0.702481350 0.168314920 0.415662500 0.256755640 0.463255520 0.915662500 0.743244360 0.463255520 0.015441650 0.984519440 0.325206050 0.515441650 0.015480560 0.325206050 0.012512230 0.519088330 0.333045490 0.512512230 0.480911670 0.333045490 0.119717160 0.251664100 0.315989430 0.619717160 0.748335900 0.315989430 0.379718870 0.240051300 0.318904960 0.879718870 0.759948700 0.318904960 0.248650480 0.432336010 0.287024620 0.748650480 0.567663990 0.287024620 0.240170870 0.064367960 0.368057680 0.740170870 0.935632040 0.368057680 0.257851340 0.116511280 0.258944410 0.757851340 0.883488720 0.258944410 0.269323040 0.352959240 0.393649660 0.769323040 0.647040760 0.393649660 0.481004260 0.630048070 0.140485760 0.981004260 0.369951930 0.140485760 0.468980160 0.884838280 0.527859630 0.968980160 0.115161720 0.527859630 0.302734460 0.733345770 0.169177620 0.802734460 0.266654230 0.169177620 0.297638560 0.782727930 0.488201060 0.797638560 0.217272070 0.488201060 0.432059510 0.944952380 0.152038090 0.932059510 0.055047620 0.152038090 0.413540600 0.568133190 0.506131270 0.913540600 0.431866810 0.506131270 0.376057850 0.885701560 0.257561830 0.876057850 0.114298440 0.257561830 0.389660390 0.668025830 0.397369090 0.889660390 0.331974170 0.397369090 0.542843030 0.795591560 0.221017260 0.042843030 0.204408440 0.221017260 0.546581000 0.718476390 0.449062940 0.046581000 0.281523610 0.449062940 0.409700720 0.572694290 0.238814550 0.909700720 0.427305710 0.238814550 0.417208650 0.947924960 0.426644190 0.917208650 0.052075040 0.426644190 0.590337400 0.661516800 0.326725730 0.090337400 0.338483200 0.326725730 0.589331160 0.828064760 0.331532970 0.089331160 0.171935240 0.331532970 0.411515870 0.324437730 0.328136170 0.911515870 0.675562270 0.328136170 0.416529220 0.160869240 0.327542090 0.916529220 0.839130760 0.327542090 0.721499830 0.547853610 0.253581800 0.221499830 0.452146390 0.253581800 0.717997540 0.940591870 0.403811510 0.217997540 0.059408130 0.403811510 0.254492980 0.523685530 0.304117780 0.754492980 0.476314470 0.304117780 0.240315300 0.968042950 0.354647940 0.740315300 0.031957050 0.354647940 0.734834470 0.586764740 0.416700120 0.234834470 0.413235260 0.416700120 0.713045980 0.941078220 0.243703450 0.213045980 0.058921780 0.243703450 0.315430950 0.318903840 0.415931630 0.815430950 0.681096160 0.415931630 0.306392380 0.053559350 0.258002250 0.806392380 0.946440650 0.258002250 0.026361440 0.087346460 0.519730250 0.526361440 0.912653540 0.519730250 0.036092910 0.395505500 0.154224210 0.536092910 0.604494500 0.154224210 0.455249430 0.538297290 0.134321110 0.955249430 0.461702710 0.134321110 0.440209210 0.972896640 0.534169470 0.940209210 0.027103360 0.534169470 0.765369150 0.348037460 0.174367320 0.265369150 0.651962540 0.174367320 0.762354490 0.133102580 0.486433370 0.262354490 0.866897420 0.486433370 0.259259640 0.701721500 0.484111270 0.759259640 0.298278500 0.484111270 0.264575350 0.813632380 0.166844310 0.764575350 0.186367620 0.166844310 0.363198470 0.558585040 0.526512250 0.863198470 0.441414960 0.526512250 0.468571230 0.939225870 0.122308780 0.968571230 0.060774130 0.122308780 0.421427980 0.474131320 0.490485250 0.921427980 0.525868680 0.490485250 0.436087330 0.042972950 0.163869290 0.936087330 0.957027050 0.163869290 0.338684090 0.685397700 0.377643330 0.838684090 0.314602300 0.377643330 0.334010240 0.836707730 0.279608820 0.834010240 0.163292270 0.279608820 0.424285100 0.601119990 0.378218840 0.924285100 0.398880010 0.378218840 0.420899720 0.919593970 0.280951840 0.920899720 0.080406030 0.280951840 0.578550030 0.634467990 0.459265600 0.078550030 0.365532010 0.459265600 0.571357650 0.881272460 0.208751140 0.071357650 0.118727540 0.208751140 0.569466250 0.771159860 0.254206810 0.069466250 0.228840140 0.254206810 0.585714240 0.797941260 0.453669130 0.085714240 0.202058740 0.453669130 0.440387500 0.550000340 0.270903700 0.940387500 0.449999660 0.270903700 0.445495290 0.956239710 0.393319820 0.945495290 0.043760290 0.393319820 0.408926220 0.484043230 0.219064600 0.908926220 0.515956770 0.219064600 0.413644520 0.044878300 0.440457090 0.913644520 0.955121700 0.440457090 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 = 6418 max aug-charges IRDMAX= 30828 dimension x,y,z NGX = 140 NGY = 84 NGZ = 224 dimension x,y,z NGXF= 280 NGYF= 168 NGZF= 448 support grid NGXF= 280 NGYF= 168 NGZF= 448 ions per type = 6 6 18 36 72 NGX,Y,Z is equivalent to a cutoff of 14.44, 14.62, 14.32 a.u. NGXF,Y,Z is equivalent to a cutoff of 28.88, 29.24, 28.65 a.u. SYSTEM = Car_010_onelayer_differ_0.02_D2_accurate POSCAR = Car_010_onelayer_differ_0.02_D2_accurate Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 700.0 eV 51.45 Ry 7.17 a.u. 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-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00025 -0.00025 -0.00025 -0.00025 ROPT = -0.00025 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 800 number of steps for IOM NBLOCK = 1; KBLOCK = 800 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.594E-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-08 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) 0.25101494 0.23335295 0.15714245 0.75101494 0.76664705 0.15714245 0.07728043 0.73414649 0.24886887 0.57728043 0.26585351 0.24886887 0.08809047 0.75849627 0.41166859 0.58809047 0.24150373 0.41166859 0.25150986 0.24634115 0.32719327 0.75150986 0.75365885 0.32719327 0.42181291 0.75683907 0.19765544 0.92181291 0.24316093 0.19765544 0.42162930 0.75920685 0.46624434 0.92162930 0.24079315 0.46624434 0.73886352 0.24681220 0.32331538 0.23886352 0.75318780 0.32331538 0.15164537 0.96323506 0.17707450 0.65164537 0.03676494 0.17707450 0.17682685 0.52991914 0.47120796 0.67682685 0.47008086 0.47120796 0.16468658 0.50247002 0.18258665 0.66468658 0.49752998 0.18258665 0.15398734 0.01977163 0.47287707 0.65398734 0.98022837 0.47287707 0.43168595 0.29751865 0.16831492 0.93168595 0.70248135 0.16831492 0.41566250 0.25675564 0.46325552 0.91566250 0.74324436 0.46325552 0.01544165 0.98451944 0.32520605 0.51544165 0.01548056 0.32520605 0.01251223 0.51908833 0.33304549 0.51251223 0.48091167 0.33304549 0.11971716 0.25166410 0.31598943 0.61971716 0.74833590 0.31598943 0.37971887 0.24005130 0.31890496 0.87971887 0.75994870 0.31890496 0.24865048 0.43233601 0.28702462 0.74865048 0.56766399 0.28702462 0.24017087 0.06436796 0.36805768 0.74017087 0.93563204 0.36805768 0.25785134 0.11651128 0.25894441 0.75785134 0.88348872 0.25894441 0.26932304 0.35295924 0.39364966 0.76932304 0.64704076 0.39364966 0.48100426 0.63004807 0.14048576 0.98100426 0.36995193 0.14048576 0.46898016 0.88483828 0.52785963 0.96898016 0.11516172 0.52785963 0.30273446 0.73334577 0.16917762 0.80273446 0.26665423 0.16917762 0.29763856 0.78272793 0.48820106 0.79763856 0.21727207 0.48820106 0.43205951 0.94495238 0.15203809 0.93205951 0.05504762 0.15203809 0.41354060 0.56813319 0.50613127 0.91354060 0.43186681 0.50613127 0.37605785 0.88570156 0.25756183 0.87605785 0.11429844 0.25756183 0.38966039 0.66802583 0.39736909 0.88966039 0.33197417 0.39736909 0.54284303 0.79559156 0.22101726 0.04284303 0.20440844 0.22101726 0.54658100 0.71847639 0.44906294 0.04658100 0.28152361 0.44906294 0.40970072 0.57269429 0.23881455 0.90970072 0.42730571 0.23881455 0.41720865 0.94792496 0.42664419 0.91720865 0.05207504 0.42664419 0.59033740 0.66151680 0.32672573 0.09033740 0.33848320 0.32672573 0.58933116 0.82806476 0.33153297 0.08933116 0.17193524 0.33153297 0.41151587 0.32443773 0.32813617 0.91151587 0.67556227 0.32813617 0.41652922 0.16086924 0.32754209 0.91652922 0.83913076 0.32754209 0.72149983 0.54785361 0.25358180 0.22149983 0.45214639 0.25358180 0.71799754 0.94059187 0.40381151 0.21799754 0.05940813 0.40381151 0.25449298 0.52368553 0.30411778 0.75449298 0.47631447 0.30411778 0.24031530 0.96804295 0.35464794 0.74031530 0.03195705 0.35464794 0.73483447 0.58676474 0.41670012 0.23483447 0.41323526 0.41670012 0.71304598 0.94107822 0.24370345 0.21304598 0.05892178 0.24370345 0.31543095 0.31890384 0.41593163 0.81543095 0.68109616 0.41593163 0.30639238 0.05355935 0.25800225 0.80639238 0.94644065 0.25800225 0.02636144 0.08734646 0.51973025 0.52636144 0.91265354 0.51973025 0.03609291 0.39550550 0.15422421 0.53609291 0.60449450 0.15422421 0.45524943 0.53829729 0.13432111 0.95524943 0.46170271 0.13432111 0.44020921 0.97289664 0.53416947 0.94020921 0.02710336 0.53416947 0.76536915 0.34803746 0.17436732 0.26536915 0.65196254 0.17436732 0.76235449 0.13310258 0.48643337 0.26235449 0.86689742 0.48643337 0.25925964 0.70172150 0.48411127 0.75925964 0.29827850 0.48411127 0.26457535 0.81363238 0.16684431 0.76457535 0.18636762 0.16684431 0.36319847 0.55858504 0.52651225 0.86319847 0.44141496 0.52651225 0.46857123 0.93922587 0.12230878 0.96857123 0.06077413 0.12230878 0.42142798 0.47413132 0.49048525 0.92142798 0.52586868 0.49048525 0.43608733 0.04297295 0.16386929 0.93608733 0.95702705 0.16386929 0.33868409 0.68539770 0.37764333 0.83868409 0.31460230 0.37764333 0.33401024 0.83670773 0.27960882 0.83401024 0.16329227 0.27960882 0.42428510 0.60111999 0.37821884 0.92428510 0.39888001 0.37821884 0.42089972 0.91959397 0.28095184 0.92089972 0.08040603 0.28095184 0.57855003 0.63446799 0.45926560 0.07855003 0.36553201 0.45926560 0.57135765 0.88127246 0.20875114 0.07135765 0.11872754 0.20875114 0.56946625 0.77115986 0.25420681 0.06946625 0.22884014 0.25420681 0.58571424 0.79794126 0.45366913 0.08571424 0.20205874 0.45366913 0.44038750 0.55000034 0.27090370 0.94038750 0.44999966 0.27090370 0.44549529 0.95623971 0.39331982 0.94549529 0.04376029 0.39331982 0.40892622 0.48404323 0.21906460 0.90892622 0.51595677 0.21906460 0.41364452 0.04487830 0.44045709 0.91364452 0.95512170 0.44045709 position of ions in cartesian coordinates (Angst): 4.04610982 2.22875403 4.08570370 12.10560982 7.32224597 4.08570370 1.24568325 7.01183313 6.47059062 9.30518325 2.53916687 6.47059062 1.41993029 7.24439787 10.70338334 9.47943029 2.30660213 10.70338334 4.05408743 2.35280432 8.50702502 12.11358743 7.19819568 8.50702502 6.79920230 7.22856996 5.13904144 14.85870230 2.32243004 5.13904144 6.79624269 7.25118462 12.12235284 14.85574269 2.29981538 12.12235284 11.90974108 2.35730332 8.40619988 3.85024108 7.19369668 8.40619988 2.44437172 9.19985806 4.60393700 10.50387172 0.35114194 4.60393700 2.85027200 5.06125771 12.25140696 10.90977200 4.48974229 12.25140696 2.65458298 4.79909116 4.74725290 10.71408298 4.75190884 4.74725290 2.48212193 0.18883884 12.29480382 10.54162193 9.36216116 12.29480382 6.95834583 2.84160063 4.37618792 15.01784583 6.70939937 4.37618792 6.70006384 2.45227312 12.04464352 14.75956384 7.09872688 12.04464352 0.24890396 9.40314517 8.45535730 8.30840396 0.14785483 8.45535730 0.20168464 4.95781264 8.65918274 8.26118464 4.59318736 8.65918274 1.92972090 2.40364382 8.21572518 9.98922090 7.14735618 8.21572518 6.12068847 2.29272997 8.29152896 14.18018847 7.25827003 8.29152896 4.00799709 4.12924123 7.46264012 12.06749709 5.42175877 7.46264012 3.87131425 0.61477839 9.56949968 11.93081425 8.93622161 9.56949968 4.15630575 1.11279924 6.73255466 12.21580575 8.43820076 6.73255466 4.34121808 3.37111370 10.23489116 12.40071808 6.17988630 10.23489116 7.75330767 6.01758912 3.65262976 15.81280767 3.53341088 3.65262976 7.55949120 8.45109041 13.72435038 15.61899120 1.09990959 13.72435038 4.87977676 7.00418545 4.39861812 12.93927676 2.54681455 4.39861812 4.79763595 7.47583446 12.69322756 12.85713595 2.07516554 12.69322756 6.96436724 9.02524018 3.95299034 15.02386724 0.52575982 3.95299034 6.66586093 5.42624010 13.15941302 14.72536093 4.12475990 13.15941302 6.06167648 8.45933560 6.69660758 14.12117648 1.09166440 6.69660758 6.28093583 6.38031470 10.33159634 14.34043583 3.17068530 10.33159634 8.75008680 7.59869499 5.74644876 0.69058680 1.95230501 5.74644876 8.81033914 6.86216800 11.67563644 0.75083914 2.68883200 11.67563644 6.60396591 5.46980316 6.20917830 14.66346591 4.08119684 6.20917830 6.72498623 9.05363129 11.09274894 14.78448623 0.49736871 11.09274894 9.51564855 6.31814696 8.49486898 1.45614855 3.23285304 8.49486898 9.49942897 7.90884652 8.61985722 1.43992897 1.64215348 8.61985722 6.63322431 3.09870476 8.53154042 14.69272431 6.45229524 8.53154042 6.71403450 1.53646211 8.51609434 14.77353450 8.01453789 8.51609434 11.62985576 5.23254983 6.59312680 3.57035576 4.31845017 6.59312680 11.57340235 8.98359295 10.49909926 3.51390235 0.56740705 10.49909926 4.10217234 5.00172050 7.90706228 12.16167234 4.54927950 7.90706228 3.87364232 9.24577822 9.22084644 11.93314232 0.30522178 9.22084644 11.84479682 5.60419003 10.83420312 3.78529682 3.94680997 10.83420312 11.49358815 8.98823808 6.33628970 3.43408815 0.56276192 6.33628970 5.08443148 3.04585058 10.81422238 13.14393148 6.50514942 10.81422238 4.93873877 0.51154535 6.70805850 12.99823877 9.03945465 6.70805850 0.42492005 0.83424604 13.51298650 8.48442005 8.71675396 13.51298650 0.58178162 3.77747303 4.00982946 8.64128162 5.77352697 4.00982946 7.33816556 5.14127742 3.49234886 15.39766556 4.40972258 3.49234886 7.09573226 9.29213581 13.88840622 15.15523226 0.25886419 13.88840622 12.33698533 3.32410578 4.53355032 4.27748533 6.22689422 4.53355032 12.28839202 1.27126274 12.64726762 4.22889202 8.27973726 12.64726762 4.17900614 6.70214205 12.58689302 12.23850614 2.84885795 12.58689302 4.26469007 7.77100286 4.33795206 12.32419007 1.77999714 4.33795206 5.85439614 5.33504572 13.68931850 13.91389614 4.21595428 13.68931850 7.55289966 8.97054628 3.18002828 15.61239966 0.58045372 3.18002828 6.79299761 4.52842824 12.75261650 14.85249761 5.02257176 12.75261650 7.02929167 0.41043465 4.26060154 15.08879167 9.14056535 4.26060154 5.45924885 6.54623343 9.81872658 13.51874885 3.00476657 9.81872658 5.38391106 7.99139553 7.26982932 13.44341106 1.55960447 7.26982932 6.83905153 5.74129702 9.83368984 14.89855153 3.80970298 9.83368984 6.78448259 8.78304201 7.30474784 14.84398259 0.76795799 7.30474784 9.32564793 6.05980377 11.94090560 1.26614793 3.49119623 11.94090560 9.20971396 8.41703327 5.42752964 1.15021396 1.13396673 5.42752964 9.17922648 7.36534782 6.60937706 1.11972648 2.18565218 6.60937706 9.44112783 7.62113697 11.79539738 1.38162783 1.92986303 11.79539738 7.09860611 5.25305325 7.04349620 15.15810611 4.29794675 7.04349620 7.18093858 9.13304547 10.22631532 15.24043858 0.41795453 10.22631532 6.59148174 4.62309689 5.69567960 14.65098174 4.92790311 5.69567960 6.66753602 0.42863264 11.45188434 14.72703602 9.12236736 11.45188434 -------------------------------------------------------------------------------------------------------- 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 NGX is ok and might be reduce to 140 NGY is ok and might be reduce to 84 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 322642. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 44003. kBytes fftplans : 33369. kBytes grid : 159941. kBytes one-center: 1119. kBytes wavefun : 54210. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 69 NGY = 41 NGZ =113 (NGX =280 NGY =168 NGZ =448) 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 6176 Maximum index for augmentation-charges 1152 (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) : 0.4877741E+04 (-0.2166083E+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 = 84651.99841455 -Hartree energ DENC = -108929.39350657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1458.31961302 PAW double counting = 22440.37820650 -22166.37111058 entropy T*S EENTRO = -0.04785204 eigenvalues EBANDS = -1506.43583575 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4877.74132940 eV energy without entropy = 4877.78918144 energy(sigma->0) = 4877.76525542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.4627086E+04 (-0.4490388E+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 = 84651.99841455 -Hartree energ DENC = -108929.39350657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1458.31961302 PAW double counting = 22440.37820650 -22166.37111058 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6133.56976906 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 250.65524813 eV energy without entropy = 250.65524813 energy(sigma->0) = 250.65524813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9167404E+03 (-0.9136444E+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 = 84651.99841455 -Hartree energ DENC = -108929.39350657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1458.31961302 PAW double counting = 22440.37820650 -22166.37111058 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7050.31013892 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -666.08512173 eV energy without entropy = -666.08512173 energy(sigma->0) = -666.08512173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2935045E+02 (-0.2927137E+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 = 84651.99841455 -Hartree energ DENC = -108929.39350657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1458.31961302 PAW double counting = 22440.37820650 -22166.37111058 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7079.66059076 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -695.43557357 eV energy without entropy = -695.43557357 energy(sigma->0) = -695.43557357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.9216735E+00 (-0.9210977E+00) number of electron 480.0000017 magnetization augmentation part 21.4708744 magnetization Broyden mixing: rms(total) = 0.45723E+01 rms(broyden)= 0.45720E+01 rms(prec ) = 0.48105E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -108929.39350657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1458.31961302 PAW double counting = 22440.37820650 -22166.37111058 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7080.58226426 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -696.35724707 eV energy without entropy = -696.35724707 energy(sigma->0) = -696.35724707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5421236E+02 (-0.2242153E+02) number of electron 480.0000014 magnetization augmentation part 17.5186962 magnetization Broyden mixing: rms(total) = 0.19027E+01 rms(broyden)= 0.19025E+01 rms(prec ) = 0.19456E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9658 0.9658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -109744.00612400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1507.17948676 PAW double counting = 26343.76165356 -26088.74655061 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6241.62516663 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -642.14488609 eV energy without entropy = -642.14488609 energy(sigma->0) = -642.14488609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9806527E+00 (-0.7594165E+00) number of electron 480.0000014 magnetization augmentation part 17.4396698 magnetization Broyden mixing: rms(total) = 0.12407E+01 rms(broyden)= 0.12407E+01 rms(prec ) = 0.12668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6531 1.0799 2.2263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -109891.57301562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1515.61324458 PAW double counting = 28591.26415442 -28338.75722210 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6099.00320949 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -641.16423339 eV energy without entropy = -641.16423339 energy(sigma->0) = -641.16423339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5527519E+00 (-0.2224401E+00) number of electron 480.0000014 magnetization augmentation part 17.6643182 magnetization Broyden mixing: rms(total) = 0.19657E+00 rms(broyden)= 0.19656E+00 rms(prec ) = 0.21207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4951 2.4934 0.9960 0.9960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110061.80509416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1525.11536456 PAW double counting = 31897.52135537 -31647.61631675 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5935.11860537 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.61148153 eV energy without entropy = -640.61148153 energy(sigma->0) = -640.61148153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3488363E-01 (-0.2875069E-01) number of electron 480.0000014 magnetization augmentation part 17.5399425 magnetization Broyden mixing: rms(total) = 0.94010E-01 rms(broyden)= 0.94007E-01 rms(prec ) = 0.10585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4928 2.4256 1.0587 1.0587 1.4283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110113.07706094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.17250275 PAW double counting = 32249.09077798 -31999.45513880 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5885.59949372 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.57659790 eV energy without entropy = -640.57659790 energy(sigma->0) = -640.57659790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1593348E-02 (-0.8480941E-02) number of electron 480.0000014 magnetization augmentation part 17.4830970 magnetization Broyden mixing: rms(total) = 0.47689E-01 rms(broyden)= 0.47687E-01 rms(prec ) = 0.58908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 2.3858 1.3822 0.8975 1.0636 1.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110139.33356459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.34621972 PAW double counting = 32164.63421155 -31914.54482990 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5859.96885616 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.57500455 eV energy without entropy = -640.57500455 energy(sigma->0) = -640.57500455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1298848E-02 (-0.7557872E-03) number of electron 480.0000014 magnetization augmentation part 17.4848375 magnetization Broyden mixing: rms(total) = 0.32996E-01 rms(broyden)= 0.32996E-01 rms(prec ) = 0.44496E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5111 2.3614 2.3614 1.1605 1.1605 1.0113 1.0113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110150.50481684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.41955908 PAW double counting = 32120.92603723 -31870.75419747 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5848.95210253 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.57370570 eV energy without entropy = -640.57370570 energy(sigma->0) = -640.57370570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3889755E-02 (-0.1245610E-02) number of electron 480.0000014 magnetization augmentation part 17.4928838 magnetization Broyden mixing: rms(total) = 0.12686E-01 rms(broyden)= 0.12686E-01 rms(prec ) = 0.21748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 3.0294 2.4666 1.1496 1.1496 1.1125 0.9993 0.7812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110184.49832359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.72465209 PAW double counting = 32060.52771473 -31810.14096490 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5815.47470911 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.56981595 eV energy without entropy = -640.56981595 energy(sigma->0) = -640.56981595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.7073966E-03 (-0.6524098E-03) number of electron 480.0000014 magnetization augmentation part 17.4919383 magnetization Broyden mixing: rms(total) = 0.10334E-01 rms(broyden)= 0.10334E-01 rms(prec ) = 0.16122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5177 3.2244 2.4861 1.2168 1.2168 1.2020 1.0141 0.9932 0.7884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110201.01734783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.87165049 PAW double counting = 32050.24147874 -31799.81687620 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5799.14124337 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.57052334 eV energy without entropy = -640.57052334 energy(sigma->0) = -640.57052334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4229092E-02 (-0.2516092E-03) number of electron 480.0000014 magnetization augmentation part 17.4862300 magnetization Broyden mixing: rms(total) = 0.70009E-02 rms(broyden)= 0.70003E-02 rms(prec ) = 0.10653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5498 3.5197 2.5179 1.8031 1.2370 1.1248 1.1248 0.8622 0.8791 0.8791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110215.87152839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.91396095 PAW double counting = 32049.79007311 -31799.39723846 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5784.30183448 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.57475244 eV energy without entropy = -640.57475244 energy(sigma->0) = -640.57475244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3245898E-02 (-0.8201692E-04) number of electron 480.0000014 magnetization augmentation part 17.4862353 magnetization Broyden mixing: rms(total) = 0.57791E-02 rms(broyden)= 0.57790E-02 rms(prec ) = 0.78511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6509 4.2366 2.5832 2.3337 1.1736 1.1736 1.3090 1.0441 1.0441 0.8430 0.7677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110225.33609310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.92032945 PAW double counting = 32051.24416408 -31800.86995730 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5774.82825628 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.57799833 eV energy without entropy = -640.57799833 energy(sigma->0) = -640.57799833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3205739E-02 (-0.7950906E-04) number of electron 480.0000014 magnetization augmentation part 17.4882222 magnetization Broyden mixing: rms(total) = 0.24158E-02 rms(broyden)= 0.24153E-02 rms(prec ) = 0.36833E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6739 4.9838 2.7767 2.3696 1.1587 1.1587 1.3277 1.0054 1.0054 1.0423 0.7923 0.7923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110234.77301814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.92089103 PAW double counting = 32052.42943094 -31802.06538502 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5765.38493771 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.58120407 eV energy without entropy = -640.58120407 energy(sigma->0) = -640.58120407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1087323E-02 (-0.2512803E-04) number of electron 480.0000014 magnetization augmentation part 17.4887099 magnetization Broyden mixing: rms(total) = 0.22626E-02 rms(broyden)= 0.22626E-02 rms(prec ) = 0.30350E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6743 5.2338 2.8471 2.3886 1.4371 1.4371 1.0694 1.0694 1.0746 1.0746 0.8922 0.8922 0.6751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110238.15781044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.91739630 PAW double counting = 32052.66400965 -31802.29943735 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5761.99826438 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.58229140 eV energy without entropy = -640.58229140 energy(sigma->0) = -640.58229140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.9767508E-03 (-0.5976919E-05) number of electron 480.0000014 magnetization augmentation part 17.4888542 magnetization Broyden mixing: rms(total) = 0.12145E-02 rms(broyden)= 0.12145E-02 rms(prec ) = 0.18758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7762 6.3301 3.0439 2.4376 2.3349 1.0806 1.0806 1.2228 1.0379 1.0379 0.9241 0.9241 0.9037 0.7325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110240.40917701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.91698324 PAW double counting = 32053.13545347 -31802.76641240 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5759.75193027 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.58326815 eV energy without entropy = -640.58326815 energy(sigma->0) = -640.58326815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.6757982E-03 (-0.3415358E-05) number of electron 480.0000014 magnetization augmentation part 17.4883526 magnetization Broyden mixing: rms(total) = 0.76536E-03 rms(broyden)= 0.76535E-03 rms(prec ) = 0.12077E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7929 6.6298 3.2505 2.4023 2.3329 1.1004 1.1004 1.3161 1.3161 1.1339 1.1339 0.9213 0.9213 0.8214 0.7209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110242.50405036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.91991272 PAW double counting = 32053.50903680 -31803.13510928 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5757.66554864 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.58394395 eV energy without entropy = -640.58394395 energy(sigma->0) = -640.58394395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.4289848E-03 (-0.2280931E-05) number of electron 480.0000014 magnetization augmentation part 17.4879609 magnetization Broyden mixing: rms(total) = 0.54423E-03 rms(broyden)= 0.54419E-03 rms(prec ) = 0.83655E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8312 6.9276 3.6783 2.5433 2.5433 1.7532 1.1192 1.1192 1.0428 1.0428 1.1946 1.0125 1.0125 0.8746 0.8746 0.7290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110243.38980547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.92085639 PAW double counting = 32053.61398300 -31803.23879841 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5756.78242326 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.58437293 eV energy without entropy = -640.58437293 energy(sigma->0) = -640.58437293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2807288E-03 (-0.1226716E-05) number of electron 480.0000014 magnetization augmentation part 17.4880000 magnetization Broyden mixing: rms(total) = 0.38497E-03 rms(broyden)= 0.38497E-03 rms(prec ) = 0.55559E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8793 7.1378 4.2240 2.8202 2.4987 2.0399 1.0946 1.0946 1.2181 1.2181 1.2100 0.9948 0.9948 0.9785 0.9785 0.8414 0.7253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110244.05185751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.92205334 PAW double counting = 32053.05711413 -31802.68018747 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5756.12359097 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.58465366 eV energy without entropy = -640.58465366 energy(sigma->0) = -640.58465366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1876386E-03 (-0.1076782E-05) number of electron 480.0000014 magnetization augmentation part 17.4880985 magnetization Broyden mixing: rms(total) = 0.29653E-03 rms(broyden)= 0.29649E-03 rms(prec ) = 0.37877E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9430 7.2490 5.3461 3.0294 2.5664 2.2387 1.3609 1.2193 1.2193 1.0765 1.0765 1.0800 1.0800 1.0147 0.9405 0.9405 0.8667 0.7257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110244.44149207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.92286967 PAW double counting = 32052.73379242 -31802.35724936 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5755.73457679 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.58484130 eV energy without entropy = -640.58484130 energy(sigma->0) = -640.58484130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1030036E-03 (-0.2013975E-06) number of electron 480.0000014 magnetization augmentation part 17.4880654 magnetization Broyden mixing: rms(total) = 0.21296E-03 rms(broyden)= 0.21296E-03 rms(prec ) = 0.25851E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9526 7.5568 5.5287 3.1778 2.6240 2.4037 1.6556 1.2042 1.2042 1.1022 1.1022 1.1710 1.0221 1.0221 0.9551 0.9551 0.7287 0.8666 0.8666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110244.61170460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.92290743 PAW double counting = 32052.79565351 -31802.41976935 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5755.56384612 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.58494430 eV energy without entropy = -640.58494430 energy(sigma->0) = -640.58494430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.6375439E-04 (-0.5587308E-07) number of electron 480.0000014 magnetization augmentation part 17.4880697 magnetization Broyden mixing: rms(total) = 0.11591E-03 rms(broyden)= 0.11590E-03 rms(prec ) = 0.14664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9761 7.4509 6.1485 3.4830 2.6347 2.4270 2.0579 1.1735 1.1735 1.1052 1.1052 1.1166 1.1166 1.1629 0.9729 0.9729 0.9255 0.9255 0.7254 0.8674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110244.69434458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.92281844 PAW double counting = 32052.93686976 -31802.56162028 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5755.48054622 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.58500806 eV energy without entropy = -640.58500806 energy(sigma->0) = -640.58500806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.4424322E-04 ( 0.1701550E-07) number of electron 480.0000014 magnetization augmentation part 17.4880926 magnetization Broyden mixing: rms(total) = 0.63165E-04 rms(broyden)= 0.63162E-04 rms(prec ) = 0.80749E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0374 8.0128 6.7446 3.8298 2.7616 2.4864 2.3234 1.1895 1.1895 1.1238 1.1238 1.2979 1.2979 1.0391 1.0391 0.9844 0.9844 0.7270 0.8750 0.8750 0.8423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110244.73441557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.92262639 PAW double counting = 32052.92784184 -31802.55258285 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5755.44033693 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.58505230 eV energy without entropy = -640.58505230 energy(sigma->0) = -640.58505230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2033586E-04 ( 0.7117066E-07) number of electron 480.0000014 magnetization augmentation part 17.4881062 magnetization Broyden mixing: rms(total) = 0.69293E-04 rms(broyden)= 0.69292E-04 rms(prec ) = 0.76773E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0351 8.1198 7.0568 4.0738 2.8648 2.4884 2.3183 1.5974 1.1286 1.1286 1.0759 1.0759 1.1863 1.1863 0.9952 0.9952 1.0027 1.0027 0.9351 0.9351 0.7262 0.8448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110244.76104955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.92233357 PAW double counting = 32052.95991975 -31802.58452239 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5755.41356884 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.58507263 eV energy without entropy = -640.58507263 energy(sigma->0) = -640.58507263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.7001800E-05 ( 0.9600698E-07) number of electron 480.0000014 magnetization augmentation part 17.4881062 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 301.53075387 Ewald energy TEWEN = 84651.99841455 -Hartree energ DENC = -110244.76694052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1527.92229872 PAW double counting = 32052.99994865 -31802.62454592 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5755.40765538 atomic energy EATOM = 28627.76264641 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -640.58507964 eV energy without entropy = -640.58507964 energy(sigma->0) = -640.58507964 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0880 2 -40.0880 3 -39.5603 4 -39.5603 5 -39.0493 6 -39.0493 7 -43.0228 8 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0.00000 263 2.6370 0.00000 264 2.6388 0.00000 265 2.7126 0.00000 266 2.7281 0.00000 267 2.7765 0.00000 268 2.8431 0.00000 269 2.8518 0.00000 270 2.9348 0.00000 271 2.9745 0.00000 272 2.9817 0.00000 273 3.0211 0.00000 274 3.0777 0.00000 275 3.1365 0.00000 276 3.1534 0.00000 277 3.1767 0.00000 278 3.1901 0.00000 279 3.2052 0.00000 280 3.2366 0.00000 281 3.3032 0.00000 282 3.3237 0.00000 283 3.3383 0.00000 284 3.3527 0.00000 285 3.3695 0.00000 286 3.4118 0.00000 287 3.4315 0.00000 288 3.4489 0.00000 289 3.4607 0.00000 290 3.4895 0.00000 291 3.5492 0.00000 292 3.6238 0.00000 293 3.6548 0.00000 294 3.6854 0.00000 295 3.6899 0.00000 296 3.7379 0.00000 297 3.7568 0.00000 298 3.7760 0.00000 299 3.8268 0.00000 300 3.8332 0.00000 301 3.8427 0.00000 302 3.8736 0.00000 303 3.8827 0.00000 304 3.8873 0.00000 305 3.9564 0.00000 306 3.9945 0.00000 307 4.0034 0.00000 308 4.0605 0.00000 309 4.0727 0.00000 310 4.0965 0.00000 311 4.1195 0.00000 312 4.1396 0.00000 313 4.1988 0.00000 314 4.2401 0.00000 315 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9.36216 12.29480 0.002901 0.015104 -0.015278 6.95835 2.84160 4.37619 -0.013677 -0.013317 0.000977 15.01785 6.70940 4.37619 -0.013677 0.013317 0.000977 6.70006 2.45227 12.04464 -0.013743 0.001740 -0.017565 14.75956 7.09873 12.04464 -0.013743 -0.001740 -0.017565 0.24890 9.40315 8.45536 -0.011850 -0.022944 -0.006116 8.30840 0.14785 8.45536 -0.011850 0.022944 -0.006116 0.20168 4.95781 8.65918 -0.012770 0.001126 0.000930 8.26118 4.59319 8.65918 -0.012770 -0.001126 0.000930 1.92972 2.40364 8.21573 -0.031178 0.012406 0.031536 9.98922 7.14736 8.21573 -0.031178 -0.012406 0.031536 6.12069 2.29273 8.29153 -0.005405 0.002999 -0.004479 14.18019 7.25827 8.29153 -0.005405 -0.002999 -0.004479 4.00800 4.12924 7.46264 -0.004856 -0.017669 0.014231 12.06750 5.42176 7.46264 -0.004856 0.017669 0.014231 3.87131 0.61478 9.56950 -0.022047 0.002160 -0.024987 11.93081 8.93622 9.56950 -0.022047 -0.002160 -0.024987 4.15631 1.11280 6.73255 0.009969 -0.005651 -0.006538 12.21581 8.43820 6.73255 0.009969 0.005651 -0.006538 4.34122 3.37111 10.23489 0.019788 -0.015517 -0.003075 12.40072 6.17989 10.23489 0.019788 0.015517 -0.003075 7.75331 6.01759 3.65263 0.016210 0.012673 0.021260 15.81281 3.53341 3.65263 0.016210 -0.012673 0.021260 7.55949 8.45109 13.72435 0.026171 0.012367 0.017458 15.61899 1.09991 13.72435 0.026171 -0.012367 0.017458 4.87978 7.00419 4.39862 -0.009713 0.023309 0.002391 12.93928 2.54681 4.39862 -0.009713 -0.023309 0.002391 4.79764 7.47583 12.69323 0.021264 0.014720 -0.001055 12.85714 2.07517 12.69323 0.021264 -0.014720 -0.001055 6.96437 9.02524 3.95299 0.009357 -0.018174 0.019041 15.02387 0.52576 3.95299 0.009357 0.018174 0.019041 6.66586 5.42624 13.15941 -0.022169 -0.019419 -0.025300 14.72536 4.12476 13.15941 -0.022169 0.019419 -0.025300 6.06168 8.45934 6.69661 0.019199 0.032643 0.028927 14.12118 1.09166 6.69661 0.019199 -0.032643 0.028927 6.28094 6.38031 10.33160 0.000103 -0.017267 -0.018009 14.34044 3.17069 10.33160 0.000103 0.017267 -0.018009 8.75009 7.59869 5.74645 0.008774 0.013477 0.004460 0.69059 1.95231 5.74645 0.008774 -0.013477 0.004460 8.81034 6.86217 11.67564 -0.008286 -0.013818 -0.015033 0.75084 2.68883 11.67564 -0.008286 0.013818 -0.015033 6.60397 5.46980 6.20918 0.022180 0.027996 -0.006809 14.66347 4.08120 6.20918 0.022180 -0.027996 -0.006809 6.72499 9.05363 11.09275 -0.026732 -0.000743 0.008770 14.78449 0.49737 11.09275 -0.026732 0.000743 0.008770 9.51565 6.31815 8.49487 0.011551 -0.003540 0.024517 1.45615 3.23285 8.49487 0.011551 0.003540 0.024517 9.49943 7.90885 8.61986 0.014118 -0.008589 -0.003796 1.43993 1.64215 8.61986 0.014118 0.008589 -0.003796 6.63322 3.09870 8.53154 0.001707 0.023490 -0.002567 14.69272 6.45230 8.53154 0.001707 -0.023490 -0.002567 6.71403 1.53646 8.51609 -0.007580 0.002792 -0.000696 14.77353 8.01454 8.51609 -0.007580 -0.002792 -0.000696 11.62986 5.23255 6.59313 -0.007350 -0.000580 0.013619 3.57036 4.31845 6.59313 -0.007350 0.000580 0.013619 11.57340 8.98359 10.49910 0.007012 -0.003308 -0.004208 3.51390 0.56741 10.49910 0.007012 0.003308 -0.004208 4.10217 5.00172 7.90706 -0.020749 0.004005 -0.026798 12.16167 4.54928 7.90706 -0.020749 -0.004005 -0.026798 3.87364 9.24578 9.22085 -0.003730 -0.005876 -0.005832 11.93314 0.30522 9.22085 -0.003730 0.005876 -0.005832 11.84480 5.60419 10.83420 -0.023311 -0.016378 -0.003810 3.78530 3.94681 10.83420 -0.023311 0.016378 -0.003810 11.49359 8.98824 6.33629 -0.013904 0.005058 -0.012794 3.43409 0.56276 6.33629 -0.013904 -0.005058 -0.012794 5.08443 3.04585 10.81422 -0.000536 -0.001030 -0.008708 13.14393 6.50515 10.81422 -0.000536 0.001030 -0.008708 4.93874 0.51155 6.70806 0.009590 0.020592 0.004816 12.99824 9.03945 6.70806 0.009590 -0.020592 0.004816 0.42492 0.83425 13.51299 0.000173 0.007613 -0.005489 8.48442 8.71675 13.51299 0.000173 -0.007613 -0.005489 0.58178 3.77747 4.00983 -0.006155 -0.022617 -0.004023 8.64128 5.77353 4.00983 -0.006155 0.022617 -0.004023 7.33817 5.14128 3.49235 0.004454 -0.014960 -0.008206 15.39767 4.40972 3.49235 0.004454 0.014960 -0.008206 7.09573 9.29214 13.88841 -0.023545 0.013342 0.000182 15.15523 0.25886 13.88841 -0.023545 -0.013342 0.000182 12.33699 3.32411 4.53355 0.016720 0.018692 -0.003748 4.27749 6.22689 4.53355 0.016720 -0.018692 -0.003748 12.28839 1.27126 12.64727 -0.003368 0.012274 -0.004764 4.22889 8.27974 12.64727 -0.003368 -0.012274 -0.004764 4.17901 6.70214 12.58689 -0.000583 -0.002770 -0.002270 12.23851 2.84886 12.58689 -0.000583 0.002770 -0.002270 4.26469 7.77100 4.33795 0.016810 -0.002004 -0.007299 12.32419 1.78000 4.33795 0.016810 0.002004 -0.007299 5.85440 5.33505 13.68932 0.002557 0.006309 -0.007064 13.91390 4.21595 13.68932 0.002557 -0.006309 -0.007064 7.55290 8.97055 3.18003 -0.004610 0.024378 0.025486 15.61240 0.58045 3.18003 -0.004610 -0.024378 0.025486 6.79300 4.52843 12.75262 -0.002215 0.012153 0.006344 14.85250 5.02257 12.75262 -0.002215 -0.012153 0.006344 7.02929 0.41043 4.26060 0.029388 -0.005188 -0.017730 15.08879 9.14057 4.26060 0.029388 0.005188 -0.017730 5.45925 6.54623 9.81873 0.012237 -0.004156 0.006663 13.51875 3.00477 9.81873 0.012237 0.004156 0.006663 5.38391 7.99140 7.26983 0.006087 -0.013282 0.019035 13.44341 1.55960 7.26983 0.006087 0.013282 0.019035 6.83905 5.74130 9.83369 0.006071 0.005998 0.000296 14.89855 3.80970 9.83369 0.006071 -0.005998 0.000296 6.78448 8.78304 7.30475 -0.009060 -0.013716 -0.010635 14.84398 0.76796 7.30475 -0.009060 0.013716 -0.010635 9.32565 6.05980 11.94091 0.002187 -0.002852 0.001476 1.26615 3.49120 11.94091 0.002187 0.002852 0.001476 9.20971 8.41703 5.42753 -0.003751 0.010549 -0.025993 1.15021 1.13397 5.42753 -0.003751 -0.010549 -0.025993 9.17923 7.36535 6.60938 0.012613 -0.022332 0.001209 1.11973 2.18565 6.60938 0.012613 0.022332 0.001209 9.44113 7.62114 11.79540 -0.004483 0.014007 0.011651 1.38163 1.92986 11.79540 -0.004483 -0.014007 0.011651 7.09861 5.25305 7.04350 -0.012132 0.014347 -0.012612 15.15811 4.29795 7.04350 -0.012132 -0.014347 -0.012612 7.18094 9.13305 10.22632 0.005697 0.008214 -0.002124 15.24044 0.41795 10.22632 0.005697 -0.008214 -0.002124 6.59148 4.62310 5.69568 0.009123 -0.003884 0.019622 14.65098 4.92790 5.69568 0.009123 0.003884 0.019622 6.66754 0.42863 11.45188 0.002142 -0.004474 -0.003243 14.72704 9.12237 11.45188 0.002142 0.004474 -0.003243 ----------------------------------------------------------------------------------- total drift: -0.019514 -0.000000 0.027816 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2604967214 eV energy without entropy= -648.2604967214 energy(sigma->0) = -648.26049672 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6955242E-04 (-0.4992494E-01) number of electron 480.0000013 magnetization augmentation part 17.4911350 magnetization free energy = -0.640585003082E+03 energy without entropy= -0.640585003082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1068449E-02 (-0.1282412E-02) number of electron 480.0000013 magnetization augmentation part 17.4907071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7744 0.7744 free energy = -0.640586071531E+03 energy without entropy= -0.640586071531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1003885E-03 (-0.2637917E-04) number of electron 480.0000013 magnetization augmentation part 17.4904668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2653 1.2653 1.2653 free energy = -0.640585971143E+03 energy without entropy= -0.640585971143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4865082E-04 (-0.1710237E-04) number of electron 480.0000013 magnetization augmentation part 17.4906986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 1.9954 1.0878 0.8354 free energy = -0.640585922492E+03 energy without entropy= -0.640585922492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1666507E-05 (-0.4972154E-05) number of electron 480.0000013 magnetization augmentation part 17.4906986 magnetization free energy = -0.640585924158E+03 energy without entropy= -0.640585924158E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0852 2 -40.0852 3 -39.5608 4 -39.5608 5 -39.0488 6 -39.0488 7 -43.0201 8 -43.0201 9 -43.6483 10 -43.6483 11 -42.7381 12 -42.7381 13 -97.7034 14 -97.7034 15 -97.7486 16 -97.7486 17 -96.5791 18 -96.5791 19 -97.5755 20 -97.5755 21 -96.8433 22 -96.8433 23 -97.4307 24 -97.4307 25 -96.6658 26 -96.6658 27 -97.8992 28 -97.8992 29 -97.8055 30 -97.8055 31 -79.7185 32 -79.7185 33 -79.1988 34 -79.1988 35 -79.1084 36 -79.1084 37 -78.8868 38 -78.8868 39 -79.6633 40 -79.6633 41 -78.4022 42 -78.4022 43 -79.7008 44 -79.7008 45 -79.1682 46 -79.1682 47 -79.5141 48 -79.5141 49 -78.7133 50 -78.7133 51 -80.1804 52 -80.1804 53 -78.8904 54 -78.8904 55 -79.7846 56 -79.7846 57 -78.8662 58 -78.8662 59 -79.4769 60 -79.4769 61 -78.6452 62 -78.6452 63 -79.3545 64 -79.3545 65 -78.6431 66 -78.6431 67 -42.9184 68 -42.9184 69 -43.0066 70 -43.0066 71 -42.7550 72 -42.7550 73 -42.7394 74 -42.7394 75 -42.5009 76 -42.5009 77 -42.0244 78 -42.0244 79 -42.6686 80 -42.6686 81 -42.4992 82 -42.4992 83 -41.5105 84 -41.5105 85 -43.0889 86 -43.0889 87 -41.6634 88 -41.6634 89 -43.2025 90 -43.2025 91 -42.6313 92 -42.6313 93 -43.1164 94 -43.1164 95 -43.2588 96 -43.2588 97 -43.0276 98 -43.0276 99 -42.7688 100 -42.7688 101 -42.2078 102 -42.2078 103 -41.9292 104 -41.9292 105 -43.0597 106 -43.0597 107 -42.8255 108 -42.8255 109 -44.0700 110 -44.0700 111 -42.0875 112 -42.0875 113 -43.5165 114 -43.5165 115 -42.4564 116 -42.4564 117 -42.8218 118 -42.8218 119 -42.4223 120 -42.4223 121 -43.0118 122 -43.0118 123 -42.0108 124 -42.0108 125 -42.9030 126 -42.9030 127 -42.8650 128 -42.8650 129 -41.9572 130 -41.9572 131 -42.7163 132 -42.7163 133 -42.3249 134 -42.3249 135 -42.8099 136 -42.8099 137 -41.9301 138 -41.9301 E-fermi : -3.9483 XC(G=0): -3.6512 alpha+bet : -2.6498 Fermi energy: -3.9483145648 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8054 2.00000 2 -32.8054 2.00000 3 -32.2779 2.00000 4 -32.2779 2.00000 5 -31.7675 2.00000 6 -31.7675 2.00000 7 -24.8157 2.00000 8 -24.8151 2.00000 9 -24.4944 2.00000 10 -24.4624 2.00000 11 -24.4327 2.00000 12 -24.3861 2.00000 13 -24.3460 2.00000 14 -24.3438 2.00000 15 -24.2000 2.00000 16 -24.1880 2.00000 17 -24.0902 2.00000 18 -24.0890 2.00000 19 -23.9752 2.00000 20 -23.9685 2.00000 21 -23.9380 2.00000 22 -23.9313 2.00000 23 -23.8643 2.00000 24 -23.8633 2.00000 25 -23.8591 2.00000 26 -23.8588 2.00000 27 -23.7053 2.00000 28 -23.7053 2.00000 29 -23.5905 2.00000 30 -23.5902 2.00000 31 -23.4779 2.00000 32 -23.4778 2.00000 33 -23.4588 2.00000 34 -23.4586 2.00000 35 -23.2659 2.00000 36 -23.2657 2.00000 37 -23.2256 2.00000 38 -23.2232 2.00000 39 -23.1812 2.00000 40 -23.1792 2.00000 41 -22.9216 2.00000 42 -22.9214 2.00000 43 -17.5321 2.00000 44 -17.5288 2.00000 45 -17.4309 2.00000 46 -17.4245 2.00000 47 -17.3617 2.00000 48 -17.3617 2.00000 49 -17.2861 2.00000 50 -17.2776 2.00000 51 -17.2148 2.00000 52 -17.2112 2.00000 53 -17.0226 2.00000 54 -17.0132 2.00000 55 -16.4048 2.00000 56 -16.4047 2.00000 57 -16.3434 2.00000 58 -16.3432 2.00000 59 -16.2512 2.00000 60 -16.2461 2.00000 61 -16.2130 2.00000 62 -16.2118 2.00000 63 -16.1837 2.00000 64 -16.1785 2.00000 65 -16.1626 2.00000 66 -16.1596 2.00000 67 -15.7562 2.00000 68 -15.7518 2.00000 69 -15.7397 2.00000 70 -15.7387 2.00000 71 -15.7126 2.00000 72 -15.7076 2.00000 73 -15.2473 2.00000 74 -15.2468 2.00000 75 -15.2163 2.00000 76 -15.2151 2.00000 77 -15.1861 2.00000 78 -15.1843 2.00000 79 -12.5542 2.00000 80 -12.5541 2.00000 81 -12.2215 2.00000 82 -12.1938 2.00000 83 -12.1491 2.00000 84 -12.1098 2.00000 85 -12.0887 2.00000 86 -12.0597 2.00000 87 -12.0421 2.00000 88 -12.0349 2.00000 89 -12.0043 2.00000 90 -12.0032 2.00000 91 -11.8592 2.00000 92 -11.7805 2.00000 93 -11.6887 2.00000 94 -11.6860 2.00000 95 -11.6528 2.00000 96 -11.6482 2.00000 97 -11.6355 2.00000 98 -11.6182 2.00000 99 -11.5440 2.00000 100 -11.5413 2.00000 101 -11.5374 2.00000 102 -11.5143 2.00000 103 -11.3696 2.00000 104 -11.3637 2.00000 105 -11.3455 2.00000 106 -11.3434 2.00000 107 -11.1677 2.00000 108 -11.1490 2.00000 109 -11.0580 2.00000 110 -10.9260 2.00000 111 -10.9080 2.00000 112 -10.7916 2.00000 113 -10.7296 2.00000 114 -10.7294 2.00000 115 -10.3147 2.00000 116 -10.2817 2.00000 117 -10.0690 2.00000 118 -10.0104 2.00000 119 -9.5007 2.00000 120 -9.4643 2.00000 121 -9.4432 2.00000 122 -9.4116 2.00000 123 -9.2922 2.00000 124 -9.2309 2.00000 125 -9.1278 2.00000 126 -9.1175 2.00000 127 -9.1117 2.00000 128 -9.0117 2.00000 129 -8.9658 2.00000 130 -8.9113 2.00000 131 -8.8955 2.00000 132 -8.8750 2.00000 133 -8.8375 2.00000 134 -8.8354 2.00000 135 -8.8133 2.00000 136 -8.8032 2.00000 137 -8.6146 2.00000 138 -8.5932 2.00000 139 -8.5506 2.00000 140 -8.4745 2.00000 141 -8.4069 2.00000 142 -8.3964 2.00000 143 -8.3053 2.00000 144 -8.1996 2.00000 145 -8.1488 2.00000 146 -8.1434 2.00000 147 -8.0576 2.00000 148 -8.0470 2.00000 149 -8.0102 2.00000 150 -7.9089 2.00000 151 -7.2496 2.00000 152 -7.2350 2.00000 153 -7.1086 2.00000 154 -7.1053 2.00000 155 -6.9743 2.00000 156 -6.9658 2.00000 157 -6.8100 2.00000 158 -6.7846 2.00000 159 -6.7421 2.00000 160 -6.7204 2.00000 161 -6.5086 2.00000 162 -6.4864 2.00000 163 -6.4325 2.00000 164 -6.4086 2.00000 165 -6.3616 2.00000 166 -6.3453 2.00000 167 -6.3143 2.00000 168 -6.2962 2.00000 169 -6.2329 2.00000 170 -6.1961 2.00000 171 -6.0858 2.00000 172 -6.0804 2.00000 173 -6.0057 2.00000 174 -5.9197 2.00000 175 -5.8809 2.00000 176 -5.8598 2.00000 177 -5.8435 2.00000 178 -5.8239 2.00000 179 -5.8035 2.00000 180 -5.7099 2.00000 181 -5.6870 2.00000 182 -5.6802 2.00000 183 -5.6759 2.00000 184 -5.6531 2.00000 185 -5.6467 2.00000 186 -5.6319 2.00000 187 -5.6102 2.00000 188 -5.6084 2.00000 189 -5.5815 2.00000 190 -5.5568 2.00000 191 -5.5521 2.00000 192 -5.5359 2.00000 193 -5.5304 2.00000 194 -5.5074 2.00000 195 -5.4845 2.00000 196 -5.4744 2.00000 197 -5.4738 2.00000 198 -5.4388 2.00000 199 -5.4322 2.00000 200 -5.4203 2.00000 201 -5.4055 2.00000 202 -5.3995 2.00000 203 -5.3886 2.00000 204 -5.3875 2.00000 205 -5.3757 2.00000 206 -5.3731 2.00000 207 -5.3611 2.00000 208 -5.3430 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0.817E+01 -.693E+02 -.117E+03 -.873E+01 0.764E+02 0.120E+03 0.551E+00 -.702E+01 -.282E+01 -.134E-03 -.103E-02 0.189E-03 0.817E+01 0.693E+02 -.117E+03 -.873E+01 -.764E+02 0.120E+03 0.551E+00 0.702E+01 -.282E+01 -.134E-03 0.103E-02 0.189E-03 ----------------------------------------------------------------------------------------------- -.330E+02 0.367E-10 -.113E+03 0.217E-12 -.398E-12 -.365E-11 0.330E+02 0.000E+00 0.113E+03 0.641E-02 -.708E-12 0.559E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.04667 2.22888 4.08534 0.009876 0.002065 -0.007274 12.10617 7.32212 4.08534 0.009876 -0.002065 -0.007274 1.24511 7.01198 6.47144 -0.010072 0.002506 0.014830 9.30461 2.53902 6.47144 -0.010072 -0.002506 0.014830 1.41982 7.24494 10.70403 -0.004007 0.008744 0.010904 9.47932 2.30606 10.70403 -0.004007 -0.008744 0.010904 4.05387 2.35197 8.50750 -0.002359 -0.012466 0.003801 12.11337 7.19903 8.50750 -0.002359 0.012466 0.003801 6.79855 7.22885 5.14012 -0.004175 0.011483 0.015985 14.85805 2.32215 5.14012 -0.004175 -0.011483 0.015985 6.79639 7.25126 12.12201 0.003413 -0.001728 -0.007044 14.85589 2.29974 12.12201 0.003413 0.001728 -0.007044 11.91031 2.35712 8.40634 0.011694 -0.002138 0.000281 3.85081 7.19388 8.40634 0.011694 0.002138 0.000281 2.44501 9.20065 4.60373 0.010038 0.014084 -0.003712 10.50451 0.35035 4.60373 0.010038 -0.014084 -0.003712 2.84996 5.06149 12.25230 -0.001843 0.003680 0.013545 10.90946 4.48951 12.25230 -0.001843 -0.003680 0.013545 2.65469 4.79848 4.74619 0.006479 -0.008263 -0.017986 10.71419 4.75252 4.74619 0.006479 0.008263 -0.017986 2.48226 0.18811 12.29407 0.002186 -0.010684 -0.014917 10.54176 9.36289 12.29407 0.002186 0.010684 -0.014917 6.95769 2.84096 4.37624 -0.010073 -0.010335 0.001502 15.01719 6.71004 4.37624 -0.010073 0.010335 0.001502 6.69940 2.45236 12.04380 -0.008839 -0.002423 -0.014967 14.75890 7.09864 12.04380 -0.008839 0.002423 -0.014967 0.24833 9.40204 8.45506 -0.005882 -0.021545 0.000422 8.30783 0.14896 8.45506 -0.005882 0.021545 0.000422 0.20107 4.95787 8.65923 -0.011261 0.005351 0.001219 8.26057 4.59313 8.65923 -0.011261 -0.005351 0.001219 1.92822 2.40424 8.21725 0.044818 0.011901 -0.019043 9.98772 7.14676 8.21725 0.044818 -0.011901 -0.019043 6.12043 2.29287 8.29131 0.012398 0.037795 0.003728 14.17993 7.25813 8.29131 0.012398 -0.037795 0.003728 4.00776 4.12839 7.46333 -0.015542 0.000985 -0.007092 12.06726 5.42261 7.46333 -0.015542 -0.000985 -0.007092 3.87025 0.61488 9.56829 -0.027350 -0.005989 -0.001023 11.92975 8.93612 9.56829 -0.027350 0.005989 -0.001023 4.15679 1.11253 6.73224 -0.049016 0.004625 -0.015365 12.21629 8.43847 6.73224 -0.049016 -0.004625 -0.015365 4.34217 3.37037 10.23474 -0.065687 0.047443 0.014480 12.40167 6.18063 10.23474 -0.065687 -0.047443 0.014480 7.75409 6.01820 3.65366 -0.078340 -0.037699 -0.020360 15.81359 3.53280 3.65366 -0.078340 0.037699 -0.020360 7.56075 8.45169 13.72519 -0.055826 0.026188 0.029796 15.62025 1.09931 13.72519 -0.055826 -0.026188 0.029796 4.87931 7.00531 4.39873 0.031961 -0.063030 0.014389 12.93881 2.54569 4.39873 0.031961 0.063030 0.014389 4.79866 7.47654 12.69318 -0.014008 -0.042645 -0.004631 12.85816 2.07446 12.69318 -0.014008 0.042645 -0.004631 6.96482 9.02436 3.95391 -0.003346 0.010271 0.037408 15.02432 0.52664 3.95391 -0.003346 -0.010271 0.037408 6.66479 5.42530 13.15819 -0.003175 0.059976 -0.008179 14.72429 4.12570 13.15819 -0.003175 -0.059976 -0.008179 6.06260 8.46091 6.69800 -0.091768 -0.034233 -0.022889 14.12210 1.09009 6.69800 -0.091768 0.034233 -0.022889 6.28094 6.37948 10.33073 0.013279 0.012196 0.038729 14.34044 3.17152 10.33073 0.013279 -0.012196 0.038729 8.75051 7.59935 5.74666 0.004282 0.002971 0.013129 0.69101 1.95165 5.74666 0.004282 -0.002971 0.013129 8.80994 6.86150 11.67491 0.026756 0.028367 -0.005158 0.75044 2.68950 11.67491 0.026756 -0.028367 -0.005158 6.60504 5.47115 6.20885 0.000520 -0.005483 -0.042307 14.66454 4.07985 6.20885 0.000520 0.005483 -0.042307 6.72370 9.05360 11.09317 0.003855 -0.011222 -0.049930 14.78320 0.49740 11.09317 0.003855 0.011222 -0.049930 9.51621 6.31798 8.49605 -0.020731 -0.039477 0.043268 1.45671 3.23302 8.49605 -0.020731 0.039477 0.043268 9.50011 7.90843 8.61967 -0.024057 0.030881 0.026110 1.44061 1.64257 8.61967 -0.024057 -0.030881 0.026110 6.63331 3.09984 8.53142 -0.018483 -0.013024 -0.011461 14.69281 6.45116 8.53142 -0.018483 0.013024 -0.011461 6.71367 1.53660 8.51606 -0.004306 0.003753 -0.000140 14.77317 8.01440 8.51606 -0.004306 -0.003753 -0.000140 11.62950 5.23252 6.59378 -0.004161 0.013773 0.016202 3.57000 4.31848 6.59378 -0.004161 -0.013773 0.016202 11.57374 8.98343 10.49890 0.011642 -0.004202 -0.019522 3.51424 0.56757 10.49890 0.011642 0.004202 -0.019522 4.10117 5.00191 7.90577 -0.014278 0.002670 -0.012276 12.16067 4.54909 7.90577 -0.014278 -0.002670 -0.012276 3.87346 9.24549 9.22057 -0.003538 -0.004325 -0.007368 11.93296 0.30551 9.22057 -0.003538 0.004325 -0.007368 11.84367 5.60340 10.83402 0.024121 0.028303 -0.042095 3.78417 3.94760 10.83402 0.024121 -0.028303 -0.042095 11.49292 8.98848 6.33567 0.021008 -0.011115 0.000081 3.43342 0.56252 6.33567 0.021008 0.011115 0.000081 5.08441 3.04580 10.81380 0.028844 -0.012357 0.018639 13.14391 6.50520 10.81380 0.028844 0.012357 0.018639 4.93920 0.51254 6.70829 0.030071 -0.003408 0.001731 12.99870 9.03846 6.70829 0.030071 0.003408 0.001731 0.42493 0.83461 13.51272 0.042765 -0.017326 -0.011897 8.48443 8.71639 13.51272 0.042765 0.017326 -0.011897 0.58148 3.77638 4.00964 0.050026 -0.006269 0.019987 8.64098 5.77462 4.00964 0.050026 0.006269 0.019987 7.33838 5.14056 3.49195 0.038207 0.051135 0.006642 15.39788 4.41044 3.49195 0.038207 -0.051135 0.006642 7.09460 9.29278 13.88842 0.012692 -0.027732 -0.010201 15.15410 0.25822 13.88842 0.012692 0.027732 -0.010201 12.33779 3.32501 4.53337 0.026788 -0.014439 -0.009221 4.27829 6.22599 4.53337 0.026788 0.014439 -0.009221 12.28823 1.27185 12.64704 -0.006661 -0.007578 -0.005322 4.22873 8.27915 12.64704 -0.006661 0.007578 -0.005322 4.17898 6.70201 12.58678 0.033802 0.029435 0.003409 12.23848 2.84899 12.58678 0.033802 -0.029435 0.003409 4.26550 7.77091 4.33760 -0.033644 0.047942 -0.010990 12.32500 1.78009 4.33760 -0.033644 -0.047942 -0.010990 5.85452 5.33535 13.68898 -0.020141 -0.001524 0.006286 13.91402 4.21565 13.68898 -0.020141 0.001524 0.006286 7.55268 8.97172 3.18126 0.018186 0.003716 -0.010480 15.61218 0.57928 3.18126 0.018186 -0.003716 -0.010480 6.79289 4.52901 12.75292 0.002541 -0.052514 -0.021752 14.85239 5.02199 12.75292 0.002541 0.052514 -0.021752 7.03071 0.41018 4.25975 0.017103 -0.008218 -0.002587 15.09021 9.14082 4.25975 0.017103 0.008218 -0.002587 5.45984 6.54603 9.81905 -0.019685 -0.001543 -0.018690 13.51934 3.00497 9.81905 -0.019685 0.001543 -0.018690 5.38420 7.99075 7.27075 0.033164 0.011386 -0.000718 13.44370 1.56025 7.27075 0.033164 -0.011386 -0.000718 6.83934 5.74159 9.83370 0.025496 -0.022218 -0.024936 14.89884 3.80941 9.83370 0.025496 0.022218 -0.024936 6.78405 8.78238 7.30423 0.065123 0.021358 0.056087 14.84355 0.76862 7.30423 0.065123 -0.021358 0.056087 9.32575 6.05967 11.94098 0.000131 -0.002342 0.000866 1.26625 3.49133 11.94098 0.000131 0.002342 0.000866 9.20953 8.41754 5.42628 0.000736 0.005085 -0.014309 1.15003 1.13346 5.42628 0.000736 -0.005085 -0.014309 9.17983 7.36427 6.60944 0.009130 -0.007792 -0.016046 1.12033 2.18673 6.60944 0.009130 0.007792 -0.016046 9.44091 7.62181 11.79596 -0.033830 -0.022932 0.003877 1.38141 1.92919 11.79596 -0.033830 0.022932 0.003877 7.09802 5.25375 7.04289 0.006458 0.014134 0.022003 15.15752 4.29725 7.04289 0.006458 -0.014134 0.022003 7.18121 9.13344 10.22621 -0.017290 0.000852 0.039719 15.24071 0.41756 10.22621 -0.017290 -0.000852 0.039719 6.59192 4.62291 5.69663 0.006313 0.022455 0.024304 14.65142 4.92809 5.69663 0.006313 -0.022455 0.024304 6.66764 0.42842 11.45173 -0.002528 0.013564 0.008529 14.72714 9.12258 11.45173 -0.002528 -0.013564 0.008529 ----------------------------------------------------------------------------------- total drift: -0.016127 0.000000 0.034139 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2616350685 eV energy without entropy= -648.2616350685 energy(sigma->0) = -648.26163507 d Force = 0.1106615E-02[-0.136E-02, 0.357E-02] d Energy = 0.1138347E-02-0.317E-04 d Force =-0.6271895E+01[-0.628E+01,-0.627E+01] d Ewald =-0.6271894E+01-0.958E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.001138 1 .order -0.001107 -0.003568 0.001355 (g-gl).g = 0.357E-02 g.g = 0.357E-02 gl.gl = 0.000E+00 g(Force) = 0.357E-02 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.72477 (harmonic = 0.72477) maximal distance =0.00114134 next E = -648.261790 (d E = -0.00129) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1891308E-03 (-0.3770176E-02) number of electron 480.0000014 magnetization augmentation part 17.4897237 magnetization free energy = -0.640586111623E+03 energy without entropy= -0.640586111623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7787307E-04 (-0.9476018E-04) number of electron 480.0000014 magnetization augmentation part 17.4898503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7360 0.7360 free energy = -0.640586189496E+03 energy without entropy= -0.640586189496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7821996E-05 (-0.2002682E-05) number of electron 480.0000014 magnetization augmentation part 17.4898503 magnetization free energy = -0.640586181674E+03 energy without entropy= -0.640586181674E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0851 2 -40.0851 3 -39.5606 4 -39.5606 5 -39.0488 6 -39.0488 7 -43.0201 8 -43.0201 9 -43.6482 10 -43.6482 11 -42.7381 12 -42.7381 13 -97.7028 14 -97.7028 15 -97.7483 16 -97.7483 17 -96.5784 18 -96.5784 19 -97.5758 20 -97.5758 21 -96.8429 22 -96.8429 23 -97.4302 24 -97.4302 25 -96.6666 26 -96.6666 27 -97.9000 28 -97.9000 29 -97.8059 30 -97.8059 31 -79.7160 32 -79.7160 33 -79.2003 34 -79.2003 35 -79.1082 36 -79.1082 37 -78.8864 38 -78.8864 39 -79.6637 40 -79.6637 41 -78.4032 42 -78.4032 43 -79.7014 44 -79.7014 45 -79.1681 46 -79.1681 47 -79.5132 48 -79.5132 49 -78.7140 50 -78.7140 51 -80.1800 52 -80.1800 53 -78.8888 54 -78.8888 55 -79.7836 56 -79.7836 57 -78.8652 58 -78.8652 59 -79.4777 60 -79.4777 61 -78.6458 62 -78.6458 63 -79.3534 64 -79.3534 65 -78.6435 66 -78.6435 67 -42.9122 68 -42.9122 69 -42.9999 70 -42.9999 71 -42.7587 72 -42.7587 73 -42.7396 74 -42.7396 75 -42.5017 76 -42.5017 77 -42.0258 78 -42.0258 79 -42.6685 80 -42.6685 81 -42.4989 82 -42.4989 83 -41.5175 84 -41.5175 85 -43.0922 86 -43.0922 87 -41.6600 88 -41.6600 89 -43.1996 90 -43.1996 91 -42.6268 92 -42.6268 93 -43.1112 94 -43.1112 95 -43.2651 96 -43.2651 97 -43.0316 98 -43.0316 99 -42.7714 100 -42.7714 101 -42.2069 102 -42.2069 103 -41.9341 104 -41.9341 105 -43.0531 106 -43.0531 107 -42.8227 108 -42.8227 109 -44.0671 110 -44.0671 111 -42.0805 112 -42.0805 113 -43.5167 114 -43.5167 115 -42.4524 116 -42.4524 117 -42.8252 118 -42.8252 119 -42.4181 120 -42.4181 121 -43.0011 122 -43.0011 123 -42.0114 124 -42.0114 125 -42.9033 126 -42.9033 127 -42.8661 128 -42.8661 129 -41.9622 130 -41.9622 131 -42.7128 132 -42.7128 133 -42.3294 134 -42.3294 135 -42.8119 136 -42.8119 137 -41.9284 138 -41.9284 E-fermi : -3.9509 XC(G=0): -3.6515 alpha+bet : -2.6498 Fermi energy: -3.9508835638 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8053 2.00000 2 -32.8053 2.00000 3 -32.2777 2.00000 4 -32.2777 2.00000 5 -31.7675 2.00000 6 -31.7675 2.00000 7 -24.8137 2.00000 8 -24.8132 2.00000 9 -24.4930 2.00000 10 -24.4612 2.00000 11 -24.4309 2.00000 12 -24.3854 2.00000 13 -24.3441 2.00000 14 -24.3430 2.00000 15 -24.1991 2.00000 16 -24.1868 2.00000 17 -24.0887 2.00000 18 -24.0874 2.00000 19 -23.9752 2.00000 20 -23.9684 2.00000 21 -23.9369 2.00000 22 -23.9303 2.00000 23 -23.8656 2.00000 24 -23.8644 2.00000 25 -23.8599 2.00000 26 -23.8597 2.00000 27 -23.7051 2.00000 28 -23.7050 2.00000 29 -23.5877 2.00000 30 -23.5873 2.00000 31 -23.4751 2.00000 32 -23.4751 2.00000 33 -23.4584 2.00000 34 -23.4583 2.00000 35 -23.2665 2.00000 36 -23.2662 2.00000 37 -23.2269 2.00000 38 -23.2245 2.00000 39 -23.1830 2.00000 40 -23.1809 2.00000 41 -22.9234 2.00000 42 -22.9232 2.00000 43 -17.5324 2.00000 44 -17.5292 2.00000 45 -17.4309 2.00000 46 -17.4246 2.00000 47 -17.3614 2.00000 48 -17.3614 2.00000 49 -17.2856 2.00000 50 -17.2771 2.00000 51 -17.2150 2.00000 52 -17.2115 2.00000 53 -17.0222 2.00000 54 -17.0128 2.00000 55 -16.4045 2.00000 56 -16.4044 2.00000 57 -16.3433 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0.820E+01 -.693E+02 -.117E+03 -.876E+01 0.763E+02 0.120E+03 0.553E+00 -.702E+01 -.282E+01 -.661E-03 0.106E-03 -.541E-04 0.820E+01 0.693E+02 -.117E+03 -.876E+01 -.763E+02 0.120E+03 0.553E+00 0.702E+01 -.282E+01 -.661E-03 -.106E-03 -.541E-04 ----------------------------------------------------------------------------------------------- -.329E+02 -.700E-10 -.113E+03 0.586E-13 -.284E-13 0.173E-11 0.329E+02 0.000E+00 0.113E+03 0.645E-01 0.154E-10 0.209E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.04651 2.22885 4.08544 0.010539 0.002138 -0.007352 12.10601 7.32215 4.08544 0.010539 -0.002138 -0.007352 1.24526 7.01194 6.47121 -0.010598 0.002715 0.015958 9.30476 2.53906 6.47121 -0.010598 -0.002715 0.015958 1.41985 7.24479 10.70385 -0.003709 0.009449 0.011581 9.47935 2.30621 10.70385 -0.003709 -0.009449 0.011581 4.05393 2.35220 8.50737 -0.002738 -0.014013 0.005221 12.11343 7.19880 8.50737 -0.002738 0.014013 0.005221 6.79873 7.22877 5.13982 -0.006424 0.010176 0.017872 14.85823 2.32223 5.13982 -0.006424 -0.010176 0.017872 6.79635 7.25124 12.12210 0.003215 -0.000678 -0.007416 14.85585 2.29976 12.12210 0.003215 0.000678 -0.007416 11.91015 2.35717 8.40630 0.012098 -0.002294 0.000902 3.85065 7.19383 8.40630 0.012098 0.002294 0.000902 2.44484 9.20043 4.60379 0.011362 0.014868 -0.004096 10.50434 0.35057 4.60379 0.011362 -0.014868 -0.004096 2.85005 5.06143 12.25205 -0.003273 0.004204 0.014895 10.90955 4.48957 12.25205 -0.003273 -0.004204 0.014895 2.65466 4.79865 4.74649 0.005681 -0.009240 -0.018942 10.71416 4.75235 4.74649 0.005681 0.009240 -0.018942 2.48222 0.18831 12.29427 0.002525 -0.012148 -0.015204 10.54172 9.36269 12.29427 0.002525 0.012148 -0.015204 6.95787 2.84113 4.37622 -0.010936 -0.011263 0.001626 15.01737 6.70987 4.37622 -0.010936 0.011263 0.001626 6.69958 2.45233 12.04403 -0.010199 -0.001358 -0.015857 14.75908 7.09867 12.04403 -0.010199 0.001358 -0.015857 0.24849 9.40234 8.45514 -0.007903 -0.022082 -0.001144 8.30799 0.14866 8.45514 -0.007903 0.022082 -0.001144 0.20124 4.95785 8.65922 -0.011994 0.004354 0.001110 8.26074 4.59315 8.65922 -0.011994 -0.004354 0.001110 1.92863 2.40408 8.21683 0.023783 0.012635 -0.004963 9.98813 7.14692 8.21683 0.023783 -0.012635 -0.004963 6.12050 2.29283 8.29137 0.007050 0.028341 0.001315 14.18000 7.25817 8.29137 0.007050 -0.028341 0.001315 4.00783 4.12862 7.46314 -0.013221 -0.004117 -0.001324 12.06733 5.42238 7.46314 -0.013221 0.004117 -0.001324 3.87054 0.61485 9.56863 -0.027233 -0.003608 -0.008135 11.93004 8.93615 9.56863 -0.027233 0.003608 -0.008135 4.15665 1.11260 6.73233 -0.032584 0.001729 -0.013194 12.21615 8.43840 6.73233 -0.032584 -0.001729 -0.013194 4.34191 3.37057 10.23478 -0.042388 0.030327 0.009686 12.40141 6.18043 10.23478 -0.042388 -0.030327 0.009686 7.75387 6.01803 3.65337 -0.052761 -0.023889 -0.008499 15.81337 3.53297 3.65337 -0.052761 0.023889 -0.008499 7.56041 8.45152 13.72496 -0.032692 0.022066 0.027019 15.61991 1.09948 13.72496 -0.032692 -0.022066 0.027019 4.87944 7.00500 4.39870 0.020163 -0.039686 0.011494 12.93894 2.54600 4.39870 0.020163 0.039686 0.011494 4.79838 7.47635 12.69319 -0.004707 -0.026789 -0.003702 12.85788 2.07465 12.69319 -0.004707 0.026789 -0.003702 6.96469 9.02460 3.95366 0.000757 0.002448 0.032771 15.02419 0.52640 3.95366 0.000757 -0.002448 0.032771 6.66509 5.42556 13.15853 -0.008783 0.037789 -0.014738 14.72459 4.12544 13.15853 -0.008783 -0.037789 -0.014738 6.06235 8.46048 6.69762 -0.061177 -0.014807 -0.007981 14.12185 1.09052 6.69762 -0.061177 0.014807 -0.007981 6.28094 6.37971 10.33097 0.009683 0.003392 0.023174 14.34044 3.17129 10.33097 0.009683 -0.003392 0.023174 8.75039 7.59917 5.74660 0.005220 0.005429 0.010160 0.69089 1.95183 5.74660 0.005220 -0.005429 0.010160 8.81005 6.86168 11.67511 0.017457 0.015970 -0.008163 0.75055 2.68932 11.67511 0.017457 -0.015970 -0.008163 6.60474 5.47078 6.20894 0.007431 0.003536 -0.033122 14.66424 4.08022 6.20894 0.007431 -0.003536 -0.033122 6.72405 9.05361 11.09306 -0.004865 -0.008107 -0.033793 14.78355 0.49739 11.09306 -0.004865 0.008107 -0.033793 9.51605 6.31802 8.49573 -0.012181 -0.029902 0.038466 1.45655 3.23298 8.49573 -0.012181 0.029902 0.038466 9.49992 7.90855 8.61972 -0.014000 0.020459 0.018270 1.44042 1.64245 8.61972 -0.014000 -0.020459 0.018270 6.63328 3.09953 8.53145 -0.013206 -0.003372 -0.008998 14.69278 6.45147 8.53145 -0.013206 0.003372 -0.008998 6.71377 1.53656 8.51607 -0.005201 0.003447 -0.000373 14.77327 8.01444 8.51607 -0.005201 -0.003447 -0.000373 11.62960 5.23253 6.59360 -0.005081 0.009985 0.015759 3.57010 4.31847 6.59360 -0.005081 -0.009985 0.015759 11.57365 8.98348 10.49895 0.010361 -0.003976 -0.015761 3.51415 0.56752 10.49895 0.010361 0.003976 -0.015761 4.10145 5.00186 7.90613 -0.016138 0.002855 -0.016247 12.16095 4.54914 7.90613 -0.016138 -0.002855 -0.016247 3.87351 9.24557 9.22064 -0.003753 -0.004487 -0.007002 11.93301 0.30543 9.22064 -0.003753 0.004487 -0.007002 11.84398 5.60362 10.83407 0.011683 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8.78256 7.30438 0.044976 0.012098 0.037976 14.84367 0.76844 7.30438 0.044976 -0.012098 0.037976 9.32572 6.05970 11.94096 0.000454 -0.002393 0.000804 1.26622 3.49130 11.94096 0.000454 0.002393 0.000804 9.20958 8.41740 5.42662 -0.000586 0.006592 -0.017463 1.15008 1.13360 5.42662 -0.000586 -0.006592 -0.017463 9.17967 7.36457 6.60942 0.010083 -0.011703 -0.011258 1.12017 2.18643 6.60942 0.010083 0.011703 -0.011258 9.44097 7.62163 11.79580 -0.025965 -0.013065 0.005895 1.38147 1.92937 11.79580 -0.025965 0.013065 0.005895 7.09818 5.25355 7.04306 0.001561 0.014315 0.012580 15.15768 4.29745 7.04306 0.001561 -0.014315 0.012580 7.18114 9.13333 10.22624 -0.011247 0.003022 0.028475 15.24064 0.41767 10.22624 -0.011247 -0.003022 0.028475 6.59180 4.62296 5.69637 0.007346 0.015655 0.023352 14.65130 4.92804 5.69637 0.007346 -0.015655 0.023352 6.66761 0.42848 11.45177 -0.001426 0.008647 0.005337 14.72711 9.12252 11.45177 -0.001426 -0.008647 0.005337 ----------------------------------------------------------------------------------- total drift: -0.018680 -0.000000 0.022939 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2618123639 eV energy without entropy= -648.2618123639 energy(sigma->0) = -648.26181236 d Force = 0.1835926E-03[-0.576E-05, 0.373E-03] d Energy = 0.1772954E-03 0.630E-05 d Force = 0.1726874E+01[ 0.173E+01, 0.173E+01] d Ewald = 0.1726874E+01-0.533E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.9226389E-03 (-0.8305507E-02) number of electron 480.0000013 magnetization augmentation part 17.4900278 magnetization free energy = -0.640587112135E+03 energy without entropy= -0.640587112135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1869687E-03 (-0.2089414E-03) number of electron 480.0000013 magnetization augmentation part 17.4899722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7637 0.7637 free energy = -0.640587299103E+03 energy without entropy= -0.640587299103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.1171359E-04 (-0.2727526E-05) number of electron 480.0000013 magnetization augmentation part 17.4899658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 1.0596 1.8429 free energy = -0.640587287390E+03 energy without entropy= -0.640587287390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4544749E-05 (-0.4049395E-05) number of electron 480.0000013 magnetization augmentation part 17.4899658 magnetization free energy = -0.640587282845E+03 energy without entropy= -0.640587282845E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0837 2 -40.0837 3 -39.5610 4 -39.5610 5 -39.0492 6 -39.0492 7 -43.0199 8 -43.0199 9 -43.6472 10 -43.6472 11 -42.7387 12 -42.7387 13 -97.7029 14 -97.7029 15 -97.7484 16 -97.7484 17 -96.5776 18 -96.5776 19 -97.5743 20 -97.5743 21 -96.8441 22 -96.8441 23 -97.4289 24 -97.4289 25 -96.6686 26 -96.6686 27 -97.9008 28 -97.9008 29 -97.8068 30 -97.8068 31 -79.7163 32 -79.7163 33 -79.1997 34 -79.1997 35 -79.1085 36 -79.1085 37 -78.8879 38 -78.8879 39 -79.6620 40 -79.6620 41 -78.4029 42 -78.4029 43 -79.6990 44 -79.6990 45 -79.1685 46 -79.1685 47 -79.5125 48 -79.5125 49 -78.7141 50 -78.7141 51 -80.1802 52 -80.1802 53 -78.8897 54 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0.00000 0.00000 0.00000 0.00000 vdW -9.57596 -8.81930 -8.19424 -0.00000 -0.00000 0.05599 ------------------------------------------------------------------------------------- Total -10.37094 -13.36869 -2.68187 0.00000 0.00000 -0.91751 in kB -4.15115 -5.35105 -1.07346 0.00000 0.00000 -0.36725 external pressure = -3.53 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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-.368E+01 -.495E+00 0.704E+01 -.245E-03 0.492E-04 0.554E-03 -.326E+02 0.680E+01 0.796E+01 0.363E+02 -.732E+01 -.150E+02 -.368E+01 0.495E+00 0.704E+01 -.245E-03 -.492E-04 0.554E-03 0.473E+01 0.661E+02 0.112E+03 -.495E+01 -.727E+02 -.116E+03 0.218E+00 0.663E+01 0.406E+01 -.122E-03 0.707E-03 0.734E-03 0.473E+01 -.661E+02 0.112E+03 -.495E+01 0.727E+02 -.116E+03 0.218E+00 -.663E+01 0.406E+01 -.122E-03 -.707E-03 0.734E-03 0.815E+01 -.693E+02 -.117E+03 -.871E+01 0.763E+02 0.120E+03 0.549E+00 -.701E+01 -.282E+01 -.936E-05 -.276E-03 -.989E-04 0.815E+01 0.693E+02 -.117E+03 -.871E+01 -.763E+02 0.120E+03 0.549E+00 0.701E+01 -.282E+01 -.936E-05 0.276E-03 -.989E-04 ----------------------------------------------------------------------------------------------- -.332E+02 0.881E-10 -.113E+03 -.163E-12 0.568E-13 0.426E-12 0.332E+02 0.000E+00 0.113E+03 -.315E-02 -.179E-10 0.657E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.04683 2.22891 4.08523 0.010203 0.001993 -0.007492 12.10633 7.32209 4.08523 0.010203 -0.001993 -0.007492 1.24494 7.01203 6.47169 -0.009860 0.002054 0.013285 9.30444 2.53897 6.47169 -0.009860 -0.002054 0.013285 1.41977 7.24509 10.70422 -0.003556 0.008225 0.010671 9.47927 2.30591 10.70422 -0.003556 -0.008225 0.010671 4.05383 2.35174 8.50760 -0.002796 -0.009734 0.002590 12.11333 7.19926 8.50760 -0.002796 0.009734 0.002590 6.79842 7.22899 5.14041 -0.002731 0.010659 0.013598 14.85792 2.32201 5.14041 -0.002731 -0.010659 0.013598 6.79644 7.25126 12.12190 0.003199 -0.000958 -0.006142 14.85594 2.29974 12.12190 0.003199 0.000958 -0.006142 11.91049 2.35708 8.40636 0.009791 -0.000880 0.001668 3.85099 7.19392 8.40636 0.009791 0.000880 0.001668 2.44519 9.20088 4.60367 0.009446 0.012287 -0.004194 10.50469 0.35012 4.60367 0.009446 -0.012287 -0.004194 2.84990 5.06156 12.25254 -0.003290 0.003849 0.013900 10.90940 4.48944 12.25254 -0.003290 -0.003849 0.013900 2.65477 4.79833 4.74589 0.004709 -0.008122 -0.017140 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0.006295 -0.007527 4.15647 1.11252 6.73207 -0.021605 0.004409 -0.007683 12.21597 8.43848 6.73207 -0.021605 -0.004409 -0.007683 4.34179 3.37063 10.23484 -0.032549 0.022021 0.008081 12.40129 6.18037 10.23484 -0.032549 -0.022021 0.008081 7.75358 6.01799 3.65365 -0.030819 -0.010635 -0.002930 15.81308 3.53301 3.65365 -0.030819 0.010635 -0.002930 7.56050 8.45198 13.72557 -0.018223 0.006285 0.015354 15.62000 1.09902 13.72557 -0.018223 -0.006285 0.015354 4.87949 7.00497 4.39887 0.018063 -0.023305 0.008975 12.93899 2.54603 4.39887 0.018063 0.023305 0.008975 4.79870 7.47631 12.69313 -0.009866 -0.016410 -0.003059 12.85820 2.07469 12.69313 -0.009866 0.016410 -0.003059 6.96487 9.02431 3.95435 0.006761 0.004634 0.018213 15.02437 0.52669 3.95435 0.006761 -0.004634 0.018213 6.66460 5.42564 13.15792 -0.003998 0.034627 -0.012548 14.72410 4.12536 13.15792 -0.003998 -0.034627 -0.012548 6.06201 8.46089 6.69804 -0.044523 -0.010872 -0.009504 14.12151 1.09011 6.69804 -0.044523 0.010872 -0.009504 6.28105 6.37945 10.33091 0.010197 0.003866 0.021820 14.34055 3.17155 10.33091 0.010197 -0.003866 0.021820 8.75061 7.59946 5.74680 -0.000830 0.004389 0.005974 0.69111 1.95154 5.74680 -0.000830 -0.004389 0.005974 8.81010 6.86162 11.67476 0.016247 0.013027 -0.004484 0.75060 2.68938 11.67476 0.016247 -0.013027 -0.004484 6.60521 5.47131 6.20845 0.006337 -0.000052 -0.018635 14.66471 4.07969 6.20845 0.006337 0.000052 -0.018635 6.72353 9.05350 11.09284 -0.006141 -0.000824 -0.023185 14.78303 0.49750 11.09284 -0.006141 0.000824 -0.023185 9.51612 6.31763 8.49658 -0.014485 -0.028000 0.038871 1.45662 3.23337 8.49658 -0.014485 0.028000 0.038871 9.50002 7.90862 8.61986 -0.015272 0.016920 0.018382 1.44052 1.64238 8.61986 -0.015272 -0.016920 0.018382 6.63317 3.09990 8.53131 -0.011048 -0.002206 -0.007636 14.69267 6.45110 8.53131 -0.011048 0.002206 -0.007636 6.71358 1.53665 8.51605 -0.006607 0.008846 -0.001211 14.77308 8.01435 8.51605 -0.006607 -0.008846 -0.001211 11.62941 5.23263 6.59402 -0.007463 0.014476 0.008946 3.56991 4.31837 6.59402 -0.007463 -0.014476 0.008946 11.57389 8.98338 10.49870 0.008787 -0.003305 -0.013296 3.51439 0.56762 10.49870 0.008787 0.003305 -0.013296 4.10090 5.00196 7.90548 -0.013399 0.002462 -0.009827 12.16040 4.54904 7.90548 -0.013399 -0.002462 -0.009827 3.87341 9.24542 9.22046 -0.003689 -0.004271 -0.007102 11.93291 0.30558 9.22046 -0.003689 0.004271 -0.007102 11.84370 5.60351 10.83365 0.011256 0.014759 -0.026527 3.78420 3.94749 10.83365 0.011256 -0.014759 -0.026527 11.49299 8.98843 6.33558 0.011822 -0.002606 -0.005128 3.43349 0.56257 6.33558 0.011822 0.002606 -0.005128 5.08464 3.04569 10.81389 0.011711 -0.003872 0.007543 13.14414 6.50531 10.81389 0.011711 0.003872 0.007543 4.93952 0.51266 6.70834 0.014359 0.005444 0.001066 12.99902 9.03834 6.70834 0.014359 -0.005444 0.001066 0.42528 0.83453 13.51259 0.016889 -0.012228 -0.005397 8.48478 8.71647 13.51259 0.016889 0.012228 -0.005397 0.58184 3.77616 4.00977 0.021403 -0.013065 0.008750 8.64134 5.77484 4.00977 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0.41008 4.25960 0.015152 0.001305 0.003726 15.09056 9.14092 4.25960 0.015152 -0.001305 0.003726 5.45977 6.54599 9.81894 -0.009885 -0.003136 -0.012051 13.51927 3.00501 9.81894 -0.009885 0.003136 -0.012051 5.38452 7.99075 7.27088 0.018858 0.002498 0.009747 13.44402 1.56025 7.27088 0.018858 -0.002498 0.009747 6.83960 5.74145 9.83350 0.017635 -0.013050 -0.016932 14.89910 3.80955 9.83350 0.017635 0.013050 -0.016932 6.78450 8.78246 7.30461 0.038271 0.010661 0.033375 14.84400 0.76854 7.30461 0.038271 -0.010661 0.033375 9.32577 6.05963 11.94099 -0.000818 0.000995 -0.000124 1.26627 3.49137 11.94099 -0.000818 -0.000995 -0.000124 9.20951 8.41766 5.42597 0.000514 0.001636 -0.010871 1.15001 1.13334 5.42597 0.000514 -0.001636 -0.010871 9.18000 7.36405 6.60932 0.012091 -0.006824 -0.012649 1.12050 2.18695 6.60932 0.012091 0.006824 -0.012649 9.44061 7.62173 11.79607 -0.023058 -0.012303 0.005142 1.38111 1.92927 11.79607 -0.023058 0.012303 0.005142 7.09799 5.25396 7.04297 0.000707 0.017321 0.012860 15.15749 4.29704 7.04297 0.000707 -0.017321 0.012860 7.18111 9.13351 10.22652 -0.007352 0.001843 0.020109 15.24061 0.41749 10.22652 -0.007352 -0.001843 0.020109 6.59204 4.62307 5.69697 0.005282 0.010796 0.014773 14.65154 4.92793 5.69697 0.005282 -0.010796 0.014773 6.66763 0.42849 11.45177 -0.002347 0.003208 0.004572 14.72713 9.12251 11.45177 -0.002347 -0.003208 0.004572 ----------------------------------------------------------------------------------- total drift: -0.004775 0.000000 0.026837 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2629619225 eV energy without entropy= -648.2629619225 energy(sigma->0) = -648.26296192 d Force = 0.1139793E-02[ 0.971E-03, 0.131E-02] d Energy = 0.1149559E-02-0.977E-05 d Force =-0.2453508E+01[-0.245E+01,-0.245E+01] d Ewald =-0.2453507E+01-0.112E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001150 1 .order -0.001140 -0.001309 -0.000971 (g-gl).g = 0.566E-02 g.g = 0.568E-02 gl.gl = 0.357E-02 g(Force) = 0.568E-02 g(Stress)= 0.000E+00 ortho = 0.209E-04 gamma = 1.58532 trial = 0.22919 opt step = 0.88699 (harmonic = 0.88699) maximal distance =0.00330915 next E = -648.264345 (d E = -0.00253) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2077917E-03 (-0.6799512E-01) number of electron 480.0000013 magnetization augmentation part 17.4905068 magnetization free energy = -0.640587495182E+03 energy without entropy= -0.640587495182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1473313E-02 (-0.1665365E-02) number of electron 480.0000013 magnetization augmentation part 17.4902934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7695 0.7695 free energy = -0.640588968495E+03 energy without entropy= -0.640588968495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9368203E-04 (-0.2433663E-04) number of electron 480.0000013 magnetization augmentation part 17.4902227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4582 1.0668 1.8497 free energy = -0.640588874813E+03 energy without entropy= -0.640588874813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4463457E-04 (-0.3403846E-04) number of electron 480.0000013 magnetization augmentation part 17.4901734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2514 2.0091 1.0751 0.6699 free energy = -0.640588830178E+03 energy without entropy= -0.640588830178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3323701E-05 (-0.6293414E-05) number of electron 480.0000013 magnetization augmentation part 17.4901734 magnetization free energy = -0.640588833502E+03 energy without entropy= -0.640588833502E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0776 2 -40.0776 3 -39.5627 4 -39.5627 5 -39.0506 6 -39.0506 7 -43.0187 8 -43.0187 9 -43.6438 10 -43.6438 11 -42.7416 12 -42.7416 13 -97.7040 14 -97.7040 15 -97.7479 16 -97.7479 17 -96.5764 18 -96.5764 19 -97.5699 20 -97.5699 21 -96.8487 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----------------------------------------------------------------------------------------------- -.339E+02 0.407E-10 -.113E+03 -.345E-12 -.711E-13 0.554E-12 0.339E+02 0.000E+00 0.113E+03 -.349E-01 -.200E-11 0.178E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.04775 2.22911 4.08462 0.008086 0.001419 -0.006750 12.10725 7.32189 4.08462 0.008086 -0.001419 -0.006750 1.24400 7.01227 6.47309 -0.006007 0.000176 0.006676 9.30350 2.53873 6.47309 -0.006007 -0.000176 0.006676 1.41954 7.24595 10.70526 -0.002889 0.004373 0.008565 9.47904 2.30505 10.70526 -0.002889 -0.004373 0.008565 4.05352 2.35043 8.50826 -0.002286 0.003605 -0.005717 12.11302 7.20057 8.50826 -0.002286 -0.003605 -0.005717 6.79753 7.22960 5.14210 0.007975 0.012462 0.001272 14.85703 2.32140 5.14210 0.007975 -0.012462 0.001272 6.79670 7.25132 12.12130 0.002764 -0.002425 -0.002914 14.85620 2.29968 12.12130 0.002764 0.002425 -0.002914 11.91147 2.35682 8.40654 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0.003580 -0.012903 0.008407 1.14980 1.13260 5.42411 0.003580 0.012903 0.008407 9.18095 7.36255 6.60902 0.018128 0.007459 -0.017011 1.12145 2.18845 6.60902 0.018128 -0.007459 -0.017011 9.43956 7.62202 11.79685 -0.014886 -0.011184 0.002354 1.38006 1.92898 11.79685 -0.014886 0.011184 0.002354 7.09743 5.25514 7.04274 -0.000031 0.026275 0.014136 15.15693 4.29586 7.04274 -0.000031 -0.026275 0.014136 7.18104 9.13402 10.22732 0.003228 -0.001157 -0.003682 15.24054 0.41698 10.22732 0.003228 0.001157 -0.003682 6.59273 4.62337 5.69870 0.000699 -0.002164 -0.009920 14.65223 4.92763 5.69870 0.000699 0.002164 -0.009920 6.66770 0.42854 11.45178 -0.005483 -0.011684 0.002347 14.72720 9.12246 11.45178 -0.005483 0.011684 0.002347 ----------------------------------------------------------------------------------- total drift: -0.007774 0.000000 0.033997 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2646413421 eV energy without entropy= -648.2646413421 energy(sigma->0) = -648.26464134 d Force = 0.1642666E-02[ 0.499E-03, 0.279E-02] d Energy = 0.1679420E-02-0.368E-04 d Force =-0.7029974E+01[-0.702E+01,-0.704E+01] d Ewald =-0.7029976E+01 0.249E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4329834E-04 (-0.3229110E-02) number of electron 480.0000013 magnetization augmentation part 17.4902544 magnetization free energy = -0.640588786880E+03 energy without entropy= -0.640588786880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.7256091E-04 (-0.8429912E-04) number of electron 480.0000013 magnetization augmentation part 17.4902133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7942 0.7942 free energy = -0.640588859441E+03 energy without entropy= -0.640588859441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.4060083E-05 (-0.9938525E-06) number of electron 480.0000013 magnetization augmentation part 17.4902133 magnetization free energy = -0.640588855380E+03 energy without entropy= -0.640588855380E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0761 2 -40.0761 3 -39.5629 4 -39.5629 5 -39.0513 6 -39.0513 7 -43.0185 8 -43.0185 9 -43.6430 10 -43.6430 11 -42.7426 12 -42.7426 13 -97.7041 14 -97.7041 15 -97.7475 16 -97.7475 17 -96.5766 18 -96.5766 19 -97.5687 20 -97.5687 21 -96.8498 22 -96.8498 23 -97.4242 24 -97.4242 25 -96.6753 26 -96.6753 27 -97.9025 28 -97.9025 29 -97.8096 30 -97.8096 31 -79.7131 32 -79.7131 33 -79.1976 34 -79.1976 35 -79.1116 36 -79.1116 37 -78.8960 38 -78.8960 39 -79.6542 40 -79.6542 41 -78.4013 42 -78.4013 43 -79.6888 44 -79.6888 45 -79.1670 46 -79.1670 47 -79.5098 48 -79.5098 49 -78.7188 50 -78.7188 51 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0.001 -0.000 0.001 0.002 0.002 -0.000 0.002 0.001 0.010 -0.112 0.001 -0.009 0.099 0.002 -0.000 -0.001 0.002 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1228204 Edisp (eV): -7.67583 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 95456.88585 96377.63794************ 0.00000 0.00000 146.99154 Hartree102956.33894103182.46310-95878.64211 -0.00000 -0.00000 92.07313 E(xc) -2037.90386 -2033.33099 -2041.60771 -0.00000 -0.00000 0.49452 Local ************************196283.83660 0.00000 -0.00000 -231.29850 n-local 79.78211 82.88383 76.96107 -0.00000 0.00000 -0.31345 augment -43.37168 -55.98046 -34.20412 0.00000 0.00000 -0.37691 Kinetic 8297.74311 8088.54507 8464.87913 0.00000 0.00000 -8.65802 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.57716 -8.81714 -8.19801 -0.00000 -0.00000 0.05581 ------------------------------------------------------------------------------------- Total -10.58861 -13.27547 -2.52509 0.00000 0.00000 -1.03188 in kB -4.23828 -5.31374 -1.01071 0.00000 0.00000 -0.41303 external pressure = -3.52 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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0.028560 0.013374 15.15680 4.29560 7.04269 -0.000876 -0.028560 0.013374 7.18103 9.13413 10.22749 0.005426 -0.001935 -0.008568 15.24053 0.41687 10.22749 0.005426 0.001935 -0.008568 6.59289 4.62343 5.69907 -0.000448 -0.003996 -0.014719 14.65239 4.92757 5.69907 -0.000448 0.003996 -0.014719 6.66771 0.42855 11.45178 -0.006101 -0.015319 0.001811 14.72721 9.12245 11.45178 -0.006101 0.015319 0.001811 ----------------------------------------------------------------------------------- total drift: -0.010649 -0.000000 0.034265 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2646893381 eV energy without entropy= -648.2646893381 energy(sigma->0) = -648.26468934 d Force = 0.5389977E-04[-0.123E-05, 0.109E-03] d Energy = 0.4799601E-04 0.590E-05 d Force =-0.1532669E+01[-0.153E+01,-0.153E+01] d Ewald =-0.1532669E+01-0.612E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6938960E-03 (-0.1881707E-01) number of electron 480.0000013 magnetization augmentation part 17.4892854 magnetization free energy = -0.640589553337E+03 energy without entropy= -0.640589553337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4389525E-03 (-0.4991758E-03) number of electron 480.0000013 magnetization augmentation part 17.4893930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7617 0.7617 free energy = -0.640589992289E+03 energy without entropy= -0.640589992289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3236056E-04 (-0.9227609E-05) number of electron 480.0000013 magnetization augmentation part 17.4894268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2828 1.2828 1.2828 free energy = -0.640589959929E+03 energy without entropy= -0.640589959929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1332058E-04 (-0.6185245E-05) number of electron 480.0000013 magnetization augmentation part 17.4892821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3457 1.9861 1.1765 0.8744 free energy = -0.640589946608E+03 energy without entropy= -0.640589946608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.2261600E-05 (-0.1299555E-05) number of electron 480.0000013 magnetization augmentation part 17.4892821 magnetization free energy = -0.640589948870E+03 energy without entropy= -0.640589948870E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0722 2 -40.0722 3 -39.5645 4 -39.5645 5 -39.0521 6 -39.0521 7 -43.0177 8 -43.0177 9 -43.6396 10 -43.6396 11 -42.7445 12 -42.7445 13 -97.7057 14 -97.7057 15 -97.7461 16 -97.7461 17 -96.5752 18 -96.5752 19 -97.5665 20 -97.5665 21 -96.8501 22 -96.8501 23 -97.4242 24 -97.4242 25 -96.6783 26 -96.6783 27 -97.9043 28 -97.9043 29 -97.8124 30 -97.8124 31 -79.7104 32 -79.7104 33 -79.1979 34 -79.1979 35 -79.1122 36 -79.1122 37 -78.8975 38 -78.8975 39 -79.6512 40 -79.6512 41 -78.4034 42 -78.4034 43 -79.6855 44 -79.6855 45 -79.1692 46 -79.1692 47 -79.5085 48 -79.5085 49 -78.7203 50 -78.7203 51 -80.1806 52 -80.1806 53 -78.8916 54 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0.004021 0.012867 0.004329 7.34064 5.14088 3.49133 0.017163 0.010721 0.003756 15.40014 4.41012 3.49133 0.017163 -0.010721 0.003756 7.09271 9.29355 13.88795 0.030280 -0.017947 -0.010354 15.15221 0.25745 13.88795 0.030280 0.017947 -0.010354 12.34071 3.32633 4.53245 0.005457 -0.015327 -0.007853 4.28121 6.22467 4.53245 0.005457 0.015327 -0.007853 12.28789 1.27297 12.64623 0.001057 -0.012025 -0.004440 4.22839 8.27803 12.64623 0.001057 0.012025 -0.004440 4.18083 6.70297 12.58672 0.007856 -0.016427 -0.000512 12.24033 2.84803 12.58672 0.007856 0.016427 -0.000512 4.26582 7.77244 4.33628 -0.003033 -0.015845 -0.002477 12.32532 1.77856 4.33628 -0.003033 0.015845 -0.002477 5.85347 5.33589 13.68859 0.004248 0.001603 -0.012590 13.91297 4.21511 13.68859 0.004248 -0.001603 -0.012590 7.55303 8.97392 3.18353 0.015981 -0.033242 -0.019434 15.61253 0.57708 3.18353 0.015981 0.033242 -0.019434 6.79266 4.52744 12.75236 -0.009651 0.007798 -0.000082 14.85216 5.02356 12.75236 -0.009651 -0.007798 -0.000082 7.03454 0.40983 4.25852 -0.006735 0.013533 0.035859 15.09404 9.14117 4.25852 -0.006735 -0.013533 0.035859 5.46009 6.54540 9.81863 0.015675 -0.009332 0.001847 13.51959 3.00560 9.81863 0.015675 0.009332 0.001847 5.38630 7.98980 7.27324 0.000069 0.001921 0.018081 13.44580 1.56120 7.27324 0.000069 -0.001921 0.018081 6.84135 5.74102 9.83232 -0.000601 0.004390 -0.001769 14.90085 3.80998 9.83232 -0.000601 -0.004390 -0.001769 6.78643 8.78208 7.30607 -0.004375 0.000904 -0.000086 14.84593 0.76892 7.30607 -0.004375 -0.000904 -0.000086 9.32587 6.05951 11.94108 0.002251 0.004146 -0.000979 1.26637 3.49149 11.94108 0.002251 -0.004146 -0.000979 9.20926 8.41860 5.42312 0.007235 -0.013744 0.013924 1.14976 1.13240 5.42312 0.007235 0.013744 0.013924 9.18196 7.36176 6.60851 0.017317 0.013797 -0.021874 1.12246 2.18924 6.60851 0.017317 -0.013797 -0.021874 9.43862 7.62200 11.79739 0.003450 0.003742 0.003367 1.37912 1.92900 11.79739 0.003450 -0.003742 0.003367 7.09704 5.25645 7.04283 0.005722 0.024640 0.023375 15.15654 4.29455 7.04283 0.005722 -0.024640 0.023375 7.18110 9.13432 10.22768 0.001743 -0.001936 -0.002978 15.24060 0.41668 10.22768 0.001743 0.001936 -0.002978 6.59318 4.62349 5.69956 0.000226 0.000772 -0.013401 14.65268 4.92751 5.69956 0.000226 -0.000772 -0.013401 6.66762 0.42829 11.45182 -0.008294 0.003948 0.008818 14.72712 9.12271 11.45182 -0.008294 -0.003948 0.008818 ----------------------------------------------------------------------------------- total drift: -0.014208 -0.000000 0.028921 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2657268150 eV energy without entropy= -648.2657268150 energy(sigma->0) = -648.26572681 d Force = 0.1034489E-02[ 0.470E-03, 0.160E-02] d Energy = 0.1037477E-02-0.299E-05 d Force =-0.3318406E+01[-0.332E+01,-0.332E+01] d Ewald =-0.3318407E+01 0.816E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001037 1 .order -0.001034 -0.001599 -0.000470 (g-gl).g = 0.423E-02 g.g = 0.411E-02 gl.gl = 0.568E-02 g(Force) = 0.411E-02 g(Stress)= 0.000E+00 ortho =-0.855E-05 gamma = 0.74461 trial = 0.38948 opt step = 0.55153 (harmonic = 0.55153) maximal distance =0.00262802 next E = -648.265822 (d E = -0.00113) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6113937E-04 (-0.3287135E-02) number of electron 480.0000013 magnetization augmentation part 17.4889378 magnetization free energy = -0.640590007747E+03 energy without entropy= -0.640590007747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7826489E-04 (-0.8915466E-04) number of electron 480.0000013 magnetization augmentation part 17.4889841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7884 0.7884 free energy = -0.640590086012E+03 energy without entropy= -0.640590086012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 0.5566610E-05 (-0.1385971E-05) number of electron 480.0000013 magnetization augmentation part 17.4889841 magnetization free energy = -0.640590080446E+03 energy without entropy= -0.640590080446E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0714 2 -40.0714 3 -39.5649 4 -39.5649 5 -39.0522 6 -39.0522 7 -43.0175 8 -43.0175 9 -43.6386 10 -43.6386 11 -42.7449 12 -42.7449 13 -97.7061 14 -97.7061 15 -97.7458 16 -97.7458 17 -96.5747 18 -96.5747 19 -97.5657 20 -97.5657 21 -96.8500 22 -96.8500 23 -97.4244 24 -97.4244 25 -96.6790 26 -96.6790 27 -97.9048 28 -97.9048 29 -97.8134 30 -97.8134 31 -79.7089 32 -79.7089 33 -79.1985 34 -79.1985 35 -79.1121 36 -79.1121 37 -78.8986 38 -78.8986 39 -79.6506 40 -79.6506 41 -78.4041 42 -78.4041 43 -79.6847 44 -79.6847 45 -79.1694 46 -79.1694 47 -79.5083 48 -79.5083 49 -78.7211 50 -78.7211 51 -80.1799 52 -80.1799 53 -78.8911 54 -78.8911 55 -79.7797 56 -79.7797 57 -78.8613 58 -78.8613 59 -79.4663 60 -79.4663 61 -78.6583 62 -78.6583 63 -79.3660 64 -79.3660 65 -78.6585 66 -78.6585 67 -42.8919 68 -42.8919 69 -42.9841 70 -42.9841 71 -42.7611 72 -42.7611 73 -42.7390 74 -42.7390 75 -42.5126 76 -42.5126 77 -42.0422 78 -42.0422 79 -42.6759 80 -42.6759 81 -42.5103 82 -42.5103 83 -41.5373 84 -41.5373 85 -43.0796 86 -43.0796 87 -41.6490 88 -41.6490 89 -43.1817 90 -43.1817 91 -42.6273 92 -42.6273 93 -43.0940 94 -43.0940 95 -43.2546 96 -43.2546 97 -43.0249 98 -43.0249 99 -42.7671 100 -42.7671 101 -42.2165 102 -42.2165 103 -41.9510 104 -41.9510 105 -43.0395 106 -43.0395 107 -42.8174 108 -42.8174 109 -44.0702 110 -44.0702 111 -42.0701 112 -42.0701 113 -43.5147 114 -43.5147 115 -42.4387 116 -42.4387 117 -42.8278 118 -42.8278 119 -42.4052 120 -42.4052 121 -42.9770 122 -42.9770 123 -42.0193 124 -42.0193 125 -42.8897 126 -42.8897 127 -42.8565 128 -42.8565 129 -41.9865 130 -41.9865 131 -42.7273 132 -42.7273 133 -42.3477 134 -42.3477 135 -42.8279 136 -42.8279 137 -41.9422 138 -41.9422 E-fermi : -3.8339 XC(G=0): -3.6559 alpha+bet : -2.6498 Fermi energy: -3.8338938687 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7921 2.00000 2 -32.7921 2.00000 3 -32.2817 2.00000 4 -32.2817 2.00000 5 -31.7711 2.00000 6 -31.7711 2.00000 7 -24.8213 2.00000 8 -24.8208 2.00000 9 -24.4796 2.00000 10 -24.4488 2.00000 11 -24.4145 2.00000 12 -24.3700 2.00000 13 -24.3277 2.00000 14 -24.3267 2.00000 15 -24.1861 2.00000 16 -24.1737 2.00000 17 -24.0786 2.00000 18 -24.0772 2.00000 19 -23.9675 2.00000 20 -23.9552 2.00000 21 -23.9476 2.00000 22 -23.9354 2.00000 23 -23.8653 2.00000 24 -23.8637 2.00000 25 -23.8543 2.00000 26 -23.8541 2.00000 27 -23.7153 2.00000 28 -23.7153 2.00000 29 -23.5830 2.00000 30 -23.5826 2.00000 31 -23.4777 2.00000 32 -23.4776 2.00000 33 -23.4618 2.00000 34 -23.4617 2.00000 35 -23.2799 2.00000 36 -23.2797 2.00000 37 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0.00000 289 3.4591 0.00000 290 3.4897 0.00000 291 3.5489 0.00000 292 3.6264 0.00000 293 3.6552 0.00000 294 3.6847 0.00000 295 3.6959 0.00000 296 3.7422 0.00000 297 3.7533 0.00000 298 3.7729 0.00000 299 3.8203 0.00000 300 3.8325 0.00000 301 3.8409 0.00000 302 3.8705 0.00000 303 3.8847 0.00000 304 3.8848 0.00000 305 3.9524 0.00000 306 3.9914 0.00000 307 4.0043 0.00000 308 4.0584 0.00000 309 4.0725 0.00000 310 4.0966 0.00000 311 4.1208 0.00000 312 4.1470 0.00000 313 4.1926 0.00000 314 4.2380 0.00000 315 4.2642 0.00000 316 4.2867 0.00000 317 4.3021 0.00000 318 4.3112 0.00000 319 4.3487 0.00000 320 4.3755 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.7921 2.00000 2 -32.7921 2.00000 3 -32.2817 2.00000 4 -32.2817 2.00000 5 -31.7711 2.00000 6 -31.7711 2.00000 7 -24.8212 2.00000 8 -24.8207 2.00000 9 -24.4777 2.00000 10 -24.4477 2.00000 11 -24.4167 2.00000 12 -24.3702 2.00000 13 -24.3296 2.00000 14 -24.3258 2.00000 15 -24.1880 2.00000 16 -24.1746 2.00000 17 -24.0775 2.00000 18 -24.0768 2.00000 19 -23.9635 2.00000 20 -23.9564 2.00000 21 -23.9472 2.00000 22 -23.9358 2.00000 23 -23.8655 2.00000 24 -23.8637 2.00000 25 -23.8546 2.00000 26 -23.8544 2.00000 27 -23.7158 2.00000 28 -23.7151 2.00000 29 -23.5825 2.00000 30 -23.5823 2.00000 31 -23.4777 2.00000 32 -23.4776 2.00000 33 -23.4627 2.00000 34 -23.4625 2.00000 35 -23.2802 2.00000 36 -23.2801 2.00000 37 -23.2399 2.00000 38 -23.2399 2.00000 39 -23.1967 2.00000 40 -23.1962 2.00000 41 -22.9238 2.00000 42 -22.9236 2.00000 43 -17.5350 2.00000 44 -17.5313 2.00000 45 -17.4379 2.00000 46 -17.4368 2.00000 47 -17.3595 2.00000 48 -17.3592 2.00000 49 -17.2861 2.00000 50 -17.2856 2.00000 51 -17.2031 2.00000 52 -17.2009 2.00000 53 -17.0125 2.00000 54 -17.0123 2.00000 55 -16.4107 2.00000 56 -16.4107 2.00000 57 -16.3302 2.00000 58 -16.3302 2.00000 59 -16.2638 2.00000 60 -16.2595 2.00000 61 -16.2006 2.00000 62 -16.1985 2.00000 63 -16.1812 2.00000 64 -16.1762 2.00000 65 -16.1488 2.00000 66 -16.1468 2.00000 67 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-8.72284 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.57757 -8.81687 -8.20125 -0.00000 -0.00000 0.05648 ------------------------------------------------------------------------------------- Total -10.56004 -13.50170 -2.51763 0.00000 0.00000 -0.98160 in kB -4.22684 -5.40429 -1.00772 0.00000 0.00000 -0.39290 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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10.33114 -0.005294 -0.008606 -0.020451 14.34149 3.17287 10.33114 -0.005294 0.008606 -0.020451 8.75123 7.60112 5.74759 -0.017382 -0.004897 0.001768 0.69173 1.94988 5.74759 -0.017382 0.004897 0.001768 8.81077 6.86129 11.67294 -0.017056 -0.006376 -0.005030 0.75127 2.68971 11.67294 -0.017056 0.006376 -0.005030 6.60802 5.47397 6.20648 -0.001434 -0.011658 0.009065 14.66752 4.07703 6.20648 -0.001434 0.011658 0.009065 6.72038 9.05360 11.09188 -0.003941 -0.005896 -0.010154 14.77988 0.49740 11.09188 -0.003941 0.005896 -0.010154 9.51587 6.31497 8.50220 0.008386 0.030043 0.018121 1.45637 3.23603 8.50220 0.008386 -0.030043 0.018121 9.49996 7.90916 8.62111 0.005947 -0.030375 -0.002165 1.44046 1.64184 8.62111 0.005947 0.030375 -0.002165 6.63246 3.10191 8.53046 -0.003662 -0.000361 -0.002403 14.69196 6.44909 8.53046 -0.003662 0.000361 -0.002403 6.71229 1.53784 8.51585 0.004741 0.009948 0.001192 14.77179 8.01316 8.51585 0.004741 -0.009948 0.001192 11.62802 5.23398 6.59581 -0.019164 0.029618 -0.023145 3.56852 4.31702 6.59581 -0.019164 -0.029618 -0.023145 11.57523 8.98280 10.49721 -0.002091 0.002833 0.001432 3.51573 0.56820 10.49721 -0.002091 -0.002833 0.001432 4.09794 5.00251 7.90237 -0.001005 0.012561 0.021177 12.15744 4.54849 7.90237 -0.001005 -0.012561 0.021177 3.87274 9.24455 9.21930 -0.004661 -0.014113 -0.010647 11.93224 0.30645 9.21930 -0.004661 0.014113 -0.010647 11.84252 5.60322 10.83119 -0.000249 -0.002801 0.008989 3.78302 3.94778 10.83119 -0.000249 0.002801 0.008989 11.49274 8.98880 6.33390 0.026549 0.002130 -0.005403 3.43324 0.56220 6.33390 0.026549 -0.002130 -0.005403 5.08532 3.04544 10.81363 -0.017057 0.015402 0.001090 13.14482 6.50556 10.81363 -0.017057 -0.015402 0.001090 4.94131 0.51510 6.70882 -0.010568 0.002220 -0.005674 13.00081 9.03590 6.70882 -0.010568 -0.002220 -0.005674 0.42628 0.83411 13.51181 0.000889 -0.028782 0.005528 8.48578 8.71689 13.51181 0.000889 0.028782 0.005528 0.58268 3.77289 4.01000 0.015001 -0.009930 0.009065 8.64218 5.77811 4.01000 0.015001 0.009930 0.009065 7.34086 5.14074 3.49123 0.023875 0.025554 0.007001 15.40036 4.41026 3.49123 0.023875 -0.025554 0.007001 7.09252 9.29384 13.88790 0.042228 -0.038657 -0.014220 15.15202 0.25716 13.88790 0.042228 0.038657 -0.014220 12.34097 3.32648 4.53233 0.009232 -0.022180 -0.008761 4.28147 6.22452 4.53233 0.009232 0.022180 -0.008761 12.28796 1.27315 12.64613 -0.005250 -0.020546 -0.004965 4.22846 8.27785 12.64613 -0.005250 0.020546 -0.004965 4.18110 6.70301 12.58671 0.004121 -0.020070 -0.000936 12.24060 2.84799 12.58671 0.004121 0.020070 -0.000936 4.26591 7.77242 4.33614 -0.006842 -0.011536 -0.002552 12.32541 1.77858 4.33614 -0.006842 0.011536 -0.002552 5.85326 5.33593 13.68857 0.013329 0.003200 -0.018611 13.91276 4.21507 13.68857 0.013329 -0.003200 -0.018611 7.55306 8.97397 3.18378 0.022627 -0.034988 -0.028703 15.61256 0.57703 3.18378 0.022627 0.034988 -0.028703 6.79260 4.52719 12.75226 -0.011070 0.018834 0.003868 14.85210 5.02381 12.75226 -0.011070 -0.018834 0.003868 7.03491 0.40997 4.25863 -0.008296 0.006354 0.034149 15.09441 9.14103 4.25863 -0.008296 -0.006354 0.034149 5.46010 6.54530 9.81852 0.024250 -0.010577 0.007802 13.51960 3.00570 9.81852 0.024250 0.010577 0.007802 5.38647 7.98967 7.27366 0.002075 0.004749 0.014523 13.44597 1.56133 7.27366 0.002075 -0.004749 0.014523 6.84160 5.74093 9.83211 -0.004822 0.009713 0.003179 14.90110 3.81007 9.83211 -0.004822 -0.009713 0.003179 6.78673 8.78208 7.30634 -0.012752 -0.001645 -0.007628 14.84623 0.76892 7.30634 -0.012752 0.001645 -0.007628 9.32585 6.05957 11.94106 0.005255 0.000624 0.000249 1.26635 3.49143 11.94106 0.005255 -0.000624 0.000249 9.20926 8.41862 5.42287 0.008217 -0.013007 0.014596 1.14976 1.13238 5.42287 0.008217 0.013007 0.014596 9.18229 7.36157 6.60832 0.016391 0.015167 -0.023377 1.12279 2.18943 6.60832 0.016391 -0.015167 -0.023377 9.43832 7.62197 11.79755 0.010130 0.009664 0.004004 1.37882 1.92903 11.79755 0.010130 -0.009664 0.004004 7.09693 5.25689 7.04290 0.008143 0.023061 0.027096 15.15643 4.29411 7.04290 0.008143 -0.023061 0.027096 7.18113 9.13440 10.22776 0.000172 -0.001945 -0.000617 15.24063 0.41660 10.22776 0.000172 0.001945 -0.000617 6.59331 4.62352 5.69976 0.000372 0.003045 -0.012705 14.65281 4.92748 5.69976 0.000372 -0.003045 -0.012705 6.66759 0.42818 11.45183 -0.009190 0.011554 0.011588 14.72709 9.12282 11.45183 -0.009190 -0.011554 0.011588 ----------------------------------------------------------------------------------- total drift: -0.011595 0.000000 0.032006 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2658334950 eV energy without entropy= -648.2658334950 energy(sigma->0) = -648.26583350 d Force = 0.1049419E-03[ 0.144E-04, 0.195E-03] d Energy = 0.1066800E-03-0.174E-05 d Force =-0.1380939E+01[-0.138E+01,-0.138E+01] d Ewald =-0.1380940E+01 0.523E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.9587807E-03 (-0.1945332E-01) number of electron 480.0000012 magnetization augmentation part 17.4896259 magnetization free energy = -0.640591044793E+03 energy without entropy= -0.640591044793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4415658E-03 (-0.4877988E-03) number of electron 480.0000012 magnetization augmentation part 17.4895860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7733 0.7733 free energy = -0.640591486359E+03 energy without entropy= -0.640591486359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2337618E-04 (-0.6930517E-05) number of electron 480.0000012 magnetization augmentation part 17.4894943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5205 1.0440 1.9971 free energy = -0.640591462983E+03 energy without entropy= -0.640591462983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.8650331E-05 (-0.9804730E-05) number of electron 480.0000012 magnetization augmentation part 17.4894943 magnetization free energy = -0.640591454332E+03 energy without entropy= -0.640591454332E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -39.5661 4 -39.5661 5 -39.0519 6 -39.0519 7 -43.0155 8 -43.0155 9 -43.6365 10 -43.6365 11 -42.7465 12 -42.7465 13 -97.7071 14 -97.7071 15 -97.7451 16 -97.7451 17 -96.5743 18 -96.5743 19 -97.5647 20 -97.5647 21 -96.8512 22 -96.8512 23 -97.4235 24 -97.4235 25 -96.6801 26 -96.6801 27 -97.9038 28 -97.9038 29 -97.8138 30 -97.8138 31 -79.7097 32 -79.7097 33 -79.1960 34 -79.1960 35 -79.1119 36 -79.1119 37 -78.8977 38 -78.8977 39 -79.6484 40 -79.6484 41 -78.4047 42 -78.4047 43 -79.6833 44 -79.6833 45 -79.1720 46 -79.1720 47 -79.5078 48 -79.5078 49 -78.7204 50 -78.7204 51 -80.1785 52 -80.1785 53 -78.8937 54 -78.8937 55 -79.7783 56 -79.7783 57 -78.8614 58 -78.8614 59 -79.4670 60 -79.4670 61 -78.6603 62 -78.6603 63 -79.3653 64 -79.3653 65 -78.6596 66 -78.6596 67 -42.8908 68 -42.8908 69 -42.9852 70 -42.9852 71 -42.7593 72 -42.7593 73 -42.7376 74 -42.7376 75 -42.5115 76 -42.5115 77 -42.0425 78 -42.0425 79 -42.6742 80 -42.6742 81 -42.5086 82 -42.5086 83 -41.5379 84 -41.5379 85 -43.0775 86 -43.0775 87 -41.6533 88 -41.6533 89 -43.1809 90 -43.1809 91 -42.6259 92 -42.6259 93 -43.0912 94 -43.0912 95 -43.2574 96 -43.2574 97 -43.0347 98 -43.0347 99 -42.7684 100 -42.7684 101 -42.2160 102 -42.2160 103 -41.9504 104 -41.9504 105 -43.0406 106 -43.0406 107 -42.8215 108 -42.8215 109 -44.0640 110 -44.0640 111 -42.0731 112 -42.0731 113 -43.5135 114 -43.5135 115 -42.4415 116 -42.4415 117 -42.8200 118 -42.8200 119 -42.4047 120 -42.4047 121 -42.9777 122 -42.9777 123 -42.0221 124 -42.0221 125 -42.8899 126 -42.8899 127 -42.8588 128 -42.8588 129 -41.9881 130 -41.9881 131 -42.7275 132 -42.7275 133 -42.3487 134 -42.3487 135 -42.8277 136 -42.8277 137 -41.9430 138 -41.9430 E-fermi : -3.9519 XC(G=0): -3.6539 alpha+bet : -2.6498 Fermi energy: -3.9519333563 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7897 2.00000 2 -32.7897 2.00000 3 -32.2828 2.00000 4 -32.2828 2.00000 5 -31.7708 2.00000 6 -31.7708 2.00000 7 -24.8176 2.00000 8 -24.8171 2.00000 9 -24.4783 2.00000 10 -24.4470 2.00000 11 -24.4142 2.00000 12 -24.3692 2.00000 13 -24.3271 2.00000 14 -24.3261 2.00000 15 -24.1847 2.00000 16 -24.1724 2.00000 17 -24.0791 2.00000 18 -24.0776 2.00000 19 -23.9676 2.00000 20 -23.9556 2.00000 21 -23.9473 2.00000 22 -23.9355 2.00000 23 -23.8645 2.00000 24 -23.8631 2.00000 25 -23.8579 2.00000 26 -23.8579 2.00000 27 -23.7135 2.00000 28 -23.7135 2.00000 29 -23.5854 2.00000 30 -23.5850 2.00000 31 -23.4773 2.00000 32 -23.4773 2.00000 33 -23.4630 2.00000 34 -23.4629 2.00000 35 -23.2805 2.00000 36 -23.2802 2.00000 37 -23.2421 2.00000 38 -23.2397 2.00000 39 -23.1996 2.00000 40 -23.1975 2.00000 41 -22.9260 2.00000 42 -22.9257 2.00000 43 -17.5367 2.00000 44 -17.5334 2.00000 45 -17.4390 2.00000 46 -17.4330 2.00000 47 -17.3593 2.00000 48 -17.3590 2.00000 49 -17.2904 2.00000 50 -17.2821 2.00000 51 -17.2028 2.00000 52 -17.1991 2.00000 53 -17.0170 2.00000 54 -17.0075 2.00000 55 -16.4141 2.00000 56 -16.4139 2.00000 57 -16.3281 2.00000 58 -16.3278 2.00000 59 -16.2649 2.00000 60 -16.2608 2.00000 61 -16.1972 2.00000 62 -16.1960 2.00000 63 -16.1783 2.00000 64 -16.1741 2.00000 65 -16.1470 2.00000 66 -16.1439 2.00000 67 -15.7607 2.00000 68 -15.7559 2.00000 69 -15.7446 2.00000 70 -15.7437 2.00000 71 -15.7170 2.00000 72 -15.7117 2.00000 73 -15.2501 2.00000 74 -15.2497 2.00000 75 -15.2200 2.00000 76 -15.2189 2.00000 77 -15.1891 2.00000 78 -15.1873 2.00000 79 -12.5320 2.00000 80 -12.5320 2.00000 81 -12.2094 2.00000 82 -12.1756 2.00000 83 -12.1334 2.00000 84 -12.0941 2.00000 85 -12.0848 2.00000 86 -12.0571 2.00000 87 -12.0407 2.00000 88 -12.0326 2.00000 89 -12.0016 2.00000 90 -11.9947 2.00000 91 -11.8572 2.00000 92 -11.7784 2.00000 93 -11.6909 2.00000 94 -11.6848 2.00000 95 -11.6580 2.00000 96 -11.6542 2.00000 97 -11.6402 2.00000 98 -11.6270 2.00000 99 -11.5381 2.00000 100 -11.5348 2.00000 101 -11.5308 2.00000 102 -11.5123 2.00000 103 -11.3791 2.00000 104 -11.3786 2.00000 105 -11.3531 2.00000 106 -11.3449 2.00000 107 -11.1794 2.00000 108 -11.1606 2.00000 109 -11.0714 2.00000 110 -10.9399 2.00000 111 -10.9190 2.00000 112 -10.8038 2.00000 113 -10.7465 2.00000 114 -10.7462 2.00000 115 -10.3165 2.00000 116 -10.2841 2.00000 117 -10.0633 2.00000 118 -10.0042 2.00000 119 -9.5058 2.00000 120 -9.4693 2.00000 121 -9.4456 2.00000 122 -9.4204 2.00000 123 -9.2882 2.00000 124 -9.2180 2.00000 125 -9.1198 2.00000 126 -9.1117 2.00000 127 -9.1001 2.00000 128 -9.0063 2.00000 129 -8.9608 2.00000 130 -8.9009 2.00000 131 -8.8875 2.00000 132 -8.8772 2.00000 133 -8.8414 2.00000 134 -8.8371 2.00000 135 -8.8185 2.00000 136 -8.7962 2.00000 137 -8.6164 2.00000 138 -8.5949 2.00000 139 -8.5501 2.00000 140 -8.4826 2.00000 141 -8.4150 2.00000 142 -8.3931 2.00000 143 -8.3068 2.00000 144 -8.2031 2.00000 145 -8.1466 2.00000 146 -8.1411 2.00000 147 -8.0590 2.00000 148 -8.0492 2.00000 149 -8.0193 2.00000 150 -7.9179 2.00000 151 -7.2472 2.00000 152 -7.2320 2.00000 153 -7.1015 2.00000 154 -7.0968 2.00000 155 -6.9689 2.00000 156 -6.9598 2.00000 157 -6.8014 2.00000 158 -6.7773 2.00000 159 -6.7328 2.00000 160 -6.7088 2.00000 161 -6.5028 2.00000 162 -6.4805 2.00000 163 -6.4262 2.00000 164 -6.4034 2.00000 165 -6.3713 2.00000 166 -6.3530 2.00000 167 -6.3095 2.00000 168 -6.2933 2.00000 169 -6.2315 2.00000 170 -6.1927 2.00000 171 -6.0865 2.00000 172 -6.0817 2.00000 173 -6.0101 2.00000 174 -5.9209 2.00000 175 -5.8845 2.00000 176 -5.8677 2.00000 177 -5.8459 2.00000 178 -5.8298 2.00000 179 -5.8079 2.00000 180 -5.7151 2.00000 181 -5.6868 2.00000 182 -5.6865 2.00000 183 -5.6783 2.00000 184 -5.6561 2.00000 185 -5.6497 2.00000 186 -5.6300 2.00000 187 -5.6136 2.00000 188 -5.6080 2.00000 189 -5.5815 2.00000 190 -5.5586 2.00000 191 -5.5564 2.00000 192 -5.5406 2.00000 193 -5.5321 2.00000 194 -5.5090 2.00000 195 -5.4844 2.00000 196 -5.4778 2.00000 197 -5.4744 2.00000 198 -5.4412 2.00000 199 -5.4333 2.00000 200 -5.4166 2.00000 201 -5.4072 2.00000 202 -5.3943 2.00000 203 -5.3937 2.00000 204 -5.3865 2.00000 205 -5.3742 2.00000 206 -5.3669 2.00000 207 -5.3661 2.00000 208 -5.3425 2.00000 209 -5.3188 2.00000 210 -5.3136 2.00000 211 -5.2838 2.00000 212 -5.2723 2.00000 213 -5.2589 2.00000 214 -5.2426 2.00000 215 -5.2160 2.00000 216 -5.2081 2.00000 217 -5.1901 2.00000 218 -5.1875 2.00000 219 -5.1703 2.00000 220 -5.1323 2.00000 221 -5.0290 2.00000 222 -4.9978 2.00000 223 -4.7720 2.00000 224 -4.7357 2.00000 225 -4.6256 2.00000 226 -4.6066 2.00000 227 -4.5657 2.00000 228 -4.5575 2.00000 229 -4.5012 2.00000 230 -4.4708 2.00000 231 -4.4504 2.00000 232 -4.4372 2.00000 233 -4.3884 2.00000 234 -4.3646 2.00000 235 -4.3026 2.00000 236 -4.2933 2.00000 237 -4.2475 2.00000 238 -4.2047 2.00000 239 -4.1912 2.00000 240 -4.1823 2.00000 241 -0.1048 0.00000 242 0.5427 0.00000 243 0.7066 0.00000 244 0.8566 0.00000 245 1.3003 0.00000 246 1.3716 0.00000 247 1.5978 0.00000 248 1.6459 0.00000 249 1.7172 0.00000 250 1.8066 0.00000 251 2.0397 0.00000 252 2.1024 0.00000 253 2.1563 0.00000 254 2.2433 0.00000 255 2.3164 0.00000 256 2.3304 0.00000 257 2.3658 0.00000 258 2.3908 0.00000 259 2.4013 0.00000 260 2.5405 0.00000 261 2.5613 0.00000 262 2.5714 0.00000 263 2.6398 0.00000 264 2.6414 0.00000 265 2.7155 0.00000 266 2.7306 0.00000 267 2.7747 0.00000 268 2.8562 0.00000 269 2.8595 0.00000 270 2.9586 0.00000 271 2.9802 0.00000 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----------------------------------------------------------------------------------------------- -.352E+02 -.124E-10 -.113E+03 -.366E-12 -.284E-13 0.895E-12 0.352E+02 0.000E+00 0.113E+03 -.102E-01 0.107E-10 0.651E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.04933 2.22943 4.08344 0.006049 -0.000174 -0.007518 12.10883 7.32157 4.08344 0.006049 0.000174 -0.007518 1.24258 7.01255 6.47503 -0.000987 -0.001621 -0.002303 9.30208 2.53845 6.47503 -0.000987 0.001621 -0.002303 1.41907 7.24718 10.70700 -0.003182 -0.000129 0.005865 9.47857 2.30382 10.70700 -0.003182 0.000129 0.005865 4.05302 2.34934 8.50853 -0.002017 0.014594 -0.012502 12.11252 7.20166 8.50853 -0.002017 -0.014594 -0.012502 6.79714 7.23114 5.14398 0.012136 0.012265 -0.007914 14.85664 2.31986 5.14398 0.012136 -0.012265 -0.007914 6.79715 7.25127 12.12048 -0.001434 0.000300 -0.000136 14.85665 2.29973 12.12048 -0.001434 -0.000300 -0.000136 11.91296 2.35672 8.40699 0.003901 0.005141 0.004319 3.85346 7.19428 8.40699 0.003901 -0.005141 0.004319 2.44775 9.20398 4.60250 0.001637 -0.001867 -0.004611 10.50725 0.34702 4.60250 0.001637 0.001867 -0.004611 2.84858 5.06263 12.25631 -0.004785 0.001445 0.006421 10.90808 4.48837 12.25631 -0.004785 -0.001445 0.006421 2.65560 4.79604 4.74149 0.002585 0.001475 -0.003741 10.71510 4.75496 4.74149 0.002585 -0.001475 -0.003741 2.48287 0.18506 12.29052 -0.000049 -0.000102 -0.003162 10.54237 9.36594 12.29052 -0.000049 0.000102 -0.003162 6.95510 2.83775 4.37676 0.003269 -0.009481 0.007145 15.01460 6.71325 4.37676 0.003269 0.009481 0.007145 6.69655 2.45224 12.03971 -0.003661 -0.001305 -0.005542 14.75605 7.09876 12.03971 -0.003661 0.001305 -0.005542 0.24610 9.39682 8.45435 0.001309 -0.003807 0.004532 8.30560 0.15418 8.45435 0.001309 0.003807 0.004532 0.19804 4.95866 8.65955 -0.004378 0.002911 0.005024 8.25754 4.59234 8.65955 -0.004378 -0.002911 0.005024 1.92779 2.40679 8.22043 -0.029785 0.009348 0.027398 9.98729 7.14421 8.22043 -0.029785 -0.009348 0.027398 6.11980 2.29552 8.29082 -0.018306 0.009956 -0.004384 14.17930 7.25548 8.29082 -0.018306 -0.009956 -0.004384 4.00534 4.12717 7.46458 -0.009122 0.006431 -0.007205 12.06484 5.42383 7.46458 -0.009122 -0.006431 -0.007205 3.86439 0.61416 9.56411 -0.006984 0.000369 -0.009255 11.92389 8.93684 9.56411 -0.006984 -0.000369 -0.009255 4.15571 1.11289 6.73092 -0.011440 0.011140 0.001781 12.21521 8.43811 6.73092 -0.011440 -0.011140 0.001781 4.34100 3.37051 10.23493 -0.011272 -0.004661 -0.018160 12.40050 6.18049 10.23493 -0.011272 0.004661 -0.018160 7.75277 6.01899 3.65602 -0.017515 -0.002373 -0.011722 15.81227 3.53201 3.65602 -0.017515 0.002373 -0.011722 7.56170 8.45347 13.72884 -0.014351 0.001842 -0.010467 15.62120 1.09753 13.72884 -0.014351 -0.001842 -0.010467 4.88067 7.00598 4.40013 0.008916 -0.015136 0.003219 12.94017 2.54502 4.40013 0.008916 0.015136 0.003219 4.79994 7.47664 12.69267 0.014086 -0.005757 0.000865 12.85944 2.07436 12.69267 0.014086 0.005757 0.000865 6.96757 9.02362 3.95824 0.015246 0.027099 0.001938 15.02707 0.52738 3.95824 0.015246 -0.027099 0.001938 6.66144 5.42667 13.15340 -0.010450 -0.024240 -0.002456 14.72094 4.12433 13.15340 -0.010450 0.024240 -0.002456 6.06063 8.46378 6.70063 0.009248 -0.012199 0.028186 14.12013 1.08722 6.70063 0.009248 0.012199 0.028186 6.28223 6.37774 10.33104 -0.000540 -0.007504 -0.017361 14.34173 3.17326 10.33104 -0.000540 0.007504 -0.017361 8.75084 7.60141 5.74770 -0.009914 -0.005205 0.002182 0.69134 1.94959 5.74770 -0.009914 0.005205 0.002182 8.81076 6.86111 11.67249 -0.018529 0.002887 -0.003657 0.75126 2.68989 11.67249 -0.018529 -0.002887 -0.003657 6.60870 5.47424 6.20648 -0.008212 -0.008931 0.004778 14.66820 4.07676 6.20648 -0.008212 0.008931 0.004778 6.71951 9.05377 11.09159 0.000052 -0.011591 -0.008993 14.77901 0.49723 11.09159 0.000052 0.011591 -0.008993 9.51573 6.31473 8.50413 0.010914 0.033164 0.013165 1.45623 3.23627 8.50413 0.010914 -0.033164 0.013165 9.49984 7.90878 8.62155 0.007703 -0.029245 -0.003090 1.44034 1.64222 8.62155 0.007703 0.029245 -0.003090 6.63221 3.10232 8.53021 -0.005298 0.001357 -0.002432 14.69171 6.44868 8.53021 -0.005298 -0.001357 -0.002432 6.71199 1.53856 8.51578 0.004283 0.007525 0.000692 14.77149 8.01244 8.51578 0.004283 -0.007525 0.000692 11.62721 5.23513 6.59561 -0.017170 0.024368 -0.019189 3.56771 4.31587 6.59561 -0.017170 -0.024368 -0.019189 11.57551 8.98272 10.49686 -0.003307 0.005257 -0.000122 3.51601 0.56828 10.49686 -0.003307 -0.005257 -0.000122 4.09727 5.00285 7.90224 -0.003094 0.010494 0.015917 12.15677 4.54815 7.90224 -0.003094 -0.010494 0.015917 3.87247 9.24409 9.21879 -0.005434 -0.012615 -0.008880 11.93197 0.30691 9.21879 -0.005434 0.012615 -0.008880 11.84239 5.60321 10.83076 0.001833 0.000724 0.004943 3.78289 3.94779 10.83076 0.001833 -0.000724 0.004943 11.49332 8.98903 6.33334 0.024043 -0.000912 -0.004883 3.43382 0.56197 6.33334 0.024043 0.000912 -0.004883 5.08494 3.04583 10.81355 -0.005597 0.009180 0.007299 13.14444 6.50517 10.81355 -0.005597 -0.009180 0.007299 4.94127 0.51579 6.70876 -0.004822 0.001236 -0.003904 13.00077 9.03521 6.70876 -0.004822 -0.001236 -0.003904 0.42616 0.83329 13.51187 -0.008824 -0.021152 0.008094 8.48566 8.71771 13.51187 -0.008824 0.021152 0.008094 0.58287 3.77181 4.01013 0.011893 -0.010452 0.007955 8.64237 5.77919 4.01013 0.011893 0.010452 0.007955 7.34174 5.14089 3.49117 0.018588 0.019345 0.006081 15.40124 4.41011 3.49117 0.018588 -0.019345 0.006081 7.09288 9.29375 13.88755 0.023223 -0.014800 -0.008006 15.15238 0.25725 13.88755 0.023223 0.014800 -0.008006 12.34168 3.32639 4.53192 0.010106 -0.020761 -0.008065 4.28218 6.22461 4.53192 0.010106 0.020761 -0.008065 12.28800 1.27313 12.64584 -0.007090 -0.020204 -0.005342 4.22850 8.27787 12.64584 -0.007090 0.020204 -0.005342 4.18174 6.70273 12.58668 0.002798 -0.016811 -0.000642 12.24124 2.84827 12.58668 0.002798 0.016811 -0.000642 4.26598 7.77216 4.33579 -0.009522 -0.004669 -0.002628 12.32548 1.77884 4.33579 -0.009522 0.004669 -0.002628 5.85307 5.33608 13.68818 0.006466 0.002156 -0.014499 13.91257 4.21492 13.68818 0.006466 -0.002156 -0.014499 7.55352 8.97344 3.18378 0.011898 -0.027242 -0.012057 15.61302 0.57756 3.18378 0.011898 0.027242 -0.012057 6.79227 4.52701 12.75211 -0.011384 0.016497 0.001557 14.85177 5.02399 12.75211 -0.011384 -0.016497 0.001557 7.03552 0.41040 4.25948 -0.004044 0.012850 0.029999 15.09502 9.14060 4.25948 -0.004044 -0.012850 0.029999 5.46054 6.54490 9.81843 0.017875 -0.008799 0.004420 13.52004 3.00610 9.81843 0.017875 0.008799 0.004420 5.38685 7.98948 7.27478 0.013059 0.014907 0.002882 13.44635 1.56152 7.27478 0.013059 -0.014907 0.002882 6.84203 5.74091 9.83173 -0.004312 0.008876 0.003765 14.90153 3.81009 9.83173 -0.004312 -0.008876 0.003765 6.78714 8.78205 7.30676 -0.006396 0.003508 -0.002147 14.84664 0.76895 7.30676 -0.006396 -0.003508 -0.002147 9.32591 6.05971 11.94104 0.007667 -0.004608 0.001559 1.26641 3.49129 11.94104 0.007667 0.004608 0.001559 9.20941 8.41841 5.42263 0.007723 -0.010195 0.011531 1.14991 1.13259 5.42263 0.007723 0.010195 0.011531 9.18328 7.36144 6.60750 0.013405 0.011331 -0.018316 1.12378 2.18956 6.60750 0.013405 -0.011331 -0.018316 9.43790 7.62208 11.79795 0.010113 0.008115 0.002305 1.37840 1.92892 11.79795 0.010113 -0.008115 0.002305 7.09685 5.25822 7.04352 0.009154 0.016473 0.026040 15.15635 4.29278 7.04352 0.009154 -0.016473 0.026040 7.18119 9.13452 10.22791 -0.001031 -0.000475 0.000314 15.24069 0.41648 10.22791 -0.001031 0.000475 0.000314 6.59357 4.62362 5.69995 0.002887 0.005665 -0.007251 14.65307 4.92738 5.69995 0.002887 -0.005665 -0.007251 6.66734 0.42816 11.45208 -0.009826 0.013676 0.010375 14.72684 9.12284 11.45208 -0.009826 -0.013676 0.010375 ----------------------------------------------------------------------------------- total drift: 0.003225 -0.000000 0.038275 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2671344866 eV energy without entropy= -648.2671344865 energy(sigma->0) = -648.26713449 d Force = 0.1259482E-02[ 0.105E-02, 0.147E-02] d Energy = 0.1300992E-02-0.415E-04 d Force =-0.4370094E+01[-0.437E+01,-0.437E+01] d Ewald =-0.4370094E+01-0.221E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001301 1 .order -0.001259 -0.001471 -0.001048 (g-gl).g = 0.366E-02 g.g = 0.382E-02 gl.gl = 0.411E-02 g(Force) = 0.382E-02 g(Stress)= 0.000E+00 ortho = 0.888E-04 gamma = 0.89122 trial = 0.37699 opt step = 0.79399 (harmonic = 1.31118) maximal distance =0.00406594 next E = -648.267770 (d E = -0.00194) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5948823E-03 (-0.2407001E-01) number of electron 480.0000012 magnetization augmentation part 17.4902448 magnetization free energy = -0.640592057865E+03 energy without entropy= -0.640592057865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.5581497E-03 (-0.6214643E-03) number of electron 480.0000012 magnetization augmentation part 17.4901824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7900 0.7900 free energy = -0.640592616015E+03 energy without entropy= -0.640592616015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2772895E-04 (-0.8904717E-05) number of electron 480.0000012 magnetization augmentation part 17.4900763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5092 1.0484 1.9700 free energy = -0.640592588286E+03 energy without entropy= -0.640592588286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.9957479E-05 (-0.1174091E-04) number of electron 480.0000012 magnetization augmentation part 17.4900891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2794 2.0982 1.0649 0.6752 free energy = -0.640592578328E+03 energy without entropy= -0.640592578328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1565080E-05 (-0.2135406E-05) number of electron 480.0000012 magnetization augmentation part 17.4900891 magnetization free energy = -0.640592579893E+03 energy without entropy= -0.640592579893E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0664 2 -40.0664 3 -39.5668 4 -39.5668 5 -39.0515 6 -39.0515 7 -43.0132 8 -43.0132 9 -43.6346 10 -43.6346 11 -42.7480 12 -42.7480 13 -97.7078 14 -97.7078 15 -97.7443 16 -97.7443 17 -96.5741 18 -96.5741 19 -97.5635 20 -97.5635 21 -96.8525 22 -96.8525 23 -97.4224 24 -97.4224 25 -96.6808 26 -96.6808 27 -97.9022 28 -97.9022 29 -97.8140 30 -97.8140 31 -79.7086 32 -79.7086 33 -79.1943 34 -79.1943 35 -79.1097 36 -79.1097 37 -78.8965 38 -78.8965 39 -79.6475 40 -79.6475 41 -78.4064 42 -78.4064 43 -79.6825 44 -79.6825 45 -79.1746 46 -79.1746 47 -79.5087 48 -79.5087 49 -78.7200 50 -78.7200 51 -80.1753 52 -80.1753 53 -78.8952 54 -78.8952 55 -79.7749 56 -79.7749 57 -78.8611 58 -78.8611 59 -79.4686 60 -79.4686 61 -78.6633 62 -78.6633 63 -79.3639 64 -79.3639 65 -78.6606 66 -78.6606 67 -42.8890 68 -42.8890 69 -42.9851 70 -42.9851 71 -42.7574 72 -42.7574 73 -42.7356 74 -42.7356 75 -42.5097 76 -42.5097 77 -42.0423 78 -42.0423 79 -42.6721 80 -42.6721 81 -42.5070 82 -42.5070 83 -41.5382 84 -41.5382 85 -43.0753 86 -43.0753 87 -41.6580 88 -41.6580 89 -43.1804 90 -43.1804 91 -42.6247 92 -42.6247 93 -43.0892 94 -43.0892 95 -43.2595 96 -43.2595 97 -43.0447 98 -43.0447 99 -42.7692 100 -42.7692 101 -42.2161 102 -42.2161 103 -41.9497 104 -41.9497 105 -43.0424 106 -43.0424 107 -42.8255 108 -42.8255 109 -44.0574 110 -44.0574 111 -42.0760 112 -42.0760 113 -43.5125 114 -43.5125 115 -42.4437 116 -42.4437 117 -42.8112 118 -42.8112 119 -42.4043 120 -42.4043 121 -42.9783 122 -42.9783 123 -42.0256 124 -42.0256 125 -42.8908 126 -42.8908 127 -42.8612 128 -42.8612 129 -41.9900 130 -41.9900 131 -42.7276 132 -42.7276 133 -42.3489 134 -42.3489 135 -42.8262 136 -42.8262 137 -41.9440 138 -41.9440 E-fermi : -3.9508 XC(G=0): -3.6524 alpha+bet : -2.6498 Fermi energy: -3.9508279520 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7873 2.00000 2 -32.7873 2.00000 3 -32.2834 2.00000 4 -32.2834 2.00000 5 -31.7704 2.00000 6 -31.7704 2.00000 7 -24.8128 2.00000 8 -24.8123 2.00000 9 -24.4765 2.00000 10 -24.4449 2.00000 11 -24.4134 2.00000 12 -24.3684 2.00000 13 -24.3259 2.00000 14 -24.3252 2.00000 15 -24.1831 2.00000 16 -24.1709 2.00000 17 -24.0801 2.00000 18 -24.0785 2.00000 19 -23.9677 2.00000 20 -23.9565 2.00000 21 -23.9461 2.00000 22 -23.9352 2.00000 23 -23.8653 2.00000 24 -23.8649 2.00000 25 -23.8602 2.00000 26 -23.8593 2.00000 27 -23.7106 2.00000 28 -23.7106 2.00000 29 -23.5876 2.00000 30 -23.5872 2.00000 31 -23.4768 2.00000 32 -23.4768 2.00000 33 -23.4637 2.00000 34 -23.4635 2.00000 35 -23.2810 2.00000 36 -23.2808 2.00000 37 -23.2431 2.00000 38 -23.2406 2.00000 39 -23.2019 2.00000 40 -23.1997 2.00000 41 -22.9286 2.00000 42 -22.9284 2.00000 43 -17.5353 2.00000 44 -17.5320 2.00000 45 -17.4394 2.00000 46 -17.4334 2.00000 47 -17.3584 2.00000 48 -17.3582 2.00000 49 -17.2912 2.00000 50 -17.2829 2.00000 51 -17.2013 2.00000 52 -17.1975 2.00000 53 -17.0164 2.00000 54 -17.0068 2.00000 55 -16.4156 2.00000 56 -16.4155 2.00000 57 -16.3258 2.00000 58 -16.3255 2.00000 59 -16.2659 2.00000 60 -16.2619 2.00000 61 -16.1947 2.00000 62 -16.1936 2.00000 63 -16.1777 2.00000 64 -16.1735 2.00000 65 -16.1445 2.00000 66 -16.1415 2.00000 67 -15.7612 2.00000 68 -15.7564 2.00000 69 -15.7453 2.00000 70 -15.7443 2.00000 71 -15.7176 2.00000 72 -15.7122 2.00000 73 -15.2497 2.00000 74 -15.2492 2.00000 75 -15.2196 2.00000 76 -15.2185 2.00000 77 -15.1886 2.00000 78 -15.1869 2.00000 79 -12.5341 2.00000 80 -12.5340 2.00000 81 -12.2064 2.00000 82 -12.1721 2.00000 83 -12.1300 2.00000 84 -12.0913 2.00000 85 -12.0816 2.00000 86 -12.0567 2.00000 87 -12.0396 2.00000 88 -12.0319 2.00000 89 -12.0019 2.00000 90 -11.9918 2.00000 91 -11.8570 2.00000 92 -11.7781 2.00000 93 -11.6924 2.00000 94 -11.6844 2.00000 95 -11.6584 2.00000 96 -11.6530 2.00000 97 -11.6407 2.00000 98 -11.6273 2.00000 99 -11.5383 2.00000 100 -11.5358 2.00000 101 -11.5317 2.00000 102 -11.5122 2.00000 103 -11.3799 2.00000 104 -11.3797 2.00000 105 -11.3553 2.00000 106 -11.3477 2.00000 107 -11.1807 2.00000 108 -11.1619 2.00000 109 -11.0730 2.00000 110 -10.9417 2.00000 111 -10.9210 2.00000 112 -10.8057 2.00000 113 -10.7471 2.00000 114 -10.7469 2.00000 115 -10.3149 2.00000 116 -10.2823 2.00000 117 -10.0633 2.00000 118 -10.0041 2.00000 119 -9.5066 2.00000 120 -9.4701 2.00000 121 -9.4437 2.00000 122 -9.4171 2.00000 123 -9.2887 2.00000 124 -9.2198 2.00000 125 -9.1175 2.00000 126 -9.1111 2.00000 127 -9.0989 2.00000 128 -9.0061 2.00000 129 -8.9605 2.00000 130 -8.9003 2.00000 131 -8.8857 2.00000 132 -8.8756 2.00000 133 -8.8395 2.00000 134 -8.8354 2.00000 135 -8.8174 2.00000 136 -8.7959 2.00000 137 -8.6168 2.00000 138 -8.5963 2.00000 139 -8.5504 2.00000 140 -8.4837 2.00000 141 -8.4166 2.00000 142 -8.3926 2.00000 143 -8.3080 2.00000 144 -8.2032 2.00000 145 -8.1476 2.00000 146 -8.1419 2.00000 147 -8.0610 2.00000 148 -8.0512 2.00000 149 -8.0203 2.00000 150 -7.9187 2.00000 151 -7.2459 2.00000 152 -7.2308 2.00000 153 -7.0999 2.00000 154 -7.0951 2.00000 155 -6.9665 2.00000 156 -6.9576 2.00000 157 -6.8000 2.00000 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0.782E+01 -.692E+02 -.117E+03 -.835E+01 0.762E+02 0.120E+03 0.517E+00 -.701E+01 -.284E+01 0.113E-04 -.444E-04 0.330E-03 0.782E+01 0.692E+02 -.117E+03 -.835E+01 -.762E+02 0.120E+03 0.517E+00 0.701E+01 -.284E+01 0.113E-04 0.444E-04 0.330E-03 ----------------------------------------------------------------------------------------------- -.357E+02 0.542E-10 -.113E+03 -.494E-12 0.000E+00 -.617E-11 0.358E+02 0.000E+00 0.113E+03 -.179E-01 -.222E-11 0.594E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.04999 2.22955 4.08292 0.005737 -0.000728 -0.007979 12.10949 7.32145 4.08292 0.005737 0.000728 -0.007979 1.24204 7.01264 6.47572 0.000811 -0.001425 -0.004991 9.30154 2.53836 6.47572 0.000811 0.001425 -0.004991 1.41885 7.24764 10.70773 -0.002791 -0.001129 0.004594 9.47835 2.30336 10.70773 -0.002791 0.001129 0.004594 4.05283 2.34916 8.50845 -0.002410 0.016528 -0.014062 12.11233 7.20184 8.50845 -0.002410 -0.016528 -0.014062 6.79723 7.23190 5.14452 0.010452 0.010431 -0.008668 14.85673 2.31910 5.14452 0.010452 -0.010431 -0.008668 6.79733 7.25123 12.12020 -0.003900 0.001292 -0.000472 14.85683 2.29977 12.12020 -0.003900 -0.001292 -0.000472 11.91355 2.35675 8.40721 0.003999 0.005387 0.004596 3.85405 7.19425 8.40721 0.003999 -0.005387 0.004596 2.44832 9.20463 4.60212 0.002006 -0.003681 -0.003779 10.50782 0.34637 4.60212 0.002006 0.003681 -0.003779 2.84817 5.06292 12.25729 -0.002515 -0.000712 0.004561 10.90767 4.48808 12.25729 -0.002515 0.000712 0.004561 2.65585 4.79554 4.74043 0.002845 0.002981 -0.003662 10.71535 4.75546 4.74043 0.002845 -0.002981 -0.003662 2.48301 0.18441 12.28968 -0.002094 0.001303 -0.000824 10.54251 9.36659 12.28968 -0.002094 -0.001303 -0.000824 6.95463 2.83687 4.37700 0.005289 -0.008096 0.009205 15.01413 6.71413 4.37700 0.005289 0.008096 0.009205 6.69587 2.45215 12.03870 -0.002109 -0.001145 -0.002700 14.75537 7.09885 12.03870 -0.002109 0.001145 -0.002700 0.24563 9.39564 8.45427 0.004536 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13.72935 0.019072 0.016915 -0.022398 4.88123 7.00634 4.40049 0.009947 -0.019238 0.003566 12.94073 2.54466 4.40049 0.009947 0.019238 0.003566 4.80013 7.47681 12.69258 0.017116 -0.009733 0.000597 12.85963 2.07419 12.69258 0.017116 0.009733 0.000597 6.96860 9.02430 3.95903 0.023446 0.011191 -0.011133 15.02810 0.52670 3.95903 0.023446 -0.011191 -0.011133 6.66060 5.42665 13.15237 -0.003806 -0.020719 -0.005383 14.72010 4.12435 13.15237 -0.003806 0.020719 -0.005383 6.06092 8.46446 6.70141 -0.012809 -0.027615 0.032943 14.12042 1.08654 6.70141 -0.012809 0.027615 0.032943 6.28250 6.37731 10.33093 0.005236 -0.007390 -0.012905 14.34200 3.17369 10.33093 0.005236 0.007390 -0.012905 8.75041 7.60173 5.74782 -0.004381 -0.003088 0.004185 0.69091 1.94927 5.74782 -0.004381 0.003088 0.004185 8.81076 6.86092 11.67200 -0.018978 0.011526 -0.004340 0.75126 2.69008 11.67200 -0.018978 -0.011526 -0.004340 6.60945 5.47455 6.20647 -0.011841 -0.004306 -0.000393 14.66895 4.07645 6.20647 -0.011841 0.004306 -0.000393 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8.78202 7.30722 0.001475 0.009509 0.004585 14.84709 0.76898 7.30722 0.001475 -0.009509 0.004585 9.32597 6.05986 11.94101 0.010308 -0.009931 0.002799 1.26647 3.49114 11.94101 0.010308 0.009931 0.002799 9.20957 8.41819 5.42236 0.007097 -0.007090 0.008349 1.15007 1.13281 5.42236 0.007097 0.007090 0.008349 9.18437 7.36130 6.60661 0.009994 0.007229 -0.012692 1.12487 2.18970 6.60661 0.009994 -0.007229 -0.012692 9.43743 7.62220 11.79839 0.009901 0.005979 0.000319 1.37793 1.92880 11.79839 0.009901 -0.005979 0.000319 7.09676 5.25969 7.04420 0.010385 0.009490 0.024522 15.15626 4.29131 7.04420 0.010385 -0.009490 0.024522 7.18126 9.13466 10.22808 -0.002350 0.001101 0.001300 15.24076 0.41634 10.22808 -0.002350 -0.001101 0.001300 6.59386 4.62374 5.70016 0.005864 0.008558 -0.001216 14.65336 4.92726 5.70016 0.005864 -0.008558 -0.001216 6.66708 0.42814 11.45234 -0.010382 0.015792 0.008792 14.72658 9.12286 11.45234 -0.010382 -0.015792 0.008792 ----------------------------------------------------------------------------------- total drift: -0.009839 0.000000 0.042946 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2681739666 eV energy without entropy= -648.2681739666 energy(sigma->0) = -648.26817397 d Force = 0.9858263E-03[ 0.812E-03, 0.116E-02] d Energy = 0.1039480E-02-0.537E-04 d Force =-0.4829696E+01[-0.483E+01,-0.483E+01] d Ewald =-0.4829696E+01 0.626E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.1103758E-02 (-0.9586436E-01) number of electron 480.0000011 magnetization augmentation part 17.4915593 magnetization free energy = -0.640591474570E+03 energy without entropy= -0.640591474570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2246608E-02 (-0.2466588E-02) number of electron 480.0000011 magnetization augmentation part 17.4914705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7719 0.7719 free energy = -0.640593721178E+03 energy without entropy= -0.640593721178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1159917E-03 (-0.3434600E-04) number of electron 480.0000011 magnetization augmentation part 17.4912261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5161 1.0415 1.9908 free energy = -0.640593605186E+03 energy without entropy= -0.640593605186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5137329E-04 (-0.4892363E-04) number of electron 480.0000011 magnetization augmentation part 17.4912090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2689 2.0717 1.0722 0.6629 free energy = -0.640593553813E+03 energy without entropy= -0.640593553813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5541013E-05 (-0.9283289E-05) number of electron 480.0000011 magnetization augmentation part 17.4912090 magnetization free energy = -0.640593559354E+03 energy without entropy= -0.640593559354E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0621 2 -40.0621 3 -39.5681 4 -39.5681 5 -39.0504 6 -39.0504 7 -43.0087 8 -43.0087 9 -43.6312 10 -43.6312 11 -42.7507 12 -42.7507 13 -97.7094 14 -97.7094 15 -97.7432 16 -97.7432 17 -96.5735 18 -96.5735 19 -97.5613 20 -97.5613 21 -96.8550 22 -96.8550 23 -97.4205 24 -97.4205 25 -96.6821 26 -96.6821 27 -97.8992 28 -97.8992 29 -97.8142 30 -97.8142 31 -79.7077 32 -79.7077 33 -79.1900 34 -79.1900 35 -79.1069 36 -79.1069 37 -78.8943 38 -78.8943 39 -79.6451 40 -79.6451 41 -78.4086 42 -78.4086 43 -79.6807 44 -79.6807 45 -79.1791 46 -79.1791 47 -79.5097 48 -79.5097 49 -78.7189 50 -78.7189 51 -80.1710 52 -80.1710 53 -78.8986 54 -78.8986 55 -79.7698 56 -79.7698 57 -78.8606 58 -78.8606 59 -79.4713 60 -79.4713 61 -78.6682 62 -78.6682 63 -79.3615 64 -79.3615 65 -78.6621 66 -78.6621 67 -42.8854 68 -42.8854 69 -42.9855 70 -42.9855 71 -42.7534 72 -42.7534 73 -42.7317 74 -42.7317 75 -42.5064 76 -42.5064 77 -42.0418 78 -42.0418 79 -42.6680 80 -42.6680 81 -42.5038 82 -42.5038 83 -41.5390 84 -41.5390 85 -43.0713 86 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0.771E+01 -.691E+02 -.118E+03 -.824E+01 0.762E+02 0.120E+03 0.507E+00 -.701E+01 -.285E+01 0.104E-04 -.867E-04 0.554E-03 0.771E+01 0.691E+02 -.118E+03 -.824E+01 -.762E+02 0.120E+03 0.507E+00 0.701E+01 -.285E+01 0.104E-04 0.867E-04 0.554E-03 ----------------------------------------------------------------------------------------------- -.368E+02 0.757E-10 -.113E+03 0.728E-13 0.853E-13 -.529E-11 0.369E+02 0.000E+00 0.113E+03 -.331E-01 -.555E-11 0.900E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.05132 2.22980 4.08188 0.003962 -0.002255 -0.008970 12.11082 7.32120 4.08188 0.003962 0.002255 -0.008970 1.24096 7.01280 6.47711 0.004401 -0.002107 -0.011114 9.30046 2.53820 6.47711 0.004401 0.002107 -0.011114 1.41843 7.24856 10.70917 -0.002662 -0.004028 0.001105 9.47793 2.30244 10.70917 -0.002662 0.004028 0.001105 4.05244 2.34881 8.50829 -0.003673 0.020420 -0.017025 12.11194 7.20219 8.50829 -0.003673 -0.020420 -0.017025 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----------------------------------------------------------------------------------- total drift: -0.009341 0.000000 0.037447 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2689642309 eV energy without entropy= -648.2689642309 energy(sigma->0) = -648.26896423 d Force = 0.7793990E-03[-0.661E-04, 0.162E-02] d Energy = 0.7902643E-03-0.109E-04 d Force =-0.9646378E+01[-0.964E+01,-0.966E+01] d Ewald =-0.9646382E+01 0.374E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6114161E-03 (-0.1258186E-01) number of electron 480.0000011 magnetization augmentation part 17.4914196 magnetization free energy = -0.640594165229E+03 energy without entropy= -0.640594165229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2949637E-03 (-0.3358336E-03) number of electron 480.0000011 magnetization augmentation part 17.4913334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8159 0.8159 free energy = -0.640594460193E+03 energy without entropy= -0.640594460193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1319854E-04 (-0.5123965E-05) number of electron 480.0000011 magnetization augmentation part 17.4913640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4534 1.0792 1.8275 free energy = -0.640594446994E+03 energy without entropy= -0.640594446994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.4316193E-05 (-0.4921500E-05) number of electron 480.0000011 magnetization augmentation part 17.4913640 magnetization free energy = -0.640594442678E+03 energy without entropy= -0.640594442678E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0603 2 -40.0603 3 -39.5681 4 -39.5681 5 -39.0498 6 -39.0498 7 -43.0071 8 -43.0071 9 -43.6299 10 -43.6299 11 -42.7510 12 -42.7510 13 -97.7077 14 -97.7077 15 -97.7425 16 -97.7425 17 -96.5731 18 -96.5731 19 -97.5598 20 -97.5598 21 -96.8554 22 -96.8554 23 -97.4200 24 -97.4200 25 -96.6841 26 -96.6841 27 -97.8985 28 -97.8985 29 -97.8136 30 -97.8136 31 -79.7078 32 -79.7078 33 -79.1892 34 -79.1892 35 -79.1049 36 -79.1049 37 -78.8932 38 -78.8932 39 -79.6448 40 -79.6448 41 -78.4089 42 -78.4089 43 -79.6800 44 -79.6800 45 -79.1806 46 -79.1806 47 -79.5097 48 -79.5097 49 -78.7187 50 -78.7187 51 -80.1691 52 -80.1691 53 -78.8993 54 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0.001 -0.000 0.001 0.002 0.002 -0.000 0.002 0.001 0.010 -0.114 0.001 -0.009 0.101 0.003 -0.000 -0.001 0.002 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1228184 Edisp (eV): -7.67531 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 95483.19619 96402.53870************ 0.00000 0.00000 151.50170 Hartree102984.21834103207.68598-95904.00400 0.00000 -0.00000 93.44238 E(xc) -2037.94944 -2033.35849 -2041.62903 -0.00000 0.00000 0.51086 Local ************************196333.86938 -0.00000 0.00000 -236.22801 n-local 79.79589 82.94061 76.90274 -0.00000 0.00000 -0.35875 augment -43.31802 -55.98458 -34.23247 0.00000 -0.00000 -0.42583 Kinetic 8298.74275 8088.31663 8464.51027 -0.00000 -0.00000 -9.27550 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.58133 -8.81684 -8.21216 -0.00000 0.00000 0.06090 ------------------------------------------------------------------------------------- Total -10.15956 -13.29186 -2.59422 0.00000 0.00000 -0.77224 in kB -4.06654 -5.32030 -1.03838 0.00000 0.00000 -0.30910 external pressure = -3.48 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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-.374E+01 -.504E+00 0.702E+01 0.137E-04 -.748E-04 0.728E-03 -.333E+02 0.681E+01 0.758E+01 0.371E+02 -.735E+01 -.146E+02 -.374E+01 0.504E+00 0.702E+01 0.137E-04 0.748E-04 0.728E-03 0.496E+01 0.664E+02 0.112E+03 -.520E+01 -.731E+02 -.116E+03 0.245E+00 0.666E+01 0.403E+01 -.168E-05 -.381E-04 -.627E-04 0.496E+01 -.664E+02 0.112E+03 -.520E+01 0.731E+02 -.116E+03 0.245E+00 -.666E+01 0.403E+01 -.168E-05 0.381E-04 -.627E-04 0.769E+01 -.691E+02 -.118E+03 -.821E+01 0.761E+02 0.120E+03 0.504E+00 -.700E+01 -.285E+01 0.180E-03 -.697E-04 0.484E-03 0.769E+01 0.691E+02 -.118E+03 -.821E+01 -.761E+02 0.120E+03 0.504E+00 0.700E+01 -.285E+01 0.180E-03 0.697E-04 0.484E-03 ----------------------------------------------------------------------------------------------- -.372E+02 -.197E-10 -.113E+03 0.101E-12 -.995E-13 0.385E-11 0.372E+02 0.000E+00 0.113E+03 0.345E-02 0.956E-11 0.711E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.05178 2.22987 4.08148 0.004107 -0.002645 -0.009223 12.11128 7.32113 4.08148 0.004107 0.002645 -0.009223 1.24063 7.01285 6.47749 0.005698 -0.002346 -0.012885 9.30013 2.53815 6.47749 0.005698 0.002346 -0.012885 1.41827 7.24884 10.70966 -0.002487 -0.004938 -0.000236 9.47777 2.30216 10.70966 -0.002487 0.004938 -0.000236 4.05228 2.34883 8.50812 -0.004986 0.020704 -0.017043 12.11178 7.20217 8.50812 -0.004986 -0.020704 -0.017043 6.79752 7.23397 5.14590 0.004688 0.004940 -0.010271 14.85702 2.31703 5.14590 0.004688 -0.004940 -0.010271 6.79774 7.25116 12.11942 -0.009075 0.002849 -0.002178 14.85724 2.29984 12.11942 -0.009075 -0.002849 -0.002178 11.91513 2.35689 8.40784 -0.000565 0.007341 0.005034 3.85563 7.19411 8.40784 -0.000565 -0.007341 0.005034 2.44986 9.20633 4.60110 0.000974 -0.007969 -0.002134 10.50936 0.34467 4.60110 0.000974 0.007969 -0.002134 2.84709 5.06370 12.25990 0.000555 -0.002967 -0.000075 10.90659 4.48730 12.25990 0.000555 0.002967 -0.000075 2.65653 4.79426 4.73759 0.000239 0.006010 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0.000964 -0.005378 4.15502 1.11461 6.73074 -0.009181 -0.000304 -0.008900 12.21452 8.43639 6.73074 -0.009181 0.000304 -0.008900 4.34026 3.36936 10.23377 -0.044439 0.025396 -0.004687 12.39976 6.18164 10.23377 -0.044439 -0.025396 -0.004687 7.75204 6.02051 3.65759 0.014314 0.016109 -0.007697 15.81154 3.53049 3.65759 0.014314 -0.016109 -0.007697 7.56160 8.45377 13.73037 0.043823 -0.028444 -0.037153 15.62110 1.09723 13.73037 0.043823 0.028444 -0.037153 4.88279 7.00712 4.40143 0.002247 -0.012892 -0.003455 12.94229 2.54388 4.40143 0.002247 0.012892 -0.003455 4.80080 7.47715 12.69233 0.012473 -0.008675 0.000065 12.86030 2.07385 12.69233 0.012473 0.008675 0.000065 6.97157 9.02594 3.96088 0.016207 -0.013642 -0.016000 15.03107 0.52506 3.96088 0.016207 0.013642 -0.016000 6.65844 5.42651 13.14957 0.013048 -0.006201 0.000926 14.71794 4.12449 13.14957 0.013048 0.006201 0.000926 6.06132 8.46586 6.70378 -0.031066 -0.046198 0.025935 14.12082 1.08514 6.70378 -0.031066 0.046198 0.025935 6.28332 6.37611 10.33061 0.010841 -0.000620 -0.001648 14.34282 3.17489 10.33061 0.010841 0.000620 -0.001648 8.74933 7.60258 5.74820 0.013214 -0.000132 0.005319 0.68983 1.94842 5.74820 0.013214 0.000132 0.005319 8.81061 6.86059 11.67066 -0.010444 0.018833 0.002904 0.75111 2.69041 11.67066 -0.010444 -0.018833 0.002904 6.61131 5.47539 6.20640 -0.018802 0.007683 0.001530 14.67081 4.07561 6.20640 -0.018802 -0.007683 0.001530 6.71600 9.05429 11.09031 0.007882 -0.015867 -0.001538 14.77550 0.49671 11.09031 0.007882 0.015867 -0.001538 9.51527 6.31403 8.51194 0.009725 0.025920 0.001355 1.45577 3.23697 8.51194 0.009725 -0.025920 0.001355 9.49943 7.90705 8.62327 0.005798 -0.013201 0.001308 1.43993 1.64395 8.62327 0.005798 0.013201 0.001308 6.63112 3.10407 8.52918 -0.011782 0.008456 -0.002888 14.69062 6.44693 8.52918 -0.011782 -0.008456 -0.002888 6.71081 1.54149 8.51548 -0.001194 0.001627 -0.002789 14.77031 8.00951 8.51548 -0.001194 -0.001627 -0.002789 11.62388 5.23982 6.59474 -0.008506 0.001924 -0.003340 3.56438 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4.26304 0.012749 0.022889 0.006942 15.09755 9.13864 4.26304 0.012749 -0.022889 0.006942 5.46232 6.54326 9.81803 -0.005062 -0.002045 -0.007707 13.52182 3.00774 9.81803 -0.005062 0.002045 -0.007707 5.38873 7.98901 7.27912 0.032475 0.037133 -0.020810 13.44823 1.56199 7.27912 0.032475 -0.037133 -0.020810 6.84375 5.74088 9.83024 0.002132 0.000903 0.002045 14.90325 3.81012 9.83024 0.002132 -0.000903 0.002045 6.78890 8.78206 7.30857 0.010060 0.019189 0.013823 14.84840 0.76894 7.30857 0.010060 -0.019189 0.013823 9.32624 6.06013 11.94097 0.008265 -0.011160 0.001806 1.26674 3.49087 11.94097 0.008265 0.011160 0.001806 9.21005 8.41759 5.42167 0.005375 0.000483 -0.000188 1.15055 1.13341 5.42167 0.005375 -0.000483 -0.000188 9.18730 7.36093 6.60420 0.001363 -0.004287 0.003713 1.12780 2.19007 6.60420 0.001363 0.004287 0.003713 9.43623 7.62254 11.79953 0.008894 0.001635 -0.004678 1.37673 1.92846 11.79953 0.008894 -0.001635 -0.004678 7.09661 5.26358 7.04617 0.007752 -0.006562 0.011412 15.15611 4.28742 7.04617 0.007752 0.006562 0.011412 7.18142 9.13507 10.22856 -0.003631 0.004959 0.000213 15.24092 0.41593 10.22856 -0.003631 -0.004959 0.000213 6.59471 4.62414 5.70078 0.012657 0.011803 0.012007 14.65421 4.92686 5.70078 0.012657 -0.011803 0.012007 6.66628 0.42821 11.45310 -0.011274 0.009156 0.000377 14.72578 9.12279 11.45310 -0.011274 -0.009156 0.000377 ----------------------------------------------------------------------------------- total drift: 0.006412 -0.000000 0.048737 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2697570414 eV energy without entropy= -648.2697570414 energy(sigma->0) = -648.26975704 d Force = 0.7697020E-03[ 0.557E-03, 0.983E-03] d Energy = 0.7928105E-03-0.231E-04 d Force =-0.3416471E+01[-0.342E+01,-0.342E+01] d Ewald =-0.3416471E+01 0.250E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000793 1 .order -0.000770 -0.000983 -0.000557 (g-gl).g = 0.767E-02 g.g = 0.725E-02 gl.gl = 0.382E-02 g(Force) = 0.725E-02 g(Stress)= 0.000E+00 ortho =-0.792E-04 gamma = 2.00565 trial = 0.13850 opt step = 0.31953 (harmonic = 0.31953) maximal distance =0.00324337 next E = -648.270098 (d E = -0.00113) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1216169E-03 (-0.2153320E-01) number of electron 480.0000011 magnetization augmentation part 17.4917136 magnetization free energy = -0.640594568611E+03 energy without entropy= -0.640594568611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4909778E-03 (-0.5568231E-03) number of electron 480.0000011 magnetization augmentation part 17.4915999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8114 0.8114 free energy = -0.640595059589E+03 energy without entropy= -0.640595059589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2441346E-04 (-0.9094389E-05) number of electron 480.0000011 magnetization augmentation part 17.4916239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4233 1.0898 1.7567 free energy = -0.640595035176E+03 energy without entropy= -0.640595035176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1003359E-04 (-0.8074601E-05) number of electron 480.0000011 magnetization augmentation part 17.4916049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3112 2.1393 1.0548 0.7395 free energy = -0.640595025142E+03 energy without entropy= -0.640595025142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.2036406E-05 (-0.1593991E-05) number of electron 480.0000011 magnetization augmentation part 17.4916049 magnetization free energy = -0.640595027178E+03 energy without entropy= -0.640595027178E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0583 2 -40.0583 3 -39.5682 4 -39.5682 5 -39.0490 6 -39.0490 7 -43.0053 8 -43.0053 9 -43.6286 10 -43.6286 11 -42.7508 12 -42.7508 13 -97.7057 14 -97.7057 15 -97.7420 16 -97.7420 17 -96.5722 18 -96.5722 19 -97.5580 20 -97.5580 21 -96.8558 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----------------------------------------------------------------------------------------------- -.376E+02 0.622E-10 -.113E+03 -.160E-13 0.213E-12 0.810E-12 0.376E+02 0.000E+00 0.113E+03 -.137E-01 -.347E-11 0.446E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.05239 2.22995 4.08095 0.002865 -0.003102 -0.009653 12.11189 7.32105 4.08095 0.002865 0.003102 -0.009653 1.24020 7.01290 6.47800 0.008112 -0.003027 -0.014708 9.29970 2.53810 6.47800 0.008112 0.003027 -0.014708 1.41806 7.24921 10.71030 -0.001404 -0.006524 -0.002211 9.47756 2.30179 10.71030 -0.001404 0.006524 -0.002211 4.05208 2.34885 8.50790 -0.006433 0.021150 -0.016758 12.11158 7.20215 8.50790 -0.006433 -0.021150 -0.016758 6.79766 7.23469 5.14628 0.002296 0.002262 -0.010429 14.85716 2.31631 5.14628 0.002296 -0.002262 -0.010429 6.79782 7.25116 12.11916 -0.009176 0.002331 -0.003976 14.85732 2.29984 12.11916 -0.009176 -0.002331 -0.003976 11.91566 2.35697 8.40806 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-0.002930 1.15075 1.13362 5.42145 0.005026 -0.002984 -0.002930 9.18827 7.36080 6.60340 -0.000436 -0.008670 0.011146 1.12877 2.19020 6.60340 -0.000436 0.008670 0.011146 9.43591 7.62266 11.79989 0.008028 0.000836 -0.006338 1.37641 1.92834 11.79989 0.008028 -0.000836 -0.006338 7.09665 5.26482 7.04696 0.001895 -0.009275 -0.001710 15.15615 4.28618 7.04696 0.001895 0.009275 -0.001710 7.18144 9.13523 10.22874 -0.001780 0.005805 -0.004139 15.24094 0.41577 10.22874 -0.001780 -0.005805 -0.004139 6.59506 4.62437 5.70106 0.014499 0.009116 0.013565 14.65456 4.92663 5.70106 0.014499 -0.009116 0.013565 6.66595 0.42836 11.45338 -0.010817 -0.004607 -0.006919 14.72545 9.12264 11.45338 -0.010817 0.004607 -0.006919 ----------------------------------------------------------------------------------- total drift: -0.011269 0.000000 0.053251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2702210829 eV energy without entropy= -648.2702210828 energy(sigma->0) = -648.27022108 d Force = 0.4262770E-03[ 0.125E-03, 0.728E-03] d Energy = 0.4640415E-03-0.378E-04 d Force =-0.4462990E+01[-0.446E+01,-0.446E+01] d Ewald =-0.4462990E+01-0.304E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2053554E-04 (-0.9258882E-03) number of electron 480.0000011 magnetization augmentation part 17.4916738 magnetization free energy = -0.640595045678E+03 energy without entropy= -0.640595045678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2238535E-04 (-0.2518217E-04) number of electron 480.0000011 magnetization augmentation part 17.4916590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8439 0.8439 free energy = -0.640595068063E+03 energy without entropy= -0.640595068063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.7141971E-06 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.58225 -8.81671 -8.21451 -0.00000 0.00000 0.06127 ------------------------------------------------------------------------------------- Total -10.02993 -13.38576 -2.54486 0.00000 0.00000 -0.94567 in kB -4.01466 -5.35788 -1.01862 0.00000 0.00000 -0.37852 external pressure = -3.46 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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4.28592 7.04712 0.000703 0.009805 -0.004366 7.18144 9.13526 10.22877 -0.001400 0.005961 -0.004957 15.24094 0.41574 10.22877 -0.001400 -0.005961 -0.004957 6.59514 4.62441 5.70112 0.014863 0.008410 0.013818 14.65464 4.92659 5.70112 0.014863 -0.008410 0.013818 6.66588 0.42840 11.45344 -0.010735 -0.007437 -0.008374 14.72538 9.12260 11.45344 -0.010735 0.007437 -0.008374 ----------------------------------------------------------------------------------- total drift: -0.016177 0.000000 0.051169 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2702359798 eV energy without entropy= -648.2702359798 energy(sigma->0) = -648.27023598 d Force = 0.1397241E-04[ 0.205E-05, 0.259E-04] d Energy = 0.1489694E-04-0.925E-06 d Force =-0.9247528E+00[-0.925E+00,-0.925E+00] d Ewald =-0.9247523E+00-0.443E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2718315E-03 (-0.1005080E-02) number of electron 480.0000011 magnetization augmentation part 17.4916567 magnetization free energy = -0.640595339894E+03 energy without entropy= -0.640595339894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2099541E-04 (-0.2362270E-04) number of electron 480.0000011 magnetization augmentation part 17.4916041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8511 0.8511 free energy = -0.640595360890E+03 energy without entropy= -0.640595360890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.1016819E-05 (-0.2732943E-06) number of electron 480.0000011 magnetization augmentation part 17.4916041 magnetization free energy = -0.640595359873E+03 energy without entropy= -0.640595359873E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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3.81014 9.82978 0.006982 0.004157 -0.000473 6.78963 8.78242 7.30940 -0.003650 0.014455 0.005625 14.84913 0.76858 7.30940 -0.003650 -0.014455 0.005625 9.32648 6.06010 11.94097 -0.002876 0.003947 -0.004239 1.26698 3.49090 11.94097 -0.002876 -0.003947 -0.004239 9.21036 8.41733 5.42134 0.005967 0.004311 -0.003110 1.15086 1.13367 5.42134 0.005967 -0.004311 -0.003110 9.18862 7.36067 6.60322 -0.000656 -0.008824 0.012842 1.12912 2.19033 6.60322 -0.000656 0.008824 0.012842 9.43585 7.62271 11.79996 0.008004 0.000952 -0.006635 1.37635 1.92829 11.79996 0.008004 -0.000952 -0.006635 7.09666 5.26519 7.04721 0.000645 -0.008990 -0.004165 15.15616 4.28581 7.04721 0.000645 0.008990 -0.004165 7.18143 9.13534 10.22876 -0.003150 0.005358 -0.001933 15.24093 0.41566 10.22876 -0.003150 -0.005358 -0.001933 6.59532 4.62452 5.70128 0.014265 0.010010 0.013894 14.65482 4.92648 5.70128 0.014265 -0.010010 0.013894 6.66573 0.42835 11.45341 -0.010910 -0.006103 -0.007530 14.72523 9.12265 11.45341 -0.010910 0.006103 -0.007530 ----------------------------------------------------------------------------------- total drift: -0.016482 0.000000 0.057371 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2704918100 eV energy without entropy= -648.2704918100 energy(sigma->0) = -648.27049181 d Force = 0.2552586E-03[ 0.237E-03, 0.273E-03] d Energy = 0.2558302E-03-0.572E-06 d Force =-0.5793793E+00[-0.579E+00,-0.579E+00] d Ewald =-0.5793782E+00-0.111E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000256 1 .order -0.000255 -0.000273 -0.000237 (g-gl).g = 0.115E-02 g.g = 0.149E-02 gl.gl = 0.725E-02 g(Force) = 0.149E-02 g(Stress)= 0.000E+00 ortho = 0.546E-04 gamma = 0.15919 trial = 0.18221 opt step = 0.72886 (harmonic = 1.38468) maximal distance =0.00144403 next E = -648.271274 (d E = -0.00104) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4676036E-03 (-0.9107097E-02) number of electron 480.0000011 magnetization augmentation part 17.4916419 magnetization free energy = -0.640595828493E+03 energy without entropy= -0.640595828493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1918053E-03 (-0.2175407E-03) number of electron 480.0000011 magnetization augmentation part 17.4914722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8341 0.8341 free energy = -0.640596020299E+03 energy without entropy= -0.640596020299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1177335E-04 (-0.3614423E-05) number of electron 480.0000011 magnetization augmentation part 17.4915477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 1.1057 1.7322 free energy = -0.640596008525E+03 energy without entropy= -0.640596008525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.3922767E-05 (-0.2977119E-05) number of electron 480.0000011 magnetization augmentation part 17.4915477 magnetization free energy = -0.640596004602E+03 energy without entropy= -0.640596004602E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0591 2 -40.0591 3 -39.5684 4 -39.5684 5 -39.0473 6 -39.0473 7 -43.0051 8 -43.0051 9 -43.6290 10 -43.6290 11 -42.7479 12 -42.7479 13 -97.7024 14 -97.7024 15 -97.7424 16 -97.7424 17 -96.5700 18 -96.5700 19 -97.5583 20 -97.5583 21 -96.8545 22 -96.8545 23 -97.4211 24 -97.4211 25 -96.6877 26 -96.6877 27 -97.8969 28 -97.8969 29 -97.8120 30 -97.8120 31 -79.7083 32 -79.7083 33 -79.1881 34 -79.1881 35 -79.1036 36 -79.1036 37 -78.8891 38 -78.8891 39 -79.6462 40 -79.6462 41 -78.4085 42 -78.4085 43 -79.6811 44 -79.6811 45 -79.1821 46 -79.1821 47 -79.5109 48 -79.5109 49 -78.7174 50 -78.7174 51 -80.1670 52 -80.1670 53 -78.8976 54 -78.8976 55 -79.7683 56 -79.7683 57 -78.8551 58 -78.8551 59 -79.4768 60 -79.4768 61 -78.6670 62 -78.6670 63 -79.3576 64 -79.3576 65 -78.6606 66 -78.6606 67 -42.9054 68 -42.9054 69 -42.9992 70 -42.9992 71 -42.7488 72 -42.7488 73 -42.7275 74 -42.7275 75 -42.5055 76 -42.5055 77 -42.0380 78 -42.0380 79 -42.6620 80 -42.6620 81 -42.4971 82 -42.4971 83 -41.5553 84 -41.5553 85 -43.0744 86 -43.0744 87 -41.6452 88 -41.6452 89 -43.1793 90 -43.1793 91 -42.6350 92 -42.6350 93 -43.0899 94 -43.0899 95 -43.2584 96 -43.2584 97 -43.0492 98 -43.0492 99 -42.7755 100 -42.7755 101 -42.2082 102 -42.2082 103 -41.9441 104 -41.9441 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272 2.9849 0.00000 273 3.0269 0.00000 274 3.0838 0.00000 275 3.1372 0.00000 276 3.1638 0.00000 277 3.1793 0.00000 278 3.1912 0.00000 279 3.2058 0.00000 280 3.2412 0.00000 281 3.3110 0.00000 282 3.3216 0.00000 283 3.3458 0.00000 284 3.3599 0.00000 285 3.3788 0.00000 286 3.4084 0.00000 287 3.4340 0.00000 288 3.4580 0.00000 289 3.4648 0.00000 290 3.4906 0.00000 291 3.5572 0.00000 292 3.6286 0.00000 293 3.6596 0.00000 294 3.6920 0.00000 295 3.7018 0.00000 296 3.7519 0.00000 297 3.7778 0.00000 298 3.7847 0.00000 299 3.8334 0.00000 300 3.8356 0.00000 301 3.8431 0.00000 302 3.8701 0.00000 303 3.8859 0.00000 304 3.8937 0.00000 305 3.9569 0.00000 306 3.9890 0.00000 307 4.0237 0.00000 308 4.0647 0.00000 309 4.0772 0.00000 310 4.1022 0.00000 311 4.1270 0.00000 312 4.1520 0.00000 313 4.2115 0.00000 314 4.2463 0.00000 315 4.2901 0.00000 316 4.2997 0.00000 317 4.3180 0.00000 318 4.3277 0.00000 319 4.3565 0.00000 320 4.3753 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 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0.010016 0.014008 1.43975 1.64489 8.62436 -0.007730 -0.010016 0.014008 6.63005 3.10532 8.52858 -0.011926 0.008092 -0.003168 14.68955 6.44568 8.52858 -0.011926 -0.008092 -0.003168 6.71011 1.54293 8.51516 -0.000444 -0.000876 -0.002239 14.76961 8.00807 8.51516 -0.000444 0.000876 -0.002239 11.62206 5.24178 6.59430 -0.007610 -0.006458 -0.004016 3.56256 4.30922 6.59430 -0.007610 0.006458 -0.004016 11.57667 8.98309 10.49425 -0.009457 0.012490 -0.009328 3.51717 0.56791 10.49425 -0.009457 -0.012490 -0.009328 4.09263 5.00479 7.90098 -0.013352 -0.000736 -0.011445 12.15213 4.54621 7.90098 -0.013352 0.000736 -0.011445 3.87042 9.24125 9.21573 -0.008112 -0.003149 -0.003589 11.92992 0.30975 9.21573 -0.008112 0.003149 -0.003589 11.84148 5.60335 10.82818 -0.020142 -0.013091 0.015376 3.78198 3.94765 10.82818 -0.020142 0.013091 0.015376 11.49691 8.98998 6.32965 -0.001544 -0.004657 -0.008804 3.43741 0.56102 6.32965 -0.001544 0.004657 -0.008804 5.08350 3.04782 10.81362 -0.017920 0.007465 -0.015869 13.14300 6.50318 10.81362 -0.017920 -0.007465 -0.015869 4.94151 0.52011 6.70872 0.011610 0.003193 0.005179 13.00101 9.03089 6.70872 0.011610 -0.003193 0.005179 0.42535 0.82857 13.51265 -0.000934 0.004172 0.004774 8.48485 8.72243 13.51265 -0.000934 -0.004172 0.004774 0.58396 3.76478 4.01111 0.017806 -0.007728 0.009856 8.64346 5.78622 4.01111 0.017806 0.007728 0.009856 7.34682 5.14183 3.49100 0.010696 0.027454 0.009297 15.40632 4.40917 3.49100 0.010696 -0.027454 0.009297 7.09384 9.29427 13.88576 -0.012967 0.001052 0.002282 15.15334 0.25673 13.88576 -0.012967 -0.001052 0.002282 12.34615 3.32584 4.52943 0.009995 -0.005430 -0.001444 4.28665 6.22516 4.52943 0.009995 0.005430 -0.001444 12.28817 1.27298 12.64377 0.000373 0.002169 -0.005652 4.22867 8.27802 12.64377 0.000373 -0.002169 -0.005652 4.18545 6.70105 12.58656 0.001593 0.005038 0.001684 12.24495 2.84995 12.58656 0.001593 -0.005038 0.001684 4.26608 7.77099 4.33376 -0.007742 0.013100 -0.000272 12.32558 1.78001 4.33376 -0.007742 -0.013100 -0.000272 5.85115 5.33681 13.68576 0.001586 -0.000196 -0.012854 13.91065 4.21419 13.68576 0.001586 0.000196 -0.012854 7.55606 8.97071 3.18495 -0.004019 0.010090 0.023491 15.61556 0.58029 3.18495 -0.004019 -0.010090 0.023491 6.78976 4.52573 12.75051 -0.012289 0.010820 -0.007525 14.84926 5.02527 12.75051 -0.012289 -0.010820 -0.007525 7.03988 0.41375 4.26450 0.014843 0.003955 -0.006684 15.09938 9.13725 4.26450 0.014843 -0.003955 -0.006684 5.46285 6.54246 9.81748 0.007937 -0.003226 0.001373 13.52235 3.00854 9.81748 0.007937 0.003226 0.001373 5.39045 7.99013 7.28059 -0.023276 -0.005022 0.027550 13.44995 1.56087 7.28059 -0.023276 0.005022 0.027550 6.84480 5.74070 9.82955 0.000373 0.003949 0.006706 14.90430 3.81030 9.82955 0.000373 -0.003949 0.006706 6.78986 8.78291 7.30987 -0.011720 0.009398 -0.000535 14.84936 0.76809 7.30987 -0.011720 -0.009398 -0.000535 9.32649 6.06018 11.94087 -0.003464 0.004767 -0.004174 1.26699 3.49082 11.94087 -0.003464 -0.004767 -0.004174 9.21058 8.41732 5.42115 0.008931 0.006988 -0.002037 1.15108 1.13368 5.42115 0.008931 -0.006988 -0.002037 9.18907 7.36036 6.60317 -0.000525 -0.006760 0.013223 1.12957 2.19064 6.60317 -0.000525 0.006760 0.013223 9.43590 7.62279 11.79995 0.008754 0.002142 -0.006287 1.37640 1.92821 11.79995 0.008754 -0.002142 -0.006287 7.09670 5.26553 7.04747 0.000831 -0.006381 -0.002421 15.15620 4.28547 7.04747 0.000831 0.006381 -0.002421 7.18140 9.13557 10.22871 -0.008586 0.003566 0.007827 15.24090 0.41543 10.22871 -0.008586 -0.003566 0.007827 6.59589 4.62485 5.70178 0.012416 0.014972 0.014609 14.65539 4.92615 5.70178 0.012416 -0.014972 0.014609 6.66529 0.42823 11.45333 -0.011313 -0.001640 -0.004561 14.72479 9.12277 11.45333 -0.011313 0.001640 -0.004561 ----------------------------------------------------------------------------------- total drift: -0.011197 0.000000 0.060797 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2710267296 eV energy without entropy= -648.2710267296 energy(sigma->0) = -648.27102673 d Force = 0.5280664E-03[ 0.344E-03, 0.712E-03] d Energy = 0.5349195E-03-0.685E-05 d Force =-0.1737814E+01[-0.174E+01,-0.174E+01] d Ewald =-0.1737814E+01-0.972E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.4581179E-03 (-0.3672359E-01) number of electron 480.0000011 magnetization augmentation part 17.4915760 magnetization free energy = -0.640595550407E+03 energy without entropy= -0.640595550407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7924810E-03 (-0.8962300E-03) number of electron 480.0000011 magnetization augmentation part 17.4912516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8345 0.8345 free energy = -0.640596342888E+03 energy without entropy= -0.640596342888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4880990E-04 (-0.1516938E-04) number of electron 480.0000011 magnetization augmentation part 17.4913915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 1.1131 1.7018 free energy = -0.640596294078E+03 energy without entropy= -0.640596294078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1906638E-04 (-0.1274289E-04) number of electron 480.0000011 magnetization augmentation part 17.4914813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 2.1585 1.0252 0.8390 free energy = -0.640596275012E+03 energy without entropy= -0.640596275012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2157180E-05 (-0.2635699E-05) number of electron 480.0000011 magnetization augmentation part 17.4914813 magnetization free energy = -0.640596277169E+03 energy without entropy= -0.640596277169E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0623 2 -40.0623 3 -39.5696 4 -39.5696 5 -39.0445 6 -39.0445 7 -43.0061 8 -43.0061 9 -43.6311 10 -43.6311 11 -42.7423 12 -42.7423 13 -97.6983 14 -97.6983 15 -97.7444 16 -97.7444 17 -96.5660 18 -96.5660 19 -97.5607 20 -97.5607 21 -96.8516 22 -96.8516 23 -97.4251 24 -97.4251 25 -96.6875 26 -96.6875 27 -97.8965 28 -97.8965 29 -97.8119 30 -97.8119 31 -79.7091 32 -79.7091 33 -79.1896 34 -79.1896 35 -79.1075 36 -79.1075 37 -78.8861 38 -78.8861 39 -79.6488 40 -79.6488 41 -78.4059 42 -78.4059 43 -79.6863 44 -79.6863 45 -79.1768 46 -79.1768 47 -79.5130 48 -79.5130 49 -78.7160 50 -78.7160 51 -80.1702 52 -80.1702 53 -78.8917 54 -78.8917 55 -79.7685 56 -79.7685 57 -78.8498 58 -78.8498 59 -79.4785 60 -79.4785 61 -78.6624 62 -78.6624 63 -79.3604 64 -79.3604 65 -78.6578 66 -78.6578 67 -42.9126 68 -42.9126 69 -43.0023 70 -43.0023 71 -42.7483 72 -42.7483 73 -42.7328 74 -42.7328 75 -42.5104 76 -42.5104 77 -42.0366 78 -42.0366 79 -42.6649 80 -42.6649 81 -42.4955 82 -42.4955 83 -41.5610 84 -41.5610 85 -43.0745 86 -43.0745 87 -41.6330 88 -41.6330 89 -43.1882 90 -43.1882 91 -42.6202 92 -42.6202 93 -43.1028 94 -43.1028 95 -43.2524 96 -43.2524 97 -43.0512 98 -43.0512 99 -42.7707 100 -42.7707 101 -42.2104 102 -42.2104 103 -41.9407 104 -41.9407 105 -43.0521 106 -43.0521 107 -42.8166 108 -42.8166 109 -44.0447 110 -44.0447 111 -42.0667 112 -42.0667 113 -43.4984 114 -43.4984 115 -42.4259 116 -42.4259 117 -42.8483 118 -42.8483 119 -42.3861 120 -42.3861 121 -42.9590 122 -42.9590 123 -42.0167 124 -42.0167 125 -42.9015 126 -42.9015 127 -42.8769 128 -42.8769 129 -41.9887 130 -41.9887 131 -42.7192 132 -42.7192 133 -42.3373 134 -42.3373 135 -42.8245 136 -42.8245 137 -41.9393 138 -41.9393 E-fermi : -3.8357 XC(G=0): -3.6507 alpha+bet : -2.6498 Fermi energy: -3.8357188043 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7835 2.00000 2 -32.7835 2.00000 3 -32.2859 2.00000 4 -32.2859 2.00000 5 -31.7636 2.00000 6 -31.7636 2.00000 7 -24.7995 2.00000 8 -24.7989 2.00000 9 -24.4812 2.00000 10 -24.4488 2.00000 11 -24.4208 2.00000 12 -24.3737 2.00000 13 -24.3330 2.00000 14 -24.3302 2.00000 15 -24.1889 2.00000 16 -24.1774 2.00000 17 -24.0861 2.00000 18 -24.0847 2.00000 19 -23.9766 2.00000 20 -23.9700 2.00000 21 -23.9405 2.00000 22 -23.9342 2.00000 23 -23.8667 2.00000 24 -23.8666 2.00000 25 -23.8581 2.00000 26 -23.8568 2.00000 27 -23.7063 2.00000 28 -23.7063 2.00000 29 -23.5788 2.00000 30 -23.5784 2.00000 31 -23.4663 2.00000 32 -23.4662 2.00000 33 -23.4518 2.00000 34 -23.4516 2.00000 35 -23.2741 2.00000 36 -23.2738 2.00000 37 -23.2370 2.00000 38 -23.2343 2.00000 39 -23.1970 2.00000 40 -23.1947 2.00000 41 -22.9272 2.00000 42 -22.9270 2.00000 43 -17.5297 2.00000 44 -17.5265 2.00000 45 -17.4386 2.00000 46 -17.4327 2.00000 47 -17.3582 2.00000 48 -17.3578 2.00000 49 -17.2833 2.00000 50 -17.2751 2.00000 51 -17.1972 2.00000 52 -17.1933 2.00000 53 -17.0201 2.00000 54 -17.0102 2.00000 55 -16.4158 2.00000 56 -16.4156 2.00000 57 -16.3223 2.00000 58 -16.3221 2.00000 59 -16.2726 2.00000 60 -16.2692 2.00000 61 -16.1904 2.00000 62 -16.1893 2.00000 63 -16.1678 2.00000 64 -16.1643 2.00000 65 -16.1403 2.00000 66 -16.1372 2.00000 67 -15.7635 2.00000 68 -15.7586 2.00000 69 -15.7483 2.00000 70 -15.7474 2.00000 71 -15.7195 2.00000 72 -15.7141 2.00000 73 -15.2426 2.00000 74 -15.2421 2.00000 75 -15.2132 2.00000 76 -15.2123 2.00000 77 -15.1817 2.00000 78 -15.1801 2.00000 79 -12.5431 2.00000 80 -12.5431 2.00000 81 -12.2126 2.00000 82 -12.1801 2.00000 83 -12.1355 2.00000 84 -12.1023 2.00000 85 -12.0797 2.00000 86 -12.0614 2.00000 87 -12.0476 2.00000 88 -12.0383 2.00000 89 -12.0044 2.00000 90 -11.9971 2.00000 91 -11.8574 2.00000 92 -11.7794 2.00000 93 -11.6936 2.00000 94 -11.6861 2.00000 95 -11.6521 2.00000 96 -11.6470 2.00000 97 -11.6401 2.00000 98 -11.6164 2.00000 99 -11.5428 2.00000 100 -11.5243 2.00000 101 -11.5176 2.00000 102 -11.5130 2.00000 103 -11.3716 2.00000 104 -11.3711 2.00000 105 -11.3481 2.00000 106 -11.3416 2.00000 107 -11.1733 2.00000 108 -11.1535 2.00000 109 -11.0643 2.00000 110 -10.9349 2.00000 111 -10.9128 2.00000 112 -10.7980 2.00000 113 -10.7419 2.00000 114 -10.7419 2.00000 115 -10.3152 2.00000 116 -10.2821 2.00000 117 -10.0638 2.00000 118 -10.0047 2.00000 119 -9.5052 2.00000 120 -9.4688 2.00000 121 -9.4399 2.00000 122 -9.4094 2.00000 123 -9.2931 2.00000 124 -9.2276 2.00000 125 -9.1158 2.00000 126 -9.1114 2.00000 127 -9.0985 2.00000 128 -9.0088 2.00000 129 -8.9612 2.00000 130 -8.9019 2.00000 131 -8.8830 2.00000 132 -8.8712 2.00000 133 -8.8351 2.00000 134 -8.8303 2.00000 135 -8.8142 2.00000 136 -8.7946 2.00000 137 -8.6156 2.00000 138 -8.5965 2.00000 139 -8.5494 2.00000 140 -8.4835 2.00000 141 -8.4189 2.00000 142 -8.3922 2.00000 143 -8.3091 2.00000 144 -8.2012 2.00000 145 -8.1468 2.00000 146 -8.1411 2.00000 147 -8.0613 2.00000 148 -8.0522 2.00000 149 -8.0183 2.00000 150 -7.9158 2.00000 151 -7.2430 2.00000 152 -7.2281 2.00000 153 -7.0970 2.00000 154 -7.0921 2.00000 155 -6.9621 2.00000 156 -6.9534 2.00000 157 -6.7965 2.00000 158 -6.7749 2.00000 159 -6.7316 2.00000 160 -6.7055 2.00000 161 -6.5048 2.00000 162 -6.4809 2.00000 163 -6.4269 2.00000 164 -6.4035 2.00000 165 -6.3741 2.00000 166 -6.3558 2.00000 167 -6.3060 2.00000 168 -6.2898 2.00000 169 -6.2285 2.00000 170 -6.1878 2.00000 171 -6.0817 2.00000 172 -6.0782 2.00000 173 -6.0055 2.00000 174 -5.9161 2.00000 175 -5.8815 2.00000 176 -5.8623 2.00000 177 -5.8420 2.00000 178 -5.8258 2.00000 179 -5.8057 2.00000 180 -5.7113 2.00000 181 -5.6843 2.00000 182 -5.6838 2.00000 183 -5.6721 2.00000 184 -5.6530 2.00000 185 -5.6452 2.00000 186 -5.6284 2.00000 187 -5.6101 2.00000 188 -5.6050 2.00000 189 -5.5774 2.00000 190 -5.5555 2.00000 191 -5.5524 2.00000 192 -5.5376 2.00000 193 -5.5279 2.00000 194 -5.5039 2.00000 195 -5.4810 2.00000 196 -5.4712 2.00000 197 -5.4700 2.00000 198 -5.4345 2.00000 199 -5.4310 2.00000 200 -5.4147 2.00000 201 -5.4042 2.00000 202 -5.3911 2.00000 203 -5.3906 2.00000 204 -5.3812 2.00000 205 -5.3697 2.00000 206 -5.3637 2.00000 207 -5.3629 2.00000 208 -5.3389 2.00000 209 -5.3135 2.00000 210 -5.3093 2.00000 211 -5.2808 2.00000 212 -5.2702 2.00000 213 -5.2586 2.00000 214 -5.2417 2.00000 215 -5.2157 2.00000 216 -5.2064 2.00000 217 -5.1875 2.00000 218 -5.1862 2.00000 219 -5.1676 2.00000 220 -5.1329 2.00000 221 -5.0291 2.00000 222 -4.9978 2.00000 223 -4.7737 2.00000 224 -4.7373 2.00000 225 -4.6259 2.00000 226 -4.6084 2.00000 227 -4.5707 2.00000 228 -4.5598 2.00000 229 -4.5017 2.00000 230 -4.4691 2.00000 231 -4.4451 2.00000 232 -4.4351 2.00000 233 -4.3946 2.00000 234 -4.3683 2.00000 235 -4.3050 2.00000 236 -4.2958 2.00000 237 -4.2426 2.00000 238 -4.2009 2.00000 239 -4.1840 2.00000 240 -4.1761 2.00000 241 -0.1039 0.00000 242 0.5414 0.00000 243 0.7093 0.00000 244 0.8566 0.00000 245 1.3016 0.00000 246 1.3752 0.00000 247 1.6016 0.00000 248 1.6473 0.00000 249 1.7183 0.00000 250 1.8125 0.00000 251 2.0371 0.00000 252 2.1007 0.00000 253 2.1681 0.00000 254 2.2484 0.00000 255 2.3196 0.00000 256 2.3268 0.00000 257 2.3796 0.00000 258 2.3923 0.00000 259 2.3990 0.00000 260 2.5419 0.00000 261 2.5741 0.00000 262 2.5774 0.00000 263 2.6385 0.00000 264 2.6487 0.00000 265 2.7222 0.00000 266 2.7384 0.00000 267 2.7806 0.00000 268 2.8660 0.00000 269 2.8663 0.00000 270 2.9581 0.00000 271 2.9799 0.00000 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----------------------------------------------------------------------------------------------- -.380E+02 0.651E-10 -.113E+03 -.414E-12 -.142E-12 -.114E-11 0.380E+02 0.000E+00 0.113E+03 -.891E-02 -.337E-12 -.180E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.05376 2.22984 4.07914 0.001452 -0.003539 -0.009363 12.11326 7.32116 4.07914 0.001452 0.003539 -0.009363 1.24017 7.01277 6.47757 0.011798 -0.002661 -0.011435 9.29967 2.53823 6.47757 0.011798 0.002661 -0.011435 1.41756 7.24928 10.71126 0.000949 -0.007889 -0.002147 9.47706 2.30172 10.71126 0.000949 0.007889 -0.002147 4.05113 2.35077 8.50604 -0.007881 0.002942 0.004569 12.11063 7.20023 8.50604 -0.007881 -0.002942 0.004569 6.79808 7.23615 5.14605 0.002489 0.001009 0.002970 14.85758 2.31485 5.14605 0.002489 -0.001009 0.002970 6.79714 7.25135 12.11832 0.000208 0.001270 0.000317 14.85664 2.29965 12.11832 0.000208 -0.001270 0.000317 11.91632 2.35792 8.40905 -0.010836 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0.019687 -0.014087 6.11620 2.29941 8.28950 -0.017111 0.020967 -0.007448 14.17570 7.25159 8.28950 -0.017111 -0.020967 -0.007448 3.99953 4.12779 7.46447 -0.007219 -0.006058 -0.006228 12.05903 5.42321 7.46447 -0.007219 0.006058 -0.006228 3.85552 0.61220 9.55709 0.003481 0.011237 -0.002927 11.91502 8.93880 9.55709 0.003481 -0.011237 -0.002927 4.15491 1.11559 6.72971 -0.021889 0.018012 -0.009680 12.21441 8.43541 6.72971 -0.021889 -0.018012 -0.009680 4.33731 3.37006 10.23340 0.058939 -0.041744 0.005968 12.39681 6.18094 10.23340 0.058939 0.041744 0.005968 7.75349 6.02322 3.65777 -0.064972 -0.040591 -0.037222 15.81299 3.52778 3.65777 -0.064972 0.040591 -0.037222 7.56174 8.45430 13.72862 0.062858 -0.002253 -0.032573 15.62124 1.09670 13.72862 0.062858 0.002253 -0.032573 4.88412 7.00868 4.40157 0.000583 -0.061731 -0.001212 12.94362 2.54232 4.40157 0.000583 0.061731 -0.001212 4.80189 7.47744 12.69203 0.001949 -0.024831 -0.000532 12.86139 2.07356 12.69203 0.001949 0.024831 -0.000532 6.97439 9.02726 3.96386 0.031604 -0.001916 -0.034495 15.03389 0.52374 3.96386 0.031604 0.001916 -0.034495 6.65740 5.42656 13.14782 -0.018762 -0.059134 0.009195 14.71690 4.12444 13.14782 -0.018762 0.059134 0.009195 6.06136 8.46398 6.70740 0.122062 0.059961 -0.045878 14.12086 1.08702 6.70740 0.122062 -0.059961 -0.045878 6.28467 6.37556 10.33052 -0.012847 -0.015494 -0.047661 14.34417 3.17544 10.33052 -0.012847 0.015494 -0.047661 8.75008 7.60360 5.74903 0.004025 -0.013876 0.000981 0.69058 1.94740 5.74903 0.004025 0.013876 0.000981 8.81048 6.86116 11.67020 0.003565 -0.002599 0.007880 0.75098 2.68984 11.67020 0.003565 0.002599 0.007880 6.61148 5.47754 6.20762 -0.006787 -0.013816 0.002621 14.67098 4.07346 6.20762 -0.006787 0.013816 0.002621 6.71425 9.05410 11.09025 0.023941 -0.007235 -0.038402 14.77375 0.49690 11.09025 0.023941 0.007235 -0.038402 9.51492 6.31449 8.51777 -0.022195 -0.028715 0.015622 1.45542 3.23651 8.51777 -0.022195 0.028715 0.015622 9.49900 7.90576 8.62532 -0.012322 0.018803 0.018731 1.43950 1.64524 8.62532 -0.012322 -0.018803 0.018731 6.62904 3.10636 8.52816 -0.010608 0.003593 -0.003043 14.68854 6.44464 8.52816 -0.010608 -0.003593 -0.003043 6.70953 1.54383 8.51481 0.008597 -0.009159 0.002355 14.76903 8.00717 8.51481 0.008597 0.009159 0.002355 11.62089 5.24262 6.59406 -0.009443 -0.008188 -0.009723 3.56139 4.30838 6.59406 -0.009443 0.008188 -0.009723 11.57642 8.98396 10.49327 -0.011148 0.007489 -0.005529 3.51692 0.56704 10.49327 -0.011148 -0.007489 -0.005529 4.09117 5.00491 7.90011 -0.012246 0.004961 -0.007508 12.15067 4.54609 7.90011 -0.012246 -0.004961 -0.007508 3.86962 9.24079 9.21527 -0.006768 -0.008359 -0.009811 11.92912 0.31021 9.21527 -0.006768 0.008359 -0.009811 11.84088 5.60327 10.82795 -0.034360 -0.027737 0.031802 3.78138 3.94773 10.82795 -0.034360 0.027737 0.031802 11.49732 8.98987 6.32858 0.003845 -0.005305 -0.006845 3.43782 0.56113 6.32858 0.003845 0.005305 -0.006845 5.08343 3.04808 10.81359 -0.044280 0.018520 -0.033851 13.14293 6.50292 10.81359 -0.044280 -0.018520 -0.033851 4.94180 0.52132 6.70903 0.023604 -0.009083 0.003352 13.00130 9.02968 6.70903 0.023604 0.009083 0.003352 0.42616 0.82772 13.51289 -0.038698 0.013965 0.010646 8.48566 8.72328 13.51289 -0.038698 -0.013965 0.010646 0.58403 3.76296 4.01142 0.047841 0.000827 0.020400 8.64353 5.78804 4.01142 0.047841 -0.000827 0.020400 7.34753 5.14202 3.49120 0.030065 0.067224 0.016628 15.40703 4.40898 3.49120 0.030065 -0.067224 0.016628 7.09351 9.29406 13.88554 -0.023363 0.022442 0.005385 15.15301 0.25694 13.88554 -0.023363 -0.022442 0.005385 12.34694 3.32614 4.52904 0.024634 -0.028183 -0.004577 4.28744 6.22486 4.52904 0.024634 0.028183 -0.004577 12.28840 1.27336 12.64315 -0.007158 -0.010309 -0.005741 4.22890 8.27764 12.64315 -0.007158 0.010309 -0.005741 4.18603 6.70085 12.58660 0.004313 0.009302 0.002515 12.24553 2.85015 12.58660 0.004313 -0.009302 0.002515 4.26619 7.77082 4.33345 -0.024939 0.034921 -0.001605 12.32569 1.78018 4.33345 -0.024939 -0.034921 -0.001605 5.85020 5.33681 13.68518 0.021797 0.002732 -0.025826 13.90970 4.21419 13.68518 0.021797 -0.002732 -0.025826 7.55685 8.97075 3.18558 -0.025321 0.010241 0.051591 15.61635 0.58025 3.18558 -0.025321 -0.010241 0.051591 6.78884 4.52502 12.74941 -0.016090 0.044536 0.007120 14.84834 5.02598 12.74941 -0.016090 -0.044536 0.007120 7.04141 0.41452 4.26495 0.012971 0.008340 -0.002188 15.10091 9.13648 4.26495 0.012971 -0.008340 -0.002188 5.46293 6.54199 9.81693 0.028123 -0.005977 0.015252 13.52243 3.00901 9.81693 0.028123 0.005977 0.015252 5.39159 7.99138 7.28139 -0.069325 -0.042308 0.068976 13.45109 1.55962 7.28139 -0.069325 0.042308 0.068976 6.84565 5.74038 9.82910 -0.012697 0.020141 0.021015 14.90515 3.81062 9.82910 -0.012697 -0.020141 0.021015 6.79033 8.78391 7.31082 -0.027774 -0.001282 -0.012261 14.84983 0.76709 7.31082 -0.027774 0.001282 -0.012261 9.32653 6.06033 11.94067 -0.004549 0.006385 -0.003925 1.26703 3.49067 11.94067 -0.004549 -0.006385 -0.003925 9.21103 8.41730 5.42076 0.014755 0.012207 0.000393 1.15153 1.13370 5.42076 0.014755 -0.012207 0.000393 9.18997 7.35973 6.60307 -0.000253 -0.002306 0.013986 1.13047 2.19127 6.60307 -0.000253 0.002306 0.013986 9.43600 7.62294 11.79994 0.010212 0.004434 -0.005570 1.37650 1.92806 11.79994 0.010212 -0.004434 -0.005570 7.09677 5.26620 7.04800 0.001252 -0.001067 0.001298 15.15627 4.28480 7.04800 0.001252 0.001067 0.001298 7.18135 9.13604 10.22862 -0.019444 -0.000102 0.027439 15.24085 0.41496 10.22862 -0.019444 0.000102 0.027439 6.59701 4.62551 5.70277 0.008785 0.024409 0.015871 14.65651 4.92549 5.70277 0.008785 -0.024409 0.015871 6.66440 0.42799 11.45316 -0.012044 0.007043 0.001503 14.72390 9.12301 11.45316 -0.012044 -0.007043 0.001503 ----------------------------------------------------------------------------------- total drift: -0.012085 0.000000 0.058793 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2710808268 eV energy without entropy= -648.2710808268 energy(sigma->0) = -648.27108083 d Force = 0.3295410E-04[-0.623E-03, 0.689E-03] d Energy = 0.5409723E-04-0.211E-04 d Force =-0.3474174E+01[-0.347E+01,-0.348E+01] d Ewald =-0.3474175E+01 0.164E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1186140E-03 (-0.8272831E-02) number of electron 480.0000011 magnetization augmentation part 17.4914582 magnetization free energy = -0.640596156398E+03 energy without entropy= -0.640596156398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1750258E-03 (-0.1979879E-03) number of electron 480.0000011 magnetization augmentation part 17.4916062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8003 0.8003 free energy = -0.640596331424E+03 energy without entropy= -0.640596331424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1183815E-04 (-0.3294030E-05) number of electron 480.0000011 magnetization augmentation part 17.4915157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 1.1371 1.6189 free energy = -0.640596319586E+03 energy without entropy= -0.640596319586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.3852208E-05 (-0.2745424E-05) number of electron 480.0000011 magnetization augmentation part 17.4915157 magnetization free energy = -0.640596315734E+03 energy without entropy= -0.640596315734E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0622 2 -40.0622 3 -39.5696 4 -39.5696 5 -39.0446 6 -39.0446 7 -43.0056 8 -43.0056 9 -43.6312 10 -43.6312 11 -42.7430 12 -42.7430 13 -97.7000 14 -97.7000 15 -97.7444 16 -97.7444 17 -96.5666 18 -96.5666 19 -97.5606 20 -97.5606 21 -96.8516 22 -96.8516 23 -97.4245 24 -97.4245 25 -96.6863 26 -96.6863 27 -97.8964 28 -97.8964 29 -97.8118 30 -97.8118 31 -79.7077 32 -79.7077 33 -79.1896 34 -79.1896 35 -79.1061 36 -79.1061 37 -78.8868 38 -78.8868 39 -79.6482 40 -79.6482 41 -78.4061 42 -78.4061 43 -79.6864 44 -79.6864 45 -79.1770 46 -79.1770 47 -79.5135 48 -79.5135 49 -78.7160 50 -78.7160 51 -80.1703 52 -80.1703 53 -78.8926 54 -78.8926 55 -79.7667 56 -79.7667 57 -78.8516 58 -78.8516 59 -79.4775 60 -79.4775 61 -78.6629 62 -78.6629 63 -79.3606 64 -79.3606 65 -78.6586 66 -78.6586 67 -42.9091 68 -42.9091 69 -43.0006 70 -43.0006 71 -42.7489 72 -42.7489 73 -42.7304 74 -42.7304 75 -42.5089 76 -42.5089 77 -42.0362 78 -42.0362 79 -42.6638 80 -42.6638 81 -42.4955 82 -42.4955 83 -41.5574 84 -41.5574 85 -43.0753 86 -43.0753 87 -41.6376 88 -41.6376 89 -43.1847 90 -43.1847 91 -42.6256 92 -42.6256 93 -43.0987 94 -43.0987 95 -43.2571 96 -43.2571 97 -43.0485 98 -43.0485 99 -42.7741 100 -42.7741 101 -42.2079 102 -42.2079 103 -41.9408 104 -41.9408 105 -43.0492 106 -43.0492 107 -42.8201 108 -42.8201 109 -44.0488 110 -44.0488 111 -42.0725 112 -42.0725 113 -43.4992 114 -43.4992 115 -42.4302 116 -42.4302 117 -42.8371 118 -42.8371 119 -42.3905 120 -42.3905 121 -42.9621 122 -42.9621 123 -42.0170 124 -42.0170 125 -42.9005 126 -42.9005 127 -42.8765 128 -42.8765 129 -41.9887 130 -41.9887 131 -42.7193 132 -42.7193 133 -42.3402 134 -42.3402 135 -42.8247 136 -42.8247 137 -41.9377 138 -41.9377 E-fermi : -3.8353 XC(G=0): -3.6513 alpha+bet : -2.6498 Fermi energy: -3.8353422093 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7834 2.00000 2 -32.7834 2.00000 3 -32.2859 2.00000 4 -32.2859 2.00000 5 -31.7637 2.00000 6 -31.7637 2.00000 7 -24.8007 2.00000 8 -24.8002 2.00000 9 -24.4796 2.00000 10 -24.4470 2.00000 11 -24.4197 2.00000 12 -24.3728 2.00000 13 -24.3320 2.00000 14 -24.3297 2.00000 15 -24.1870 2.00000 16 -24.1754 2.00000 17 -24.0861 2.00000 18 -24.0845 2.00000 19 -23.9757 2.00000 20 -23.9689 2.00000 21 -23.9405 2.00000 22 -23.9341 2.00000 23 -23.8678 2.00000 24 -23.8678 2.00000 25 -23.8577 2.00000 26 -23.8564 2.00000 27 -23.7046 2.00000 28 -23.7045 2.00000 29 -23.5818 2.00000 30 -23.5814 2.00000 31 -23.4674 2.00000 32 -23.4673 2.00000 33 -23.4543 2.00000 34 -23.4540 2.00000 35 -23.2746 2.00000 36 -23.2744 2.00000 37 -23.2372 2.00000 38 -23.2345 2.00000 39 -23.1974 2.00000 40 -23.1951 2.00000 41 -22.9280 2.00000 42 -22.9277 2.00000 43 -17.5297 2.00000 44 -17.5264 2.00000 45 -17.4386 2.00000 46 -17.4327 2.00000 47 -17.3582 2.00000 48 -17.3579 2.00000 49 -17.2845 2.00000 50 -17.2763 2.00000 51 -17.1973 2.00000 52 -17.1934 2.00000 53 -17.0197 2.00000 54 -17.0099 2.00000 55 -16.4157 2.00000 56 -16.4156 2.00000 57 -16.3222 2.00000 58 -16.3220 2.00000 59 -16.2717 2.00000 60 -16.2682 2.00000 61 -16.1903 2.00000 62 -16.1892 2.00000 63 -16.1683 2.00000 64 -16.1647 2.00000 65 -16.1402 2.00000 66 -16.1371 2.00000 67 -15.7635 2.00000 68 -15.7586 2.00000 69 -15.7482 2.00000 70 -15.7473 2.00000 71 -15.7196 2.00000 72 -15.7142 2.00000 73 -15.2428 2.00000 74 -15.2422 2.00000 75 -15.2133 2.00000 76 -15.2124 2.00000 77 -15.1819 2.00000 78 -15.1802 2.00000 79 -12.5452 2.00000 80 -12.5452 2.00000 81 -12.2103 2.00000 82 -12.1772 2.00000 83 -12.1325 2.00000 84 -12.0992 2.00000 85 -12.0779 2.00000 86 -12.0605 2.00000 87 -12.0455 2.00000 88 -12.0371 2.00000 89 -12.0048 2.00000 90 -11.9947 2.00000 91 -11.8577 2.00000 92 -11.7794 2.00000 93 -11.6948 2.00000 94 -11.6854 2.00000 95 -11.6513 2.00000 96 -11.6475 2.00000 97 -11.6406 2.00000 98 -11.6170 2.00000 99 -11.5414 2.00000 100 -11.5262 2.00000 101 -11.5209 2.00000 102 -11.5133 2.00000 103 -11.3730 2.00000 104 -11.3730 2.00000 105 -11.3506 2.00000 106 -11.3444 2.00000 107 -11.1744 2.00000 108 -11.1547 2.00000 109 -11.0653 2.00000 110 -10.9351 2.00000 111 -10.9145 2.00000 112 -10.7990 2.00000 113 -10.7418 2.00000 114 -10.7418 2.00000 115 -10.3145 2.00000 116 -10.2813 2.00000 117 -10.0635 2.00000 118 -10.0045 2.00000 119 -9.5051 2.00000 120 -9.4686 2.00000 121 -9.4397 2.00000 122 -9.4090 2.00000 123 -9.2932 2.00000 124 -9.2281 2.00000 125 -9.1149 2.00000 126 -9.1109 2.00000 127 -9.0979 2.00000 128 -9.0084 2.00000 129 -8.9612 2.00000 130 -8.9013 2.00000 131 -8.8826 2.00000 132 -8.8709 2.00000 133 -8.8345 2.00000 134 -8.8301 2.00000 135 -8.8137 2.00000 136 -8.7948 2.00000 137 -8.6156 2.00000 138 -8.5967 2.00000 139 -8.5494 2.00000 140 -8.4833 2.00000 141 -8.4185 2.00000 142 -8.3917 2.00000 143 -8.3090 2.00000 144 -8.2011 2.00000 145 -8.1470 2.00000 146 -8.1413 2.00000 147 -8.0617 2.00000 148 -8.0524 2.00000 149 -8.0184 2.00000 150 -7.9159 2.00000 151 -7.2432 2.00000 152 -7.2282 2.00000 153 -7.0971 2.00000 154 -7.0921 2.00000 155 -6.9620 2.00000 156 -6.9533 2.00000 157 -6.7965 2.00000 158 -6.7747 2.00000 159 -6.7313 2.00000 160 -6.7052 2.00000 161 -6.5048 2.00000 162 -6.4810 2.00000 163 -6.4267 2.00000 164 -6.4037 2.00000 165 -6.3744 2.00000 166 -6.3562 2.00000 167 -6.3057 2.00000 168 -6.2895 2.00000 169 -6.2284 2.00000 170 -6.1874 2.00000 171 -6.0824 2.00000 172 -6.0787 2.00000 173 -6.0055 2.00000 174 -5.9160 2.00000 175 -5.8816 2.00000 176 -5.8627 2.00000 177 -5.8416 2.00000 178 -5.8257 2.00000 179 -5.8057 2.00000 180 -5.7113 2.00000 181 -5.6846 2.00000 182 -5.6839 2.00000 183 -5.6725 2.00000 184 -5.6532 2.00000 185 -5.6456 2.00000 186 -5.6286 2.00000 187 -5.6100 2.00000 188 -5.6051 2.00000 189 -5.5776 2.00000 190 -5.5557 2.00000 191 -5.5526 2.00000 192 -5.5375 2.00000 193 -5.5282 2.00000 194 -5.5041 2.00000 195 -5.4812 2.00000 196 -5.4720 2.00000 197 -5.4702 2.00000 198 -5.4348 2.00000 199 -5.4309 2.00000 200 -5.4146 2.00000 201 -5.4044 2.00000 202 -5.3911 2.00000 203 -5.3908 2.00000 204 -5.3818 2.00000 205 -5.3701 2.00000 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0.771E+01 -.690E+02 -.118E+03 -.823E+01 0.761E+02 0.121E+03 0.504E+00 -.700E+01 -.285E+01 0.154E-04 0.365E-04 0.704E-04 0.771E+01 0.690E+02 -.118E+03 -.823E+01 -.761E+02 0.121E+03 0.504E+00 0.700E+01 -.285E+01 0.154E-04 -.365E-04 0.704E-04 ----------------------------------------------------------------------------------------------- -.379E+02 0.109E-10 -.113E+03 0.764E-13 -.128E-12 -.452E-11 0.379E+02 0.000E+00 0.113E+03 -.114E-01 0.132E-10 0.271E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.05341 2.22988 4.07962 0.001949 -0.003209 -0.008976 12.11291 7.32112 4.07962 0.001949 0.003209 -0.008976 1.24015 7.01281 6.47772 0.010931 -0.002702 -0.012186 9.29965 2.53819 6.47772 0.010931 0.002702 -0.012186 1.41769 7.24928 10.71102 0.000580 -0.007715 -0.002130 9.47719 2.30172 10.71102 0.000580 0.007715 -0.002130 4.05139 2.35023 8.50655 -0.007683 0.008229 -0.000887 12.11089 7.20077 8.50655 -0.007683 -0.008229 -0.000887 6.79797 7.23578 5.14614 0.002245 0.001385 -0.000140 14.85747 2.31522 5.14614 0.002245 -0.001385 -0.000140 6.79734 7.25129 12.11854 -0.002429 0.001470 -0.000911 14.85684 2.29971 12.11854 -0.002429 -0.001470 -0.000911 11.91616 2.35766 8.40878 -0.008938 0.013035 0.007537 3.85666 7.19334 8.40878 -0.008938 -0.013035 0.007537 2.45108 9.20685 4.60019 -0.000540 -0.009096 -0.001326 10.51058 0.34415 4.60019 -0.000540 0.009096 -0.001326 2.84628 5.06404 12.26196 0.001273 -0.001723 0.001736 10.90578 4.48696 12.26196 0.001273 0.001723 0.001736 2.65699 4.79381 4.73560 0.000686 0.007138 0.003434 10.71649 4.75719 4.73560 0.000686 -0.007138 0.003434 2.48328 0.18203 12.28641 -0.003681 0.007069 0.009287 10.54278 9.36897 12.28641 -0.003681 -0.007069 0.009287 6.95367 2.83239 4.37919 0.016615 -0.000988 0.012472 15.01317 6.71861 4.37919 0.016615 0.000988 0.012472 6.69261 2.45155 12.03412 -0.003106 0.001236 0.002361 14.75211 7.09945 12.03412 -0.003106 -0.001236 0.002361 0.24449 9.39061 8.45492 0.007746 0.006855 0.008234 8.30399 0.16039 8.45492 0.007746 -0.006855 0.008234 0.19398 4.96044 8.66131 0.001249 0.006262 0.008899 8.25348 4.59056 8.66131 0.001249 -0.006262 0.008899 1.92556 2.41045 8.22714 0.015039 -0.013703 -0.006791 9.98506 7.14055 8.22714 0.015039 0.013703 -0.006791 6.11644 2.29914 8.28962 -0.012248 0.015166 -0.006091 14.17594 7.25186 8.28962 -0.012248 -0.015166 -0.006091 4.00012 4.12785 7.46457 -0.009307 -0.005728 -0.005801 12.05962 5.42315 7.46457 -0.009307 0.005728 -0.005801 3.85609 0.61237 9.55765 0.001368 0.006998 -0.004977 11.91559 8.93863 9.55765 0.001368 -0.006998 -0.004977 4.15483 1.11546 6.72996 -0.012587 0.012515 -0.010241 12.21433 8.43554 6.72996 -0.012587 -0.012515 -0.010241 4.33792 3.36986 10.23338 0.037844 -0.027854 0.006782 12.39742 6.18114 10.23338 0.037844 0.027854 0.006782 7.75305 6.02262 3.65783 -0.039958 -0.024446 -0.029057 15.81255 3.52838 3.65783 -0.039958 0.024446 -0.029057 7.56191 8.45403 13.72913 0.038912 0.003149 -0.030050 15.62141 1.09697 13.72913 0.038912 -0.003149 -0.030050 4.88394 7.00825 4.40164 0.000056 -0.038703 -0.003915 12.94344 2.54275 4.40164 0.000056 0.038703 -0.003915 4.80171 7.47736 12.69209 0.001641 -0.016457 -0.001104 12.86121 2.07364 12.69209 0.001641 0.016457 -0.001104 6.97400 9.02702 3.96312 0.021830 -0.000350 -0.016897 15.03350 0.52398 3.96312 0.021830 0.000350 -0.016897 6.65748 5.42650 13.14799 -0.011181 -0.040382 0.009335 14.71698 4.12450 13.14799 -0.011181 0.040382 0.009335 6.06126 8.46454 6.70673 0.090361 0.035484 -0.030668 14.12076 1.08646 6.70673 0.090361 -0.035484 -0.030668 6.28442 6.37557 10.33050 -0.007757 -0.008411 -0.033496 14.34392 3.17543 10.33050 -0.007757 0.008411 -0.033496 8.74976 7.60340 5.74885 0.008902 -0.008687 0.001592 0.69026 1.94760 5.74885 0.008902 0.008687 0.001592 8.81046 6.86103 11.67018 0.004020 0.000045 0.007992 0.75096 2.68997 11.67018 0.004020 -0.000045 0.007992 6.61159 5.47703 6.20724 -0.008454 -0.005325 0.006979 14.67109 4.07397 6.20724 -0.008454 0.005325 0.006979 6.71448 9.05413 11.09014 0.017663 -0.005127 -0.024011 14.77398 0.49687 11.09014 0.017663 0.005127 -0.024011 9.51503 6.31441 8.51674 -0.017396 -0.020645 0.013721 1.45553 3.23659 8.51674 -0.017396 0.020645 0.013721 9.49912 7.90592 8.62487 -0.010342 0.014776 0.016978 1.43962 1.64508 8.62487 -0.010342 -0.014776 0.016978 6.62952 3.10587 8.52836 -0.011406 0.005693 -0.003132 14.68902 6.44513 8.52836 -0.011406 -0.005693 -0.003132 6.70981 1.54340 8.51497 0.004350 -0.005283 0.000234 14.76931 8.00760 8.51497 0.004350 0.005283 0.000234 11.62145 5.24222 6.59417 -0.008531 -0.007302 -0.006627 3.56195 4.30878 6.59417 -0.008531 0.007302 -0.006627 11.57654 8.98355 10.49373 -0.010643 0.009982 -0.007290 3.51704 0.56745 10.49373 -0.010643 -0.009982 -0.007290 4.09186 5.00485 7.90052 -0.013022 0.002562 -0.009255 12.15136 4.54615 7.90052 -0.013022 -0.002562 -0.009255 3.87000 9.24101 9.21549 -0.007619 -0.005741 -0.006831 11.92950 0.30999 9.21549 -0.007619 0.005741 -0.006831 11.84117 5.60330 10.82806 -0.027723 -0.020870 0.024115 3.78167 3.94770 10.82806 -0.027723 0.020870 0.024115 11.49712 8.98992 6.32909 0.001493 -0.005054 -0.007686 3.43762 0.56108 6.32909 0.001493 0.005054 -0.007686 5.08346 3.04796 10.81360 -0.031694 0.013233 -0.025182 13.14296 6.50304 10.81360 -0.031694 -0.013233 -0.025182 4.94166 0.52075 6.70888 0.018233 -0.003537 0.004187 13.00116 9.03025 6.70888 0.018233 0.003537 0.004187 0.42577 0.82812 13.51278 -0.020581 0.009114 0.007583 8.48527 8.72288 13.51278 -0.020581 -0.009114 0.007583 0.58399 3.76382 4.01127 0.033448 -0.003597 0.015235 8.64349 5.78718 4.01127 0.033448 0.003597 0.015235 7.34719 5.14193 3.49110 0.021117 0.048748 0.013136 15.40669 4.40907 3.49110 0.021117 -0.048748 0.013136 7.09366 9.29416 13.88565 -0.018643 0.012657 0.003682 15.15316 0.25684 13.88565 -0.018643 -0.012657 0.003682 12.34657 3.32600 4.52923 0.017854 -0.017429 -0.003074 4.28707 6.22500 4.52923 0.017854 0.017429 -0.003074 12.28829 1.27318 12.64345 -0.003277 -0.004136 -0.005801 4.22879 8.27782 12.64345 -0.003277 0.004136 -0.005801 4.18576 6.70095 12.58658 0.003349 0.007434 0.002074 12.24526 2.85005 12.58658 0.003349 -0.007434 0.002074 4.26614 7.77090 4.33360 -0.016574 0.024515 -0.000940 12.32564 1.78010 4.33360 -0.016574 -0.024515 -0.000940 5.85065 5.33681 13.68545 0.011939 0.001358 -0.019798 13.91015 4.21419 13.68545 0.011939 -0.001358 -0.019798 7.55648 8.97073 3.18529 -0.014940 0.010243 0.038467 15.61598 0.58027 3.18529 -0.014940 -0.010243 0.038467 6.78928 4.52535 12.74993 -0.014399 0.028709 0.000024 14.84878 5.02565 12.74993 -0.014399 -0.028709 0.000024 7.04068 0.41416 4.26474 0.014120 0.006052 -0.004155 15.10018 9.13684 4.26474 0.014120 -0.006052 -0.004155 5.46289 6.54221 9.81719 0.018782 -0.004710 0.008776 13.52239 3.00879 9.81719 0.018782 0.004710 0.008776 5.39105 7.99079 7.28101 -0.047758 -0.025085 0.049929 13.45055 1.56021 7.28101 -0.047758 0.025085 0.049929 6.84524 5.74053 9.82932 -0.006722 0.012831 0.014504 14.90474 3.81047 9.82932 -0.006722 -0.012831 0.014504 6.79011 8.78344 7.31037 -0.019765 0.003725 -0.006016 14.84961 0.76756 7.31037 -0.019765 -0.003725 -0.006016 9.32651 6.06026 11.94077 -0.003942 0.005575 -0.003953 1.26701 3.49074 11.94077 -0.003942 -0.005575 -0.003953 9.21082 8.41731 5.42094 0.012265 0.010046 -0.000712 1.15132 1.13369 5.42094 0.012265 -0.010046 -0.000712 9.18954 7.36003 6.60311 -0.000089 -0.004384 0.014188 1.13004 2.19097 6.60311 -0.000089 0.004384 0.014188 9.43595 7.62287 11.79994 0.009610 0.003422 -0.005846 1.37645 1.92813 11.79994 0.009610 -0.003422 -0.005846 7.09673 5.26588 7.04775 0.001077 -0.003400 -0.000235 15.15623 4.28512 7.04775 0.001077 0.003400 -0.000235 7.18137 9.13582 10.22867 -0.014548 0.001558 0.018568 15.24087 0.41518 10.22867 -0.014548 -0.001558 0.018568 6.59648 4.62520 5.70230 0.010695 0.020270 0.015507 14.65598 4.92580 5.70230 0.010695 -0.020270 0.015507 6.66482 0.42810 11.45324 -0.011759 0.002722 -0.001362 14.72432 9.12290 11.45324 -0.011759 -0.002722 -0.001362 ----------------------------------------------------------------------------------- total drift: -0.017055 0.000000 0.066749 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2712229431 eV energy without entropy= -648.2712229431 energy(sigma->0) = -648.27122294 d Force = 0.1309618E-03[-0.338E-04, 0.296E-03] d Energy = 0.1421163E-03-0.112E-04 d Force = 0.1649534E+01[ 0.165E+01, 0.165E+01] d Ewald = 0.1649534E+01-0.519E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1545254E-03 (-0.3071507E-03) number of electron 480.0000011 magnetization augmentation part 17.4915379 magnetization free energy = -0.640596474111E+03 energy without entropy= -0.640596474111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.6744620E-05 (-0.7048764E-05) number of electron 480.0000011 magnetization augmentation part 17.4915379 magnetization free energy = -0.640596480856E+03 energy without entropy= -0.640596480856E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0622 2 -40.0622 3 -39.5696 4 -39.5696 5 -39.0447 6 -39.0447 7 -43.0055 8 -43.0055 9 -43.6312 10 -43.6312 11 -42.7432 12 -42.7432 13 -97.7001 14 -97.7001 15 -97.7445 16 -97.7445 17 -96.5666 18 -96.5666 19 -97.5606 20 -97.5606 21 -96.8516 22 -96.8516 23 -97.4243 24 -97.4243 25 -96.6863 26 -96.6863 27 -97.8964 28 -97.8964 29 -97.8119 30 -97.8119 31 -79.7082 32 -79.7082 33 -79.1893 34 -79.1893 35 -79.1064 36 -79.1064 37 -78.8866 38 -78.8866 39 -79.6481 40 -79.6481 41 -78.4061 42 -78.4061 43 -79.6859 44 -79.6859 45 -79.1773 46 -79.1773 47 -79.5133 48 -79.5133 49 -78.7158 50 -78.7158 51 -80.1703 52 -80.1703 53 -78.8925 54 -78.8925 55 -79.7676 56 -79.7676 57 -78.8514 58 -78.8514 59 -79.4777 60 -79.4777 61 -78.6630 62 -78.6630 63 -79.3603 64 -79.3603 65 -78.6585 66 -78.6585 67 -42.9092 68 -42.9092 69 -43.0007 70 -43.0007 71 -42.7488 72 -42.7488 73 -42.7299 74 -42.7299 75 -42.5093 76 -42.5093 77 -42.0360 78 -42.0360 79 -42.6637 80 -42.6637 81 -42.4957 82 -42.4957 83 -41.5571 84 -41.5571 85 -43.0751 86 -43.0751 87 -41.6378 88 -41.6378 89 -43.1845 90 -43.1845 91 -42.6259 92 -42.6259 93 -43.0981 94 -43.0981 95 -43.2572 96 -43.2572 97 -43.0486 98 -43.0486 99 -42.7741 100 -42.7741 101 -42.2080 102 -42.2080 103 -41.9411 104 -41.9411 105 -43.0489 106 -43.0489 107 -42.8202 108 -42.8202 109 -44.0489 110 -44.0489 111 -42.0725 112 -42.0725 113 -43.4992 114 -43.4992 115 -42.4303 116 -42.4303 117 -42.8368 118 -42.8368 119 -42.3907 120 -42.3907 121 -42.9631 122 -42.9631 123 -42.0173 124 -42.0173 125 -42.9004 126 -42.9004 127 -42.8765 128 -42.8765 129 -41.9888 130 -41.9888 131 -42.7193 132 -42.7193 133 -42.3406 134 -42.3406 135 -42.8246 136 -42.8246 137 -41.9378 138 -41.9378 E-fermi : -3.8348 XC(G=0): -3.6510 alpha+bet : -2.6498 Fermi energy: -3.8347678129 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7834 2.00000 2 -32.7834 2.00000 3 -32.2859 2.00000 4 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0.232E+00 -.667E+01 0.402E+01 0.512E-04 -.165E-03 -.247E-03 0.771E+01 -.690E+02 -.118E+03 -.824E+01 0.761E+02 0.121E+03 0.504E+00 -.700E+01 -.285E+01 -.749E-04 0.470E-04 -.109E-04 0.771E+01 0.690E+02 -.118E+03 -.824E+01 -.761E+02 0.121E+03 0.504E+00 0.700E+01 -.285E+01 -.749E-04 -.470E-04 -.109E-04 ----------------------------------------------------------------------------------------------- -.380E+02 0.105E-09 -.113E+03 -.375E-12 0.114E-12 -.144E-11 0.380E+02 0.000E+00 0.113E+03 -.558E-02 -.167E-10 -.281E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.05348 2.22986 4.07952 0.001894 -0.003240 -0.009159 12.11298 7.32114 4.07952 0.001894 0.003240 -0.009159 1.24017 7.01280 6.47768 0.011023 -0.002692 -0.012042 9.29967 2.53820 6.47768 0.011023 0.002692 -0.012042 1.41767 7.24927 10.71107 0.000540 -0.007686 -0.002020 9.47717 2.30173 10.71107 0.000540 0.007686 -0.002020 4.05133 2.35034 8.50645 -0.007549 0.007073 0.000113 12.11083 7.20066 8.50645 -0.007549 -0.007073 0.000113 6.79799 7.23585 5.14612 0.002355 0.001193 0.000331 14.85749 2.31515 5.14612 0.002355 -0.001193 0.000331 6.79730 7.25130 12.11850 -0.001825 0.001246 -0.000685 14.85680 2.29970 12.11850 -0.001825 -0.001246 -0.000685 11.91618 2.35773 8.40884 -0.009018 0.012171 0.006828 3.85668 7.19327 8.40884 -0.009018 -0.012171 0.006828 2.45113 9.20683 4.60015 -0.000922 -0.008934 -0.000946 10.51063 0.34417 4.60015 -0.000922 0.008934 -0.000946 2.84625 5.06404 12.26204 0.001524 -0.001834 0.001044 10.90575 4.48696 12.26204 0.001524 0.001834 0.001044 2.65700 4.79382 4.73554 0.000448 0.007191 0.004025 10.71650 4.75718 4.73554 0.000448 -0.007191 0.004025 2.48326 0.18204 12.28640 -0.003783 0.007069 0.009220 10.54276 9.36896 12.28640 -0.003783 -0.007069 0.009220 6.95374 2.83231 4.37930 0.015826 -0.000287 0.011377 15.01324 6.71869 4.37930 0.015826 0.000287 0.011377 6.69255 2.45153 12.03406 -0.003084 0.001235 0.002296 14.75205 7.09947 12.03406 -0.003084 -0.001235 0.002296 0.24453 9.39057 8.45499 0.007475 0.007175 0.007773 8.30403 0.16043 8.45499 0.007475 -0.007175 0.007773 0.19394 4.96049 8.66139 0.001654 0.005722 0.008260 8.25344 4.59051 8.66139 0.001654 -0.005722 0.008260 1.92552 2.41048 8.22726 0.014685 -0.014040 -0.008065 9.98502 7.14052 8.22726 0.014685 0.014040 -0.008065 6.11637 2.29922 8.28959 -0.011546 0.014282 -0.005681 14.17587 7.25178 8.28959 -0.011546 -0.014282 -0.005681 3.99999 4.12783 7.46454 -0.007870 -0.005226 -0.006004 12.05949 5.42317 7.46454 -0.007870 0.005226 -0.006004 3.85598 0.61234 9.55754 0.003165 0.006722 -0.003999 11.91548 8.93866 9.55754 0.003165 -0.006722 -0.003999 4.15483 1.11550 6.72990 -0.012701 0.012332 -0.009236 12.21433 8.43550 6.72990 -0.012701 -0.012332 -0.009236 4.33786 3.36986 10.23339 0.036875 -0.026232 0.005998 12.39736 6.18114 10.23339 0.036875 0.026232 0.005998 7.75308 6.02270 3.65778 -0.038590 -0.023726 -0.027374 15.81258 3.52830 3.65778 -0.038590 0.023726 -0.027374 7.56193 8.45409 13.72899 0.038493 0.002451 -0.027679 15.62143 1.09691 13.72899 0.038493 -0.002451 -0.027679 4.88397 7.00828 4.40162 -0.000527 -0.037911 -0.003711 12.94347 2.54272 4.40162 -0.000527 0.037911 -0.003711 4.80174 7.47735 12.69208 0.001000 -0.016673 -0.000503 12.86124 2.07365 12.69208 0.001000 0.016673 -0.000503 6.97410 9.02706 3.96324 0.020380 0.000450 -0.017581 15.03360 0.52394 3.96324 0.020380 -0.000450 -0.017581 6.65745 5.42645 13.14797 -0.010581 -0.040426 0.009489 14.71695 4.12455 13.14797 -0.010581 0.040426 0.009489 6.06141 8.46448 6.70681 0.086958 0.035953 -0.031893 14.12091 1.08652 6.70681 0.086958 -0.035953 -0.031893 6.28446 6.37555 10.33046 -0.008008 -0.008786 -0.033290 14.34396 3.17545 10.33046 -0.008008 0.008786 -0.033290 8.74984 7.60343 5.74889 0.007636 -0.009515 0.000796 0.69034 1.94757 5.74889 0.007636 0.009515 0.000796 8.81047 6.86105 11.67019 0.003718 0.000126 0.007839 0.75097 2.68995 11.67019 0.003718 -0.000126 0.007839 6.61156 5.47712 6.20733 -0.007460 -0.006181 0.006604 14.67106 4.07388 6.20733 -0.007460 0.006181 0.006604 6.71446 9.05412 11.09013 0.017979 -0.004852 -0.023876 14.77396 0.49688 11.09013 0.017979 0.004852 -0.023876 9.51499 6.31439 8.51696 -0.017079 -0.020157 0.013090 1.45549 3.23661 8.51696 -0.017079 0.020157 0.013090 9.49908 7.90591 8.62498 -0.010046 0.014764 0.016602 1.43958 1.64509 8.62498 -0.010046 -0.014764 0.016602 6.62941 3.10597 8.52832 -0.011090 0.005423 -0.002938 14.68891 6.44503 8.52832 -0.011090 -0.005423 -0.002938 6.70976 1.54348 8.51494 0.004299 -0.004980 0.000366 14.76926 8.00752 8.51494 0.004299 0.004980 0.000366 11.62133 5.24229 6.59414 -0.008517 -0.007368 -0.007060 3.56183 4.30871 6.59414 -0.008517 0.007368 -0.007060 11.57650 8.98364 10.49363 -0.010522 0.009352 -0.006849 3.51700 0.56736 10.49363 -0.010522 -0.009352 -0.006849 4.09171 5.00486 7.90043 -0.012618 0.002653 -0.008898 12.15121 4.54614 7.90043 -0.012618 -0.002653 -0.008898 3.86992 9.24096 9.21544 -0.007274 -0.005375 -0.007029 11.92942 0.31004 9.21544 -0.007274 0.005375 -0.007029 11.84107 5.60327 10.82808 -0.026758 -0.020058 0.023602 3.78157 3.94773 10.82808 -0.026758 0.020058 0.023602 11.49716 8.98990 6.32898 0.001602 -0.004866 -0.007481 3.43766 0.56110 6.32898 0.001602 0.004866 -0.007481 5.08341 3.04800 10.81357 -0.030957 0.012889 -0.024365 13.14291 6.50300 10.81357 -0.030957 -0.012889 -0.024365 4.94171 0.52086 6.70891 0.017711 -0.003535 0.004094 13.00121 9.03014 6.70891 0.017711 0.003535 0.004094 0.42582 0.82806 13.51281 -0.020472 0.008896 0.007518 8.48532 8.72294 13.51281 -0.020472 -0.008896 0.007518 0.58405 3.76365 4.01132 0.032149 -0.003519 0.014721 8.64355 5.78735 4.01132 0.032149 0.003519 0.014721 7.34729 5.14201 3.49114 0.020222 0.046905 0.012788 15.40679 4.40899 3.49114 0.020222 -0.046905 0.012788 7.09361 9.29416 13.88563 -0.017914 0.012150 0.003728 15.15311 0.25684 13.88563 -0.017914 -0.012150 0.003728 12.34666 3.32600 4.52919 0.017370 -0.017172 -0.002917 4.28716 6.22500 4.52919 0.017370 0.017172 -0.002917 12.28831 1.27321 12.64338 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3.81048 9.82930 -0.006996 -0.012910 0.014607 6.79013 8.78353 7.31045 -0.018460 0.004073 -0.005307 14.84963 0.76747 7.31045 -0.018460 -0.004073 -0.005307 9.32651 6.06028 11.94074 -0.003744 0.005227 -0.003714 1.26701 3.49072 11.94074 -0.003744 -0.005227 -0.003714 9.21088 8.41732 5.42090 0.012170 0.009522 -0.000069 1.15138 1.13368 5.42090 0.012170 -0.009522 -0.000069 9.18962 7.35996 6.60312 -0.000160 -0.003885 0.014012 1.13012 2.19104 6.60312 -0.000160 0.003885 0.014012 9.43597 7.62289 11.79993 0.009470 0.003424 -0.005745 1.37647 1.92811 11.79993 0.009470 -0.003424 -0.005745 7.09674 5.26594 7.04779 0.001160 -0.003000 0.000109 15.15624 4.28506 7.04779 0.001160 0.003000 0.000109 7.18135 9.13586 10.22868 -0.014062 0.001464 0.017731 15.24085 0.41514 10.22868 -0.014062 -0.001464 0.017731 6.59659 4.62529 5.70241 0.010176 0.019720 0.014695 14.65609 4.92571 5.70241 0.010176 -0.019720 0.014695 6.66473 0.42808 11.45323 -0.011674 0.002848 -0.001151 14.72423 9.12292 11.45323 -0.011674 -0.002848 -0.001151 ----------------------------------------------------------------------------------- total drift: -0.014215 0.000000 0.057195 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2713750274 eV energy without entropy= -648.2713750274 energy(sigma->0) = -648.27137503 d Force = 0.1520538E-03[ 0.147E-03, 0.157E-03] d Energy = 0.1520843E-03-0.305E-07 d Force =-0.2795058E+00[-0.279E+00,-0.280E+00] d Ewald =-0.2795063E+00 0.532E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000152 1 .order -0.000152 -0.000157 -0.000147 (g-gl).g = 0.525E-02 g.g = 0.528E-02 gl.gl = 0.149E-02 g(Force) = 0.528E-02 g(Stress)= 0.000E+00 ortho = 0.650E-04 gamma = 3.51857 trial = 0.02853 opt step = 0.11414 (harmonic = 0.43928) maximal distance =0.00087120 next E = -648.272433 (d E = -0.00121) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4224008E-03 (-0.2754668E-02) number of electron 480.0000011 magnetization augmentation part 17.4917138 magnetization free energy = -0.640596896512E+03 energy without entropy= -0.640596896512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.5593862E-04 (-0.6218269E-04) number of electron 480.0000011 magnetization augmentation part 17.4916372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8060 0.8060 free energy = -0.640596952451E+03 energy without entropy= -0.640596952451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.3299690E-05 (-0.6757692E-06) number of electron 480.0000011 magnetization augmentation part 17.4916372 magnetization free energy = -0.640596949151E+03 energy without entropy= -0.640596949151E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0625 2 -40.0625 3 -39.5696 4 -39.5696 5 -39.0444 6 -39.0444 7 -43.0055 8 -43.0055 9 -43.6313 10 -43.6313 11 -42.7429 12 -42.7429 13 -97.7002 14 -97.7002 15 -97.7449 16 -97.7449 17 -96.5665 18 -96.5665 19 -97.5607 20 -97.5607 21 -96.8513 22 -96.8513 23 -97.4244 24 -97.4244 25 -96.6860 26 -96.6860 27 -97.8959 28 -97.8959 29 -97.8120 30 -97.8120 31 -79.7080 32 -79.7080 33 -79.1894 34 -79.1894 35 -79.1072 36 -79.1072 37 -78.8860 38 -78.8860 39 -79.6483 40 -79.6483 41 -78.4056 42 -78.4056 43 -79.6867 44 -79.6867 45 -79.1767 46 -79.1767 47 -79.5136 48 -79.5136 49 -78.7165 50 -78.7165 51 -80.1706 52 -80.1706 53 -78.8920 54 -78.8920 55 -79.7668 56 -79.7668 57 -78.8511 58 -78.8511 59 -79.4774 60 -79.4774 61 -78.6624 62 -78.6624 63 -79.3610 64 -79.3610 65 -78.6584 66 -78.6584 67 -42.9088 68 -42.9088 69 -43.0003 70 -43.0003 71 -42.7488 72 -42.7488 73 -42.7295 74 -42.7295 75 -42.5102 76 -42.5102 77 -42.0358 78 -42.0358 79 -42.6641 80 -42.6641 81 -42.4953 82 -42.4953 83 -41.5557 84 -41.5557 85 -43.0750 86 -43.0750 87 -41.6384 88 -41.6384 89 -43.1848 90 -43.1848 91 -42.6259 92 -42.6259 93 -43.0973 94 -43.0973 95 -43.2592 96 -43.2592 97 -43.0479 98 -43.0479 99 -42.7748 100 -42.7748 101 -42.2084 102 -42.2084 103 -41.9419 104 -41.9419 105 -43.0482 106 -43.0482 107 -42.8202 108 -42.8202 109 -44.0501 110 -44.0501 111 -42.0719 112 -42.0719 113 -43.4990 114 -43.4990 115 -42.4302 116 -42.4302 117 -42.8354 118 -42.8354 119 -42.3903 120 -42.3903 121 -42.9645 122 -42.9645 123 -42.0174 124 -42.0174 125 -42.9002 126 -42.9002 127 -42.8762 128 -42.8762 129 -41.9884 130 -41.9884 131 -42.7198 132 -42.7198 133 -42.3412 134 -42.3412 135 -42.8255 136 -42.8255 137 -41.9377 138 -41.9377 E-fermi : -3.8346 XC(G=0): -3.6521 alpha+bet : -2.6498 Fermi energy: -3.8346080627 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7838 2.00000 2 -32.7838 2.00000 3 -32.2859 2.00000 4 -32.2859 2.00000 5 -31.7635 2.00000 6 -31.7635 2.00000 7 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0.774E+01 -.690E+02 -.118E+03 -.826E+01 0.761E+02 0.120E+03 0.506E+00 -.700E+01 -.285E+01 -.185E-03 0.959E-04 -.451E-04 0.774E+01 0.690E+02 -.118E+03 -.826E+01 -.761E+02 0.120E+03 0.506E+00 0.700E+01 -.285E+01 -.185E-03 -.959E-04 -.451E-04 ----------------------------------------------------------------------------------------------- -.380E+02 -.505E-10 -.113E+03 0.103E-12 -.284E-13 0.259E-11 0.380E+02 0.000E+00 0.113E+03 -.176E-01 0.200E-10 -.103E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.05369 2.22983 4.07920 0.001891 -0.003311 -0.009236 12.11319 7.32117 4.07920 0.001891 0.003311 -0.009236 1.24022 7.01276 6.47754 0.011211 -0.002886 -0.011418 9.29972 2.53824 6.47754 0.011211 0.002886 -0.011418 1.41759 7.24924 10.71120 0.000421 -0.007634 -0.001815 9.47709 2.30176 10.71120 0.000421 0.007634 -0.001815 4.05114 2.35069 8.50615 -0.007438 0.003653 0.003233 12.11064 7.20031 8.50615 -0.007438 -0.003653 0.003233 6.79807 7.23607 5.14607 0.002792 0.000792 0.002057 14.85757 2.31493 5.14607 0.002792 -0.000792 0.002057 6.79717 7.25134 12.11836 -0.000084 0.000603 -0.000419 14.85667 2.29966 12.11836 -0.000084 -0.000603 -0.000419 11.91624 2.35793 8.40903 -0.008571 0.012714 0.007058 3.85674 7.19307 8.40903 -0.008571 -0.012714 0.007058 2.45127 9.20678 4.60003 -0.000347 -0.009214 -0.001182 10.51077 0.34422 4.60003 -0.000347 0.009214 -0.001182 2.84617 5.06405 12.26229 0.002186 -0.001771 0.000611 10.90567 4.48695 12.26229 0.002186 0.001771 0.000611 2.65704 4.79385 4.73535 0.000764 0.007061 0.003662 10.71654 4.75715 4.73535 0.000764 -0.007061 0.003662 2.48322 0.18205 12.28639 -0.003401 0.006717 0.009162 10.54272 9.36895 12.28639 -0.003401 -0.006717 0.009162 6.95395 2.83204 4.37961 0.016442 -0.001056 0.011444 15.01345 6.71896 4.37961 0.016442 0.001056 0.011444 6.69236 2.45148 12.03388 -0.003087 0.001280 0.002281 14.75186 7.09952 12.03388 -0.003087 -0.001280 0.002281 0.24465 9.39044 8.45519 0.007606 0.006244 0.007778 8.30415 0.16056 8.45519 0.007606 -0.006244 0.007778 0.19381 4.96064 8.66165 0.001436 0.006257 0.008314 8.25331 4.59036 8.66165 0.001436 -0.006257 0.008314 1.92538 2.41057 8.22764 0.012542 -0.012502 -0.006445 9.98488 7.14043 8.22764 0.012542 0.012502 -0.006445 6.11618 2.29943 8.28950 -0.012195 0.014527 -0.006236 14.17568 7.25157 8.28950 -0.012195 -0.014527 -0.006236 3.99961 4.12777 7.46446 -0.008639 -0.004117 -0.006789 12.05911 5.42323 7.46446 -0.008639 0.004117 -0.006789 3.85566 0.61228 9.55719 0.002528 0.005662 -0.004712 11.91516 8.93872 9.55719 0.002528 -0.005662 -0.004712 4.15483 1.11563 6.72971 -0.012163 0.012606 -0.008967 12.21433 8.43537 6.72971 -0.012163 -0.012606 -0.008967 4.33766 3.36986 10.23343 0.031155 -0.022681 0.004944 12.39716 6.18114 10.23343 0.031155 0.022681 0.004944 7.75317 6.02295 3.65762 -0.032785 -0.018957 -0.023679 15.81267 3.52805 3.65762 -0.032785 0.018957 -0.023679 7.56199 8.45425 13.72857 0.036425 0.003210 -0.026952 15.62149 1.09675 13.72857 0.036425 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-0.013923 0.004788 -0.002495 14.84967 0.76718 7.31068 -0.013923 -0.004788 -0.002495 9.32650 6.06034 11.94067 -0.003040 0.004213 -0.003148 1.26700 3.49066 11.94067 -0.003040 -0.004213 -0.003148 9.21105 8.41736 5.42079 0.012542 0.008588 0.001654 1.15155 1.13364 5.42079 0.012542 -0.008588 0.001654 9.18987 7.35977 6.60316 -0.000217 -0.002281 0.013494 1.13037 2.19123 6.60316 -0.000217 0.002281 0.013494 9.43604 7.62294 11.79991 0.009515 0.003553 -0.005567 1.37654 1.92806 11.79991 0.009515 -0.003553 -0.005567 7.09677 5.26611 7.04794 0.001269 -0.001390 0.001142 15.15627 4.28489 7.04794 0.001269 0.001390 0.001142 7.18127 9.13600 10.22874 -0.012683 0.001246 0.015121 15.24077 0.41500 10.22874 -0.012683 -0.001246 0.015121 6.59695 4.62555 5.70275 0.008710 0.018299 0.012467 14.65645 4.92545 5.70275 0.008710 -0.018299 0.012467 6.66443 0.42803 11.45317 -0.011506 0.002949 -0.000742 14.72393 9.12297 11.45317 -0.011506 -0.002949 -0.000742 ----------------------------------------------------------------------------------- total drift: -0.014790 -0.000000 0.060948 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2718042616 eV energy without entropy= -648.2718042616 energy(sigma->0) = -648.27180426 d Force = 0.4298633E-03[ 0.419E-03, 0.441E-03] d Energy = 0.4292342E-03 0.629E-06 d Force =-0.8381326E+00[-0.838E+00,-0.838E+00] d Ewald =-0.8381327E+00 0.934E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.6204957E-03 (-0.1087504E-01) number of electron 480.0000011 magnetization augmentation part 17.4921272 magnetization free energy = -0.640597572946E+03 energy without entropy= -0.640597572946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2216522E-03 (-0.2470435E-03) number of electron 480.0000011 magnetization augmentation part 17.4919128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8474 0.8474 free energy = -0.640597794598E+03 energy without entropy= -0.640597794598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9069874E-05 (-0.3535885E-05) number of electron 480.0000011 magnetization augmentation part 17.4919128 magnetization free energy = -0.640597785529E+03 energy without entropy= -0.640597785529E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0636 2 -40.0636 3 -39.5698 4 -39.5698 5 -39.0436 6 -39.0436 7 -43.0054 8 -43.0054 9 -43.6318 10 -43.6318 11 -42.7419 12 -42.7419 13 -97.7003 14 -97.7003 15 -97.7460 16 -97.7460 17 -96.5661 18 -96.5661 19 -97.5612 20 -97.5612 21 -96.8503 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----------------------------------------------------------------------------------------------- -.381E+02 0.345E-10 -.113E+03 0.549E-12 0.711E-13 -.611E-12 0.381E+02 0.000E+00 0.113E+03 -.290E-01 -.245E-10 -.208E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.05412 2.22976 4.07857 0.001159 -0.003225 -0.009003 12.11362 7.32124 4.07857 0.001159 0.003225 -0.009003 1.24033 7.01269 6.47726 0.011895 -0.002602 -0.009169 9.29983 2.53831 6.47726 0.011895 0.002602 -0.009169 1.41745 7.24918 10.71145 0.000400 -0.007452 -0.001901 9.47695 2.30182 10.71145 0.000400 0.007452 -0.001901 4.05078 2.35139 8.50554 -0.007382 -0.003004 0.009511 12.11028 7.19961 8.50554 -0.007382 0.003004 0.009511 6.79821 7.23652 5.14597 0.003681 0.000060 0.005906 14.85771 2.31448 5.14597 0.003681 -0.000060 0.005906 6.79693 7.25142 12.11809 0.003841 -0.000640 0.000227 14.85643 2.29958 12.11809 0.003841 0.000640 0.000227 11.91634 2.35835 8.40940 -0.008489 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5.84994 5.33683 13.68465 0.009944 -0.000359 -0.017349 13.90944 4.21417 13.68465 0.009944 0.000359 -0.017349 7.55700 8.97091 3.18639 -0.008615 0.007091 0.027273 15.61650 0.58009 3.18639 -0.008615 -0.007091 0.027273 6.78824 4.52509 12.74892 -0.014358 0.030240 0.002601 14.84774 5.02591 12.74892 -0.014358 -0.030240 0.002601 7.04228 0.41495 4.26509 0.010790 0.004665 -0.001525 15.10178 9.13605 4.26509 0.010790 -0.004665 -0.001525 5.46323 6.54172 9.81681 0.017343 -0.004727 0.007498 13.52273 3.00928 9.81681 0.017343 0.004727 0.007498 5.39144 7.99160 7.28243 -0.038140 -0.021641 0.040372 13.45094 1.55940 7.28243 -0.038140 0.021641 0.040372 6.84594 5.74041 9.82911 -0.008571 0.013573 0.015058 14.90544 3.81059 9.82911 -0.008571 -0.013573 0.015058 6.79027 8.78440 7.31115 -0.004749 0.006172 0.003128 14.84977 0.76660 7.31115 -0.004749 -0.006172 0.003128 9.32649 6.06047 11.94053 -0.001666 0.002192 -0.001928 1.26699 3.49053 11.94053 -0.001666 -0.002192 -0.001928 9.21140 8.41743 5.42058 0.013176 0.006493 0.005303 1.15190 1.13357 5.42058 0.013176 -0.006493 0.005303 9.19036 7.35939 6.60322 -0.000356 0.000874 0.012475 1.13086 2.19161 6.60322 -0.000356 -0.000874 0.012475 9.43617 7.62305 11.79985 0.009410 0.003801 -0.005055 1.37667 1.92795 11.79985 0.009410 -0.003801 -0.005055 7.09681 5.26646 7.04822 0.001567 0.001764 0.003385 15.15631 4.28454 7.04822 0.001567 -0.001764 0.003385 7.18112 9.13627 10.22884 -0.009941 0.000787 0.009929 15.24062 0.41473 10.22884 -0.009941 -0.000787 0.009929 6.59766 4.62608 5.70343 0.006116 0.016176 0.008359 14.65716 4.92492 5.70343 0.006116 -0.016176 0.008359 6.66385 0.42792 11.45307 -0.011327 0.003393 0.000298 14.72335 9.12308 11.45307 -0.011327 -0.003393 0.000298 ----------------------------------------------------------------------------------- total drift: -0.015698 0.000000 0.057919 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2725627839 eV energy without entropy= -648.2725627839 energy(sigma->0) = -648.27256278 d Force = 0.7603631E-03[ 0.683E-03, 0.838E-03] d Energy = 0.7585223E-03 0.184E-05 d Force =-0.1674533E+01[-0.167E+01,-0.168E+01] d Ewald =-0.1674534E+01 0.601E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.4097962E-03 (-0.4369110E-01) number of electron 480.0000010 magnetization augmentation part 17.4928539 magnetization free energy = -0.640598204395E+03 energy without entropy= -0.640598204395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9002112E-03 (-0.9964869E-03) number of electron 480.0000010 magnetization augmentation part 17.4924641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8432 0.8432 free energy = -0.640599104606E+03 energy without entropy= -0.640599104606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3893213E-04 (-0.1461685E-04) number of electron 480.0000010 magnetization augmentation part 17.4924749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5429 1.0471 2.0387 free energy = -0.640599065674E+03 energy without entropy= -0.640599065674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.8535601E-05 (-0.1713404E-04) number of electron 480.0000010 magnetization augmentation part 17.4927645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 2.2533 1.0138 0.7505 free energy = -0.640599057138E+03 energy without entropy= -0.640599057138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1595301E-05 (-0.3059456E-05) number of electron 480.0000010 magnetization augmentation part 17.4927645 magnetization free energy = -0.640599058733E+03 energy without entropy= -0.640599058733E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0672 2 -40.0672 3 -39.5706 4 -39.5706 5 -39.0405 6 -39.0405 7 -43.0049 8 -43.0049 9 -43.6338 10 -43.6338 11 -42.7384 12 -42.7384 13 -97.7002 14 -97.7002 15 -97.7488 16 -97.7488 17 -96.5639 18 -96.5639 19 -97.5635 20 -97.5635 21 -96.8471 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----------------------------------------------------------------------------------------------- -.383E+02 0.953E-10 -.113E+03 -.155E-12 -.853E-13 0.426E-12 0.383E+02 0.000E+00 0.113E+03 0.813E-02 -.248E-11 -.141E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.05498 2.22962 4.07730 0.001128 -0.003207 -0.008996 12.11448 7.32138 4.07730 0.001128 0.003207 -0.008996 1.24055 7.01255 6.47671 0.011959 -0.002191 -0.005348 9.30005 2.53845 6.47671 0.011959 0.002191 -0.005348 1.41716 7.24905 10.71196 0.000043 -0.007172 -0.000633 9.47666 2.30195 10.71196 0.000043 0.007172 -0.000633 4.05005 2.35280 8.50432 -0.007606 -0.016504 0.022945 12.10955 7.19820 8.50432 -0.007606 0.016504 0.022945 6.79851 7.23741 5.14576 0.005401 -0.000208 0.014239 14.85801 2.31359 5.14576 0.005401 0.000208 0.014239 6.79643 7.25157 12.11756 0.012192 -0.003191 0.001482 14.85593 2.29943 12.11756 0.012192 0.003191 0.001482 11.91656 2.35918 8.41014 -0.008482 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1.15259 1.13343 5.42014 0.014221 -0.001951 0.012685 9.19135 7.35862 6.60334 -0.000839 0.007321 0.010450 1.13185 2.19238 6.60334 -0.000839 -0.007321 0.010450 9.43643 7.62328 11.79974 0.008968 0.004376 -0.004000 1.37693 1.92772 11.79974 0.008968 -0.004376 -0.004000 7.09691 5.26714 7.04880 0.002536 0.008101 0.009168 15.15641 4.28386 7.04880 0.002536 -0.008101 0.009168 7.18082 9.13681 10.22905 -0.003933 0.000002 -0.001033 15.24032 0.41419 10.22905 -0.003933 -0.000002 -0.001033 6.59907 4.62714 5.70478 0.001088 0.011534 0.000359 14.65857 4.92386 5.70478 0.001088 -0.011534 0.000359 6.66267 0.42769 11.45286 -0.010961 0.004752 0.002529 14.72217 9.12331 11.45286 -0.010961 -0.004752 0.002529 ----------------------------------------------------------------------------------- total drift: -0.018579 0.000000 0.047129 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2736813174 eV energy without entropy= -648.2736813174 energy(sigma->0) = -648.27368132 d Force = 0.1108832E-02[ 0.852E-03, 0.137E-02] d Energy = 0.1118534E-02-0.970E-05 d Force =-0.3342137E+01[-0.334E+01,-0.335E+01] d Ewald =-0.3342137E+01 0.852E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2664203E-02 (-0.1766817E+00) number of electron 480.0000009 magnetization augmentation part 17.4942102 magnetization free energy = -0.640596392935E+03 energy without entropy= -0.640596392935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3814125E-02 (-0.4160255E-02) number of electron 480.0000009 magnetization augmentation part 17.4935679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8242 0.8242 free energy = -0.640600207059E+03 energy without entropy= -0.640600207059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1735857E-03 (-0.5649441E-04) number of electron 480.0000009 magnetization augmentation part 17.4935243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5541 1.0390 2.0692 free energy = -0.640600033474E+03 energy without entropy= -0.640600033474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5201596E-04 (-0.7564126E-04) number of electron 480.0000009 magnetization augmentation part 17.4940738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 2.2140 1.0224 0.7259 free energy = -0.640599981458E+03 energy without entropy= -0.640599981458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4977443E-05 (-0.1361943E-04) number of electron 480.0000009 magnetization augmentation part 17.4938555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3082 2.4147 1.0105 1.0105 0.7972 free energy = -0.640599986435E+03 energy without entropy= -0.640599986435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1958477E-05 (-0.3328144E-05) number of electron 480.0000009 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.58076 -8.82068 -8.21831 -0.00000 0.00000 0.07259 ------------------------------------------------------------------------------------- Total -10.07354 -13.39176 -2.44039 0.00000 0.00000 -0.78953 in kB -4.03211 -5.36028 -0.97681 0.00000 0.00000 -0.31602 external pressure = -3.46 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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-.376E+01 -.536E+00 0.702E+01 0.125E-03 -.143E-03 -.648E-03 -.334E+02 0.715E+01 0.755E+01 0.372E+02 -.771E+01 -.146E+02 -.376E+01 0.536E+00 0.702E+01 0.125E-03 0.143E-03 -.648E-03 0.428E+01 0.666E+02 0.112E+03 -.447E+01 -.734E+02 -.116E+03 0.179E+00 0.670E+01 0.402E+01 -.220E-04 -.451E-03 -.566E-03 0.428E+01 -.666E+02 0.112E+03 -.447E+01 0.734E+02 -.116E+03 0.179E+00 -.670E+01 0.402E+01 -.220E-04 0.451E-03 -.566E-03 0.806E+01 -.691E+02 -.118E+03 -.860E+01 0.761E+02 0.120E+03 0.529E+00 -.700E+01 -.285E+01 -.350E-04 0.309E-04 -.134E-03 0.806E+01 0.691E+02 -.118E+03 -.860E+01 -.761E+02 0.120E+03 0.529E+00 0.700E+01 -.285E+01 -.350E-04 -.309E-04 -.134E-03 ----------------------------------------------------------------------------------------------- -.387E+02 0.781E-10 -.113E+03 0.206E-12 0.995E-13 0.210E-11 0.387E+02 0.000E+00 0.113E+03 0.140E-01 0.309E-11 -.232E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.05669 2.22934 4.07476 0.000416 -0.002879 -0.007778 12.11619 7.32166 4.07476 0.000416 0.002879 -0.007778 1.24098 7.01227 6.47560 0.015004 -0.001229 0.001066 9.30048 2.53873 6.47560 0.015004 0.001229 0.001066 1.41658 7.24879 10.71299 0.000382 -0.006699 -0.000080 9.47608 2.30221 10.71299 0.000382 0.006699 -0.000080 4.04858 2.35560 8.50189 -0.008619 -0.043071 0.049500 12.10808 7.19540 8.50189 -0.008619 0.043071 0.049500 6.79910 7.23919 5.14535 0.008327 -0.002266 0.030444 14.85860 2.31181 5.14535 0.008327 0.002266 0.030444 6.79544 7.25187 12.11648 0.028374 -0.008323 0.004051 14.85494 2.29913 12.11648 0.028374 0.008323 0.004051 11.91699 2.36085 8.41163 -0.008779 0.010208 0.000005 3.85749 7.19015 8.41163 -0.008779 -0.010208 0.000005 2.45320 9.20598 4.59839 0.001747 -0.008136 -0.003615 10.51270 0.34502 4.59839 0.001747 0.008136 -0.003615 2.84500 5.06414 12.26572 0.007903 -0.001922 -0.002847 10.90450 4.48686 12.26572 0.007903 0.001922 -0.002847 2.65767 4.79428 4.73272 0.000561 0.000440 0.001745 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4.30569 6.59278 -0.014656 0.007890 -0.028384 11.57483 8.98784 10.48913 -0.014247 -0.016728 0.003907 3.51533 0.56316 10.48913 -0.014247 0.016728 0.003907 4.08487 5.00551 7.89628 -0.005622 0.009806 0.003896 12.14437 4.54549 7.89628 -0.005622 -0.009806 0.003896 3.86616 9.23869 9.21309 -0.001209 0.007958 -0.024351 11.92566 0.31231 9.21309 -0.001209 -0.007958 -0.024351 11.83686 5.60164 10.82863 0.012897 0.016883 -0.001267 3.77736 3.94936 10.82863 0.012897 -0.016883 -0.001267 11.49895 8.98915 6.32409 0.011722 0.001068 -0.004452 3.43945 0.56185 6.32409 0.011722 -0.001068 -0.004452 5.08113 3.04987 10.81191 -0.000223 -0.002634 0.010007 13.14063 6.50113 10.81191 -0.000223 0.002634 0.010007 4.94404 0.52564 6.71046 -0.003635 0.000273 -0.004647 13.00354 9.02536 6.71046 -0.003635 -0.000273 -0.004647 0.42791 0.82514 13.51428 -0.013712 -0.005207 -0.006317 8.48741 8.72586 13.51428 -0.013712 0.005207 -0.006317 0.58642 3.75590 4.01356 -0.025530 -0.010289 -0.016209 8.64592 5.79510 4.01356 -0.025530 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7.04995 0.003679 -0.021140 0.019018 7.18022 9.13789 10.22947 0.006969 -0.001673 -0.021585 15.23972 0.41311 10.22947 0.006969 0.001673 -0.021585 6.60190 4.62927 5.70749 -0.009255 0.003356 -0.015365 14.66140 4.92173 5.70749 -0.009255 -0.003356 -0.015365 6.66033 0.42724 11.45245 -0.010409 0.006365 0.006559 14.71983 9.12376 11.45245 -0.010409 -0.006365 0.006559 ----------------------------------------------------------------------------------- total drift: -0.009712 0.000000 0.049408 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2743019088 eV energy without entropy= -648.2743019088 energy(sigma->0) = -648.27430191 d Force = 0.6395417E-03[-0.424E-03, 0.170E-02] d Energy = 0.6205914E-03 0.190E-04 d Force =-0.6656541E+01[-0.664E+01,-0.668E+01] d Ewald =-0.6656544E+01 0.373E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1430165E-03 (-0.3300672E-01) number of electron 480.0000008 magnetization augmentation part 17.4936538 magnetization free energy = -0.640600129451E+03 energy without entropy= -0.640600129451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7287364E-03 (-0.7992971E-03) number of electron 480.0000008 magnetization augmentation part 17.4932744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8253 0.8253 free energy = -0.640600858188E+03 energy without entropy= -0.640600858188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3531042E-04 (-0.1165687E-04) number of electron 480.0000008 magnetization augmentation part 17.4933755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4755 1.0636 1.8874 free energy = -0.640600822877E+03 energy without entropy= -0.640600822877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.7437437E-05 (-0.1236725E-04) number of electron 480.0000008 magnetization augmentation part 17.4935779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3435 2.1751 1.0330 0.8225 free energy = -0.640600815440E+03 energy without entropy= -0.640600815440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3235658E-05 (-0.2072776E-05) number of electron 480.0000008 magnetization augmentation part 17.4935779 magnetization free energy = -0.640600818676E+03 energy without entropy= -0.640600818676E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0758 2 -40.0758 3 -39.5719 4 -39.5719 5 -39.0330 6 -39.0330 7 -43.0033 8 -43.0033 9 -43.6378 10 -43.6378 11 -42.7307 12 -42.7307 13 -97.6993 14 -97.6993 15 -97.7554 16 -97.7554 17 -96.5588 18 -96.5588 19 -97.5672 20 -97.5672 21 -96.8402 22 -96.8402 23 -97.4318 24 -97.4318 25 -96.6738 26 -96.6738 27 -97.8860 28 -97.8860 29 -97.8110 30 -97.8110 31 -79.7022 32 -79.7022 33 -79.1882 34 -79.1882 35 -79.1201 36 -79.1201 37 -78.8738 38 -78.8738 39 -79.6539 40 -79.6539 41 -78.3938 42 -78.3938 43 -79.7051 44 -79.7051 45 -79.1630 46 -79.1630 47 -79.5221 48 -79.5221 49 -78.7204 50 -78.7204 51 -80.1814 52 -80.1814 53 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0.003816 -0.021668 0.020324 7.18007 9.13830 10.22934 0.004707 -0.002383 -0.016942 15.23957 0.41270 10.22934 0.004707 0.002383 -0.016942 6.60290 4.63016 5.70835 -0.011271 -0.005561 -0.020338 14.66240 4.92084 5.70835 -0.011271 0.005561 -0.020338 6.65926 0.42715 11.45238 -0.009227 0.003326 0.005554 14.71876 9.12385 11.45238 -0.009227 -0.003326 0.005554 ----------------------------------------------------------------------------------- total drift: -0.012334 0.000000 0.046283 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2750275695 eV energy without entropy= -648.2750275695 energy(sigma->0) = -648.27502757 d Force = 0.7189567E-03[ 0.426E-03, 0.101E-02] d Energy = 0.7256607E-03-0.670E-05 d Force =-0.2730775E+01[-0.273E+01,-0.273E+01] d Ewald =-0.2730775E+01 0.873E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000726 1 .order -0.000719 -0.001012 -0.000426 (g-gl).g = 0.504E-02 g.g = 0.414E-02 gl.gl = 0.528E-02 g(Force) = 0.414E-02 g(Stress)= 0.000E+00 ortho =-0.620E-03 gamma = 0.95408 trial = 0.28534 opt step = 0.49312 (harmonic = 0.49312) maximal distance =0.00348323 next E = -648.275176 (d E = -0.00087) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1177020E-03 (-0.1748341E-01) number of electron 480.0000008 magnetization augmentation part 17.4934402 magnetization free energy = -0.640600697738E+03 energy without entropy= -0.640600697738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3856063E-03 (-0.4236139E-03) number of electron 480.0000008 magnetization augmentation part 17.4931404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8288 0.8288 free energy = -0.640601083344E+03 energy without entropy= -0.640601083344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1831560E-04 (-0.6026581E-05) number of electron 480.0000008 magnetization augmentation part 17.4932264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4845 1.0587 1.9102 free energy = -0.640601065029E+03 energy without entropy= -0.640601065029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2425051E-05 (-0.6763745E-05) number of electron 480.0000008 magnetization augmentation part 17.4932264 magnetization free energy = -0.640601062604E+03 energy without entropy= -0.640601062604E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 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0.004245 6.71297 9.05330 11.08938 -0.006086 0.009326 -0.012365 14.77247 0.49770 11.08938 -0.006086 -0.009326 -0.012365 9.51213 6.31365 8.53024 -0.005901 -0.002256 -0.006096 1.45263 3.23735 8.53024 -0.005901 0.002256 -0.006096 9.49677 7.90553 8.63205 0.008858 0.001748 0.001085 1.43727 1.64547 8.63205 0.008858 -0.001748 0.001085 6.62278 3.11228 8.52572 -0.002720 -0.011347 -0.000317 14.68228 6.43872 8.52572 -0.002720 0.011347 -0.000317 6.70688 1.54845 8.51306 -0.002925 0.017936 0.001941 14.76638 8.00255 8.51306 -0.002925 -0.017936 0.001941 11.61367 5.24623 6.59160 -0.009161 -0.007939 -0.020613 3.55417 4.30477 6.59160 -0.009161 0.007939 -0.020613 11.57388 8.98898 10.48758 -0.010498 -0.021575 -0.005186 3.51438 0.56202 10.48758 -0.010498 0.021575 -0.005186 4.08223 5.00599 7.89485 -0.004543 0.010242 0.004466 12.14173 4.54501 7.89485 -0.004543 -0.010242 0.004466 3.86476 9.23805 9.21165 0.000631 0.004914 -0.029298 11.92426 0.31295 9.21165 0.000631 -0.004914 -0.029298 11.83562 5.60145 10.82880 0.002605 0.007105 0.008043 3.77612 3.94955 10.82880 0.002605 -0.007105 0.008043 11.49988 8.98889 6.32219 0.012029 0.002938 -0.003992 3.44038 0.56211 6.32219 0.012029 -0.002938 -0.003992 5.08029 3.05049 10.81154 -0.019624 0.005042 -0.003977 13.13979 6.50051 10.81154 -0.019624 -0.005042 -0.003977 4.94481 0.52740 6.71092 -0.014852 0.006122 -0.007229 13.00431 9.02360 6.71092 -0.014852 -0.006122 -0.007229 0.42835 0.82395 13.51466 -0.003631 -0.010578 -0.012025 8.48785 8.72705 13.51466 -0.003631 0.010578 -0.012025 0.58669 3.75281 4.01400 0.027009 0.004119 0.003054 8.64619 5.79819 4.01400 0.027009 -0.004119 0.003054 7.35285 5.14662 3.49323 0.016617 0.030843 0.004569 15.41235 4.40438 3.49323 0.016617 -0.030843 0.004569 7.09039 9.29395 13.88460 0.010440 0.002037 -0.005156 15.14989 0.25705 13.88460 0.010440 -0.002037 -0.005156 12.35268 3.32601 4.52676 -0.005981 -0.004031 0.001703 4.29318 6.22499 4.52676 -0.005981 0.004031 0.001703 12.28917 1.27463 12.63933 0.004192 -0.002110 -0.001641 4.22967 8.27637 12.63933 0.004192 0.002110 -0.001641 4.18905 6.70018 12.58702 -0.010254 -0.008813 0.001150 12.24855 2.85082 12.58702 -0.010254 0.008813 0.001150 4.26550 7.77178 4.33190 -0.000970 -0.003299 0.004951 12.32500 1.77922 4.33190 -0.000970 0.003299 0.004951 5.84626 5.33681 13.68017 -0.003681 -0.009426 -0.005712 13.90576 4.21419 13.68017 -0.003681 0.009426 -0.005712 7.56011 8.97175 3.19194 0.009597 -0.003786 -0.002582 15.61961 0.57925 3.19194 0.009597 0.003786 -0.002582 6.78241 4.52462 12.74390 -0.006027 -0.022163 -0.012653 14.84191 5.02638 12.74390 -0.006027 0.022163 -0.012653 7.05066 0.41908 4.26715 -0.000059 0.019433 0.018435 15.11016 9.13192 4.26715 -0.000059 -0.019433 0.018435 5.46532 6.53902 9.81484 -0.007929 -0.002939 -0.013311 13.52482 3.01198 9.81484 -0.007929 0.002939 -0.013311 5.39345 7.99558 7.29002 0.014086 -0.004709 -0.014052 13.45295 1.55542 7.29002 0.014086 0.004709 -0.014052 6.84922 5.74020 9.82841 0.008548 -0.013829 -0.008659 14.90872 3.81080 9.82841 0.008548 0.013829 -0.008659 6.79233 8.78985 7.31616 0.002961 -0.009897 -0.010736 14.85183 0.76115 7.31616 0.002961 0.009897 -0.010736 9.32654 6.06137 11.93943 -0.004478 0.005848 0.001013 1.26704 3.48963 11.93943 -0.004478 -0.005848 0.001013 9.21484 8.41791 5.41929 0.013196 -0.013583 0.031338 1.15534 1.13309 5.41929 0.013196 0.013583 0.031338 9.19465 7.35652 6.60394 -0.009390 0.025206 -0.003729 1.13515 2.19448 6.60394 -0.009390 -0.025206 -0.003729 9.43753 7.62417 11.79931 -0.000185 -0.000665 -0.002237 1.37803 1.92683 11.79931 -0.000185 0.000665 -0.002237 7.09731 5.26997 7.05119 0.003806 0.022207 0.021025 15.15681 4.28103 7.05119 0.003806 -0.022207 0.021025 7.17997 9.13859 10.22924 0.002950 -0.002876 -0.013434 15.23947 0.41241 10.22924 0.002950 0.002876 -0.013434 6.60362 4.63081 5.70898 -0.012651 -0.011984 -0.024039 14.66312 4.92019 5.70898 -0.012651 0.011984 -0.024039 6.65847 0.42708 11.45232 -0.008375 0.000907 0.004709 14.71797 9.12392 11.45232 -0.008375 -0.000907 0.004709 ----------------------------------------------------------------------------------- total drift: -0.015494 0.000000 0.052823 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2751923555 eV energy without entropy= -648.2751923555 energy(sigma->0) = -648.27519236 d Force = 0.1254450E-03[-0.595E-04, 0.310E-03] d Energy = 0.1647860E-03-0.393E-04 d Force =-0.1986277E+01[-0.199E+01,-0.199E+01] d Ewald =-0.1986277E+01 0.134E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.7270116E-03 (-0.1319212E-01) number of electron 480.0000007 magnetization augmentation part 17.4930258 magnetization free energy = -0.640601792040E+03 energy without entropy= -0.640601792040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2853873E-03 (-0.3164816E-03) number of electron 480.0000007 magnetization augmentation part 17.4926367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8498 0.8498 free energy = -0.640602077428E+03 energy without entropy= -0.640602077428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1117961E-04 (-0.4521830E-05) number of electron 480.0000007 magnetization augmentation part 17.4927963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5612 1.0317 2.0907 free energy = -0.640602066248E+03 energy without entropy= -0.640602066248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1077868E-05 (-0.6187176E-05) number of electron 480.0000007 magnetization augmentation part 17.4927963 magnetization free energy = -0.640602067326E+03 energy without entropy= -0.640602067326E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0777 2 -40.0777 3 -39.5712 4 -39.5712 5 -39.0316 6 -39.0316 7 -43.0036 8 -43.0036 9 -43.6385 10 -43.6385 11 -42.7295 12 -42.7295 13 -97.6983 14 -97.6983 15 -97.7559 16 -97.7559 17 -96.5584 18 -96.5584 19 -97.5669 20 -97.5669 21 -96.8400 22 -96.8400 23 -97.4318 24 -97.4318 25 -96.6733 26 -96.6733 27 -97.8866 28 -97.8866 29 -97.8104 30 -97.8104 31 -79.7022 32 -79.7022 33 -79.1880 34 -79.1880 35 -79.1159 36 -79.1159 37 -78.8760 38 -78.8760 39 -79.6532 40 -79.6532 41 -78.3946 42 -78.3946 43 -79.7069 44 -79.7069 45 -79.1619 46 -79.1619 47 -79.5214 48 -79.5214 49 -78.7186 50 -78.7186 51 -80.1799 52 -80.1799 53 -78.8782 54 -78.8782 55 -79.7548 56 -79.7548 57 -78.8413 58 -78.8413 59 -79.4775 60 -79.4775 61 -78.6467 62 -78.6467 63 -79.3755 64 -79.3755 65 -78.6445 66 -78.6445 67 -42.8985 68 -42.8985 69 -42.9853 70 -42.9853 71 -42.7431 72 -42.7431 73 -42.7286 74 -42.7286 75 -42.5165 76 -42.5165 77 -42.0290 78 -42.0290 79 -42.6660 80 -42.6660 81 -42.4846 82 -42.4846 83 -41.5380 84 -41.5380 85 -43.0763 86 -43.0763 87 -41.6328 88 -41.6328 89 -43.1942 90 -43.1942 91 -42.6161 92 -42.6161 93 -43.1098 94 -43.1098 95 -43.2914 96 -43.2914 97 -43.0341 98 -43.0341 99 -42.7939 100 -42.7939 101 -42.2063 102 -42.2063 103 -41.9456 104 -41.9456 105 -43.0465 106 -43.0465 107 -42.8127 108 -42.8127 109 -44.0693 110 -44.0693 111 -42.0682 112 -42.0682 113 -43.4975 114 -43.4975 115 -42.4288 116 -42.4288 117 -42.8070 118 -42.8070 119 -42.3869 120 -42.3869 121 -42.9466 122 -42.9466 123 -42.0058 124 -42.0058 125 -42.8995 126 -42.8995 127 -42.8704 128 -42.8704 129 -41.9680 130 -41.9680 131 -42.7305 132 -42.7305 133 -42.3349 134 -42.3349 135 -42.8542 136 -42.8542 137 -41.9231 138 -41.9231 E-fermi : -3.8355 XC(G=0): -3.6536 alpha+bet : -2.6498 Fermi energy: -3.8355151439 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7985 2.00000 2 -32.7985 2.00000 3 -32.2876 2.00000 4 -32.2876 2.00000 5 -31.7509 2.00000 6 -31.7509 2.00000 7 -24.8153 2.00000 8 -24.8148 2.00000 9 -24.4709 2.00000 10 -24.4360 2.00000 11 -24.4200 2.00000 12 -24.3797 2.00000 13 -24.3367 2.00000 14 -24.3295 2.00000 15 -24.1823 2.00000 16 -24.1709 2.00000 17 -24.0912 2.00000 18 -24.0890 2.00000 19 -23.9774 2.00000 20 -23.9663 2.00000 21 -23.9572 2.00000 22 -23.9464 2.00000 23 -23.8567 2.00000 24 -23.8555 2.00000 25 -23.8500 2.00000 26 -23.8500 2.00000 27 -23.7140 2.00000 28 -23.7139 2.00000 29 -23.5755 2.00000 30 -23.5751 2.00000 31 -23.4592 2.00000 32 -23.4591 2.00000 33 -23.4471 2.00000 34 -23.4469 2.00000 35 -23.2709 2.00000 36 -23.2706 2.00000 37 -23.2298 2.00000 38 -23.2276 2.00000 39 -23.1847 2.00000 40 -23.1829 2.00000 41 -22.9142 2.00000 42 -22.9140 2.00000 43 -17.5193 2.00000 44 -17.5161 2.00000 45 -17.4384 2.00000 46 -17.4320 2.00000 47 -17.3685 2.00000 48 -17.3683 2.00000 49 -17.2829 2.00000 50 -17.2743 2.00000 51 -17.2027 2.00000 52 -17.1987 2.00000 53 -17.0281 2.00000 54 -17.0182 2.00000 55 -16.4039 2.00000 56 -16.4037 2.00000 57 -16.3367 2.00000 58 -16.3365 2.00000 59 -16.2597 2.00000 60 -16.2560 2.00000 61 -16.2052 2.00000 62 -16.2041 2.00000 63 -16.1591 2.00000 64 -16.1553 2.00000 65 -16.1550 2.00000 66 -16.1519 2.00000 67 -15.7649 2.00000 68 -15.7601 2.00000 69 -15.7512 2.00000 70 -15.7504 2.00000 71 -15.7199 2.00000 72 -15.7148 2.00000 73 -15.2300 2.00000 74 -15.2295 2.00000 75 -15.2007 2.00000 76 -15.1998 2.00000 77 -15.1694 2.00000 78 -15.1677 2.00000 79 -12.5496 2.00000 80 -12.5496 2.00000 81 -12.2048 2.00000 82 -12.1620 2.00000 83 -12.1187 2.00000 84 -12.0903 2.00000 85 -12.0871 2.00000 86 -12.0639 2.00000 87 -12.0511 2.00000 88 -12.0500 2.00000 89 -12.0148 2.00000 90 -11.9974 2.00000 91 -11.8700 2.00000 92 -11.7934 2.00000 93 -11.6983 2.00000 94 -11.6895 2.00000 95 -11.6523 2.00000 96 -11.6484 2.00000 97 -11.6437 2.00000 98 -11.6185 2.00000 99 -11.5462 2.00000 100 -11.5295 2.00000 101 -11.5223 2.00000 102 -11.5164 2.00000 103 -11.3610 2.00000 104 -11.3527 2.00000 105 -11.3374 2.00000 106 -11.3348 2.00000 107 -11.1641 2.00000 108 -11.1440 2.00000 109 -11.0531 2.00000 110 -10.9247 2.00000 111 -10.9052 2.00000 112 -10.7897 2.00000 113 -10.7336 2.00000 114 -10.7335 2.00000 115 -10.3252 2.00000 116 -10.2924 2.00000 117 -10.0616 2.00000 118 -10.0029 2.00000 119 -9.4970 2.00000 120 -9.4604 2.00000 121 -9.4433 2.00000 122 -9.4188 2.00000 123 -9.2984 2.00000 124 -9.2262 2.00000 125 -9.1261 2.00000 126 -9.1129 2.00000 127 -9.1035 2.00000 128 -9.0077 2.00000 129 -8.9596 2.00000 130 -8.9055 2.00000 131 -8.8922 2.00000 132 -8.8787 2.00000 133 -8.8416 2.00000 134 -8.8355 2.00000 135 -8.8203 2.00000 136 -8.7949 2.00000 137 -8.6062 2.00000 138 -8.5817 2.00000 139 -8.5428 2.00000 140 -8.4764 2.00000 141 -8.4095 2.00000 142 -8.3917 2.00000 143 -8.3019 2.00000 144 -8.1989 2.00000 145 -8.1402 2.00000 146 -8.1350 2.00000 147 -8.0472 2.00000 148 -8.0367 2.00000 149 -8.0060 2.00000 150 -7.9067 2.00000 151 -7.2347 2.00000 152 -7.2223 2.00000 153 -7.1021 2.00000 154 -7.0986 2.00000 155 -6.9610 2.00000 156 -6.9526 2.00000 157 -6.7923 2.00000 158 -6.7743 2.00000 159 -6.7341 2.00000 160 -6.7060 2.00000 161 -6.5069 2.00000 162 -6.4893 2.00000 163 -6.4217 2.00000 164 -6.4025 2.00000 165 -6.3615 2.00000 166 -6.3429 2.00000 167 -6.3141 2.00000 168 -6.2942 2.00000 169 -6.2271 2.00000 170 -6.1943 2.00000 171 -6.0750 2.00000 172 -6.0747 2.00000 173 -6.0041 2.00000 174 -5.9182 2.00000 175 -5.8776 2.00000 176 -5.8540 2.00000 177 -5.8499 2.00000 178 -5.8222 2.00000 179 -5.8029 2.00000 180 -5.7088 2.00000 181 -5.6871 2.00000 182 -5.6763 2.00000 183 -5.6661 2.00000 184 -5.6500 2.00000 185 -5.6422 2.00000 186 -5.6333 2.00000 187 -5.6126 2.00000 188 -5.6082 2.00000 189 -5.5778 2.00000 190 -5.5560 2.00000 191 -5.5467 2.00000 192 -5.5352 2.00000 193 -5.5224 2.00000 194 -5.5023 2.00000 195 -5.4840 2.00000 196 -5.4713 2.00000 197 -5.4652 2.00000 198 -5.4315 2.00000 199 -5.4289 2.00000 200 -5.4191 2.00000 201 -5.4051 2.00000 202 -5.3974 2.00000 203 -5.3889 2.00000 204 -5.3832 2.00000 205 -5.3709 2.00000 206 -5.3675 2.00000 207 -5.3584 2.00000 208 -5.3412 2.00000 209 -5.3120 2.00000 210 -5.3047 2.00000 211 -5.2760 2.00000 212 -5.2630 2.00000 213 -5.2624 2.00000 214 -5.2473 2.00000 215 -5.2222 2.00000 216 -5.2094 2.00000 217 -5.1880 2.00000 218 -5.1816 2.00000 219 -5.1627 2.00000 220 -5.1397 2.00000 221 -5.0328 2.00000 222 -5.0023 2.00000 223 -4.7633 2.00000 224 -4.7269 2.00000 225 -4.6140 2.00000 226 -4.5958 2.00000 227 -4.5572 2.00000 228 -4.5474 2.00000 229 -4.4904 2.00000 230 -4.4595 2.00000 231 -4.4364 2.00000 232 -4.4244 2.00000 233 -4.3820 2.00000 234 -4.3560 2.00000 235 -4.2916 2.00000 236 -4.2829 2.00000 237 -4.2329 2.00000 238 -4.1909 2.00000 239 -4.1762 2.00000 240 -4.1680 2.00000 241 -0.1109 0.00000 242 0.5362 0.00000 243 0.7139 0.00000 244 0.8442 0.00000 245 1.3043 0.00000 246 1.3830 0.00000 247 1.5991 0.00000 248 1.6401 0.00000 249 1.7227 0.00000 250 1.7963 0.00000 251 2.0361 0.00000 252 2.0889 0.00000 253 2.1565 0.00000 254 2.2391 0.00000 255 2.3139 0.00000 256 2.3218 0.00000 257 2.3739 0.00000 258 2.3862 0.00000 259 2.4009 0.00000 260 2.5457 0.00000 261 2.5604 0.00000 262 2.5732 0.00000 263 2.6376 0.00000 264 2.6399 0.00000 265 2.7245 0.00000 266 2.7373 0.00000 267 2.7890 0.00000 268 2.8595 0.00000 269 2.8698 0.00000 270 2.9569 0.00000 271 2.9785 0.00000 272 2.9797 0.00000 273 3.0270 0.00000 274 3.0782 0.00000 275 3.1298 0.00000 276 3.1541 0.00000 277 3.1736 0.00000 278 3.1971 0.00000 279 3.2105 0.00000 280 3.2368 0.00000 281 3.3046 0.00000 282 3.3231 0.00000 283 3.3417 0.00000 284 3.3571 0.00000 285 3.3728 0.00000 286 3.4081 0.00000 287 3.4334 0.00000 288 3.4526 0.00000 289 3.4644 0.00000 290 3.4921 0.00000 291 3.5482 0.00000 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0.007656 4.15480 1.11902 6.72528 0.000320 0.009914 -0.005502 12.21430 8.43198 6.72528 0.000320 -0.009914 -0.005502 4.33203 3.37070 10.23374 0.004141 -0.003948 -0.006679 12.39153 6.18030 10.23374 0.004141 0.003948 -0.006679 7.75627 6.02937 3.65547 -0.010295 -0.000324 0.015162 15.81577 3.52163 3.65547 -0.010295 0.000324 0.015162 7.56308 8.45770 13.72000 -0.000295 -0.012608 0.014849 15.62258 1.09330 13.72000 -0.000295 0.012608 0.014849 4.88640 7.01071 4.39989 0.010871 -0.003347 -0.006000 12.94590 2.54029 4.39989 0.010871 0.003347 -0.006000 4.80409 7.47690 12.69126 -0.014591 -0.002298 -0.000916 12.86359 2.07410 12.69126 -0.014591 0.002298 -0.000916 6.98127 9.03118 3.97125 0.002679 0.010557 -0.010642 15.04077 0.51982 3.97125 0.002679 -0.010557 -0.010642 6.65522 5.42297 13.14636 0.001932 0.019625 -0.003000 14.71472 4.12803 13.14636 0.001932 -0.019625 -0.003000 6.06941 8.46110 6.71217 0.000761 0.033860 0.030232 14.12891 1.08990 6.71217 0.000761 -0.033860 0.030232 6.28704 6.37450 10.32711 0.001750 0.008842 0.011849 14.34654 3.17650 10.32711 0.001750 -0.008842 0.011849 8.75483 7.60432 5.75062 0.011008 -0.013908 -0.006874 0.69533 1.94668 5.75062 0.011008 0.013908 -0.006874 8.81077 6.86304 11.67100 0.008846 -0.002322 -0.002537 0.75127 2.68796 11.67100 0.008846 0.002322 -0.002537 6.60992 5.48251 6.21303 0.015763 -0.007447 -0.000871 14.66942 4.06849 6.21303 0.015763 0.007447 -0.000871 6.71267 9.05337 11.08910 -0.004394 0.008136 -0.014876 14.77217 0.49763 11.08910 -0.004394 -0.008136 -0.014876 9.51175 6.31355 8.53140 -0.007937 -0.002289 -0.005893 1.45225 3.23745 8.53140 -0.007937 0.002289 -0.005893 9.49669 7.90562 8.63280 0.003430 0.005447 0.004002 1.43719 1.64538 8.63280 0.003430 -0.005447 0.004002 6.62210 3.11269 8.52548 -0.003385 -0.009907 -0.000728 14.68160 6.43831 8.52548 -0.003385 0.009907 -0.000728 6.70656 1.54929 8.51292 0.000360 0.011049 0.003356 14.76606 8.00171 8.51292 0.000360 -0.011049 0.003356 11.61269 5.24643 6.59085 -0.007313 -0.009581 -0.016667 3.55319 4.30457 6.59085 -0.007313 0.009581 -0.016667 11.57337 8.98905 10.48694 -0.011684 -0.018375 -0.000878 3.51387 0.56195 10.48694 -0.011684 0.018375 -0.000878 4.08121 5.00632 7.89441 -0.005963 0.007067 0.000691 12.14071 4.54468 7.89441 -0.005963 -0.007067 0.000691 3.86426 9.23790 9.21068 -0.000162 0.006326 -0.025981 11.92376 0.31310 9.21068 -0.000162 -0.006326 -0.025981 11.83522 5.60149 10.82899 -0.002702 0.002814 0.009726 3.77572 3.94951 10.82899 -0.002702 -0.002814 0.009726 11.50041 8.98885 6.32144 0.011862 0.001196 -0.003265 3.44091 0.56215 6.32144 0.011862 -0.001196 -0.003265 5.07968 3.05080 10.81134 -0.021468 0.005146 -0.007044 13.13918 6.50020 10.81134 -0.021468 -0.005146 -0.007044 4.94485 0.52813 6.71097 -0.008677 0.003290 -0.007206 13.00435 9.02287 6.71097 -0.008677 -0.003290 -0.007206 0.42846 0.82336 13.51461 -0.012952 -0.006141 -0.010902 8.48796 8.72764 13.51461 -0.012952 0.006141 -0.010902 0.58721 3.75177 4.01420 0.013102 0.000887 -0.002592 8.64671 5.79923 4.01420 0.013102 -0.000887 -0.002592 7.35358 5.14739 3.49347 0.008871 0.015676 0.000966 15.41308 4.40361 3.49347 0.008871 -0.015676 0.000966 7.09030 9.29393 13.88439 0.005883 0.006493 -0.004297 15.14980 0.25707 13.88439 0.005883 -0.006493 -0.004297 12.35316 3.32589 4.52655 -0.002305 -0.007884 0.001008 4.29366 6.22511 4.52655 -0.002305 0.007884 0.001008 12.28928 1.27464 12.63890 0.001893 -0.002901 -0.001475 4.22978 8.27636 12.63890 0.001893 0.002901 -0.001475 4.18912 6.69989 12.58709 -0.007086 -0.001853 0.001644 12.24862 2.85111 12.58709 -0.007086 0.001853 0.001644 4.26547 7.77174 4.33184 -0.002861 0.001390 0.004562 12.32497 1.77926 4.33184 -0.002861 -0.001390 0.004562 5.84580 5.33662 13.67952 -0.007876 -0.007590 -0.002229 13.90530 4.21438 13.67952 -0.007876 0.007590 -0.002229 7.56071 8.97176 3.19246 0.009575 -0.001633 -0.001530 15.62021 0.57924 3.19246 0.009575 0.001633 -0.001530 6.78157 4.52443 12.74320 -0.005231 -0.010239 -0.007907 14.84107 5.02657 12.74320 -0.005231 0.010239 -0.007907 7.05161 0.41985 4.26773 0.000380 0.013942 0.014709 15.11111 9.13115 4.26773 0.000380 -0.013942 0.014709 5.46550 6.53864 9.81442 -0.006563 -0.002362 -0.010934 13.52500 3.01236 9.81442 -0.006563 0.002362 -0.010934 5.39390 7.99590 7.29068 0.009683 -0.008468 -0.009077 13.45340 1.55510 7.29068 0.009683 0.008468 -0.009077 6.84964 5.74006 9.82830 0.003013 -0.007468 -0.003086 14.90914 3.81094 9.82830 0.003013 0.007468 -0.003086 6.79291 8.79040 7.31678 -0.004620 -0.013490 -0.015139 14.85241 0.76060 7.31678 -0.004620 0.013490 -0.015139 9.32651 6.06151 11.93936 -0.003912 0.004900 0.001545 1.26701 3.48949 11.93936 -0.003912 -0.004900 0.001545 9.21554 8.41772 5.41980 0.012549 -0.010126 0.027064 1.15604 1.13328 5.41980 0.012549 0.010126 0.027064 9.19497 7.35671 6.60401 -0.009329 0.021035 0.001785 1.13547 2.19429 6.60401 -0.009329 -0.021035 0.001785 9.43773 7.62432 11.79921 -0.002188 -0.002155 -0.001957 1.37823 1.92668 11.79921 -0.002188 0.002155 -0.001957 7.09745 5.27084 7.05196 0.002638 0.018082 0.017819 15.15695 4.28016 7.05196 0.002638 -0.018082 0.017819 7.17992 9.13880 10.22895 -0.000054 -0.001519 -0.007413 15.23942 0.41220 10.22895 -0.000054 0.001519 -0.007413 6.60404 4.63117 5.70913 -0.011169 -0.008092 -0.017111 14.66354 4.91983 5.70913 -0.011169 0.008092 -0.017111 6.65768 0.42704 11.45235 -0.006566 -0.000905 0.002082 14.71718 9.12396 11.45235 -0.006566 0.000905 0.002082 ----------------------------------------------------------------------------------- total drift: -0.006597 0.000000 0.049228 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2761122857 eV energy without entropy= -648.2761122857 energy(sigma->0) = -648.27611229 d Force = 0.8652711E-03[ 0.761E-03, 0.970E-03] d Energy = 0.9199301E-03-0.547E-04 d Force =-0.7285250E+00[-0.727E+00,-0.730E+00] d Ewald =-0.7285273E+00 0.234E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000920 1 .order -0.000865 -0.000970 -0.000761 (g-gl).g = 0.224E-02 g.g = 0.312E-02 gl.gl = 0.414E-02 g(Force) = 0.312E-02 g(Stress)= 0.000E+00 ortho =-0.286E-03 gamma = 0.54083 trial = 0.32689 opt step = 1.30758 (harmonic = 1.51834) maximal distance =0.00461080 next E = -648.277444 (d E = -0.00225) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.6089022E-03 (-0.1185335E+00) number of electron 480.0000007 magnetization augmentation part 17.4920545 magnetization free energy = -0.640601457346E+03 energy without entropy= -0.640601457346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2571914E-02 (-0.2829377E-02) number of electron 480.0000007 magnetization augmentation part 17.4909925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8306 0.8306 free energy = -0.640604029260E+03 energy without entropy= -0.640604029260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1139076E-03 (-0.4041748E-04) number of electron 480.0000007 magnetization augmentation part 17.4913969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5771 1.0246 2.1296 free energy = -0.640603915353E+03 energy without entropy= -0.640603915353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2251238E-04 (-0.5952747E-04) number of electron 480.0000007 magnetization augmentation part 17.4918763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2896 2.2299 1.0063 0.6326 free energy = -0.640603892840E+03 energy without entropy= -0.640603892840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4729700E-06 (-0.9036506E-05) number of electron 480.0000007 magnetization augmentation part 17.4918763 magnetization free energy = -0.640603893313E+03 energy without entropy= -0.640603893313E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0799 2 -40.0799 3 -39.5699 4 -39.5699 5 -39.0316 6 -39.0316 7 -43.0066 8 -43.0066 9 -43.6406 10 -43.6406 11 -42.7281 12 -42.7281 13 -97.6980 14 -97.6980 15 -97.7561 16 -97.7561 17 -96.5597 18 -96.5597 19 -97.5667 20 -97.5667 21 -96.8415 22 -96.8415 23 -97.4305 24 -97.4305 25 -96.6764 26 -96.6764 27 -97.8880 28 -97.8880 29 -97.8112 30 -97.8112 31 -79.7032 32 -79.7032 33 -79.1902 34 -79.1902 35 -79.1036 36 -79.1036 37 -78.8856 38 -78.8856 39 -79.6535 40 -79.6535 41 -78.4014 42 -78.4014 43 -79.7077 44 -79.7077 45 -79.1620 46 -79.1620 47 -79.5189 48 -79.5189 49 -78.7125 50 -78.7125 51 -80.1733 52 -80.1733 53 -78.8776 54 -78.8776 55 -79.7564 56 -79.7564 57 -78.8391 58 -78.8391 59 -79.4835 60 -79.4835 61 -78.6512 62 -78.6512 63 -79.3761 64 -79.3761 65 -78.6404 66 -78.6404 67 -42.9003 68 -42.9003 69 -42.9925 70 -42.9925 71 -42.7443 72 -42.7443 73 -42.7379 74 -42.7379 75 -42.5031 76 -42.5031 77 -42.0414 78 -42.0414 79 -42.6531 80 -42.6531 81 -42.4892 82 -42.4892 83 -41.5475 84 -41.5475 85 -43.0748 86 -43.0748 87 -41.6359 88 -41.6359 89 -43.2012 90 -43.2012 91 -42.6076 92 -42.6076 93 -43.0984 94 -43.0984 95 -43.3079 96 -43.3079 97 -43.0383 98 -43.0383 99 -42.7894 100 -42.7894 101 -42.2046 102 -42.2046 103 -41.9358 104 -41.9358 105 -43.0467 106 -43.0467 107 -42.8148 108 -42.8148 109 -44.0643 110 -44.0643 111 -42.0565 112 -42.0565 113 -43.4842 114 -43.4842 115 -42.4246 116 -42.4246 117 -42.8173 118 -42.8173 119 -42.3767 120 -42.3767 121 -42.9377 122 -42.9377 123 -42.0112 124 -42.0112 125 -42.9068 126 -42.9068 127 -42.8774 128 -42.8774 129 -41.9686 130 -41.9686 131 -42.7302 132 -42.7302 133 -42.3271 134 -42.3271 135 -42.8505 136 -42.8505 137 -41.9198 138 -41.9198 E-fermi : -3.8395 XC(G=0): -3.6602 alpha+bet : -2.6498 Fermi energy: -3.8394696506 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8004 2.00000 2 -32.8004 2.00000 3 -32.2863 2.00000 4 -32.2863 2.00000 5 -31.7509 2.00000 6 -31.7509 2.00000 7 -24.8063 2.00000 8 -24.8057 2.00000 9 -24.4723 2.00000 10 -24.4371 2.00000 11 -24.4224 2.00000 12 -24.3816 2.00000 13 -24.3386 2.00000 14 -24.3316 2.00000 15 -24.1836 2.00000 16 -24.1720 2.00000 17 -24.0896 2.00000 18 -24.0877 2.00000 19 -23.9804 2.00000 20 -23.9713 2.00000 21 -23.9565 2.00000 22 -23.9478 2.00000 23 -23.8598 2.00000 24 -23.8586 2.00000 25 -23.8495 2.00000 26 -23.8493 2.00000 27 -23.7008 2.00000 28 -23.7007 2.00000 29 -23.5720 2.00000 30 -23.5717 2.00000 31 -23.4643 2.00000 32 -23.4643 2.00000 33 -23.4463 2.00000 34 -23.4462 2.00000 35 -23.2642 2.00000 36 -23.2638 2.00000 37 -23.2257 2.00000 38 -23.2233 2.00000 39 -23.1856 2.00000 40 -23.1834 2.00000 41 -22.9223 2.00000 42 -22.9221 2.00000 43 -17.5205 2.00000 44 -17.5173 2.00000 45 -17.4394 2.00000 46 -17.4331 2.00000 47 -17.3686 2.00000 48 -17.3683 2.00000 49 -17.2828 2.00000 50 -17.2743 2.00000 51 -17.2025 2.00000 52 -17.1986 2.00000 53 -17.0270 2.00000 54 -17.0171 2.00000 55 -16.4051 2.00000 56 -16.4049 2.00000 57 -16.3384 2.00000 58 -16.3381 2.00000 59 -16.2622 2.00000 60 -16.2586 2.00000 61 -16.2071 2.00000 62 -16.2060 2.00000 63 -16.1605 2.00000 64 -16.1570 2.00000 65 -16.1568 2.00000 66 -16.1540 2.00000 67 -15.7637 2.00000 68 -15.7590 2.00000 69 -15.7503 2.00000 70 -15.7495 2.00000 71 -15.7184 2.00000 72 -15.7133 2.00000 73 -15.2300 2.00000 74 -15.2295 2.00000 75 -15.2010 2.00000 76 -15.2000 2.00000 77 -15.1695 2.00000 78 -15.1678 2.00000 79 -12.5459 2.00000 80 -12.5459 2.00000 81 -12.2085 2.00000 82 -12.1667 2.00000 83 -12.1200 2.00000 84 -12.0930 2.00000 85 -12.0871 2.00000 86 -12.0651 2.00000 87 -12.0528 2.00000 88 -12.0526 2.00000 89 -12.0165 2.00000 90 -12.0008 2.00000 91 -11.8673 2.00000 92 -11.7900 2.00000 93 -11.7008 2.00000 94 -11.6872 2.00000 95 -11.6516 2.00000 96 -11.6453 2.00000 97 -11.6452 2.00000 98 -11.6149 2.00000 99 -11.5419 2.00000 100 -11.5237 2.00000 101 -11.5156 2.00000 102 -11.5119 2.00000 103 -11.3612 2.00000 104 -11.3602 2.00000 105 -11.3402 2.00000 106 -11.3355 2.00000 107 -11.1621 2.00000 108 -11.1418 2.00000 109 -11.0521 2.00000 110 -10.9249 2.00000 111 -10.9016 2.00000 112 -10.7877 2.00000 113 -10.7360 2.00000 114 -10.7360 2.00000 115 -10.3212 2.00000 116 -10.2882 2.00000 117 -10.0580 2.00000 118 -9.9991 2.00000 119 -9.4958 2.00000 120 -9.4592 2.00000 121 -9.4405 2.00000 122 -9.4132 2.00000 123 -9.2976 2.00000 124 -9.2295 2.00000 125 -9.1254 2.00000 126 -9.1121 2.00000 127 -9.1024 2.00000 128 -9.0046 2.00000 129 -8.9559 2.00000 130 -8.9036 2.00000 131 -8.8901 2.00000 132 -8.8757 2.00000 133 -8.8391 2.00000 134 -8.8352 2.00000 135 -8.8193 2.00000 136 -8.7959 2.00000 137 -8.6054 2.00000 138 -8.5829 2.00000 139 -8.5437 2.00000 140 -8.4748 2.00000 141 -8.4083 2.00000 142 -8.3904 2.00000 143 -8.3023 2.00000 144 -8.1965 2.00000 145 -8.1472 2.00000 146 -8.1420 2.00000 147 -8.0500 2.00000 148 -8.0376 2.00000 149 -8.0053 2.00000 150 -7.9063 2.00000 151 -7.2346 2.00000 152 -7.2222 2.00000 153 -7.1011 2.00000 154 -7.0980 2.00000 155 -6.9592 2.00000 156 -6.9511 2.00000 157 -6.7937 2.00000 158 -6.7750 2.00000 159 -6.7344 2.00000 160 -6.7072 2.00000 161 -6.5078 2.00000 162 -6.4879 2.00000 163 -6.4249 2.00000 164 -6.4035 2.00000 165 -6.3613 2.00000 166 -6.3428 2.00000 167 -6.3109 2.00000 168 -6.2931 2.00000 169 -6.2294 2.00000 170 -6.1942 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----------------------------------------------------------------------------------------------- -.390E+02 -.136E-09 -.114E+03 0.533E-13 -.142E-13 0.186E-11 0.390E+02 0.000E+00 0.114E+03 -.501E-02 0.709E-11 0.690E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.05957 2.22859 4.06966 0.001584 0.000035 -0.004363 12.11907 7.32241 4.06966 0.001584 -0.000035 -0.004363 1.24359 7.01164 6.47410 0.017075 -0.001592 0.008661 9.30309 2.53936 6.47410 0.017075 0.001592 0.008661 1.41566 7.24758 10.71477 0.000794 -0.005381 0.002419 9.47516 2.30342 10.71477 0.000794 0.005381 0.002419 4.04502 2.35487 8.50399 -0.010814 -0.011948 0.012877 12.10452 7.19613 8.50399 -0.010814 0.011948 0.012877 6.80096 7.24188 5.14872 -0.003912 0.000153 0.025269 14.86046 2.30912 5.14872 -0.003912 -0.000153 0.025269 6.79741 7.25119 12.11511 0.010118 0.000173 0.003752 14.85691 2.29981 12.11511 0.010118 -0.000173 0.003752 11.91664 2.36458 8.41381 -0.008459 0.001776 -0.004114 3.85714 7.18642 8.41381 -0.008459 -0.001776 -0.004114 2.45521 9.20436 4.59635 0.003421 -0.001982 -0.001783 10.51471 0.34664 4.59635 0.003421 0.001982 -0.001783 2.84489 5.06409 12.26868 0.007729 -0.002976 -0.001273 10.90439 4.48691 12.26868 0.007729 0.002976 -0.001273 2.65840 4.79460 4.73040 0.000343 -0.004447 -0.005728 10.71790 4.75640 4.73040 0.000343 0.004447 -0.005728 2.48267 0.18225 12.28674 0.006581 0.000422 0.002162 10.54217 9.36875 12.28674 0.006581 -0.000422 0.002162 6.96122 2.82550 4.38851 0.008457 0.010801 0.000380 15.02072 6.72550 4.38851 0.008457 -0.010801 0.000380 6.68706 2.45018 12.02935 -0.008821 0.006364 0.000644 14.74656 7.10082 12.02935 -0.008821 -0.006364 0.000644 0.24802 9.38627 8.46096 -0.003818 -0.007916 -0.006724 8.30752 0.16473 8.46096 -0.003818 0.007916 -0.006724 0.19140 4.96549 8.66838 0.009259 0.002587 -0.005293 8.25090 4.58551 8.66838 0.009259 -0.002587 -0.005293 1.91966 2.41289 8.23834 0.011381 0.002749 -0.010782 9.97916 7.13811 8.23834 0.011381 -0.002749 -0.010782 6.11001 2.30505 8.28596 -0.014335 0.015609 -0.004641 14.16951 7.24595 8.28596 -0.014335 -0.015609 -0.004641 3.98848 4.12821 7.46022 -0.006093 -0.001928 -0.002175 12.04798 5.42279 7.46022 -0.006093 0.001928 -0.002175 3.84748 0.60983 9.54819 0.008189 -0.010809 -0.007385 11.90698 8.94117 9.54819 0.008189 0.010809 -0.007385 4.15509 1.12065 6.72365 -0.021617 0.014658 -0.006694 12.21459 8.43035 6.72365 -0.021617 -0.014658 -0.006694 4.32964 3.37136 10.23314 0.029014 -0.018893 0.002228 12.38914 6.17964 10.23314 0.029014 0.018893 0.002228 7.75650 6.03131 3.65565 0.055152 0.039563 0.044347 15.81600 3.51969 3.65565 0.055152 -0.039563 0.044347 7.56267 8.45814 13.71842 0.042624 -0.011291 0.010034 15.62217 1.09286 13.71842 0.042624 0.011291 0.010034 4.88743 7.01178 4.39887 0.010564 -0.028912 0.001150 12.94693 2.53922 4.39887 0.010564 0.028912 0.001150 4.80404 7.47696 12.69110 -0.011300 -0.026198 -0.003598 12.86354 2.07404 12.69110 -0.011300 0.026198 -0.003598 6.98331 9.03308 3.97285 0.000892 0.018248 0.001443 15.04281 0.51792 3.97285 0.000892 -0.018248 0.001443 6.65450 5.42305 13.14595 0.012329 -0.025492 -0.028141 14.71400 4.12795 13.14595 0.012329 0.025492 -0.028141 6.07022 8.46151 6.71445 0.040004 0.054841 0.032435 14.12972 1.08949 6.71445 0.040004 -0.054841 0.032435 6.28762 6.37474 10.32667 0.015024 -0.013643 -0.012780 14.34712 3.17626 10.32667 0.015024 0.013643 -0.012780 8.75653 7.60355 5.75042 0.014976 -0.009887 -0.004794 0.69703 1.94745 5.75042 0.014976 0.009887 -0.004794 8.81085 6.86354 11.67103 0.018262 0.003557 -0.004667 0.75135 2.68746 11.67103 0.018262 -0.003557 -0.004667 6.61039 5.48331 6.21477 0.015452 -0.007553 -0.014337 14.66989 4.06769 6.21477 0.015452 0.007553 -0.014337 6.71180 9.05358 11.08824 0.000040 0.006376 -0.023947 14.77130 0.49742 11.08824 0.000040 -0.006376 -0.023947 9.51058 6.31324 8.53485 -0.013366 -0.001822 -0.005315 1.45108 3.23776 8.53485 -0.013366 0.001822 -0.005315 9.49646 7.90587 8.63507 -0.012699 0.016168 0.013118 1.43696 1.64513 8.63507 -0.012699 -0.016168 0.013118 6.62008 3.11393 8.52476 -0.004953 -0.004893 -0.002250 14.67958 6.43707 8.52476 -0.004953 0.004893 -0.002250 6.70562 1.55182 8.51252 0.010753 -0.010134 0.007619 14.76512 7.99918 8.51252 0.010753 0.010134 0.007619 11.60978 5.24704 6.58861 -0.000891 -0.014996 -0.004389 3.55028 4.30396 6.58861 -0.000891 0.014996 -0.004389 11.57185 8.98926 10.48502 -0.015201 -0.009010 0.011478 3.51235 0.56174 10.48502 -0.015201 0.009010 0.011478 4.07816 5.00731 7.89308 -0.010035 -0.001812 -0.010949 12.13766 4.54369 7.89308 -0.010035 0.001812 -0.010949 3.86278 9.23744 9.20774 -0.002069 0.010949 -0.015638 11.92228 0.31356 9.20774 -0.002069 -0.010949 -0.015638 11.83402 5.60162 10.82955 -0.018651 -0.010363 0.015252 3.77452 3.94938 10.82955 -0.018651 0.010363 0.015252 11.50198 8.98872 6.31921 0.010945 -0.003680 -0.001586 3.44248 0.56228 6.31921 0.010945 0.003680 -0.001586 5.07784 3.05171 10.81076 -0.026644 0.005726 -0.016479 13.13734 6.49929 10.81076 -0.026644 -0.005726 -0.016479 4.94498 0.53031 6.71111 0.010773 -0.005797 -0.007439 13.00448 9.02069 6.71111 0.010773 0.005797 -0.007439 0.42876 0.82157 13.51446 -0.041468 0.007528 -0.007053 8.48826 8.72943 13.51446 -0.041468 -0.007528 -0.007053 0.58877 3.74865 4.01482 -0.026985 -0.008181 -0.019164 8.64827 5.80235 4.01482 -0.026985 0.008181 -0.019164 7.35576 5.14970 3.49419 -0.014883 -0.030785 -0.009730 15.41526 4.40130 3.49419 -0.014883 0.030785 -0.009730 7.09006 9.29388 13.88375 -0.007343 0.018929 -0.001461 15.14956 0.25712 13.88375 -0.007343 -0.018929 -0.001461 12.35462 3.32555 4.52594 0.008085 -0.018517 -0.001135 4.29512 6.22545 4.52594 0.008085 0.018517 -0.001135 12.28961 1.27466 12.63759 -0.005259 -0.006161 -0.001251 4.23011 8.27634 12.63759 -0.005259 0.006161 -0.001251 4.18935 6.69902 12.58728 0.002412 0.018787 0.003119 12.24885 2.85198 12.58728 0.002412 -0.018787 0.003119 4.26537 7.77161 4.33169 -0.008800 0.015943 0.003159 12.32487 1.77939 4.33169 -0.008800 -0.015943 0.003159 5.84441 5.33606 13.67756 -0.019404 -0.001338 0.008144 13.90391 4.21494 13.67756 -0.019404 0.001338 0.008144 7.56250 8.97180 3.19402 0.009610 0.004985 0.001080 15.62200 0.57920 3.19402 0.009610 -0.004985 0.001080 6.77905 4.52387 12.74109 -0.003034 0.025338 0.006703 14.83855 5.02713 12.74109 -0.003034 -0.025338 0.006703 7.05445 0.42216 4.26948 0.002002 -0.002275 0.003479 15.11395 9.12884 4.26948 0.002002 0.002275 0.003479 5.46607 6.53750 9.81318 -0.002124 -0.000485 -0.003378 13.52557 3.01350 9.81318 -0.002124 0.000485 -0.003378 5.39523 7.99685 7.29268 -0.002808 -0.018807 0.005612 13.45473 1.55415 7.29268 -0.002808 0.018807 0.005612 6.85089 5.73963 9.82797 -0.013305 0.011720 0.013615 14.91039 3.81137 9.82797 -0.013305 -0.011720 0.013615 6.79465 8.79205 7.31863 -0.028632 -0.024478 -0.029115 14.85415 0.75895 7.31863 -0.028632 0.024478 -0.029115 9.32643 6.06193 11.93913 -0.002178 0.002110 0.003150 1.26693 3.48907 11.93913 -0.002178 -0.002110 0.003150 9.21763 8.41714 5.42132 0.010851 -0.000092 0.014128 1.15813 1.13386 5.42132 0.010851 0.000092 0.014128 9.19596 7.35728 6.60420 -0.009212 0.008515 0.017324 1.13646 2.19372 6.60420 -0.009212 -0.008515 0.017324 9.43834 7.62477 11.79889 -0.008512 -0.007151 -0.001181 1.37884 1.92623 11.79889 -0.008512 0.007151 -0.001181 7.09786 5.27344 7.05429 -0.000231 0.005433 0.008127 15.15736 4.27756 7.05429 -0.000231 -0.005433 0.008127 7.17979 9.13942 10.22807 -0.008814 0.002363 0.010465 15.23929 0.41158 10.22807 -0.008814 -0.002363 0.010465 6.60530 4.63226 5.70960 -0.006569 0.003305 0.003438 14.66480 4.91874 5.70960 -0.006569 -0.003305 0.003438 6.65528 0.42691 11.45243 -0.001461 -0.006031 -0.006078 14.71478 9.12409 11.45243 -0.001461 0.006031 -0.006078 ----------------------------------------------------------------------------------- total drift: -0.006140 -0.000000 0.038046 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2776885527 eV energy without entropy= -648.2776885527 energy(sigma->0) = -648.27768855 d Force = 0.1480330E-02[ 0.678E-03, 0.228E-02] d Energy = 0.1576267E-02-0.959E-04 d Force =-0.2172756E+01[-0.216E+01,-0.218E+01] d Ewald =-0.2172755E+01-0.166E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.2132798E-03 (-0.2116598E-01) number of electron 480.0000007 magnetization augmentation part 17.4913155 magnetization free energy = -0.640603679560E+03 energy without entropy= -0.640603679560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4750342E-03 (-0.5252612E-03) number of electron 480.0000007 magnetization augmentation part 17.4907810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8336 0.8336 free energy = -0.640604154595E+03 energy without entropy= -0.640604154595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1759197E-04 (-0.7271457E-05) number of electron 480.0000007 magnetization augmentation part 17.4909885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5837 1.0211 2.1462 free energy = -0.640604137003E+03 energy without entropy= -0.640604137003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2433630E-05 (-0.1113825E-04) number of electron 480.0000007 magnetization augmentation part 17.4912098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2761 2.2109 1.0014 0.6159 free energy = -0.640604139436E+03 energy without entropy= -0.640604139436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2607121E-06 (-0.1458227E-05) number of electron 480.0000007 magnetization augmentation part 17.4912098 magnetization free energy = -0.640604139697E+03 energy without entropy= -0.640604139697E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0806 2 -40.0806 3 -39.5692 4 -39.5692 5 -39.0320 6 -39.0320 7 -43.0083 8 -43.0083 9 -43.6415 10 -43.6415 11 -42.7275 12 -42.7275 13 -97.6982 14 -97.6982 15 -97.7561 16 -97.7561 17 -96.5609 18 -96.5609 19 -97.5664 20 -97.5664 21 -96.8425 22 -96.8425 23 -97.4296 24 -97.4296 25 -96.6778 26 -96.6778 27 -97.8890 28 -97.8890 29 -97.8120 30 -97.8120 31 -79.7029 32 -79.7029 33 -79.1927 34 -79.1927 35 -79.0966 36 -79.0966 37 -78.8905 38 -78.8905 39 -79.6545 40 -79.6545 41 -78.4055 42 -78.4055 43 -79.7087 44 -79.7087 45 -79.1621 46 -79.1621 47 -79.5183 48 -79.5183 49 -78.7098 50 -78.7098 51 -80.1694 52 -80.1694 53 -78.8770 54 -78.8770 55 -79.7559 56 -79.7559 57 -78.8384 58 -78.8384 59 -79.4863 60 -79.4863 61 -78.6538 62 -78.6538 63 -79.3759 64 -79.3759 65 -78.6389 66 -78.6389 67 -42.9017 68 -42.9017 69 -42.9962 70 -42.9962 71 -42.7455 72 -42.7455 73 -42.7421 74 -42.7421 75 -42.4974 76 -42.4974 77 -42.0472 78 -42.0472 79 -42.6470 80 -42.6470 81 -42.4922 82 -42.4922 83 -41.5527 84 -41.5527 85 -43.0742 86 -43.0742 87 -41.6373 88 -41.6373 89 -43.2044 90 -43.2044 91 -42.6042 92 -42.6042 93 -43.0936 94 -43.0936 95 -43.3145 96 -43.3145 97 -43.0403 98 -43.0403 99 -42.7868 100 -42.7868 101 -42.2037 102 -42.2037 103 -41.9315 104 -41.9315 105 -43.0468 106 -43.0468 107 -42.8157 108 -42.8157 109 -44.0613 110 -44.0613 111 -42.0516 112 -42.0516 113 -43.4787 114 -43.4787 115 -42.4228 116 -42.4228 117 -42.8217 118 -42.8217 119 -42.3724 120 -42.3724 121 -42.9345 122 -42.9345 123 -42.0139 124 -42.0139 125 -42.9100 126 -42.9100 127 -42.8809 128 -42.8809 129 -41.9695 130 -41.9695 131 -42.7304 132 -42.7304 133 -42.3241 134 -42.3241 135 -42.8482 136 -42.8482 137 -41.9186 138 -41.9186 E-fermi : -3.8391 XC(G=0): -3.6606 alpha+bet : -2.6498 Fermi energy: -3.8390755890 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8011 2.00000 2 -32.8011 2.00000 3 -32.2856 2.00000 4 -32.2856 2.00000 5 -31.7513 2.00000 6 -31.7513 2.00000 7 -24.8018 2.00000 8 -24.8012 2.00000 9 -24.4731 2.00000 10 -24.4378 2.00000 11 -24.4235 2.00000 12 -24.3826 2.00000 13 -24.3394 2.00000 14 -24.3326 2.00000 15 -24.1842 2.00000 16 -24.1726 2.00000 17 -24.0889 2.00000 18 -24.0870 2.00000 19 -23.9822 2.00000 20 -23.9742 2.00000 21 -23.9554 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----------------------------------------------------------------------------------------------- -.390E+02 0.294E-10 -.114E+03 0.469E-12 0.000E+00 -.134E-11 0.390E+02 0.000E+00 0.114E+03 -.285E-03 -.209E-10 0.439E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.06011 2.22844 4.06865 0.002917 0.000708 -0.003618 12.11961 7.32256 4.06865 0.002917 -0.000708 -0.003618 1.24421 7.01150 6.47386 0.017565 -0.001187 0.009468 9.30371 2.53950 6.47386 0.017565 0.001187 0.009468 1.41549 7.24730 10.71511 0.001259 -0.004994 0.002663 9.47499 2.30370 10.71511 0.001259 0.004994 0.002663 4.04428 2.35436 8.50481 -0.010820 -0.000993 0.000033 12.10378 7.19664 8.50481 -0.010820 0.000993 0.000033 6.80136 7.24236 5.14966 -0.007214 0.000943 0.021189 14.86086 2.30864 5.14966 -0.007214 -0.000943 0.021189 6.79803 7.25097 12.11488 0.003117 0.003503 0.003979 14.85753 2.30003 12.11488 0.003117 -0.003503 0.003979 11.91651 2.36532 8.41418 -0.008544 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5.84383 5.33582 13.67673 -0.024657 0.001231 0.012663 13.90333 4.21518 13.67673 -0.024657 -0.001231 0.012663 7.56326 8.97181 3.19468 0.009934 0.007792 0.001600 15.62276 0.57919 3.19468 0.009934 -0.007792 0.001600 6.77799 4.52363 12.74021 -0.002107 0.040080 0.012853 14.83749 5.02737 12.74021 -0.002107 -0.040080 0.012853 7.05565 0.42314 4.27021 0.002862 -0.008872 -0.001289 15.11515 9.12786 4.27021 0.002862 0.008872 -0.001289 5.46631 6.53702 9.81265 -0.000322 0.000308 -0.000231 13.52581 3.01398 9.81265 -0.000322 -0.000308 -0.000231 5.39579 7.99725 7.29353 -0.008658 -0.023533 0.012354 13.45529 1.55375 7.29353 -0.008658 0.023533 0.012354 6.85142 5.73945 9.82783 -0.020273 0.019917 0.020578 14.91092 3.81155 9.82783 -0.020273 -0.019917 0.020578 6.79539 8.79275 7.31941 -0.038198 -0.028791 -0.034259 14.85489 0.75825 7.31941 -0.038198 0.028791 -0.034259 9.32639 6.06210 11.93904 -0.001480 0.000946 0.003856 1.26689 3.48890 11.93904 -0.001480 -0.000946 0.003856 9.21852 8.41689 5.42196 0.010030 0.004171 0.008378 1.15902 1.13411 5.42196 0.010030 -0.004171 0.008378 9.19637 7.35752 6.60429 -0.009154 0.003231 0.023786 1.13687 2.19348 6.60429 -0.009154 -0.003231 0.023786 9.43859 7.62496 11.79875 -0.011231 -0.009345 -0.000883 1.37909 1.92604 11.79875 -0.011231 0.009345 -0.000883 7.09803 5.27454 7.05528 -0.001560 0.000217 0.003865 15.15753 4.27646 7.05528 -0.001560 -0.000217 0.003865 7.17974 9.13968 10.22769 -0.012483 0.004068 0.017998 15.23924 0.41132 10.22769 -0.012483 -0.004068 0.017998 6.60583 4.63272 5.70980 -0.004695 0.007568 0.011845 14.66533 4.91828 5.70980 -0.004695 -0.007568 0.011845 6.65427 0.42686 11.45247 0.000613 -0.008219 -0.009509 14.71377 9.12414 11.45247 0.000613 0.008219 -0.009509 ----------------------------------------------------------------------------------- total drift: -0.001437 0.000000 0.038594 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2778315207 eV energy without entropy= -648.2778315207 energy(sigma->0) = -648.27783152 d Force = 0.1315892E-03[-0.233E-04, 0.286E-03] d Energy = 0.1429681E-03-0.114E-04 d Force =-0.9122381E+00[-0.911E+00,-0.914E+00] d Ewald =-0.9122388E+00 0.717E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.4162016E-03 (-0.7760397E-02) number of electron 480.0000007 magnetization augmentation part 17.4911121 magnetization free energy = -0.640604555638E+03 energy without entropy= -0.640604555638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1742829E-03 (-0.1913970E-03) number of electron 480.0000007 magnetization augmentation part 17.4909105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8187 0.8187 free energy = -0.640604729921E+03 energy without entropy= -0.640604729921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7831131E-05 (-0.2485718E-05) number of electron 480.0000007 magnetization augmentation part 17.4909105 magnetization free energy = -0.640604722090E+03 energy without entropy= -0.640604722090E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0807 2 -40.0807 3 -39.5688 4 -39.5688 5 -39.0321 6 -39.0321 7 -43.0085 8 -43.0085 9 -43.6417 10 -43.6417 11 -42.7280 12 -42.7280 13 -97.6988 14 -97.6988 15 -97.7561 16 -97.7561 17 -96.5617 18 -96.5617 19 -97.5658 20 -97.5658 21 -96.8429 22 -96.8429 23 -97.4290 24 -97.4290 25 -96.6774 26 -96.6774 27 -97.8890 28 -97.8890 29 -97.8123 30 -97.8123 31 -79.7015 32 -79.7015 33 -79.1940 34 -79.1940 35 -79.0919 36 -79.0919 37 -78.8927 38 -78.8927 39 -79.6550 40 -79.6550 41 -78.4076 42 -78.4076 43 -79.7095 44 -79.7095 45 -79.1626 46 -79.1626 47 -79.5186 48 -79.5186 49 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.57936 -8.82169 -8.20910 -0.00000 0.00000 0.08696 ------------------------------------------------------------------------------------- Total -10.28581 -13.53118 -2.75019 0.00000 0.00000 -0.95402 in kB -4.11708 -5.41609 -1.10081 0.00000 0.00000 -0.38186 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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2.22835 4.06809 0.002574 0.001439 -0.002915 12.11992 7.32265 4.06809 0.002574 -0.001439 -0.002915 1.24463 7.01143 6.47377 0.016592 -0.001239 0.010059 9.30413 2.53957 6.47377 0.016592 0.001239 0.010059 1.41541 7.24712 10.71530 0.000974 -0.004506 0.002563 9.47491 2.30388 10.71530 0.000974 0.004506 0.002563 4.04382 2.35407 8.50525 -0.010607 0.004239 -0.006471 12.10332 7.19693 8.50525 -0.010607 -0.004239 -0.006471 6.80155 7.24263 5.15026 -0.007899 0.001627 0.018538 14.86105 2.30837 5.15026 -0.007899 -0.001627 0.018538 6.79839 7.25087 12.11477 -0.000317 0.004672 0.003234 14.85789 2.30013 12.11477 -0.000317 -0.004672 0.003234 11.91640 2.36573 8.41437 -0.007843 0.000802 -0.004212 3.85690 7.18527 8.41437 -0.007843 -0.000802 -0.004212 2.45582 9.20381 4.59572 0.003909 0.000290 -0.000536 10.51532 0.34719 4.59572 0.003909 -0.000290 -0.000536 2.84499 5.06404 12.26950 0.007360 -0.004800 -0.002805 10.90449 4.48696 12.26950 0.007360 0.004800 -0.002805 2.65863 4.79464 4.72970 -0.000132 -0.005518 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0.42363 4.27061 0.003346 -0.007564 -0.002475 15.11582 9.12737 4.27061 0.003346 0.007564 -0.002475 5.46643 6.53676 9.81236 0.002389 0.000022 0.002168 13.52593 3.01424 9.81236 0.002389 -0.000022 0.002168 5.39606 7.99736 7.29404 -0.004675 -0.020570 0.010524 13.45556 1.55364 7.29404 -0.004675 0.020570 0.010524 6.85162 5.73944 9.82784 -0.017044 0.015791 0.017475 14.91112 3.81156 9.82784 -0.017044 -0.015791 0.017475 6.79562 8.79300 7.31969 -0.027949 -0.024080 -0.023612 14.85512 0.75800 7.31969 -0.027949 0.024080 -0.023612 9.32637 6.06220 11.93900 -0.000419 -0.000006 0.004354 1.26687 3.48880 11.93900 -0.000419 0.000006 0.004354 9.21904 8.41678 5.42235 0.009098 0.005729 0.005810 1.15954 1.13422 5.42235 0.009098 -0.005729 0.005810 9.19656 7.35767 6.60444 -0.009441 0.000970 0.025858 1.13706 2.19333 6.60444 -0.009441 -0.000970 0.025858 9.43868 7.62502 11.79867 -0.009181 -0.007047 -0.000039 1.37918 1.92598 11.79867 -0.009181 0.007047 -0.000039 7.09812 5.27515 7.05583 -0.003125 -0.002534 -0.000362 15.15762 4.27585 7.05583 -0.003125 0.002534 -0.000362 7.17965 9.13984 10.22757 -0.010281 0.005687 0.014463 15.23915 0.41116 10.22757 -0.010281 -0.005687 0.014463 6.60610 4.63300 5.70996 -0.003700 0.005664 0.013659 14.66560 4.91800 5.70996 -0.003700 -0.005664 0.013659 6.65372 0.42680 11.45245 0.001711 -0.007956 -0.011063 14.71322 9.12420 11.45245 0.001711 0.007956 -0.011063 ----------------------------------------------------------------------------------- total drift: 0.001263 -0.000000 0.036994 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2784039341 eV energy without entropy= -648.2784039341 energy(sigma->0) = -648.27840393 d Force = 0.5671074E-03[ 0.503E-03, 0.631E-03] d Energy = 0.5724134E-03-0.531E-05 d Force =-0.1389984E+01[-0.139E+01,-0.139E+01] d Ewald =-0.1389985E+01 0.344E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000572 1 .order -0.000567 -0.000631 -0.000503 (g-gl).g = 0.779E-02 g.g = 0.709E-02 gl.gl = 0.312E-02 g(Force) = 0.709E-02 g(Stress)= 0.000E+00 ortho =-0.562E-04 gamma = 2.49441 trial = 0.09091 opt step = 0.36363 (harmonic = 0.44601) maximal distance =0.00311116 next E = -648.279381 (d E = -0.00155) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4815506E-03 (-0.6909956E-01) number of electron 480.0000006 magnetization augmentation part 17.4911044 magnetization free energy = -0.640604248370E+03 energy without entropy= -0.640604248370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1471644E-02 (-0.1626681E-02) number of electron 480.0000006 magnetization augmentation part 17.4906570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8328 0.8328 free energy = -0.640605720014E+03 energy without entropy= -0.640605720014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7531238E-04 (-0.2333743E-04) number of electron 480.0000006 magnetization augmentation part 17.4908290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5397 1.0448 2.0347 free energy = -0.640605644702E+03 energy without entropy= -0.640605644702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2042329E-04 (-0.3096192E-04) number of electron 480.0000006 magnetization augmentation part 17.4912336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3205 2.2118 1.0138 0.7358 free energy = -0.640605624278E+03 energy without entropy= -0.640605624278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3440269E-05 (-0.5497021E-05) number of electron 480.0000006 magnetization augmentation part 17.4912336 magnetization free energy = -0.640605627719E+03 energy without entropy= -0.640605627719E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0807 2 -40.0807 3 -39.5663 4 -39.5663 5 -39.0321 6 -39.0321 7 -43.0088 8 -43.0088 9 -43.6434 10 -43.6434 11 -42.7310 12 -42.7310 13 -97.7000 14 -97.7000 15 -97.7555 16 -97.7555 17 -96.5639 18 -96.5639 19 -97.5615 20 -97.5615 21 -96.8446 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-0.002123 1.16113 1.13457 5.42352 0.007090 -0.010371 -0.002123 9.19712 7.35811 6.60489 -0.009798 -0.006230 0.031895 1.13762 2.19289 6.60489 -0.009798 0.006230 0.031895 9.43896 7.62521 11.79844 -0.001773 0.001078 0.002497 1.37946 1.92579 11.79844 -0.001773 -0.001078 0.002497 7.09839 5.27696 7.05750 -0.007148 -0.010617 -0.011948 15.15789 4.27404 7.05750 -0.007148 0.010617 -0.011948 7.17940 9.14033 10.22720 -0.003678 0.010620 0.003046 15.23890 0.41067 10.22720 -0.003678 -0.010620 0.003046 6.60691 4.63385 5.71044 -0.000130 0.000834 0.019760 14.66641 4.91715 5.71044 -0.000130 -0.000834 0.019760 6.65207 0.42660 11.45238 0.004738 -0.007683 -0.016176 14.71157 9.12440 11.45238 0.004738 0.007683 -0.016176 ----------------------------------------------------------------------------------- total drift: -0.020199 -0.000000 0.045692 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2792811030 eV energy without entropy= -648.2792811030 energy(sigma->0) = -648.27928110 d Force = 0.8752838E-03[ 0.242E-03, 0.151E-02] d Energy = 0.8771689E-03-0.189E-05 d Force =-0.4165010E+01[-0.416E+01,-0.417E+01] d Ewald =-0.4165010E+01 0.796E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.2506097E-04 (-0.2560639E-02) number of electron 480.0000006 magnetization augmentation part 17.4911180 magnetization free energy = -0.640605599217E+03 energy without entropy= -0.640605599217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.6057980E-04 (-0.6655084E-04) number of electron 480.0000006 magnetization augmentation part 17.4909594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8538 0.8538 free energy = -0.640605659797E+03 energy without entropy= -0.640605659797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) : 0.1611501E-05 (-0.6831625E-06) number of electron 480.0000006 magnetization augmentation part 17.4909594 magnetization free energy = -0.640605658186E+03 energy without entropy= -0.640605658186E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0804 2 -40.0804 3 -39.5658 4 -39.5658 5 -39.0323 6 -39.0323 7 -43.0088 8 -43.0088 9 -43.6434 10 -43.6434 11 -42.7316 12 -42.7316 13 -97.7003 14 -97.7003 15 -97.7553 16 -97.7553 17 -96.5646 18 -96.5646 19 -97.5610 20 -97.5610 21 -96.8451 22 -96.8451 23 -97.4267 24 -97.4267 25 -96.6769 26 -96.6769 27 -97.8879 28 -97.8879 29 -97.8113 30 -97.8113 31 -79.6998 32 -79.6998 33 -79.1932 34 -79.1932 35 -79.0797 36 -79.0797 37 -78.8997 38 -78.8997 39 -79.6538 40 -79.6538 41 -78.4125 42 -78.4125 43 -79.7083 44 -79.7083 45 -79.1672 46 -79.1672 47 -79.5170 48 -79.5170 49 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130 -41.9802 131 -42.7275 132 -42.7275 133 -42.3294 134 -42.3294 135 -42.8490 136 -42.8490 137 -41.9181 138 -41.9181 E-fermi : -3.8345 XC(G=0): -3.6567 alpha+bet : -2.6498 Fermi energy: -3.8344993567 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8007 2.00000 2 -32.8007 2.00000 3 -32.2824 2.00000 4 -32.2824 2.00000 5 -31.7516 2.00000 6 -31.7516 2.00000 7 -24.7918 2.00000 8 -24.7912 2.00000 9 -24.4731 2.00000 10 -24.4388 2.00000 11 -24.4223 2.00000 12 -24.3820 2.00000 13 -24.3369 2.00000 14 -24.3298 2.00000 15 -24.1873 2.00000 16 -24.1749 2.00000 17 -24.0877 2.00000 18 -24.0861 2.00000 19 -23.9832 2.00000 20 -23.9762 2.00000 21 -23.9528 2.00000 22 -23.9464 2.00000 23 -23.8615 2.00000 24 -23.8605 2.00000 25 -23.8552 2.00000 26 -23.8552 2.00000 27 -23.6774 2.00000 28 -23.6773 2.00000 29 -23.5731 2.00000 30 -23.5727 2.00000 31 -23.4757 2.00000 32 -23.4755 2.00000 33 -23.4476 2.00000 34 -23.4475 2.00000 35 -23.2614 2.00000 36 -23.2610 2.00000 37 -23.2290 2.00000 38 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-0.008084 0.012129 -0.014494 7.17935 9.14042 10.22713 -0.002454 0.011602 0.000907 15.23885 0.41058 10.22713 -0.002454 -0.011602 0.000907 6.60706 4.63402 5.71053 0.000418 -0.000304 0.020730 14.66656 4.91698 5.71053 0.000418 0.000304 0.020730 6.65175 0.42656 11.45237 0.005377 -0.007614 -0.017237 14.71125 9.12444 11.45237 0.005377 0.007614 -0.017237 ----------------------------------------------------------------------------------- total drift: -0.015457 0.000000 0.050892 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2793063739 eV energy without entropy= -648.2793063739 energy(sigma->0) = -648.27930637 d Force = 0.2791824E-04[ 0.946E-05, 0.464E-04] d Energy = 0.2527091E-04 0.265E-05 d Force =-0.7963339E+00[-0.796E+00,-0.796E+00] d Ewald =-0.7963333E+00-0.576E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2509386E-03 (-0.1897388E-02) number of electron 480.0000006 magnetization augmentation part 17.4913741 magnetization free energy = -0.640605910736E+03 energy without entropy= -0.640605910736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3758482E-04 (-0.4276643E-04) number of electron 480.0000006 magnetization augmentation part 17.4913250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8658 0.8658 free energy = -0.640605948321E+03 energy without entropy= -0.640605948321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.1467441E-05 (-0.6607812E-06) number of electron 480.0000006 magnetization augmentation part 17.4913250 magnetization free energy = -0.640605946853E+03 energy without entropy= -0.640605946853E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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6.21700 0.017346 -0.013632 -0.009375 6.71036 9.05398 11.08630 -0.011770 -0.008273 0.000950 14.76986 0.49702 11.08630 -0.011770 0.008273 0.000950 9.50828 6.31275 8.54014 -0.011289 0.008776 -0.011277 1.44878 3.23825 8.54014 -0.011289 -0.008776 -0.011277 9.49554 7.90676 8.63908 -0.011365 -0.001647 0.004992 1.43604 1.64424 8.63908 -0.011365 0.001647 0.004992 6.61672 3.11590 8.52352 -0.005600 0.008249 -0.003216 14.67622 6.43510 8.52352 -0.005600 -0.008249 -0.003216 6.70442 1.55536 8.51209 -0.003022 -0.005693 0.001848 14.76392 7.99564 8.51209 -0.003022 0.005693 0.001848 11.60525 5.24748 6.58516 0.007808 -0.016766 0.011227 3.54575 4.30352 6.58516 0.007808 0.016766 0.011227 11.56899 8.98952 10.48239 -0.009918 0.007081 0.001855 3.50949 0.56148 10.48239 -0.009918 -0.007081 0.001855 4.07297 5.00870 7.89048 -0.012353 -0.010759 -0.020497 12.13247 4.54230 7.89048 -0.012353 0.010759 -0.020497 3.86034 9.23700 9.20282 -0.005198 -0.000247 -0.004377 11.91984 0.31400 9.20282 -0.005198 0.000247 -0.004377 11.83146 5.60147 10.83080 -0.012972 -0.001894 -0.002328 3.77196 3.94953 10.83080 -0.012972 0.001894 -0.002328 11.50465 8.98837 6.31561 -0.006393 -0.001804 -0.006537 3.44515 0.56263 6.31561 -0.006393 0.001804 -0.006537 5.07436 3.05320 10.80940 0.007469 -0.010389 0.002855 13.13386 6.49780 10.80940 0.007469 0.010389 0.002855 4.94560 0.53363 6.71114 0.002249 0.010602 -0.005976 13.00510 9.01737 6.71114 0.002249 -0.010602 -0.005976 0.42808 0.81906 13.51396 0.001695 0.001778 -0.018143 8.48758 8.73194 13.51396 0.001695 -0.001778 -0.018143 0.59038 3.74347 4.01519 0.016490 0.002502 -0.000478 8.64988 5.80753 4.01519 0.016490 -0.002502 -0.000478 7.35872 5.15240 3.49501 0.005822 0.019369 -0.001688 15.41822 4.39860 3.49501 0.005822 -0.019369 -0.001688 7.08943 9.29420 13.88268 -0.000243 -0.005486 -0.005672 15.14893 0.25680 13.88268 -0.000243 0.005486 -0.005672 12.35720 3.32451 4.52495 0.000779 0.000417 0.001066 4.29770 6.22649 4.52495 0.000779 -0.000417 0.001066 12.28996 1.27462 12.63550 0.000617 0.011515 0.000405 4.23046 8.27638 12.63550 0.000617 -0.011515 0.000405 4.18976 6.69835 12.58766 -0.010847 0.010689 -0.000039 12.24926 2.85265 12.58766 -0.010847 -0.010689 -0.000039 4.26509 7.77185 4.33153 0.013758 -0.000895 0.003836 12.32459 1.77915 4.33153 0.013758 0.000895 0.003836 5.84177 5.33527 13.67467 0.003797 0.007924 -0.004418 13.90127 4.21573 13.67467 0.003797 -0.007924 -0.004418 7.56558 8.97214 3.19662 0.003945 0.014883 0.012690 15.62508 0.57886 3.19662 0.003945 -0.014883 0.012690 6.77509 4.52391 12.73803 0.009211 -0.000466 -0.005684 14.83459 5.02709 12.73803 0.009211 0.000466 -0.005684 7.05905 0.42560 4.27215 0.006285 -0.000280 -0.005296 15.11855 9.12540 4.27215 0.006285 0.000280 -0.005296 5.46705 6.53570 9.81128 0.006201 -0.000187 0.005679 13.52655 3.01530 9.81128 0.006201 0.000187 0.005679 5.39723 7.99776 7.29613 0.012141 -0.007247 0.001440 13.45673 1.55324 7.29613 0.012141 0.007247 0.001440 6.85239 5.73940 9.82793 -0.001548 -0.003662 0.002281 14.91189 3.81160 9.82793 -0.001548 0.003662 0.002281 6.79663 8.79398 7.32090 0.009172 -0.005620 0.014001 14.85613 0.75702 7.32090 0.009172 0.005620 0.014001 9.32630 6.06257 11.93891 0.004946 -0.004192 0.006458 1.26680 3.48843 11.93891 0.004946 0.004192 0.006458 9.22121 8.41640 5.42388 0.006161 0.009856 -0.002822 1.16171 1.13460 5.42388 0.006161 -0.009856 -0.002822 9.19724 7.35820 6.60529 -0.009976 -0.006481 0.030663 1.13774 2.19280 6.60529 -0.009976 0.006481 0.030663 9.43904 7.62529 11.79838 0.000998 0.003424 0.003210 1.37954 1.92571 11.79838 0.000998 -0.003424 0.003210 7.09842 5.27748 7.05795 -0.007127 -0.012376 -0.013022 15.15792 4.27352 7.05795 -0.007127 0.012376 -0.013022 7.17930 9.14058 10.22708 -0.002359 0.010866 0.000704 15.23880 0.41042 10.22708 -0.002359 -0.010866 0.000704 6.60718 4.63414 5.71076 0.000311 -0.001952 0.019001 14.66668 4.91686 5.71076 0.000311 0.001952 0.019001 6.65155 0.42648 11.45223 0.004784 -0.005202 -0.015677 14.71105 9.12452 11.45223 0.004784 0.005202 -0.015677 ----------------------------------------------------------------------------------- total drift: -0.017039 0.000000 0.056083 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2796077423 eV energy without entropy= -648.2796077423 energy(sigma->0) = -648.27960774 d Force = 0.3015659E-03[ 0.281E-03, 0.322E-03] d Energy = 0.3013685E-03 0.197E-06 d Force =-0.8412053E+00[-0.841E+00,-0.841E+00] d Ewald =-0.8412049E+00-0.435E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000301 1 .order -0.000302 -0.000322 -0.000281 (g-gl).g = 0.179E-02 g.g = 0.202E-02 gl.gl = 0.709E-02 g(Force) = 0.202E-02 g(Stress)= 0.000E+00 ortho = 0.181E-03 gamma = 0.25245 trial = 0.15589 opt step = 0.62356 (harmonic = 1.22604) maximal distance =0.00144202 next E = -648.280573 (d E = -0.00127) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2822383E-03 (-0.1735754E-01) number of electron 480.0000006 magnetization augmentation part 17.4921320 magnetization free energy = -0.640606230559E+03 energy without entropy= -0.640606230559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3561080E-03 (-0.4025518E-03) number of electron 480.0000006 magnetization augmentation part 17.4919971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8297 0.8297 free energy = -0.640606586667E+03 energy without entropy= -0.640606586667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1957805E-04 (-0.7205300E-05) number of electron 480.0000006 magnetization augmentation part 17.4919532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4101 1.0928 1.7273 free energy = -0.640606567089E+03 energy without entropy= -0.640606567089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.5846996E-05 (-0.5632722E-05) number of electron 480.0000006 magnetization augmentation part 17.4919532 magnetization free energy = -0.640606561242E+03 energy without entropy= -0.640606561242E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0797 2 -40.0797 3 -39.5643 4 -39.5643 5 -39.0332 6 -39.0332 7 -43.0081 8 -43.0081 9 -43.6442 10 -43.6442 11 -42.7367 12 -42.7367 13 -97.7004 14 -97.7004 15 -97.7544 16 -97.7544 17 -96.5657 18 -96.5657 19 -97.5591 20 -97.5591 21 -96.8473 22 -96.8473 23 -97.4240 24 -97.4240 25 -96.6762 26 -96.6762 27 -97.8893 28 -97.8893 29 -97.8114 30 -97.8114 31 -79.7000 32 -79.7000 33 -79.1910 34 -79.1910 35 -79.0799 36 -79.0799 37 -78.8991 38 -78.8991 39 -79.6508 40 -79.6508 41 -78.4113 42 -78.4113 43 -79.7057 44 -79.7057 45 -79.1703 46 -79.1703 47 -79.5166 48 -79.5166 49 -78.7102 50 -78.7102 51 -80.1583 52 -80.1583 53 -78.8831 54 -78.8831 55 -79.7627 56 -79.7627 57 -78.8428 58 -78.8428 59 -79.4870 60 -79.4870 61 -78.6657 62 -78.6657 63 -79.3778 64 -79.3778 65 -78.6405 66 -78.6405 67 -42.8918 68 -42.8918 69 -42.9832 70 -42.9832 71 -42.7437 72 -42.7437 73 -42.7329 74 -42.7329 75 -42.4788 76 -42.4788 77 -42.0477 78 -42.0477 79 -42.6325 80 -42.6325 81 -42.5022 82 -42.5022 83 -41.5479 84 -41.5479 85 -43.0737 86 -43.0737 87 -41.6559 88 -41.6559 89 -43.1948 90 -43.1948 91 -42.6249 92 -42.6249 93 -43.1079 94 -43.1079 95 -43.2958 96 -43.2958 97 -43.0478 98 -43.0478 99 -42.7922 100 -42.7922 101 -42.1995 102 -42.1995 103 -41.9427 104 -41.9427 105 -43.0355 106 -43.0355 107 -42.8192 108 -42.8192 109 -44.0489 110 -44.0489 111 -42.0735 112 -42.0735 113 -43.4702 114 -43.4702 115 -42.4302 116 -42.4302 117 -42.8196 118 -42.8196 119 -42.3894 120 -42.3894 121 -42.9596 122 -42.9596 123 -42.0261 124 -42.0261 125 -42.9102 126 -42.9102 127 -42.8776 128 -42.8776 129 -41.9851 130 -41.9851 131 -42.7321 132 -42.7321 133 -42.3313 134 -42.3313 135 -42.8528 136 -42.8528 137 -41.9231 138 -41.9231 E-fermi : -3.8336 XC(G=0): -3.6559 alpha+bet : -2.6498 Fermi energy: -3.8336014372 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8000 2.00000 2 -32.8000 2.00000 3 -32.2810 2.00000 4 -32.2810 2.00000 5 -31.7525 2.00000 6 -31.7525 2.00000 7 -24.7907 2.00000 8 -24.7901 2.00000 9 -24.4713 2.00000 10 -24.4373 2.00000 11 -24.4204 2.00000 12 -24.3809 2.00000 13 -24.3349 2.00000 14 -24.3272 2.00000 15 -24.1865 2.00000 16 -24.1741 2.00000 17 -24.0887 2.00000 18 -24.0870 2.00000 19 -23.9809 2.00000 20 -23.9729 2.00000 21 -23.9556 2.00000 22 -23.9481 2.00000 23 -23.8637 2.00000 24 -23.8637 2.00000 25 -23.8563 2.00000 26 -23.8554 2.00000 27 -23.6778 2.00000 28 -23.6777 2.00000 29 -23.5813 2.00000 30 -23.5809 2.00000 31 -23.4740 2.00000 32 -23.4739 2.00000 33 -23.4553 2.00000 34 -23.4552 2.00000 35 -23.2657 2.00000 36 -23.2654 2.00000 37 -23.2331 2.00000 38 -23.2304 2.00000 39 -23.1954 2.00000 40 -23.1930 2.00000 41 -22.9348 2.00000 42 -22.9346 2.00000 43 -17.5217 2.00000 44 -17.5184 2.00000 45 -17.4397 2.00000 46 -17.4335 2.00000 47 -17.3665 2.00000 48 -17.3662 2.00000 49 -17.2851 2.00000 50 -17.2764 2.00000 51 -17.1953 2.00000 52 -17.1914 2.00000 53 -17.0207 2.00000 54 -17.0107 2.00000 55 -16.4105 2.00000 56 -16.4103 2.00000 57 -16.3374 2.00000 58 -16.3372 2.00000 59 -16.2627 2.00000 60 -16.2588 2.00000 61 -16.2064 2.00000 62 -16.2053 2.00000 63 -16.1665 2.00000 64 -16.1626 2.00000 65 -16.1570 2.00000 66 -16.1538 2.00000 67 -15.7583 2.00000 68 -15.7538 2.00000 69 -15.7455 2.00000 70 -15.7447 2.00000 71 -15.7124 2.00000 72 -15.7075 2.00000 73 -15.2317 2.00000 74 -15.2311 2.00000 75 -15.2027 2.00000 76 -15.2017 2.00000 77 -15.1716 2.00000 78 -15.1698 2.00000 79 -12.5380 2.00000 80 -12.5380 2.00000 81 -12.2019 2.00000 82 -12.1681 2.00000 83 -12.1289 2.00000 84 -12.0960 2.00000 85 -12.0791 2.00000 86 -12.0669 2.00000 87 -12.0511 2.00000 88 -12.0486 2.00000 89 -12.0169 2.00000 90 -11.9944 2.00000 91 -11.8615 2.00000 92 -11.7827 2.00000 93 -11.7052 2.00000 94 -11.6800 2.00000 95 -11.6555 2.00000 96 -11.6424 2.00000 97 -11.6403 2.00000 98 -11.6243 2.00000 99 -11.5268 2.00000 100 -11.5267 2.00000 101 -11.5230 2.00000 102 -11.5023 2.00000 103 -11.3782 2.00000 104 -11.3768 2.00000 105 -11.3512 2.00000 106 -11.3435 2.00000 107 -11.1691 2.00000 108 -11.1481 2.00000 109 -11.0629 2.00000 110 -10.9394 2.00000 111 -10.9080 2.00000 112 -10.7978 2.00000 113 -10.7423 2.00000 114 -10.7422 2.00000 115 -10.3126 2.00000 116 -10.2793 2.00000 117 -10.0528 2.00000 118 -9.9935 2.00000 119 -9.4979 2.00000 120 -9.4611 2.00000 121 -9.4349 2.00000 122 -9.4038 2.00000 123 -9.2940 2.00000 124 -9.2299 2.00000 125 -9.1235 2.00000 126 -9.1102 2.00000 127 -9.1010 2.00000 128 -9.0002 2.00000 129 -8.9507 2.00000 130 -8.9011 2.00000 131 -8.8858 2.00000 132 -8.8718 2.00000 133 -8.8337 2.00000 134 -8.8327 2.00000 135 -8.8159 2.00000 136 -8.7949 2.00000 137 -8.6061 2.00000 138 -8.5877 2.00000 139 -8.5445 2.00000 140 -8.4769 2.00000 141 -8.4101 2.00000 142 -8.3879 2.00000 143 -8.3075 2.00000 144 -8.2005 2.00000 145 -8.1558 2.00000 146 -8.1504 2.00000 147 -8.0574 2.00000 148 -8.0423 2.00000 149 -8.0080 2.00000 150 -7.9109 2.00000 151 -7.2347 2.00000 152 -7.2220 2.00000 153 -7.0974 2.00000 154 -7.0944 2.00000 155 -6.9562 2.00000 156 -6.9489 2.00000 157 -6.7932 2.00000 158 -6.7721 2.00000 159 -6.7308 2.00000 160 -6.7064 2.00000 161 -6.5082 2.00000 162 -6.4855 2.00000 163 -6.4271 2.00000 164 -6.4041 2.00000 165 -6.3670 2.00000 166 -6.3484 2.00000 167 -6.3040 2.00000 168 -6.2896 2.00000 169 -6.2308 2.00000 170 -6.1907 2.00000 171 -6.0793 2.00000 172 -6.0792 2.00000 173 -6.0123 2.00000 174 -5.9181 2.00000 175 -5.8804 2.00000 176 -5.8616 2.00000 177 -5.8449 2.00000 178 -5.8219 2.00000 179 -5.8075 2.00000 180 -5.7058 2.00000 181 -5.6854 2.00000 182 -5.6846 2.00000 183 -5.6692 2.00000 184 -5.6542 2.00000 185 -5.6463 2.00000 186 -5.6345 2.00000 187 -5.6101 2.00000 188 -5.6081 2.00000 189 -5.5782 2.00000 190 -5.5570 2.00000 191 -5.5475 2.00000 192 -5.5332 2.00000 193 -5.5274 2.00000 194 -5.5040 2.00000 195 -5.4834 2.00000 196 -5.4707 2.00000 197 -5.4691 2.00000 198 -5.4326 2.00000 199 -5.4319 2.00000 200 -5.4151 2.00000 201 -5.4075 2.00000 202 -5.3934 2.00000 203 -5.3912 2.00000 204 -5.3814 2.00000 205 -5.3665 2.00000 206 -5.3659 2.00000 207 -5.3608 2.00000 208 -5.3401 2.00000 209 -5.3110 2.00000 210 -5.3077 2.00000 211 -5.2794 2.00000 212 -5.2665 2.00000 213 -5.2604 2.00000 214 -5.2424 2.00000 215 -5.2157 2.00000 216 -5.2038 2.00000 217 -5.1859 2.00000 218 -5.1830 2.00000 219 -5.1654 2.00000 220 -5.1336 2.00000 221 -5.0231 2.00000 222 -4.9926 2.00000 223 -4.7698 2.00000 224 -4.7332 2.00000 225 -4.6221 2.00000 226 -4.6028 2.00000 227 -4.5603 2.00000 228 -4.5529 2.00000 229 -4.4971 2.00000 230 -4.4659 2.00000 231 -4.4438 2.00000 232 -4.4316 2.00000 233 -4.3866 2.00000 234 -4.3611 2.00000 235 -4.2945 2.00000 236 -4.2869 2.00000 237 -4.2403 2.00000 238 -4.1978 2.00000 239 -4.1829 2.00000 240 -4.1745 2.00000 241 -0.1073 0.00000 242 0.5429 0.00000 243 0.7126 0.00000 244 0.8459 0.00000 245 1.3039 0.00000 246 1.3817 0.00000 247 1.5971 0.00000 248 1.6459 0.00000 249 1.7223 0.00000 250 1.7925 0.00000 251 2.0360 0.00000 252 2.0896 0.00000 253 2.1477 0.00000 254 2.2388 0.00000 255 2.3155 0.00000 256 2.3221 0.00000 257 2.3707 0.00000 258 2.3918 0.00000 259 2.3995 0.00000 260 2.5492 0.00000 261 2.5517 0.00000 262 2.5769 0.00000 263 2.6363 0.00000 264 2.6391 0.00000 265 2.7241 0.00000 266 2.7326 0.00000 267 2.7874 0.00000 268 2.8546 0.00000 269 2.8664 0.00000 270 2.9535 0.00000 271 2.9801 0.00000 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----------------------------------------------------------------------------------------------- -.390E+02 0.785E-10 -.114E+03 0.195E-13 0.142E-13 0.276E-11 0.389E+02 0.000E+00 0.114E+03 0.148E-01 -.591E-11 0.811E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.06221 2.22800 4.06501 0.005756 0.003022 -0.001716 12.12171 7.32300 4.06501 0.005756 -0.003022 -0.001716 1.24733 7.01097 6.47363 0.015801 -0.001357 0.010594 9.30683 2.54003 6.47363 0.015801 0.001357 0.010594 1.41497 7.24607 10.71643 0.000518 -0.003667 0.002672 9.47447 2.30493 10.71643 0.000518 0.003667 0.002672 4.04112 2.35331 8.50670 -0.006358 0.023533 -0.029397 12.10062 7.19769 8.50670 -0.006358 -0.023533 -0.029397 6.80227 7.24419 5.15373 -0.003671 0.007745 0.002544 14.86177 2.30681 5.15373 -0.003671 -0.007745 0.002544 6.79989 7.25058 12.11419 -0.014192 0.005704 -0.001128 14.85939 2.30042 12.11419 -0.014192 -0.005704 -0.001128 11.91568 2.36786 8.41519 -0.001623 -0.003892 -0.006867 3.85618 7.18314 8.41519 -0.001623 0.003892 -0.006867 2.45717 9.20284 4.59452 0.004354 0.003154 0.001028 10.51667 0.34816 4.59452 0.004354 -0.003154 0.001028 2.84552 5.06364 12.27091 0.004932 -0.007876 -0.002549 10.90502 4.48736 12.27091 0.004932 0.007876 -0.002549 2.65906 4.79448 4.72790 0.001238 -0.004325 -0.012634 10.71856 4.75652 4.72790 0.001238 0.004325 -0.012634 2.48350 0.18227 12.28735 0.007145 0.001844 -0.004872 10.54300 9.36873 12.28735 0.007145 -0.001844 -0.004872 6.96559 2.82411 4.39228 0.002186 0.013246 -0.001640 15.02509 6.72689 4.39228 0.002186 -0.013246 -0.001640 6.68413 2.45018 12.02778 -0.007336 0.004332 0.000884 14.74363 7.10082 12.02778 -0.007336 -0.004332 0.000884 0.24909 9.38357 8.46282 -0.001478 -0.011182 -0.006722 8.30859 0.16743 8.46282 -0.001478 0.011182 -0.006722 0.19174 4.96803 8.67050 0.009931 -0.000550 -0.004614 8.25124 4.58297 8.67050 0.009931 0.000550 -0.004614 1.91673 2.41335 8.24241 -0.014397 -0.012914 0.014029 9.97623 7.13765 8.24241 -0.014397 0.012914 0.014029 6.10639 2.30748 8.28395 0.009443 -0.004577 0.011899 14.16589 7.24352 8.28395 0.009443 0.004577 0.011899 3.98311 4.12898 7.45713 -0.006144 -0.011010 0.003855 12.04261 5.42202 7.45713 -0.006144 0.011010 0.003855 3.84510 0.60818 9.54499 0.003295 0.003781 0.014271 11.90460 8.94282 9.54499 0.003295 -0.003781 0.014271 4.15482 1.12412 6.72044 0.001469 -0.007866 0.000902 12.21432 8.42688 6.72044 0.001469 0.007866 0.000902 4.32596 3.37225 10.23258 -0.009904 0.006469 0.003818 12.38546 6.17875 10.23258 -0.009904 -0.006469 0.003818 7.75889 6.03624 3.65812 -0.013814 -0.000062 0.011820 15.81839 3.51476 3.65812 -0.013814 0.000062 0.011820 7.56316 8.45921 13.71660 0.013109 -0.024735 0.015901 15.62266 1.09179 13.71660 0.013109 0.024735 0.015901 4.88968 7.01304 4.39724 0.006861 -0.000823 0.008647 12.94918 2.53796 4.39724 0.006861 0.000823 0.008647 4.80392 7.47608 12.69051 0.009307 0.008156 -0.003904 12.86342 2.07492 12.69051 0.009307 -0.008156 -0.003904 6.98703 9.03728 3.97617 -0.005399 -0.012489 0.000100 15.04653 0.51372 3.97617 -0.005399 0.012489 0.000100 6.65279 5.42146 13.14414 0.008090 0.024500 -0.012116 14.71229 4.12954 13.14414 0.008090 -0.024500 -0.012116 6.07276 8.46460 6.71937 -0.024774 0.005938 -0.004231 14.13226 1.08640 6.71937 -0.024774 -0.005938 -0.004231 6.28902 6.37452 10.32470 0.010935 0.010242 0.020439 14.34852 3.17648 10.32470 0.010935 -0.010242 0.020439 8.76083 7.60180 5.75014 0.018254 0.003304 0.013358 0.70133 1.94920 5.75014 0.018254 -0.003304 0.013358 8.81194 6.86456 11.67059 -0.002034 -0.009205 -0.011127 0.75244 2.68644 11.67059 -0.002034 0.009205 -0.011127 6.61224 5.48502 6.21717 0.010963 0.016908 -0.007817 14.67174 4.06598 6.21717 0.010963 -0.016908 -0.007817 6.70983 9.05392 11.08592 -0.007933 -0.013012 -0.000942 14.76933 0.49708 11.08592 -0.007933 0.013012 -0.000942 9.50752 6.31278 8.54094 -0.002793 0.018403 -0.016645 1.44802 3.23822 8.54094 -0.002793 -0.018403 -0.016645 9.49502 7.90701 8.64004 -0.000765 -0.014123 -0.003649 1.43552 1.64399 8.64004 -0.000765 0.014123 -0.003649 6.61597 3.11649 8.52323 -0.009871 0.000738 -0.005415 14.67547 6.43451 8.52323 -0.009871 -0.000738 -0.005415 6.70419 1.55585 8.51208 -0.008027 -0.000395 0.000059 14.76369 7.99515 8.51208 -0.008027 0.000395 0.000059 11.60456 5.24713 6.58475 0.007400 -0.010181 0.008606 3.54506 4.30387 6.58475 0.007400 0.010181 0.008606 11.56819 8.98970 10.48202 -0.005792 0.009239 -0.007570 3.50869 0.56130 10.48202 -0.005792 -0.009239 -0.007570 4.07169 5.00874 7.88949 -0.009437 -0.011086 -0.014349 12.13119 4.54226 7.88949 -0.009437 0.011086 -0.014349 3.85977 9.23692 9.20176 -0.005661 0.001656 -0.000759 11.91927 0.31408 9.20176 -0.005661 -0.001656 -0.000759 11.83065 5.60138 10.83101 -0.011402 -0.001831 -0.000917 3.77115 3.94962 10.83101 -0.011402 0.001831 -0.000917 11.50503 8.98827 6.31479 -0.005440 -0.003692 -0.005448 3.44553 0.56273 6.31479 -0.005440 0.003692 -0.005448 5.07380 3.05327 10.80914 0.008004 -0.009607 0.005538 13.13330 6.49773 10.80914 0.008004 0.009607 0.005538 4.94581 0.53445 6.71100 0.000152 0.012603 -0.005280 13.00531 9.01655 6.71100 0.000152 -0.012603 -0.005280 0.42793 0.81863 13.51346 -0.001766 0.002065 -0.016038 8.48743 8.73237 13.51346 -0.001766 -0.002065 -0.016038 0.59094 3.74251 4.01520 0.018622 0.003423 0.001838 8.65044 5.80849 4.01520 0.018622 -0.003423 0.001838 7.35939 5.15328 3.49511 0.002953 0.013643 -0.002322 15.41889 4.39772 3.49511 0.002953 -0.013643 -0.002322 7.08940 9.29398 13.88231 -0.017001 0.025377 0.000844 15.14890 0.25702 13.88231 -0.017001 -0.025377 0.000844 12.35772 3.32428 4.52478 0.001978 -0.000444 0.000468 4.29822 6.22672 4.52478 0.001978 0.000444 0.000468 12.29001 1.27486 12.63511 0.001765 0.009245 0.000673 4.23051 8.27614 12.63511 0.001765 -0.009245 0.000673 4.18963 6.69854 12.58775 -0.012623 0.003737 -0.000815 12.24913 2.85246 12.58775 -0.012623 -0.003737 -0.000815 4.26535 7.77186 4.33160 0.008195 0.007192 0.002833 12.32485 1.77914 4.33160 0.008195 -0.007192 0.002833 5.84148 5.33533 13.67394 -0.021410 0.002285 0.011432 13.90098 4.21567 13.67394 -0.021410 -0.002285 0.011432 7.56626 8.97254 3.19739 0.004401 0.013690 0.011682 15.62576 0.57846 3.19739 0.004401 -0.013690 0.011682 6.77453 4.52411 12.73739 0.009618 -0.021595 -0.012446 14.83403 5.02689 12.73739 0.009618 0.021595 -0.012446 7.06006 0.42617 4.27252 0.005995 0.008726 -0.001629 15.11956 9.12483 4.27252 0.005995 -0.008726 -0.001629 5.46751 6.53533 9.81114 -0.015092 0.002909 -0.008343 13.52701 3.01567 9.81114 -0.015092 -0.002909 -0.008343 5.39783 7.99771 7.29687 0.014689 -0.002621 -0.002238 13.45733 1.55329 7.29687 0.014689 0.002621 -0.002238 6.85256 5.73938 9.82808 0.006332 -0.014677 -0.007367 14.91206 3.81162 9.82808 0.006332 0.014677 -0.007367 6.79714 8.79416 7.32158 0.009222 -0.003364 0.014308 14.85664 0.75684 7.32158 0.009222 0.003364 0.014308 9.32637 6.06260 11.93901 0.006379 -0.003305 0.006314 1.26687 3.48840 11.93901 0.006379 0.003305 0.006314 9.22204 8.41650 5.42430 0.004153 0.004721 -0.000167 1.16254 1.13450 5.42430 0.004153 -0.004721 -0.000167 9.19725 7.35822 6.60623 -0.010595 -0.003218 0.022899 1.13775 2.19278 6.60623 -0.010595 0.003218 0.022899 9.43914 7.62542 11.79834 0.005719 0.006317 0.004058 1.37964 1.92558 11.79834 0.005719 -0.006317 0.004058 7.09835 5.27799 7.05835 -0.003738 -0.013420 -0.007808 15.15785 4.27301 7.05835 -0.003738 0.013420 -0.007808 7.17913 9.14105 10.22694 -0.002330 0.008810 0.000112 15.23863 0.40995 10.22694 -0.002330 -0.008810 0.000112 6.60754 4.63450 5.71143 0.000459 -0.006707 0.014170 14.66704 4.91650 5.71143 0.000459 0.006707 0.014170 6.65096 0.42622 11.45181 0.003176 0.001823 -0.011111 14.71046 9.12478 11.45181 0.003176 -0.001823 -0.011111 ----------------------------------------------------------------------------------- total drift: -0.021408 0.000000 0.057453 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2802605002 eV energy without entropy= -648.2802605002 energy(sigma->0) = -648.28026050 d Force = 0.6303466E-03[ 0.417E-03, 0.843E-03] d Energy = 0.6527579E-03-0.224E-04 d Force =-0.2522536E+01[-0.252E+01,-0.252E+01] d Ewald =-0.2522536E+01-0.152E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1209422E-02 (-0.6993947E-01) number of electron 480.0000007 magnetization augmentation part 17.4937145 magnetization free energy = -0.640605357667E+03 energy without entropy= -0.640605357667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1465118E-02 (-0.1654552E-02) number of electron 480.0000007 magnetization augmentation part 17.4934252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8310 0.8310 free energy = -0.640606822785E+03 energy without entropy= -0.640606822785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8006697E-04 (-0.2973285E-04) number of electron 480.0000007 magnetization augmentation part 17.4933154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 1.1010 1.6903 free energy = -0.640606742718E+03 energy without entropy= -0.640606742718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2833143E-04 (-0.2312812E-04) number of electron 480.0000007 magnetization augmentation part 17.4936994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 2.1872 1.0029 0.8692 free energy = -0.640606714387E+03 energy without entropy= -0.640606714387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5674032E-05 (-0.4537828E-05) number of electron 480.0000007 magnetization augmentation part 17.4936994 magnetization free energy = -0.640606720061E+03 energy without entropy= -0.640606720061E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0790 2 -40.0790 3 -39.5626 4 -39.5626 5 -39.0346 6 -39.0346 7 -43.0068 8 -43.0068 9 -43.6456 10 -43.6456 11 -42.7445 12 -42.7445 13 -97.7009 14 -97.7009 15 -97.7534 16 -97.7534 17 -96.5672 18 -96.5672 19 -97.5571 20 -97.5571 21 -96.8504 22 -96.8504 23 -97.4204 24 -97.4204 25 -96.6747 26 -96.6747 27 -97.8919 28 -97.8919 29 -97.8122 30 -97.8122 31 -79.7001 32 -79.7001 33 -79.1890 34 -79.1890 35 -79.0804 36 -79.0804 37 -78.8973 38 -78.8973 39 -79.6474 40 -79.6474 41 -78.4089 42 -78.4089 43 -79.7033 44 -79.7033 45 -79.1741 46 -79.1741 47 -79.5178 48 -79.5178 49 -78.7135 50 -78.7135 51 -80.1543 52 -80.1543 53 -78.8859 54 -78.8859 55 -79.7658 56 -79.7658 57 -78.8475 58 -78.8475 59 -79.4829 60 -79.4829 61 -78.6707 62 -78.6707 63 -79.3828 64 -79.3828 65 -78.6451 66 -78.6451 67 -42.8834 68 -42.8834 69 -42.9737 70 -42.9737 71 -42.7381 72 -42.7381 73 -42.7283 74 -42.7283 75 -42.4774 76 -42.4774 77 -42.0414 78 -42.0414 79 -42.6328 80 -42.6328 81 -42.5002 82 -42.5002 83 -41.5459 84 -41.5459 85 -43.0689 86 -43.0689 87 -41.6556 88 -41.6556 89 -43.1902 90 -43.1902 91 -42.6263 92 -42.6263 93 -43.1064 94 -43.1064 95 -43.2983 96 -43.2983 97 -43.0682 98 -43.0682 99 -42.7927 100 -42.7927 101 -42.2025 102 -42.2025 103 -41.9491 104 -41.9491 105 -43.0399 106 -43.0399 107 -42.8370 108 -42.8370 109 -44.0461 110 -44.0461 111 -42.0880 112 -42.0880 113 -43.4698 114 -43.4698 115 -42.4478 116 -42.4478 117 -42.8193 118 -42.8193 119 -42.4024 120 -42.4024 121 -42.9613 122 -42.9613 123 -42.0301 124 -42.0301 125 -42.9048 126 -42.9048 127 -42.8696 128 -42.8696 129 -41.9923 130 -41.9923 131 -42.7398 132 -42.7398 133 -42.3347 134 -42.3347 135 -42.8590 136 -42.8590 137 -41.9307 138 -41.9307 E-fermi : -3.8344 XC(G=0): -3.6568 alpha+bet : -2.6498 Fermi energy: -3.8343982157 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7991 2.00000 2 -32.7991 2.00000 3 -32.2793 2.00000 4 -32.2793 2.00000 5 -31.7538 2.00000 6 -31.7538 2.00000 7 -24.7887 2.00000 8 -24.7881 2.00000 9 -24.4687 2.00000 10 -24.4353 2.00000 11 -24.4177 2.00000 12 -24.3799 2.00000 13 -24.3323 2.00000 14 -24.3234 2.00000 15 -24.1854 2.00000 16 -24.1729 2.00000 17 -24.0911 2.00000 18 -24.0893 2.00000 19 -23.9791 2.00000 20 -23.9693 2.00000 21 -23.9591 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----------------------------------------------------------------------------------------------- -.389E+02 0.329E-10 -.114E+03 -.240E-12 -.114E-12 -.684E-11 0.388E+02 0.000E+00 0.114E+03 0.166E-01 -.151E-11 0.974E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.06326 2.22792 4.06345 0.006583 0.003697 -0.000441 12.12276 7.32308 4.06345 0.006583 -0.003697 -0.000441 1.24915 7.01069 6.47392 0.014711 -0.000964 0.008627 9.30865 2.54031 6.47392 0.014711 0.000964 0.008627 1.41477 7.24544 10.71706 -0.000076 -0.003847 0.004270 9.47427 2.30556 10.71706 -0.000076 0.003847 0.004270 4.03951 2.35369 8.50647 -0.001479 0.020980 -0.026344 12.09901 7.19731 8.50647 -0.001479 -0.020980 -0.026344 6.80234 7.24509 5.15572 0.004268 0.012893 -0.007050 14.86184 2.30591 5.15572 0.004268 -0.012893 -0.007050 6.80024 7.25072 12.11390 -0.016820 0.000821 -0.002081 14.85974 2.30028 12.11390 -0.016820 -0.000821 -0.002081 11.91521 2.36885 8.41543 0.000466 -0.004186 -0.009345 3.85571 7.18215 8.41543 0.000466 0.004186 -0.009345 2.45799 9.20241 4.59394 0.004929 0.003551 0.001120 10.51749 0.34859 4.59394 0.004929 -0.003551 0.001120 2.84600 5.06316 12.27151 0.001711 -0.006529 -0.000646 10.90550 4.48784 12.27151 0.001711 0.006529 -0.000646 2.65927 4.79423 4.72662 0.003658 -0.002700 -0.014702 10.71877 4.75677 4.72662 0.003658 0.002700 -0.014702 2.48408 0.18236 12.28741 0.005916 0.001815 -0.006347 10.54358 9.36864 12.28741 0.005916 -0.001815 -0.006347 6.96715 2.82414 4.39346 0.000757 0.015197 -0.000842 15.02665 6.72686 4.39346 0.000757 -0.015197 -0.000842 6.68283 2.45043 12.02734 -0.005738 0.001015 -0.001942 14.74233 7.10057 12.02734 -0.005738 -0.001015 -0.001942 0.24935 9.38223 8.46309 -0.000232 -0.009846 -0.004390 8.30885 0.16877 8.46309 -0.000232 0.009846 -0.004390 0.19224 4.96889 8.67099 0.010716 -0.001902 -0.004713 8.25174 4.58211 8.67099 0.010716 0.001902 -0.004713 1.91636 2.41320 8.24353 -0.058116 -0.018305 0.041952 9.97586 7.13780 8.24353 -0.058116 0.018305 0.041952 6.10503 2.30806 8.28350 0.027247 -0.000309 0.020174 14.16453 7.24294 8.28350 0.027247 0.000309 0.020174 3.98114 4.12840 7.45641 -0.009694 0.005537 -0.002878 12.04064 5.42260 7.45641 -0.009694 -0.005537 -0.002878 3.84460 0.60770 9.54408 -0.004107 0.004332 0.027092 11.90410 8.94330 9.54408 -0.004107 -0.004332 0.027092 4.15468 1.12527 6.71943 0.002280 -0.014586 -0.003370 12.21418 8.42573 6.71943 0.002280 0.014586 -0.003370 4.32457 3.37281 10.23287 -0.012417 0.001094 -0.009909 12.38407 6.17819 10.23287 -0.012417 -0.001094 -0.009909 7.75945 6.03773 3.65970 -0.015103 0.016277 0.008768 15.81895 3.51327 3.65970 -0.015103 -0.016277 0.008768 7.56298 8.46016 13.71714 0.055531 -0.087224 -0.006191 15.62248 1.09084 13.71714 0.055531 0.087224 -0.006191 4.89047 7.01376 4.39688 0.016090 -0.018220 0.013334 12.94997 2.53724 4.39688 0.016090 0.018220 0.013334 4.80413 7.47573 12.69015 0.012679 0.019346 -0.003079 12.86363 2.07527 12.69015 0.012679 -0.019346 -0.003079 6.98812 9.03877 3.97738 -0.006569 -0.030234 -0.001105 15.04762 0.51223 3.97738 -0.006569 0.030234 -0.001105 6.65131 5.42024 13.14348 0.058663 0.082357 -0.032978 14.71081 4.13076 13.14348 0.058663 -0.082357 -0.032978 6.07307 8.46642 6.72076 -0.032419 -0.009594 0.005418 14.13257 1.08458 6.72076 -0.032419 0.009594 0.005418 6.28921 6.37435 10.32343 0.040755 0.027542 0.073793 14.34871 3.17665 10.32343 0.040755 -0.027542 0.073793 8.76299 7.60115 5.75028 0.020794 0.007740 0.024089 0.70349 1.94985 5.75028 0.020794 -0.007740 0.024089 8.81272 6.86479 11.67003 -0.016276 -0.016002 -0.012487 0.75322 2.68621 11.67003 -0.016276 0.016002 -0.012487 6.61351 5.48600 6.21752 0.003746 0.025143 -0.003809 14.67301 4.06500 6.21752 0.003746 -0.025143 -0.003809 6.70877 9.05380 11.08517 -0.004416 -0.022923 -0.007485 14.76827 0.49720 11.08517 -0.004416 0.022923 -0.007485 9.50601 6.31282 8.54253 0.013967 0.037592 -0.027065 1.44651 3.23818 8.54253 0.013967 -0.037592 -0.027065 9.49398 7.90752 8.64196 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0.000918 5.84091 5.33544 13.67248 -0.072611 -0.009245 0.043398 13.90041 4.21556 13.67248 -0.072611 0.009245 0.043398 7.56762 8.97334 3.19894 0.005965 0.011630 0.009518 15.62712 0.57766 3.19894 0.005965 -0.011630 0.009518 6.77341 4.52452 12.73612 0.010063 -0.064080 -0.025892 14.83291 5.02648 12.73612 0.010063 0.064080 -0.025892 7.06209 0.42731 4.27326 0.005393 0.026764 0.005736 15.12159 9.12369 4.27326 0.005393 -0.026764 0.005736 5.46843 6.53460 9.81085 -0.058028 0.008947 -0.036633 13.52793 3.01640 9.81085 -0.058028 -0.008947 -0.036633 5.39903 7.99761 7.29834 0.019940 0.007171 -0.009493 13.45853 1.55339 7.29834 0.019940 -0.007171 -0.009493 6.85289 5.73935 9.82836 0.021862 -0.036750 -0.026616 14.91239 3.81165 9.82836 0.021862 0.036750 -0.026616 6.79817 8.79453 7.32292 0.008463 0.001125 0.014708 14.85767 0.75647 7.32292 0.008463 -0.001125 0.014708 9.32650 6.06266 11.93921 0.009277 -0.001138 0.005935 1.26700 3.48834 11.93921 0.009277 0.001138 0.005935 9.22371 8.41671 5.42515 0.000354 -0.005482 0.005342 1.16421 1.13429 5.42515 0.000354 0.005482 0.005342 9.19729 7.35826 6.60811 -0.011553 0.003293 0.007405 1.13779 2.19274 6.60811 -0.011553 -0.003293 0.007405 9.43935 7.62569 11.79827 0.015093 0.011880 0.005691 1.37985 1.92531 11.79827 0.015093 -0.011880 0.005691 7.09821 5.27901 7.05914 0.002734 -0.015052 0.001921 15.15771 4.27199 7.05914 0.002734 0.015052 0.001921 7.17880 9.14199 10.22666 -0.002516 0.004663 -0.001100 15.23830 0.40901 10.22666 -0.002516 -0.004663 -0.001100 6.60826 4.63523 5.71279 0.000802 -0.015640 0.004602 14.66776 4.91577 5.71279 0.000802 0.015640 0.004602 6.64977 0.42571 11.45098 -0.000343 0.016277 -0.002026 14.70927 9.12529 11.45098 -0.000343 -0.016277 -0.002026 ----------------------------------------------------------------------------------- total drift: -0.011384 0.000000 0.047784 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2804972855 eV energy without entropy= -648.2804972855 energy(sigma->0) = -648.28049729 d Force = 0.1763767E-03[-0.482E-03, 0.835E-03] d Energy = 0.2367853E-03-0.604E-04 d Force =-0.5040214E+01[-0.504E+01,-0.504E+01] d Ewald =-0.5040212E+01-0.107E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.6434301E-04 (-0.9357541E-02) number of electron 480.0000006 magnetization augmentation part 17.4930117 magnetization free energy = -0.640606650044E+03 energy without entropy= -0.640606650044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1916689E-03 (-0.2159259E-03) number of electron 480.0000006 magnetization augmentation part 17.4930741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7894 0.7894 free energy = -0.640606841713E+03 energy without entropy= -0.640606841713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1106696E-04 (-0.3900413E-05) number of electron 480.0000006 magnetization augmentation part 17.4931034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3547 1.1365 1.5729 free energy = -0.640606830646E+03 energy without entropy= -0.640606830646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.2323359E-05 (-0.3033848E-05) number of electron 480.0000006 magnetization augmentation part 17.4931034 magnetization free energy = -0.640606828323E+03 energy without entropy= -0.640606828323E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0783 2 -40.0783 3 -39.5629 4 -39.5629 5 -39.0348 6 -39.0348 7 -43.0070 8 -43.0070 9 -43.6451 10 -43.6451 11 -42.7433 12 -42.7433 13 -97.7012 14 -97.7012 15 -97.7533 16 -97.7533 17 -96.5675 18 -96.5675 19 -97.5574 20 -97.5574 21 -96.8501 22 -96.8501 23 -97.4211 24 -97.4211 25 -96.6757 26 -96.6757 27 -97.8914 28 -97.8914 29 -97.8125 30 -97.8125 31 -79.7004 32 -79.7004 33 -79.1907 34 -79.1907 35 -79.0798 36 -79.0798 37 -78.8976 38 -78.8976 39 -79.6493 40 -79.6493 41 -78.4099 42 -78.4099 43 -79.7045 44 -79.7045 45 -79.1728 46 -79.1728 47 -79.5179 48 -79.5179 49 -78.7136 50 -78.7136 51 -80.1540 52 -80.1540 53 -78.8836 54 -78.8836 55 -79.7638 56 -79.7638 57 -78.8459 58 -78.8459 59 -79.4826 60 -79.4826 61 -78.6694 62 -78.6694 63 -79.3818 64 -79.3818 65 -78.6450 66 -78.6450 67 -42.8866 68 -42.8866 69 -42.9775 70 -42.9775 71 -42.7403 72 -42.7403 73 -42.7301 74 -42.7301 75 -42.4776 76 -42.4776 77 -42.0440 78 -42.0440 79 -42.6323 80 -42.6323 81 -42.5011 82 -42.5011 83 -41.5469 84 -41.5469 85 -43.0701 86 -43.0701 87 -41.6555 88 -41.6555 89 -43.1914 90 -43.1914 91 -42.6268 92 -42.6268 93 -43.1067 94 -43.1067 95 -43.2965 96 -43.2965 97 -43.0616 98 -43.0616 99 -42.7921 100 -42.7921 101 -42.2025 102 -42.2025 103 -41.9479 104 -41.9479 105 -43.0381 106 -43.0381 107 -42.8308 108 -42.8308 109 -44.0459 110 -44.0459 111 -42.0832 112 -42.0832 113 -43.4691 114 -43.4691 115 -42.4422 116 -42.4422 117 -42.8196 118 -42.8196 119 -42.3984 120 -42.3984 121 -42.9614 122 -42.9614 123 -42.0300 124 -42.0300 125 -42.9061 126 -42.9061 127 -42.8721 128 -42.8721 129 -41.9911 130 -41.9911 131 -42.7376 132 -42.7376 133 -42.3346 134 -42.3346 135 -42.8569 136 -42.8569 137 -41.9288 138 -41.9288 E-fermi : -3.8329 XC(G=0): -3.6552 alpha+bet : -2.6498 Fermi energy: -3.8329233339 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7985 2.00000 2 -32.7985 2.00000 3 -32.2795 2.00000 4 -32.2795 2.00000 5 -31.7540 2.00000 6 -31.7540 2.00000 7 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0.859E+01 -.690E+02 -.118E+03 -.917E+01 0.760E+02 0.121E+03 0.575E+00 -.699E+01 -.287E+01 -.198E-03 0.280E-03 -.267E-04 0.859E+01 0.690E+02 -.118E+03 -.917E+01 -.760E+02 0.121E+03 0.575E+00 0.699E+01 -.287E+01 -.198E-03 -.280E-03 -.267E-04 ----------------------------------------------------------------------------------------------- -.389E+02 0.659E-10 -.114E+03 -.535E-12 0.284E-13 -.250E-11 0.389E+02 0.000E+00 0.114E+03 -.899E-02 0.381E-12 -.756E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.06287 2.22795 4.06402 0.006621 0.003622 -0.000997 12.12237 7.32305 4.06402 0.006621 -0.003622 -0.000997 1.24848 7.01079 6.47381 0.015075 -0.001167 0.009197 9.30798 2.54021 6.47381 0.015075 0.001167 0.009197 1.41484 7.24567 10.71683 0.000061 -0.004029 0.003882 9.47434 2.30533 10.71683 0.000061 0.004029 0.003882 4.04010 2.35355 8.50655 -0.003461 0.022089 -0.027792 12.09960 7.19745 8.50655 -0.003461 -0.022089 -0.027792 6.80231 7.24476 5.15499 0.001519 0.011053 -0.004011 14.86181 2.30624 5.15499 0.001519 -0.011053 -0.004011 6.80011 7.25067 12.11401 -0.016162 0.002567 -0.001628 14.85961 2.30033 12.11401 -0.016162 -0.002567 -0.001628 11.91539 2.36849 8.41534 -0.000080 -0.003393 -0.008231 3.85589 7.18251 8.41534 -0.000080 0.003393 -0.008231 2.45769 9.20257 4.59415 0.005299 0.002691 0.000550 10.51719 0.34843 4.59415 0.005299 -0.002691 0.000550 2.84582 5.06334 12.27129 0.002804 -0.007273 -0.000477 10.90532 4.48766 12.27129 0.002804 0.007273 -0.000477 2.65919 4.79432 4.72709 0.002617 -0.003238 -0.013678 10.71869 4.75668 4.72709 0.002617 0.003238 -0.013678 2.48387 0.18233 12.28738 0.006540 0.001870 -0.005944 10.54337 9.36867 12.28738 0.006540 -0.001870 -0.005944 6.96658 2.82413 4.39303 0.002395 0.014756 -0.000351 15.02608 6.72687 4.39303 0.002395 -0.014756 -0.000351 6.68331 2.45034 12.02750 -0.007291 0.002380 -0.001529 14.74281 7.10066 12.02750 -0.007291 -0.002380 -0.001529 0.24925 9.38272 8.46299 -0.000891 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13.71694 0.039779 0.063650 0.002820 4.89018 7.01349 4.39701 0.013369 -0.010508 0.011167 12.94968 2.53751 4.39701 0.013369 0.010508 0.011167 4.80406 7.47585 12.69028 0.011424 0.015194 -0.003674 12.86356 2.07515 12.69028 0.011424 -0.015194 -0.003674 6.98772 9.03823 3.97694 -0.005233 -0.022297 0.001132 15.04722 0.51277 3.97694 -0.005233 0.022297 0.001132 6.65185 5.42068 13.14372 0.038998 0.060372 -0.027240 14.71135 4.13032 13.14372 0.038998 -0.060372 -0.027240 6.07296 8.46575 6.72025 -0.029241 -0.001326 0.003338 14.13246 1.08525 6.72025 -0.029241 0.001326 0.003338 6.28914 6.37441 10.32390 0.030313 0.021490 0.052961 14.34864 3.17659 10.32390 0.030313 -0.021490 0.052961 8.76220 7.60139 5.75023 0.022279 0.004234 0.019976 0.70270 1.94961 5.75023 0.022279 -0.004234 0.019976 8.81244 6.86471 11.67024 -0.009705 -0.012778 -0.013570 0.75294 2.68629 11.67024 -0.009705 0.012778 -0.013570 6.61304 5.48564 6.21739 0.008664 0.022833 -0.004615 14.67254 4.06536 6.21739 0.008664 -0.022833 -0.004615 6.70916 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6.79779 8.79440 7.32243 0.008472 -0.000378 0.014635 14.85729 0.75660 7.32243 0.008472 0.000378 0.014635 9.32645 6.06264 11.93913 0.008520 -0.002257 0.006202 1.26695 3.48836 11.93913 0.008520 0.002257 0.006202 9.22310 8.41663 5.42484 0.002305 -0.001324 0.003233 1.16360 1.13437 5.42484 0.002305 0.001324 0.003233 9.19728 7.35824 6.60742 -0.010701 0.000620 0.013244 1.13778 2.19276 6.60742 -0.010701 -0.000620 0.013244 9.43927 7.62559 11.79830 0.011886 0.009915 0.005051 1.37977 1.92541 11.79830 0.011886 -0.009915 0.005051 7.09826 5.27864 7.05885 0.000244 -0.014239 -0.001978 15.15776 4.27236 7.05885 0.000244 0.014239 -0.001978 7.17892 9.14165 10.22676 -0.002806 0.006320 -0.000638 15.23842 0.40935 10.22676 -0.002806 -0.006320 -0.000638 6.60800 4.63496 5.71229 0.000846 -0.012281 0.008017 14.66750 4.91604 5.71229 0.000846 0.012281 0.008017 6.65020 0.42589 11.45128 0.000675 0.011142 -0.005408 14.70970 9.12511 11.45128 0.000675 -0.011142 -0.005408 ----------------------------------------------------------------------------------- total drift: -0.007530 0.000000 0.045642 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2805768145 eV energy without entropy= -648.2805768145 energy(sigma->0) = -648.28057681 d Force = 0.6234607E-04[-0.518E-04, 0.176E-03] d Energy = 0.7952905E-04-0.172E-04 d Force = 0.1844309E+01[ 0.184E+01, 0.184E+01] d Ewald = 0.1844308E+01 0.112E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2358582E-03 (-0.1400856E-02) number of electron 480.0000007 magnetization augmentation part 17.4926757 magnetization free energy = -0.640607066504E+03 energy without entropy= -0.640607066504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3027591E-04 (-0.3244058E-04) number of electron 480.0000007 magnetization augmentation part 17.4926856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7400 0.7400 free energy = -0.640607096780E+03 energy without entropy= -0.640607096780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.1517081E-05 (-0.2492594E-06) number of electron 480.0000007 magnetization augmentation part 17.4926856 magnetization free energy = -0.640607095263E+03 energy without entropy= -0.640607095263E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0784 2 -40.0784 3 -39.5629 4 -39.5629 5 -39.0348 6 -39.0348 7 -43.0072 8 -43.0072 9 -43.6450 10 -43.6450 11 -42.7431 12 -42.7431 13 -97.7012 14 -97.7012 15 -97.7534 16 -97.7534 17 -96.5677 18 -96.5677 19 -97.5574 20 -97.5574 21 -96.8501 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----------------------------------------------------------------------------------------------- -.388E+02 0.666E-10 -.114E+03 0.711E-13 -.711E-13 0.853E-13 0.388E+02 0.000E+00 0.114E+03 -.282E-01 -.345E-11 -.453E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.06303 2.22795 4.06380 0.006923 0.003564 -0.001198 12.12253 7.32305 4.06380 0.006923 -0.003564 -0.001198 1.24877 7.01075 6.47387 0.015157 -0.001119 0.008982 9.30827 2.54025 6.47387 0.015157 0.001119 0.008982 1.41482 7.24557 10.71693 0.000068 -0.004118 0.003825 9.47432 2.30543 10.71693 0.000068 0.004118 0.003825 4.03987 2.35365 8.50645 -0.002616 0.020864 -0.026686 12.09937 7.19735 8.50645 -0.002616 -0.020864 -0.026686 6.80233 7.24491 5.15526 0.002651 0.011434 -0.005059 14.86183 2.30609 5.15526 0.002651 -0.011434 -0.005059 6.80012 7.25069 12.11396 -0.015742 0.002129 -0.001669 14.85962 2.30031 12.11396 -0.015742 -0.002129 -0.001669 11.91532 2.36862 8.41536 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0.002235 -0.002028 0.003993 1.16384 1.13434 5.42496 0.002235 0.002028 0.003993 9.19726 7.35825 6.60771 -0.010109 0.001587 0.012492 1.13776 2.19275 6.60771 -0.010109 -0.001587 0.012492 9.43933 7.62565 11.79830 0.011105 0.008536 0.004922 1.37983 1.92535 11.79830 0.011105 -0.008536 0.004922 7.09825 5.27874 7.05895 0.000848 -0.013959 -0.000887 15.15775 4.27226 7.05895 0.000848 0.013959 -0.000887 7.17887 9.14179 10.22672 -0.002558 0.005269 -0.000777 15.23837 0.40921 10.22672 -0.002558 -0.005269 -0.000777 6.60810 4.63503 5.71249 0.000531 -0.011495 0.007357 14.66760 4.91597 5.71249 0.000531 0.011495 0.007357 6.65004 0.42585 11.45116 0.000423 0.010404 -0.004835 14.70954 9.12515 11.45116 0.000423 -0.010404 -0.004835 ----------------------------------------------------------------------------------- total drift: -0.011705 0.000000 0.049679 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2808380363 eV energy without entropy= -648.2808380363 energy(sigma->0) = -648.28083804 d Force = 0.2660782E-03[ 0.253E-03, 0.279E-03] d Energy = 0.2612218E-03 0.486E-05 d Force =-0.7662559E+00[-0.766E+00,-0.766E+00] d Ewald =-0.7662559E+00 0.369E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000261 1 .order -0.000266 -0.000279 -0.000253 (g-gl).g = 0.526E-02 g.g = 0.528E-02 gl.gl = 0.202E-02 g(Force) = 0.528E-02 g(Stress)= 0.000E+00 ortho = 0.151E-03 gamma = 2.60397 trial = 0.04918 opt step = 0.19670 (harmonic = 0.52270) maximal distance =0.00139592 next E = -648.282061 (d E = -0.00148) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.4481626E-03 (-0.1248610E-01) number of electron 480.0000007 magnetization augmentation part 17.4919751 magnetization free energy = -0.640607544943E+03 energy without entropy= -0.640607544943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2568602E-03 (-0.2832822E-03) number of electron 480.0000007 magnetization augmentation part 17.4918400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8246 0.8246 free energy = -0.640607801803E+03 energy without entropy= -0.640607801803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1152153E-04 (-0.3955687E-05) number of electron 480.0000007 magnetization augmentation part 17.4919600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5549 1.0361 2.0737 free energy = -0.640607790281E+03 energy without entropy= -0.640607790281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1723023E-05 (-0.4922806E-05) number of electron 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0.001 -0.000 0.000 0.002 0.002 -0.000 0.002 0.001 0.009 -0.112 0.001 -0.008 0.099 0.002 -0.000 -0.001 0.002 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1228204 Edisp (eV): -7.67373 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 95545.80913 96446.90078************ -0.00000 0.00000 158.97475 Hartree103046.04387103255.09377-95965.72880 -0.00000 -0.00000 97.72418 E(xc) -2037.93916 -2033.33654 -2041.60018 0.00000 0.00000 0.55247 Local ************************196455.85454 0.00000 -0.00000 -247.82823 n-local 79.70799 82.87133 76.86597 -0.00000 0.00000 -0.39358 augment -43.33407 -55.94036 -34.24017 0.00000 -0.00000 -0.39834 Kinetic 8298.65719 8088.34619 8464.26758 0.00000 -0.00000 -9.45516 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.57686 -8.82059 -8.19785 -0.00000 0.00000 0.09853 ------------------------------------------------------------------------------------- Total -10.12892 -13.47693 -2.72712 0.00000 0.00000 -0.72537 in kB -4.05428 -5.39438 -1.09158 0.00000 0.00000 -0.29034 external pressure = -3.51 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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4.27194 7.05926 0.003161 0.013021 0.002624 7.17871 9.14222 10.22660 -0.002196 0.002391 -0.001589 15.23821 0.40878 10.22660 -0.002196 -0.002391 -0.001589 6.60840 4.63524 5.71311 0.000405 -0.008643 0.005608 14.66790 4.91576 5.71311 0.000405 0.008643 0.005608 6.64956 0.42572 11.45077 -0.000823 0.008549 -0.003377 14.70906 9.12528 11.45077 -0.000823 -0.008549 -0.003377 ----------------------------------------------------------------------------------- total drift: -0.024053 0.000000 0.047206 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2815144089 eV energy without entropy= -648.2815144089 energy(sigma->0) = -648.28151441 d Force = 0.6542824E-03[ 0.550E-03, 0.759E-03] d Energy = 0.6763726E-03-0.221E-04 d Force =-0.2297453E+01[-0.230E+01,-0.230E+01] d Ewald =-0.2297451E+01-0.137E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.8950361E-04 (-0.5053823E-01) number of electron 480.0000009 magnetization augmentation part 17.4904588 magnetization free energy = -0.640607700778E+03 energy without entropy= -0.640607700778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1075830E-02 (-0.1179170E-02) number of electron 480.0000009 magnetization augmentation part 17.4901964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8214 0.8214 free energy = -0.640608776608E+03 energy without entropy= -0.640608776608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4969927E-04 (-0.1642760E-04) number of electron 480.0000009 magnetization augmentation part 17.4904213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5507 1.0356 2.0659 free energy = -0.640608726908E+03 energy without entropy= -0.640608726908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1229500E-04 (-0.2136058E-04) number of electron 480.0000008 magnetization augmentation part 17.4906064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3354 2.1882 1.0251 0.7929 free energy = -0.640608714613E+03 energy without entropy= -0.640608714613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2236535E-05 (-0.3632731E-05) number of electron 480.0000008 magnetization augmentation part 17.4906064 magnetization free energy = -0.640608716850E+03 energy without entropy= -0.640608716850E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0794 2 -40.0794 3 -39.5619 4 -39.5619 5 -39.0363 6 -39.0363 7 -43.0092 8 -43.0092 9 -43.6466 10 -43.6466 11 -42.7439 12 -42.7439 13 -97.7023 14 -97.7023 15 -97.7541 16 -97.7541 17 -96.5690 18 -96.5690 19 -97.5566 20 -97.5566 21 -96.8511 22 -96.8511 23 -97.4194 24 -97.4194 25 -96.6776 26 -96.6776 27 -97.8933 28 -97.8933 29 -97.8129 30 -97.8129 31 -79.7055 32 -79.7055 33 -79.1902 34 -79.1902 35 -79.0867 36 -79.0867 37 -78.8954 38 -78.8954 39 -79.6468 40 -79.6468 41 -78.4050 42 -78.4050 43 -79.7002 44 -79.7002 45 -79.1735 46 -79.1735 47 -79.5185 48 -79.5185 49 -78.7145 50 -78.7145 51 -80.1516 52 -80.1516 53 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4.27130 7.05988 0.007594 0.010927 0.009650 7.17840 9.14309 10.22636 -0.002141 -0.003480 -0.003001 15.23790 0.40791 10.22636 -0.002141 0.003480 -0.003001 6.60901 4.63566 5.71433 -0.000051 -0.002980 0.001929 14.66851 4.91534 5.71433 -0.000051 0.002980 0.001929 6.64859 0.42546 11.45001 -0.003825 0.004788 -0.000408 14.70809 9.12554 11.45001 -0.003825 -0.004788 -0.000408 ----------------------------------------------------------------------------------- total drift: -0.015430 -0.000000 0.040524 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2824099099 eV energy without entropy= -648.2824099099 energy(sigma->0) = -648.28240991 d Force = 0.8423866E-03[ 0.585E-03, 0.110E-02] d Energy = 0.8955010E-03-0.531E-04 d Force =-0.4588990E+01[-0.459E+01,-0.459E+01] d Ewald =-0.4588990E+01 0.193E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4053873E-02 (-0.2017539E+00) number of electron 480.0000011 magnetization augmentation part 17.4873912 magnetization free energy = -0.640604660741E+03 energy without entropy= -0.640604660741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4321683E-02 (-0.4703383E-02) number of electron 480.0000011 magnetization augmentation part 17.4869544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8114 0.8114 free energy = -0.640608982423E+03 energy without entropy= -0.640608982423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2009110E-03 (-0.6519184E-04) number of electron 480.0000011 magnetization augmentation part 17.4873347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5692 1.0265 2.1119 free energy = -0.640608781512E+03 energy without entropy= -0.640608781512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.6386731E-04 (-0.8900524E-04) number of electron 480.0000011 magnetization augmentation part 17.4876015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 2.1880 1.0282 0.7514 free energy = -0.640608717645E+03 energy without entropy= -0.640608717645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.7768875E-05 (-0.1566091E-04) number of electron 480.0000011 magnetization augmentation part 17.4875744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3341 2.4128 1.0627 1.0627 0.7982 free energy = -0.640608725414E+03 energy without entropy= -0.640608725414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.2292436E-06 (-0.3388062E-05) number of electron 480.0000011 magnetization augmentation part 17.4875744 magnetization free energy = -0.640608725185E+03 energy without entropy= -0.640608725185E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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6.80132 8.79550 7.32725 -0.038758 -0.004639 -0.022862 14.86082 0.75550 7.32725 -0.038758 0.004639 -0.022862 9.32729 6.06271 11.94006 0.005124 0.013544 0.000936 1.26779 3.48829 11.94006 0.005124 -0.013544 0.000936 9.22825 8.41719 5.42756 0.003770 -0.018767 0.022288 1.16875 1.13381 5.42756 0.003770 0.018767 0.022288 9.19684 7.35840 6.61377 0.006281 0.019473 -0.005280 1.13734 2.19260 6.61377 0.006281 -0.019473 -0.005280 9.44051 7.62692 11.79834 -0.004049 -0.021310 0.000615 1.38101 1.92408 11.79834 -0.004049 0.021310 0.000615 7.09787 5.28097 7.06112 0.016112 -0.006704 0.022807 15.15737 4.27003 7.06112 0.016112 0.006704 0.022807 7.17778 9.14482 10.22587 -0.002108 -0.015439 -0.004977 15.23728 0.40618 10.22587 -0.002108 0.015439 -0.004977 6.61021 4.63651 5.71678 -0.000897 0.008416 -0.005677 14.66971 4.91449 5.71678 -0.000897 -0.008416 -0.005677 6.64666 0.42493 11.44849 -0.009307 -0.003166 0.005474 14.70616 9.12607 11.44849 -0.009307 0.003166 0.005474 ----------------------------------------------------------------------------------- total drift: -0.024542 -0.000000 0.026188 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2823569888 eV energy without entropy= -648.2823569888 energy(sigma->0) = -648.28235699 d Force =-0.5145317E-04[-0.127E-02, 0.117E-02] d Energy =-0.5292114E-04 0.147E-05 d Force =-0.9154327E+01[-0.914E+01,-0.917E+01] d Ewald =-0.9154325E+01-0.167E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.7668758E-03 (-0.5468404E-01) number of electron 480.0000010 magnetization augmentation part 17.4892867 magnetization free energy = -0.640607958538E+03 energy without entropy= -0.640607958538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1152891E-02 (-0.1256326E-02) number of electron 480.0000010 magnetization augmentation part 17.4896136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7993 0.7993 free energy = -0.640609111429E+03 energy without entropy= -0.640609111429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5871413E-04 (-0.1740880E-04) number of electron 480.0000010 magnetization augmentation part 17.4892805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5440 1.0338 2.0542 free energy = -0.640609052715E+03 energy without entropy= -0.640609052715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1655295E-04 (-0.2447647E-04) number of electron 480.0000010 magnetization augmentation part 17.4889911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 2.1627 1.0325 0.7743 free energy = -0.640609036162E+03 energy without entropy= -0.640609036162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2808851E-05 (-0.4267443E-05) number of electron 480.0000010 magnetization augmentation part 17.4889911 magnetization free energy = -0.640609038971E+03 energy without entropy= -0.640609038971E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0798 2 -40.0798 3 -39.5614 4 -39.5614 5 -39.0383 6 -39.0383 7 -43.0107 8 -43.0107 9 -43.6481 10 -43.6481 11 -42.7449 12 -42.7449 13 -97.7038 14 -97.7038 15 -97.7546 16 -97.7546 17 -96.5705 18 -96.5705 19 -97.5565 20 -97.5565 21 -96.8521 22 -96.8521 23 -97.4182 24 -97.4182 25 -96.6786 26 -96.6786 27 -97.8954 28 -97.8954 29 -97.8143 30 -97.8143 31 -79.7085 32 -79.7085 33 -79.1919 34 -79.1919 35 -79.0910 36 -79.0910 37 -78.8939 38 -78.8939 39 -79.6472 40 -79.6472 41 -78.4023 42 -78.4023 43 -79.6991 44 -79.6991 45 -79.1738 46 -79.1738 47 -79.5207 48 -79.5207 49 -78.7165 50 -78.7165 51 -80.1490 52 -80.1490 53 -78.8771 54 -78.8771 55 -79.7703 56 -79.7703 57 -78.8440 58 -78.8440 59 -79.4768 60 -79.4768 61 -78.6678 62 -78.6678 63 -79.3919 64 -79.3919 65 -78.6518 66 -78.6518 67 -42.8957 68 -42.8957 69 -42.9973 70 -42.9973 71 -42.7457 72 -42.7457 73 -42.7363 74 -42.7363 75 -42.4893 76 -42.4893 77 -42.0441 78 -42.0441 79 -42.6454 80 -42.6454 81 -42.4942 82 -42.4942 83 -41.5411 84 -41.5411 85 -43.0662 86 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2.00000 110 -10.9407 2.00000 111 -10.9039 2.00000 112 -10.7961 2.00000 113 -10.7400 2.00000 114 -10.7398 2.00000 115 -10.3105 2.00000 116 -10.2777 2.00000 117 -10.0576 2.00000 118 -9.9979 2.00000 119 -9.5014 2.00000 120 -9.4646 2.00000 121 -9.4367 2.00000 122 -9.4086 2.00000 123 -9.2920 2.00000 124 -9.2218 2.00000 125 -9.1267 2.00000 126 -9.1161 2.00000 127 -9.1033 2.00000 128 -9.0066 2.00000 129 -8.9526 2.00000 130 -8.9060 2.00000 131 -8.8864 2.00000 132 -8.8769 2.00000 133 -8.8366 2.00000 134 -8.8344 2.00000 135 -8.8192 2.00000 136 -8.7916 2.00000 137 -8.6111 2.00000 138 -8.5901 2.00000 139 -8.5451 2.00000 140 -8.4821 2.00000 141 -8.4136 2.00000 142 -8.3927 2.00000 143 -8.3093 2.00000 144 -8.2064 2.00000 145 -8.1497 2.00000 146 -8.1441 2.00000 147 -8.0587 2.00000 148 -8.0444 2.00000 149 -8.0117 2.00000 150 -7.9158 2.00000 151 -7.2393 2.00000 152 -7.2256 2.00000 153 -7.0973 2.00000 154 -7.0932 2.00000 155 -6.9567 2.00000 156 -6.9498 2.00000 157 -6.7939 2.00000 158 -6.7701 2.00000 159 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0.856E+01 -.690E+02 -.118E+03 -.915E+01 0.760E+02 0.121E+03 0.574E+00 -.699E+01 -.287E+01 -.779E-04 0.492E-03 0.216E-03 0.856E+01 0.690E+02 -.118E+03 -.915E+01 -.760E+02 0.121E+03 0.574E+00 0.699E+01 -.287E+01 -.779E-04 -.492E-03 0.216E-03 ----------------------------------------------------------------------------------------------- -.384E+02 -.671E-10 -.114E+03 0.227E-12 0.568E-13 -.279E-11 0.385E+02 0.000E+00 0.114E+03 -.304E-01 -.212E-11 -.199E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.06538 2.22790 4.06060 0.007026 0.003115 0.000204 12.12488 7.32310 4.06060 0.007026 -0.003115 0.000204 1.25296 7.01015 6.47477 0.011216 -0.001476 0.004966 9.31246 2.54085 6.47477 0.011216 0.001476 0.004966 1.41443 7.24415 10.71834 -0.000861 -0.004506 0.006661 9.47393 2.30685 10.71834 -0.000861 0.004506 0.006661 4.03650 2.35520 8.50500 0.008003 0.005139 -0.007863 12.09600 7.19580 8.50500 0.008003 -0.005139 -0.007863 6.80253 7.24712 5.15912 0.021771 0.019111 -0.022487 14.86203 2.30388 5.15912 0.021771 -0.019111 -0.022487 6.80026 7.25105 12.11332 -0.011288 -0.006068 -0.001045 14.85976 2.29995 12.11332 -0.011288 0.006068 -0.001045 11.91437 2.37049 8.41555 0.003262 -0.002599 -0.007961 3.85487 7.18051 8.41555 0.003262 0.002599 -0.007961 2.45966 9.20175 4.59292 0.006791 0.002804 0.000742 10.51916 0.34925 4.59292 0.006791 -0.002804 0.000742 2.84695 5.06205 12.27255 -0.001771 0.000167 0.003511 10.90645 4.48895 12.27255 -0.001771 -0.000167 0.003511 2.65974 4.79367 4.72383 0.005660 -0.000654 -0.012839 10.71924 4.75733 4.72383 0.005660 0.000654 -0.012839 2.48537 0.18259 12.28729 0.000247 0.000171 -0.006950 10.54487 9.36841 12.28729 0.000247 -0.000171 -0.006950 6.97001 2.82476 4.39556 -0.001961 0.012352 0.000689 15.02951 6.72624 4.39556 -0.001961 -0.012352 0.000689 6.68022 2.45097 12.02649 -0.003659 -0.001950 -0.003648 14.73972 7.10003 12.02649 -0.003659 0.001950 -0.003648 0.24977 9.37946 8.46339 -0.001669 -0.007802 -0.003747 8.30927 0.17154 8.46339 -0.001669 0.007802 -0.003747 0.19350 4.97036 8.67171 0.006539 -0.006229 -0.006480 8.25300 4.58064 8.67171 0.006539 0.006229 -0.006480 1.91412 2.41231 8.24678 -0.029312 0.007976 0.012052 9.97362 7.13869 8.24678 -0.029312 -0.007976 0.012052 6.10333 2.30905 8.28332 -0.004597 0.007501 0.009603 14.16283 7.24195 8.28332 -0.004597 -0.007501 0.009603 3.97721 4.12733 7.45508 -0.009159 0.018330 -0.012790 12.03671 5.42367 7.45508 -0.009159 -0.018330 -0.012790 3.84363 0.60698 9.54325 0.003774 0.002681 -0.013518 11.90313 8.94402 9.54325 0.003774 -0.002681 -0.013518 4.15451 1.12692 6.71750 -0.017082 -0.000034 -0.002673 12.21401 8.42408 6.71750 -0.017082 0.000034 -0.002673 4.32161 3.37394 10.23321 0.012533 -0.019865 -0.015767 12.38111 6.17706 10.23321 0.012533 0.019865 -0.015767 7.75995 6.04085 3.66298 0.034914 0.021317 0.014573 15.81945 3.51015 3.66298 0.034914 -0.021317 0.014573 7.56413 8.45948 13.71820 -0.041902 0.029029 0.011641 15.62363 1.09152 13.71820 -0.041902 -0.029029 0.011641 4.89239 7.01465 4.39665 0.000391 -0.006640 0.016871 12.95189 2.53635 4.39665 0.000391 0.006640 0.016871 4.80494 7.47566 12.68936 -0.010874 -0.013587 -0.003979 12.86444 2.07534 12.68936 -0.010874 0.013587 -0.003979 6.98988 9.04060 3.97960 -0.004967 0.009746 0.017205 15.04938 0.51040 3.97960 -0.004967 -0.009746 0.017205 6.65012 5.42031 13.14128 -0.010120 0.028954 0.000531 14.70962 4.13069 13.14128 -0.010120 -0.028954 0.000531 6.07254 8.46963 6.72337 0.033163 0.002575 0.015909 14.13204 1.08137 6.72337 0.033163 -0.002575 0.015909 6.29069 6.37484 10.32313 0.001072 0.010633 0.006357 14.35019 3.17616 10.32313 0.001072 -0.010633 0.006357 8.76770 7.60013 5.75127 -0.007181 0.008445 0.017528 0.70820 1.95087 5.75127 -0.007181 -0.008445 0.017528 8.81375 6.86473 11.66853 -0.001269 0.001451 -0.004319 0.75425 2.68627 11.66853 -0.001269 -0.001451 -0.004319 6.61610 5.48859 6.21797 -0.005607 -0.008035 0.002378 14.67560 4.06241 6.21797 -0.005607 0.008035 0.002378 6.70662 9.05284 11.08361 0.004627 0.012413 -0.005293 14.76612 0.49816 11.08361 0.004627 -0.012413 -0.005293 9.50358 6.31405 8.54453 0.005331 0.016308 -0.017668 1.44408 3.23695 8.54453 0.005331 -0.016308 -0.017668 9.49259 7.90731 8.64485 -0.002846 0.004419 0.003052 1.43309 1.64369 8.64485 -0.002846 -0.004419 0.003052 6.61124 3.11944 8.52128 -0.005948 -0.007446 -0.004139 14.67074 6.43156 8.52128 -0.005948 0.007446 -0.004139 6.70231 1.55881 8.51192 -0.004279 -0.003224 0.002534 14.76181 7.99219 8.51192 -0.004279 0.003224 0.002534 11.60092 5.24512 6.58269 -0.004276 0.024535 -0.023443 3.54142 4.30588 6.58269 -0.004276 -0.024535 -0.023443 11.56367 8.99113 10.47922 -0.000597 0.019594 -0.009546 3.50417 0.55987 10.47922 -0.000597 -0.019594 -0.009546 4.06427 5.00853 7.88371 0.008240 0.004839 0.030577 12.12377 4.54247 7.88371 0.008240 -0.004839 0.030577 3.85632 9.23665 9.19594 -0.008126 0.022269 0.021852 11.91582 0.31435 9.19594 -0.008126 -0.022269 0.021852 11.82579 5.60080 10.83218 -0.001995 -0.001088 0.006616 3.76629 3.95020 10.83218 -0.001995 0.001088 0.006616 11.50702 8.98745 6.31002 -0.001526 -0.008727 -0.002390 3.44752 0.56355 6.31002 -0.001526 0.008727 -0.002390 5.07100 3.05334 10.80806 -0.019223 0.006359 -0.001567 13.13050 6.49766 10.80806 -0.019223 -0.006359 -0.001567 4.94688 0.53964 6.71007 0.009576 0.003524 -0.002365 13.00638 9.01136 6.71007 0.009576 -0.003524 -0.002365 0.42686 0.81636 13.51019 0.018308 -0.003604 -0.013506 8.48636 8.73464 13.51019 0.018308 0.003604 -0.013506 0.59487 3.73730 4.01541 -0.017335 -0.005668 -0.002091 8.65437 5.81370 4.01541 -0.017335 0.005668 -0.002091 7.36307 5.15846 3.49558 -0.012867 -0.011930 -0.003725 15.42257 4.39254 3.49558 -0.012867 0.011930 -0.003725 7.08777 9.29516 13.88062 0.017786 -0.032896 -0.007797 15.14727 0.25584 13.88062 0.017786 0.032896 -0.007797 12.36076 3.32298 4.52384 0.006478 0.000487 -0.001651 4.30126 6.22802 4.52384 0.006478 -0.000487 -0.001651 12.29044 1.27643 12.63296 -0.001019 -0.022388 0.001690 4.23094 8.27457 12.63296 -0.001019 0.022388 0.001690 4.18833 6.69939 12.58815 0.008289 -0.002669 -0.000647 12.24783 2.85161 12.58815 0.008289 0.002669 -0.000647 4.26684 7.77254 4.33201 0.008235 0.014157 0.001100 12.32634 1.77846 4.33201 0.008235 -0.014157 0.001100 5.83782 5.33546 13.67107 0.007634 -0.003803 -0.011380 13.89732 4.21554 13.67107 0.007634 0.003803 -0.011380 7.57027 8.97525 3.20208 0.013129 0.000826 -0.002016 15.62977 0.57575 3.20208 0.013129 -0.000826 -0.002016 6.77175 4.52341 12.73304 0.000107 -0.018217 -0.002360 14.83125 5.02759 12.73304 0.000107 0.018217 -0.002360 7.06593 0.43012 4.27470 -0.004339 -0.002555 0.003859 15.12543 9.12088 4.27470 -0.004339 0.002555 0.003859 5.46849 6.53354 9.80935 -0.003854 0.000706 0.002162 13.52799 3.01746 9.80935 -0.003854 -0.000706 0.002162 5.40186 7.99758 7.30072 -0.005977 0.000937 0.005241 13.46136 1.55342 7.30072 -0.005977 -0.000937 0.005241 6.85409 5.73822 9.82814 0.004110 -0.013761 -0.004782 14.91359 3.81278 9.82814 0.004110 0.013761 -0.004782 6.80032 8.79519 7.32588 -0.025065 -0.003480 -0.012000 14.85982 0.75581 7.32588 -0.025065 0.003480 -0.012000 9.32705 6.06269 11.93979 0.006231 0.008878 0.002549 1.26755 3.48831 11.93979 0.006231 -0.008878 0.002549 9.22678 8.41703 5.42678 0.003655 -0.013251 0.016651 1.16728 1.13397 5.42678 0.003655 0.013251 0.016651 9.19696 7.35835 6.61197 0.001892 0.014165 0.000560 1.13746 2.19265 6.61197 0.001892 -0.014165 0.000560 9.44016 7.62654 11.79833 0.000588 -0.012413 0.001934 1.38066 1.92446 11.79833 0.000588 0.012413 0.001934 7.09798 5.28030 7.06047 0.011354 -0.008762 0.015426 15.15748 4.27070 7.06047 0.011354 0.008762 0.015426 7.17810 9.14392 10.22613 -0.002392 -0.009222 -0.003450 15.23760 0.40708 10.22613 -0.002392 0.009222 -0.003450 6.60958 4.63607 5.71550 -0.000354 0.002725 -0.001728 14.66908 4.91493 5.71550 -0.000354 -0.002725 -0.001728 6.64767 0.42520 11.44928 -0.006630 0.000895 0.002387 14.70717 9.12580 11.44928 -0.006630 -0.000895 0.002387 ----------------------------------------------------------------------------------- total drift: -0.021403 -0.000000 0.034565 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2827019627 eV energy without entropy= -648.2827019627 energy(sigma->0) = -648.28270196 d Force = 0.3193941E-03[-0.248E-04, 0.664E-03] d Energy = 0.3449739E-03-0.256E-04 d Force = 0.4765942E+01[ 0.477E+01, 0.476E+01] d Ewald = 0.4765942E+01 0.220E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.2560400E-03 (-0.8125319E-02) number of electron 480.0000010 magnetization augmentation part 17.4890257 magnetization free energy = -0.640609292202E+03 energy without entropy= -0.640609292202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1714077E-03 (-0.1902907E-03) number of electron 480.0000010 magnetization augmentation part 17.4889056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7836 0.7836 free energy = -0.640609463610E+03 energy without entropy= -0.640609463610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1115600E-04 (-0.2689535E-05) number of electron 480.0000010 magnetization augmentation part 17.4889638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4771 1.0679 1.8863 free energy = -0.640609452454E+03 energy without entropy= -0.640609452454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4206526E-05 (-0.3221810E-05) number of electron 480.0000010 magnetization augmentation part 17.4889638 magnetization free energy = -0.640609448247E+03 energy without entropy= -0.640609448247E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0800 2 -40.0800 3 -39.5611 4 -39.5611 5 -39.0383 6 -39.0383 7 -43.0112 8 -43.0112 9 -43.6483 10 -43.6483 11 -42.7447 12 -42.7447 13 -97.7037 14 -97.7037 15 -97.7546 16 -97.7546 17 -96.5709 18 -96.5709 19 -97.5557 20 -97.5557 21 -96.8529 22 -96.8529 23 -97.4181 24 -97.4181 25 -96.6791 26 -96.6791 27 -97.8945 28 -97.8945 29 -97.8137 30 -97.8137 31 -79.7104 32 -79.7104 33 -79.1910 34 -79.1910 35 -79.0921 36 -79.0921 37 -78.8939 38 -78.8939 39 -79.6464 40 -79.6464 41 -78.4013 42 -78.4013 43 -79.6983 44 -79.6983 45 -79.1737 46 -79.1737 47 -79.5199 48 -79.5199 49 -78.7159 50 -78.7159 51 -80.1498 52 -80.1498 53 -78.8767 54 -78.8767 55 -79.7724 56 -79.7724 57 -78.8431 58 -78.8431 59 -79.4782 60 -79.4782 61 -78.6681 62 -78.6681 63 -79.3911 64 -79.3911 65 -78.6516 66 -78.6516 67 -42.9013 68 -42.9013 69 -43.0002 70 -43.0002 71 -42.7478 72 -42.7478 73 -42.7360 74 -42.7360 75 -42.4897 76 -42.4897 77 -42.0439 78 -42.0439 79 -42.6457 80 -42.6457 81 -42.4968 82 -42.4968 83 -41.5367 84 -41.5367 85 -43.0674 86 -43.0674 87 -41.6429 88 -41.6429 89 -43.1919 90 -43.1919 91 -42.6274 92 -42.6274 93 -43.0937 94 -43.0937 95 -43.2964 96 -43.2964 97 -43.0385 98 -43.0385 99 -42.7976 100 -42.7976 101 -42.2086 102 -42.2086 103 -41.9465 104 -41.9465 105 -43.0342 106 -43.0342 107 -42.8059 108 -42.8059 109 -44.0412 110 -44.0412 111 -42.0605 112 -42.0605 113 -43.4552 114 -43.4552 115 -42.4253 116 -42.4253 117 -42.8349 118 -42.8349 119 -42.3876 120 -42.3876 121 -42.9563 122 -42.9563 123 -42.0264 124 -42.0264 125 -42.9022 126 -42.9022 127 -42.8676 128 -42.8676 129 -41.9830 130 -41.9830 131 -42.7502 132 -42.7502 133 -42.3399 134 -42.3399 135 -42.8606 136 -42.8606 137 -41.9331 138 -41.9331 E-fermi : -3.8327 XC(G=0): -3.6518 alpha+bet : -2.6498 Fermi energy: -3.8327485034 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8000 2.00000 2 -32.8000 2.00000 3 -32.2779 2.00000 4 -32.2779 2.00000 5 -31.7574 2.00000 6 -31.7574 2.00000 7 -24.7826 2.00000 8 -24.7820 2.00000 9 -24.4729 2.00000 10 -24.4388 2.00000 11 -24.4211 2.00000 12 -24.3773 2.00000 13 -24.3362 2.00000 14 -24.3341 2.00000 15 -24.1876 2.00000 16 -24.1770 2.00000 17 -24.0926 2.00000 18 -24.0911 2.00000 19 -23.9825 2.00000 20 -23.9736 2.00000 21 -23.9618 2.00000 22 -23.9529 2.00000 23 -23.8628 2.00000 24 -23.8626 2.00000 25 -23.8574 2.00000 26 -23.8566 2.00000 27 -23.6965 2.00000 28 -23.6964 2.00000 29 -23.5744 2.00000 30 -23.5740 2.00000 31 -23.4665 2.00000 32 -23.4664 2.00000 33 -23.4495 2.00000 34 -23.4494 2.00000 35 -23.2747 2.00000 36 -23.2745 2.00000 37 -23.2374 2.00000 38 -23.2347 2.00000 39 -23.1989 2.00000 40 -23.1966 2.00000 41 -22.9210 2.00000 42 -22.9208 2.00000 43 -17.5268 2.00000 44 -17.5235 2.00000 45 -17.4420 2.00000 46 -17.4358 2.00000 47 -17.3664 2.00000 48 -17.3660 2.00000 49 -17.2884 2.00000 50 -17.2797 2.00000 51 -17.1916 2.00000 52 -17.1877 2.00000 53 -17.0143 2.00000 54 -17.0044 2.00000 55 -16.4158 2.00000 56 -16.4156 2.00000 57 -16.3371 2.00000 58 -16.3368 2.00000 59 -16.2652 2.00000 60 -16.2611 2.00000 61 -16.2062 2.00000 62 -16.2052 2.00000 63 -16.1725 2.00000 64 -16.1683 2.00000 65 -16.1572 2.00000 66 -16.1539 2.00000 67 -15.7555 2.00000 68 -15.7511 2.00000 69 -15.7431 2.00000 70 -15.7422 2.00000 71 -15.7088 2.00000 72 -15.7039 2.00000 73 -15.2367 2.00000 74 -15.2361 2.00000 75 -15.2078 2.00000 76 -15.2068 2.00000 77 -15.1769 2.00000 78 -15.1751 2.00000 79 -12.5194 2.00000 80 -12.5194 2.00000 81 -12.2061 2.00000 82 -12.1727 2.00000 83 -12.1298 2.00000 84 -12.0998 2.00000 85 -12.0782 2.00000 86 -12.0668 2.00000 87 -12.0536 2.00000 88 -12.0485 2.00000 89 -12.0159 2.00000 90 -11.9983 2.00000 91 -11.8596 2.00000 92 -11.7801 2.00000 93 -11.7070 2.00000 94 -11.6793 2.00000 95 -11.6523 2.00000 96 -11.6437 2.00000 97 -11.6417 2.00000 98 -11.6211 2.00000 99 -11.5236 2.00000 100 -11.5230 2.00000 101 -11.5182 2.00000 102 -11.4999 2.00000 103 -11.3782 2.00000 104 -11.3763 2.00000 105 -11.3481 2.00000 106 -11.3400 2.00000 107 -11.1662 2.00000 108 -11.1450 2.00000 109 -11.0609 2.00000 110 -10.9401 2.00000 111 -10.9024 2.00000 112 -10.7949 2.00000 113 -10.7383 2.00000 114 -10.7382 2.00000 115 -10.3109 2.00000 116 -10.2780 2.00000 117 -10.0575 2.00000 118 -9.9978 2.00000 119 -9.5013 2.00000 120 -9.4644 2.00000 121 -9.4375 2.00000 122 -9.4096 2.00000 123 -9.2919 2.00000 124 -9.2215 2.00000 125 -9.1270 2.00000 126 -9.1163 2.00000 127 -9.1034 2.00000 128 -9.0068 2.00000 129 -8.9526 2.00000 130 -8.9064 2.00000 131 -8.8865 2.00000 132 -8.8769 2.00000 133 -8.8369 2.00000 134 -8.8343 2.00000 135 -8.8194 2.00000 136 -8.7914 2.00000 137 -8.6110 2.00000 138 -8.5901 2.00000 139 -8.5448 2.00000 140 -8.4820 2.00000 141 -8.4134 2.00000 142 -8.3927 2.00000 143 -8.3089 2.00000 144 -8.2060 2.00000 145 -8.1498 2.00000 146 -8.1441 2.00000 147 -8.0585 2.00000 148 -8.0442 2.00000 149 -8.0118 2.00000 150 -7.9159 2.00000 151 -7.2404 2.00000 152 -7.2267 2.00000 153 -7.0972 2.00000 154 -7.0930 2.00000 155 -6.9573 2.00000 156 -6.9504 2.00000 157 -6.7944 2.00000 158 -6.7706 2.00000 159 -6.7271 2.00000 160 -6.7045 2.00000 161 -6.5105 2.00000 162 -6.4882 2.00000 163 -6.4263 2.00000 164 -6.4055 2.00000 165 -6.3729 2.00000 166 -6.3542 2.00000 167 -6.3057 2.00000 168 -6.2902 2.00000 169 -6.2301 2.00000 170 -6.1906 2.00000 171 -6.0802 2.00000 172 -6.0799 2.00000 173 -6.0137 2.00000 174 -5.9212 2.00000 175 -5.8838 2.00000 176 -5.8639 2.00000 177 -5.8520 2.00000 178 -5.8275 2.00000 179 -5.8109 2.00000 180 -5.7080 2.00000 181 -5.6877 2.00000 182 -5.6865 2.00000 183 -5.6702 2.00000 184 -5.6561 2.00000 185 -5.6481 2.00000 186 -5.6344 2.00000 187 -5.6127 2.00000 188 -5.6080 2.00000 189 -5.5798 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-.379E+01 -.592E+00 0.698E+01 -.405E-04 0.894E-05 0.138E-03 -.336E+02 0.772E+01 0.721E+01 0.374E+02 -.832E+01 -.142E+02 -.379E+01 0.592E+00 0.698E+01 -.405E-04 -.894E-05 0.138E-03 0.425E+01 0.668E+02 0.112E+03 -.443E+01 -.735E+02 -.116E+03 0.167E+00 0.671E+01 0.402E+01 0.408E-05 -.202E-03 -.841E-04 0.425E+01 -.668E+02 0.112E+03 -.443E+01 0.735E+02 -.116E+03 0.167E+00 -.671E+01 0.402E+01 0.408E-05 0.202E-03 -.841E-04 0.856E+01 -.690E+02 -.118E+03 -.915E+01 0.760E+02 0.121E+03 0.575E+00 -.699E+01 -.287E+01 -.453E-05 -.707E-04 -.304E-04 0.856E+01 0.690E+02 -.118E+03 -.915E+01 -.760E+02 0.121E+03 0.575E+00 0.699E+01 -.287E+01 -.453E-05 0.707E-04 -.304E-04 ----------------------------------------------------------------------------------------------- -.385E+02 -.105E-10 -.114E+03 0.959E-13 0.284E-13 0.141E-11 0.385E+02 0.000E+00 0.114E+03 0.114E-01 -.928E-11 -.578E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.06577 2.22792 4.06015 0.006576 0.002813 0.000917 12.12527 7.32308 4.06015 0.006576 -0.002813 0.000917 1.25365 7.01005 6.47495 0.010323 -0.002133 0.004017 9.31315 2.54095 6.47495 0.010323 0.002133 0.004017 1.41437 7.24391 10.71860 -0.001021 -0.004395 0.006750 9.47387 2.30709 10.71860 -0.001021 0.004395 0.006750 4.03610 2.35546 8.50473 0.008195 0.003166 -0.006278 12.09560 7.19554 8.50473 0.008195 -0.003166 -0.006278 6.80276 7.24761 5.15945 0.022754 0.018142 -0.021784 14.86226 2.30339 5.15945 0.022754 -0.018142 -0.021784 6.80017 7.25104 12.11322 -0.010140 -0.005377 -0.000666 14.85967 2.29996 12.11322 -0.010140 0.005377 -0.000666 11.91427 2.37072 8.41551 0.004441 -0.003050 -0.007940 3.85477 7.18028 8.41551 0.004441 0.003050 -0.007940 2.45998 9.20167 4.59276 0.006090 0.003350 0.001009 10.51948 0.34933 4.59276 0.006090 -0.003350 0.001009 2.84708 5.06188 12.27275 -0.002441 0.000318 0.002889 10.90658 4.48912 12.27275 -0.002441 -0.000318 0.002889 2.65987 4.79358 4.72328 0.006631 -0.000271 -0.012364 10.71937 4.75742 4.72328 0.006631 0.000271 -0.012364 2.48557 0.18262 12.28721 -0.000247 0.000696 -0.006910 10.54507 9.36838 12.28721 -0.000247 -0.000696 -0.006910 6.97044 2.82495 4.39590 -0.002923 0.012025 -0.000116 15.02994 6.72605 4.39590 -0.002923 -0.012025 -0.000116 6.67978 2.45103 12.02632 -0.002065 -0.001460 -0.002406 14.73928 7.09997 12.02632 -0.002065 0.001460 -0.002406 0.24983 9.37896 8.46340 -0.001277 -0.007374 -0.002651 8.30933 0.17204 8.46340 -0.001277 0.007374 -0.002651 0.19376 4.97053 8.67176 0.004743 -0.006733 -0.006540 8.25326 4.58047 8.67176 0.004743 0.006733 -0.006540 1.91354 2.41226 8.24737 -0.014651 -0.001942 0.002019 9.97304 7.13874 8.24737 -0.014651 0.001942 0.002019 6.10300 2.30928 8.28337 -0.009155 0.000484 0.006795 14.16250 7.24172 8.28337 -0.009155 -0.000484 0.006795 3.97651 4.12733 7.45475 -0.006179 0.018308 -0.009687 12.03601 5.42367 7.45475 -0.006179 -0.018308 -0.009687 3.84351 0.60689 9.54297 0.003000 0.011486 -0.009033 11.90301 8.94411 9.54297 0.003000 -0.011486 -0.009033 4.15432 1.12719 6.71717 -0.007439 0.000494 0.001065 12.21382 8.42381 6.71717 -0.007439 -0.000494 0.001065 4.32127 3.37393 10.23313 0.003833 -0.011814 -0.012046 12.38077 6.17707 10.23313 0.003833 0.011814 -0.012046 7.76037 6.04152 3.66363 0.013322 0.007230 0.002021 15.81987 3.50948 3.66363 0.013322 -0.007230 0.002021 7.56388 8.45971 13.71847 -0.010992 0.012910 -0.000063 15.62338 1.09129 13.71847 -0.010992 -0.012910 -0.000063 4.89269 7.01474 4.39676 -0.000730 0.001229 0.015406 12.95219 2.53626 4.39676 -0.000730 -0.001229 0.015406 4.80496 7.47551 12.68920 -0.012454 -0.002963 -0.002881 12.86446 2.07549 12.68920 -0.012454 0.002963 -0.002881 6.99011 9.04100 3.98011 0.001702 0.006538 0.005521 15.04961 0.51000 3.98011 0.001702 -0.006538 0.005521 6.64980 5.42053 13.14097 -0.008122 0.006315 -0.005824 14.70930 4.13047 13.14097 -0.008122 -0.006315 -0.005824 6.07279 8.47016 6.72393 0.019500 -0.008859 0.006868 14.13229 1.08084 6.72393 0.019500 0.008859 0.006868 6.29090 6.37500 10.32309 -0.000086 0.002167 -0.006363 14.35040 3.17600 10.32309 -0.000086 -0.002167 -0.006363 8.76835 7.60004 5.75157 -0.013813 0.008534 0.014900 0.70885 1.95096 5.75157 -0.013813 -0.008534 0.014900 8.81391 6.86474 11.66826 -0.001180 0.001356 -0.001808 0.75441 2.68626 11.66826 -0.001180 -0.001356 -0.001808 6.61645 5.48890 6.21807 -0.004946 -0.010079 0.008501 14.67595 4.06210 6.21807 -0.004946 0.010079 0.008501 6.70633 9.05282 11.08332 0.004137 0.011261 -0.001889 14.76583 0.49818 11.08332 0.004137 -0.011261 -0.001889 9.50324 6.31436 8.54470 -0.003112 0.002272 -0.011491 1.44374 3.23664 8.54470 -0.003112 -0.002272 -0.011491 9.49233 7.90735 8.64535 -0.006746 0.009597 0.006405 1.43283 1.64365 8.64535 -0.006746 -0.009597 0.006405 6.61069 3.11966 8.52104 -0.000907 -0.001581 -0.001802 14.67019 6.43134 8.52104 -0.000907 0.001581 -0.001802 6.70206 1.55909 8.51193 -0.003913 -0.002773 0.002722 14.76156 7.99191 8.51193 -0.003913 0.002773 0.002722 11.60052 5.24515 6.58227 -0.005360 0.024167 -0.025854 3.54102 4.30585 6.58227 -0.005360 -0.024167 -0.025854 11.56321 8.99147 10.47883 0.000293 0.018175 -0.009882 3.50371 0.55953 10.47883 0.000293 -0.018175 -0.009882 4.06359 5.00854 7.88341 0.008356 0.004446 0.030281 12.12309 4.54246 7.88341 0.008356 -0.004446 0.030281 3.85589 9.23683 9.19555 -0.007358 0.013723 0.017958 11.91539 0.31417 9.19555 -0.007358 -0.013723 0.017958 11.82527 5.60073 10.83236 0.003953 0.004722 0.000429 3.76577 3.95027 10.83236 0.003953 -0.004722 0.000429 11.50720 8.98728 6.30950 -0.005384 -0.004856 -0.004401 3.44770 0.56372 6.30950 -0.005384 0.004856 -0.004401 5.07054 3.05339 10.80795 -0.015930 0.004759 0.000385 13.13004 6.49761 10.80795 -0.015930 -0.004759 0.000385 4.94707 0.54021 6.70995 0.004498 0.006006 -0.002162 13.00657 9.01079 6.70995 0.004498 -0.006006 -0.002162 0.42691 0.81610 13.50971 -0.000006 0.001353 -0.008600 8.48641 8.73490 13.50971 -0.000006 -0.001353 -0.008600 0.59513 3.73672 4.01542 -0.003960 -0.002161 0.004053 8.65463 5.81428 4.01542 -0.003960 0.002161 0.004053 7.36332 5.15888 3.49559 -0.005243 0.004738 0.000147 15.42282 4.39212 3.49559 -0.005243 -0.004738 0.000147 7.08773 9.29504 13.88039 0.006674 -0.012889 -0.003646 15.14723 0.25596 13.88039 0.006674 0.012889 -0.003646 12.36113 3.32286 4.52373 0.003889 0.003675 -0.000903 4.30163 6.22814 4.52373 0.003889 -0.003675 -0.000903 12.29048 1.27638 12.63276 0.002386 -0.017643 0.002196 4.23098 8.27462 12.63276 0.002386 0.017643 0.002196 4.18826 6.69944 12.58818 0.005820 -0.006826 -0.001213 12.24776 2.85156 12.58818 0.005820 0.006826 -0.001213 4.26707 7.77277 4.33206 0.011099 0.009539 0.001512 12.32657 1.77823 4.33206 0.011099 -0.009539 0.001512 5.83746 5.33543 13.67071 0.009124 -0.003069 -0.011926 13.89696 4.21557 13.67071 0.009124 0.003069 -0.011926 7.57081 8.97555 3.20255 0.006374 0.000257 0.006299 15.63031 0.57545 3.20255 0.006374 -0.000257 0.006299 6.77148 4.52311 12.73255 -0.002141 0.000917 0.006417 14.83098 5.02789 12.73255 -0.002141 -0.000917 0.006417 7.06649 0.43052 4.27496 -0.005240 0.000217 0.006045 15.12599 9.12048 4.27496 -0.005240 -0.000217 0.006045 5.46851 6.53338 9.80915 0.002612 -0.000093 0.007022 13.52801 3.01762 9.80915 0.002612 0.000093 0.007022 5.40223 7.99758 7.30115 -0.003880 0.003751 0.002599 13.46173 1.55342 7.30115 -0.003880 -0.003751 0.002599 6.85430 5.73795 9.82808 -0.002063 -0.006020 0.001663 14.91380 3.81305 9.82808 -0.002063 0.006020 0.001663 6.80041 8.79526 7.32622 -0.014720 0.002048 -0.003265 14.85991 0.75574 7.32622 -0.014720 -0.002048 -0.003265 9.32718 6.06278 11.93991 0.005124 0.009521 0.001948 1.26768 3.48822 11.93991 0.005124 -0.009521 0.001948 9.22730 8.41696 5.42719 0.004872 -0.011589 0.016457 1.16780 1.13404 5.42719 0.004872 0.011589 0.016457 9.19694 7.35850 6.61257 0.003786 0.013946 0.002401 1.13744 2.19250 6.61257 0.003786 -0.013946 0.002401 9.44028 7.62655 11.79835 0.000163 -0.012473 0.001465 1.38078 1.92445 11.79835 0.000163 0.012473 0.001465 7.09805 5.28044 7.06083 0.009716 -0.007105 0.011894 15.15755 4.27056 7.06083 0.009716 0.007105 0.011894 7.17797 9.14413 10.22601 -0.000794 -0.009668 -0.006128 15.23747 0.40687 10.22601 -0.000794 0.009668 -0.006128 6.60979 4.63624 5.71591 -0.000556 0.002269 -0.003741 14.66929 4.91476 5.71591 -0.000556 -0.002269 -0.003741 6.64727 0.42512 11.44904 -0.006813 0.001989 0.003287 14.70677 9.12588 11.44904 -0.006813 -0.001989 0.003287 ----------------------------------------------------------------------------------- total drift: -0.025735 -0.000000 0.029452 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2831092006 eV energy without entropy= -648.2831092006 energy(sigma->0) = -648.28310920 d Force = 0.3967179E-03[ 0.282E-03, 0.511E-03] d Energy = 0.4072379E-03-0.105E-04 d Force =-0.2666246E+01[-0.267E+01,-0.267E+01] d Ewald =-0.2666246E+01 0.515E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000407 1 .order -0.000397 -0.000511 -0.000282 (g-gl).g = 0.276E-02 g.g = 0.259E-02 gl.gl = 0.528E-02 g(Force) = 0.259E-02 g(Stress)= 0.000E+00 ortho = 0.806E-04 gamma = 0.52263 trial = 0.19422 opt step = 0.43285 (harmonic = 0.43285) maximal distance =0.00154279 next E = -648.283272 (d E = -0.00057) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2066190E-04 (-0.1230794E-01) number of electron 480.0000010 magnetization augmentation part 17.4890515 magnetization free energy = -0.640609431792E+03 energy without entropy= -0.640609431792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2661196E-03 (-0.2966428E-03) number of electron 480.0000010 magnetization augmentation part 17.4888305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8322 0.8322 free energy = -0.640609697912E+03 energy without entropy= -0.640609697912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1414089E-04 (-0.4356746E-05) number of electron 480.0000010 magnetization augmentation part 17.4888990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4887 1.0663 1.9111 free energy = -0.640609683771E+03 energy without entropy= -0.640609683771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3984122E-05 (-0.4468817E-05) number of electron 480.0000010 magnetization augmentation part 17.4888990 magnetization free energy = -0.640609679787E+03 energy without entropy= -0.640609679787E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0803 2 -40.0803 3 -39.5605 4 -39.5605 5 -39.0385 6 -39.0385 7 -43.0118 8 -43.0118 9 -43.6489 10 -43.6489 11 -42.7446 12 -42.7446 13 -97.7038 14 -97.7038 15 -97.7547 16 -97.7547 17 -96.5716 18 -96.5716 19 -97.5549 20 -97.5549 21 -96.8538 22 -96.8538 23 -97.4179 24 -97.4179 25 -96.6794 26 -96.6794 27 -97.8937 28 -97.8937 29 -97.8132 30 -97.8132 31 -79.7117 32 -79.7117 33 -79.1909 34 -79.1909 35 -79.0929 36 -79.0929 37 -78.8940 38 -78.8940 39 -79.6462 40 -79.6462 41 -78.4003 42 -78.4003 43 -79.6980 44 -79.6980 45 -79.1733 46 -79.1733 47 -79.5200 48 -79.5200 49 -78.7158 50 -78.7158 51 -80.1504 52 -80.1504 53 -78.8754 54 -78.8754 55 -79.7738 56 -79.7738 57 -78.8422 58 -78.8422 59 -79.4783 60 -79.4783 61 -78.6683 62 -78.6683 63 -79.3906 64 -79.3906 65 -78.6521 66 -78.6521 67 -42.9083 68 -42.9083 69 -43.0040 70 -43.0040 71 -42.7506 72 -42.7506 73 -42.7358 74 -42.7358 75 -42.4906 76 -42.4906 77 -42.0436 78 -42.0436 79 -42.6459 80 -42.6459 81 -42.5002 82 -42.5002 83 -41.5317 84 -41.5317 85 -43.0690 86 -43.0690 87 -41.6439 88 -41.6439 89 -43.1902 90 -43.1902 91 -42.6208 92 -42.6208 93 -43.0980 94 -43.0980 95 -43.2908 96 -43.2908 97 -43.0452 98 -43.0452 99 -42.7993 100 -42.7993 101 -42.2066 102 -42.2066 103 -41.9484 104 -41.9484 105 -43.0321 106 -43.0321 107 -42.8043 108 -42.8043 109 -44.0383 110 -44.0383 111 -42.0519 112 -42.0519 113 -43.4560 114 -43.4560 115 -42.4220 116 -42.4220 117 -42.8345 118 -42.8345 119 -42.3829 120 -42.3829 121 -42.9621 122 -42.9621 123 -42.0261 124 -42.0261 125 -42.9035 126 -42.9035 127 -42.8685 128 -42.8685 129 -41.9831 130 -41.9831 131 -42.7482 132 -42.7482 133 -42.3410 134 -42.3410 135 -42.8606 136 -42.8606 137 -41.9342 138 -41.9342 E-fermi : -3.8328 XC(G=0): -3.6511 alpha+bet : -2.6498 Fermi energy: -3.8328445568 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8002 2.00000 2 -32.8002 2.00000 3 -32.2773 2.00000 4 -32.2773 2.00000 5 -31.7577 2.00000 6 -31.7577 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0.155E-03 -.768E-05 0.857E+01 -.690E+02 -.118E+03 -.916E+01 0.760E+02 0.121E+03 0.576E+00 -.699E+01 -.287E+01 0.387E-04 -.167E-03 -.733E-04 0.857E+01 0.690E+02 -.118E+03 -.916E+01 -.760E+02 0.121E+03 0.576E+00 0.699E+01 -.287E+01 0.387E-04 0.167E-03 -.733E-04 ----------------------------------------------------------------------------------------------- -.385E+02 0.105E-09 -.114E+03 0.144E-12 0.995E-13 -.375E-11 0.384E+02 0.000E+00 0.114E+03 0.136E-01 -.322E-11 -.525E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.06626 2.22795 4.05961 0.006139 0.002852 0.001387 12.12576 7.32305 4.05961 0.006139 -0.002852 0.001387 1.25451 7.00993 6.47516 0.009309 -0.002273 0.003267 9.31401 2.54107 6.47516 0.009309 0.002273 0.003267 1.41429 7.24361 10.71892 -0.001148 -0.004522 0.007221 9.47379 2.30739 10.71892 -0.001148 0.004522 0.007221 4.03561 2.35579 8.50439 0.008308 0.000838 -0.004225 12.09511 7.19521 8.50439 0.008308 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9.37834 8.46342 -0.000651 -0.008153 -0.002469 8.30939 0.17266 8.46342 -0.000651 0.008153 -0.002469 0.19406 4.97075 8.67183 0.003268 -0.006355 -0.006431 8.25356 4.58025 8.67183 0.003268 0.006355 -0.006431 1.91282 2.41220 8.24810 0.002488 -0.014190 -0.010382 9.97232 7.13880 8.24810 0.002488 0.014190 -0.010382 6.10259 2.30955 8.28342 -0.014450 -0.007425 0.003559 14.16209 7.24145 8.28342 -0.014450 0.007425 0.003559 3.97566 4.12734 7.45435 -0.002940 0.018412 -0.005876 12.03516 5.42366 7.45435 -0.002940 -0.018412 -0.005876 3.84337 0.60677 9.54262 0.001326 0.022201 -0.004840 11.90287 8.94423 9.54262 0.001326 -0.022201 -0.004840 4.15409 1.12753 6.71677 0.003838 0.001312 0.004711 12.21359 8.42347 6.71677 0.003838 -0.001312 0.004711 4.32086 3.37392 10.23302 -0.008208 -0.001599 -0.007880 12.38036 6.17708 10.23302 -0.008208 0.001599 -0.007880 7.76089 6.04236 3.66442 -0.013417 -0.011092 -0.012982 15.82039 3.50864 3.66442 -0.013417 0.011092 -0.012982 7.56357 8.45999 13.71881 0.026644 -0.006295 -0.013510 15.62307 1.09101 13.71881 0.026644 0.006295 -0.013510 4.89305 7.01485 4.39690 -0.002011 0.011651 0.014540 12.95255 2.53615 4.39690 -0.002011 -0.011651 0.014540 4.80498 7.47533 12.68901 -0.014821 0.009907 -0.002220 12.86448 2.07567 12.68901 -0.014821 -0.009907 -0.002220 6.99040 9.04150 3.98074 0.010554 0.003577 -0.007398 15.04990 0.50950 3.98074 0.010554 -0.003577 -0.007398 6.64941 5.42080 13.14058 -0.005497 -0.018480 -0.013952 14.70891 4.13020 13.14058 -0.005497 0.018480 -0.013952 6.07311 8.47082 6.72461 0.002935 -0.019640 -0.002633 14.13261 1.08018 6.72461 0.002935 0.019640 -0.002633 6.29117 6.37519 10.32304 -0.000966 -0.007467 -0.021883 14.35067 3.17581 10.32304 -0.000966 0.007467 -0.021883 8.76915 7.59993 5.75194 -0.021390 0.007104 0.011224 0.70965 1.95107 5.75194 -0.021390 -0.007104 0.011224 8.81410 6.86476 11.66794 -0.001052 0.001350 0.000561 0.75460 2.68624 11.66794 -0.001052 -0.001350 0.000561 6.61688 5.48929 6.21819 -0.002388 -0.011339 0.016692 14.67638 4.06171 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----------------------------------------------------------------------------------- total drift: -0.025749 0.000000 0.025497 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2833382135 eV energy without entropy= -648.2833382135 energy(sigma->0) = -648.28333821 d Force = 0.1937652E-03[ 0.411E-04, 0.346E-03] d Energy = 0.2290129E-03-0.352E-04 d Force =-0.3275383E+01[-0.328E+01,-0.328E+01] d Ewald =-0.3275383E+01-0.308E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.3311248E-03 (-0.4810460E-02) number of electron 480.0000011 magnetization augmentation part 17.4896434 magnetization free energy = -0.640610014896E+03 energy without entropy= -0.640610014896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1048844E-03 (-0.1181106E-03) number of electron 480.0000011 magnetization augmentation part 17.4894559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8460 0.8460 free energy = -0.640610119780E+03 energy without entropy= -0.640610119780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.3807334E-05 (-0.1723663E-05) number of electron 480.0000011 magnetization augmentation part 17.4894559 magnetization free energy = -0.640610115973E+03 energy without entropy= -0.640610115973E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0804 2 -40.0804 3 -39.5602 4 -39.5602 5 -39.0386 6 -39.0386 7 -43.0116 8 -43.0116 9 -43.6491 10 -43.6491 11 -42.7451 12 -42.7451 13 -97.7035 14 -97.7035 15 -97.7548 16 -97.7548 17 -96.5721 18 -96.5721 19 -97.5554 20 -97.5554 21 -96.8536 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----------------------------------------------------------------------------------------------- -.384E+02 0.858E-11 -.114E+03 0.320E-13 -.568E-13 -.171E-12 0.384E+02 0.000E+00 0.114E+03 -.284E-02 0.214E-10 0.863E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.06663 2.22800 4.05928 0.005937 0.002441 0.001292 12.12613 7.32300 4.05928 0.005937 -0.002441 0.001292 1.25514 7.00983 6.47533 0.009000 -0.002611 0.002588 9.31464 2.54117 6.47533 0.009000 0.002611 0.002588 1.41423 7.24337 10.71920 -0.001004 -0.004277 0.006564 9.47373 2.30763 10.71920 -0.001004 0.004277 0.006564 4.03541 2.35600 8.50413 0.007061 0.000461 -0.003866 12.09491 7.19500 8.50413 0.007061 -0.000461 -0.003866 6.80350 7.24877 5.15987 0.021030 0.013243 -0.018174 14.86300 2.30223 5.15987 0.021030 -0.013243 -0.018174 6.79989 7.25098 12.11302 -0.007803 -0.003563 -0.000820 14.85939 2.30002 12.11302 -0.007803 0.003563 -0.000820 11.91413 2.37116 8.41532 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-0.005660 0.013747 1.16891 1.13429 5.42820 0.007694 0.005660 0.013747 9.19697 7.35895 6.61383 0.006784 0.012201 0.006834 1.13747 2.19205 6.61383 0.006784 -0.012201 0.006834 9.44052 7.62642 11.79841 0.001647 -0.008151 0.000690 1.38102 1.92458 11.79841 0.001647 0.008151 0.000690 7.09828 5.28066 7.06163 0.006890 -0.004596 0.004822 15.15778 4.27034 7.06163 0.006890 0.004596 0.004822 7.17773 9.14443 10.22568 0.000241 -0.009298 -0.007604 15.23723 0.40657 10.22568 0.000241 0.009298 -0.007604 6.61019 4.63660 5.71664 -0.000231 0.000905 -0.006799 14.66969 4.91440 5.71664 -0.000231 -0.000905 -0.006799 6.64640 0.42500 11.44861 -0.006741 0.006633 0.004274 14.70590 9.12600 11.44861 -0.006741 -0.006633 0.004274 ----------------------------------------------------------------------------------- total drift: -0.027808 0.000000 0.028386 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2838149162 eV energy without entropy= -648.2838149162 energy(sigma->0) = -648.28381492 d Force = 0.4665041E-03[ 0.445E-03, 0.488E-03] d Energy = 0.4767027E-03-0.102E-04 d Force =-0.2976043E+01[-0.298E+01,-0.298E+01] d Ewald =-0.2976044E+01 0.744E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000477 1 .order -0.000467 -0.000488 -0.000445 (g-gl).g = 0.157E-02 g.g = 0.191E-02 gl.gl = 0.259E-02 g(Force) = 0.191E-02 g(Stress)= 0.000E+00 ortho = 0.172E-03 gamma = 0.60748 trial = 0.24195 opt step = 0.96778 (harmonic = 2.71354) maximal distance =0.00253005 next E = -648.286076 (d E = -0.00274) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.2009256E-07 (-0.4278143E-01) number of electron 480.0000011 magnetization augmentation part 17.4914550 magnetization free energy = -0.640610119760E+03 energy without entropy= -0.640610119760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9205933E-03 (-0.1022388E-02) number of electron 480.0000011 magnetization augmentation part 17.4909977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8241 0.8241 free energy = -0.640611040353E+03 energy without entropy= -0.640611040353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3683502E-04 (-0.1619212E-04) number of electron 480.0000011 magnetization augmentation part 17.4909373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5109 1.0474 1.9743 free energy = -0.640611003518E+03 energy without entropy= -0.640611003518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.8527983E-05 (-0.1702564E-04) number of electron 480.0000011 magnetization augmentation part 17.4913731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 2.2279 1.0140 0.7653 free energy = -0.640610994990E+03 energy without entropy= -0.640610994990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2029163E-05 (-0.2813022E-05) number of electron 480.0000011 magnetization augmentation part 17.4913731 magnetization free energy = -0.640610997019E+03 energy without entropy= -0.640610997019E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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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0.863E+01 -.690E+02 -.118E+03 -.923E+01 0.761E+02 0.121E+03 0.583E+00 -.700E+01 -.288E+01 -.187E-04 0.168E-03 0.270E-03 0.863E+01 0.690E+02 -.118E+03 -.923E+01 -.761E+02 0.121E+03 0.583E+00 0.700E+01 -.288E+01 -.187E-04 -.168E-03 0.270E-03 ----------------------------------------------------------------------------------------------- -.386E+02 0.420E-10 -.114E+03 0.906E-13 -.142E-13 0.995E-13 0.385E+02 0.000E+00 0.114E+03 0.254E-01 0.190E-11 0.307E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.06773 2.22815 4.05832 0.006928 0.002210 0.000735 12.12723 7.32285 4.05832 0.006928 -0.002210 0.000735 1.25704 7.00953 6.47583 0.009121 -0.003620 0.001533 9.31654 2.54147 6.47583 0.009121 0.003620 0.001533 1.41405 7.24267 10.72005 -0.001090 -0.003529 0.006190 9.47355 2.30833 10.72005 -0.001090 0.003529 0.006190 4.03480 2.35663 8.50335 0.002027 -0.000000 -0.003452 12.09430 7.19437 8.50335 0.002027 0.000000 -0.003452 6.80486 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6.80074 8.79598 7.32804 0.014988 0.017138 0.020306 14.86024 0.75502 7.32804 0.014988 -0.017138 0.020306 9.32795 6.06364 11.94043 0.002521 0.001666 0.000813 1.26845 3.48736 11.94043 0.002521 -0.001666 0.000813 9.22982 8.41624 5.42970 0.009269 0.002822 0.007264 1.17032 1.13476 5.42970 0.009269 -0.002822 0.007264 9.19716 7.35976 6.61539 0.005475 0.007724 0.010916 1.13766 2.19124 6.61539 0.005475 -0.007724 0.010916 9.44079 7.62600 11.79849 0.007674 0.005385 0.000201 1.38129 1.92500 11.79849 0.007674 -0.005385 0.000201 7.09870 5.28080 7.06269 0.004893 -0.003852 -0.001614 15.15820 4.27020 7.06269 0.004893 0.003852 -0.001614 7.17746 9.14454 10.22510 -0.001565 -0.006224 -0.003253 15.23696 0.40646 10.22510 -0.001565 0.006224 -0.003253 6.61063 4.63705 5.71734 0.001017 0.000162 -0.006547 14.67013 4.91395 5.71734 0.001017 -0.000162 -0.006547 6.64525 0.42493 11.44821 -0.005608 0.016661 0.004509 14.70475 9.12607 11.44821 -0.005608 -0.016661 0.004509 ----------------------------------------------------------------------------------- total drift: -0.028839 0.000000 0.028524 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2848186428 eV energy without entropy= -648.2848186428 energy(sigma->0) = -648.28481864 d Force = 0.1006299E-02[ 0.678E-03, 0.133E-02] d Energy = 0.1003727E-02 0.257E-05 d Force =-0.8923348E+01[-0.892E+01,-0.893E+01] d Ewald =-0.8923349E+01 0.105E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3753016E-02 (-0.1724906E+00) number of electron 480.0000012 magnetization augmentation part 17.4949851 magnetization free energy = -0.640607241975E+03 energy without entropy= -0.640607241975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3830279E-02 (-0.4214282E-02) number of electron 480.0000012 magnetization augmentation part 17.4941345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8139 0.8139 free energy = -0.640611072254E+03 energy without entropy= -0.640611072254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1582349E-03 (-0.6472932E-04) number of electron 480.0000012 magnetization augmentation part 17.4939957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5105 1.0453 1.9757 free energy = -0.640610914019E+03 energy without entropy= -0.640610914019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4862060E-04 (-0.7250777E-04) number of electron 480.0000012 magnetization augmentation part 17.4947987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3227 2.1911 1.0205 0.7566 free energy = -0.640610865398E+03 energy without entropy= -0.640610865398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6457129E-05 (-0.1206925E-04) number of electron 480.0000012 magnetization augmentation part 17.4946692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 2.4313 1.0329 1.0329 0.8258 free energy = -0.640610871855E+03 energy without entropy= -0.640610871855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1483397E-05 (-0.3406366E-05) number of electron 480.0000012 magnetization augmentation part 17.4946692 magnetization free energy = -0.640610870372E+03 energy without entropy= -0.640610870372E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0808 2 -40.0808 3 -39.5552 4 -39.5552 5 -39.0377 6 -39.0377 7 -43.0060 8 -43.0060 9 -43.6486 10 -43.6486 11 -42.7563 12 -42.7563 13 -97.6964 14 -97.6964 15 -97.7543 16 -97.7543 17 -96.5750 18 -96.5750 19 -97.5553 20 -97.5553 21 -96.8521 22 -96.8521 23 -97.4121 24 -97.4121 25 -96.6756 26 -96.6756 27 -97.8900 28 -97.8900 29 -97.8110 30 -97.8110 31 -79.7039 32 -79.7039 33 -79.1898 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0.114E+03 0.241E-01 0.502E-11 0.364E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.06995 2.22845 4.05639 0.008885 0.001051 0.000825 12.12945 7.32255 4.05639 0.008885 -0.001051 0.000825 1.26083 7.00892 6.47685 0.009988 -0.005685 -0.001873 9.32033 2.54208 6.47685 0.009988 0.005685 -0.001873 1.41369 7.24125 10.72173 -0.000689 -0.002995 0.005288 9.47319 2.30975 10.72173 -0.000689 0.002995 0.005288 4.03357 2.35789 8.50180 -0.007747 -0.001072 -0.002770 12.09307 7.19311 8.50180 -0.007747 0.001072 -0.002770 6.80759 7.25387 5.15991 -0.003630 -0.018909 0.010465 14.86709 2.29713 5.15991 -0.003630 0.018909 0.010465 6.79837 7.25045 12.11233 0.001808 0.007442 -0.009165 14.85787 2.30055 12.11233 0.001808 -0.007442 -0.009165 11.91405 2.37243 8.41419 0.007224 -0.005268 0.001236 3.85455 7.17857 8.41419 0.007224 0.005268 0.001236 2.46351 9.20134 4.59146 0.004457 0.009777 0.000130 10.52301 0.34966 4.59146 0.004457 -0.009777 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9.44133 7.62517 11.79865 0.019534 0.032612 -0.000546 1.38183 1.92583 11.79865 0.019534 -0.032612 -0.000546 7.09955 5.28108 7.06481 0.001337 -0.002800 -0.013602 15.15905 4.26992 7.06481 0.001337 0.002800 -0.013602 7.17693 9.14478 10.22394 -0.004975 -0.000036 0.005290 15.23643 0.40622 10.22394 -0.004975 0.000036 0.005290 6.61152 4.63794 5.71873 0.003454 -0.002736 -0.007006 14.67102 4.91306 5.71873 0.003454 0.002736 -0.007006 6.64296 0.42478 11.44742 -0.003382 0.037490 0.005193 14.70246 9.12622 11.44742 -0.003382 -0.037490 0.005193 ----------------------------------------------------------------------------------- total drift: -0.032314 -0.000000 0.026151 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2849424247 eV energy without entropy= -648.2849424247 energy(sigma->0) = -648.28494242 d Force = 0.1194865E-03[-0.112E-02, 0.136E-02] d Energy = 0.1237819E-03-0.430E-05 d Force =-0.1782517E+02[-0.178E+02,-0.178E+02] d Ewald =-0.1782517E+02 0.120E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3510856E-03 (-0.3512046E-01) number of electron 480.0000012 magnetization augmentation part 17.4928165 magnetization free energy = -0.640610520770E+03 energy without entropy= -0.640610520770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7614878E-03 (-0.8433283E-03) number of electron 480.0000012 magnetization augmentation part 17.4932537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7991 0.7991 free energy = -0.640611282257E+03 energy without entropy= -0.640611282257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3443323E-04 (-0.1318716E-04) number of electron 480.0000012 magnetization augmentation part 17.4932432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4939 1.0470 1.9407 free energy = -0.640611247824E+03 energy without entropy= -0.640611247824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.8365529E-05 (-0.1527329E-04) number of electron 480.0000012 magnetization augmentation part 17.4927464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3138 2.1793 1.0189 0.7432 free energy = -0.640611239459E+03 energy without entropy= -0.640611239459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2155994E-05 (-0.2434500E-05) number of electron 480.0000012 magnetization augmentation part 17.4927464 magnetization free energy = -0.640611241615E+03 energy without entropy= -0.640611241615E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0804 2 -40.0804 3 -39.5559 4 -39.5559 5 -39.0379 6 -39.0379 7 -43.0069 8 -43.0069 9 -43.6482 10 -43.6482 11 -42.7540 12 -42.7540 13 -97.6979 14 -97.6979 15 -97.7541 16 -97.7541 17 -96.5747 18 -96.5747 19 -97.5547 20 -97.5547 21 -96.8528 22 -96.8528 23 -97.4132 24 -97.4132 25 -96.6769 26 -96.6769 27 -97.8909 28 -97.8909 29 -97.8113 30 -97.8113 31 -79.7048 32 -79.7048 33 -79.1901 34 -79.1901 35 -79.0823 36 -79.0823 37 -78.8927 38 -78.8927 39 -79.6431 40 -79.6431 41 -78.4002 42 -78.4002 43 -79.7017 44 -79.7017 45 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0.005164 -0.023408 -0.008981 14.82874 5.02786 12.73068 0.005164 0.023408 -0.008981 7.06974 0.43353 4.27747 -0.006603 0.005691 0.009368 15.12924 9.11747 4.27747 -0.006603 -0.005691 0.009368 5.46952 6.53216 9.80897 -0.030890 0.003671 -0.019518 13.52902 3.01884 9.80897 -0.030890 -0.003671 -0.019518 5.40460 7.99817 7.30407 -0.005852 0.005756 -0.002030 13.46410 1.55283 7.30407 -0.005852 -0.005756 -0.002030 6.85490 5.73637 9.82849 0.004885 -0.015936 -0.011175 14.91440 3.81463 9.82849 0.004885 0.015936 -0.011175 6.80091 8.79650 7.32919 0.028924 0.023814 0.030907 14.86041 0.75450 7.32919 0.028924 -0.023814 0.030907 9.32844 6.06425 11.94076 0.001438 -0.005150 0.000358 1.26894 3.48675 11.94076 0.001438 0.005150 0.000358 9.23138 8.41572 5.43134 0.011582 0.012632 -0.000105 1.17188 1.13528 5.43134 0.011582 -0.012632 -0.000105 9.19736 7.36065 6.61710 0.004489 0.002807 0.015617 1.13786 2.19035 6.61710 0.004489 -0.002807 0.015617 9.44109 7.62554 11.79858 0.014224 0.020107 -0.000337 1.38159 1.92546 11.79858 0.014224 -0.020107 -0.000337 7.09916 5.28095 7.06385 0.002885 -0.003336 -0.008329 15.15866 4.27005 7.06385 0.002885 0.003336 -0.008329 7.17717 9.14467 10.22446 -0.003262 -0.002763 0.000930 15.23667 0.40633 10.22446 -0.003262 0.002763 0.000930 6.61112 4.63754 5.71810 0.002423 -0.001800 -0.007000 14.67062 4.91346 5.71810 0.002423 0.001800 -0.007000 6.64400 0.42485 11.44778 -0.004422 0.028145 0.004745 14.70350 9.12615 11.44778 -0.004422 -0.028145 0.004745 ----------------------------------------------------------------------------------- total drift: -0.036572 0.000000 0.031702 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2851997011 eV energy without entropy= -648.2851997011 energy(sigma->0) = -648.28519970 d Force = 0.2426020E-03[-0.197E-04, 0.505E-03] d Energy = 0.2572763E-03-0.147E-04 d Force = 0.8048336E+01[ 0.805E+01, 0.805E+01] d Ewald = 0.8048337E+01-0.748E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.2517229E-03 (-0.4295778E-02) number of electron 480.0000012 magnetization augmentation part 17.4923086 magnetization free energy = -0.640611491182E+03 energy without entropy= -0.640611491182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.9114187E-04 (-0.1006694E-03) number of electron 480.0000012 magnetization augmentation part 17.4922528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7712 0.7712 free energy = -0.640611582323E+03 energy without entropy= -0.640611582323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5369053E-05 (-0.1251512E-05) number of electron 480.0000012 magnetization augmentation part 17.4922528 magnetization free energy = -0.640611576954E+03 energy without entropy= -0.640611576954E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0805 2 -40.0805 3 -39.5559 4 -39.5559 5 -39.0379 6 -39.0379 7 -43.0071 8 -43.0071 9 -43.6480 10 -43.6480 11 -42.7535 12 -42.7535 13 -97.6978 14 -97.6978 15 -97.7544 16 -97.7544 17 -96.5746 18 -96.5746 19 -97.5547 20 -97.5547 21 -96.8530 22 -96.8530 23 -97.4131 24 -97.4131 25 -96.6771 26 -96.6771 27 -97.8911 28 -97.8911 29 -97.8113 30 -97.8113 31 -79.7050 32 -79.7050 33 -79.1901 34 -79.1901 35 -79.0829 36 -79.0829 37 -78.8923 38 -78.8923 39 -79.6429 40 -79.6429 41 -78.4003 42 -78.4003 43 -79.7014 44 -79.7014 45 -79.1757 46 -79.1757 47 -79.5152 48 -79.5152 49 -78.7194 50 -78.7194 51 -80.1574 52 -80.1574 53 -78.8840 54 -78.8840 55 -79.7661 56 -79.7661 57 -78.8475 58 -78.8475 59 -79.4784 60 -79.4784 61 -78.6709 62 -78.6709 63 -79.3723 64 -79.3723 65 -78.6527 66 -78.6527 67 -42.8963 68 -42.8963 69 -42.9963 70 -42.9963 71 -42.7445 72 -42.7445 73 -42.7305 74 -42.7305 75 -42.4744 76 -42.4744 77 -42.0423 78 -42.0423 79 -42.6316 80 -42.6316 81 -42.5008 82 -42.5008 83 -41.5312 84 -41.5312 85 -43.0586 86 -43.0586 87 -41.6467 88 -41.6467 89 -43.1885 90 -43.1885 91 -42.6382 92 -42.6382 93 -43.0939 94 -43.0939 95 -43.3060 96 -43.3060 97 -43.0442 98 -43.0442 99 -42.7919 100 -42.7919 101 -42.2105 102 -42.2105 103 -41.9532 104 -41.9532 105 -43.0325 106 -43.0325 107 -42.8219 108 -42.8219 109 -44.0533 110 -44.0533 111 -42.0724 112 -42.0724 113 -43.4612 114 -43.4612 115 -42.4372 116 -42.4372 117 -42.8293 118 -42.8293 119 -42.3958 120 -42.3958 121 -42.9659 122 -42.9659 123 -42.0310 124 -42.0310 125 -42.9122 126 -42.9122 127 -42.8653 128 -42.8653 129 -41.9925 130 -41.9925 131 -42.7321 132 -42.7321 133 -42.3393 134 -42.3393 135 -42.8456 136 -42.8456 137 -41.9394 138 -41.9394 E-fermi : -3.9501 XC(G=0): -3.6499 alpha+bet : -2.6498 Fermi energy: -3.9501361164 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8004 2.00000 2 -32.8004 2.00000 3 -32.2727 2.00000 4 -32.2727 2.00000 5 -31.7570 2.00000 6 -31.7570 2.00000 7 -24.7930 2.00000 8 -24.7924 2.00000 9 -24.4702 2.00000 10 -24.4338 2.00000 11 -24.4221 2.00000 12 -24.3780 2.00000 13 -24.3365 2.00000 14 -24.3321 2.00000 15 -24.1848 2.00000 16 -24.1735 2.00000 17 -24.0865 2.00000 18 -24.0852 2.00000 19 -23.9761 2.00000 20 -23.9684 2.00000 21 -23.9511 2.00000 22 -23.9435 2.00000 23 -23.8679 2.00000 24 -23.8678 2.00000 25 -23.8535 2.00000 26 -23.8524 2.00000 27 -23.6790 2.00000 28 -23.6789 2.00000 29 -23.5858 2.00000 30 -23.5854 2.00000 31 -23.4723 2.00000 32 -23.4723 2.00000 33 -23.4585 2.00000 34 -23.4584 2.00000 35 -23.2776 2.00000 36 -23.2773 2.00000 37 -23.2419 2.00000 38 -23.2392 2.00000 39 -23.2047 2.00000 40 -23.2023 2.00000 41 -22.9219 2.00000 42 -22.9217 2.00000 43 -17.5237 2.00000 44 -17.5204 2.00000 45 -17.4401 2.00000 46 -17.4340 2.00000 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1.3793 0.00000 247 1.6004 0.00000 248 1.6507 0.00000 249 1.7203 0.00000 250 1.7989 0.00000 251 2.0374 0.00000 252 2.0910 0.00000 253 2.1565 0.00000 254 2.2452 0.00000 255 2.3199 0.00000 256 2.3269 0.00000 257 2.3746 0.00000 258 2.3964 0.00000 259 2.4022 0.00000 260 2.5481 0.00000 261 2.5619 0.00000 262 2.5811 0.00000 263 2.6404 0.00000 264 2.6428 0.00000 265 2.7243 0.00000 266 2.7353 0.00000 267 2.7886 0.00000 268 2.8643 0.00000 269 2.8706 0.00000 270 2.9655 0.00000 271 2.9832 0.00000 272 2.9845 0.00000 273 3.0348 0.00000 274 3.0793 0.00000 275 3.1395 0.00000 276 3.1606 0.00000 277 3.1819 0.00000 278 3.2016 0.00000 279 3.2161 0.00000 280 3.2413 0.00000 281 3.3030 0.00000 282 3.3232 0.00000 283 3.3464 0.00000 284 3.3609 0.00000 285 3.3767 0.00000 286 3.4093 0.00000 287 3.4277 0.00000 288 3.4623 0.00000 289 3.4635 0.00000 290 3.4973 0.00000 291 3.5512 0.00000 292 3.6296 0.00000 293 3.6583 0.00000 294 3.6964 0.00000 295 3.7008 0.00000 296 3.7427 0.00000 297 3.7657 0.00000 298 3.7842 0.00000 299 3.8253 0.00000 300 3.8354 0.00000 301 3.8491 0.00000 302 3.8797 0.00000 303 3.8869 0.00000 304 3.8917 0.00000 305 3.9596 0.00000 306 3.9940 0.00000 307 4.0145 0.00000 308 4.0695 0.00000 309 4.0772 0.00000 310 4.1034 0.00000 311 4.1249 0.00000 312 4.1508 0.00000 313 4.1994 0.00000 314 4.2479 0.00000 315 4.2777 0.00000 316 4.2998 0.00000 317 4.3154 0.00000 318 4.3291 0.00000 319 4.3530 0.00000 320 4.3818 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.8004 2.00000 2 -32.8004 2.00000 3 -32.2727 2.00000 4 -32.2727 2.00000 5 -31.7570 2.00000 6 -31.7570 2.00000 7 -24.7928 2.00000 8 -24.7923 2.00000 9 -24.4683 2.00000 10 -24.4328 2.00000 11 -24.4238 2.00000 12 -24.3787 2.00000 13 -24.3358 2.00000 14 -24.3334 2.00000 15 -24.1869 2.00000 16 -24.1745 2.00000 17 -24.0855 2.00000 18 -24.0848 2.00000 19 -23.9731 2.00000 20 -23.9697 2.00000 21 -23.9501 2.00000 22 -23.9437 2.00000 23 -23.8676 2.00000 24 -23.8675 2.00000 25 -23.8541 2.00000 26 -23.8529 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0.001255 0.017391 0.007426 4.05929 5.00901 7.88396 -0.008825 -0.005015 -0.013609 12.11879 4.54199 7.88396 -0.008825 0.005015 -0.013609 3.85208 9.23847 9.19391 0.005148 -0.003314 -0.017181 11.91158 0.31253 9.19391 0.005148 0.003314 -0.017181 11.82252 5.60142 10.83290 0.004275 0.010746 -0.019092 3.76302 3.94958 10.83290 0.004275 -0.010746 -0.019092 11.50765 8.98594 6.30506 0.009112 -0.005143 0.001669 3.44815 0.56506 6.30506 0.009112 0.005143 0.001669 5.06608 3.05402 10.80740 0.006157 -0.010794 0.000878 13.12558 6.49698 10.80740 0.006157 0.010794 0.000878 4.94830 0.54538 6.70885 -0.008159 0.002435 -0.002235 13.00780 9.00562 6.70885 -0.008159 -0.002435 -0.002235 0.42537 0.81480 13.50590 0.034218 -0.012733 -0.011016 8.48487 8.73620 13.50590 0.034218 0.012733 -0.011016 0.59813 3.73264 4.01659 -0.010208 0.002230 0.005020 8.65763 5.81836 4.01659 -0.010208 -0.002230 0.005020 7.36551 5.16432 3.49613 -0.015472 -0.020172 -0.000741 15.42501 4.38668 3.49613 -0.015472 0.020172 -0.000741 7.08675 9.29532 13.87880 0.003791 0.001543 0.000366 15.14625 0.25568 13.87880 0.003791 -0.001543 0.000366 12.36401 3.32253 4.52289 0.006746 -0.014550 -0.000299 4.30451 6.22847 4.52289 0.006746 0.014550 -0.000299 12.29137 1.27494 12.63154 -0.008325 -0.004020 0.000844 4.23187 8.27606 12.63154 -0.008325 0.004020 0.000844 4.18798 6.69871 12.58822 -0.010075 -0.002518 -0.003493 12.24748 2.85229 12.58822 -0.010075 0.002518 -0.003493 4.27018 7.77480 4.33267 -0.004300 0.009432 0.003086 12.32968 1.77620 4.33267 -0.004300 -0.009432 0.003086 5.83566 5.33499 13.66690 -0.024939 -0.002447 0.012928 13.89516 4.21601 13.66690 -0.024939 0.002447 0.012928 7.57476 8.97771 3.20747 0.022796 -0.000410 -0.017443 15.63426 0.57329 3.20747 0.022796 0.000410 -0.017443 6.76903 4.52309 12.73049 0.006065 -0.022364 -0.009376 14.82853 5.02791 12.73049 0.006065 0.022364 -0.009376 7.07002 0.43386 4.27777 -0.006611 0.006920 0.009738 15.12952 9.11714 4.27777 -0.006611 -0.006920 0.009738 5.46951 6.53205 9.80890 -0.024703 0.002535 -0.015658 13.52901 3.01895 9.80890 -0.024703 -0.002535 -0.015658 5.40480 7.99827 7.30435 -0.007554 0.004545 -0.002040 13.46430 1.55273 7.30435 -0.007554 -0.004545 -0.002040 6.85496 5.73616 9.82850 0.004502 -0.015185 -0.010546 14.91446 3.81484 9.82850 0.004502 0.015185 -0.010546 6.80108 8.79674 7.32963 0.021936 0.020461 0.023774 14.86058 0.75426 7.32963 0.021936 -0.020461 0.023774 9.32858 6.06440 11.94085 0.000539 -0.006871 0.000330 1.26908 3.48660 11.94085 0.000539 0.006871 0.000330 9.23184 8.41564 5.43178 0.009525 0.011156 -0.000819 1.17234 1.13536 5.43178 0.009525 -0.011156 -0.000819 9.19744 7.36090 6.61763 0.003437 0.001820 0.015514 1.13794 2.19010 6.61763 0.003437 -0.001820 0.015514 9.44123 7.62551 11.79860 0.010511 0.017924 -0.001407 1.38173 1.92549 11.79860 0.010511 -0.017924 -0.001407 7.09930 5.28098 7.06413 0.003797 -0.003657 -0.007458 15.15880 4.27002 7.06413 0.003797 0.003657 -0.007458 7.17708 9.14469 10.22429 -0.003273 -0.002295 0.001541 15.23658 0.40631 10.22429 -0.003273 0.002295 0.001541 6.61126 4.63766 5.71828 0.002638 0.001419 -0.004916 14.67076 4.91334 5.71828 0.002638 -0.001419 -0.004916 6.64364 0.42495 11.44768 -0.003508 0.022292 0.001854 14.70314 9.12605 11.44768 -0.003508 -0.022292 0.001854 ----------------------------------------------------------------------------------- total drift: -0.034009 0.000000 0.028693 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2855139345 eV energy without entropy= -648.2855139345 energy(sigma->0) = -648.28551393 d Force = 0.3183508E-03[ 0.285E-03, 0.352E-03] d Energy = 0.3142335E-03 0.412E-05 d Force =-0.2636292E+01[-0.264E+01,-0.264E+01] d Ewald =-0.2636292E+01-0.136E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000314 1 .order -0.000318 -0.000352 -0.000285 (g-gl).g = 0.456E-02 g.g = 0.386E-02 gl.gl = 0.191E-02 g(Force) = 0.386E-02 g(Stress)= 0.000E+00 ortho = 0.301E-04 gamma = 2.38379 trial = 0.08958 opt step = 0.35833 (harmonic = 0.46703) maximal distance =0.00240133 next E = -648.286118 (d E = -0.00092) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.1900897E-03 (-0.3834706E-01) number of electron 480.0000012 magnetization augmentation part 17.4904872 magnetization free energy = -0.640611392234E+03 energy without entropy= -0.640611392234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.8257411E-03 (-0.9137420E-03) number of electron 480.0000012 magnetization augmentation part 17.4901859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8126 0.8126 free energy = -0.640612217975E+03 energy without entropy= -0.640612217975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3872867E-04 (-0.1378265E-04) number of electron 480.0000012 magnetization augmentation part 17.4903903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5393 1.0388 2.0398 free energy = -0.640612179246E+03 energy without entropy= -0.640612179246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.9191273E-05 (-0.1729941E-04) number of electron 480.0000012 magnetization augmentation part 17.4904666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3158 2.1827 1.0296 0.7351 free energy = -0.640612170055E+03 energy without entropy= -0.640612170055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1586413E-05 (-0.2765587E-05) number of electron 480.0000012 magnetization augmentation part 17.4904666 magnetization free energy = -0.640612171641E+03 energy without entropy= -0.640612171641E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0806 2 -40.0806 3 -39.5552 4 -39.5552 5 -39.0382 6 -39.0382 7 -43.0074 8 -43.0074 9 -43.6457 10 -43.6457 11 -42.7521 12 -42.7521 13 -97.6966 14 -97.6966 15 -97.7553 16 -97.7553 17 -96.5744 18 -96.5744 19 -97.5534 20 -97.5534 21 -96.8545 22 -96.8545 23 -97.4132 24 -97.4132 25 -96.6789 26 -96.6789 27 -97.8914 28 -97.8914 29 -97.8101 30 -97.8101 31 -79.7038 32 -79.7038 33 -79.1913 34 -79.1913 35 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117 -42.8276 118 -42.8276 119 -42.3943 120 -42.3943 121 -42.9532 122 -42.9532 123 -42.0301 124 -42.0301 125 -42.9108 126 -42.9108 127 -42.8609 128 -42.8609 129 -41.9878 130 -41.9878 131 -42.7280 132 -42.7280 133 -42.3385 134 -42.3385 135 -42.8386 136 -42.8386 137 -41.9334 138 -41.9334 E-fermi : -3.9485 XC(G=0): -3.6439 alpha+bet : -2.6498 Fermi energy: -3.9485231815 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8005 2.00000 2 -32.8005 2.00000 3 -32.2720 2.00000 4 -32.2720 2.00000 5 -31.7573 2.00000 6 -31.7573 2.00000 7 -24.7924 2.00000 8 -24.7919 2.00000 9 -24.4675 2.00000 10 -24.4307 2.00000 11 -24.4199 2.00000 12 -24.3761 2.00000 13 -24.3340 2.00000 14 -24.3290 2.00000 15 -24.1822 2.00000 16 -24.1707 2.00000 17 -24.0829 2.00000 18 -24.0816 2.00000 19 -23.9730 2.00000 20 -23.9657 2.00000 21 -23.9460 2.00000 22 -23.9387 2.00000 23 -23.8639 2.00000 24 -23.8639 2.00000 25 -23.8555 2.00000 26 -23.8545 2.00000 27 -23.6764 2.00000 28 -23.6763 2.00000 29 -23.5836 2.00000 30 -23.5833 2.00000 31 -23.4730 2.00000 32 -23.4730 2.00000 33 -23.4566 2.00000 34 -23.4565 2.00000 35 -23.2744 2.00000 36 -23.2741 2.00000 37 -23.2390 2.00000 38 -23.2364 2.00000 39 -23.2020 2.00000 40 -23.1995 2.00000 41 -22.9246 2.00000 42 -22.9244 2.00000 43 -17.5241 2.00000 44 -17.5207 2.00000 45 -17.4395 2.00000 46 -17.4334 2.00000 47 -17.3662 2.00000 48 -17.3659 2.00000 49 -17.2821 2.00000 50 -17.2734 2.00000 51 -17.1897 2.00000 52 -17.1859 2.00000 53 -17.0093 2.00000 54 -16.9995 2.00000 55 -16.4174 2.00000 56 -16.4172 2.00000 57 -16.3375 2.00000 58 -16.3372 2.00000 59 -16.2650 2.00000 60 -16.2606 2.00000 61 -16.2062 2.00000 62 -16.2051 2.00000 63 -16.1766 2.00000 64 -16.1722 2.00000 65 -16.1570 2.00000 66 -16.1536 2.00000 67 -15.7499 2.00000 68 -15.7458 2.00000 69 -15.7378 2.00000 70 -15.7369 2.00000 71 -15.7028 2.00000 72 -15.6981 2.00000 73 -15.2365 2.00000 74 -15.2359 2.00000 75 -15.2080 2.00000 76 -15.2070 2.00000 77 -15.1767 2.00000 78 -15.1748 2.00000 79 -12.5279 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2.00000 179 -5.8095 2.00000 180 -5.7096 2.00000 181 -5.6857 2.00000 182 -5.6854 2.00000 183 -5.6687 2.00000 184 -5.6543 2.00000 185 -5.6456 2.00000 186 -5.6335 2.00000 187 -5.6114 2.00000 188 -5.6062 2.00000 189 -5.5772 2.00000 190 -5.5565 2.00000 191 -5.5478 2.00000 192 -5.5344 2.00000 193 -5.5263 2.00000 194 -5.5035 2.00000 195 -5.4818 2.00000 196 -5.4704 2.00000 197 -5.4676 2.00000 198 -5.4327 2.00000 199 -5.4304 2.00000 200 -5.4101 2.00000 201 -5.4081 2.00000 202 -5.3916 2.00000 203 -5.3861 2.00000 204 -5.3776 2.00000 205 -5.3640 2.00000 206 -5.3625 2.00000 207 -5.3615 2.00000 208 -5.3366 2.00000 209 -5.3100 2.00000 210 -5.3081 2.00000 211 -5.2785 2.00000 212 -5.2663 2.00000 213 -5.2550 2.00000 214 -5.2356 2.00000 215 -5.2078 2.00000 216 -5.2022 2.00000 217 -5.1851 2.00000 218 -5.1819 2.00000 219 -5.1625 2.00000 220 -5.1239 2.00000 221 -5.0118 2.00000 222 -4.9809 2.00000 223 -4.7772 2.00000 224 -4.7408 2.00000 225 -4.6267 2.00000 226 -4.6070 2.00000 227 -4.5635 2.00000 228 -4.5572 2.00000 229 -4.5036 2.00000 230 -4.4731 2.00000 231 -4.4521 2.00000 232 -4.4394 2.00000 233 -4.3904 2.00000 234 -4.3650 2.00000 235 -4.2954 2.00000 236 -4.2899 2.00000 237 -4.2466 2.00000 238 -4.2036 2.00000 239 -4.1912 2.00000 240 -4.1820 2.00000 241 -0.1046 0.00000 242 0.5468 0.00000 243 0.7111 0.00000 244 0.8481 0.00000 245 1.3037 0.00000 246 1.3793 0.00000 247 1.6005 0.00000 248 1.6495 0.00000 249 1.7206 0.00000 250 1.8000 0.00000 251 2.0368 0.00000 252 2.0890 0.00000 253 2.1602 0.00000 254 2.2482 0.00000 255 2.3211 0.00000 256 2.3306 0.00000 257 2.3765 0.00000 258 2.3974 0.00000 259 2.4040 0.00000 260 2.5489 0.00000 261 2.5662 0.00000 262 2.5815 0.00000 263 2.6418 0.00000 264 2.6449 0.00000 265 2.7251 0.00000 266 2.7379 0.00000 267 2.7893 0.00000 268 2.8737 0.00000 269 2.8741 0.00000 270 2.9709 0.00000 271 2.9861 0.00000 272 2.9876 0.00000 273 3.0362 0.00000 274 3.0792 0.00000 275 3.1419 0.00000 276 3.1616 0.00000 277 3.1839 0.00000 278 3.2025 0.00000 279 3.2178 0.00000 280 3.2418 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-.184E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.07040 2.22852 4.05614 0.007780 0.000511 0.000798 12.12990 7.32248 4.05614 0.007780 -0.000511 0.000798 1.26152 7.00876 6.47697 0.009610 -0.006182 -0.002067 9.32102 2.54224 6.47697 0.009610 0.006182 -0.002067 1.41362 7.24100 10.72207 0.000301 -0.002630 0.004817 9.47312 2.31000 10.72207 0.000301 0.002630 0.004817 4.03335 2.35804 8.50153 -0.009379 -0.001369 -0.001553 12.09285 7.19296 8.50153 -0.009379 0.001369 -0.001553 6.80803 7.25416 5.15996 -0.005026 -0.020545 0.014838 14.86753 2.29684 5.15996 -0.005026 0.020545 0.014838 6.79821 7.25047 12.11215 0.003073 0.008224 -0.008146 14.85771 2.30053 12.11215 0.003073 -0.008224 -0.008146 11.91416 2.37246 8.41408 0.006786 -0.004695 0.004081 3.85466 7.17854 8.41408 0.006786 0.004695 0.004081 2.46385 9.20145 4.59137 0.003982 0.009265 -0.000668 10.52335 0.34955 4.59137 0.003982 -0.009265 -0.000668 2.84790 5.06028 12.27498 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5.42144 7.45077 -0.000814 0.015111 0.009011 3.84244 0.60870 9.53989 -0.008429 -0.017293 0.006475 11.90194 8.94230 9.53989 -0.008429 0.017293 0.006475 4.15284 1.12993 6.71462 -0.004354 0.006811 -0.000368 12.21234 8.42107 6.71462 -0.004354 -0.006811 -0.000368 4.31660 3.37402 10.23136 0.005068 0.000420 -0.002263 12.37610 6.17698 10.23136 0.005068 -0.000420 -0.002263 7.76329 6.04723 3.66803 0.010180 0.010505 -0.016876 15.82279 3.50377 3.66803 0.010180 -0.010505 -0.016876 7.56394 8.46069 13.71923 -0.011488 -0.008272 -0.019568 15.62344 1.09031 13.71923 -0.011488 0.008272 -0.019568 4.89555 7.01674 4.39993 0.014916 0.002633 0.011243 12.95505 2.53426 4.39993 0.014916 -0.002633 0.011243 4.80354 7.47549 12.68744 0.009028 0.001896 -0.001138 12.86304 2.07551 12.68744 0.009028 -0.001896 -0.001138 6.99340 9.04539 3.98451 0.006567 -0.000091 -0.004876 15.05290 0.50561 3.98451 0.006567 0.000091 -0.004876 6.64653 5.42080 13.13595 -0.004558 0.015172 0.006024 14.70603 4.13020 13.13595 -0.004558 -0.015172 0.006024 6.07514 8.47213 6.72828 0.011895 -0.011604 -0.008983 14.13464 1.07887 6.72828 0.011895 0.011604 -0.008983 6.29326 6.37571 10.32050 -0.000654 0.011991 0.009495 14.35276 3.17529 10.32050 -0.000654 -0.011991 0.009495 8.77151 7.60015 5.75611 -0.000822 0.016083 0.017664 0.71201 1.95085 5.75611 -0.000822 -0.016083 0.017664 8.81490 6.86479 11.66590 -0.005499 0.001975 0.009128 0.75540 2.68621 11.66590 -0.005499 -0.001975 0.009128 6.61941 5.49058 6.22145 -0.006668 0.004368 -0.000139 14.67891 4.06042 6.22145 -0.006668 -0.004368 -0.000139 6.70411 9.05353 11.08067 0.002163 -0.007219 0.008593 14.76361 0.49747 11.08067 0.002163 0.007219 0.008593 9.49812 6.31536 8.54581 -0.002651 0.012739 -0.006765 1.43862 3.23564 8.54581 -0.002651 -0.012739 -0.006765 9.48831 7.90977 8.65154 -0.002007 -0.003920 0.004102 1.42881 1.64123 8.65154 -0.002007 0.003920 0.004102 6.60590 3.12205 8.51873 0.001670 -0.004294 -0.001206 14.66540 6.42895 8.51873 0.001670 0.004294 -0.001206 6.69910 1.56152 8.51235 -0.008127 0.002870 0.001741 14.75860 7.98948 8.51235 -0.008127 -0.002870 0.001741 11.59612 5.24833 6.57496 0.012668 -0.017190 0.021080 3.53662 4.30267 6.57496 0.012668 0.017190 0.021080 11.55903 8.99650 10.47390 -0.000336 -0.025672 0.015936 3.49953 0.55450 10.47390 -0.000336 0.025672 0.015936 4.05809 5.00913 7.88415 -0.014298 -0.010948 -0.027920 12.11759 4.54187 7.88415 -0.014298 0.010948 -0.027920 3.85107 9.23889 9.19336 0.008051 -0.003870 -0.024022 11.91057 0.31211 9.19336 0.008051 0.003870 -0.024022 11.82194 5.60185 10.83275 -0.011524 -0.003593 -0.008104 3.76244 3.94915 10.83275 -0.011524 0.003593 -0.008104 11.50783 8.98550 6.30385 0.007761 -0.001605 0.000505 3.44833 0.56550 6.30385 0.007761 0.001605 0.000505 5.06491 3.05407 10.80730 -0.000242 -0.009343 -0.007686 13.12441 6.49693 10.80730 -0.000242 0.009343 -0.007686 4.94854 0.54686 6.70852 -0.010473 0.000292 -0.002537 13.00804 9.00414 6.70852 -0.010473 -0.000292 -0.002537 0.42536 0.81429 13.50469 0.003590 -0.002628 -0.003316 8.48486 8.73671 13.50469 0.003590 0.002628 -0.003316 0.59884 3.73156 4.01701 0.000773 0.005594 0.009694 8.65834 5.81944 4.01701 0.000773 -0.005594 0.009694 7.36590 5.16559 3.49628 -0.003812 0.004297 0.005179 15.42540 4.38541 3.49628 -0.003812 -0.004297 0.005179 7.08650 9.29548 13.87838 0.002205 0.001583 0.000814 15.14600 0.25552 13.87838 0.002205 -0.001583 0.000814 12.36488 3.32230 4.52266 0.003804 -0.012726 0.001144 4.30538 6.22870 4.52266 0.003804 0.012726 0.001144 12.29154 1.27441 12.63124 -0.008217 0.003369 0.000717 4.23204 8.27659 12.63124 -0.008217 -0.003369 0.000717 4.18778 6.69837 12.58818 -0.005197 0.010215 -0.002693 12.24728 2.85263 12.58818 -0.005197 -0.010215 -0.002693 4.27102 7.77552 4.33287 0.003091 -0.003680 0.005128 12.33052 1.77548 4.33287 0.003091 0.003680 0.005128 5.83484 5.33481 13.66601 -0.004263 0.002516 -0.000197 13.89434 4.21619 13.66601 -0.004263 -0.002516 -0.000197 7.57616 8.97828 3.20859 0.006564 0.002493 0.004410 15.63566 0.57272 3.20859 0.006564 -0.002493 0.004410 6.76840 4.52293 12.72992 0.008264 -0.019474 -0.011326 14.82790 5.02807 12.72992 0.008264 0.019474 -0.011326 7.07087 0.43485 4.27868 -0.006283 0.011827 0.011827 15.13037 9.11615 4.27868 -0.006283 -0.011827 0.011827 5.46947 6.53173 9.80866 -0.005674 -0.000656 -0.004455 13.52897 3.01927 9.80866 -0.005674 0.000656 -0.004455 5.40542 7.99856 7.30520 -0.012896 0.000355 -0.001631 13.46492 1.55244 7.30520 -0.012896 -0.000355 -0.001631 6.85515 5.73550 9.82853 0.003889 -0.013096 -0.009256 14.91465 3.81550 9.82853 0.003889 0.013096 -0.009256 6.80160 8.79747 7.33095 0.000752 0.010964 0.003012 14.86110 0.75353 7.33095 0.000752 -0.010964 0.003012 9.32899 6.06482 11.94111 -0.002090 -0.011894 -0.000122 1.26949 3.48618 11.94111 -0.002090 0.011894 -0.000122 9.23324 8.41539 5.43310 0.003621 0.006414 -0.002235 1.17374 1.13561 5.43310 0.003621 -0.006414 -0.002235 9.19766 7.36166 6.61921 0.000119 -0.001292 0.016133 1.13816 2.18934 6.61921 0.000119 0.001292 0.016133 9.44165 7.62540 11.79867 -0.000740 0.010779 -0.005048 1.38215 1.92560 11.79867 -0.000740 -0.010779 -0.005048 7.09971 5.28106 7.06496 0.006944 -0.004345 -0.004073 15.15921 4.26994 7.06496 0.006944 0.004345 -0.004073 7.17680 9.14476 10.22379 -0.003627 -0.000827 0.002888 15.23630 0.40624 10.22379 -0.003627 0.000827 0.002888 6.61168 4.63803 5.71880 0.003579 0.011385 0.001817 14.67118 4.91297 5.71880 0.003579 -0.011385 0.001817 6.64257 0.42525 11.44739 -0.001152 0.004354 -0.007429 14.70207 9.12575 11.44739 -0.001152 -0.004354 -0.007429 ----------------------------------------------------------------------------------- total drift: -0.022371 0.000000 0.026606 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2860459893 eV energy without entropy= -648.2860459893 energy(sigma->0) = -648.28604599 d Force = 0.5377559E-03[ 0.222E-03, 0.854E-03] d Energy = 0.5320548E-03 0.570E-05 d Force =-0.7905298E+01[-0.790E+01,-0.791E+01] d Ewald =-0.7905298E+01-0.463E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.3950962E-04 (-0.4779386E-02) number of electron 480.0000013 magnetization augmentation part 17.4898232 magnetization free energy = -0.640612130545E+03 energy without entropy= -0.640612130545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1090625E-03 (-0.1207047E-03) number of electron 480.0000013 magnetization augmentation part 17.4896953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8159 0.8159 free energy = -0.640612239608E+03 energy without entropy= -0.640612239608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4383830E-05 (-0.1573231E-05) number of electron 480.0000013 magnetization augmentation part 17.4896953 magnetization free energy = -0.640612235224E+03 energy without entropy= -0.640612235224E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0807 2 -40.0807 3 -39.5550 4 -39.5550 5 -39.0382 6 -39.0382 7 -43.0075 8 -43.0075 9 -43.6451 10 -43.6451 11 -42.7518 12 -42.7518 13 -97.6964 14 -97.6964 15 -97.7554 16 -97.7554 17 -96.5746 18 -96.5746 19 -97.5534 20 -97.5534 21 -96.8548 22 -96.8548 23 -97.4128 24 -97.4128 25 -96.6791 26 -96.6791 27 -97.8917 28 -97.8917 29 -97.8103 30 -97.8103 31 -79.7026 32 -79.7026 33 -79.1926 34 -79.1926 35 -79.0810 36 -79.0810 37 -78.8927 38 -78.8927 39 -79.6433 40 -79.6433 41 -78.4021 42 -78.4021 43 -79.7025 44 -79.7025 45 -79.1740 46 -79.1740 47 -79.5127 48 -79.5127 49 -78.7180 50 -78.7180 51 -80.1594 52 -80.1594 53 -78.8845 54 -78.8845 55 -79.7601 56 -79.7601 57 -78.8462 58 -78.8462 59 -79.4767 60 -79.4767 61 -78.6690 62 -78.6690 63 -79.3643 64 -79.3643 65 -78.6510 66 -78.6510 67 -42.8878 68 -42.8878 69 -42.9941 70 -42.9941 71 -42.7523 72 -42.7523 73 -42.7326 74 -42.7326 75 -42.4734 76 -42.4734 77 -42.0447 78 -42.0447 79 -42.6268 80 -42.6268 81 -42.5013 82 -42.5013 83 -41.5418 84 -41.5418 85 -43.0591 86 -43.0591 87 -41.6440 88 -41.6440 89 -43.1893 90 -43.1893 91 -42.6251 92 -42.6251 93 -43.0975 94 -43.0975 95 -43.2980 96 -43.2980 97 -43.0427 98 -43.0427 99 -42.7922 100 -42.7922 101 -42.2079 102 -42.2079 103 -41.9475 104 -41.9475 105 -43.0253 106 -43.0253 107 -42.8137 108 -42.8137 109 -44.0460 110 -44.0460 111 -42.0719 112 -42.0719 113 -43.4640 114 -43.4640 115 -42.4279 116 -42.4279 117 -42.8274 118 -42.8274 119 -42.3941 120 -42.3941 121 -42.9490 122 -42.9490 123 -42.0301 124 -42.0301 125 -42.9099 126 -42.9099 127 -42.8606 128 -42.8606 129 -41.9860 130 -41.9860 131 -42.7280 132 -42.7280 133 -42.3385 134 -42.3385 135 -42.8355 136 -42.8355 137 -41.9309 138 -41.9309 E-fermi : -3.9498 XC(G=0): -3.6464 alpha+bet : -2.6498 Fermi energy: -3.9497534383 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8006 2.00000 2 -32.8006 2.00000 3 -32.2718 2.00000 4 -32.2718 2.00000 5 -31.7573 2.00000 6 -31.7573 2.00000 7 -24.7920 2.00000 8 -24.7915 2.00000 9 -24.4666 2.00000 10 -24.4298 2.00000 11 -24.4192 2.00000 12 -24.3757 2.00000 13 -24.3333 2.00000 14 -24.3279 2.00000 15 -24.1813 2.00000 16 -24.1699 2.00000 17 -24.0818 2.00000 18 -24.0805 2.00000 19 -23.9719 2.00000 20 -23.9647 2.00000 21 -23.9441 2.00000 22 -23.9369 2.00000 23 -23.8626 2.00000 24 -23.8625 2.00000 25 -23.8562 2.00000 26 -23.8552 2.00000 27 -23.6748 2.00000 28 -23.6748 2.00000 29 -23.5827 2.00000 30 -23.5824 2.00000 31 -23.4737 2.00000 32 -23.4736 2.00000 33 -23.4558 2.00000 34 -23.4557 2.00000 35 -23.2731 2.00000 36 -23.2728 2.00000 37 -23.2381 2.00000 38 -23.2354 2.00000 39 -23.2010 2.00000 40 -23.1986 2.00000 41 -22.9260 2.00000 42 -22.9257 2.00000 43 -17.5243 2.00000 44 -17.5209 2.00000 45 -17.4396 2.00000 46 -17.4334 2.00000 47 -17.3663 2.00000 48 -17.3660 2.00000 49 -17.2819 2.00000 50 -17.2732 2.00000 51 -17.1897 2.00000 52 -17.1858 2.00000 53 -17.0091 2.00000 54 -16.9993 2.00000 55 -16.4177 2.00000 56 -16.4175 2.00000 57 -16.3376 2.00000 58 -16.3374 2.00000 59 -16.2653 2.00000 60 -16.2609 2.00000 61 -16.2062 2.00000 62 -16.2052 2.00000 63 -16.1768 2.00000 64 -16.1723 2.00000 65 -16.1570 2.00000 66 -16.1537 2.00000 67 -15.7498 2.00000 68 -15.7457 2.00000 69 -15.7377 2.00000 70 -15.7367 2.00000 71 -15.7026 2.00000 72 -15.6979 2.00000 73 -15.2365 2.00000 74 -15.2359 2.00000 75 -15.2081 2.00000 76 -15.2071 2.00000 77 -15.1767 2.00000 78 -15.1749 2.00000 79 -12.5275 2.00000 80 -12.5275 2.00000 81 -12.2031 2.00000 82 -12.1655 2.00000 83 -12.1208 2.00000 84 -12.0932 2.00000 85 -12.0815 2.00000 86 -12.0605 2.00000 87 -12.0509 2.00000 88 -12.0470 2.00000 89 -12.0090 2.00000 90 -12.0007 2.00000 91 -11.8595 2.00000 92 -11.7816 2.00000 93 -11.6930 2.00000 94 -11.6773 2.00000 95 -11.6530 2.00000 96 -11.6439 2.00000 97 -11.6387 2.00000 98 -11.6211 2.00000 99 -11.5328 2.00000 100 -11.5311 2.00000 101 -11.5271 2.00000 102 -11.5099 2.00000 103 -11.3665 2.00000 104 -11.3596 2.00000 105 -11.3446 2.00000 106 -11.3425 2.00000 107 -11.1707 2.00000 108 -11.1503 2.00000 109 -11.0586 2.00000 110 -10.9332 2.00000 111 -10.9086 2.00000 112 -10.7954 2.00000 113 -10.7298 2.00000 114 -10.7296 2.00000 115 -10.3099 2.00000 116 -10.2771 2.00000 117 -10.0487 2.00000 118 -9.9884 2.00000 119 -9.5005 2.00000 120 -9.4636 2.00000 121 -9.4388 2.00000 122 -9.4097 2.00000 123 -9.2858 2.00000 124 -9.2193 2.00000 125 -9.1223 2.00000 126 -9.1098 2.00000 127 -9.1015 2.00000 128 -8.9973 2.00000 129 -8.9455 2.00000 130 -8.9018 2.00000 131 -8.8815 2.00000 132 -8.8672 2.00000 133 -8.8327 2.00000 134 -8.8300 2.00000 135 -8.8135 2.00000 136 -8.7901 2.00000 137 -8.6097 2.00000 138 -8.5916 2.00000 139 -8.5436 2.00000 140 -8.4827 2.00000 141 -8.4136 2.00000 142 -8.3885 2.00000 143 -8.3073 2.00000 144 -8.2030 2.00000 145 -8.1561 2.00000 146 -8.1502 2.00000 147 -8.0590 2.00000 148 -8.0442 2.00000 149 -8.0158 2.00000 150 -7.9188 2.00000 151 -7.2384 2.00000 152 -7.2259 2.00000 153 -7.0898 2.00000 154 -7.0851 2.00000 155 -6.9561 2.00000 156 -6.9477 2.00000 157 -6.7884 2.00000 158 -6.7687 2.00000 159 -6.7259 2.00000 160 -6.6988 2.00000 161 -6.5032 2.00000 162 -6.4805 2.00000 163 -6.4218 2.00000 164 -6.4016 2.00000 165 -6.3729 2.00000 166 -6.3542 2.00000 167 -6.2968 2.00000 168 -6.2838 2.00000 169 -6.2277 2.00000 170 -6.1817 2.00000 171 -6.0840 2.00000 172 -6.0823 2.00000 173 -6.0078 2.00000 174 -5.9193 2.00000 175 -5.8840 2.00000 176 -5.8606 2.00000 177 -5.8436 2.00000 178 -5.8260 2.00000 179 -5.8095 2.00000 180 -5.7093 2.00000 181 -5.6856 2.00000 182 -5.6854 2.00000 183 -5.6685 2.00000 184 -5.6542 2.00000 185 -5.6456 2.00000 186 -5.6335 2.00000 187 -5.6111 2.00000 188 -5.6062 2.00000 189 -5.5770 2.00000 190 -5.5565 2.00000 191 -5.5478 2.00000 192 -5.5343 2.00000 193 -5.5263 2.00000 194 -5.5034 2.00000 195 -5.4818 2.00000 196 -5.4702 2.00000 197 -5.4676 2.00000 198 -5.4327 2.00000 199 -5.4303 2.00000 200 -5.4100 2.00000 201 -5.4080 2.00000 202 -5.3914 2.00000 203 -5.3859 2.00000 204 -5.3773 2.00000 205 -5.3638 2.00000 206 -5.3624 2.00000 207 -5.3613 2.00000 208 -5.3365 2.00000 209 -5.3098 2.00000 210 -5.3078 2.00000 211 -5.2785 2.00000 212 -5.2663 2.00000 213 -5.2549 2.00000 214 -5.2355 2.00000 215 -5.2076 2.00000 216 -5.2021 2.00000 217 -5.1851 2.00000 218 -5.1818 2.00000 219 -5.1624 2.00000 220 -5.1237 2.00000 221 -5.0116 2.00000 222 -4.9807 2.00000 223 -4.7774 2.00000 224 -4.7410 2.00000 225 -4.6269 2.00000 226 -4.6072 2.00000 227 -4.5638 2.00000 228 -4.5574 2.00000 229 -4.5038 2.00000 230 -4.4733 2.00000 231 -4.4523 2.00000 232 -4.4397 2.00000 233 -4.3907 2.00000 234 -4.3652 2.00000 235 -4.2955 2.00000 236 -4.2901 2.00000 237 -4.2468 2.00000 238 -4.2038 2.00000 239 -4.1914 2.00000 240 -4.1822 2.00000 241 -0.1047 0.00000 242 0.5464 0.00000 243 0.7109 0.00000 244 0.8478 0.00000 245 1.3033 0.00000 246 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-0.007136 -0.002786 9.32165 2.54236 6.47712 0.009623 0.007136 -0.002786 1.41356 7.24077 10.72235 0.000308 -0.002373 0.004377 9.47306 2.31023 10.72235 0.000308 0.002373 0.004377 4.03315 2.35824 8.50128 -0.010655 -0.001698 -0.001129 12.09265 7.19276 8.50128 -0.010655 0.001698 -0.001129 6.80846 7.25464 5.15997 -0.007312 -0.023505 0.017818 14.86796 2.29636 5.15997 -0.007312 0.023505 0.017818 6.79805 7.25044 12.11205 0.004213 0.009274 -0.008366 14.85755 2.30056 12.11205 0.004213 -0.009274 -0.008366 11.91418 2.37257 8.41396 0.006355 -0.004864 0.005209 3.85468 7.17843 8.41396 0.006355 0.004864 0.005209 2.46417 9.20146 4.59127 0.004141 0.009413 -0.000666 10.52367 0.34954 4.59127 0.004141 -0.009413 -0.000666 2.84795 5.06016 12.27516 -0.002287 0.000734 0.007882 10.90745 4.49084 12.27516 -0.002287 -0.000734 0.007882 2.66233 4.79261 4.71566 0.006937 -0.002837 -0.014654 10.72183 4.75839 4.71566 0.006937 0.002837 -0.014654 2.48739 0.18296 12.28534 -0.004089 -0.003227 -0.006544 10.54689 9.36804 12.28534 -0.004089 0.003227 -0.006544 6.97429 2.82895 4.39927 -0.001695 0.007172 -0.000563 15.03379 6.72205 4.39927 -0.001695 -0.007172 -0.000563 6.67513 2.45149 12.02444 -0.002092 -0.001512 -0.000452 14.73463 7.09951 12.02444 -0.002092 0.001512 -0.000452 0.25029 9.37255 8.46325 -0.000711 -0.009708 0.001198 8.30979 0.17845 8.46325 -0.000711 0.009708 0.001198 0.19676 4.97137 8.67141 0.000841 -0.002347 0.000844 8.25626 4.57963 8.67141 0.000841 0.002347 0.000844 1.90788 2.40949 8.25180 -0.010505 0.003966 -0.001202 9.96738 7.14151 8.25180 -0.010505 -0.003966 -0.001202 6.09797 2.31089 8.28455 0.002431 -0.001141 0.002734 14.15747 7.24011 8.28455 0.002431 0.001141 0.002734 3.96889 4.12973 7.45044 0.000347 -0.018814 0.012397 12.02839 5.42127 7.45044 0.000347 0.018814 0.012397 3.84234 0.60885 9.53968 -0.008764 -0.020783 0.005747 11.90184 8.94215 9.53968 -0.008764 0.020783 0.005747 4.15270 1.13014 6.71443 -0.003674 0.008220 -0.000309 12.21220 8.42086 6.71443 -0.003674 -0.008220 -0.000309 4.31615 3.37409 10.23123 0.011682 -0.004181 -0.002875 12.37565 6.17691 10.23123 0.011682 0.004181 -0.002875 7.76361 6.04778 3.66834 0.005435 0.003026 -0.019116 15.82311 3.50322 3.66834 0.005435 -0.003026 -0.019116 7.56381 8.46068 13.71925 -0.000669 -0.004945 -0.022824 15.62331 1.09032 13.71925 -0.000669 0.004945 -0.022824 4.89582 7.01685 4.40024 0.013079 0.008629 0.010476 12.95532 2.53415 4.40024 0.013079 -0.008629 0.010476 4.80348 7.47553 12.68730 0.007078 0.000016 -0.001356 12.86298 2.07547 12.68730 0.007078 -0.000016 -0.001356 6.99362 9.04575 3.98492 0.010818 -0.001346 -0.012145 15.05312 0.50525 3.98492 0.010818 0.001346 -0.012145 6.64636 5.42089 13.13550 -0.011846 0.011802 0.011777 14.70586 4.13011 13.13550 -0.011846 -0.011802 0.011777 6.07523 8.47214 6.72849 0.021426 -0.005594 -0.003533 14.13473 1.07886 6.72849 0.021426 0.005594 -0.003533 6.29353 6.37579 10.32038 -0.006506 0.012161 0.004139 14.35303 3.17521 10.32038 -0.006506 -0.012161 0.004139 8.77166 7.60017 5.75653 0.002964 0.018910 0.018254 0.71216 1.95083 5.75653 0.002964 -0.018910 0.018254 8.81490 6.86474 11.66573 -0.000872 0.006257 0.010894 0.75540 2.68626 11.66573 -0.000872 -0.006257 0.010894 6.61963 5.49072 6.22180 -0.007564 0.004390 -0.004421 14.67913 4.06028 6.22180 -0.007564 -0.004390 -0.004421 6.70397 9.05350 11.08046 0.001570 -0.001684 0.011514 14.76347 0.49750 11.08046 0.001570 0.001684 0.011514 9.49768 6.31540 8.54588 -0.000900 0.016454 -0.007477 1.43818 3.23560 8.54588 -0.000900 -0.016454 -0.007477 9.48798 7.90997 8.65203 -0.001662 -0.004911 0.003799 1.42848 1.64103 8.65203 -0.001662 0.004911 0.003799 6.60552 3.12217 8.51854 0.003954 -0.001095 -0.000248 14.66502 6.42883 8.51854 0.003954 0.001095 -0.000248 6.69884 1.56172 8.51238 -0.008027 0.002953 0.001665 14.75834 7.98928 8.51238 -0.008027 -0.002953 0.001665 11.59582 5.24859 6.57443 0.012569 -0.021175 0.021878 3.53632 4.30241 6.57443 0.012569 0.021175 0.021878 11.55872 8.99686 10.47353 -0.000693 -0.028654 0.018760 3.49922 0.55414 10.47353 -0.000693 0.028654 0.018760 4.05766 5.00917 7.88422 -0.015885 -0.011662 -0.032467 12.11716 4.54183 7.88422 -0.015885 0.011662 -0.032467 3.85071 9.23903 9.19317 0.009183 -0.003411 -0.026153 11.91021 0.31197 9.19317 0.009183 0.003411 -0.026153 11.82174 5.60200 10.83269 -0.016441 -0.008147 -0.004872 3.76224 3.94900 10.83269 -0.016441 0.008147 -0.004872 11.50790 8.98534 6.30342 0.007774 -0.000759 0.000434 3.44840 0.56566 6.30342 0.007774 0.000759 0.000434 5.06450 3.05409 10.80727 -0.002431 -0.008753 -0.010848 13.12400 6.49691 10.80727 -0.002431 0.008753 -0.010848 4.94862 0.54738 6.70840 -0.011487 -0.000314 -0.002681 13.00812 9.00362 6.70840 -0.011487 0.000314 -0.002681 0.42535 0.81412 13.50427 -0.006545 0.000797 -0.000732 8.48485 8.73688 13.50427 -0.006545 -0.000797 -0.000732 0.59909 3.73118 4.01715 0.003116 0.006397 0.010785 8.65859 5.81982 4.01715 0.003116 -0.006397 0.010785 7.36604 5.16604 3.49633 0.000009 0.012915 0.006940 15.42554 4.38496 3.49633 0.000009 -0.012915 0.006940 7.08642 9.29554 13.87824 0.001720 0.001667 0.000908 15.14592 0.25546 13.87824 0.001720 -0.001667 0.000908 12.36519 3.32222 4.52258 0.002930 -0.012284 0.001512 4.30569 6.22878 4.52258 0.002930 0.012284 0.001512 12.29160 1.27422 12.63113 -0.008301 0.005779 0.000632 4.23210 8.27678 12.63113 -0.008301 -0.005779 0.000632 4.18771 6.69825 12.58816 -0.003597 0.014511 -0.002455 12.24721 2.85275 12.58816 -0.003597 -0.014511 -0.002455 4.27131 7.77578 4.33294 0.005882 -0.008556 0.005721 12.33081 1.77522 4.33294 0.005882 0.008556 0.005721 5.83456 5.33475 13.66569 0.002682 0.004211 -0.004267 13.89406 4.21625 13.66569 0.002682 -0.004211 -0.004267 7.57665 8.97848 3.20899 0.001265 0.003303 0.010928 15.63615 0.57252 3.20899 0.001265 -0.003303 0.010928 6.76818 4.52287 12.72971 0.009191 -0.018594 -0.011970 14.82768 5.02813 12.72971 0.009191 0.018594 -0.011970 7.07116 0.43520 4.27900 -0.006187 0.013222 0.012259 15.13066 9.11580 4.27900 -0.006187 -0.013222 0.012259 5.46945 6.53162 9.80858 0.000647 -0.001781 -0.000669 13.52895 3.01938 9.80858 0.000647 0.001781 -0.000669 5.40564 7.99866 7.30549 -0.015067 -0.001248 -0.001158 13.46514 1.55234 7.30549 -0.015067 0.001248 -0.001158 6.85522 5.73527 9.82854 0.003516 -0.012312 -0.008702 14.91472 3.81573 9.82854 0.003516 0.012312 -0.008702 6.80178 8.79772 7.33142 -0.006248 0.007692 -0.003951 14.86128 0.75328 7.33142 -0.006248 -0.007692 -0.003951 9.32914 6.06497 11.94120 -0.003170 -0.013492 -0.000372 1.26964 3.48603 11.94120 -0.003170 0.013492 -0.000372 9.23374 8.41530 5.43356 0.001798 0.005268 -0.003022 1.17424 1.13570 5.43356 0.001798 -0.005268 -0.003022 9.19774 7.36192 6.61976 -0.000821 -0.002429 0.016226 1.13824 2.18908 6.61976 -0.000821 0.002429 0.016226 9.44180 7.62536 11.79869 -0.004733 0.008345 -0.006295 1.38230 1.92564 11.79869 -0.004733 -0.008345 -0.006295 7.09986 5.28109 7.06525 0.007997 -0.004724 -0.003165 15.15936 4.26991 7.06525 0.007997 0.004724 -0.003165 7.17670 9.14479 10.22362 -0.003568 -0.000302 0.003225 15.23620 0.40621 10.22362 -0.003568 0.000302 0.003225 6.61183 4.63817 5.71898 0.003736 0.014057 0.003570 14.67133 4.91283 5.71898 0.003736 -0.014057 0.003570 6.64219 0.42535 11.44729 -0.000153 -0.001464 -0.010453 14.70169 9.12565 11.44729 -0.000153 0.001464 -0.010453 ----------------------------------------------------------------------------------- total drift: -0.021187 0.000000 0.031429 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2860878342 eV energy without entropy= -648.2860878342 energy(sigma->0) = -648.28608783 d Force = 0.4530603E-04[ 0.128E-04, 0.778E-04] d Energy = 0.4184488E-04 0.346E-05 d Force =-0.2772866E+01[-0.277E+01,-0.277E+01] d Ewald =-0.2772867E+01 0.706E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1872887E-03 (-0.1797236E-02) number of electron 480.0000013 magnetization augmentation part 17.4895976 magnetization free energy = -0.640612426897E+03 energy without entropy= -0.640612426897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.3620553E-04 (-0.4193642E-04) number of electron 480.0000013 magnetization augmentation part 17.4894979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8543 0.8543 free energy = -0.640612463102E+03 energy without entropy= -0.640612463102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.8768075E-06 (-0.6494971E-06) number of electron 480.0000013 magnetization augmentation part 17.4894979 magnetization free energy = -0.640612462225E+03 energy without entropy= -0.640612462225E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0807 2 -40.0807 3 -39.5549 4 -39.5549 5 -39.0384 6 -39.0384 7 -43.0078 8 -43.0078 9 -43.6444 10 -43.6444 11 -42.7512 12 -42.7512 13 -97.6963 14 -97.6963 15 -97.7555 16 -97.7555 17 -96.5748 18 -96.5748 19 -97.5530 20 -97.5530 21 -96.8553 22 -96.8553 23 -97.4129 24 -97.4129 25 -96.6798 26 -96.6798 27 -97.8914 28 -97.8914 29 -97.8103 30 -97.8103 31 -79.7031 32 -79.7031 33 -79.1928 34 -79.1928 35 -79.0822 36 -79.0822 37 -78.8920 38 -78.8920 39 -79.6438 40 -79.6438 41 -78.4022 42 -78.4022 43 -79.7024 44 -79.7024 45 -79.1740 46 -79.1740 47 -79.5127 48 -79.5127 49 -78.7179 50 -78.7179 51 -80.1590 52 -80.1590 53 -78.8839 54 -78.8839 55 -79.7590 56 -79.7590 57 -78.8457 58 -78.8457 59 -79.4758 60 -79.4758 61 -78.6686 62 -78.6686 63 -79.3640 64 -79.3640 65 -78.6513 66 -78.6513 67 -42.8892 68 -42.8892 69 -42.9942 70 -42.9942 71 -42.7535 72 -42.7535 73 -42.7341 74 -42.7341 75 -42.4741 76 -42.4741 77 -42.0443 78 -42.0443 79 -42.6281 80 -42.6281 81 -42.5018 82 -42.5018 83 -41.5410 84 -41.5410 85 -43.0597 86 -43.0597 87 -41.6453 88 -41.6453 89 -43.1900 90 -43.1900 91 -42.6245 92 -42.6245 93 -43.0967 94 -43.0967 95 -43.2986 96 -43.2986 97 -43.0415 98 -43.0415 99 -42.7922 100 -42.7922 101 -42.2072 102 -42.2072 103 -41.9472 104 -41.9472 105 -43.0253 106 -43.0253 107 -42.8145 108 -42.8145 109 -44.0476 110 -44.0476 111 -42.0677 112 -42.0677 113 -43.4618 114 -43.4618 115 -42.4273 116 -42.4273 117 -42.8246 118 -42.8246 119 -42.3907 120 -42.3907 121 -42.9479 122 -42.9479 123 -42.0287 124 -42.0287 125 -42.9098 126 -42.9098 127 -42.8593 128 -42.8593 129 -41.9855 130 -41.9855 131 -42.7262 132 -42.7262 133 -42.3380 134 -42.3380 135 -42.8356 136 -42.8356 137 -41.9309 138 -41.9309 E-fermi : -3.9498 XC(G=0): -3.6470 alpha+bet : -2.6498 Fermi energy: -3.9498148725 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8006 2.00000 2 -32.8006 2.00000 3 -32.2717 2.00000 4 -32.2717 2.00000 5 -31.7575 2.00000 6 -31.7575 2.00000 7 -24.7915 2.00000 8 -24.7909 2.00000 9 -24.4664 2.00000 10 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0.875E+01 -.689E+02 -.118E+03 -.936E+01 0.759E+02 0.121E+03 0.597E+00 -.698E+01 -.287E+01 0.165E-03 0.340E-03 0.885E-04 0.875E+01 0.689E+02 -.118E+03 -.936E+01 -.759E+02 0.121E+03 0.597E+00 0.698E+01 -.287E+01 0.165E-03 -.340E-03 0.885E-04 ----------------------------------------------------------------------------------------------- -.386E+02 -.192E-10 -.114E+03 -.137E-12 0.995E-13 0.163E-11 0.385E+02 0.000E+00 0.114E+03 -.578E-02 0.979E-11 -.217E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.07105 2.22860 4.05568 0.007648 0.000099 0.000193 12.13055 7.32240 4.05568 0.007648 -0.000099 0.000193 1.26257 7.00852 6.47718 0.009070 -0.006947 -0.003757 9.32207 2.54248 6.47718 0.009070 0.006947 -0.003757 1.41353 7.24062 10.72255 0.000346 -0.002367 0.004422 9.47303 2.31038 10.72255 0.000346 0.002367 0.004422 4.03296 2.35833 8.50113 -0.010859 -0.002961 -0.000320 12.09246 7.19267 8.50113 -0.010859 0.002961 -0.000320 6.80865 7.25472 5.16012 -0.006853 -0.022831 0.018611 14.86815 2.29628 5.16012 -0.006853 0.022831 0.018611 6.79799 7.25049 12.11192 0.004510 0.008958 -0.007738 14.85749 2.30051 12.11192 0.004510 -0.008958 -0.007738 11.91424 2.37259 8.41394 0.006619 -0.005000 0.005688 3.85474 7.17841 8.41394 0.006619 0.005000 0.005688 2.46437 9.20155 4.59120 0.004060 0.009574 -0.000726 10.52387 0.34945 4.59120 0.004060 -0.009574 -0.000726 2.84796 5.06010 12.27532 -0.002282 0.000702 0.007701 10.90746 4.49090 12.27532 -0.002282 -0.000702 0.007701 2.66250 4.79255 4.71522 0.006431 -0.002791 -0.015563 10.72200 4.75845 4.71522 0.006431 0.002791 -0.015563 2.48742 0.18294 12.28520 -0.004295 -0.003129 -0.006014 10.54692 9.36806 12.28520 -0.004295 0.003129 -0.006014 6.97441 2.82918 4.39939 -0.000885 0.007341 -0.000497 15.03391 6.72182 4.39939 -0.000885 -0.007341 -0.000497 6.67493 2.45150 12.02437 -0.002228 -0.001234 -0.000384 14.73443 7.09950 12.02437 -0.002228 0.001234 -0.000384 0.25030 9.37221 8.46325 -0.001138 -0.010350 0.001007 8.30980 0.17879 8.46325 -0.001138 0.010350 0.001007 0.19688 4.97137 8.67139 0.000252 -0.002015 0.001302 8.25638 4.57963 8.67139 0.000252 0.002015 0.001302 1.90758 2.40938 8.25194 -0.007709 0.000935 -0.002725 9.96708 7.14162 8.25194 -0.007709 -0.000935 -0.002725 6.09781 2.31096 8.28464 -0.001615 -0.001175 0.001464 14.15731 7.24004 8.28464 -0.001615 0.001175 0.001464 3.96859 4.12967 7.45036 0.001174 -0.019779 0.012560 12.02809 5.42133 7.45036 0.001174 0.019779 0.012560 3.84221 0.60877 9.53961 -0.008085 -0.016587 0.005347 11.90171 8.94223 9.53961 -0.008085 0.016587 0.005347 4.15259 1.13032 6.71432 -0.001610 0.008752 0.000676 12.21209 8.42068 6.71432 -0.001610 -0.008752 0.000676 4.31600 3.37410 10.23114 0.010059 -0.002960 -0.003376 12.37550 6.17690 10.23114 0.010059 0.002960 -0.003376 7.76383 6.04810 3.66836 0.004700 0.001135 -0.019130 15.82333 3.50290 3.66836 0.004700 -0.001135 -0.019130 7.56373 8.46064 13.71908 0.001591 -0.000727 -0.022628 15.62323 1.09036 13.71908 0.001591 0.000727 -0.022628 4.89608 7.01698 4.40050 0.011474 0.008696 0.009377 12.95558 2.53402 4.40050 0.011474 -0.008696 0.009377 4.80350 7.47556 12.68722 0.004078 0.001148 -0.001609 12.86300 2.07544 12.68722 0.004078 -0.001148 -0.001609 6.99382 9.04594 3.98506 0.009489 0.003314 -0.008126 15.05332 0.50506 3.98506 0.009489 -0.003314 -0.008126 6.64618 5.42103 13.13535 -0.008392 -0.000117 0.006216 14.70568 4.12997 13.13535 -0.008392 0.000117 0.006216 6.07545 8.47210 6.72858 0.018495 -0.006610 0.000923 14.13495 1.07890 6.72858 0.018495 0.006610 0.000923 6.29362 6.37592 10.32034 -0.003949 0.005616 -0.003383 14.35312 3.17508 10.32034 -0.003949 -0.005616 -0.003383 8.77177 7.60033 5.75689 0.003197 0.019578 0.018213 0.71227 1.95067 5.75689 0.003197 -0.019578 0.018213 8.81489 6.86477 11.66573 0.001992 0.005171 0.012023 0.75539 2.68623 11.66573 0.001992 -0.005171 0.012023 6.61968 5.49083 6.22195 -0.006764 0.004295 -0.003019 14.67918 4.06017 6.22195 -0.006764 -0.004295 -0.003019 6.70390 9.05347 11.08043 0.002074 0.001392 0.010400 14.76340 0.49753 11.08043 0.002074 -0.001392 0.010400 9.49743 6.31555 8.54586 -0.002772 0.013043 -0.005838 1.43793 3.23545 8.54586 -0.002772 -0.013043 -0.005838 9.48779 7.91005 8.65233 -0.001713 -0.004731 0.003915 1.42829 1.64095 8.65233 -0.001713 0.004731 0.003915 6.60535 3.12223 8.51843 0.005496 0.001046 0.000560 14.66485 6.42877 8.51843 0.005496 -0.001046 0.000560 6.69864 1.56184 8.51242 -0.005791 0.000613 0.002595 14.75814 7.98916 8.51242 -0.005791 -0.000613 0.002595 11.59575 5.24857 6.57430 0.011595 -0.020385 0.019510 3.53625 4.30243 6.57430 0.011595 0.020385 0.019510 11.55855 8.99682 10.47348 -0.000410 -0.027078 0.017856 3.49905 0.55418 10.47348 -0.000410 0.027078 0.017856 4.05731 5.00910 7.88401 -0.015019 -0.009354 -0.030204 12.11681 4.54190 7.88401 -0.015019 0.009354 -0.030204 3.85059 9.23909 9.19286 0.008658 -0.005567 -0.025069 11.91009 0.31191 9.19286 0.008658 0.005567 -0.025069 11.82150 5.60202 10.83262 -0.015392 -0.007429 -0.005359 3.76200 3.94898 10.83262 -0.015392 0.007429 -0.005359 11.50799 8.98525 6.30319 0.005683 0.000150 -0.000372 3.44849 0.56575 6.30319 0.005683 -0.000150 -0.000372 5.06426 3.05403 10.80717 -0.001301 -0.009076 -0.009767 13.12376 6.49697 10.80717 -0.001301 0.009076 -0.009767 4.94857 0.54767 6.70832 -0.010825 -0.000269 -0.002358 13.00807 9.00333 6.70832 -0.010825 0.000269 -0.002358 0.42530 0.81402 13.50403 -0.009606 0.002353 0.000094 8.48480 8.73698 13.50403 -0.009606 -0.002353 0.000094 0.59925 3.73102 4.01732 0.002617 0.006163 0.010394 8.65875 5.81998 4.01732 0.002617 -0.006163 0.010394 7.36612 5.16639 3.49642 0.000755 0.013956 0.007197 15.42562 4.38461 3.49642 0.000755 -0.013956 0.007197 7.08638 9.29558 13.87816 0.002588 -0.001223 0.000578 15.14588 0.25542 13.87816 0.002588 0.001223 0.000578 12.36538 3.32208 4.52254 0.003329 -0.011556 0.001788 4.30588 6.22892 4.52254 0.003329 0.011556 0.001788 12.29157 1.27417 12.63108 -0.006714 0.007479 0.000766 4.23207 8.27683 12.63108 -0.006714 -0.007479 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-0.007282 0.006700 -0.005332 14.86132 0.75308 7.33164 -0.007282 -0.006700 -0.005332 9.32920 6.06495 11.94125 -0.004860 -0.010840 -0.001186 1.26970 3.48605 11.94125 -0.004860 0.010840 -0.001186 9.23402 8.41530 5.43379 0.001736 0.005250 -0.002692 1.17452 1.13570 5.43379 0.001736 -0.005250 -0.002692 9.19777 7.36205 6.62020 -0.000972 -0.001772 0.015471 1.13827 2.18895 6.62020 -0.000972 0.001772 0.015471 9.44184 7.62541 11.79865 -0.005863 0.006920 -0.006437 1.38234 1.92559 11.79865 -0.005863 -0.006920 -0.006437 7.10000 5.28106 7.06538 0.007200 -0.003719 -0.004477 15.15950 4.26994 7.06538 0.007200 0.003719 -0.004477 7.17662 9.14480 10.22355 -0.004433 -0.000623 0.004654 15.23612 0.40620 10.22355 -0.004433 0.000623 0.004654 6.61194 4.63835 5.71911 0.003610 0.012561 0.002442 14.67144 4.91265 5.71911 0.003610 -0.012561 0.002442 6.64198 0.42540 11.44715 -0.000059 -0.003267 -0.010700 14.70148 9.12560 11.44715 -0.000059 0.003267 -0.010700 ----------------------------------------------------------------------------------- total drift: -0.021676 -0.000000 0.021035 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2863458094 eV energy without entropy= -648.2863458094 energy(sigma->0) = -648.28634581 d Force = 0.2583731E-03[ 0.243E-03, 0.274E-03] d Energy = 0.2579752E-03 0.398E-06 d Force =-0.1460531E+01[-0.146E+01,-0.146E+01] d Ewald =-0.1460531E+01-0.888E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000258 1 .order -0.000258 -0.000274 -0.000243 (g-gl).g = 0.123E-02 g.g = 0.165E-02 gl.gl = 0.386E-02 g(Force) = 0.165E-02 g(Stress)= 0.000E+00 ortho = 0.136E-03 gamma = 0.31872 trial = 0.16219 opt step = 0.64877 (harmonic = 1.41887) maximal distance =0.00172428 next E = -648.287286 (d E = -0.00120) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1313343E-03 (-0.1663669E-01) number of electron 480.0000013 magnetization augmentation part 17.4888552 magnetization free energy = -0.640612594436E+03 energy without entropy= -0.640612594436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3680936E-03 (-0.4124376E-03) number of electron 480.0000013 magnetization augmentation part 17.4885992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8014 0.8014 free energy = -0.640612962530E+03 energy without entropy= -0.640612962530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1573604E-04 (-0.6503197E-05) number of electron 480.0000013 magnetization augmentation part 17.4886571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5073 1.0465 1.9680 free energy = -0.640612946794E+03 energy without entropy= -0.640612946794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4066984E-05 (-0.6917992E-05) number of electron 480.0000013 magnetization augmentation part 17.4886571 magnetization free energy = -0.640612942727E+03 energy without entropy= -0.640612942727E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0804 2 -40.0804 3 -39.5555 4 -39.5555 5 -39.0391 6 -39.0391 7 -43.0093 8 -43.0093 9 -43.6426 10 -43.6426 11 -42.7489 12 -42.7489 13 -97.6973 14 -97.6973 15 -97.7558 16 -97.7558 17 -96.5758 18 -96.5758 19 -97.5531 20 -97.5531 21 -96.8565 22 -96.8565 23 -97.4131 24 -97.4131 25 -96.6815 26 -96.6815 27 -97.8908 28 -97.8908 29 -97.8115 30 -97.8115 31 -79.7055 32 -79.7055 33 -79.1936 34 -79.1936 35 -79.0860 36 -79.0860 37 -78.8916 38 -78.8916 39 -79.6447 40 -79.6447 41 -78.4028 42 -78.4028 43 -79.7015 44 -79.7015 45 -79.1735 46 -79.1735 47 -79.5122 48 -79.5122 49 -78.7170 50 -78.7170 51 -80.1579 52 -80.1579 53 -78.8823 54 -78.8823 55 -79.7576 56 -79.7576 57 -78.8445 58 -78.8445 59 -79.4752 60 -79.4752 61 -78.6678 62 -78.6678 63 -79.3638 64 -79.3638 65 -78.6510 66 -78.6510 67 -42.8941 68 -42.8941 69 -42.9958 70 -42.9958 71 -42.7572 72 -42.7572 73 -42.7377 74 -42.7377 75 -42.4787 76 -42.4787 77 -42.0430 78 -42.0430 79 -42.6336 80 -42.6336 81 -42.5027 82 -42.5027 83 -41.5407 84 -41.5407 85 -43.0620 86 -43.0620 87 -41.6483 88 -41.6483 89 -43.1928 90 -43.1928 91 -42.6219 92 -42.6219 93 -43.0950 94 -43.0950 95 -43.2988 96 -43.2988 97 -43.0389 98 -43.0389 99 -42.7937 100 -42.7937 101 -42.2049 102 -42.2049 103 -41.9462 104 -41.9462 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----------------------------------------------------------------------------------------------- -.386E+02 -.436E-10 -.113E+03 -.112E-12 0.711E-13 0.118E-11 0.385E+02 0.000E+00 0.113E+03 0.228E-01 -.268E-11 0.150E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.07186 2.22870 4.05520 0.007452 -0.000324 -0.000465 12.13136 7.32230 4.05520 0.007452 0.000324 -0.000465 1.26384 7.00817 6.47736 0.007898 -0.005224 -0.005199 9.32334 2.54283 6.47736 0.007898 0.005224 -0.005199 1.41344 7.24018 10.72312 0.000230 -0.001995 0.003494 9.47294 2.31082 10.72312 0.000230 0.001995 0.003494 4.03237 2.35860 8.50068 -0.011072 -0.007450 0.003486 12.09187 7.19240 8.50068 -0.011072 0.007450 0.003486 6.80920 7.25496 5.16056 -0.004954 -0.020049 0.019980 14.86870 2.29604 5.16056 -0.004954 0.020049 0.019980 6.79782 7.25065 12.11156 0.005212 0.007864 -0.005878 14.85732 2.30035 12.11156 0.005212 -0.007864 -0.005878 11.91443 2.37266 8.41387 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-0.001349 6.99442 9.04649 3.98546 0.000190 0.017373 0.007759 15.05392 0.50451 3.98546 0.000190 -0.017373 0.007759 6.64562 5.42145 13.13488 0.006577 -0.039097 -0.011958 14.70512 4.12955 13.13488 0.006577 0.039097 -0.011958 6.07612 8.47199 6.72885 0.005443 -0.010164 0.014286 14.13562 1.07901 6.72885 0.005443 0.010164 0.014286 6.29390 6.37634 10.32024 0.005453 -0.016139 -0.026223 14.35340 3.17466 10.32024 0.005453 0.016139 -0.026223 8.77209 7.60081 5.75800 0.002793 0.015262 0.013970 0.71259 1.95019 5.75800 0.002793 -0.015262 0.013970 8.81487 6.86484 11.66571 0.011585 0.000595 0.014987 0.75537 2.68616 11.66571 0.011585 -0.000595 0.014987 6.61986 5.49117 6.22241 -0.003880 0.004864 0.003346 14.67936 4.05983 6.22241 -0.003880 -0.004864 0.003346 6.70370 9.05339 11.08036 0.005266 0.009597 0.005566 14.76320 0.49761 11.08036 0.005266 -0.009597 0.005566 9.49669 6.31601 8.54579 -0.008968 0.002074 -0.000772 1.43719 3.23499 8.54579 -0.008968 -0.002074 -0.000772 9.48720 7.91027 8.65324 -0.002327 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13.66487 -0.006468 0.004220 0.001656 13.89351 4.21626 13.66487 -0.006468 -0.004220 0.001656 7.57776 8.97902 3.21020 0.011145 0.005325 -0.000842 15.63726 0.57198 3.21020 0.011145 -0.005325 -0.000842 6.76798 4.52217 12.72890 0.002344 0.027606 0.008612 14.82748 5.02883 12.72890 0.002344 -0.027606 0.008612 7.07162 0.43638 4.28009 -0.006126 -0.008982 0.002830 15.13112 9.11462 4.28009 -0.006126 0.008982 0.002830 5.46944 6.53132 9.80838 0.008013 -0.001916 0.005271 13.52894 3.01968 9.80838 0.008013 0.001916 0.005271 5.40565 7.99885 7.30610 -0.000447 0.007818 -0.013984 13.46515 1.55215 7.30610 -0.000447 -0.007818 -0.013984 6.85547 5.73439 9.82829 -0.016861 0.013511 0.011965 14.91497 3.81661 9.82829 -0.016861 -0.013511 0.011965 6.80197 8.79853 7.33231 -0.009499 0.004511 -0.009075 14.86147 0.75247 7.33231 -0.009499 -0.004511 -0.009075 9.32936 6.06488 11.94140 -0.010413 -0.002411 -0.003754 1.26986 3.48612 11.94140 -0.010413 0.002411 -0.003754 9.23487 8.41527 5.43448 0.001291 0.005159 -0.002277 1.17537 1.13573 5.43448 0.001291 -0.005159 -0.002277 9.19788 7.36243 6.62149 -0.002022 0.000263 0.012598 1.13838 2.18857 6.62149 -0.002022 -0.000263 0.012598 9.44198 7.62554 11.79854 -0.009465 0.002802 -0.006844 1.38248 1.92546 11.79854 -0.009465 -0.002802 -0.006844 7.10042 5.28100 7.06579 0.004706 -0.000822 -0.008704 15.15992 4.27000 7.06579 0.004706 0.000822 -0.008704 7.17638 9.14483 10.22333 -0.006661 -0.001428 0.008761 15.23588 0.40617 10.22333 -0.006661 0.001428 0.008761 6.61227 4.63889 5.71950 0.002769 0.007150 -0.001384 14.67177 4.91211 5.71950 0.002769 -0.007150 -0.001384 6.64136 0.42554 11.44674 0.000269 -0.007872 -0.011219 14.70086 9.12546 11.44674 0.000269 0.007872 -0.011219 ----------------------------------------------------------------------------------- total drift: -0.015721 -0.000000 0.009187 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2869194138 eV energy without entropy= -648.2869194137 energy(sigma->0) = -648.28691941 d Force = 0.5455229E-03[ 0.363E-03, 0.728E-03] d Energy = 0.5736044E-03-0.281E-04 d Force =-0.4380460E+01[-0.438E+01,-0.438E+01] d Ewald =-0.4380460E+01 0.785E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1376774E-02 (-0.6712532E-01) number of electron 480.0000014 magnetization augmentation part 17.4873576 magnetization free energy = -0.640611570020E+03 energy without entropy= -0.640611570020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1520324E-02 (-0.1700252E-02) number of electron 480.0000014 magnetization augmentation part 17.4868743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8035 0.8035 free energy = -0.640613090344E+03 energy without entropy= -0.640613090344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6595115E-04 (-0.2706069E-04) number of electron 480.0000014 magnetization augmentation part 17.4869621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4962 1.0495 1.9429 free energy = -0.640613024393E+03 energy without entropy= -0.640613024393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2294026E-04 (-0.2843072E-04) number of electron 480.0000014 magnetization augmentation part 17.4869851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 2.1703 1.0334 0.7341 free energy = -0.640613001452E+03 energy without entropy= -0.640613001452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3066532E-05 (-0.4517774E-05) number of electron 480.0000014 magnetization augmentation part 17.4869851 magnetization free energy = -0.640613004519E+03 energy without entropy= -0.640613004519E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -39.5569 4 -39.5569 5 -39.0403 6 -39.0403 7 -43.0125 8 -43.0125 9 -43.6394 10 -43.6394 11 -42.7444 12 -42.7444 13 -97.6994 14 -97.6994 15 -97.7563 16 -97.7563 17 -96.5778 18 -96.5778 19 -97.5534 20 -97.5534 21 -96.8588 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----------------------------------------------------------------------------------------------- -.385E+02 -.440E-10 -.113E+03 0.650E-12 0.156E-12 -.189E-11 0.384E+02 0.000E+00 0.113E+03 0.285E-01 0.199E-11 0.265E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.07349 2.22889 4.05425 0.007897 -0.000711 -0.002316 12.13299 7.32211 4.05425 0.007897 0.000711 -0.002316 1.26637 7.00745 6.47773 0.005116 -0.004129 -0.008379 9.32587 2.54355 6.47773 0.005116 0.004129 -0.008379 1.41326 7.23930 10.72428 -0.000027 -0.000741 0.002048 9.47276 2.31170 10.72428 -0.000027 0.000741 0.002048 4.03120 2.35915 8.49979 -0.011363 -0.016276 0.010744 12.09070 7.19185 8.49979 -0.011363 0.016276 0.010744 6.81030 7.25544 5.16145 -0.001045 -0.014504 0.022677 14.86980 2.29556 5.16145 -0.001045 0.014504 0.022677 6.79748 7.25097 12.11082 0.006867 0.005807 -0.001827 14.85698 2.30003 12.11082 0.006867 -0.005807 -0.001827 11.91480 2.37279 8.41372 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6.99562 9.04761 3.98626 -0.013906 0.048030 0.042005 15.05512 0.50339 3.98626 -0.013906 -0.048030 0.042005 6.64452 5.42230 13.13396 0.030036 -0.111067 -0.052052 14.70402 4.12870 13.13396 0.030036 0.111067 -0.052052 6.07745 8.47177 6.72938 -0.014362 -0.017630 0.042041 14.13695 1.07923 6.72938 -0.014362 0.017630 0.042041 6.29446 6.37716 10.32003 0.025101 -0.056303 -0.071221 14.35396 3.17384 10.32003 0.025101 0.056303 -0.071221 8.77273 7.60177 5.76021 0.004146 0.010980 0.015675 0.71323 1.94923 5.76021 0.004146 -0.010980 0.015675 8.81483 6.86498 11.66568 0.029654 -0.007502 0.020548 0.75533 2.68602 11.66568 0.029654 0.007502 0.020548 6.62021 5.49184 6.22332 0.003818 0.009679 0.021047 14.67971 4.05916 6.22332 0.003818 -0.009679 0.021047 6.70330 9.05321 11.08022 0.008608 0.024197 -0.004325 14.76280 0.49779 11.08022 0.008608 -0.024197 -0.004325 9.49522 6.31692 8.54567 -0.021111 -0.019563 0.009046 1.43572 3.23408 8.54567 -0.021111 0.019563 0.009046 9.48603 7.91072 8.65505 -0.003522 -0.001347 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1.13577 5.43586 0.000562 -0.005584 -0.000959 9.19810 7.36318 6.62407 -0.003968 0.004720 0.006697 1.13860 2.18782 6.62407 -0.003968 -0.004720 0.006697 9.44224 7.62580 11.79833 -0.016533 -0.005337 -0.007816 1.38274 1.92520 11.79833 -0.016533 0.005337 -0.007816 7.10127 5.28087 7.06660 -0.000161 0.004902 -0.017300 15.16077 4.27013 7.06660 -0.000161 -0.004902 -0.017300 7.17589 9.14489 10.22291 -0.011174 -0.003118 0.016871 15.23539 0.40611 10.22291 -0.011174 0.003118 0.016871 6.61293 4.63998 5.72027 0.001379 -0.003758 -0.009411 14.67243 4.91102 5.72027 0.001379 0.003758 -0.009411 6.64012 0.42582 11.44591 0.001109 -0.017223 -0.012328 14.69962 9.12518 11.44591 0.001109 0.017223 -0.012328 ----------------------------------------------------------------------------------- total drift: -0.021369 -0.000000 0.011978 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2871683326 eV energy without entropy= -648.2871683326 energy(sigma->0) = -648.28716833 d Force = 0.1953120E-03[-0.335E-03, 0.726E-03] d Energy = 0.2489189E-03-0.536E-04 d Force =-0.8755827E+01[-0.875E+01,-0.876E+01] d Ewald =-0.8755826E+01-0.732E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.2426127E-04 (-0.6679540E-02) number of electron 480.0000014 magnetization augmentation part 17.4874071 magnetization free energy = -0.640612977191E+03 energy without entropy= -0.640612977191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1462809E-03 (-0.1612269E-03) number of electron 480.0000014 magnetization augmentation part 17.4875664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7639 0.7639 free energy = -0.640613123472E+03 energy without entropy= -0.640613123472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.7060371E-05 (-0.2419977E-05) number of electron 480.0000014 magnetization augmentation part 17.4875664 magnetization free energy = -0.640613116412E+03 energy without entropy= -0.640613116412E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0802 2 -40.0802 3 -39.5570 4 -39.5570 5 -39.0406 6 -39.0406 7 -43.0124 8 -43.0124 9 -43.6398 10 -43.6398 11 -42.7450 12 -42.7450 13 -97.6990 14 -97.6990 15 -97.7562 16 -97.7562 17 -96.5776 18 -96.5776 19 -97.5536 20 -97.5536 21 -96.8585 22 -96.8585 23 -97.4135 24 -97.4135 25 -96.6842 26 -96.6842 27 -97.8902 28 -97.8902 29 -97.8140 30 -97.8140 31 -79.7083 32 -79.7083 33 -79.1966 34 -79.1966 35 -79.0921 36 -79.0921 37 -78.8908 38 -78.8908 39 -79.6489 40 -79.6489 41 -78.4057 42 -78.4057 43 -79.7026 44 -79.7026 45 -79.1729 46 -79.1729 47 -79.5143 48 -79.5143 49 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.57402 -8.82242 -8.18505 -0.00000 0.00000 0.11951 ------------------------------------------------------------------------------------- Total -10.45790 -13.92114 -2.77416 0.00000 0.00000 -0.64274 in kB -4.18596 -5.57218 -1.11040 0.00000 0.00000 -0.25727 external pressure = -3.62 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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-.380E+01 -.592E+00 0.696E+01 -.314E-03 -.207E-03 -.405E-05 -.336E+02 0.776E+01 0.715E+01 0.374E+02 -.837E+01 -.141E+02 -.380E+01 0.592E+00 0.696E+01 -.314E-03 0.207E-03 -.405E-05 0.433E+01 0.668E+02 0.112E+03 -.451E+01 -.735E+02 -.116E+03 0.172E+00 0.670E+01 0.403E+01 0.314E-03 -.233E-03 0.171E-03 0.433E+01 -.668E+02 0.112E+03 -.451E+01 0.735E+02 -.116E+03 0.172E+00 -.670E+01 0.403E+01 0.314E-03 0.233E-03 0.171E-03 0.882E+01 -.689E+02 -.118E+03 -.943E+01 0.759E+02 0.121E+03 0.603E+00 -.697E+01 -.286E+01 -.368E-03 -.320E-03 -.121E-03 0.882E+01 0.689E+02 -.118E+03 -.943E+01 -.759E+02 0.121E+03 0.603E+00 0.697E+01 -.286E+01 -.368E-03 0.320E-03 -.121E-03 ----------------------------------------------------------------------------------------------- -.385E+02 0.687E-10 -.113E+03 -.439E-12 0.114E-12 -.405E-11 0.385E+02 0.000E+00 0.113E+03 0.178E-01 -.206E-10 0.278E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.07298 2.22883 4.05455 0.008228 -0.000751 -0.001966 12.13248 7.32217 4.05455 0.008228 0.000751 -0.001966 1.26557 7.00768 6.47761 0.006228 -0.004320 -0.007404 9.32507 2.54332 6.47761 0.006228 0.004320 -0.007404 1.41332 7.23957 10.72391 0.000177 -0.001166 0.003131 9.47282 2.31143 10.72391 0.000177 0.001166 0.003131 4.03157 2.35898 8.50007 -0.011531 -0.013735 0.008440 12.09107 7.19202 8.50007 -0.011531 0.013735 0.008440 6.80995 7.25529 5.16117 -0.002069 -0.015696 0.021855 14.86945 2.29571 5.16117 -0.002069 0.015696 0.021855 6.79759 7.25087 12.11106 0.006268 0.006372 -0.003039 14.85709 2.30013 12.11106 0.006268 -0.006372 -0.003039 11.91468 2.37274 8.41377 0.006418 -0.003756 0.005264 3.85518 7.17826 8.41377 0.006418 0.003756 0.005264 2.46583 9.20212 4.59077 0.004374 0.007189 -0.001056 10.52533 0.34888 4.59077 0.004374 -0.007189 -0.001056 2.84802 5.05966 12.27648 -0.002813 -0.001019 0.006657 10.90752 4.49134 12.27648 -0.002813 0.001019 0.006657 2.66369 4.79209 4.71209 0.006203 -0.001558 -0.011448 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0.002471 4.15184 1.13159 6.71354 0.012185 0.012025 0.006574 12.21134 8.41941 6.71354 0.012185 -0.012025 0.006574 4.31491 3.37417 10.23048 -0.008488 0.007959 -0.004331 12.37441 6.17683 10.23048 -0.008488 -0.007959 -0.004331 7.76540 6.05039 3.66850 0.005517 -0.010120 -0.013390 15.82490 3.50061 3.66850 0.005517 0.010120 -0.013390 7.56315 8.46034 13.71788 0.017082 0.033031 -0.020589 15.62265 1.09066 13.71788 0.017082 -0.033031 -0.020589 4.89788 7.01788 4.40229 0.000512 0.007335 0.004051 12.95738 2.53312 4.40229 0.000512 -0.007335 0.004051 4.80363 7.47572 12.68662 -0.019207 0.009756 -0.002709 12.86313 2.07528 12.68662 -0.019207 -0.009756 -0.002709 6.99524 9.04726 3.98600 -0.009234 0.037817 0.031225 15.05474 0.50374 3.98600 -0.009234 -0.037817 0.031225 6.64487 5.42203 13.13425 0.023307 -0.088762 -0.040862 14.70437 4.12897 13.13425 0.023307 0.088762 -0.040862 6.07703 8.47184 6.72921 -0.009022 -0.015077 0.032849 14.13653 1.07916 6.72921 -0.009022 0.015077 0.032849 6.29429 6.37690 10.32010 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-0.006772 15.13159 9.11342 4.28121 -0.005481 0.031584 -0.006772 5.46943 6.53101 9.80817 0.015898 -0.001783 0.011217 13.52893 3.01999 9.80817 0.015898 0.001783 0.011217 5.40565 7.99904 7.30673 0.014982 0.016813 -0.026973 13.46515 1.55196 7.30673 0.014982 -0.016813 -0.026973 6.85573 5.73348 9.82804 -0.037667 0.040606 0.032941 14.91523 3.81752 9.82804 -0.037667 -0.040606 0.032941 6.80218 8.79935 7.33323 -0.012086 0.001323 -0.014145 14.86168 0.75165 7.33323 -0.012086 -0.001323 -0.014145 9.32959 6.06478 11.94159 -0.017954 0.009113 -0.007315 1.27009 3.48622 11.94159 -0.017954 -0.009113 -0.007315 9.23603 8.41525 5.43543 0.001061 0.005933 -0.001202 1.17653 1.13575 5.43543 0.001061 -0.005933 -0.001202 9.19803 7.36294 6.62326 -0.003261 0.003410 0.009216 1.13853 2.18806 6.62326 -0.003261 -0.003410 0.009216 9.44216 7.62572 11.79839 -0.014364 -0.002870 -0.007506 1.38266 1.92528 11.79839 -0.014364 0.002870 -0.007506 7.10100 5.28091 7.06634 0.001351 0.003320 -0.014742 15.16050 4.27009 7.06634 0.001351 -0.003320 -0.014742 7.17605 9.14487 10.22304 -0.009906 -0.002607 0.014437 15.23555 0.40613 10.22304 -0.009906 0.002607 0.014437 6.61272 4.63964 5.72003 0.001979 -0.000349 -0.006902 14.67222 4.91136 5.72003 0.001979 0.000349 -0.006902 6.64051 0.42573 11.44618 0.000723 -0.014604 -0.012224 14.70001 9.12527 11.44618 0.000723 0.014604 -0.012224 ----------------------------------------------------------------------------------- total drift: -0.023057 0.000000 0.010179 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2872209723 eV energy without entropy= -648.2872209723 energy(sigma->0) = -648.28722097 d Force = 0.4887489E-04[-0.815E-05, 0.106E-03] d Energy = 0.5263970E-04-0.376E-05 d Force = 0.2765433E+01[ 0.277E+01, 0.277E+01] d Ewald = 0.2765432E+01 0.120E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.9143075E-04 (-0.1176220E-02) number of electron 480.0000014 magnetization augmentation part 17.4876671 magnetization free energy = -0.640613214903E+03 energy without entropy= -0.640613214903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3153932E-04 (-0.3308197E-04) number of electron 480.0000014 magnetization augmentation part 17.4876413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7270 0.7270 free energy = -0.640613246442E+03 energy without entropy= -0.640613246442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.1601136E-05 (-0.2769556E-06) number of electron 480.0000014 magnetization augmentation part 17.4876413 magnetization free energy = -0.640613244841E+03 energy without entropy= -0.640613244841E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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----------------------------------------------------------------------------------- total drift: -0.021045 -0.000000 0.014027 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2874105764 eV energy without entropy= -648.2874105764 energy(sigma->0) = -648.28741058 d Force = 0.1901743E-03[ 0.186E-03, 0.195E-03] d Energy = 0.1896041E-03 0.570E-06 d Force =-0.1426263E+01[-0.143E+01,-0.143E+01] d Ewald =-0.1426262E+01-0.707E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000190 1 .order -0.000190 -0.000195 -0.000186 (g-gl).g = 0.518E-02 g.g = 0.517E-02 gl.gl = 0.165E-02 g(Force) = 0.517E-02 g(Stress)= 0.000E+00 ortho = 0.265E-04 gamma = 3.14791 trial = 0.03703 opt step = 0.14813 (harmonic = 0.82662) maximal distance =0.00130519 next E = -648.289392 (d E = -0.00217) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1289595E-03 (-0.9866875E-02) number of electron 480.0000014 magnetization augmentation part 17.4882384 magnetization free energy = -0.640613375402E+03 energy without entropy= -0.640613375402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2141558E-03 (-0.2398028E-03) number of electron 480.0000014 magnetization augmentation part 17.4881245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8063 0.8063 free energy = -0.640613589557E+03 energy without entropy= -0.640613589557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8642983E-05 (-0.3641418E-05) number of electron 480.0000014 magnetization augmentation part 17.4881245 magnetization free energy = -0.640613580914E+03 energy without entropy= -0.640613580914E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0802 2 -40.0802 3 -39.5570 4 -39.5570 5 -39.0404 6 -39.0404 7 -43.0122 8 -43.0122 9 -43.6397 10 -43.6397 11 -42.7460 12 -42.7460 13 -97.6994 14 -97.6994 15 -97.7566 16 -97.7566 17 -96.5779 18 -96.5779 19 -97.5537 20 -97.5537 21 -96.8588 22 -96.8588 23 -97.4127 24 -97.4127 25 -96.6834 26 -96.6834 27 -97.8899 28 -97.8899 29 -97.8145 30 -97.8145 31 -79.7099 32 -79.7099 33 -79.1959 34 -79.1959 35 -79.0943 36 -79.0943 37 -78.8887 38 -78.8887 39 -79.6502 40 -79.6502 41 -78.4058 42 -78.4058 43 -79.7034 44 -79.7034 45 -79.1735 46 -79.1735 47 -79.5160 48 -79.5160 49 -78.7173 50 -78.7173 51 -80.1521 52 -80.1521 53 -78.8775 54 -78.8775 55 -79.7511 56 -79.7511 57 -78.8445 58 -78.8445 59 -79.4684 60 -79.4684 61 -78.6665 62 -78.6665 63 -79.3648 64 -79.3648 65 -78.6529 66 -78.6529 67 -42.9021 68 -42.9021 69 -43.0015 70 -43.0015 71 -42.7620 72 -42.7620 73 -42.7412 74 -42.7412 75 -42.4888 76 -42.4888 77 -42.0396 78 -42.0396 79 -42.6433 80 -42.6433 81 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----------------------------------------------------------------------------------- total drift: -0.021479 -0.000000 0.017994 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2879303299 eV energy without entropy= -648.2879303299 energy(sigma->0) = -648.28793033 d Force = 0.5144125E-03[ 0.471E-03, 0.557E-03] d Energy = 0.5197535E-03-0.534E-05 d Force =-0.4277723E+01[-0.428E+01,-0.428E+01] d Ewald =-0.4277722E+01-0.949E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.3915844E-03 (-0.3938945E-01) number of electron 480.0000014 magnetization augmentation part 17.4893445 magnetization free energy = -0.640613197973E+03 energy without entropy= -0.640613197973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8524545E-03 (-0.9540215E-03) number of electron 480.0000014 magnetization augmentation part 17.4891195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8121 0.8121 free energy = -0.640614050427E+03 energy without entropy= -0.640614050427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3367270E-04 (-0.1528643E-04) number of electron 480.0000014 magnetization augmentation part 17.4889993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5012 1.0518 1.9506 free energy = -0.640614016755E+03 energy without entropy= -0.640614016755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.9412193E-05 (-0.1560868E-04) number of electron 480.0000014 magnetization augmentation part 17.4891818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3239 2.2243 1.0263 0.7211 free energy = -0.640614007343E+03 energy without entropy= -0.640614007343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2182278E-05 (-0.2490163E-05) number of electron 480.0000014 magnetization augmentation part 17.4891818 magnetization free energy = -0.640614009525E+03 energy without entropy= -0.640614009525E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0792 2 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7.33459 -0.007573 -0.000250 -0.010485 14.86182 0.75019 7.33459 -0.007573 0.000250 -0.010485 9.32966 6.06478 11.94181 -0.013850 0.008144 -0.005118 1.27016 3.48622 11.94181 -0.013850 -0.008144 -0.005118 9.23809 8.41530 5.43706 0.000827 0.006074 0.001316 1.17859 1.13570 5.43706 0.000827 -0.006074 0.001316 9.19824 7.36391 6.62652 -0.001977 0.008920 0.005885 1.13874 2.18709 6.62652 -0.001977 -0.008920 0.005885 9.44222 7.62599 11.79800 -0.008909 -0.001596 -0.005244 1.38272 1.92501 11.79800 -0.008909 0.001596 -0.005244 7.10205 5.28082 7.06705 0.003487 0.006507 -0.009449 15.16155 4.27018 7.06705 0.003487 -0.006507 -0.009449 7.17529 9.14490 10.22279 -0.006702 -0.001648 0.008324 15.23479 0.40610 10.22279 -0.006702 0.001648 0.008324 6.61355 4.64094 5.72083 0.000226 -0.003350 -0.010095 14.67305 4.91006 5.72083 0.000226 0.003350 -0.010095 6.63903 0.42580 11.44497 0.000491 -0.001595 -0.004256 14.69853 9.12520 11.44497 0.000491 0.001595 -0.004256 ----------------------------------------------------------------------------------- total drift: -0.026996 -0.000000 0.004848 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2887269975 eV energy without entropy= -648.2887269975 energy(sigma->0) = -648.28872700 d Force = 0.7945477E-03[ 0.646E-03, 0.943E-03] d Energy = 0.7966676E-03-0.212E-05 d Force =-0.8550649E+01[-0.855E+01,-0.855E+01] d Ewald =-0.8550651E+01 0.222E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3454316E-02 (-0.1594583E+00) number of electron 480.0000015 magnetization augmentation part 17.4914924 magnetization free energy = -0.640610553027E+03 energy without entropy= -0.640610553027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3621784E-02 (-0.3990078E-02) number of electron 480.0000015 magnetization augmentation part 17.4911240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7966 0.7966 free energy = -0.640614174811E+03 energy without entropy= -0.640614174811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1508079E-03 (-0.5960694E-04) number of electron 480.0000015 magnetization augmentation part 17.4908552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5144 1.0425 1.9863 free energy = -0.640614024003E+03 energy without entropy= -0.640614024003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.5696429E-04 (-0.6949047E-04) number of electron 480.0000015 magnetization augmentation part 17.4911511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3027 2.1815 1.0322 0.6945 free energy = -0.640613967039E+03 energy without entropy= -0.640613967039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6585793E-05 (-0.1122921E-04) number of electron 480.0000015 magnetization augmentation part 17.4910636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3185 2.4160 1.0254 1.0254 0.8072 free energy = -0.640613973624E+03 energy without entropy= -0.640613973624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1820295E-05 (-0.3148758E-05) number of electron 480.0000015 magnetization augmentation part 17.4910636 magnetization free energy = -0.640613971804E+03 energy without entropy= -0.640613971804E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0776 2 -40.0776 3 -39.5583 4 -39.5583 5 -39.0396 6 -39.0396 7 -43.0106 8 -43.0106 9 -43.6357 10 -43.6357 11 -42.7492 12 -42.7492 13 -97.7013 14 -97.7013 15 -97.7581 16 -97.7581 17 -96.5791 18 -96.5791 19 -97.5539 20 -97.5539 21 -96.8606 22 -96.8606 23 -97.4102 24 -97.4102 25 -96.6813 26 -96.6813 27 -97.8848 28 -97.8848 29 -97.8160 30 -97.8160 31 -79.7145 32 -79.7145 33 -79.1921 34 -79.1921 35 -79.1059 36 -79.1059 37 -78.8803 38 -78.8803 39 -79.6552 40 -79.6552 41 -78.4054 42 -78.4054 43 -79.7058 44 -79.7058 45 -79.1783 46 -79.1783 47 -79.5218 48 -79.5218 49 -78.7226 50 -78.7226 51 -80.1446 52 -80.1446 53 -78.8775 54 -78.8775 55 -79.7431 56 -79.7431 57 -78.8490 58 -78.8490 59 -79.4578 60 -79.4578 61 -78.6671 62 -78.6671 63 -79.3667 64 -79.3667 65 -78.6576 66 -78.6576 67 -42.9030 68 -42.9030 69 -43.0071 70 -43.0071 71 -42.7572 72 -42.7572 73 -42.7337 74 -42.7337 75 -42.4998 76 -42.4998 77 -42.0286 78 -42.0286 79 -42.6551 80 -42.6551 81 -42.4890 82 -42.4890 83 -41.5384 84 -41.5384 85 -43.0615 86 -43.0615 87 -41.6526 88 -41.6526 89 -43.2110 90 -43.2110 91 -42.6373 92 -42.6373 93 -43.0891 94 -43.0891 95 -43.3111 96 -43.3111 97 -43.0458 98 -43.0458 99 -42.8059 100 -42.8059 101 -42.2129 102 -42.2129 103 -41.9557 104 -41.9557 105 -43.0383 106 -43.0383 107 -42.8002 108 -42.8002 109 -44.0313 110 -44.0313 111 -42.0593 112 -42.0593 113 -43.4492 114 -43.4492 115 -42.4270 116 -42.4270 117 -42.8056 118 -42.8056 119 -42.3939 120 -42.3939 121 -42.9356 122 -42.9356 123 -42.0246 124 -42.0246 125 -42.9015 126 -42.9015 127 -42.8353 128 -42.8353 129 -41.9864 130 -41.9864 131 -42.7244 132 -42.7244 133 -42.3444 134 -42.3444 135 -42.8415 136 -42.8415 137 -41.9415 138 -41.9415 E-fermi : -3.9530 XC(G=0): -3.6510 alpha+bet : -2.6498 Fermi energy: -3.9529574837 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7978 2.00000 2 -32.7978 2.00000 3 -32.2750 2.00000 4 -32.2750 2.00000 5 -31.7587 2.00000 6 -31.7587 2.00000 7 -24.7731 2.00000 8 -24.7725 2.00000 9 -24.4679 2.00000 10 -24.4339 2.00000 11 -24.4187 2.00000 12 -24.3773 2.00000 13 -24.3399 2.00000 14 -24.3364 2.00000 15 -24.1823 2.00000 16 -24.1731 2.00000 17 -24.0919 2.00000 18 -24.0904 2.00000 19 -23.9658 2.00000 20 -23.9557 2.00000 21 -23.9452 2.00000 22 -23.9342 2.00000 23 -23.8703 2.00000 24 -23.8703 2.00000 25 -23.8600 2.00000 26 -23.8585 2.00000 27 -23.7066 2.00000 28 -23.7066 2.00000 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0.00000 280 3.2417 0.00000 281 3.3004 0.00000 282 3.3222 0.00000 283 3.3465 0.00000 284 3.3621 0.00000 285 3.3812 0.00000 286 3.4048 0.00000 287 3.4258 0.00000 288 3.4570 0.00000 289 3.4621 0.00000 290 3.4973 0.00000 291 3.5535 0.00000 292 3.6269 0.00000 293 3.6615 0.00000 294 3.6958 0.00000 295 3.6998 0.00000 296 3.7374 0.00000 297 3.7628 0.00000 298 3.7838 0.00000 299 3.8278 0.00000 300 3.8355 0.00000 301 3.8492 0.00000 302 3.8781 0.00000 303 3.8833 0.00000 304 3.8889 0.00000 305 3.9587 0.00000 306 3.9882 0.00000 307 4.0104 0.00000 308 4.0682 0.00000 309 4.0745 0.00000 310 4.1019 0.00000 311 4.1254 0.00000 312 4.1459 0.00000 313 4.2121 0.00000 314 4.2537 0.00000 315 4.2789 0.00000 316 4.2997 0.00000 317 4.3274 0.00000 318 4.3281 0.00000 319 4.3562 0.00000 320 4.3774 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.7978 2.00000 2 -32.7978 2.00000 3 -32.2750 2.00000 4 -32.2750 2.00000 5 -31.7587 2.00000 6 -31.7587 2.00000 7 -24.7730 2.00000 8 -24.7724 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0.000E+00 0.112E+03 0.275E-01 0.177E-11 0.541E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.07758 2.22931 4.05195 0.008812 -0.001830 -0.005331 12.13708 7.32169 4.05195 0.008812 0.001830 -0.005331 1.27248 7.00562 6.47830 -0.001363 -0.004709 -0.013783 9.33198 2.54538 6.47830 -0.001363 0.004709 -0.013783 1.41284 7.23720 10.72708 -0.001376 0.001501 -0.001343 9.47234 2.31380 10.72708 -0.001376 -0.001501 -0.001343 4.02803 2.35989 8.49805 -0.009600 -0.032637 0.028011 12.08753 7.19111 8.49805 -0.009600 0.032637 0.028011 6.81277 7.25594 5.16437 0.010256 0.005472 0.024150 14.87227 2.29506 5.16437 0.010256 -0.005472 0.024150 6.79694 7.25196 12.10901 0.009894 -0.007144 -0.000442 14.85644 2.29904 12.10901 0.009894 0.007144 -0.000442 11.91591 2.37294 8.41359 0.003840 0.000260 0.004490 3.85641 7.17806 8.41359 0.003840 -0.000260 0.004490 2.46923 9.20369 4.58975 0.005169 0.004027 -0.001275 10.52873 0.34731 4.58975 0.005169 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0.024534 14.70237 4.13023 13.13020 -0.027619 0.007216 0.024534 6.08017 8.47066 6.73191 -0.027972 -0.001890 0.016978 14.13967 1.08034 6.73191 -0.027972 0.001890 0.016978 6.29654 6.37737 10.31728 -0.014218 0.005051 -0.015334 14.35604 3.17363 10.31728 -0.014218 -0.005051 -0.015334 8.77434 7.60448 5.76595 -0.006615 -0.003828 0.000769 0.71484 1.94652 5.76595 -0.006615 0.003828 0.000769 8.81569 6.86512 11.66634 -0.002135 -0.005137 0.009157 0.75619 2.68588 11.66634 -0.002135 0.005137 0.009157 6.62108 5.49369 6.22605 0.001130 -0.000547 0.006357 14.68058 4.05731 6.22605 0.001130 0.000547 0.006357 6.70266 9.05358 11.07983 0.003315 -0.007360 -0.012618 14.76216 0.49742 11.07983 0.003315 0.007360 -0.012618 9.49110 6.31854 8.54561 -0.012745 -0.014465 0.007525 1.43160 3.23246 8.54561 -0.012745 0.014465 0.007525 9.48319 7.91168 8.65943 -0.003716 0.010073 0.003801 1.42369 1.63932 8.65943 -0.003716 -0.010073 0.003801 6.60188 3.12416 8.51621 0.003160 -0.001363 0.002449 14.66138 6.42684 8.51621 0.003160 0.001363 0.002449 6.69435 1.56414 8.51353 0.002699 -0.005740 0.004262 14.75385 7.98686 8.51353 0.002699 0.005740 0.004262 11.59439 5.24744 6.57157 -0.002135 0.012575 -0.018468 3.53489 4.30356 6.57157 -0.002135 -0.012575 -0.018468 11.55467 8.99547 10.47260 0.008077 0.011743 -0.014712 3.49517 0.55553 10.47260 0.008077 -0.011743 -0.014712 4.04880 5.00794 7.87853 0.007755 0.016535 0.018578 12.10830 4.54306 7.87853 0.007755 -0.016535 0.018578 3.84797 9.23960 9.18503 -0.005298 0.010546 0.025591 11.90747 0.31140 9.18503 -0.005298 -0.010546 0.025591 11.81576 5.60243 10.83064 0.010223 0.010107 -0.014627 3.75626 3.94857 10.83064 0.010223 -0.010107 -0.014627 11.50983 8.98342 6.29765 -0.008437 -0.009104 -0.000682 3.45033 0.56758 6.29765 -0.008437 0.009104 -0.000682 5.05897 3.05224 10.80474 0.007126 -0.006170 0.001731 13.11847 6.49876 10.80474 0.007126 0.006170 0.001731 4.94729 0.55415 6.70635 0.014675 -0.002104 0.005659 13.00679 8.99685 6.70635 0.014675 0.002104 0.005659 0.42289 0.81245 13.49877 0.021030 0.002072 -0.005663 8.48239 8.73855 13.49877 0.021030 -0.002072 -0.005663 0.60278 3.72753 4.02130 -0.013516 -0.000235 -0.006039 8.66228 5.82347 4.02130 -0.013516 0.000235 -0.006039 7.36805 5.17517 3.49860 -0.007101 -0.014886 -0.004762 15.42755 4.37583 3.49860 -0.007101 0.014886 -0.004762 7.08594 9.29572 13.87636 -0.006738 -0.002347 0.000887 15.14544 0.25528 13.87636 -0.006738 0.002347 0.000887 12.37002 3.31858 4.52190 0.009105 0.007232 0.005647 4.31052 6.23242 4.52190 0.009105 -0.007232 0.005647 12.29102 1.27364 12.62988 -0.007916 -0.007072 -0.001229 4.23152 8.27736 12.62988 -0.007916 0.007072 -0.001229 4.18635 6.70018 12.58745 -0.000225 0.001641 -0.001918 12.24585 2.85082 12.58745 -0.000225 -0.001641 -0.001918 4.27663 7.77738 4.33520 0.000888 0.023260 0.004767 12.33613 1.77362 4.33520 0.000888 -0.023260 0.004767 5.83065 5.33488 13.66108 0.031335 0.000742 -0.026587 13.89015 4.21612 13.66108 0.031335 -0.000742 -0.026587 7.58418 8.98201 3.21568 -0.003822 0.023528 0.024859 15.64368 0.56899 3.21568 -0.003822 -0.023528 0.024859 6.76681 4.52160 12.72597 -0.002963 0.006513 0.000840 14.82631 5.02940 12.72597 -0.002963 -0.006513 0.000840 7.07368 0.44098 4.28524 0.006243 -0.000796 -0.006820 15.13318 9.11002 4.28524 0.006243 0.000796 -0.006820 5.47001 6.52975 9.80782 0.013262 -0.003723 0.003471 13.52951 3.02125 9.80782 0.013262 0.003723 0.003471 5.40626 8.00043 7.30809 0.018413 0.011869 -0.019461 13.46576 1.55057 7.30809 0.018413 -0.011869 -0.019461 6.85525 5.73156 9.82835 -0.003307 0.000369 -0.001012 14.91475 3.81944 9.82835 -0.003307 -0.000369 -0.001012 6.80249 8.80257 7.33622 -0.001446 -0.002028 -0.005712 14.86199 0.74843 7.33622 -0.001446 0.002028 -0.005712 9.32975 6.06477 11.94207 -0.008839 0.006944 -0.002405 1.27025 3.48623 11.94207 -0.008839 -0.006944 -0.002405 9.24055 8.41537 5.43902 0.000903 0.007364 0.004086 1.18105 1.13563 5.43902 0.000903 -0.007364 0.004086 9.19848 7.36507 6.63044 0.000288 0.015495 0.003145 1.13898 2.18593 6.63044 0.000288 -0.015495 0.003145 9.44229 7.62631 11.79752 -0.002136 0.000092 -0.002619 1.38279 1.92469 11.79752 -0.002136 -0.000092 -0.002619 7.10330 5.28070 7.06789 0.005932 0.010929 -0.003654 15.16280 4.27030 7.06789 0.005932 -0.010929 -0.003654 7.17437 9.14494 10.22249 -0.002999 -0.000496 0.001088 15.23387 0.40606 10.22249 -0.002999 0.000496 0.001088 6.61455 4.64250 5.72180 -0.001746 -0.006933 -0.013950 14.67405 4.90850 5.72180 -0.001746 0.006933 -0.013950 6.63726 0.42589 11.44352 -0.000202 0.013733 0.004868 14.69676 9.12511 11.44352 -0.000202 -0.013733 0.004868 ----------------------------------------------------------------------------------- total drift: -0.032448 -0.000000 0.001326 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2894281380 eV energy without entropy= -648.2894281380 energy(sigma->0) = -648.28942814 d Force = 0.6967751E-03[ 0.101E-03, 0.129E-02] d Energy = 0.7011405E-03-0.437E-05 d Force =-0.1708212E+02[-0.171E+02,-0.171E+02] d Ewald =-0.1708212E+02 0.218E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.6643203E-04 (-0.6545542E-02) number of electron 480.0000015 magnetization augmentation part 17.4914686 magnetization free energy = -0.640614040056E+03 energy without entropy= -0.640614040056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1555020E-03 (-0.1742216E-03) number of electron 480.0000015 magnetization augmentation part 17.4914080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8052 0.8052 free energy = -0.640614195558E+03 energy without entropy= -0.640614195558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6832823E-05 (-0.2826517E-05) number of electron 480.0000015 magnetization augmentation part 17.4914080 magnetization free energy = -0.640614188726E+03 energy without entropy= -0.640614188726E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0774 2 -40.0774 3 -39.5583 4 -39.5583 5 -39.0396 6 -39.0396 7 -43.0104 8 -43.0104 9 -43.6353 10 -43.6353 11 -42.7498 12 -42.7498 13 -97.7006 14 -97.7006 15 -97.7584 16 -97.7584 17 -96.5788 18 -96.5788 19 -97.5536 20 -97.5536 21 -96.8614 22 -96.8614 23 -97.4103 24 -97.4103 25 -96.6818 26 -96.6818 27 -97.8848 28 -97.8848 29 -97.8166 30 -97.8166 31 -79.7146 32 -79.7146 33 -79.1914 34 -79.1914 35 -79.1051 36 -79.1051 37 -78.8813 38 -78.8813 39 -79.6550 40 -79.6550 41 -78.4061 42 -78.4061 43 -79.7054 44 -79.7054 45 -79.1787 46 -79.1787 47 -79.5214 48 -79.5214 49 -78.7228 50 -78.7228 51 -80.1438 52 -80.1438 53 -78.8785 54 -78.8785 55 -79.7443 56 -79.7443 57 -78.8501 58 -78.8501 59 -79.4572 60 -79.4572 61 -78.6681 62 -78.6681 63 -79.3667 64 -79.3667 65 -78.6578 66 -78.6578 67 -42.8988 68 -42.8988 69 -43.0067 70 -43.0067 71 -42.7567 72 -42.7567 73 -42.7302 74 -42.7302 75 -42.5005 76 -42.5005 77 -42.0275 78 -42.0275 79 -42.6518 80 -42.6518 81 -42.4898 82 -42.4898 83 -41.5436 84 -41.5436 85 -43.0621 86 -43.0621 87 -41.6485 88 -41.6485 89 -43.2094 90 -43.2094 91 -42.6350 92 -42.6350 93 -43.0939 94 -43.0939 95 -43.3045 96 -43.3045 97 -43.0481 98 -43.0481 99 -42.8065 100 -42.8065 101 -42.2128 102 -42.2128 103 -41.9566 104 -41.9566 105 -43.0360 106 -43.0360 107 -42.8090 108 -42.8090 109 -44.0329 110 -44.0329 111 -42.0627 112 -42.0627 113 -43.4490 114 -43.4490 115 -42.4318 116 -42.4318 117 -42.8127 118 -42.8127 119 -42.3968 120 -42.3968 121 -42.9363 122 -42.9363 123 -42.0275 124 -42.0275 125 -42.8999 126 -42.8999 127 -42.8353 128 -42.8353 129 -41.9873 130 -41.9873 131 -42.7263 132 -42.7263 133 -42.3469 134 -42.3469 135 -42.8388 136 -42.8388 137 -41.9396 138 -41.9396 E-fermi : -3.9547 XC(G=0): -3.6527 alpha+bet : -2.6498 Fermi energy: -3.9547230848 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7976 2.00000 2 -32.7976 2.00000 3 -32.2750 2.00000 4 -32.2750 2.00000 5 -31.7587 2.00000 6 -31.7587 2.00000 7 -24.7734 2.00000 8 -24.7728 2.00000 9 -24.4680 2.00000 10 -24.4337 2.00000 11 -24.4189 2.00000 12 -24.3770 2.00000 13 -24.3393 2.00000 14 -24.3359 2.00000 15 -24.1836 2.00000 16 -24.1740 2.00000 17 -24.0916 2.00000 18 -24.0901 2.00000 19 -23.9652 2.00000 20 -23.9553 2.00000 21 -23.9444 2.00000 22 -23.9334 2.00000 23 -23.8705 2.00000 24 -23.8705 2.00000 25 -23.8585 2.00000 26 -23.8570 2.00000 27 -23.7054 2.00000 28 -23.7053 2.00000 29 -23.5799 2.00000 30 -23.5796 2.00000 31 -23.4609 2.00000 32 -23.4608 2.00000 33 -23.4480 2.00000 34 -23.4478 2.00000 35 -23.2807 2.00000 36 -23.2804 2.00000 37 -23.2410 2.00000 38 -23.2384 2.00000 39 -23.2024 2.00000 40 -23.2001 2.00000 41 -22.9277 2.00000 42 -22.9274 2.00000 43 -17.5182 2.00000 44 -17.5148 2.00000 45 -17.4459 2.00000 46 -17.4396 2.00000 47 -17.3695 2.00000 48 -17.3692 2.00000 49 -17.2872 2.00000 50 -17.2782 2.00000 51 -17.1890 2.00000 52 -17.1851 2.00000 53 -17.0069 2.00000 54 -16.9972 2.00000 55 -16.4257 2.00000 56 -16.4255 2.00000 57 -16.3349 2.00000 58 -16.3346 2.00000 59 -16.2682 2.00000 60 -16.2636 2.00000 61 -16.2031 2.00000 62 -16.2020 2.00000 63 -16.1809 2.00000 64 -16.1764 2.00000 65 -16.1534 2.00000 66 -16.1500 2.00000 67 -15.7530 2.00000 68 -15.7489 2.00000 69 -15.7413 2.00000 70 -15.7404 2.00000 71 -15.7052 2.00000 72 -15.7005 2.00000 73 -15.2382 2.00000 74 -15.2376 2.00000 75 -15.2098 2.00000 76 -15.2089 2.00000 77 -15.1776 2.00000 78 -15.1759 2.00000 79 -12.5235 2.00000 80 -12.5235 2.00000 81 -12.2072 2.00000 82 -12.1677 2.00000 83 -12.1151 2.00000 84 -12.0918 2.00000 85 -12.0830 2.00000 86 -12.0569 2.00000 87 -12.0492 2.00000 88 -12.0441 2.00000 89 -12.0068 2.00000 90 -12.0049 2.00000 91 -11.8611 2.00000 92 -11.7826 2.00000 93 -11.6899 2.00000 94 -11.6768 2.00000 95 -11.6568 2.00000 96 -11.6440 2.00000 97 -11.6369 2.00000 98 -11.6247 2.00000 99 -11.5349 2.00000 100 -11.5347 2.00000 101 -11.5308 2.00000 102 -11.5127 2.00000 103 -11.3718 2.00000 104 -11.3688 2.00000 105 -11.3504 2.00000 106 -11.3486 2.00000 107 -11.1749 2.00000 108 -11.1552 2.00000 109 -11.0615 2.00000 110 -10.9362 2.00000 111 -10.9087 2.00000 112 -10.7966 2.00000 113 -10.7371 2.00000 114 -10.7370 2.00000 115 -10.3024 2.00000 116 -10.2691 2.00000 117 -10.0627 2.00000 118 -10.0035 2.00000 119 -9.5070 2.00000 120 -9.4699 2.00000 121 -9.4271 2.00000 122 -9.3954 2.00000 123 -9.2891 2.00000 124 -9.2218 2.00000 125 -9.1185 2.00000 126 -9.1093 2.00000 127 -9.1015 2.00000 128 -9.0058 2.00000 129 -8.9545 2.00000 130 -8.9086 2.00000 131 -8.8811 2.00000 132 -8.8678 2.00000 133 -8.8342 2.00000 134 -8.8290 2.00000 135 -8.8127 2.00000 136 -8.7885 2.00000 137 -8.6168 2.00000 138 -8.5954 2.00000 139 -8.5461 2.00000 140 -8.4870 2.00000 141 -8.4195 2.00000 142 -8.3961 2.00000 143 -8.3137 2.00000 144 -8.2092 2.00000 145 -8.1556 2.00000 146 -8.1493 2.00000 147 -8.0597 2.00000 148 -8.0472 2.00000 149 -8.0166 2.00000 150 -7.9186 2.00000 151 -7.2275 2.00000 152 -7.2158 2.00000 153 -7.0924 2.00000 154 -7.0901 2.00000 155 -6.9471 2.00000 156 -6.9393 2.00000 157 -6.7878 2.00000 158 -6.7660 2.00000 159 -6.7298 2.00000 160 -6.7054 2.00000 161 -6.4981 2.00000 162 -6.4857 2.00000 163 -6.4098 2.00000 164 -6.3979 2.00000 165 -6.3744 2.00000 166 -6.3544 2.00000 167 -6.3050 2.00000 168 -6.2873 2.00000 169 -6.2255 2.00000 170 -6.1858 2.00000 171 -6.0874 2.00000 172 -6.0860 2.00000 173 -6.0079 2.00000 174 -5.9255 2.00000 175 -5.8845 2.00000 176 -5.8600 2.00000 177 -5.8541 2.00000 178 -5.8284 2.00000 179 -5.8123 2.00000 180 -5.7099 2.00000 181 -5.6869 2.00000 182 -5.6845 2.00000 183 -5.6679 2.00000 184 -5.6550 2.00000 185 -5.6467 2.00000 186 -5.6353 2.00000 187 -5.6147 2.00000 188 -5.6074 2.00000 189 -5.5780 2.00000 190 -5.5568 2.00000 191 -5.5482 2.00000 192 -5.5390 2.00000 193 -5.5252 2.00000 194 -5.5024 2.00000 195 -5.4849 2.00000 196 -5.4729 2.00000 197 -5.4672 2.00000 198 -5.4345 2.00000 199 -5.4280 2.00000 200 -5.4133 2.00000 201 -5.4112 2.00000 202 -5.3941 2.00000 203 -5.3857 2.00000 204 -5.3790 2.00000 205 -5.3656 2.00000 206 -5.3640 2.00000 207 -5.3625 2.00000 208 -5.3392 2.00000 209 -5.3132 2.00000 210 -5.3106 2.00000 211 -5.2807 2.00000 212 -5.2686 2.00000 213 -5.2561 2.00000 214 -5.2356 2.00000 215 -5.2075 2.00000 216 -5.2031 2.00000 217 -5.1870 2.00000 218 -5.1820 2.00000 219 -5.1626 2.00000 220 -5.1217 2.00000 221 -5.0090 2.00000 222 -4.9775 2.00000 223 -4.7821 2.00000 224 -4.7460 2.00000 225 -4.6326 2.00000 226 -4.6128 2.00000 227 -4.5671 2.00000 228 -4.5609 2.00000 229 -4.5079 2.00000 230 -4.4782 2.00000 231 -4.4574 2.00000 232 -4.4452 2.00000 233 -4.3950 2.00000 234 -4.3693 2.00000 235 -4.2970 2.00000 236 -4.2934 2.00000 237 -4.2504 2.00000 238 -4.2072 2.00000 239 -4.1964 2.00000 240 -4.1870 2.00000 241 -0.1014 0.00000 242 0.5534 0.00000 243 0.7120 0.00000 244 0.8512 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0.593E+00 0.698E+01 0.314E-03 0.211E-03 0.230E-03 0.426E+01 0.667E+02 0.112E+03 -.443E+01 -.735E+02 -.116E+03 0.165E+00 0.669E+01 0.404E+01 -.112E-03 0.398E-03 -.655E-04 0.426E+01 -.667E+02 0.112E+03 -.443E+01 0.735E+02 -.116E+03 0.165E+00 -.669E+01 0.404E+01 -.112E-03 -.398E-03 -.655E-04 0.904E+01 -.690E+02 -.118E+03 -.967E+01 0.761E+02 0.120E+03 0.625E+00 -.700E+01 -.285E+01 0.853E-04 -.270E-03 0.365E-03 0.904E+01 0.690E+02 -.118E+03 -.967E+01 -.761E+02 0.120E+03 0.625E+00 0.700E+01 -.285E+01 0.853E-04 0.270E-03 0.365E-03 ----------------------------------------------------------------------------------------------- -.380E+02 -.292E-10 -.112E+03 -.329E-12 -.853E-13 -.138E-11 0.380E+02 0.000E+00 0.112E+03 0.357E-01 -.170E-10 0.875E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.07812 2.22934 4.05165 0.008262 -0.002360 -0.005603 12.13762 7.32166 4.05165 0.008262 0.002360 -0.005603 1.27315 7.00538 6.47823 -0.001183 -0.004723 -0.013922 9.33265 2.54562 6.47823 -0.001183 0.004723 -0.013922 1.41278 7.23698 10.72737 -0.001390 0.001201 -0.001576 9.47228 2.31402 10.72737 -0.001390 -0.001201 -0.001576 4.02760 2.35967 8.49812 -0.008562 -0.029162 0.025871 12.08710 7.19133 8.49812 -0.008562 0.029162 0.025871 6.81315 7.25605 5.16491 0.009719 0.006457 0.022285 14.87265 2.29495 5.16491 0.009719 -0.006457 0.022285 6.79697 7.25200 12.10880 0.008845 -0.007989 -0.000230 14.85647 2.29900 12.10880 0.008845 0.007989 -0.000230 11.91607 2.37296 8.41362 0.001821 0.000826 0.004913 3.85657 7.17804 8.41362 0.001821 -0.000826 0.004913 2.46961 9.20388 4.58964 0.004063 0.003357 -0.001071 10.52911 0.34712 4.58964 0.004063 -0.003357 -0.001071 2.84803 5.05853 12.27963 -0.001148 -0.000616 0.004998 10.90753 4.49247 12.27963 -0.001148 0.000616 0.004998 2.66692 4.79096 4.70391 0.006227 0.003894 -0.003543 10.72642 4.76004 4.70391 0.006227 -0.003894 -0.003543 2.48804 0.18238 12.28155 -0.005070 -0.001852 -0.000868 10.54754 9.36862 12.28155 -0.005070 0.001852 -0.000868 6.97759 2.83512 4.40244 0.004688 0.007696 0.004728 15.03709 6.71588 4.40244 0.004688 -0.007696 0.004728 6.67005 2.45161 12.02253 -0.000442 -0.004149 -0.002968 14.72955 7.09939 12.02253 -0.000442 0.004149 -0.002968 0.25047 9.36325 8.46359 -0.003429 -0.008352 0.010184 8.30997 0.18775 8.46359 -0.003429 0.008352 0.010184 0.19980 4.97149 8.67115 -0.001777 0.004208 0.002546 8.25930 4.57951 8.67115 -0.001777 -0.004208 0.002546 1.90102 2.40573 8.25483 0.005589 0.000289 0.001787 9.96052 7.14527 8.25483 0.005589 -0.000289 0.001787 6.09266 2.31293 8.28632 0.001976 0.003428 -0.002572 14.15216 7.23807 8.28632 0.001976 -0.003428 -0.002572 3.96126 4.12711 7.44869 -0.006175 0.015747 -0.009307 12.02076 5.42389 7.44869 -0.006175 -0.015747 -0.009307 3.83891 0.60751 9.53783 -0.000389 0.016153 -0.018054 11.89841 8.94349 9.53783 -0.000389 -0.016153 -0.018054 4.15046 1.13515 6.71185 -0.002491 -0.008192 -0.004993 12.20996 8.41585 6.71185 -0.002491 0.008192 -0.004993 4.31162 3.37483 10.22866 -0.011498 0.004454 -0.003152 12.37112 6.17617 10.22866 -0.011498 -0.004454 -0.003152 7.76971 6.05572 3.66843 0.008749 0.008430 0.010674 15.82921 3.49528 3.66843 0.008749 -0.008430 0.010674 7.56234 8.46106 13.71401 -0.005696 -0.000419 -0.006999 15.62184 1.08994 13.71401 -0.005696 0.000419 -0.006999 4.90229 7.02030 4.40683 -0.004567 -0.001530 -0.003738 12.96179 2.53070 4.40683 -0.004567 0.001530 -0.003738 4.80315 7.47654 12.68502 0.000225 0.003178 -0.000853 12.86265 2.07446 12.68502 0.000225 -0.003178 -0.000853 6.99836 9.05195 3.98961 -0.002104 -0.014053 0.004826 15.05786 0.49905 3.98961 -0.002104 0.014053 0.004826 6.64241 5.42058 13.13003 -0.002031 0.004360 0.010512 14.70191 4.13042 13.13003 -0.002031 -0.004360 0.010512 6.08022 8.47052 6.73233 -0.013360 0.009263 0.003972 14.13972 1.08048 6.73233 -0.013360 -0.009263 0.003972 6.29663 6.37746 10.31686 -0.004203 0.006793 -0.003078 14.35613 3.17354 10.31686 -0.004203 -0.006793 -0.003078 8.77445 7.60474 5.76659 -0.005147 -0.001528 -0.000605 0.71495 1.94626 5.76659 -0.005147 0.001528 -0.000605 8.81575 6.86509 11.66649 -0.007425 0.000441 0.006279 0.75625 2.68591 11.66649 -0.007425 -0.000441 0.006279 6.62119 5.49388 6.22640 0.000800 -0.004580 0.001226 14.68069 4.05712 6.22640 0.000800 0.004580 0.001226 6.70261 9.05354 11.07967 -0.000510 -0.001653 -0.005059 14.76211 0.49746 11.07967 -0.000510 0.001653 -0.005059 9.49054 6.31859 8.54567 -0.006202 -0.005496 0.003671 1.43104 3.23241 8.54567 -0.006202 0.005496 0.003671 9.48284 7.91188 8.65995 -0.000744 0.007009 0.001053 1.42334 1.63912 8.65995 -0.000744 -0.007009 0.001053 6.60170 3.12429 8.51609 0.002028 -0.001842 0.002116 14.66120 6.42671 8.51609 0.002028 0.001842 0.002116 6.69410 1.56422 8.51366 -0.001681 -0.000281 0.002244 14.75360 7.98678 8.51366 -0.001681 0.000281 0.002244 11.59428 5.24746 6.57121 -0.002448 0.013173 -0.019055 3.53478 4.30354 6.57121 -0.002448 -0.013173 -0.019055 11.55448 8.99546 10.47241 0.009557 0.011472 -0.018393 3.49498 0.55554 10.47241 0.009557 -0.011472 -0.018393 4.04829 5.00802 7.87832 0.007668 0.010180 0.015984 12.10779 4.54298 7.87832 0.007668 -0.010180 0.015984 3.84775 9.23971 9.18472 -0.005097 0.009488 0.025093 11.90725 0.31129 9.18472 -0.005097 -0.009488 0.025093 11.81545 5.60255 10.83035 0.003978 0.003340 -0.007114 3.75595 3.94845 10.83035 0.003978 -0.003340 -0.007114 11.50986 8.98322 6.29726 -0.009928 -0.007357 -0.001485 3.45036 0.56778 6.29726 -0.009928 0.007357 -0.001485 5.05869 3.05204 10.80459 -0.001339 -0.001692 -0.004004 13.11819 6.49896 10.80459 -0.001339 0.001692 -0.004004 4.94733 0.55457 6.70627 0.010421 0.000318 0.005700 13.00683 8.99643 6.70627 0.010421 -0.000318 0.005700 0.42289 0.81238 13.49837 0.012858 0.004153 -0.003537 8.48239 8.73862 13.49837 0.012858 -0.004153 -0.003537 0.60288 3.72729 4.02152 -0.000760 0.002555 -0.001573 8.66238 5.82371 4.02152 -0.000760 -0.002555 -0.001573 7.36812 5.17565 3.49871 -0.000608 -0.000936 -0.002529 15.42762 4.37535 3.49871 -0.000608 0.000936 -0.002529 7.08586 9.29568 13.87625 -0.009619 0.002933 0.001748 15.14536 0.25532 13.87625 -0.009619 -0.002933 0.001748 12.37042 3.31840 4.52191 0.006613 0.010001 0.005933 4.31092 6.23260 4.52191 0.006613 -0.010001 0.005933 12.29091 1.27356 12.62979 -0.006379 -0.005874 -0.001177 4.23141 8.27744 12.62979 -0.006379 0.005874 -0.001177 4.18626 6.70034 12.58739 -0.001125 -0.000692 -0.001908 12.24576 2.85066 12.58739 -0.001125 0.000692 -0.001908 4.27699 7.77769 4.33540 0.004740 0.017578 0.005150 12.33649 1.77331 4.33540 0.004740 -0.017578 0.005150 5.83067 5.33490 13.66055 0.007539 -0.002844 -0.011071 13.89017 4.21610 13.66055 0.007539 0.002844 -0.011071 7.58466 8.98247 3.21632 0.002300 0.021639 0.015906 15.64416 0.56853 3.21632 0.002300 -0.021639 0.015906 6.76669 4.52167 12.72577 -0.003141 0.000486 -0.000811 14.82619 5.02933 12.72577 -0.003141 -0.000486 -0.000811 7.07389 0.44131 4.28557 0.005571 -0.004309 -0.007616 15.13339 9.10969 4.28557 0.005571 0.004309 -0.007616 5.47019 6.52959 9.80782 0.001613 -0.002089 -0.004256 13.52969 3.02141 9.80782 0.001613 0.002089 -0.004256 5.40649 8.00068 7.30804 0.006528 0.003148 -0.007657 13.46599 1.55032 7.30804 0.006528 -0.003148 -0.007657 6.85517 5.73138 9.82838 -0.001086 -0.002790 -0.004084 14.91467 3.81962 9.82838 -0.001086 0.002790 -0.004084 6.80251 8.80286 7.33646 -0.002729 -0.003014 -0.005548 14.86201 0.74814 7.33646 -0.002729 0.003014 -0.005548 9.32968 6.06484 11.94209 -0.004688 0.001841 -0.000288 1.27018 3.48616 11.94209 -0.004688 -0.001841 -0.000288 9.24101 8.41545 5.43941 -0.001293 0.004192 0.004912 1.18151 1.13555 5.43941 -0.001293 -0.004192 0.004912 9.19853 7.36542 6.63117 0.000453 0.015627 0.002306 1.13903 2.18558 6.63117 0.000453 -0.015627 0.002306 9.44229 7.62637 11.79741 -0.001494 -0.000412 -0.002284 1.38279 1.92463 11.79741 -0.001494 0.000412 -0.002284 7.10358 5.28078 7.06801 0.007152 0.010005 -0.000875 15.16308 4.27022 7.06801 0.007152 -0.010005 -0.000875 7.17418 9.14494 10.22244 0.000297 0.000268 -0.004995 15.23368 0.40606 10.22244 0.000297 -0.000268 -0.004995 6.61471 4.64271 5.72184 -0.001818 -0.002968 -0.011102 14.67421 4.90829 5.72184 -0.001818 0.002968 -0.011102 6.63694 0.42603 11.44330 0.000494 0.008095 0.002933 14.69644 9.12497 11.44330 0.000494 -0.008095 0.002933 ----------------------------------------------------------------------------------- total drift: -0.026616 -0.000000 0.008661 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2897926609 eV energy without entropy= -648.2897926609 energy(sigma->0) = -648.28979266 d Force = 0.3614490E-03[ 0.274E-03, 0.449E-03] d Energy = 0.3645229E-03-0.307E-05 d Force =-0.3188279E+01[-0.319E+01,-0.319E+01] d Ewald =-0.3188278E+01-0.115E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000365 1 .order -0.000361 -0.000449 -0.000274 (g-gl).g = 0.215E-02 g.g = 0.224E-02 gl.gl = 0.517E-02 g(Force) = 0.224E-02 g(Stress)= 0.000E+00 ortho = 0.227E-03 gamma = 0.41503 trial = 0.19257 opt step = 0.49558 (harmonic = 0.49558) maximal distance =0.00188745 next E = -648.290005 (d E = -0.00058) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3437428E-03 (-0.1593059E-01) number of electron 480.0000014 magnetization augmentation part 17.4922523 magnetization free energy = -0.640613851816E+03 energy without entropy= -0.640613851816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3463670E-03 (-0.3971428E-03) number of electron 480.0000014 magnetization augmentation part 17.4921380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8089 0.8089 free energy = -0.640614198183E+03 energy without entropy= -0.640614198183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1897784E-04 (-0.7618862E-05) number of electron 480.0000014 magnetization augmentation part 17.4920307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3633 1.1286 1.5981 free energy = -0.640614179205E+03 energy without entropy= -0.640614179205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.6241658E-05 (-0.5237618E-05) number of electron 480.0000014 magnetization augmentation part 17.4920307 magnetization free energy = -0.640614172963E+03 energy without entropy= -0.640614172963E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0767 2 -40.0767 3 -39.5584 4 -39.5584 5 -39.0397 6 -39.0397 7 -43.0095 8 -43.0095 9 -43.6345 10 -43.6345 11 -42.7514 12 -42.7514 13 -97.6989 14 -97.6989 15 -97.7588 16 -97.7588 17 -96.5776 18 -96.5776 19 -97.5519 20 -97.5519 21 -96.8635 22 -96.8635 23 -97.4109 24 -97.4109 25 -96.6834 26 -96.6834 27 -97.8847 28 -97.8847 29 -97.8171 30 -97.8171 31 -79.7147 32 -79.7147 33 -79.1899 34 -79.1899 35 -79.1042 36 -79.1042 37 -78.8824 38 -78.8824 39 -79.6543 40 -79.6543 41 -78.4064 42 -78.4064 43 -79.7042 44 -79.7042 45 -79.1801 46 -79.1801 47 -79.5202 48 -79.5202 49 -78.7237 50 -78.7237 51 -80.1436 52 -80.1436 53 -78.8814 54 -78.8814 55 -79.7460 56 -79.7460 57 -78.8522 58 -78.8522 59 -79.4569 60 -79.4569 61 -78.6701 62 -78.6701 63 -79.3663 64 -79.3663 65 -78.6585 66 -78.6585 67 -42.8930 68 -42.8930 69 -43.0048 70 -43.0048 71 -42.7559 72 -42.7559 73 -42.7262 74 -42.7262 75 -42.4994 76 -42.4994 77 -42.0274 78 -42.0274 79 -42.6476 80 -42.6476 81 -42.4912 82 -42.4912 83 -41.5500 84 -41.5500 85 -43.0624 86 -43.0624 87 -41.6452 88 -41.6452 89 -43.2090 90 -43.2090 91 -42.6330 92 -42.6330 93 -43.0979 94 -43.0979 95 -43.2991 96 -43.2991 97 -43.0514 98 -43.0514 99 -42.8079 100 -42.8079 101 -42.2126 102 -42.2126 103 -41.9580 104 -41.9580 105 -43.0330 106 -43.0330 107 -42.8210 108 -42.8210 109 -44.0356 110 -44.0356 111 -42.0674 112 -42.0674 113 -43.4469 114 -43.4469 115 -42.4385 116 -42.4385 117 -42.8223 118 -42.8223 119 -42.4006 120 -42.4006 121 -42.9369 122 -42.9369 123 -42.0317 124 -42.0317 125 -42.8976 126 -42.8976 127 -42.8322 128 -42.8322 129 -41.9894 130 -41.9894 131 -42.7274 132 -42.7274 133 -42.3505 134 -42.3505 135 -42.8366 136 -42.8366 137 -41.9376 138 -41.9376 E-fermi : -3.9556 XC(G=0): -3.6524 alpha+bet : -2.6498 Fermi energy: -3.9556416281 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7969 2.00000 2 -32.7969 2.00000 3 -32.2751 2.00000 4 -32.2751 2.00000 5 -31.7588 2.00000 6 -31.7588 2.00000 7 -24.7739 2.00000 8 -24.7732 2.00000 9 -24.4679 2.00000 10 -24.4334 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2.00000 61 -16.2023 2.00000 62 -16.2012 2.00000 63 -16.1800 2.00000 64 -16.1755 2.00000 65 -16.1527 2.00000 66 -16.1494 2.00000 67 -15.7531 2.00000 68 -15.7490 2.00000 69 -15.7415 2.00000 70 -15.7406 2.00000 71 -15.7051 2.00000 72 -15.7005 2.00000 73 -15.2383 2.00000 74 -15.2377 2.00000 75 -15.2100 2.00000 76 -15.2090 2.00000 77 -15.1776 2.00000 78 -15.1758 2.00000 79 -12.5229 2.00000 80 -12.5229 2.00000 81 -12.2049 2.00000 82 -12.1669 2.00000 83 -12.1189 2.00000 84 -12.0932 2.00000 85 -12.0830 2.00000 86 -12.0575 2.00000 87 -12.0491 2.00000 88 -12.0428 2.00000 89 -12.0057 2.00000 90 -12.0038 2.00000 91 -11.8605 2.00000 92 -11.7818 2.00000 93 -11.6890 2.00000 94 -11.6749 2.00000 95 -11.6587 2.00000 96 -11.6416 2.00000 97 -11.6357 2.00000 98 -11.6261 2.00000 99 -11.5396 2.00000 100 -11.5361 2.00000 101 -11.5319 2.00000 102 -11.5104 2.00000 103 -11.3753 2.00000 104 -11.3704 2.00000 105 -11.3532 2.00000 106 -11.3531 2.00000 107 -11.1767 2.00000 108 -11.1562 2.00000 109 -11.0642 2.00000 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0.907E+01 -.690E+02 -.118E+03 -.970E+01 0.760E+02 0.120E+03 0.628E+00 -.699E+01 -.285E+01 0.361E-04 -.251E-04 0.182E-03 0.907E+01 0.690E+02 -.118E+03 -.970E+01 -.760E+02 0.120E+03 0.628E+00 0.699E+01 -.285E+01 0.361E-04 0.251E-04 0.182E-03 ----------------------------------------------------------------------------------------------- -.380E+02 0.273E-11 -.112E+03 0.108E-12 -.853E-13 0.455E-12 0.380E+02 0.000E+00 0.112E+03 0.254E-01 -.578E-11 0.722E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.07896 2.22939 4.05117 0.007845 -0.002474 -0.006476 12.13846 7.32161 4.05117 0.007845 0.002474 -0.006476 1.27419 7.00499 6.47814 -0.001017 -0.004821 -0.013985 9.33369 2.54601 6.47814 -0.001017 0.004821 -0.013985 1.41269 7.23664 10.72784 -0.000993 0.000833 -0.002065 9.47219 2.31436 10.72784 -0.000993 -0.000833 -0.002065 4.02691 2.35934 8.49821 -0.007270 -0.023343 0.022079 12.08641 7.19166 8.49821 -0.007270 0.023343 0.022079 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----------------------------------------------------------------------------------- total drift: -0.016057 -0.000000 0.011196 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2900097423 eV energy without entropy= -648.2900097423 energy(sigma->0) = -648.29000974 d Force = 0.1955335E-03[-0.405E-04, 0.432E-03] d Energy = 0.2170814E-03-0.215E-04 d Force =-0.5015763E+01[-0.502E+01,-0.502E+01] d Ewald =-0.5015764E+01 0.142E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1928080E-04 (-0.8065018E-02) number of electron 480.0000014 magnetization augmentation part 17.4919628 magnetization free energy = -0.640614198486E+03 energy without entropy= -0.640614198486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1940349E-03 (-0.2155746E-03) number of electron 480.0000014 magnetization augmentation part 17.4918251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8021 0.8021 free energy = -0.640614392521E+03 energy without entropy= -0.640614392521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5915106E-05 (-0.3192635E-05) number of electron 480.0000014 magnetization augmentation part 17.4918251 magnetization free energy = -0.640614386605E+03 energy without entropy= -0.640614386605E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0765 2 -40.0765 3 -39.5584 4 -39.5584 5 -39.0397 6 -39.0397 7 -43.0095 8 -43.0095 9 -43.6339 10 -43.6339 11 -42.7514 12 -42.7514 13 -97.6988 14 -97.6988 15 -97.7592 16 -97.7592 17 -96.5780 18 -96.5780 19 -97.5519 20 -97.5519 21 -96.8642 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105 -43.0321 106 -43.0321 107 -42.8193 108 -42.8193 109 -44.0339 110 -44.0339 111 -42.0680 112 -42.0680 113 -43.4477 114 -43.4477 115 -42.4378 116 -42.4378 117 -42.8238 118 -42.8238 119 -42.4004 120 -42.4004 121 -42.9393 122 -42.9393 123 -42.0318 124 -42.0318 125 -42.8971 126 -42.8971 127 -42.8318 128 -42.8318 129 -41.9903 130 -41.9903 131 -42.7271 132 -42.7271 133 -42.3494 134 -42.3494 135 -42.8362 136 -42.8362 137 -41.9368 138 -41.9368 E-fermi : -3.8374 XC(G=0): -3.6537 alpha+bet : -2.6498 Fermi energy: -3.8373767746 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7967 2.00000 2 -32.7967 2.00000 3 -32.2751 2.00000 4 -32.2751 2.00000 5 -31.7589 2.00000 6 -31.7589 2.00000 7 -24.7736 2.00000 8 -24.7730 2.00000 9 -24.4682 2.00000 10 -24.4337 2.00000 11 -24.4189 2.00000 12 -24.3764 2.00000 13 -24.3383 2.00000 14 -24.3350 2.00000 15 -24.1857 2.00000 16 -24.1758 2.00000 17 -24.0897 2.00000 18 -24.0885 2.00000 19 -23.9636 2.00000 20 -23.9539 2.00000 21 -23.9420 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----------------------------------------------------------------------------------------------- -.380E+02 0.699E-10 -.112E+03 0.460E-12 -.142E-13 -.597E-12 0.380E+02 0.000E+00 0.112E+03 0.295E-02 -.119E-10 0.119E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.07968 2.22940 4.05073 0.007005 -0.002838 -0.005892 12.13918 7.32160 4.05073 0.007005 0.002838 -0.005892 1.27497 7.00465 6.47791 -0.001192 -0.004647 -0.013948 9.33447 2.54635 6.47791 -0.001192 0.004647 -0.013948 1.41261 7.23639 10.72817 -0.001328 0.000621 -0.002477 9.47211 2.31461 10.72817 -0.001328 -0.000621 -0.002477 4.02631 2.35882 8.49853 -0.004864 -0.014795 0.014987 12.08581 7.19218 8.49853 -0.004864 0.014795 0.014987 6.81428 7.25646 5.16661 0.006943 0.007768 0.015591 14.87378 2.29454 5.16661 0.006943 -0.007768 0.015591 6.79713 7.25201 12.10823 0.004811 -0.008317 0.000442 14.85663 2.29899 12.10823 0.004811 0.008317 0.000442 11.91649 2.37304 8.41376 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0.005850 1.18270 1.13535 5.44056 -0.006216 0.001924 0.005850 9.19866 7.36657 6.63322 0.000242 0.015350 0.000893 1.13916 2.18443 6.63322 0.000242 -0.015350 0.000893 9.44226 7.62652 11.79709 -0.000653 -0.001540 -0.001359 1.38276 1.92448 11.79709 -0.000653 0.001540 -0.001359 7.10446 5.28110 7.06838 0.008237 0.007168 0.001950 15.16396 4.26990 7.06838 0.008237 -0.007168 0.001950 7.17371 9.14497 10.22215 0.003998 0.001697 -0.011918 15.23321 0.40603 10.22215 0.003998 -0.001697 -0.011918 6.61514 4.64335 5.72189 -0.001193 0.002080 -0.005279 14.67464 4.90765 5.72189 -0.001193 -0.002080 -0.005279 6.63607 0.42642 11.44271 0.002252 -0.003547 -0.000849 14.69557 9.12458 11.44271 0.002252 0.003547 -0.000849 ----------------------------------------------------------------------------------- total drift: -0.018006 0.000000 0.014135 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2904579109 eV energy without entropy= -648.2904579109 energy(sigma->0) = -648.29045791 d Force = 0.4281919E-03[ 0.405E-03, 0.451E-03] d Energy = 0.4481685E-03-0.200E-04 d Force =-0.3658061E+01[-0.366E+01,-0.366E+01] d Ewald =-0.3658062E+01 0.916E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000448 1 .order -0.000428 -0.000451 -0.000405 (g-gl).g = 0.222E-02 g.g = 0.209E-02 gl.gl = 0.224E-02 g(Force) = 0.209E-02 g(Stress)= 0.000E+00 ortho =-0.134E-03 gamma = 0.99382 trial = 0.23048 opt step = 0.92191 (harmonic = 2.24356) maximal distance =0.00356974 next E = -648.292207 (d E = -0.00220) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1510177E-02 (-0.7201101E-01) number of electron 480.0000014 magnetization augmentation part 17.4914523 magnetization free energy = -0.640612882344E+03 energy without entropy= -0.640612882344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1725439E-02 (-0.1894707E-02) number of electron 480.0000014 magnetization augmentation part 17.4911637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7832 0.7832 free energy = -0.640614607782E+03 energy without entropy= -0.640614607782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5991563E-04 (-0.2856849E-04) number of electron 480.0000014 magnetization augmentation part 17.4911625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5157 1.0337 1.9978 free energy = -0.640614547867E+03 energy without entropy= -0.640614547867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1646722E-04 (-0.3294857E-04) number of electron 480.0000014 magnetization augmentation part 17.4911885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3021 2.1876 1.0357 0.6831 free energy = -0.640614531399E+03 energy without entropy= -0.640614531399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3322159E-05 (-0.5318128E-05) number of electron 480.0000014 magnetization augmentation part 17.4911885 magnetization free energy = -0.640614534722E+03 energy without entropy= -0.640614534722E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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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-------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 95673.09255 96557.71403************ 0.00000 -0.00000 163.81881 Hartree103172.82548103366.25494-96088.20626 -0.00000 -0.00000 102.06699 E(xc) -2037.95225 -2033.34794 -2041.58805 -0.00000 -0.00000 0.56930 Local ************************196700.76470 0.00000 0.00000 -258.15577 n-local 79.78701 82.94290 77.01827 -0.00000 -0.00000 -0.44580 augment -43.34365 -55.93430 -34.25127 0.00000 0.00000 -0.29083 Kinetic 8298.75425 8088.44874 8464.11083 -0.00000 0.00000 -8.28628 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.57471 -8.82315 -8.17646 -0.00000 0.00000 0.13048 ------------------------------------------------------------------------------------- Total -10.20392 -13.57703 -2.46826 0.00000 0.00000 -0.59309 in kB -4.08430 -5.43444 -0.98796 0.00000 0.00000 -0.23740 external pressure = -3.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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0.914E+01 -.690E+02 -.118E+03 -.978E+01 0.760E+02 0.120E+03 0.634E+00 -.698E+01 -.284E+01 -.154E-03 0.186E-03 -.105E-03 0.914E+01 0.690E+02 -.118E+03 -.978E+01 -.760E+02 0.120E+03 0.634E+00 0.698E+01 -.284E+01 -.154E-03 -.186E-03 -.105E-03 ----------------------------------------------------------------------------------------------- -.381E+02 -.733E-11 -.112E+03 -.444E-13 -.156E-12 -.195E-11 0.381E+02 0.000E+00 0.112E+03 0.365E-01 0.267E-11 0.994E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.08185 2.22942 4.04943 0.006581 -0.002454 -0.005667 12.14135 7.32158 4.04943 0.006581 0.002454 -0.005667 1.27731 7.00361 6.47722 -0.002109 -0.003761 -0.014921 9.33681 2.54739 6.47722 -0.002109 0.003761 -0.014921 1.41236 7.23564 10.72917 -0.000933 0.000120 -0.004129 9.47186 2.31536 10.72917 -0.000933 -0.000120 -0.004129 4.02451 2.35728 8.49949 0.002239 0.011851 -0.007249 12.08401 7.19372 8.49949 0.002239 -0.011851 -0.007249 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----------------------------------------------------------------------------------- total drift: -0.013307 -0.000000 0.010117 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2913143647 eV energy without entropy= -648.2913143647 energy(sigma->0) = -648.29131436 d Force = 0.8362904E-03[ 0.458E-03, 0.122E-02] d Energy = 0.8564539E-03-0.202E-04 d Force =-0.1096478E+02[-0.110E+02,-0.110E+02] d Ewald =-0.1096477E+02-0.257E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.8748121E-02 (-0.2905121E+00) number of electron 480.0000013 magnetization augmentation part 17.4905271 magnetization free energy = -0.640605783278E+03 energy without entropy= -0.640605783278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7180662E-02 (-0.7815791E-02) number of electron 480.0000013 magnetization augmentation part 17.4899259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7745 0.7745 free energy = -0.640612963940E+03 energy without entropy= -0.640612963940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2589023E-03 (-0.1161563E-03) number of electron 480.0000013 magnetization augmentation part 17.4898331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5336 1.0224 2.0448 free energy = -0.640612705038E+03 energy without entropy= -0.640612705038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.9303108E-04 (-0.1443069E-03) number of electron 480.0000013 magnetization augmentation part 17.4897698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 2.1576 1.0346 0.6449 free energy = -0.640612612007E+03 energy without entropy= -0.640612612007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.8729530E-05 (-0.2341315E-04) number of electron 480.0000013 magnetization augmentation part 17.4897436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3100 2.4225 1.0133 1.0133 0.7912 free energy = -0.640612620736E+03 energy without entropy= -0.640612620736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- 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0.112E+03 0.252E-01 -.374E-12 0.162E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.08618 2.22947 4.04683 0.006381 -0.001924 -0.005945 12.14568 7.32153 4.04683 0.006381 0.001924 -0.005945 1.28200 7.00154 6.47585 -0.002469 -0.002360 -0.016456 9.34150 2.54946 6.47585 -0.002469 0.002360 -0.016456 1.41187 7.23413 10.73116 -0.002851 -0.002235 -0.004371 9.47137 2.31687 10.73116 -0.002851 0.002235 -0.004371 4.02092 2.35419 8.50141 0.016628 0.064886 -0.050415 12.08042 7.19681 8.50141 0.016628 -0.064886 -0.050415 6.81920 7.25850 5.17435 -0.014279 0.004426 -0.021525 14.87870 2.29250 5.17435 -0.014279 -0.004426 -0.021525 6.79813 7.25149 12.10603 -0.014039 0.004153 0.004358 14.85763 2.29951 12.10603 -0.014039 -0.004153 0.004358 11.91806 2.37341 8.41463 -0.003599 -0.004756 0.012781 3.85856 7.17759 8.41463 -0.003599 0.004756 0.012781 2.47508 9.20679 4.58801 -0.005544 0.001487 -0.001436 10.53458 0.34421 4.58801 -0.005544 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9.44213 7.62702 11.79575 -0.001776 -0.003469 0.002218 1.38263 1.92398 11.79575 -0.001776 0.003469 0.002218 7.10843 5.28283 7.07008 -0.004984 -0.004469 -0.018175 15.16793 4.26817 7.07008 -0.004984 0.004469 -0.018175 7.17222 9.14514 10.22018 -0.011372 0.003680 0.018053 15.23172 0.40586 10.22018 -0.011372 -0.003680 0.018053 6.61672 4.64604 5.72176 0.003525 -0.011547 0.001519 14.67622 4.90496 5.72176 0.003525 0.011547 0.001519 6.63280 0.42784 11.44038 0.008256 -0.026875 -0.006717 14.69230 9.12316 11.44038 0.008256 0.026875 -0.006717 ----------------------------------------------------------------------------------- total drift: -0.008927 0.000000 0.016038 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2908347447 eV energy without entropy= -648.2908347447 energy(sigma->0) = -648.29083474 d Force =-0.4587478E-03[-0.183E-02, 0.915E-03] d Energy =-0.4796200E-03 0.209E-04 d Force =-0.2188725E+02[-0.219E+02,-0.219E+02] d Ewald =-0.2188724E+02-0.526E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1375279E-02 (-0.1290140E+00) number of electron 480.0000014 magnetization augmentation part 17.4905772 magnetization free energy = -0.640611245458E+03 energy without entropy= -0.640611245458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3140416E-02 (-0.3409491E-02) number of electron 480.0000014 magnetization augmentation part 17.4910008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7679 0.7679 free energy = -0.640614385874E+03 energy without entropy= -0.640614385874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1235869E-03 (-0.5036076E-04) number of electron 480.0000014 magnetization augmentation part 17.4908118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5055 1.0304 1.9805 free energy = -0.640614262287E+03 energy without entropy= -0.640614262287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4068622E-04 (-0.6351738E-04) number of electron 480.0000014 magnetization augmentation part 17.4905576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2829 2.1313 1.0430 0.6743 free energy = -0.640614221601E+03 energy without entropy= -0.640614221601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5309583E-05 (-0.1022434E-04) number of electron 480.0000014 magnetization augmentation part 17.4906283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3167 2.4153 1.0303 1.0303 0.7909 free energy = -0.640614226910E+03 energy without entropy= -0.640614226910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1171094E-05 (-0.2774618E-05) number of electron 480.0000014 magnetization augmentation part 17.4906283 magnetization free energy = -0.640614225739E+03 energy without entropy= -0.640614225739E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0742 2 -40.0742 3 -39.5592 4 -39.5592 5 -39.0418 6 -39.0418 7 -43.0112 8 -43.0112 9 -43.6293 10 -43.6293 11 -42.7508 12 -42.7508 13 -97.6998 14 -97.6998 15 -97.7610 16 -97.7610 17 -96.5819 18 -96.5819 19 -97.5490 20 -97.5490 21 -96.8708 22 -96.8708 23 -97.4086 24 -97.4086 25 -96.6878 26 -96.6878 27 -97.8852 28 -97.8852 29 -97.8209 30 -97.8209 31 -79.7228 32 -79.7228 33 -79.1866 34 -79.1866 35 -79.0907 36 -79.0907 37 -78.9061 38 -78.9061 39 -79.6540 40 -79.6540 41 -78.4176 42 -78.4176 43 -79.6980 44 -79.6980 45 -79.1801 46 -79.1801 47 -79.5108 48 -79.5108 49 -78.7234 50 -78.7234 51 -80.1400 52 -80.1400 53 -78.8844 54 -78.8844 55 -79.7509 56 -79.7509 57 -78.8547 58 -78.8547 59 -79.4568 60 -79.4568 61 -78.6770 62 -78.6770 63 -79.3643 64 -79.3643 65 -78.6561 66 -78.6561 67 -42.8936 68 -42.8936 69 -43.0063 70 -43.0063 71 -42.7549 72 -42.7549 73 -42.7253 74 -42.7253 75 -42.4848 76 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----------------------------------------------------------------------------------- total drift: -0.016029 0.000000 0.007632 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2914811278 eV energy without entropy= -648.2914811278 energy(sigma->0) = -648.29148113 d Force = 0.6091590E-03[-0.395E-05, 0.122E-02] d Energy = 0.6463831E-03-0.372E-04 d Force = 0.1459154E+02[ 0.146E+02, 0.146E+02] d Ewald = 0.1459154E+02 0.110E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.9182791E-03 (-0.3886328E-01) number of electron 480.0000013 magnetization augmentation part 17.4925870 magnetization free energy = -0.640613308631E+03 energy without entropy= -0.640613308631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.9059876E-03 (-0.1021740E-02) number of electron 480.0000013 magnetization augmentation part 17.4923259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7778 0.7778 free energy = -0.640614214619E+03 energy without entropy= -0.640614214619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4829222E-04 (-0.1887188E-04) number of electron 480.0000013 magnetization augmentation part 17.4921416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3050 1.2145 1.3956 free energy = -0.640614166326E+03 energy without entropy= -0.640614166326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2126651E-04 (-0.1201623E-04) number of electron 480.0000013 magnetization augmentation part 17.4923324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3207 2.0887 1.0699 0.8035 free energy = -0.640614145060E+03 energy without entropy= -0.640614145060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3802212E-05 (-0.2634496E-05) number of electron 480.0000013 magnetization augmentation part 17.4923324 magnetization free energy = -0.640614148862E+03 energy without entropy= -0.640614148862E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0747 2 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0.006544 0.026213 -0.000280 4.90575 7.02281 4.41042 0.014708 -0.006535 0.001558 12.96525 2.52819 4.41042 0.014708 0.006535 0.001558 4.80233 7.47801 12.68327 0.000827 -0.002211 -0.003319 12.86183 2.07299 12.68327 0.000827 0.002211 -0.003319 7.00103 9.05445 3.99430 0.010394 0.001764 -0.007406 15.06053 0.49655 3.99430 0.010394 -0.001764 -0.007406 6.64102 5.42073 13.12728 -0.009238 -0.012266 0.009776 14.70052 4.13027 13.12728 -0.009238 0.012266 0.009776 6.08173 8.47220 6.73434 -0.027978 0.003845 0.011857 14.14123 1.07880 6.73434 -0.027978 -0.003845 0.011857 6.29883 6.37923 10.31367 -0.015199 0.004836 -0.012689 14.35833 3.17177 10.31367 -0.015199 -0.004836 -0.012689 8.77600 7.60790 5.77342 0.002884 -0.003432 0.000591 0.71650 1.94310 5.77342 0.002884 0.003432 0.000591 8.81499 6.86552 11.66818 0.000369 -0.001891 -0.003256 0.75549 2.68548 11.66818 0.000369 0.001891 -0.003256 6.62225 5.49505 6.22931 0.002105 0.001774 -0.007091 14.68175 4.05595 6.22931 0.002105 -0.001774 -0.007091 6.70153 9.05426 11.07832 -0.006365 -0.008295 -0.008872 14.76103 0.49674 11.07832 -0.006365 0.008295 -0.008872 9.48506 6.32037 8.54600 -0.003388 -0.006312 0.007497 1.42556 3.23063 8.54600 -0.003388 0.006312 0.007497 9.47974 7.91384 8.66495 -0.009519 0.014492 0.006578 1.42024 1.63716 8.66495 -0.009519 -0.014492 0.006578 6.59963 3.12548 8.51494 -0.003732 -0.001224 0.001034 14.65913 6.42552 8.51494 -0.003732 0.001224 0.001034 6.69061 1.56592 8.51497 0.002017 0.000603 0.000894 14.75011 7.98508 8.51497 0.002017 -0.000603 0.000894 11.59296 5.24899 6.56563 0.005951 -0.000948 0.005507 3.53346 4.30201 6.56563 0.005951 0.000948 0.005507 11.55357 8.99631 10.46826 -0.002238 -0.006304 0.018408 3.49407 0.55469 10.46826 -0.002238 0.006304 0.018408 4.04331 5.00884 7.87689 -0.000919 -0.004668 -0.008766 12.10281 4.54216 7.87689 -0.000919 0.004668 -0.008766 3.84496 9.24124 9.18336 0.003183 -0.013137 -0.004882 11.90446 0.30976 9.18336 0.003183 0.013137 -0.004882 11.81136 5.60286 10.82811 0.009058 0.005823 -0.004124 3.75186 3.94814 10.82811 0.009058 -0.005823 -0.004124 11.50913 8.98075 6.29265 0.011225 -0.002389 0.001173 3.44963 0.57025 6.29265 0.011225 0.002389 0.001173 5.05406 3.05063 10.80166 0.007868 0.000859 0.006677 13.11356 6.50037 10.80166 0.007868 -0.000859 0.006677 4.94798 0.55944 6.70585 -0.002892 -0.007312 -0.001170 13.00748 8.99156 6.70585 -0.002892 0.007312 -0.001170 0.42233 0.81235 13.49405 -0.000101 -0.006271 0.000576 8.48183 8.73865 13.49405 -0.000101 0.006271 0.000576 0.60586 3.72535 4.02425 0.010533 0.001685 -0.002884 8.66536 5.82565 4.02425 0.010533 -0.001685 -0.002884 7.36979 5.18277 3.49993 0.001929 0.004248 -0.004297 15.42929 4.36823 3.49993 0.001929 -0.004248 -0.004297 7.08413 9.29550 13.87501 -0.006664 0.017729 -0.000646 15.14363 0.25550 13.87501 -0.006664 -0.017729 -0.000646 12.37513 3.31747 4.52269 0.002297 -0.013023 0.002179 4.31563 6.23353 4.52269 0.002297 0.013023 0.002179 12.28956 1.27243 12.62867 -0.002921 -0.007791 -0.002467 4.23006 8.27857 12.62867 -0.002921 0.007791 -0.002467 4.18531 6.70187 12.58651 0.001169 -0.001607 -0.000169 12.24481 2.84913 12.58651 0.001169 0.001607 -0.000169 4.28209 7.78165 4.33827 -0.000257 -0.003677 0.006664 12.34159 1.76935 4.33827 -0.000257 0.003677 0.006664 5.82797 5.33437 13.65587 0.008419 0.002744 -0.010670 13.88747 4.21663 13.65587 0.008419 -0.002744 -0.010670 7.59109 8.98902 3.22366 0.005365 -0.006398 0.003059 15.65059 0.56198 3.22366 0.005365 0.006398 0.003059 6.76505 4.52150 12.72316 -0.000035 0.007664 -0.000623 14.82455 5.02950 12.72316 -0.000035 -0.007664 -0.000623 7.07645 0.44388 4.28871 -0.007627 0.008643 0.019675 15.13595 9.10712 4.28871 -0.007627 -0.008643 0.019675 5.47048 6.52800 9.80613 0.009293 0.000582 0.002597 13.52998 3.02300 9.80613 0.009293 -0.000582 0.002597 5.40727 8.00192 7.30919 0.011117 0.008525 -0.008741 13.46677 1.54908 7.30919 0.011117 -0.008525 -0.008741 6.85451 5.72873 9.82781 0.002851 -0.001734 -0.002678 14.91401 3.82227 9.82781 0.002851 0.001734 -0.002678 6.80257 8.80578 7.33896 0.003498 0.001624 0.002168 14.86207 0.74522 7.33896 0.003498 -0.001624 0.002168 9.32909 6.06503 11.94268 -0.002533 0.002987 0.002661 1.26959 3.48597 11.94268 -0.002533 -0.002987 0.002661 9.24518 8.41605 5.44429 -0.004178 0.009856 -0.004297 1.18568 1.13495 5.44429 -0.004178 -0.009856 -0.004297 9.19903 7.37093 6.63921 0.002755 0.008966 0.007119 1.13953 2.18007 6.63921 0.002755 -0.008966 0.007119 9.44214 7.62684 11.79609 -0.001749 -0.002742 0.000978 1.38264 1.92416 11.79609 -0.001749 0.002742 0.000978 7.10748 5.28243 7.06945 0.002764 -0.003057 -0.005205 15.16698 4.26857 7.06945 0.002764 0.003057 -0.005205 7.17248 9.14516 10.22076 0.001007 0.006506 -0.004600 15.23198 0.40584 10.22076 0.001007 -0.006506 -0.004600 6.61637 4.64526 5.72175 0.002617 -0.001134 0.003259 14.67587 4.90574 5.72175 0.002617 0.001134 0.003259 6.63372 0.42712 11.44086 0.005328 0.003904 0.002449 14.69322 9.12388 11.44086 0.005328 -0.003904 0.002449 ----------------------------------------------------------------------------------- total drift: -0.014964 0.000000 0.004570 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2919660909 eV energy without entropy= -648.2919660908 energy(sigma->0) = -648.29196609 d Force = 0.4732901E-03[-0.607E-04, 0.101E-02] d Energy = 0.4849630E-03-0.117E-04 d Force =-0.7856303E+01[-0.785E+01,-0.786E+01] d Ewald =-0.7856303E+01 0.317E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000485 1 .order -0.000473 -0.001007 0.000061 (g-gl).g = 0.190E-02 g.g = 0.218E-02 gl.gl = 0.209E-02 g(Force) = 0.218E-02 g(Stress)= 0.000E+00 ortho = 0.429E-05 gamma = 0.91013 trial = 0.46088 opt step = 0.43469 (harmonic = 0.43469) maximal distance =0.00153092 next E = -648.291956 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3417097E-04 (-0.1244286E-03) number of electron 480.0000013 magnetization augmentation part 17.4921095 magnetization free energy = -0.640614179231E+03 energy without entropy= -0.640614179231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2316559E-05 (-0.2753538E-05) number of electron 480.0000013 magnetization augmentation part 17.4921095 magnetization free energy = -0.640614181547E+03 energy without entropy= -0.640614181547E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0747 2 -40.0747 3 -39.5593 4 -39.5593 5 -39.0410 6 -39.0410 7 -43.0109 8 -43.0109 9 -43.6281 10 -43.6281 11 -42.7515 12 -42.7515 13 -97.7031 14 -97.7031 15 -97.7615 16 -97.7615 17 -96.5832 18 -96.5832 19 -97.5491 20 -97.5491 21 -96.8698 22 -96.8698 23 -97.4089 24 -97.4089 25 -96.6861 26 -96.6861 27 -97.8830 28 -97.8830 29 -97.8195 30 -97.8195 31 -79.7259 32 -79.7259 33 -79.1844 34 -79.1844 35 -79.0900 36 -79.0900 37 -78.9086 38 -78.9086 39 -79.6526 40 -79.6526 41 -78.4186 42 -78.4186 43 -79.6987 44 -79.6987 45 -79.1803 46 -79.1803 47 -79.5108 48 -79.5108 49 -78.7236 50 -78.7236 51 -80.1401 52 -80.1401 53 -78.8844 54 -78.8844 55 -79.7481 56 -79.7481 57 -78.8551 58 -78.8551 59 -79.4571 60 -79.4571 61 -78.6779 62 -78.6779 63 -79.3642 64 -79.3642 65 -78.6554 66 -78.6554 67 -42.9040 68 -42.9040 69 -43.0213 70 -43.0213 71 -42.7532 72 -42.7532 73 -42.7233 74 -42.7233 75 -42.4846 76 -42.4846 77 -42.0584 78 -42.0584 79 -42.6370 80 -42.6370 81 -42.5163 82 -42.5163 83 -41.5558 84 -41.5558 85 -43.0543 86 -43.0543 87 -41.6638 88 -41.6638 89 -43.2128 90 -43.2128 91 -42.6377 92 -42.6377 93 -43.0872 94 -43.0872 95 -43.3010 96 -43.3010 97 -43.0537 98 -43.0537 99 -42.7970 100 -42.7970 101 -42.2141 102 -42.2141 103 -41.9599 104 -41.9599 105 -43.0270 106 -43.0270 107 -42.8110 108 -42.8110 109 -44.0275 110 -44.0275 111 -42.0667 112 -42.0667 113 -43.4518 114 -43.4518 115 -42.4309 116 -42.4309 117 -42.8140 118 -42.8140 119 -42.4018 120 -42.4018 121 -42.9445 122 -42.9445 123 -42.0364 124 -42.0364 125 -42.9036 126 -42.9036 127 -42.8313 128 -42.8313 129 -41.9973 130 -41.9973 131 -42.7243 132 -42.7243 133 -42.3459 134 -42.3459 135 -42.8311 136 -42.8311 137 -41.9369 138 -41.9369 E-fermi : -3.9546 XC(G=0): -3.6493 alpha+bet : -2.6498 Fermi energy: -3.9545633219 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7949 2.00000 2 -32.7949 2.00000 3 -32.2760 2.00000 4 -32.2760 2.00000 5 -31.7602 2.00000 6 -31.7601 2.00000 7 -24.7750 2.00000 8 -24.7744 2.00000 9 -24.4708 2.00000 10 -24.4368 2.00000 11 -24.4193 2.00000 12 -24.3737 2.00000 13 -24.3410 2.00000 14 -24.3399 2.00000 15 -24.1832 2.00000 16 -24.1738 2.00000 17 -24.0802 2.00000 18 -24.0793 2.00000 19 -23.9630 2.00000 20 -23.9542 2.00000 21 -23.9417 2.00000 22 -23.9319 2.00000 23 -23.8721 2.00000 24 -23.8720 2.00000 25 -23.8521 2.00000 26 -23.8507 2.00000 27 -23.6856 2.00000 28 -23.6856 2.00000 29 -23.5843 2.00000 30 -23.5839 2.00000 31 -23.4877 2.00000 32 -23.4876 2.00000 33 -23.4603 2.00000 34 -23.4603 2.00000 35 -23.2807 2.00000 36 -23.2804 2.00000 37 -23.2447 2.00000 38 -23.2420 2.00000 39 -23.2079 2.00000 40 -23.2055 2.00000 41 -22.9415 2.00000 42 -22.9413 2.00000 43 -17.5165 2.00000 44 -17.5131 2.00000 45 -17.4491 2.00000 46 -17.4428 2.00000 47 -17.3729 2.00000 48 -17.3726 2.00000 49 -17.2900 2.00000 50 -17.2809 2.00000 51 -17.1847 2.00000 52 -17.1808 2.00000 53 -17.0062 2.00000 54 -16.9966 2.00000 55 -16.4345 2.00000 56 -16.4343 2.00000 57 -16.3320 2.00000 58 -16.3317 2.00000 59 -16.2724 2.00000 60 -16.2679 2.00000 61 -16.2006 2.00000 62 -16.1995 2.00000 63 -16.1844 2.00000 64 -16.1798 2.00000 65 -16.1506 2.00000 66 -16.1473 2.00000 67 -15.7537 2.00000 68 -15.7495 2.00000 69 -15.7428 2.00000 70 -15.7419 2.00000 71 -15.7054 2.00000 72 -15.7008 2.00000 73 -15.2396 2.00000 74 -15.2390 2.00000 75 -15.2118 2.00000 76 -15.2109 2.00000 77 -15.1790 2.00000 78 -15.1772 2.00000 79 -12.5037 2.00000 80 -12.5037 2.00000 81 -12.2151 2.00000 82 -12.1766 2.00000 83 -12.1194 2.00000 84 -12.0980 2.00000 85 -12.0888 2.00000 86 -12.0553 2.00000 87 -12.0497 2.00000 88 -12.0441 2.00000 89 -12.0164 2.00000 90 -12.0023 2.00000 91 -11.8604 2.00000 92 -11.7810 2.00000 93 -11.6904 2.00000 94 -11.6744 2.00000 95 -11.6682 2.00000 96 -11.6397 2.00000 97 -11.6397 2.00000 98 -11.6331 2.00000 99 -11.5363 2.00000 100 -11.5342 2.00000 101 -11.5306 2.00000 102 -11.5098 2.00000 103 -11.3829 2.00000 104 -11.3821 2.00000 105 -11.3570 2.00000 106 -11.3504 2.00000 107 -11.1767 2.00000 108 -11.1566 2.00000 109 -11.0675 2.00000 110 -10.9459 2.00000 111 -10.9089 2.00000 112 -10.8008 2.00000 113 -10.7517 2.00000 114 -10.7516 2.00000 115 -10.3004 2.00000 116 -10.2676 2.00000 117 -10.0591 2.00000 118 -9.9993 2.00000 119 -9.5130 2.00000 120 -9.4758 2.00000 121 -9.4309 2.00000 122 -9.3975 2.00000 123 -9.2837 2.00000 124 -9.2198 2.00000 125 -9.1159 2.00000 126 -9.1103 2.00000 127 -9.0982 2.00000 128 -8.9990 2.00000 129 -8.9456 2.00000 130 -8.9059 2.00000 131 -8.8775 2.00000 132 -8.8671 2.00000 133 -8.8410 2.00000 134 -8.8382 2.00000 135 -8.8135 2.00000 136 -8.7880 2.00000 137 -8.6167 2.00000 138 -8.5991 2.00000 139 -8.5489 2.00000 140 -8.4931 2.00000 141 -8.4245 2.00000 142 -8.3954 2.00000 143 -8.3170 2.00000 144 -8.2127 2.00000 145 -8.1635 2.00000 146 -8.1578 2.00000 147 -8.0646 2.00000 148 -8.0499 2.00000 149 -8.0210 2.00000 150 -7.9242 2.00000 151 -7.2305 2.00000 152 -7.2186 2.00000 153 -7.0929 2.00000 154 -7.0907 2.00000 155 -6.9476 2.00000 156 -6.9398 2.00000 157 -6.7921 2.00000 158 -6.7692 2.00000 159 -6.7295 2.00000 160 -6.7059 2.00000 161 -6.4916 2.00000 162 -6.4768 2.00000 163 -6.4088 2.00000 164 -6.3949 2.00000 165 -6.3756 2.00000 166 -6.3544 2.00000 167 -6.2959 2.00000 168 -6.2812 2.00000 169 -6.2249 2.00000 170 -6.1816 2.00000 171 -6.0942 2.00000 172 -6.0918 2.00000 173 -6.0147 2.00000 174 -5.9275 2.00000 175 -5.8866 2.00000 176 -5.8689 2.00000 177 -5.8530 2.00000 178 -5.8299 2.00000 179 -5.8152 2.00000 180 -5.7123 2.00000 181 -5.6906 2.00000 182 -5.6877 2.00000 183 -5.6704 2.00000 184 -5.6581 2.00000 185 -5.6504 2.00000 186 -5.6371 2.00000 187 -5.6166 2.00000 188 -5.6098 2.00000 189 -5.5801 2.00000 190 -5.5580 2.00000 191 -5.5491 2.00000 192 -5.5387 2.00000 193 -5.5290 2.00000 194 -5.5036 2.00000 195 -5.4870 2.00000 196 -5.4753 2.00000 197 -5.4708 2.00000 198 -5.4357 2.00000 199 -5.4322 2.00000 200 -5.4150 2.00000 201 -5.4137 2.00000 202 -5.3950 2.00000 203 -5.3838 2.00000 204 -5.3797 2.00000 205 -5.3666 2.00000 206 -5.3649 2.00000 207 -5.3615 2.00000 208 -5.3403 2.00000 209 -5.3144 2.00000 210 -5.3134 2.00000 211 -5.2849 2.00000 212 -5.2719 2.00000 213 -5.2558 2.00000 214 -5.2348 2.00000 215 -5.2053 2.00000 216 -5.2040 2.00000 217 -5.1876 2.00000 218 -5.1826 2.00000 219 -5.1631 2.00000 220 -5.1203 2.00000 221 -5.0071 2.00000 222 -4.9751 2.00000 223 -4.7903 2.00000 224 -4.7539 2.00000 225 -4.6409 2.00000 226 -4.6207 2.00000 227 -4.5716 2.00000 228 -4.5664 2.00000 229 -4.5147 2.00000 230 -4.4840 2.00000 231 -4.4628 2.00000 232 -4.4525 2.00000 233 -4.4004 2.00000 234 -4.3750 2.00000 235 -4.3001 2.00000 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2.22939 4.04769 0.006033 -0.002353 -0.005555 12.14417 7.32161 4.04769 0.006033 0.002353 -0.005555 1.28017 7.00226 6.47603 -0.003394 -0.002389 -0.014881 9.33967 2.54874 6.47603 -0.003394 0.002389 -0.014881 1.41203 7.23469 10.73031 -0.002629 -0.001334 -0.003579 9.47153 2.31631 10.73031 -0.002629 0.001334 -0.003579 4.02244 2.35600 8.50021 0.009075 0.034072 -0.029236 12.08194 7.19500 8.50021 0.009075 -0.034072 -0.029236 6.81785 7.25810 5.17226 -0.006272 0.005464 -0.010290 14.87735 2.29290 5.17226 -0.006272 -0.005464 -0.010290 6.79775 7.25159 12.10664 -0.008585 0.003258 0.002526 14.85725 2.29941 12.10664 -0.008585 -0.003258 0.002526 11.91760 2.37325 8.41464 0.000589 -0.004144 0.009703 3.85810 7.17775 8.41464 0.000589 0.004144 0.009703 2.47391 9.20624 4.58834 -0.001845 0.001866 -0.000850 10.53341 0.34476 4.58834 -0.001845 -0.001866 -0.000850 2.84783 5.05735 12.28359 0.000325 -0.003737 0.000060 10.90733 4.49365 12.28359 0.000325 0.003737 0.000060 2.67112 4.79071 4.69539 0.005446 0.001283 -0.002240 10.73062 4.76029 4.69539 0.005446 -0.001283 -0.002240 2.48739 0.18166 12.27885 -0.004002 0.000541 -0.001593 10.54689 9.36934 12.27885 -0.004002 -0.000541 -0.001593 6.98087 2.84081 4.40558 0.009114 0.006393 0.004723 15.04037 6.71019 4.40558 0.009114 -0.006393 0.004723 6.66652 2.45083 12.02065 -0.001826 -0.001070 -0.003963 14.72602 7.10017 12.02065 -0.001826 0.001070 -0.003963 0.24983 9.35532 8.46596 0.000627 0.000269 0.006481 8.30933 0.19568 8.46596 0.000627 -0.000269 0.006481 0.20159 4.97239 8.67160 0.002039 0.004484 0.003823 8.26109 4.57861 8.67160 0.002039 -0.004484 0.003823 1.89653 2.40331 8.25793 0.008702 0.004072 -0.000040 9.95603 7.14769 8.25793 0.008702 -0.004072 -0.000040 6.08931 2.31452 8.28697 -0.007421 0.001398 -0.000496 14.14881 7.23648 8.28697 -0.007421 -0.001398 -0.000496 3.95519 4.12809 7.44636 -0.008794 -0.011067 0.006654 12.01469 5.42291 7.44636 -0.008794 0.011067 0.006654 3.83636 0.60941 9.53407 -0.002615 -0.017615 -0.001272 11.89586 8.94159 9.53407 -0.002615 0.017615 -0.001272 4.14917 1.13716 6.70974 -0.007172 0.002957 0.005555 12.20867 8.41384 6.70974 -0.007172 -0.002957 0.005555 4.30787 3.37513 10.22614 -0.022602 0.010726 0.002887 12.36737 6.17587 10.22614 -0.022602 -0.010726 0.002887 7.77412 6.06146 3.67030 -0.004672 -0.000426 0.019925 15.83362 3.48954 3.67030 -0.004672 0.000426 0.019925 7.56117 8.46233 13.70905 0.005686 -0.023684 -0.000324 15.62067 1.08867 13.70905 0.005686 0.023684 -0.000324 4.90571 7.02278 4.41038 0.013736 -0.005831 0.001990 12.96521 2.52822 4.41038 0.013736 0.005831 0.001990 4.80236 7.47799 12.68330 0.000032 -0.001715 -0.003512 12.86186 2.07301 12.68330 0.000032 0.001715 -0.003512 7.00100 9.05441 3.99425 0.010535 0.002917 -0.006105 15.06050 0.49659 3.99425 0.010535 -0.002917 -0.006105 6.64102 5.42071 13.12731 -0.008377 -0.011208 0.009282 14.70052 4.13029 13.12731 -0.008377 0.011208 0.009282 6.08170 8.47214 6.73437 -0.025581 0.006065 0.008588 14.14120 1.07886 6.73437 -0.025581 -0.006065 0.008588 6.29879 6.37921 10.31371 -0.013471 0.004586 -0.012799 14.35829 3.17179 10.31371 -0.013471 -0.004586 -0.012799 8.77596 7.60785 5.77334 0.003536 -0.003180 0.001129 0.71646 1.94315 5.77334 0.003536 0.003180 0.001129 8.81501 6.86552 11.66816 0.000474 -0.001957 -0.002950 0.75551 2.68548 11.66816 0.000474 0.001957 -0.002950 6.62223 5.49504 6.22927 0.002358 0.002062 -0.006334 14.68173 4.05596 6.22927 0.002358 -0.002062 -0.006334 6.70155 9.05423 11.07835 -0.006292 -0.006459 -0.009358 14.76105 0.49677 11.07835 -0.006292 0.006459 -0.009358 9.48510 6.32033 8.54601 -0.002676 -0.005215 0.006942 1.42560 3.23067 8.54601 -0.002676 0.005215 0.006942 9.47976 7.91384 8.66491 -0.008329 0.012813 0.005515 1.42026 1.63716 8.66491 -0.008329 -0.012813 0.005515 6.59965 3.12547 8.51495 -0.003863 -0.001466 0.000947 14.65915 6.42553 8.51495 -0.003863 0.001466 0.000947 6.69066 1.56590 8.51495 0.001819 0.000846 0.000837 14.75016 7.98510 8.51495 0.001819 -0.000846 0.000837 11.59297 5.24897 6.56569 0.005793 -0.000792 0.005113 3.53347 4.30203 6.56569 0.005793 0.000792 0.005113 11.55357 8.99630 10.46831 -0.001895 -0.006212 0.017248 3.49407 0.55470 10.46831 -0.001895 0.006212 0.017248 4.04337 5.00884 7.87691 -0.000890 -0.004256 -0.008437 12.10287 4.54216 7.87691 -0.000890 0.004256 -0.008437 3.84499 9.24123 9.18337 0.003094 -0.012930 -0.004706 11.90449 0.30977 9.18337 0.003094 0.012930 -0.004706 11.81142 5.60287 10.82812 0.008076 0.004910 -0.003225 3.75192 3.94813 10.82812 0.008076 -0.004910 -0.003225 11.50914 8.98078 6.29271 0.010675 -0.002183 0.000862 3.44964 0.57022 6.29271 0.010675 0.002183 0.000862 5.05412 3.05064 10.80170 0.006773 0.001308 0.005859 13.11362 6.50036 10.80170 0.006773 -0.001308 0.005859 4.94798 0.55938 6.70585 -0.003023 -0.007007 -0.001158 13.00748 8.99162 6.70585 -0.003023 0.007007 -0.001158 0.42236 0.81234 13.49409 -0.000618 -0.005952 0.000545 8.48186 8.73866 13.49409 -0.000618 0.005952 0.000545 0.60583 3.72538 4.02423 0.009679 0.001362 -0.003218 8.66533 5.82562 4.02423 0.009679 -0.001362 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-0.007543 0.007938 0.019336 15.13593 9.10715 4.28867 -0.007543 -0.007938 0.019336 5.47049 6.52801 9.80616 0.008429 0.000710 0.001888 13.52999 3.02299 9.80616 0.008429 -0.000710 0.001888 5.40729 8.00193 7.30914 0.009065 0.007017 -0.006719 13.46679 1.54907 7.30914 0.009065 -0.007017 -0.006719 6.85452 5.72876 9.82782 0.002596 -0.001476 -0.002578 14.91402 3.82224 9.82782 0.002596 0.001476 -0.002578 6.80255 8.80575 7.33892 0.003837 0.001770 0.002625 14.86205 0.74525 7.33892 0.003837 -0.001770 0.002625 9.32910 6.06502 11.94268 -0.002657 0.003176 0.002567 1.26960 3.48598 11.94268 -0.002657 -0.003176 0.002567 9.24514 8.41605 5.44423 -0.004446 0.009343 -0.003965 1.18564 1.13495 5.44423 -0.004446 -0.009343 -0.003965 9.19902 7.37085 6.63913 0.002678 0.009165 0.007019 1.13952 2.18015 6.63913 0.002678 -0.009165 0.007019 9.44214 7.62684 11.79611 -0.001825 -0.002790 0.000937 1.38264 1.92416 11.79611 -0.001825 0.002790 0.000937 7.10744 5.28240 7.06944 0.002671 -0.002814 -0.005471 15.16694 4.26860 7.06944 0.002671 0.002814 -0.005471 7.17250 9.14515 10.22078 0.000720 0.006372 -0.004221 15.23200 0.40585 10.22078 0.000720 -0.006372 -0.004221 6.61635 4.64524 5.72176 0.002580 -0.001424 0.002960 14.67585 4.90576 5.72176 0.002580 0.001424 0.002960 6.63375 0.42713 11.44089 0.005328 0.002870 0.002059 14.69325 9.12387 11.44089 0.005328 -0.002870 0.002059 ----------------------------------------------------------------------------------- total drift: -0.015067 0.000000 0.008021 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2919668181 eV energy without entropy= -648.2919668181 energy(sigma->0) = -648.29196682 d Force = 0.9386107E-06[-0.157E-05, 0.345E-05] d Energy = 0.7272953E-06 0.211E-06 d Force = 0.4462962E+00[ 0.446E+00, 0.446E+00] d Ewald = 0.4462962E+00 0.245E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.2558787E-04 (-0.1202049E-01) number of electron 480.0000013 magnetization augmentation part 17.4925835 magnetization free energy = -0.640614153643E+03 energy without entropy= -0.640614153643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2818926E-03 (-0.3156078E-03) number of electron 480.0000013 magnetization augmentation part 17.4924952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7853 0.7853 free energy = -0.640614435536E+03 energy without entropy= -0.640614435536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1242555E-04 (-0.4567037E-05) number of electron 480.0000013 magnetization augmentation part 17.4924720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4477 1.0665 1.8288 free energy = -0.640614423110E+03 energy without entropy= -0.640614423110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4749058E-05 (-0.4494661E-05) number of electron 480.0000013 magnetization augmentation part 17.4924720 magnetization free energy = -0.640614418361E+03 energy without entropy= -0.640614418361E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0756 2 -40.0756 3 -39.5595 4 -39.5595 5 -39.0401 6 -39.0401 7 -43.0101 8 -43.0101 9 -43.6278 10 -43.6278 11 -42.7516 12 -42.7516 13 -97.7025 14 -97.7025 15 -97.7622 16 -97.7622 17 -96.5820 18 -96.5820 19 -97.5494 20 -97.5494 21 -96.8692 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105 -43.0273 106 -43.0273 107 -42.8151 108 -42.8151 109 -44.0302 110 -44.0302 111 -42.0668 112 -42.0668 113 -43.4523 114 -43.4523 115 -42.4343 116 -42.4343 117 -42.8115 118 -42.8115 119 -42.4005 120 -42.4005 121 -42.9383 122 -42.9383 123 -42.0370 124 -42.0370 125 -42.9047 126 -42.9047 127 -42.8324 128 -42.8324 129 -41.9970 130 -41.9970 131 -42.7245 132 -42.7245 133 -42.3465 134 -42.3465 135 -42.8299 136 -42.8299 137 -41.9363 138 -41.9363 E-fermi : -3.9528 XC(G=0): -3.6466 alpha+bet : -2.6498 Fermi energy: -3.9527929223 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7958 2.00000 2 -32.7958 2.00000 3 -32.2761 2.00000 4 -32.2761 2.00000 5 -31.7593 2.00000 6 -31.7593 2.00000 7 -24.7762 2.00000 8 -24.7756 2.00000 9 -24.4703 2.00000 10 -24.4369 2.00000 11 -24.4182 2.00000 12 -24.3731 2.00000 13 -24.3413 2.00000 14 -24.3400 2.00000 15 -24.1812 2.00000 16 -24.1721 2.00000 17 -24.0810 2.00000 18 -24.0800 2.00000 19 -23.9633 2.00000 20 -23.9546 2.00000 21 -23.9419 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----------------------------------------------------------------------------------------------- -.383E+02 0.846E-10 -.112E+03 0.213E-13 -.284E-13 0.436E-11 0.383E+02 0.000E+00 0.112E+03 0.168E-01 -.160E-10 -.528E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.08551 2.22932 4.04712 0.006412 -0.001881 -0.005273 12.14501 7.32168 4.04712 0.006412 0.001881 -0.005273 1.28077 7.00186 6.47532 -0.002314 -0.002210 -0.013848 9.34027 2.54914 6.47532 -0.002314 0.002210 -0.013848 1.41188 7.23443 10.73047 -0.002833 -0.001347 -0.003497 9.47138 2.31657 10.73047 -0.002833 0.001347 -0.003497 4.02219 2.35662 8.49961 0.006593 0.024995 -0.023476 12.08169 7.19438 8.49961 0.006593 -0.024995 -0.023476 6.81814 7.25848 5.17273 -0.004335 0.005081 -0.009878 14.87764 2.29252 5.17273 -0.004335 -0.005081 -0.009878 6.79760 7.25160 12.10651 -0.008779 0.003539 0.000592 14.85710 2.29940 12.10651 -0.008779 -0.003539 0.000592 11.91774 2.37316 8.41505 0.000178 -0.002442 0.006899 3.85824 7.17784 8.41505 0.000178 0.002442 0.006899 2.47426 9.20654 4.58820 -0.002675 0.000109 -0.001065 10.53376 0.34446 4.58820 -0.002675 -0.000109 -0.001065 2.84780 5.05714 12.28401 0.000025 -0.003113 -0.000203 10.90730 4.49386 12.28401 0.000025 0.003113 -0.000203 2.67170 4.79074 4.69450 0.005410 0.000078 -0.000922 10.73120 4.76026 4.69450 0.005410 -0.000078 -0.000922 2.48720 0.18161 12.27853 -0.003783 0.000920 -0.000174 10.54670 9.36939 12.27853 -0.003783 -0.000920 -0.000174 6.98148 2.84157 4.40605 0.006855 0.004237 0.003149 15.04098 6.70943 4.40605 0.006855 -0.004237 0.003149 6.66611 2.45069 12.02033 -0.001877 -0.000067 -0.003900 14.72561 7.10031 12.02033 -0.001877 0.000067 -0.003900 0.24977 9.35454 8.46643 0.000538 0.002831 0.003209 8.30927 0.19646 8.46643 0.000538 -0.002831 0.003209 0.20182 4.97260 8.67176 0.001637 0.004748 0.002889 8.26132 4.57840 8.67176 0.001637 -0.004748 0.002889 1.89595 2.40312 8.25854 0.015726 -0.001626 -0.005972 9.95545 7.14788 8.25854 0.015726 0.001626 -0.005972 6.08879 2.31469 8.28702 -0.000639 -0.001759 0.000421 14.14829 7.23631 8.28702 -0.000639 0.001759 0.000421 3.95432 4.12792 7.44630 -0.005812 -0.006409 0.006390 12.01382 5.42308 7.44630 -0.005812 0.006409 0.006390 3.83599 0.60913 9.53376 -0.002311 -0.008070 0.003075 11.89549 8.94187 9.53376 -0.002311 0.008070 0.003075 4.14894 1.13747 6.70975 0.001270 -0.001873 0.003825 12.20844 8.41353 6.70975 0.001270 0.001873 0.003825 4.30715 3.37519 10.22585 -0.006722 0.003280 0.007601 12.36665 6.17581 10.22585 -0.006722 -0.003280 0.007601 7.77451 6.06202 3.67114 -0.006038 -0.001889 0.015570 15.83401 3.48898 3.67114 -0.006038 0.001889 0.015570 7.56121 8.46225 13.70858 -0.009405 -0.014630 0.005717 15.62071 1.08875 13.70858 -0.009405 0.014630 0.005717 4.90637 7.02294 4.41077 0.010154 0.003358 -0.001481 12.96587 2.52806 4.41077 0.010154 -0.003358 -0.001481 4.80213 7.47813 12.68301 0.004803 0.003627 -0.002545 12.86163 2.07287 12.68301 0.004803 -0.003627 -0.002545 7.00154 9.05482 3.99460 0.000872 0.003770 0.003530 15.06104 0.49618 3.99460 0.000872 -0.003770 0.003530 6.64083 5.42062 13.12728 0.006057 -0.008682 -0.001729 14.70033 4.13038 13.12728 0.006057 0.008682 -0.001729 6.08136 8.47275 6.73434 -0.011059 0.007899 0.026222 14.14086 1.07825 6.73434 -0.011059 -0.007899 0.026222 6.29880 6.37948 10.31311 0.003697 -0.001637 -0.002872 14.35830 3.17152 10.31311 0.003697 0.001637 -0.002872 8.77634 7.60818 5.77409 -0.002459 -0.003266 -0.005183 0.71684 1.94282 5.77409 -0.002459 0.003266 -0.005183 8.81490 6.86551 11.66825 -0.001822 0.000538 -0.004767 0.75540 2.68549 11.66825 -0.001822 -0.000538 -0.004767 6.62243 5.49521 6.22941 0.001104 0.000656 -0.005805 14.68193 4.05579 6.22941 0.001104 -0.000656 -0.005805 6.70129 9.05435 11.07791 -0.008552 -0.009359 -0.001756 14.76079 0.49665 11.07791 -0.008552 0.009359 -0.001756 9.48464 6.32055 8.54614 -0.007317 -0.010715 0.010567 1.42514 3.23045 8.54614 -0.007317 0.010715 0.010567 9.47942 7.91415 8.66538 -0.009374 0.013081 0.007774 1.41992 1.63685 8.66538 -0.009374 -0.013081 0.007774 6.59934 3.12553 8.51487 -0.003978 0.000117 0.000977 14.65884 6.42547 8.51487 -0.003978 -0.000117 0.000977 6.69035 1.56612 8.51511 -0.001991 0.003224 -0.000505 14.74985 7.98488 8.51511 -0.001991 -0.003224 -0.000505 11.59302 5.24914 6.56526 0.004165 -0.000962 0.002477 3.53352 4.30186 6.56526 0.004165 0.000962 0.002477 11.55349 8.99622 10.46826 -0.000356 -0.004528 0.011203 3.49399 0.55478 10.46826 -0.000356 0.004528 0.011203 4.04288 5.00880 7.87656 -0.000772 -0.004660 -0.007989 12.10238 4.54220 7.87656 -0.000772 0.004660 -0.007989 3.84480 9.24098 9.18315 0.002552 -0.014844 -0.003855 11.90430 0.31002 9.18315 0.002552 0.014844 -0.003855 11.81111 5.60288 10.82797 0.003360 0.001030 0.000194 3.75161 3.94812 10.82797 0.003360 -0.001030 0.000194 11.50928 8.98052 6.29224 0.008227 -0.001945 0.000899 3.44978 0.57048 6.29224 0.008227 0.001945 0.000899 5.05372 3.05061 10.80148 -0.001211 0.004226 -0.000839 13.11322 6.50039 10.80148 -0.001211 -0.004226 -0.000839 4.94795 0.55967 6.70579 -0.008439 -0.002733 0.000107 13.00745 8.99133 6.70579 -0.008439 0.002733 0.000107 0.42212 0.81226 13.49372 0.008649 -0.008053 -0.001635 8.48162 8.73874 13.49372 0.008649 0.008053 -0.001635 0.60635 3.72522 4.02436 0.010460 0.001668 -0.001815 8.66585 5.82578 4.02436 0.010460 -0.001668 -0.001815 7.36996 5.18347 3.49989 0.002721 0.005775 -0.003225 15.42946 4.36753 3.49989 0.002721 -0.005775 -0.003225 7.08397 9.29559 13.87480 -0.000215 0.005083 -0.002978 15.14347 0.25541 13.87480 -0.000215 -0.005083 -0.002978 12.37562 3.31705 4.52284 -0.001083 -0.005160 0.003055 4.31612 6.23395 4.52284 -0.001083 0.005160 0.003055 12.28942 1.27217 12.62851 -0.002434 -0.004946 -0.002659 4.22992 8.27883 12.62851 -0.002434 0.004946 -0.002659 4.18531 6.70200 12.58643 -0.003306 -0.004865 -0.000627 12.24481 2.84900 12.58643 -0.003306 0.004865 -0.000627 4.28262 7.78183 4.33873 0.002833 -0.005681 0.006435 12.34212 1.76917 4.33873 0.002833 0.005681 0.006435 5.82781 5.33436 13.65525 -0.006535 0.000583 -0.000747 13.88731 4.21664 13.65525 -0.006535 -0.000583 -0.000747 7.59183 8.98944 3.22438 0.011420 -0.005051 -0.004062 15.65133 0.56156 3.22438 0.011420 0.005051 -0.004062 6.76490 4.52155 12.72285 -0.000294 0.007085 -0.000153 14.82440 5.02945 12.72285 -0.000294 -0.007085 -0.000153 7.07646 0.44422 4.28949 -0.006409 0.004675 0.016192 15.13596 9.10678 4.28949 -0.006409 -0.004675 0.016192 5.47060 6.52790 9.80594 -0.004281 0.002615 -0.006090 13.53010 3.02310 9.80594 -0.004281 -0.002615 -0.006090 5.40730 8.00201 7.30938 0.011071 0.009703 -0.010073 13.46680 1.54899 7.30938 0.011071 -0.009703 -0.010073 6.85450 5.72848 9.82769 -0.000594 0.001705 -0.000790 14.91400 3.82252 9.82769 -0.000594 -0.001705 -0.000790 6.80274 8.80609 7.33933 -0.010445 -0.003434 -0.009861 14.86224 0.74491 7.33933 -0.010445 0.003434 -0.009861 9.32897 6.06513 11.94281 -0.000685 -0.000424 0.003699 1.26947 3.48587 11.94281 -0.000685 0.000424 0.003699 9.24533 8.41625 5.44465 -0.002857 0.011124 -0.004579 1.18583 1.13475 5.44465 -0.002857 -0.011124 -0.004579 9.19911 7.37171 6.64003 0.005164 0.007317 0.011165 1.13961 2.17929 6.64003 0.005164 -0.007317 0.011165 9.44208 7.62680 11.79600 -0.001699 -0.001980 0.001032 1.38258 1.92420 11.79600 -0.001699 0.001980 0.001032 7.10789 5.28252 7.06939 0.002647 -0.003095 -0.004417 15.16739 4.26848 7.06939 0.002647 0.003095 -0.004417 7.17233 9.14534 10.22055 0.003276 0.006954 -0.008746 15.23183 0.40566 10.22055 0.003276 -0.006954 -0.008746 6.61657 4.64541 5.72179 0.002751 -0.000014 0.003233 14.67607 4.90559 5.72179 0.002751 0.000014 0.003233 6.63360 0.42715 11.44066 0.005060 0.003327 0.001894 14.69310 9.12385 11.44066 0.005060 -0.003327 0.001894 ----------------------------------------------------------------------------------- total drift: -0.000913 0.000000 0.002176 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2923907521 eV energy without entropy= -648.2923907521 energy(sigma->0) = -648.29239075 d Force = 0.4121799E-03[ 0.310E-03, 0.514E-03] d Energy = 0.4239340E-03-0.118E-04 d Force =-0.4359775E+01[-0.436E+01,-0.436E+01] d Ewald =-0.4359776E+01 0.102E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000424 1 .order -0.000412 -0.000514 -0.000310 (g-gl).g = 0.107E-02 g.g = 0.110E-02 gl.gl = 0.218E-02 g(Force) = 0.110E-02 g(Stress)= 0.000E+00 ortho = 0.600E-04 gamma = 0.49131 trial = 0.45564 opt step = 1.15046 (harmonic = 1.15046) maximal distance =0.00227711 next E = -648.292616 (d E = -0.00065) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5539011E-03 (-0.2798476E-01) number of electron 480.0000012 magnetization augmentation part 17.4932460 magnetization free energy = -0.640613869209E+03 energy without entropy= -0.640613869209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.6484311E-03 (-0.7304787E-03) number of electron 480.0000012 magnetization augmentation part 17.4930828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7878 0.7878 free energy = -0.640614517640E+03 energy without entropy= -0.640614517640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2878550E-04 (-0.1129022E-04) number of electron 480.0000012 magnetization augmentation part 17.4930474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 1.0560 1.8927 free energy = -0.640614488855E+03 energy without entropy= -0.640614488855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1166541E-04 (-0.1180328E-04) number of electron 480.0000012 magnetization augmentation part 17.4931591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 2.1465 1.0478 0.6944 free energy = -0.640614477189E+03 energy without entropy= -0.640614477189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1940556E-05 (-0.2059761E-05) number of electron 480.0000012 magnetization augmentation part 17.4931591 magnetization free energy = -0.640614479130E+03 energy without entropy= -0.640614479130E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0774 2 -40.0774 3 -39.5598 4 -39.5598 5 -39.0382 6 -39.0382 7 -43.0086 8 -43.0086 9 -43.6275 10 -43.6275 11 -42.7518 12 -42.7518 13 -97.7014 14 -97.7014 15 -97.7635 16 -97.7635 17 -96.5798 18 -96.5798 19 -97.5502 20 -97.5502 21 -96.8677 22 -96.8677 23 -97.4112 24 -97.4112 25 -96.6859 26 -96.6859 27 -97.8826 28 -97.8826 29 -97.8177 30 -97.8177 31 -79.7255 32 -79.7255 33 -79.1827 34 -79.1827 35 -79.0962 36 -79.0962 37 -78.8991 38 -78.8991 39 -79.6500 40 -79.6500 41 -78.4167 42 -78.4167 43 -79.6996 44 -79.6996 45 -79.1810 46 -79.1810 47 -79.5136 48 -79.5136 49 -78.7237 50 -78.7237 51 -80.1423 52 -80.1423 53 -78.8849 54 -78.8849 55 -79.7468 56 -79.7468 57 -78.8543 58 -78.8543 59 -79.4575 60 -79.4575 61 -78.6761 62 -78.6761 63 -79.3633 64 -79.3633 65 -78.6521 66 -78.6521 67 -42.9089 68 -42.9089 69 -43.0226 70 -43.0226 71 -42.7527 72 -42.7527 73 -42.7181 74 -42.7181 75 -42.4916 76 -42.4916 77 -42.0476 78 -42.0476 79 -42.6408 80 -42.6408 81 -42.5097 82 -42.5097 83 -41.5590 84 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0.919E+01 -.690E+02 -.118E+03 -.984E+01 0.760E+02 0.120E+03 0.639E+00 -.699E+01 -.285E+01 0.109E-03 0.144E-03 0.327E-04 0.919E+01 0.690E+02 -.118E+03 -.984E+01 -.760E+02 0.120E+03 0.639E+00 0.699E+01 -.285E+01 0.109E-03 -.144E-03 0.327E-04 ----------------------------------------------------------------------------------------------- -.385E+02 0.105E-09 -.111E+03 -.190E-12 -.284E-13 -.254E-11 0.385E+02 0.000E+00 0.111E+03 0.449E-02 0.905E-11 -.845E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.08679 2.22920 4.04625 0.005752 -0.002681 -0.004900 12.14629 7.32180 4.04625 0.005752 0.002681 -0.004900 1.28167 7.00126 6.47424 -0.001646 -0.001575 -0.010396 9.34117 2.54974 6.47424 -0.001646 0.001575 -0.010396 1.41166 7.23403 10.73073 -0.002108 -0.001467 -0.002677 9.47116 2.31697 10.73073 -0.002108 0.001467 -0.002677 4.02181 2.35756 8.49869 0.002699 0.011326 -0.014577 12.08131 7.19344 8.49869 0.002699 -0.011326 -0.014577 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----------------------------------------------------------------------------------- total drift: -0.004040 0.000000 0.007688 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2927368176 eV energy without entropy= -648.2927368176 energy(sigma->0) = -648.29273682 d Force = 0.3098046E-03[ 0.146E-03, 0.473E-03] d Energy = 0.3460655E-03-0.363E-04 d Force =-0.6644412E+01[-0.664E+01,-0.665E+01] d Ewald =-0.6644410E+01-0.175E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1762772E-03 (-0.4776652E-02) number of electron 480.0000012 magnetization augmentation part 17.4927141 magnetization free energy = -0.640614653466E+03 energy without entropy= -0.640614653466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1151891E-03 (-0.1292462E-03) number of electron 480.0000012 magnetization augmentation part 17.4926682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7855 0.7855 free energy = -0.640614768655E+03 energy without entropy= -0.640614768655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5241825E-05 (-0.1905702E-05) number of electron 480.0000012 magnetization augmentation part 17.4926682 magnetization free energy = -0.640614763414E+03 energy without entropy= -0.640614763414E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0782 2 -40.0782 3 -39.5600 4 -39.5600 5 -39.0376 6 -39.0376 7 -43.0081 8 -43.0081 9 -43.6276 10 -43.6276 11 -42.7511 12 -42.7511 13 -97.7013 14 -97.7013 15 -97.7641 16 -97.7641 17 -96.5796 18 -96.5796 19 -97.5510 20 -97.5510 21 -96.8672 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----------------------------------------------------------------------------------------------- -.385E+02 0.997E-10 -.111E+03 -.799E-13 -.142E-12 -.284E-12 0.385E+02 0.000E+00 0.111E+03 0.164E-02 -.188E-10 -.228E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.08735 2.22914 4.04586 0.005211 -0.002529 -0.004551 12.14685 7.32186 4.04586 0.005211 0.002529 -0.004551 1.28203 7.00101 6.47373 -0.001585 -0.001059 -0.009234 9.34153 2.54999 6.47373 -0.001585 0.001059 -0.009234 1.41156 7.23386 10.73081 -0.001760 -0.001573 -0.002801 9.47106 2.31714 10.73081 -0.001760 0.001573 -0.002801 4.02168 2.35802 8.49821 0.001599 0.004726 -0.009572 12.08118 7.19298 8.49821 0.001599 -0.004726 -0.009572 6.81875 7.25933 5.17367 -0.000337 0.004145 -0.008109 14.87825 2.29167 5.17367 -0.000337 -0.004145 -0.008109 6.79721 7.25164 12.10620 -0.008208 0.004245 -0.003534 14.85671 2.29936 12.10620 -0.008208 -0.004245 -0.003534 11.91802 2.37297 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-0.000935 0.011925 -0.004454 1.18622 1.13421 5.44550 -0.000935 -0.011925 -0.004454 9.19935 7.37360 6.64209 0.007373 0.005341 0.013819 1.13985 2.17740 6.64209 0.007373 -0.005341 0.013819 9.44193 7.62671 11.79579 -0.001500 -0.000218 0.000954 1.38243 1.92429 11.79579 -0.001500 0.000218 0.000954 7.10889 5.28274 7.06924 0.002410 -0.003078 -0.002851 15.16839 4.26826 7.06924 0.002410 0.003078 -0.002851 7.17200 9.14580 10.21992 0.004397 0.006618 -0.010461 15.23150 0.40520 10.21992 0.004397 -0.006618 -0.010461 6.61708 4.64580 5.72189 0.003294 0.001275 0.002370 14.67658 4.90520 5.72189 0.003294 -0.001275 0.002370 6.63333 0.42724 11.44018 0.004375 0.001743 0.000887 14.69283 9.12376 11.44018 0.004375 -0.001743 0.000887 ----------------------------------------------------------------------------------- total drift: -0.007485 0.000000 0.008471 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2930897414 eV energy without entropy= -648.2930897414 energy(sigma->0) = -648.29308974 d Force = 0.3509711E-03[ 0.308E-03, 0.394E-03] d Energy = 0.3529238E-03-0.195E-05 d Force =-0.2760852E+01[-0.276E+01,-0.276E+01] d Ewald =-0.2760852E+01 0.423E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000353 1 .order -0.000351 -0.000394 -0.000308 (g-gl).g = 0.200E-02 g.g = 0.218E-02 gl.gl = 0.110E-02 g(Force) = 0.218E-02 g(Stress)= 0.000E+00 ortho = 0.211E-03 gamma = 1.82087 trial = 0.15360 opt step = 0.61440 (harmonic = 0.70553) maximal distance =0.00274640 next E = -648.293641 (d E = -0.00090) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.6437102E-03 (-0.4255690E-01) number of electron 480.0000012 magnetization augmentation part 17.4916633 magnetization free energy = -0.640614124945E+03 energy without entropy= -0.640614124945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9865531E-03 (-0.1099432E-02) number of electron 480.0000012 magnetization augmentation part 17.4915603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7747 0.7747 free energy = -0.640615111498E+03 energy without entropy= -0.640615111498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4871452E-04 (-0.1754953E-04) number of electron 480.0000012 magnetization augmentation part 17.4917065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4478 1.0549 1.8407 free energy = -0.640615062784E+03 energy without entropy= -0.640615062784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2163133E-04 (-0.1746845E-04) number of electron 480.0000012 magnetization augmentation part 17.4917571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 2.0922 1.0732 0.7789 free energy = -0.640615041152E+03 energy without entropy= -0.640615041152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2594170E-05 (-0.3486085E-05) number of electron 480.0000012 magnetization augmentation part 17.4917571 magnetization free energy = -0.640615043747E+03 energy without entropy= -0.640615043747E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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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0.912E+01 -.689E+02 -.118E+03 -.975E+01 0.760E+02 0.120E+03 0.631E+00 -.698E+01 -.285E+01 0.579E-04 -.208E-04 -.186E-03 0.912E+01 0.689E+02 -.118E+03 -.975E+01 -.760E+02 0.120E+03 0.631E+00 0.698E+01 -.285E+01 0.579E-04 0.208E-04 -.186E-03 ----------------------------------------------------------------------------------------------- -.388E+02 -.215E-11 -.111E+03 0.302E-12 0.199E-12 0.114E-11 0.388E+02 0.000E+00 0.111E+03 0.144E-01 -.188E-11 -.208E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.08903 2.22894 4.04470 0.005387 -0.001927 -0.004660 12.14853 7.32206 4.04470 0.005387 0.001927 -0.004660 1.28309 7.00024 6.47220 -0.000511 0.000402 -0.004894 9.34259 2.55076 6.47220 -0.000511 -0.000402 -0.004894 1.41124 7.23335 10.73106 -0.001450 -0.001398 -0.001913 9.47074 2.31765 10.73106 -0.001450 0.001398 -0.001913 4.02128 2.35941 8.49678 -0.002200 -0.015745 0.007082 12.08078 7.19159 8.49678 -0.002200 0.015745 0.007082 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0.004381 -0.002420 8.30904 0.19946 8.46828 0.002861 -0.004381 -0.002420 0.20275 4.97362 8.67247 0.001587 0.005575 -0.002683 8.26225 4.57738 8.67247 0.001587 -0.005575 -0.002683 1.89441 2.40208 8.26053 -0.011470 0.000760 0.004920 9.95391 7.14892 8.26053 -0.011470 -0.000760 0.004920 6.08693 2.31520 8.28729 0.003225 0.008203 -0.001747 14.14643 7.23580 8.28729 0.003225 -0.008203 -0.001747 3.95071 4.12733 7.44622 -0.003987 0.004512 -0.007102 12.01021 5.42367 7.44622 -0.003987 -0.004512 -0.007102 3.83443 0.60816 9.53275 -0.000954 -0.002636 -0.007112 11.89393 8.94284 9.53275 -0.000954 0.002636 -0.007112 4.14841 1.13846 6.70979 -0.000757 0.002953 -0.005598 12.20791 8.41254 6.70979 -0.000757 -0.002953 -0.005598 4.30470 3.37523 10.22515 0.003098 -0.003103 -0.000028 12.36420 6.17577 10.22515 0.003098 0.003103 -0.000028 7.77580 6.06414 3.67480 0.014385 0.005032 0.007772 15.83530 3.48686 3.67480 0.014385 -0.005032 0.007772 7.56036 8.46188 13.70709 0.028183 0.005054 0.000321 15.61986 1.08912 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7.34011 -0.004301 0.004583 0.001949 14.86202 0.74385 7.34011 -0.004301 -0.004583 0.001949 9.32851 6.06539 11.94351 -0.003449 0.000902 0.002498 1.26901 3.48561 11.94351 -0.003449 -0.000902 0.002498 9.24605 8.41748 5.44615 -0.005583 0.002715 -0.001106 1.18655 1.13352 5.44615 -0.005583 -0.002715 -0.001106 9.19971 7.37530 6.64415 0.000293 0.007432 -0.000142 1.14021 2.17570 6.64415 0.000293 -0.007432 -0.000142 9.44178 7.62662 11.79562 -0.001652 0.001756 0.000671 1.38228 1.92438 11.79562 -0.001652 -0.001756 0.000671 7.10980 5.28288 7.06907 0.001295 -0.001810 -0.003003 15.16930 4.26812 7.06907 0.001295 0.001810 -0.003003 7.17183 9.14632 10.21913 -0.005293 0.002597 0.007273 15.23133 0.40468 10.21913 -0.005293 -0.002597 0.007273 6.61757 4.64617 5.72203 0.003599 -0.000998 -0.001465 14.67707 4.90483 5.72203 0.003599 0.000998 -0.001465 6.63317 0.42738 11.43980 0.003105 -0.007155 -0.001484 14.69267 9.12362 11.43980 0.003105 0.007155 -0.001484 ----------------------------------------------------------------------------------- total drift: -0.003282 -0.000000 0.014425 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2935763277 eV energy without entropy= -648.2935763277 energy(sigma->0) = -648.29357633 d Force = 0.4964885E-03[ 0.687E-04, 0.924E-03] d Energy = 0.4865863E-03 0.990E-05 d Force =-0.8278481E+01[-0.828E+01,-0.828E+01] d Ewald =-0.8278480E+01-0.886E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.8233740E-04 (-0.6395974E-02) number of electron 480.0000012 magnetization augmentation part 17.4921180 magnetization free energy = -0.640614958815E+03 energy without entropy= -0.640614958815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1513465E-03 (-0.1694686E-03) number of electron 480.0000012 magnetization augmentation part 17.4920245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7960 0.7960 free energy = -0.640615110161E+03 energy without entropy= -0.640615110161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.6355665E-05 (-0.2351193E-05) number of electron 480.0000012 magnetization augmentation part 17.4920245 magnetization free energy = -0.640615103806E+03 energy without entropy= -0.640615103806E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0836 2 -40.0836 3 -39.5616 4 -39.5616 5 -39.0331 6 -39.0331 7 -43.0057 8 -43.0057 9 -43.6297 10 -43.6297 11 -42.7463 12 -42.7463 13 -97.7002 14 -97.7002 15 -97.7682 16 -97.7682 17 -96.5771 18 -96.5771 19 -97.5557 20 -97.5557 21 -96.8630 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----------------------------------------------------------------------------------------------- -.389E+02 0.913E-10 -.111E+03 0.229E-12 0.000E+00 -.152E-11 0.389E+02 0.000E+00 0.111E+03 -.653E-02 -.276E-11 -.288E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.08970 2.22885 4.04422 0.005182 -0.002103 -0.003689 12.14920 7.32215 4.04422 0.005182 0.002103 -0.003689 1.28346 6.99997 6.47159 0.000074 0.000894 -0.003528 9.34296 2.55103 6.47159 0.000074 -0.000894 -0.003528 1.41111 7.23315 10.73113 -0.001168 -0.001142 -0.001925 9.47061 2.31785 10.73113 -0.001168 0.001142 -0.001925 4.02110 2.35973 8.49634 -0.002901 -0.019723 0.011291 12.08060 7.19127 8.49634 -0.002901 0.019723 0.011291 6.81949 7.26047 5.17453 0.005168 0.003361 -0.001498 14.87899 2.29053 5.17453 0.005168 -0.003361 -0.001498 6.79648 7.25184 12.10571 -0.004408 0.004470 -0.006556 14.85598 2.29916 12.10571 -0.004408 -0.004470 -0.006556 11.91833 2.37279 8.41713 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1.18661 1.13324 5.44638 -0.005649 -0.001548 -0.000477 9.19984 7.37601 6.64490 -0.000579 0.007342 -0.002412 1.14034 2.17499 6.64490 -0.000579 -0.007342 -0.002412 9.44170 7.62661 11.79557 -0.003037 0.000585 0.000313 1.38220 1.92439 11.79557 -0.003037 -0.000585 0.000313 7.11014 5.28291 7.06898 0.002031 -0.001612 -0.000807 15.16964 4.26809 7.06898 0.002031 0.001612 -0.000807 7.17171 9.14654 10.21893 -0.004322 0.001863 0.005757 15.23121 0.40446 10.21893 -0.004322 -0.001863 0.005757 6.61779 4.64629 5.72206 0.003330 0.001389 -0.001016 14.67729 4.90471 5.72206 0.003330 -0.001389 -0.001016 6.63314 0.42735 11.43964 0.002524 -0.007904 -0.001552 14.69264 9.12365 11.43964 0.002524 0.007904 -0.001552 ----------------------------------------------------------------------------------- total drift: 0.000294 0.000000 0.021345 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2937612783 eV energy without entropy= -648.2937612782 energy(sigma->0) = -648.29376128 d Force = 0.1849617E-03[ 0.143E-03, 0.226E-03] d Energy = 0.1849505E-03 0.112E-07 d Force =-0.2948489E+01[-0.295E+01,-0.295E+01] d Ewald =-0.2948487E+01-0.188E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000185 1 .order -0.000185 -0.000226 -0.000143 (g-gl).g = 0.148E-02 g.g = 0.820E-03 gl.gl = 0.218E-02 g(Force) = 0.820E-03 g(Stress)= 0.000E+00 ortho = 0.149E-03 gamma = 0.67974 trial = 0.24576 opt step = 0.67021 (harmonic = 0.67021) maximal distance =0.00203185 next E = -648.293885 (d E = -0.00031) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.5109056E-03 (-0.1879714E-01) number of electron 480.0000011 magnetization augmentation part 17.4928034 magnetization free energy = -0.640614599256E+03 energy without entropy= -0.640614599256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4206731E-03 (-0.4710247E-03) number of electron 480.0000011 magnetization augmentation part 17.4926034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7922 0.7922 free energy = -0.640615019929E+03 energy without entropy= -0.640615019929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1748400E-04 (-0.7175483E-05) number of electron 480.0000011 magnetization augmentation part 17.4925939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5297 1.0378 2.0216 free energy = -0.640615002445E+03 energy without entropy= -0.640615002445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6728071E-05 (-0.7800019E-05) number of electron 480.0000011 magnetization augmentation part 17.4925939 magnetization free energy = -0.640614995717E+03 energy without entropy= -0.640614995717E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0867 2 -40.0867 3 -39.5624 4 -39.5624 5 -39.0306 6 -39.0306 7 -43.0050 8 -43.0050 9 -43.6314 10 -43.6314 11 -42.7444 12 -42.7444 13 -97.6991 14 -97.6991 15 -97.7703 16 -97.7703 17 -96.5754 18 -96.5754 19 -97.5573 20 -97.5573 21 -96.8603 22 -96.8603 23 -97.4188 24 -97.4188 25 -96.6786 26 -96.6786 27 -97.8754 28 -97.8754 29 -97.8151 30 -97.8151 31 -79.7205 32 -79.7205 33 -79.1816 34 -79.1816 35 -79.1094 36 -79.1094 37 -78.8788 38 -78.8788 39 -79.6518 40 -79.6518 41 -78.4124 42 -78.4124 43 -79.7064 44 -79.7064 45 -79.1746 46 -79.1746 47 -79.5245 48 -79.5245 49 -78.7184 50 -78.7184 51 -80.1502 52 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4.26805 7.06881 0.003754 0.001347 0.003616 7.17149 9.14692 10.21858 -0.002521 0.000768 0.002407 15.23099 0.40408 10.21858 -0.002521 -0.000768 0.002407 6.61817 4.64650 5.72212 0.003267 0.005994 0.000088 14.67767 4.90450 5.72212 0.003267 -0.005994 0.000088 6.63311 0.42729 11.43937 0.001432 -0.009233 -0.001720 14.69261 9.12371 11.43937 0.001432 0.009233 -0.001720 ----------------------------------------------------------------------------------- total drift: 0.005581 -0.000000 0.011875 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2938687705 eV energy without entropy= -648.2938687705 energy(sigma->0) = -648.29386877 d Force = 0.8685429E-04[-0.740E-04, 0.248E-03] d Energy = 0.1074923E-03-0.206E-04 d Force =-0.5089461E+01[-0.509E+01,-0.509E+01] d Ewald =-0.5089462E+01 0.119E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2018813E-04 (-0.9971006E-03) number of electron 480.0000012 magnetization augmentation part 17.4925739 magnetization free energy = -0.640615022633E+03 energy without entropy= -0.640615022633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2279521E-04 (-0.2447721E-04) number of electron 480.0000012 magnetization augmentation part 17.4925514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6808 0.6808 free energy = -0.640615045428E+03 energy without entropy= -0.640615045428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.1209009E-05 (-0.1873469E-06) number of electron 480.0000012 magnetization augmentation part 17.4925514 magnetization free energy = -0.640615044219E+03 energy without entropy= -0.640615044219E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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14.91381 3.82391 9.82685 -0.005348 -0.008378 0.003046 6.80208 8.80760 7.34025 0.016827 0.015809 0.023148 14.86158 0.74340 7.34025 0.016827 -0.015809 0.023148 9.32825 6.06547 11.94390 -0.003905 0.000549 0.002331 1.26875 3.48553 11.94390 -0.003905 -0.000549 0.002331 9.24618 8.41813 5.44667 -0.006535 -0.001339 0.001241 1.18668 1.13287 5.44667 -0.006535 0.001339 0.001241 9.20002 7.37694 6.64589 -0.002106 0.007725 -0.004998 1.14052 2.17406 6.64589 -0.002106 -0.007725 -0.004998 9.44161 7.62660 11.79550 -0.004646 -0.000800 -0.000071 1.38211 1.92440 11.79550 -0.004646 0.000800 -0.000071 7.11060 5.28294 7.06885 0.003664 -0.001456 0.002907 15.17010 4.26806 7.06885 0.003664 0.001456 0.002907 7.17154 9.14683 10.21866 -0.002993 0.001052 0.002966 15.23104 0.40417 10.21866 -0.002993 -0.001052 0.002966 6.61809 4.64645 5.72211 0.003438 0.005182 -0.000024 14.67759 4.90455 5.72211 0.003438 -0.005182 -0.000024 6.63312 0.42730 11.43943 0.001607 -0.008876 -0.001832 14.69262 9.12370 11.43943 0.001607 0.008876 -0.001832 ----------------------------------------------------------------------------------- total drift: -0.002283 0.000000 0.018489 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2938676890 eV energy without entropy= -648.2938676890 energy(sigma->0) = -648.29386769 d Force = 0.3936284E-05[-0.916E-05, 0.170E-04] d Energy =-0.1081468E-05 0.502E-05 d Force = 0.1170543E+01[ 0.117E+01, 0.117E+01] d Ewald = 0.1170543E+01 0.722E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.1847488E-03 (-0.1013263E-01) number of electron 480.0000012 magnetization augmentation part 17.4929147 magnetization free energy = -0.640614860679E+03 energy without entropy= -0.640614860679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2402607E-03 (-0.2630813E-03) number of electron 480.0000012 magnetization augmentation part 17.4928390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7777 0.7777 free energy = -0.640615100940E+03 energy without entropy= -0.640615100940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1019692E-04 (-0.3857897E-05) number of electron 480.0000012 magnetization augmentation part 17.4928426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 1.0674 1.8198 free energy = -0.640615090743E+03 energy without entropy= -0.640615090743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.3733687E-05 (-0.3633380E-05) number of electron 480.0000012 magnetization augmentation part 17.4928426 magnetization free energy = -0.640615087010E+03 energy without entropy= -0.640615087010E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0878 2 -40.0878 3 -39.5626 4 -39.5626 5 -39.0297 6 -39.0297 7 -43.0048 8 -43.0048 9 -43.6319 10 -43.6319 11 -42.7444 12 -42.7444 13 -97.6991 14 -97.6991 15 -97.7710 16 -97.7710 17 -96.5742 18 -96.5742 19 -97.5579 20 -97.5579 21 -96.8594 22 -96.8594 23 -97.4195 24 -97.4195 25 -96.6778 26 -96.6778 27 -97.8756 28 -97.8756 29 -97.8140 30 -97.8140 31 -79.7206 32 -79.7206 33 -79.1811 34 -79.1811 35 -79.1090 36 -79.1090 37 -78.8786 38 -78.8786 39 -79.6519 40 -79.6519 41 -78.4112 42 -78.4112 43 -79.7079 44 -79.7079 45 -79.1742 46 -79.1742 47 -79.5257 48 -79.5257 49 -78.7187 50 -78.7187 51 -80.1515 52 -80.1515 53 -78.8776 54 -78.8776 55 -79.7553 56 -79.7553 57 -78.8468 58 -78.8468 59 -79.4539 60 -79.4539 61 -78.6662 62 -78.6662 63 -79.3636 64 -79.3636 65 -78.6406 66 -78.6406 67 -42.8941 68 -42.8941 69 -43.0103 70 -43.0103 71 -42.7532 72 -42.7532 73 -42.7166 74 -42.7166 75 -42.5059 76 -42.5059 77 -42.0298 78 -42.0298 79 -42.6529 80 -42.6529 81 -42.4870 82 -42.4870 83 -41.5511 84 -41.5511 85 -43.0581 86 -43.0581 87 -41.6557 88 -41.6557 89 -43.2103 90 -43.2103 91 -42.6319 92 -42.6319 93 -43.0958 94 -43.0958 95 -43.3137 96 -43.3137 97 -43.0427 98 -43.0427 99 -42.8143 100 -42.8143 101 -42.2044 102 -42.2044 103 -41.9558 104 -41.9558 105 -43.0432 106 -43.0432 107 -42.8075 108 -42.8075 109 -44.0384 110 -44.0384 111 -42.0586 112 -42.0586 113 -43.4640 114 -43.4640 115 -42.4234 116 -42.4234 117 -42.8245 118 -42.8245 119 -42.3924 120 -42.3924 121 -42.9514 122 -42.9514 123 -42.0272 124 -42.0272 125 -42.9026 126 -42.9026 127 -42.8190 128 -42.8190 129 -41.9855 130 -41.9855 131 -42.7256 132 -42.7256 133 -42.3310 134 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2.00000 41 -22.9348 2.00000 42 -22.9345 2.00000 43 -17.5089 2.00000 44 -17.5054 2.00000 45 -17.4445 2.00000 46 -17.4376 2.00000 47 -17.3814 2.00000 48 -17.3813 2.00000 49 -17.2867 2.00000 50 -17.2774 2.00000 51 -17.1932 2.00000 52 -17.1893 2.00000 53 -17.0182 2.00000 54 -17.0086 2.00000 55 -16.4244 2.00000 56 -16.4242 2.00000 57 -16.3445 2.00000 58 -16.3442 2.00000 59 -16.2637 2.00000 60 -16.2593 2.00000 61 -16.2136 2.00000 62 -16.2125 2.00000 63 -16.1746 2.00000 64 -16.1701 2.00000 65 -16.1629 2.00000 66 -16.1598 2.00000 67 -15.7570 2.00000 68 -15.7531 2.00000 69 -15.7466 2.00000 70 -15.7455 2.00000 71 -15.7079 2.00000 72 -15.7033 2.00000 73 -15.2285 2.00000 74 -15.2278 2.00000 75 -15.2009 2.00000 76 -15.2000 2.00000 77 -15.1682 2.00000 78 -15.1664 2.00000 79 -12.5253 2.00000 80 -12.5253 2.00000 81 -12.2112 2.00000 82 -12.1755 2.00000 83 -12.1268 2.00000 84 -12.1028 2.00000 85 -12.0870 2.00000 86 -12.0633 2.00000 87 -12.0539 2.00000 88 -12.0445 2.00000 89 -12.0151 2.00000 90 -12.0050 2.00000 91 -11.8697 2.00000 92 -11.7902 2.00000 93 -11.6909 2.00000 94 -11.6789 2.00000 95 -11.6578 2.00000 96 -11.6402 2.00000 97 -11.6352 2.00000 98 -11.6262 2.00000 99 -11.5395 2.00000 100 -11.5316 2.00000 101 -11.5270 2.00000 102 -11.5155 2.00000 103 -11.3659 2.00000 104 -11.3620 2.00000 105 -11.3449 2.00000 106 -11.3435 2.00000 107 -11.1634 2.00000 108 -11.1409 2.00000 109 -11.0543 2.00000 110 -10.9344 2.00000 111 -10.9009 2.00000 112 -10.7916 2.00000 113 -10.7430 2.00000 114 -10.7429 2.00000 115 -10.3073 2.00000 116 -10.2740 2.00000 117 -10.0633 2.00000 118 -10.0042 2.00000 119 -9.5035 2.00000 120 -9.4662 2.00000 121 -9.4332 2.00000 122 -9.4006 2.00000 123 -9.2918 2.00000 124 -9.2252 2.00000 125 -9.1214 2.00000 126 -9.1099 2.00000 127 -9.1047 2.00000 128 -9.0078 2.00000 129 -8.9532 2.00000 130 -8.9097 2.00000 131 -8.8822 2.00000 132 -8.8669 2.00000 133 -8.8356 2.00000 134 -8.8293 2.00000 135 -8.8141 2.00000 136 -8.7874 2.00000 137 -8.6142 2.00000 138 -8.5927 2.00000 139 -8.5446 2.00000 140 -8.4849 2.00000 141 -8.4150 2.00000 142 -8.3947 2.00000 143 -8.3073 2.00000 144 -8.2050 2.00000 145 -8.1575 2.00000 146 -8.1516 2.00000 147 -8.0550 2.00000 148 -8.0404 2.00000 149 -8.0113 2.00000 150 -7.9155 2.00000 151 -7.2366 2.00000 152 -7.2247 2.00000 153 -7.0969 2.00000 154 -7.0934 2.00000 155 -6.9562 2.00000 156 -6.9483 2.00000 157 -6.7880 2.00000 158 -6.7666 2.00000 159 -6.7295 2.00000 160 -6.7051 2.00000 161 -6.4979 2.00000 162 -6.4867 2.00000 163 -6.4071 2.00000 164 -6.3963 2.00000 165 -6.3677 2.00000 166 -6.3491 2.00000 167 -6.3024 2.00000 168 -6.2829 2.00000 169 -6.2204 2.00000 170 -6.1809 2.00000 171 -6.0889 2.00000 172 -6.0866 2.00000 173 -6.0044 2.00000 174 -5.9271 2.00000 175 -5.8830 2.00000 176 -5.8570 2.00000 177 -5.8559 2.00000 178 -5.8239 2.00000 179 -5.8108 2.00000 180 -5.7060 2.00000 181 -5.6914 2.00000 182 -5.6825 2.00000 183 -5.6653 2.00000 184 -5.6535 2.00000 185 -5.6466 2.00000 186 -5.6414 2.00000 187 -5.6138 2.00000 188 -5.6128 2.00000 189 -5.5813 2.00000 190 -5.5570 2.00000 191 -5.5441 2.00000 192 -5.5355 2.00000 193 -5.5236 2.00000 194 -5.5015 2.00000 195 -5.4890 2.00000 196 -5.4773 2.00000 197 -5.4648 2.00000 198 -5.4335 2.00000 199 -5.4234 2.00000 200 -5.4189 2.00000 201 -5.4140 2.00000 202 -5.3928 2.00000 203 -5.3918 2.00000 204 -5.3817 2.00000 205 -5.3678 2.00000 206 -5.3629 2.00000 207 -5.3606 2.00000 208 -5.3437 2.00000 209 -5.3139 2.00000 210 -5.3064 2.00000 211 -5.2790 2.00000 212 -5.2655 2.00000 213 -5.2630 2.00000 214 -5.2422 2.00000 215 -5.2127 2.00000 216 -5.2046 2.00000 217 -5.1864 2.00000 218 -5.1819 2.00000 219 -5.1644 2.00000 220 -5.1299 2.00000 221 -5.0176 2.00000 222 -4.9854 2.00000 223 -4.7804 2.00000 224 -4.7440 2.00000 225 -4.6302 2.00000 226 -4.6102 2.00000 227 -4.5625 2.00000 228 -4.5568 2.00000 229 -4.5043 2.00000 230 -4.4747 2.00000 231 -4.4534 2.00000 232 -4.4421 2.00000 233 -4.3922 2.00000 234 -4.3662 2.00000 235 -4.2909 2.00000 236 -4.2890 2.00000 237 -4.2462 2.00000 238 -4.2028 2.00000 239 -4.1929 2.00000 240 -4.1833 2.00000 241 -0.1063 0.00000 242 0.5492 0.00000 243 0.7146 0.00000 244 0.8446 0.00000 245 1.3082 0.00000 246 1.3853 0.00000 247 1.6016 0.00000 248 1.6464 0.00000 249 1.7250 0.00000 250 1.7966 0.00000 251 2.0358 0.00000 252 2.0849 0.00000 253 2.1632 0.00000 254 2.2475 0.00000 255 2.3225 0.00000 256 2.3262 0.00000 257 2.3749 0.00000 258 2.3923 0.00000 259 2.4029 0.00000 260 2.5533 0.00000 261 2.5664 0.00000 262 2.5822 0.00000 263 2.6460 0.00000 264 2.6478 0.00000 265 2.7238 0.00000 266 2.7410 0.00000 267 2.7967 0.00000 268 2.8705 0.00000 269 2.8739 0.00000 270 2.9694 0.00000 271 2.9798 0.00000 272 2.9878 0.00000 273 3.0384 0.00000 274 3.0746 0.00000 275 3.1368 0.00000 276 3.1574 0.00000 277 3.1786 0.00000 278 3.2125 0.00000 279 3.2237 0.00000 280 3.2439 0.00000 281 3.2926 0.00000 282 3.3268 0.00000 283 3.3484 0.00000 284 3.3614 0.00000 285 3.3803 0.00000 286 3.4044 0.00000 287 3.4239 0.00000 288 3.4570 0.00000 289 3.4637 0.00000 290 3.4981 0.00000 291 3.5502 0.00000 292 3.6299 0.00000 293 3.6615 0.00000 294 3.6965 0.00000 295 3.7022 0.00000 296 3.7382 0.00000 297 3.7647 0.00000 298 3.7911 0.00000 299 3.8307 0.00000 300 3.8359 0.00000 301 3.8485 0.00000 302 3.8835 0.00000 303 3.8872 0.00000 304 3.8921 0.00000 305 3.9657 0.00000 306 3.9901 0.00000 307 4.0222 0.00000 308 4.0686 0.00000 309 4.0759 0.00000 310 4.1088 0.00000 311 4.1221 0.00000 312 4.1503 0.00000 313 4.2062 0.00000 314 4.2533 0.00000 315 4.2893 0.00000 316 4.3109 0.00000 317 4.3239 0.00000 318 4.3344 0.00000 319 4.3600 0.00000 320 4.3794 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.8078 2.00000 2 -32.8078 2.00000 3 -32.2792 2.00000 4 -32.2792 2.00000 5 -31.7490 2.00000 6 -31.7490 2.00000 7 -24.7836 2.00000 8 -24.7830 2.00000 9 -24.4702 2.00000 10 -24.4369 2.00000 11 -24.4243 2.00000 12 -24.3809 2.00000 13 -24.3433 2.00000 14 -24.3422 2.00000 15 -24.1914 2.00000 16 -24.1807 2.00000 17 -24.0956 2.00000 18 -24.0948 2.00000 19 -23.9587 2.00000 20 -23.9515 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6.29982 6.38101 10.30973 0.006750 -0.008200 -0.000955 14.35932 3.16999 10.30973 0.006750 0.008200 -0.000955 8.77836 7.61033 5.77849 -0.000846 0.004437 0.001777 0.71886 1.94067 5.77849 -0.000846 -0.004437 0.001777 8.81400 6.86538 11.66814 0.001000 0.000724 -0.004145 0.75450 2.68562 11.66814 0.001000 -0.000724 -0.004145 6.62374 5.49642 6.23021 -0.001000 -0.001331 0.001696 14.68324 4.05458 6.23021 -0.001000 0.001331 0.001696 6.69884 9.05453 11.07509 -0.001871 -0.000515 0.000698 14.75834 0.49647 11.07509 -0.001871 0.000515 0.000698 9.48110 6.32157 8.54827 0.000276 0.006568 0.008118 1.42160 3.22943 8.54827 0.000276 -0.006568 0.008118 9.47698 7.91648 8.66907 0.003915 -0.003480 0.005724 1.41748 1.63452 8.66907 0.003915 0.003480 0.005724 6.59695 3.12631 8.51448 0.000939 0.007546 0.002605 14.65645 6.42469 8.51448 0.000939 -0.007546 0.002605 6.68787 1.56761 8.51594 -0.003427 -0.000803 -0.000455 14.74737 7.98339 8.51594 -0.003427 0.000803 -0.000455 11.59333 5.25019 6.56221 -0.004554 -0.002092 -0.009418 3.53383 4.30081 6.56221 -0.004554 0.002092 -0.009418 11.55331 8.99579 10.46760 0.003071 0.002842 -0.009769 3.49381 0.55521 10.46760 0.003071 -0.002842 -0.009769 4.03980 5.00864 7.87403 -0.000222 0.006096 0.001053 12.09930 4.54236 7.87403 -0.000222 -0.006096 0.001053 3.84368 9.23873 9.18222 -0.000199 0.002267 0.008732 11.90318 0.31227 9.18222 -0.000199 -0.002267 0.008732 11.80863 5.60243 10.82767 -0.001220 0.000821 0.000826 3.74913 3.94857 10.82767 -0.001220 -0.000821 0.000826 11.51032 8.97870 6.28940 -0.006991 -0.000885 0.000409 3.45082 0.57230 6.28940 -0.006991 0.000885 0.000409 5.05048 3.05097 10.79944 0.004654 -0.001252 0.002599 13.10998 6.50003 10.79944 0.004654 0.001252 0.002599 4.94699 0.56129 6.70588 0.001761 -0.004541 0.008391 13.00649 8.98971 6.70588 0.001761 0.004541 0.008391 0.42106 0.81134 13.49122 0.012210 -0.002641 -0.003553 8.48056 8.73966 13.49122 0.012210 0.002641 -0.003553 0.61024 3.72427 4.02526 0.005672 0.000870 0.005578 8.66974 5.82673 4.02526 0.005672 -0.000870 0.005578 7.37151 5.18894 3.49960 0.003432 0.004357 0.002211 15.43101 4.36206 3.49960 0.003432 -0.004357 0.002211 7.08328 9.29534 13.87284 -0.002653 0.000460 -0.002081 15.14278 0.25566 13.87284 -0.002653 -0.000460 -0.002081 12.37917 3.31459 4.52418 0.003052 0.007793 0.001901 4.31967 6.23641 4.52418 0.003052 -0.007793 0.001901 12.28837 1.27062 12.62700 0.000449 0.004321 -0.003862 4.22887 8.28038 12.62700 0.000449 -0.004321 -0.003862 4.18474 6.70275 12.58580 -0.004319 0.001957 -0.000286 12.24424 2.84825 12.58580 -0.004319 -0.001957 -0.000286 4.28679 7.78321 4.34242 0.001423 0.005869 0.001773 12.34629 1.76779 4.34242 0.001423 -0.005869 0.001773 5.82525 5.33412 13.65133 -0.009160 -0.002054 0.001923 13.88475 4.21688 13.65133 -0.009160 0.002054 0.001923 7.59819 8.99279 3.22960 0.010459 0.008909 0.004119 15.65769 0.55821 3.22960 0.010459 -0.008909 0.004119 6.76398 4.52170 12.72039 -0.001181 0.011793 0.004496 14.82348 5.02930 12.72039 -0.001181 -0.011793 0.004496 7.07650 0.44651 4.29564 0.004695 -0.004675 -0.000840 15.13600 9.10449 4.29564 0.004695 0.004675 -0.000840 5.47053 6.52754 9.80353 -0.000906 0.002599 -0.004969 13.53003 3.02346 9.80353 -0.000906 -0.002599 -0.004969 5.40789 8.00353 7.31045 -0.007988 0.003308 0.009636 13.46739 1.54747 7.31045 -0.007988 -0.003308 0.009636 6.85426 5.72696 9.82670 -0.005029 0.007804 0.002619 14.91376 3.82404 9.82670 -0.005029 -0.007804 0.002619 6.80210 8.80807 7.34067 0.004863 0.010935 0.011447 14.86160 0.74293 7.34067 0.004863 -0.010935 0.011447 9.32807 6.06552 11.94412 -0.002449 -0.001634 0.002878 1.26857 3.48548 11.94412 -0.002449 0.001634 0.002878 9.24615 8.41845 5.44696 -0.003694 0.001335 0.000502 1.18665 1.13255 5.44696 -0.003694 -0.001335 0.000502 9.20015 7.37789 6.64670 -0.000404 0.006139 -0.001908 1.14065 2.17311 6.64670 -0.000404 -0.006139 -0.001908 9.44145 7.62657 11.79544 -0.004706 -0.001091 -0.000115 1.38195 1.92443 11.79544 -0.004706 0.001091 -0.000115 7.11106 5.28296 7.06878 0.003392 -0.000903 0.003678 15.17056 4.26804 7.06878 0.003392 0.000903 0.003678 7.17135 9.14711 10.21846 0.000205 0.000876 -0.002584 15.23085 0.40389 10.21846 0.000205 -0.000876 -0.002584 6.61840 4.64667 5.72215 0.002932 0.005924 -0.000586 14.67790 4.90433 5.72215 0.002932 -0.005924 -0.000586 6.63311 0.42713 11.43922 0.000399 -0.002343 0.000861 14.69261 9.12387 11.43922 0.000399 0.002343 0.000861 ----------------------------------------------------------------------------------- total drift: 0.009521 0.000000 0.020784 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2941254390 eV energy without entropy= -648.2941254390 energy(sigma->0) = -648.29412544 d Force = 0.2419900E-03[ 0.179E-03, 0.305E-03] d Energy = 0.2577500E-03-0.158E-04 d Force =-0.3482000E+01[-0.348E+01,-0.348E+01] d Ewald =-0.3482001E+01 0.800E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000258 1 .order -0.000242 -0.000305 -0.000179 (g-gl).g = 0.786E-03 g.g = 0.911E-03 gl.gl = 0.820E-03 g(Force) = 0.911E-03 g(Stress)= 0.000E+00 ortho = 0.938E-04 gamma = 0.95834 trial = 0.30438 opt step = 0.74017 (harmonic = 0.74017) maximal distance =0.00231009 next E = -648.294238 (d E = -0.00037) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.5473957E-03 (-0.2062084E-01) number of electron 480.0000012 magnetization augmentation part 17.4935132 magnetization free energy = -0.640614543348E+03 energy without entropy= -0.640614543348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4747059E-03 (-0.5269985E-03) number of electron 480.0000012 magnetization augmentation part 17.4933753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8066 0.8066 free energy = -0.640615018053E+03 energy without entropy= -0.640615018053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1784346E-04 (-0.8378881E-05) number of electron 480.0000012 magnetization augmentation part 17.4933756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4481 1.0709 1.8253 free energy = -0.640615000210E+03 energy without entropy= -0.640615000210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5531056E-05 (-0.6909110E-05) number of electron 480.0000012 magnetization augmentation part 17.4933756 magnetization free energy = -0.640614994679E+03 energy without entropy= -0.640614994679E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0886 2 -40.0886 3 -39.5624 4 -39.5624 5 -39.0289 6 -39.0289 7 -43.0047 8 -43.0047 9 -43.6318 10 -43.6318 11 -42.7455 12 -42.7455 13 -97.6990 14 -97.6990 15 -97.7715 16 -97.7715 17 -96.5732 18 -96.5732 19 -97.5580 20 -97.5580 21 -96.8588 22 -96.8588 23 -97.4199 24 -97.4199 25 -96.6776 26 -96.6776 27 -97.8756 28 -97.8756 29 -97.8123 30 -97.8123 31 -79.7215 32 -79.7215 33 -79.1800 34 -79.1800 35 -79.1085 36 -79.1085 37 -78.8790 38 -78.8790 39 -79.6511 40 -79.6511 41 -78.4096 42 -78.4096 43 -79.7089 44 -79.7089 45 -79.1745 46 -79.1745 47 -79.5259 48 -79.5259 49 -78.7202 50 -78.7202 51 -80.1535 52 -80.1535 53 -78.8771 54 -78.8771 55 -79.7548 56 -79.7548 57 -78.8471 58 -78.8471 59 -79.4541 60 -79.4541 61 -78.6653 62 -78.6653 63 -79.3622 64 -79.3622 65 -78.6420 66 -78.6420 67 -42.8997 68 -42.8997 69 -43.0139 70 -43.0139 71 -42.7514 72 -42.7514 73 -42.7145 74 -42.7145 75 -42.5058 76 -42.5058 77 -42.0306 78 -42.0306 79 -42.6512 80 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2.00000 156 -6.9488 2.00000 157 -6.7883 2.00000 158 -6.7673 2.00000 159 -6.7295 2.00000 160 -6.7048 2.00000 161 -6.4979 2.00000 162 -6.4868 2.00000 163 -6.4071 2.00000 164 -6.3968 2.00000 165 -6.3683 2.00000 166 -6.3498 2.00000 167 -6.3016 2.00000 168 -6.2822 2.00000 169 -6.2200 2.00000 170 -6.1800 2.00000 171 -6.0889 2.00000 172 -6.0865 2.00000 173 -6.0042 2.00000 174 -5.9267 2.00000 175 -5.8826 2.00000 176 -5.8570 2.00000 177 -5.8555 2.00000 178 -5.8240 2.00000 179 -5.8103 2.00000 180 -5.7067 2.00000 181 -5.6917 2.00000 182 -5.6820 2.00000 183 -5.6651 2.00000 184 -5.6532 2.00000 185 -5.6465 2.00000 186 -5.6412 2.00000 187 -5.6139 2.00000 188 -5.6129 2.00000 189 -5.5813 2.00000 190 -5.5567 2.00000 191 -5.5431 2.00000 192 -5.5347 2.00000 193 -5.5231 2.00000 194 -5.5016 2.00000 195 -5.4889 2.00000 196 -5.4771 2.00000 197 -5.4645 2.00000 198 -5.4330 2.00000 199 -5.4231 2.00000 200 -5.4189 2.00000 201 -5.4139 2.00000 202 -5.3924 2.00000 203 -5.3920 2.00000 204 -5.3817 2.00000 205 -5.3679 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0.267E-03 -.469E-03 0.901E+01 -.690E+02 -.118E+03 -.964E+01 0.760E+02 0.121E+03 0.622E+00 -.699E+01 -.286E+01 0.693E-04 -.357E-03 -.866E-04 0.901E+01 0.690E+02 -.118E+03 -.964E+01 -.760E+02 0.121E+03 0.622E+00 0.699E+01 -.286E+01 0.693E-04 0.357E-03 -.866E-04 ----------------------------------------------------------------------------------------------- -.394E+02 0.168E-10 -.111E+03 0.258E-12 0.995E-13 0.301E-11 0.394E+02 0.000E+00 0.111E+03 0.204E-01 -.569E-11 -.561E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.09273 2.22838 4.04209 0.004111 -0.003066 -0.001783 12.15223 7.32262 4.04209 0.004111 0.003066 -0.001783 1.28509 6.99889 6.46894 0.003290 0.000761 0.001417 9.34459 2.55211 6.46894 0.003290 -0.000761 0.001417 1.41053 7.23227 10.73138 -0.000148 -0.001061 -0.000302 9.47003 2.31873 10.73138 -0.000148 0.001061 -0.000302 4.02022 2.36013 8.49516 -0.006326 -0.022884 0.019865 12.07972 7.19087 8.49516 -0.006326 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9.34938 8.46956 0.001729 0.005881 -0.009663 8.30914 0.20162 8.46956 0.001729 -0.005881 -0.009663 0.20370 4.97509 8.67278 -0.001088 0.002744 -0.005698 8.26320 4.57591 8.67278 -0.001088 -0.002744 -0.005698 1.89224 2.40124 8.26253 0.013808 -0.008792 -0.013202 9.95174 7.14976 8.26253 0.013808 0.008792 -0.013202 6.08557 2.31607 8.28728 0.005068 -0.003938 -0.001343 14.14507 7.23493 8.28728 0.005068 0.003938 -0.001343 3.94722 4.12737 7.44563 0.007069 0.008170 0.001486 12.00672 5.42363 7.44563 0.007069 -0.008170 0.001486 3.83299 0.60753 9.53123 0.001201 0.015357 0.000561 11.89249 8.94347 9.53123 0.001201 -0.015357 0.000561 4.14806 1.13961 6.70920 0.012884 -0.003683 -0.007842 12.20756 8.41139 6.70920 0.012884 0.003683 -0.007842 4.30236 3.37531 10.22463 0.003460 -0.000406 0.004337 12.36186 6.17569 10.22463 0.003460 0.000406 0.004337 7.77763 6.06620 3.67843 0.003353 0.003748 -0.013455 15.83713 3.48480 3.67843 0.003353 -0.003748 -0.013455 7.56060 8.46206 13.70626 -0.021262 -0.012045 0.005948 15.62010 1.08894 13.70626 -0.021262 0.012045 0.005948 4.91155 7.02491 4.41332 -0.002438 0.013687 -0.004406 12.97105 2.52609 4.41332 -0.002438 -0.013687 -0.004406 4.80096 7.47962 12.68042 0.007715 0.006990 0.000771 12.86046 2.07138 12.68042 0.007715 -0.006990 0.000771 7.00545 9.05831 3.99835 -0.008294 -0.006738 0.008873 15.06495 0.49269 3.99835 -0.008294 0.006738 0.008873 6.64018 5.42014 13.12639 0.004117 -0.008307 -0.013716 14.69968 4.13086 13.12639 0.004117 0.008307 -0.013716 6.07910 8.47849 6.73659 0.012205 -0.001533 0.009612 14.13860 1.07251 6.73659 0.012205 0.001533 0.009612 6.29990 6.38127 10.30902 0.013600 -0.009229 0.005064 14.35940 3.16973 10.30902 0.013600 0.009229 0.005064 8.77884 7.61089 5.77943 -0.009257 0.001302 -0.004405 0.71934 1.94011 5.77943 -0.009257 -0.001302 -0.004405 8.81389 6.86525 11.66796 -0.002417 0.005491 -0.004472 0.75439 2.68575 11.66796 -0.002417 -0.005491 -0.004472 6.62398 5.49668 6.23042 -0.000260 -0.001749 0.002439 14.68348 4.05432 6.23042 -0.000260 0.001749 0.002439 6.69835 9.05468 11.07443 -0.004518 -0.010569 0.007048 14.75785 0.49632 11.07443 -0.004518 0.010569 0.007048 9.48057 6.32216 8.54886 -0.008461 -0.008685 0.013715 1.42107 3.22884 8.54886 -0.008461 0.008685 0.013715 9.47672 7.91669 8.66983 -0.001282 0.003903 0.010987 1.41722 1.63431 8.66983 -0.001282 -0.003903 0.010987 6.59648 3.12667 8.51447 0.000826 0.004914 0.002229 14.65598 6.42433 8.51447 0.000826 -0.004914 0.002229 6.68735 1.56776 8.51610 -0.005722 0.004380 -0.001500 14.74685 7.98324 8.51610 -0.005722 -0.004380 -0.001500 11.59332 5.25037 6.56145 -0.005423 -0.003887 -0.009995 3.53382 4.30063 6.56145 -0.005423 0.003887 -0.009995 11.55339 8.99581 10.46720 0.002208 0.000964 -0.008888 3.49389 0.55519 10.46720 0.002208 -0.000964 -0.008888 4.03927 5.00882 7.87362 -0.001450 0.002849 -0.001275 12.09877 4.54218 7.87362 -0.001450 -0.002849 -0.001275 3.84347 9.23846 9.18241 0.000399 -0.003007 0.004348 11.90297 0.31254 9.18241 0.000399 0.003007 0.004348 11.80809 5.60228 10.82773 -0.002555 0.000457 0.001236 3.74859 3.94872 10.82773 -0.002555 -0.000457 0.001236 11.51041 8.97831 6.28893 -0.008887 -0.000403 -0.000168 3.45091 0.57269 6.28893 -0.008887 0.000403 -0.000168 5.05004 3.05102 10.79913 -0.004309 0.002621 -0.003775 13.10954 6.49998 10.79913 -0.004309 -0.002621 -0.003775 4.94691 0.56137 6.70614 -0.005118 0.000545 0.008382 13.00641 8.98963 6.70614 -0.005118 -0.000545 0.008382 0.42073 0.81121 13.49077 0.023506 -0.005858 -0.005628 8.48023 8.73979 13.49077 0.023506 0.005858 -0.005628 0.61104 3.72410 4.02550 0.004795 0.000948 0.006702 8.67054 5.82690 4.02550 0.004795 -0.000948 0.006702 7.37187 5.19003 3.49956 0.002573 0.002061 0.002939 15.43137 4.36097 3.49956 0.002573 -0.002061 0.002939 7.08313 9.29522 13.87237 -0.006152 0.007554 0.000099 15.14263 0.25578 13.87237 -0.006152 -0.007554 0.000099 12.38001 3.31422 4.52449 -0.002363 0.014210 0.002225 4.32051 6.23678 4.52449 -0.002363 -0.014210 0.002225 12.28820 1.27048 12.62659 -0.001342 0.002166 -0.003788 4.22870 8.28052 12.62659 -0.001342 -0.002166 -0.003788 4.18461 6.70308 12.58569 -0.010388 -0.005835 -0.001047 12.24411 2.84792 12.58569 -0.010388 0.005835 -0.001047 4.28760 7.78367 4.34317 0.001877 0.002963 0.001507 12.34710 1.76733 4.34317 0.001877 -0.002963 0.001507 5.82468 5.33405 13.65056 -0.008086 -0.002458 0.001395 13.88418 4.21695 13.65056 -0.008086 0.002458 0.001395 7.59955 8.99360 3.23083 0.009426 0.010666 0.005988 15.65905 0.55740 3.23083 0.009426 -0.010666 0.005988 6.76385 4.52174 12.71990 -0.001800 0.013278 0.005944 14.82335 5.02926 12.71990 -0.001800 -0.013278 0.005944 7.07657 0.44678 4.29686 0.006561 0.002785 0.000013 15.13607 9.10422 4.29686 0.006561 -0.002785 0.000013 5.47066 6.52753 9.80302 -0.008181 0.003435 -0.009463 13.53016 3.02347 9.80302 -0.008181 -0.003435 -0.009463 5.40778 8.00391 7.31095 -0.003360 0.007186 0.002154 13.46728 1.54709 7.31095 -0.003360 -0.007186 0.002154 6.85419 5.72678 9.82648 -0.004505 0.007104 0.001976 14.91369 3.82422 9.82648 -0.004505 -0.007104 0.001976 6.80214 8.80873 7.34126 -0.012100 0.004436 -0.005038 14.86164 0.74227 7.34126 -0.012100 -0.004436 -0.005038 9.32780 6.06559 11.94445 -0.000327 -0.004926 0.003869 1.26830 3.48541 11.94445 -0.000327 0.004926 0.003869 9.24611 8.41889 5.44736 0.000438 0.005395 -0.000327 1.18661 1.13211 5.44736 0.000438 -0.005395 -0.000327 9.20033 7.37925 6.64786 0.002131 0.004072 0.002428 1.14083 2.17175 6.64786 0.002131 -0.004072 0.002428 9.44123 7.62654 11.79535 -0.004758 -0.001692 -0.000195 1.38173 1.92446 11.79535 -0.004758 0.001692 -0.000195 7.11172 5.28297 7.06868 0.003162 -0.000089 0.004926 15.17122 4.26803 7.06868 0.003162 0.000089 0.004926 7.17108 9.14751 10.21818 0.004809 0.000615 -0.010639 15.23058 0.40349 10.21818 0.004809 -0.000615 -0.010639 6.61885 4.64699 5.72220 0.002452 0.007223 -0.001115 14.67835 4.90401 5.72220 0.002452 -0.007223 -0.001115 6.63311 0.42689 11.43892 -0.001341 0.007072 0.004765 14.69261 9.12411 11.43892 -0.001341 -0.007072 0.004765 ----------------------------------------------------------------------------------- total drift: 0.018817 0.000000 0.006652 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2943411956 eV energy without entropy= -648.2943411956 energy(sigma->0) = -648.29434120 d Force = 0.1536777E-03[ 0.506E-04, 0.257E-03] d Energy = 0.2157566E-03-0.621E-04 d Force =-0.4982037E+01[-0.498E+01,-0.498E+01] d Ewald =-0.4982036E+01-0.850E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.5213159E-04 (-0.8825152E-02) number of electron 480.0000011 magnetization augmentation part 17.4921724 magnetization free energy = -0.640614948078E+03 energy without entropy= -0.640614948078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2087886E-03 (-0.2346890E-03) number of electron 480.0000011 magnetization augmentation part 17.4920947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8248 0.8248 free energy = -0.640615156867E+03 energy without entropy= -0.640615156867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6726961E-05 (-0.3972901E-05) number of electron 480.0000011 magnetization augmentation part 17.4920947 magnetization free energy = -0.640615150140E+03 energy without entropy= -0.640615150140E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0890 2 -40.0890 3 -39.5624 4 -39.5624 5 -39.0287 6 -39.0287 7 -43.0047 8 -43.0047 9 -43.6315 10 -43.6315 11 -42.7453 12 -42.7453 13 -97.6999 14 -97.6999 15 -97.7720 16 -97.7720 17 -96.5737 18 -96.5737 19 -97.5589 20 -97.5589 21 -96.8587 22 -96.8587 23 -97.4201 24 -97.4201 25 -96.6768 26 -96.6768 27 -97.8754 28 -97.8754 29 -97.8121 30 -97.8121 31 -79.7211 32 -79.7211 33 -79.1802 34 -79.1802 35 -79.1046 36 -79.1046 37 -78.8822 38 -78.8822 39 -79.6516 40 -79.6516 41 -78.4097 42 -78.4097 43 -79.7095 44 -79.7095 45 -79.1727 46 -79.1727 47 -79.5265 48 -79.5265 49 -78.7201 50 -78.7201 51 -80.1535 52 -80.1535 53 -78.8762 54 -78.8762 55 -79.7547 56 -79.7547 57 -78.8469 58 -78.8469 59 -79.4517 60 -79.4517 61 -78.6654 62 -78.6654 63 -79.3615 64 -79.3615 65 -78.6425 66 -78.6425 67 -42.8958 68 -42.8958 69 -43.0136 70 -43.0136 71 -42.7491 72 -42.7491 73 -42.7160 74 -42.7160 75 -42.5018 76 -42.5018 77 -42.0339 78 -42.0339 79 -42.6506 80 -42.6506 81 -42.4876 82 -42.4876 83 -41.5502 84 -41.5502 85 -43.0561 86 -43.0561 87 -41.6504 88 -41.6504 89 -43.2084 90 -43.2084 91 -42.6238 92 -42.6238 93 -43.0952 94 -43.0952 95 -43.3161 96 -43.3161 97 -43.0435 98 -43.0435 99 -42.8128 100 -42.8128 101 -42.2076 102 -42.2076 103 -41.9568 104 -41.9568 105 -43.0455 106 -43.0455 107 -42.8011 108 -42.8011 109 -44.0358 110 -44.0358 111 -42.0641 112 -42.0641 113 -43.4696 114 -43.4696 115 -42.4203 116 -42.4203 117 -42.8183 118 -42.8183 119 -42.3983 120 -42.3983 121 -42.9435 122 -42.9435 123 -42.0256 124 -42.0256 125 -42.9044 126 -42.9044 127 -42.8180 128 -42.8180 129 -41.9857 130 -41.9857 131 -42.7235 132 -42.7235 133 -42.3312 134 -42.3312 135 -42.8258 136 -42.8258 137 -41.9238 138 -41.9238 E-fermi : -3.8345 XC(G=0): -3.6483 alpha+bet : -2.6498 Fermi energy: -3.8344921137 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8090 2.00000 2 -32.8090 2.00000 3 -32.2790 2.00000 4 -32.2790 2.00000 5 -31.7480 2.00000 6 -31.7480 2.00000 7 -24.7855 2.00000 8 -24.7849 2.00000 9 -24.4716 2.00000 10 -24.4363 2.00000 11 -24.4235 2.00000 12 -24.3801 2.00000 13 -24.3448 2.00000 14 -24.3421 2.00000 15 -24.1864 2.00000 16 -24.1772 2.00000 17 -24.0960 2.00000 18 -24.0946 2.00000 19 -23.9602 2.00000 20 -23.9507 2.00000 21 -23.9387 2.00000 22 -23.9280 2.00000 23 -23.8629 2.00000 24 -23.8629 2.00000 25 -23.8487 2.00000 26 -23.8472 2.00000 27 -23.7003 2.00000 28 -23.7002 2.00000 29 -23.5767 2.00000 30 -23.5764 2.00000 31 -23.4613 2.00000 32 -23.4612 2.00000 33 -23.4497 2.00000 34 -23.4496 2.00000 35 -23.2728 2.00000 36 -23.2723 2.00000 37 -23.2346 2.00000 38 -23.2320 2.00000 39 -23.1982 2.00000 40 -23.1959 2.00000 41 -22.9320 2.00000 42 -22.9318 2.00000 43 -17.5083 2.00000 44 -17.5048 2.00000 45 -17.4429 2.00000 46 -17.4359 2.00000 47 -17.3819 2.00000 48 -17.3818 2.00000 49 -17.2874 2.00000 50 -17.2780 2.00000 51 -17.1940 2.00000 52 -17.1901 2.00000 53 -17.0193 2.00000 54 -17.0097 2.00000 55 -16.4235 2.00000 56 -16.4233 2.00000 57 -16.3456 2.00000 58 -16.3453 2.00000 59 -16.2629 2.00000 60 -16.2584 2.00000 61 -16.2150 2.00000 62 -16.2139 2.00000 63 -16.1738 2.00000 64 -16.1693 2.00000 65 -16.1640 2.00000 66 -16.1609 2.00000 67 -15.7568 2.00000 68 -15.7530 2.00000 69 -15.7465 2.00000 70 -15.7454 2.00000 71 -15.7075 2.00000 72 -15.7030 2.00000 73 -15.2274 2.00000 74 -15.2268 2.00000 75 -15.2000 2.00000 76 -15.1990 2.00000 77 -15.1673 2.00000 78 -15.1655 2.00000 79 -12.5267 2.00000 80 -12.5267 2.00000 81 -12.2112 2.00000 82 -12.1739 2.00000 83 -12.1214 2.00000 84 -12.0995 2.00000 85 -12.0862 2.00000 86 -12.0622 2.00000 87 -12.0537 2.00000 88 -12.0453 2.00000 89 -12.0152 2.00000 90 -12.0049 2.00000 91 -11.8714 2.00000 92 -11.7923 2.00000 93 -11.6891 2.00000 94 -11.6776 2.00000 95 -11.6553 2.00000 96 -11.6388 2.00000 97 -11.6337 2.00000 98 -11.6231 2.00000 99 -11.5382 2.00000 100 -11.5321 2.00000 101 -11.5273 2.00000 102 -11.5148 2.00000 103 -11.3660 2.00000 104 -11.3616 2.00000 105 -11.3446 2.00000 106 -11.3439 2.00000 107 -11.1636 2.00000 108 -11.1408 2.00000 109 -11.0536 2.00000 110 -10.9339 2.00000 111 -10.9009 2.00000 112 -10.7914 2.00000 113 -10.7407 2.00000 114 -10.7406 2.00000 115 -10.3077 2.00000 116 -10.2743 2.00000 117 -10.0619 2.00000 118 -10.0029 2.00000 119 -9.5034 2.00000 120 -9.4661 2.00000 121 -9.4340 2.00000 122 -9.4014 2.00000 123 -9.2910 2.00000 124 -9.2243 2.00000 125 -9.1222 2.00000 126 -9.1094 2.00000 127 -9.1057 2.00000 128 -9.0077 2.00000 129 -8.9519 2.00000 130 -8.9096 2.00000 131 -8.8825 2.00000 132 -8.8666 2.00000 133 -8.8367 2.00000 134 -8.8298 2.00000 135 -8.8150 2.00000 136 -8.7869 2.00000 137 -8.6135 2.00000 138 -8.5925 2.00000 139 -8.5441 2.00000 140 -8.4856 2.00000 141 -8.4153 2.00000 142 -8.3938 2.00000 143 -8.3062 2.00000 144 -8.2049 2.00000 145 -8.1566 2.00000 146 -8.1508 2.00000 147 -8.0540 2.00000 148 -8.0399 2.00000 149 -8.0116 2.00000 150 -7.9157 2.00000 151 -7.2377 2.00000 152 -7.2260 2.00000 153 -7.0972 2.00000 154 -7.0936 2.00000 155 -6.9569 2.00000 156 -6.9488 2.00000 157 -6.7884 2.00000 158 -6.7674 2.00000 159 -6.7297 2.00000 160 -6.7053 2.00000 161 -6.4974 2.00000 162 -6.4866 2.00000 163 -6.4064 2.00000 164 -6.3963 2.00000 165 -6.3681 2.00000 166 -6.3493 2.00000 167 -6.3006 2.00000 168 -6.2816 2.00000 169 -6.2199 2.00000 170 -6.1794 2.00000 171 -6.0889 2.00000 172 -6.0864 2.00000 173 -6.0045 2.00000 174 -5.9262 2.00000 175 -5.8824 2.00000 176 -5.8576 2.00000 177 -5.8548 2.00000 178 -5.8240 2.00000 179 -5.8101 2.00000 180 -5.7067 2.00000 181 -5.6918 2.00000 182 -5.6820 2.00000 183 -5.6650 2.00000 184 -5.6531 2.00000 185 -5.6466 2.00000 186 -5.6413 2.00000 187 -5.6139 2.00000 188 -5.6131 2.00000 189 -5.5814 2.00000 190 -5.5568 2.00000 191 -5.5428 2.00000 192 -5.5341 2.00000 193 -5.5230 2.00000 194 -5.5016 2.00000 195 -5.4891 2.00000 196 -5.4772 2.00000 197 -5.4647 2.00000 198 -5.4329 2.00000 199 -5.4233 2.00000 200 -5.4192 2.00000 201 -5.4140 2.00000 202 -5.3924 2.00000 203 -5.3923 2.00000 204 -5.3821 2.00000 205 -5.3682 2.00000 206 -5.3631 2.00000 207 -5.3604 2.00000 208 -5.3444 2.00000 209 -5.3146 2.00000 210 -5.3063 2.00000 211 -5.2789 2.00000 212 -5.2658 2.00000 213 -5.2636 2.00000 214 -5.2428 2.00000 215 -5.2134 2.00000 216 -5.2053 2.00000 217 -5.1869 2.00000 218 -5.1828 2.00000 219 -5.1649 2.00000 220 -5.1307 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----------------------------------------------------------------------------------------------- -.394E+02 0.864E-10 -.111E+03 0.124E-12 -.142E-12 0.482E-11 0.395E+02 0.000E+00 0.111E+03 0.203E-02 -.101E-10 0.364E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.09364 2.22819 4.04147 0.003117 -0.002769 -0.001273 12.15314 7.32281 4.04147 0.003117 0.002769 -0.001273 1.28560 6.99862 6.46825 0.003850 0.001089 0.002446 9.34510 2.55238 6.46825 0.003850 -0.001089 0.002446 1.41037 7.23200 10.73143 0.000004 -0.001011 0.000024 9.46987 2.31900 10.73143 0.000004 0.001011 0.000024 4.01984 2.35970 8.49529 -0.004988 -0.015184 0.015977 12.07934 7.19130 8.49529 -0.004988 0.015184 0.015977 6.82121 7.26240 5.17584 0.004604 -0.002227 0.007210 14.88071 2.28860 5.17584 0.004604 0.002227 0.007210 6.79510 7.25255 12.10426 0.003735 -0.001484 -0.004327 14.85460 2.29845 12.10426 0.003735 0.001484 -0.004327 11.91848 2.37321 8.41849 -0.002673 0.005060 -0.006537 3.85898 7.17779 8.41849 -0.002673 -0.005060 -0.006537 2.47692 9.20845 4.58631 -0.000634 -0.005216 -0.004527 10.53642 0.34255 4.58631 -0.000634 0.005216 -0.004527 2.84772 5.05544 12.28770 0.001318 0.003456 -0.000013 10.90722 4.49556 12.28770 0.001318 -0.003456 -0.000013 2.67820 4.79094 4.68684 0.007631 -0.001061 -0.001029 10.73770 4.76006 4.68684 0.007631 0.001061 -0.001029 2.48469 0.18136 12.27680 -0.003856 0.000560 0.004078 10.54419 9.36964 12.27680 -0.003856 -0.000560 0.004078 6.98693 2.84798 4.40989 -0.002918 -0.003281 -0.004610 15.04643 6.70302 4.40989 -0.002918 0.003281 -0.004610 6.66236 2.45009 12.01694 0.000070 0.002790 -0.002703 14.72186 7.10091 12.01694 0.000070 -0.002790 -0.002703 0.24972 9.34904 8.46962 0.001614 0.005629 -0.009275 8.30922 0.20196 8.46962 0.001614 -0.005629 -0.009275 0.20389 4.97548 8.67270 -0.000664 0.002351 -0.005957 8.26339 4.57552 8.67270 -0.000664 -0.002351 -0.005957 1.89194 2.40092 8.26275 0.004317 -0.002046 -0.005835 9.95144 7.15008 8.26275 0.004317 0.002046 -0.005835 6.08536 2.31619 8.28722 0.000259 0.006184 -0.001392 14.14486 7.23481 8.28722 0.000259 -0.006184 -0.001392 3.94659 4.12757 7.44550 0.000173 0.002187 -0.007108 12.00609 5.42343 7.44550 0.000173 -0.002187 -0.007108 3.83271 0.60773 9.53086 0.000742 0.000293 -0.004559 11.89221 8.94327 9.53086 0.000742 -0.000293 -0.004559 4.14822 1.13983 6.70887 0.001508 -0.001028 -0.009154 12.20772 8.41117 6.70887 0.001508 0.001028 -0.009154 4.30182 3.37539 10.22457 0.001723 -0.000705 0.002952 12.36132 6.17561 10.22457 0.001723 0.000705 0.002952 7.77808 6.06671 3.67893 0.012903 0.004867 -0.008619 15.83758 3.48429 3.67893 0.012903 -0.004867 -0.008619 7.56020 8.46191 13.70624 0.008660 -0.000253 -0.001677 15.61970 1.08909 13.70624 0.008660 0.000253 -0.001677 4.91195 7.02533 4.41347 0.000521 -0.000238 -0.000668 12.97145 2.52567 4.41347 0.000521 0.000238 -0.000668 4.80094 7.47985 12.68012 0.001707 -0.002704 -0.000402 12.86044 2.07115 12.68012 0.001707 0.002704 -0.000402 7.00569 9.05859 3.99898 0.000568 -0.002727 0.000167 15.06519 0.49241 3.99898 0.000568 0.002727 0.000167 6.64015 5.41994 13.12601 -0.012345 0.008034 0.002331 14.69965 4.13106 13.12601 -0.012345 -0.008034 0.002331 6.07899 8.47907 6.73674 0.006125 -0.004282 0.015891 14.13849 1.07193 6.73674 0.006125 0.004282 0.015891 6.30021 6.38127 10.30865 -0.009374 0.004931 0.001168 14.35971 3.16973 10.30865 -0.009374 -0.004931 0.001168 8.77899 7.61129 5.77997 -0.005479 0.003335 0.000947 0.71949 1.93971 5.77997 -0.005479 -0.003335 0.000947 8.81377 6.86526 11.66776 -0.002022 -0.003280 -0.003216 0.75427 2.68574 11.66776 -0.002022 0.003280 -0.003216 6.62413 5.49683 6.23061 0.001656 0.002261 0.006516 14.68363 4.05417 6.23061 0.001656 -0.002261 0.006516 6.69794 9.05457 11.07412 0.000121 -0.003117 -0.002992 14.75744 0.49643 11.07412 0.000121 0.003117 -0.002992 9.48007 6.32240 8.54952 -0.002289 -0.001600 0.009103 1.42057 3.22860 8.54952 -0.002289 0.001600 0.009103 9.47653 7.91690 8.67054 0.000795 0.003034 0.008987 1.41703 1.63410 8.67054 0.000795 -0.003034 0.008987 6.59617 3.12700 8.51451 -0.001697 -0.001580 0.000737 14.65567 6.42400 8.51451 -0.001697 0.001580 0.000737 6.68689 1.56794 8.51617 -0.000966 0.001153 0.000093 14.74639 7.98306 8.51617 -0.000966 -0.001153 0.000093 11.59321 5.25041 6.56076 -0.001555 -0.003643 -0.000616 3.53371 4.30059 6.56076 -0.001555 0.003643 -0.000616 11.55349 8.99585 10.46677 -0.000105 -0.002057 -0.002088 3.49399 0.55515 10.46677 -0.000105 0.002057 -0.002088 4.03888 5.00900 7.87331 -0.001772 0.005661 -0.000795 12.09838 4.54200 7.87331 -0.001772 -0.005661 -0.000795 3.84334 9.23822 9.18262 0.001379 0.005400 0.003962 11.90284 0.31278 9.18262 0.001379 -0.005400 0.003962 11.80768 5.60219 10.82780 -0.002143 0.000971 0.001005 3.74818 3.94881 10.82780 -0.002143 -0.000971 0.001005 11.51031 8.97805 6.28861 -0.003309 -0.003499 0.002109 3.45081 0.57295 6.28861 -0.003309 0.003499 0.002109 5.04966 3.05111 10.79885 -0.004150 0.002838 -0.002924 13.10916 6.49989 10.79885 -0.004150 -0.002838 -0.002924 4.94675 0.56143 6.70647 0.000114 -0.003922 0.007000 13.00625 8.98957 6.70647 0.000114 0.003922 0.007000 0.42095 0.81102 13.49037 -0.005045 0.003491 0.001059 8.48045 8.73998 13.49037 -0.005045 -0.003491 0.001059 0.61166 3.72401 4.02578 -0.002927 -0.001146 0.004343 8.67116 5.82699 4.02578 -0.002927 0.001146 0.004343 7.37216 5.19080 3.49959 0.001202 -0.000788 0.002385 15.43166 4.36020 3.49959 0.001202 0.000788 0.002385 7.08291 9.29528 13.87206 -0.006016 0.006192 0.000118 15.14241 0.25572 13.87206 -0.006016 -0.006192 0.000118 12.38053 3.31423 4.52474 0.003017 0.003498 0.000321 4.32103 6.23677 4.52474 0.003017 -0.003498 0.000321 12.28806 1.27042 12.62625 -0.002340 -0.001325 -0.003616 4.22856 8.28058 12.62625 -0.002340 0.001325 -0.003616 4.18432 6.70319 12.58559 -0.004547 -0.000278 -0.000215 12.24382 2.84781 12.58559 -0.004547 0.000278 -0.000215 4.28817 7.78404 4.34371 -0.003553 0.006371 0.000535 12.34767 1.76696 4.34371 -0.003553 -0.006371 0.000535 5.82414 5.33395 13.65007 0.006038 -0.001502 -0.007144 13.88364 4.21705 13.65007 0.006038 0.001502 -0.007144 7.60063 8.99434 3.23176 0.002298 0.009770 0.014100 15.66013 0.55666 3.23176 0.002298 -0.009770 0.014100 6.76373 4.52202 12.71968 0.000721 -0.004117 -0.001912 14.82323 5.02898 12.71968 0.000721 0.004117 -0.001912 7.07674 0.44702 4.29767 0.005622 0.002447 0.000807 15.13624 9.10398 4.29767 0.005622 -0.002447 0.000807 5.47059 6.52760 9.80251 0.005517 0.000934 -0.001044 13.53009 3.02340 9.80251 0.005517 -0.000934 -0.001044 5.40765 8.00431 7.31132 0.001619 0.010270 -0.003619 13.46715 1.54669 7.31132 0.001619 -0.010270 -0.003619 6.85406 5.72679 9.82637 0.004679 -0.003557 -0.005461 14.91356 3.82421 9.82637 0.004679 0.003557 -0.005461 6.80193 8.80926 7.34157 -0.011308 0.004689 -0.005812 14.86143 0.74174 7.34157 -0.011308 -0.004689 -0.005812 9.32761 6.06554 11.94474 -0.003251 0.000321 0.001736 1.26811 3.48546 11.94474 -0.003251 -0.000321 0.001736 9.24608 8.41930 5.44763 0.000742 0.004690 -0.000315 1.18658 1.13170 5.44763 0.000742 -0.004690 -0.000315 9.20049 7.38024 6.64868 0.000806 0.003459 0.000384 1.14099 2.17076 6.64868 0.000806 -0.003459 0.000384 9.44099 7.62649 11.79528 -0.001656 0.001381 0.000339 1.38149 1.92451 11.79528 -0.001656 -0.001381 0.000339 7.11222 5.28298 7.06870 0.001830 0.000409 0.003451 15.17172 4.26802 7.06870 0.001830 -0.000409 0.003451 7.17099 9.14778 10.21780 0.000175 -0.001594 -0.001642 15.23049 0.40322 10.21780 0.000175 0.001594 -0.001642 6.61919 4.64733 5.72222 0.002066 0.003748 -0.003382 14.67869 4.90367 5.72222 0.002066 -0.003748 -0.003382 6.63308 0.42686 11.43880 -0.001966 0.003613 0.004176 14.69258 9.12414 11.43880 -0.001966 -0.003613 0.004176 ----------------------------------------------------------------------------------- total drift: 0.015740 0.000000 0.002837 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2946468884 eV energy without entropy= -648.2946468884 energy(sigma->0) = -648.29464689 d Force = 0.2806736E-03[ 0.188E-03, 0.373E-03] d Energy = 0.3056927E-03-0.250E-04 d Force =-0.2517449E+01[-0.252E+01,-0.252E+01] d Ewald =-0.2517450E+01 0.591E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000306 1 .order -0.000281 -0.000373 -0.000188 (g-gl).g = 0.677E-03 g.g = 0.868E-03 gl.gl = 0.911E-03 g(Force) = 0.868E-03 g(Stress)= 0.000E+00 ortho = 0.116E-03 gamma = 0.74344 trial = 0.39153 opt step = 0.78807 (harmonic = 0.78807) maximal distance =0.00218117 next E = -648.294717 (d E = -0.00038) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2710627E-03 (-0.8839931E-02) number of electron 480.0000011 magnetization augmentation part 17.4908807 magnetization free energy = -0.640614885804E+03 energy without entropy= -0.640614885804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1970176E-03 (-0.2221985E-03) number of electron 480.0000011 magnetization augmentation part 17.4908632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8254 0.8254 free energy = -0.640615082822E+03 energy without entropy= -0.640615082822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6134287E-05 (-0.4026497E-05) number of electron 480.0000011 magnetization augmentation part 17.4908632 magnetization free energy = -0.640615076688E+03 energy without entropy= -0.640615076688E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0894 2 -40.0894 3 -39.5625 4 -39.5625 5 -39.0287 6 -39.0287 7 -43.0047 8 -43.0047 9 -43.6310 10 -43.6310 11 -42.7452 12 -42.7452 13 -97.7012 14 -97.7012 15 -97.7723 16 -97.7723 17 -96.5744 18 -96.5744 19 -97.5596 20 -97.5596 21 -96.8590 22 -96.8590 23 -97.4201 24 -97.4201 25 -96.6764 26 -96.6764 27 -97.8752 28 -97.8752 29 -97.8117 30 -97.8117 31 -79.7214 32 -79.7214 33 -79.1796 34 -79.1796 35 -79.1021 36 -79.1021 37 -78.8853 38 -78.8853 39 -79.6512 40 -79.6512 41 -78.4095 42 -78.4095 43 -79.7097 44 -79.7097 45 -79.1713 46 -79.1713 47 -79.5254 48 -79.5254 49 -78.7206 50 -78.7206 51 -80.1541 52 -80.1541 53 -78.8764 54 -78.8764 55 -79.7546 56 -79.7546 57 -78.8474 58 -78.8474 59 -79.4513 60 -79.4513 61 -78.6653 62 -78.6653 63 -79.3606 64 -79.3606 65 -78.6427 66 -78.6427 67 -42.8925 68 -42.8925 69 -43.0129 70 -43.0129 71 -42.7467 72 -42.7467 73 -42.7177 74 -42.7177 75 -42.4971 76 -42.4971 77 -42.0384 78 -42.0384 79 -42.6496 80 -42.6496 81 -42.4875 82 -42.4875 83 -41.5501 84 -41.5501 85 -43.0543 86 -43.0543 87 -41.6502 88 -41.6502 89 -43.2099 90 -43.2099 91 -42.6138 92 -42.6138 93 -43.0935 94 -43.0935 95 -43.3175 96 -43.3175 97 -43.0417 98 -43.0417 99 -42.8089 100 -42.8089 101 -42.2090 102 -42.2090 103 -41.9548 104 -41.9548 105 -43.0470 106 -43.0470 107 -42.7967 108 -42.7967 109 -44.0330 110 -44.0330 111 -42.0699 112 -42.0699 113 -43.4704 114 -43.4704 115 -42.4158 116 -42.4158 117 -42.8161 118 -42.8161 119 -42.4034 120 -42.4034 121 -42.9434 122 -42.9434 123 -42.0240 124 -42.0240 125 -42.9042 126 -42.9042 127 -42.8159 128 -42.8159 129 -41.9870 130 -41.9870 131 -42.7221 132 -42.7221 133 -42.3283 134 -42.3283 135 -42.8260 136 -42.8260 137 -41.9226 138 -41.9226 E-fermi : -3.8354 XC(G=0): -3.6501 alpha+bet : -2.6498 Fermi energy: -3.8353808234 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8093 2.00000 2 -32.8093 2.00000 3 -32.2790 2.00000 4 -32.2790 2.00000 5 -31.7480 2.00000 6 -31.7480 2.00000 7 -24.7852 2.00000 8 -24.7846 2.00000 9 -24.4711 2.00000 10 -24.4358 2.00000 11 -24.4230 2.00000 12 -24.3798 2.00000 13 -24.3443 2.00000 14 -24.3414 2.00000 15 -24.1856 2.00000 16 -24.1764 2.00000 17 -24.0945 2.00000 18 -24.0932 2.00000 19 -23.9594 2.00000 20 -23.9500 2.00000 21 -23.9377 2.00000 22 -23.9272 2.00000 23 -23.8586 2.00000 24 -23.8586 2.00000 25 -23.8477 2.00000 26 -23.8463 2.00000 27 -23.6971 2.00000 28 -23.6970 2.00000 29 -23.5770 2.00000 30 -23.5766 2.00000 31 -23.4635 2.00000 32 -23.4633 2.00000 33 -23.4511 2.00000 34 -23.4510 2.00000 35 -23.2724 2.00000 36 -23.2720 2.00000 37 -23.2340 2.00000 38 -23.2315 2.00000 39 -23.1979 2.00000 40 -23.1955 2.00000 41 -22.9318 2.00000 42 -22.9315 2.00000 43 -17.5081 2.00000 44 -17.5046 2.00000 45 -17.4426 2.00000 46 -17.4356 2.00000 47 -17.3822 2.00000 48 -17.3821 2.00000 49 -17.2886 2.00000 50 -17.2790 2.00000 51 -17.1946 2.00000 52 -17.1907 2.00000 53 -17.0197 2.00000 54 -17.0101 2.00000 55 -16.4236 2.00000 56 -16.4235 2.00000 57 -16.3459 2.00000 58 -16.3456 2.00000 59 -16.2626 2.00000 60 -16.2581 2.00000 61 -16.2155 2.00000 62 -16.2144 2.00000 63 -16.1743 2.00000 64 -16.1697 2.00000 65 -16.1643 2.00000 66 -16.1612 2.00000 67 -15.7568 2.00000 68 -15.7531 2.00000 69 -15.7466 2.00000 70 -15.7454 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----------------------------------------------------------------------------------------------- -.396E+02 0.259E-10 -.111E+03 0.355E-13 -.114E-12 0.227E-11 0.396E+02 0.000E+00 0.111E+03 0.728E-02 0.780E-11 0.538E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.09457 2.22799 4.04083 0.002682 -0.003398 -0.000637 12.15407 7.32301 4.04083 0.002682 0.003398 -0.000637 1.28611 6.99835 6.46755 0.004856 0.001029 0.003744 9.34561 2.55265 6.46755 0.004856 -0.001029 0.003744 1.41021 7.23174 10.73149 0.000044 -0.001050 0.000040 9.46971 2.31926 10.73149 0.000044 0.001050 0.000040 4.01946 2.35925 8.49543 -0.003691 -0.007005 0.011611 12.07896 7.19175 8.49543 -0.003691 0.007005 0.011611 6.82170 7.26281 5.17623 0.002633 -0.003551 0.007724 14.88120 2.28819 5.17623 0.002633 0.003551 0.007724 6.79482 7.25272 12.10383 0.005476 -0.003069 -0.002798 14.85432 2.29828 12.10383 0.005476 0.003069 -0.002798 11.91844 2.37343 8.41867 -0.002294 0.003077 -0.006026 3.85894 7.17757 8.41867 -0.002294 -0.003077 -0.006026 2.47714 9.20849 4.58600 -0.000706 -0.004664 -0.005004 10.53664 0.34251 4.58600 -0.000706 0.004664 -0.005004 2.84775 5.05535 12.28806 0.001629 0.003954 0.000400 10.90725 4.49565 12.28806 0.001629 -0.003954 0.000400 2.67909 4.79096 4.68610 0.007937 -0.000907 -0.000909 10.73859 4.76004 4.68610 0.007937 0.000907 -0.000909 2.48431 0.18136 12.27682 -0.003783 0.000213 0.003824 10.54381 9.36964 12.27682 -0.003783 -0.000213 0.003824 6.98739 2.84851 4.41018 -0.003215 -0.003116 -0.005088 15.04689 6.70249 4.41018 -0.003215 0.003116 -0.005088 6.66198 2.45016 12.01653 0.000750 0.001501 -0.002716 14.72148 7.10084 12.01653 0.000750 -0.001501 -0.002716 0.24980 9.34870 8.46968 0.001250 0.005954 -0.009081 8.30930 0.20230 8.46968 0.001250 -0.005954 -0.009081 0.20409 4.97589 8.67263 0.000584 0.001562 -0.006330 8.26359 4.57511 8.67263 0.000584 -0.001562 -0.006330 1.89163 2.40060 8.26297 -0.005156 0.004938 0.001139 9.95113 7.15040 8.26297 -0.005156 -0.004938 0.001139 6.08515 2.31631 8.28716 -0.003001 0.015764 -0.001226 14.14465 7.23469 8.28716 -0.003001 -0.015764 -0.001226 3.94595 4.12778 7.44536 -0.002918 -0.003626 -0.015416 12.00545 5.42322 7.44536 -0.002918 0.003626 -0.015416 3.83242 0.60794 9.53048 0.002182 -0.015391 -0.007992 11.89192 8.94306 9.53048 0.002182 0.015391 -0.007992 4.14838 1.14005 6.70853 -0.010713 0.001155 -0.010150 12.20788 8.41095 6.70853 -0.010713 -0.001155 -0.010150 4.30126 3.37546 10.22451 0.001766 -0.001111 0.001979 12.36076 6.17554 10.22451 0.001766 0.001111 0.001979 7.77854 6.06723 3.67944 0.021680 0.005893 -0.006140 15.83804 3.48377 3.67944 0.021680 -0.005893 -0.006140 7.55981 8.46175 13.70621 0.038063 0.010806 -0.009093 15.61931 1.08925 13.70621 0.038063 -0.010806 -0.009093 4.91235 7.02576 4.41362 0.001268 -0.016432 0.001893 12.97185 2.52524 4.41362 0.001268 0.016432 0.001893 4.80091 7.48009 12.67981 -0.004324 -0.013519 -0.000886 12.86041 2.07091 12.67981 -0.004324 0.013519 -0.000886 7.00593 9.05888 3.99962 0.009377 -0.000792 -0.011168 15.06543 0.49212 3.99962 0.009377 0.000792 -0.011168 6.64012 5.41974 13.12562 -0.030203 0.026499 0.020359 14.69962 4.13126 13.12562 -0.030203 -0.026499 0.020359 6.07888 8.47966 6.73689 0.000650 -0.008857 0.022096 14.13838 1.07134 6.73689 0.000650 0.008857 0.022096 6.30052 6.38126 10.30827 -0.034664 0.018170 -0.000548 14.36002 3.16974 10.30827 -0.034664 -0.018170 -0.000548 8.77914 7.61169 5.78053 -0.002976 0.004128 0.003954 0.71964 1.93931 5.78053 -0.002976 -0.004128 0.003954 8.81365 6.86528 11.66756 -0.001658 -0.012129 -0.001520 0.75415 2.68572 11.66756 -0.001658 0.012129 -0.001520 6.62429 5.49697 6.23081 0.002948 0.005786 0.010158 14.68379 4.05403 6.23081 0.002948 -0.005786 0.010158 6.69752 9.05446 11.07381 0.005239 0.004005 -0.012098 14.75702 0.49654 11.07381 0.005239 -0.004005 -0.012098 9.47955 6.32263 8.55018 0.004292 0.005966 0.004265 1.42005 3.22837 8.55018 0.004292 -0.005966 0.004265 9.47633 7.91711 8.67126 0.002822 0.002185 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13.64958 0.020756 -0.000299 -0.016625 13.88309 4.21714 13.64958 0.020756 0.000299 -0.016625 7.60173 8.99509 3.23270 -0.005064 0.009129 0.023042 15.66123 0.55591 3.23270 -0.005064 -0.009129 0.023042 6.76360 4.52230 12.71946 0.003297 -0.022069 -0.010191 14.82310 5.02870 12.71946 0.003297 0.022069 -0.010191 7.07692 0.44726 4.29849 0.004699 0.002157 0.001655 15.13642 9.10374 4.29849 0.004699 -0.002157 0.001655 5.47052 6.52766 9.80198 0.019734 -0.001630 0.007638 13.53002 3.02334 9.80198 0.019734 0.001630 0.007638 5.40751 8.00470 7.31169 0.006886 0.013591 -0.009703 13.46701 1.54630 7.31169 0.006886 -0.013591 -0.009703 6.85393 5.72681 9.82625 0.014141 -0.014591 -0.013130 14.91343 3.82419 9.82625 0.014141 0.014591 -0.013130 6.80172 8.80980 7.34187 -0.010570 0.005012 -0.006537 14.86122 0.74120 7.34187 -0.010570 -0.005012 -0.006537 9.32742 6.06550 11.94504 -0.006476 0.005718 -0.000407 1.26792 3.48550 11.94504 -0.006476 -0.005718 -0.000407 9.24606 8.41970 5.44789 0.000576 0.003620 -0.000370 1.18656 1.13130 5.44789 0.000576 -0.003620 -0.000370 9.20065 7.38124 6.64951 -0.000968 0.002869 -0.002138 1.14115 2.16976 6.64951 -0.000968 -0.002869 -0.002138 9.44075 7.62643 11.79522 0.001244 0.004535 0.000753 1.38125 1.92457 11.79522 0.001244 -0.004535 0.000753 7.11273 5.28299 7.06873 0.000439 0.000934 0.001928 15.17223 4.26801 7.06873 0.000439 -0.000934 0.001928 7.17090 9.14806 10.21740 -0.004609 -0.003766 0.007326 15.23040 0.40294 10.21740 -0.004609 0.003766 0.007326 6.61954 4.64768 5.72224 0.001615 0.000461 -0.005396 14.67904 4.90332 5.72224 0.001615 -0.000461 -0.005396 6.63305 0.42684 11.43869 -0.002698 0.000097 0.003540 14.69255 9.12416 11.43869 -0.002698 -0.000097 0.003540 ----------------------------------------------------------------------------------- total drift: 0.020414 0.000000 0.005213 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2947263877 eV energy without entropy= -648.2947263877 energy(sigma->0) = -648.29472639 d Force = 0.7616207E-04[-0.380E-04, 0.190E-03] d Energy = 0.7949932E-04-0.334E-05 d Force =-0.2548450E+01[-0.255E+01,-0.255E+01] d Ewald =-0.2548450E+01 0.901E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4183907E-04 (-0.2324354E-02) number of electron 480.0000011 magnetization augmentation part 17.4907121 magnetization free energy = -0.640615040983E+03 energy without entropy= -0.640615040983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4817546E-04 (-0.5392641E-04) number of electron 480.0000011 magnetization augmentation part 17.4906902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8670 0.8670 free energy = -0.640615089158E+03 energy without entropy= -0.640615089158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.6230293E-06 (-0.8440634E-06) number of electron 480.0000011 magnetization augmentation part 17.4906902 magnetization free energy = -0.640615088535E+03 energy without entropy= -0.640615088535E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0895 2 -40.0895 3 -39.5626 4 -39.5626 5 -39.0289 6 -39.0289 7 -43.0050 8 -43.0050 9 -43.6308 10 -43.6308 11 -42.7454 12 -42.7454 13 -97.7017 14 -97.7017 15 -97.7725 16 -97.7725 17 -96.5747 18 -96.5747 19 -97.5596 20 -97.5596 21 -96.8596 22 -96.8596 23 -97.4203 24 -97.4203 25 -96.6767 26 -96.6767 27 -97.8753 28 -97.8753 29 -97.8115 30 -97.8115 31 -79.7216 32 -79.7216 33 -79.1794 34 -79.1794 35 -79.1008 36 -79.1008 37 -78.8875 38 -78.8875 39 -79.6512 40 -79.6512 41 -78.4096 42 -78.4096 43 -79.7099 44 -79.7099 45 -79.1709 46 -79.1709 47 -79.5247 48 -79.5247 49 -78.7211 50 -78.7211 51 -80.1544 52 -80.1544 53 -78.8765 54 -78.8765 55 -79.7553 56 -79.7553 57 -78.8478 58 -78.8478 59 -79.4513 60 -79.4513 61 -78.6657 62 -78.6657 63 -79.3602 64 -79.3602 65 -78.6431 66 -78.6431 67 -42.8917 68 -42.8917 69 -43.0122 70 -43.0122 71 -42.7468 72 -42.7468 73 -42.7177 74 -42.7177 75 -42.4954 76 -42.4954 77 -42.0410 78 -42.0410 79 -42.6478 80 -42.6478 81 -42.4902 82 -42.4902 83 -41.5500 84 -41.5500 85 -43.0546 86 -43.0546 87 -41.6511 88 -41.6511 89 -43.2096 90 -43.2096 91 -42.6139 92 -42.6139 93 -43.0938 94 -43.0938 95 -43.3179 96 -43.3179 97 -43.0399 98 -43.0399 99 -42.8084 100 -42.8084 101 -42.2090 102 -42.2090 103 -41.9551 104 -41.9551 105 -43.0458 106 -43.0458 107 -42.7985 108 -42.7985 109 -44.0343 110 -44.0343 111 -42.0692 112 -42.0692 113 -43.4702 114 -43.4702 115 -42.4170 116 -42.4170 117 -42.8173 118 -42.8173 119 -42.4025 120 -42.4025 121 -42.9448 122 -42.9448 123 -42.0246 124 -42.0246 125 -42.9039 126 -42.9039 127 -42.8148 128 -42.8148 129 -41.9871 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-.381E+01 -.612E+00 0.696E+01 0.205E-03 0.451E-04 0.218E-03 -.337E+02 0.788E+01 0.714E+01 0.375E+02 -.851E+01 -.141E+02 -.381E+01 0.612E+00 0.696E+01 0.205E-03 -.451E-04 0.218E-03 0.425E+01 0.664E+02 0.112E+03 -.441E+01 -.731E+02 -.116E+03 0.152E+00 0.666E+01 0.406E+01 -.254E-04 0.224E-03 -.119E-03 0.425E+01 -.664E+02 0.112E+03 -.441E+01 0.731E+02 -.116E+03 0.152E+00 -.666E+01 0.406E+01 -.254E-04 -.224E-03 -.119E-03 0.893E+01 -.689E+02 -.118E+03 -.955E+01 0.759E+02 0.121E+03 0.613E+00 -.698E+01 -.286E+01 0.129E-03 -.261E-03 0.131E-03 0.893E+01 0.689E+02 -.118E+03 -.955E+01 -.759E+02 0.121E+03 0.613E+00 0.698E+01 -.286E+01 0.129E-03 0.261E-03 0.131E-03 ----------------------------------------------------------------------------------------------- -.396E+02 -.486E-10 -.111E+03 -.130E-12 0.000E+00 -.297E-11 0.397E+02 0.000E+00 0.111E+03 0.125E-01 0.203E-10 0.583E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.09506 2.22788 4.04051 0.002516 -0.004013 -0.000878 12.15456 7.32312 4.04051 0.002516 0.004013 -0.000878 1.28640 6.99821 6.46720 0.005311 0.001000 0.003725 9.34590 2.55279 6.46720 0.005311 -0.001000 0.003725 1.41013 7.23160 10.73152 0.000186 -0.001036 0.000018 9.46963 2.31940 10.73152 0.000186 0.001036 0.000018 4.01925 2.35899 8.49555 -0.003363 -0.002376 0.008664 12.07875 7.19201 8.49555 -0.003363 0.002376 0.008664 6.82196 7.26301 5.17647 0.001617 -0.004259 0.007738 14.88146 2.28799 5.17647 0.001617 0.004259 0.007738 6.79470 7.25279 12.10360 0.005948 -0.003774 -0.001729 14.85420 2.29821 12.10360 0.005948 0.003774 -0.001729 11.91841 2.37356 8.41874 -0.002170 0.002291 -0.005849 3.85891 7.17744 8.41874 -0.002170 -0.002291 -0.005849 2.47725 9.20848 4.58581 -0.000730 -0.004373 -0.005173 10.53675 0.34252 4.58581 -0.000730 0.004373 -0.005173 2.84777 5.05533 12.28824 0.001404 0.004512 0.000558 10.90727 4.49567 12.28824 0.001404 -0.004512 0.000558 2.67958 4.79097 4.68572 0.007994 -0.000992 -0.000990 10.73908 4.76003 4.68572 0.007994 0.000992 -0.000990 2.48410 0.18136 12.27684 -0.003351 0.000043 0.003247 10.54360 9.36964 12.27684 -0.003351 -0.000043 0.003247 6.98762 2.84876 4.41031 -0.003143 -0.003301 -0.005491 15.04712 6.70224 4.41031 -0.003143 0.003301 -0.005491 6.66179 2.45020 12.01631 0.001078 0.001017 -0.002537 14.72129 7.10080 12.01631 0.001078 -0.001017 -0.002537 0.24985 9.34855 8.46968 0.001126 0.005632 -0.008786 8.30935 0.20245 8.46968 0.001126 -0.005632 -0.008786 0.20419 4.97610 8.67257 0.001397 0.001822 -0.005652 8.26369 4.57490 8.67257 0.001397 -0.001822 -0.005652 1.89145 2.40046 8.26309 -0.008782 0.006484 0.004309 9.95095 7.15054 8.26309 -0.008782 -0.006484 0.004309 6.08503 2.31644 8.28712 -0.004962 0.015008 -0.001211 14.14453 7.23456 8.28712 -0.004962 -0.015008 -0.001211 3.94561 4.12787 7.44522 -0.002702 -0.003962 -0.014696 12.00511 5.42313 7.44522 -0.002702 0.003962 -0.014696 3.83228 0.60798 9.53025 0.001988 -0.017543 -0.006053 11.89178 8.94302 9.53025 0.001988 0.017543 -0.006053 4.14841 1.14017 6.70831 -0.011770 0.002291 -0.009136 12.20791 8.41083 6.70831 -0.011770 -0.002291 -0.009136 4.30099 3.37550 10.22449 0.000836 -0.001251 0.000846 12.36049 6.17550 10.22449 0.000836 0.001251 0.000846 7.77887 6.06752 3.67967 0.020540 0.004736 -0.006963 15.83837 3.48348 3.67967 0.020540 -0.004736 -0.006963 7.55977 8.46172 13.70616 0.037523 0.015279 -0.009443 15.61927 1.08928 13.70616 0.037523 -0.015279 -0.009443 4.91257 7.02590 4.41371 0.001053 -0.017770 0.002543 12.97207 2.52510 4.41371 0.001053 0.017770 0.002543 4.80088 7.48015 12.67965 -0.007157 -0.014140 -0.001494 12.86038 2.07085 12.67965 -0.007157 0.014140 -0.001494 7.00610 9.05902 3.99990 0.010299 0.001960 -0.010478 15.06560 0.49198 3.99990 0.010299 -0.001960 -0.010478 6.63998 5.41975 13.12552 -0.027736 0.027787 0.018561 14.69948 4.13125 13.12552 -0.027736 -0.027787 0.018561 6.07883 8.47992 6.73706 -0.002062 -0.009645 0.020176 14.13833 1.07108 6.73706 -0.002062 0.009645 0.020176 6.30053 6.38134 10.30807 -0.033445 0.016941 -0.001210 14.36003 3.16966 10.30807 -0.033445 -0.016941 -0.001210 8.77921 7.61192 5.78083 -0.001373 0.005789 0.004610 0.71971 1.93908 5.78083 -0.001373 -0.005789 0.004610 8.81358 6.86523 11.66745 -0.001690 -0.012406 -0.001205 0.75408 2.68577 11.66745 -0.001690 0.012406 -0.001205 6.62438 5.49707 6.23095 0.002888 0.005968 0.009595 14.68388 4.05393 6.23095 0.002888 -0.005968 0.009595 6.69732 9.05443 11.07359 0.005691 0.007418 -0.012324 14.75682 0.49657 11.07359 0.005691 -0.007418 -0.012324 9.47930 6.32278 8.55053 0.006574 0.008275 0.002408 1.41980 3.22822 8.55053 0.006574 -0.008275 0.002408 9.47624 7.91723 8.67167 0.004025 0.001186 0.005547 1.41674 1.63377 8.67167 0.004025 -0.001186 0.005547 6.59569 3.12747 8.51457 -0.003610 -0.007926 -0.000602 14.65519 6.42353 8.51457 -0.003610 0.007926 -0.000602 6.68620 1.56820 8.51630 0.004603 -0.001494 0.001853 14.74570 7.98280 8.51630 0.004603 0.001494 0.001853 11.59305 5.25046 6.55973 0.003308 -0.003576 0.010891 3.53355 4.30054 6.55973 0.003308 0.003576 0.010891 11.55363 8.99588 10.46613 -0.003238 -0.006163 0.006517 3.49413 0.55512 10.46613 -0.003238 0.006163 0.006517 4.03828 5.00931 7.87285 -0.002835 0.006004 -0.001853 12.09778 4.54169 7.87285 -0.002835 -0.006004 -0.001853 3.84314 9.23792 9.18295 0.002658 0.012464 0.001447 11.90264 0.31308 9.18295 0.002658 -0.012464 0.001447 11.80704 5.60206 10.82790 -0.001714 0.001645 0.000636 3.74754 3.94894 10.82790 -0.001714 -0.001645 0.000636 11.51015 8.97761 6.28815 0.003104 -0.006281 0.003991 3.45065 0.57339 6.28815 0.003104 0.006281 0.003991 5.04906 3.05125 10.79842 -0.003361 0.002928 -0.000995 13.10856 6.49975 10.79842 -0.003361 -0.002928 -0.000995 4.94654 0.56149 6.70700 0.005929 -0.009243 0.004799 13.00604 8.98951 6.70700 0.005929 0.009243 0.004799 0.42114 0.81078 13.48978 -0.036988 0.013527 0.008427 8.48064 8.74022 13.48978 -0.036988 -0.013527 0.008427 0.61258 3.72385 4.02622 -0.009688 -0.003235 0.002135 8.67208 5.82715 4.02622 -0.009688 0.003235 0.002135 7.37260 5.19197 3.49964 0.000720 -0.002197 0.002448 15.43210 4.35903 3.49964 0.000720 0.002197 0.002448 7.08255 9.29539 13.87158 -0.003577 0.000564 -0.000629 15.14205 0.25561 13.87158 -0.003577 -0.000564 -0.000629 12.38136 3.31422 4.52511 0.008836 -0.009771 -0.002126 4.32186 6.23678 4.52511 0.008836 0.009771 -0.002126 12.28783 1.27031 12.62572 -0.002450 -0.004406 -0.003192 4.22833 8.28069 12.62572 -0.002450 0.004406 -0.003192 4.18389 6.70339 12.58545 0.002814 0.006247 0.000713 12.24339 2.84761 12.58545 0.002814 -0.006247 0.000713 4.28900 7.78464 4.34453 -0.009583 0.008851 -0.000489 12.34850 1.76636 4.34453 -0.009583 -0.008851 -0.000489 5.82341 5.33381 13.64925 0.017882 -0.000495 -0.014871 13.88291 4.21719 13.64925 0.017882 0.000495 -0.014871 7.60227 8.99551 3.23329 -0.003964 0.008319 0.021862 15.66177 0.55549 3.23329 -0.003964 -0.008319 0.021862 6.76355 4.52234 12.71930 0.003255 -0.022091 -0.010137 14.82305 5.02866 12.71930 0.003255 0.022091 -0.010137 7.07703 0.44739 4.29892 0.004118 0.001143 0.002124 15.13653 9.10361 4.29892 0.004118 -0.001143 0.002124 5.47057 6.52768 9.80175 0.018919 -0.001516 0.007247 13.53007 3.02332 9.80175 0.018919 0.001516 0.007247 5.40747 8.00497 7.31184 0.006770 0.013210 -0.009737 13.46697 1.54603 7.31184 0.006770 -0.013210 -0.009737 6.85392 5.72675 9.82614 0.013540 -0.013693 -0.012409 14.91342 3.82425 9.82614 0.013540 0.013693 -0.012409 6.80157 8.81009 7.34200 -0.008024 0.006073 -0.004518 14.86107 0.74091 7.34200 -0.008024 -0.006073 -0.004518 9.32730 6.06550 11.94519 -0.006645 0.006134 -0.000664 1.26780 3.48550 11.94519 -0.006645 -0.006134 -0.000664 9.24606 8.41993 5.44803 0.000191 0.002731 -0.000123 1.18656 1.13107 5.44803 0.000191 -0.002731 -0.000123 9.20073 7.38176 6.64993 -0.001586 0.002530 -0.002726 1.14123 2.16924 6.64993 -0.001586 -0.002530 -0.002726 9.44063 7.62642 11.79519 0.001313 0.004551 0.000758 1.38113 1.92458 11.79519 0.001313 -0.004551 0.000758 7.11299 5.28300 7.06875 0.000373 0.000888 0.002130 15.17249 4.26800 7.06875 0.000373 -0.000888 0.002130 7.17083 9.14819 10.21723 -0.005230 -0.004217 0.008370 15.23033 0.40281 10.21723 -0.005230 0.004217 0.008370 6.61973 4.64787 5.72222 0.001514 0.000618 -0.005135 14.67923 4.90313 5.72222 0.001514 -0.000618 -0.005135 6.63303 0.42682 11.43864 -0.002911 -0.002096 0.002613 14.69253 9.12418 11.43864 -0.002911 0.002096 0.002613 ----------------------------------------------------------------------------------- total drift: 0.021606 -0.000000 0.003309 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2948440203 eV energy without entropy= -648.2948440203 energy(sigma->0) = -648.29484402 d Force = 0.1156171E-03[ 0.109E-03, 0.123E-03] d Energy = 0.1176326E-03-0.202E-05 d Force =-0.1382415E+01[-0.138E+01,-0.138E+01] d Ewald =-0.1382415E+01 0.402E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000118 1 .order -0.000116 -0.000123 -0.000109 (g-gl).g = 0.194E-02 g.g = 0.156E-02 gl.gl = 0.868E-03 g(Force) = 0.156E-02 g(Stress)= 0.000E+00 ortho =-0.958E-04 gamma = 2.23806 trial = 0.09105 opt step = 0.36419 (harmonic = 0.78600) maximal distance =0.00234267 next E = -648.295256 (d E = -0.00053) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.5584736E-03 (-0.2152321E-01) number of electron 480.0000010 magnetization augmentation part 17.4899701 magnetization free energy = -0.640614530685E+03 energy without entropy= -0.640614530685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4970277E-03 (-0.5432903E-03) number of electron 480.0000010 magnetization augmentation part 17.4898463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8018 0.8018 free energy = -0.640615027712E+03 energy without entropy= -0.640615027712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1592154E-04 (-0.8969430E-05) number of electron 480.0000010 magnetization augmentation part 17.4899533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5243 1.0366 2.0120 free energy = -0.640615011791E+03 energy without entropy= -0.640615011791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.3038789E-05 (-0.8685454E-05) number of electron 480.0000010 magnetization augmentation part 17.4899533 magnetization free energy = -0.640615008752E+03 energy without entropy= -0.640615008752E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9406 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XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 301.53075 301.53075 301.53075 Ewald 95742.66533 96619.17122************ -0.00000 -0.00000 168.47873 Hartree103241.25057103428.23776-96155.62427 0.00000 -0.00000 104.57385 E(xc) -2037.94817 -2033.35166 -2041.57397 0.00000 -0.00000 0.58294 Local ************************196836.34714 -0.00000 0.00000 -265.15082 n-local 79.93934 82.97450 77.13655 0.00000 -0.00000 -0.47548 augment -43.36052 -55.94901 -34.24463 -0.00000 0.00000 -0.28963 Kinetic 8298.49226 8088.50047 8464.20602 -0.00000 0.00000 -8.32460 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.57661 -8.83171 -8.16348 -0.00000 0.00000 0.14575 ------------------------------------------------------------------------------------- Total -10.32232 -13.54862 -2.41373 0.00000 0.00000 -0.45924 in kB -4.13169 -5.42307 -0.96614 0.00000 0.00000 -0.18382 external pressure = -3.51 kB Pullay stress = 0.00 kB VOLUME and 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0.271E-03 -.281E-04 0.888E+01 -.689E+02 -.118E+03 -.950E+01 0.759E+02 0.121E+03 0.609E+00 -.698E+01 -.286E+01 -.110E-03 -.289E-03 -.319E-03 0.888E+01 0.689E+02 -.118E+03 -.950E+01 -.759E+02 0.121E+03 0.609E+00 0.698E+01 -.286E+01 -.110E-03 0.289E-03 -.319E-03 ----------------------------------------------------------------------------------------------- -.398E+02 0.126E-10 -.112E+03 0.286E-12 0.568E-13 -.421E-11 0.399E+02 0.000E+00 0.112E+03 0.209E-01 -.389E-11 0.171E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.09652 2.22753 4.03952 0.001530 -0.004077 -0.000834 12.15602 7.32347 4.03952 0.001530 0.004077 -0.000834 1.28725 6.99781 6.46617 0.006469 0.000020 0.003914 9.34675 2.55319 6.46617 0.006469 -0.000020 0.003914 1.40988 7.23117 10.73161 0.000625 0.000003 -0.000211 9.46938 2.31983 10.73161 0.000625 -0.000003 -0.000211 4.01861 2.35822 8.49591 -0.001216 0.011966 -0.000685 12.07811 7.19278 8.49591 -0.001216 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8.81099 7.34239 -0.000331 0.009077 0.001347 14.86061 0.74001 7.34239 -0.000331 -0.009077 0.001347 9.32692 6.06550 11.94564 -0.007043 0.007152 -0.001681 1.26742 3.48550 11.94564 -0.007043 -0.007152 -0.001681 9.24603 8.42060 5.44844 -0.000967 -0.000207 0.000123 1.18653 1.13040 5.44844 -0.000967 0.000207 0.000123 9.20097 7.38334 6.65118 -0.003917 0.001153 -0.005113 1.14147 2.16766 6.65118 -0.003917 -0.001153 -0.005113 9.44027 7.62640 11.79510 0.001262 0.003895 0.000604 1.38077 1.92460 11.79510 0.001262 -0.003895 0.000604 7.11378 5.28303 7.06881 -0.000167 0.000821 0.002392 15.17328 4.26797 7.06881 -0.000167 -0.000821 0.002392 7.17063 9.14857 10.21672 -0.006746 -0.005635 0.011279 15.23013 0.40243 10.21672 -0.006746 0.005635 0.011279 6.62029 4.64842 5.72218 0.000977 0.001331 -0.004409 14.67979 4.90258 5.72218 0.000977 -0.001331 -0.004409 6.63295 0.42678 11.43851 -0.003337 -0.009041 -0.000253 14.69245 9.12422 11.43851 -0.003337 0.009041 -0.000253 ----------------------------------------------------------------------------------- total drift: 0.038332 0.000000 0.016910 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2950831252 eV energy without entropy= -648.2950831252 energy(sigma->0) = -648.29508313 d Force = 0.2031187E-03[ 0.807E-04, 0.326E-03] d Energy = 0.2391049E-03-0.360E-04 d Force =-0.4144007E+01[-0.414E+01,-0.415E+01] d Ewald =-0.4144007E+01 0.299E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7459347E-04 (-0.7618329E-03) number of electron 480.0000011 magnetization augmentation part 17.4910183 magnetization free energy = -0.640615086384E+03 energy without entropy= -0.640615086384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1666150E-04 (-0.2174305E-04) number of electron 480.0000011 magnetization augmentation part 17.4909251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9311 0.9311 free energy = -0.640615103046E+03 energy without entropy= -0.640615103046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.1306900E-05 (-0.4944511E-06) number of electron 480.0000011 magnetization augmentation part 17.4909251 magnetization free energy = -0.640615101739E+03 energy without entropy= -0.640615101739E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -40.0893 2 -40.0893 3 -39.5625 4 -39.5625 5 -39.0296 6 -39.0296 7 -43.0066 8 -43.0066 9 -43.6306 10 -43.6306 11 -42.7467 12 -42.7467 13 -97.7019 14 -97.7019 15 -97.7728 16 -97.7728 17 -96.5755 18 -96.5755 19 -97.5584 20 -97.5584 21 -96.8613 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----------------------------------------------------------------------------------------------- -.398E+02 0.724E-10 -.112E+03 -.112E-12 -.142E-13 0.145E-11 0.398E+02 0.000E+00 0.112E+03 0.280E-01 -.674E-11 0.753E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.09665 2.22748 4.03944 0.001445 -0.004212 -0.001048 12.15615 7.32352 4.03944 0.001445 0.004212 -0.001048 1.28736 6.99777 6.46611 0.006515 -0.000176 0.003925 9.34686 2.55323 6.46611 0.006515 0.000176 0.003925 1.40986 7.23114 10.73161 0.000827 -0.000006 -0.000330 9.46936 2.31986 10.73161 0.000827 0.000006 -0.000330 4.01855 2.35824 8.49594 -0.001479 0.011740 -0.001167 12.07805 7.19276 8.49594 -0.001479 -0.011740 -0.001167 6.82281 7.26360 5.17728 -0.001849 -0.005916 0.007206 14.88231 2.28740 5.17728 -0.001849 0.005916 0.007206 6.79437 7.25299 12.10285 0.006246 -0.005415 0.001027 14.85387 2.29801 12.10285 0.006246 0.005415 0.001027 11.91831 2.37396 8.41891 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0.006059 -0.000785 0.002204 1.41650 1.63340 8.67298 0.006059 0.000785 0.002204 6.59510 3.12787 8.51462 -0.000576 -0.004887 0.000283 14.65460 6.42313 8.51462 -0.000576 0.004887 0.000283 6.68553 1.56847 8.51646 0.003317 0.004070 0.000707 14.74503 7.98253 8.51646 0.003317 -0.004070 0.000707 11.59293 5.25045 6.55879 0.002353 -0.004975 0.009625 3.53343 4.30055 6.55879 0.002353 0.004975 0.009625 11.55373 8.99580 10.46555 -0.004278 -0.008691 0.008928 3.49423 0.55520 10.46555 -0.004278 0.008691 0.008928 4.03757 5.00972 7.87229 -0.004532 -0.001050 -0.006197 12.09707 4.54128 7.87229 -0.004532 0.001050 -0.006197 3.84298 9.23777 9.18331 0.003610 0.001076 -0.006895 11.90248 0.31323 9.18331 0.003610 -0.001076 -0.006895 11.80631 5.60194 10.82802 -0.001187 0.002347 0.000106 3.74681 3.94906 10.82802 -0.001187 -0.002347 0.000106 11.51004 8.97704 6.28769 0.001806 -0.002601 0.001320 3.45054 0.57396 6.28769 0.001806 0.002601 0.001320 5.04836 3.05145 10.79794 -0.000600 0.002240 0.002227 13.10786 6.49955 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5.82285 5.33364 13.64813 -0.001198 -0.001553 -0.002751 13.88235 4.21736 13.64813 -0.001198 0.001553 -0.002751 7.60402 8.99693 3.23531 0.004707 0.004700 0.010081 15.66352 0.55407 3.23531 0.004707 -0.004700 0.010081 6.76341 4.52235 12.71871 0.001414 -0.008003 -0.003702 14.82291 5.02865 12.71871 0.001414 0.008003 -0.003702 7.07741 0.44780 4.30033 0.002295 -0.000594 0.003040 15.13691 9.10320 4.30033 0.002295 0.000594 0.003040 5.47084 6.52776 9.80103 0.004699 0.000932 -0.000843 13.53034 3.02324 9.80103 0.004699 -0.000932 -0.000843 5.40738 8.00590 7.31227 0.000460 0.007058 -0.004027 13.46688 1.54510 7.31227 0.000460 -0.007058 -0.004027 6.85397 5.72649 9.82570 0.004387 -0.002498 -0.004339 14.91347 3.82451 9.82570 0.004387 0.002498 -0.004339 6.80107 8.81112 7.34243 -0.001134 0.008381 0.001275 14.86057 0.73988 7.34243 -0.001134 -0.008381 0.001275 9.32684 6.06555 11.94567 -0.004404 0.002971 -0.000276 1.26734 3.48545 11.94567 -0.004404 -0.002971 -0.000276 9.24602 8.42066 5.44847 0.000030 0.001071 0.000047 1.18652 1.13034 5.44847 0.000030 -0.001071 0.000047 9.20096 7.38348 6.65125 -0.002802 0.000744 -0.002931 1.14146 2.16752 6.65125 -0.002802 -0.000744 -0.002931 9.44025 7.62642 11.79509 -0.000896 0.001119 0.000192 1.38075 1.92458 11.79509 -0.000896 -0.001119 0.000192 7.11384 5.28304 7.06883 0.000536 0.000531 0.003478 15.17334 4.26796 7.06883 0.000536 -0.000531 0.003478 7.17056 9.14856 10.21676 -0.002996 -0.004134 0.004562 15.23006 0.40244 10.21676 -0.002996 0.004134 0.004562 6.62034 4.64847 5.72214 0.001044 0.003451 -0.002788 14.67984 4.90253 5.72214 0.001044 -0.003451 -0.002788 6.63292 0.42671 11.43850 -0.003195 -0.004683 0.000534 14.69242 9.12429 11.43850 -0.003195 0.004683 0.000534 ----------------------------------------------------------------------------------- total drift: 0.025392 0.000000 0.004977 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2952698244 eV energy without entropy= -648.2952698244 energy(sigma->0) = -648.29526982 d Force = 0.1822094E-03[ 0.131E-03, 0.233E-03] d Energy = 0.1866992E-03-0.449E-05 d Force =-0.6162940E+00[-0.616E+00,-0.616E+00] d Ewald =-0.6162940E+00-0.410E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000187 1 .order -0.000182 -0.000233 -0.000131 (g-gl).g = 0.241E-03 g.g = 0.156E-02 gl.gl = 0.156E-02 g(Force) = 0.156E-02 g(Stress)= 0.000E+00 ortho = 0.295E-03 gamma = 0.15422 trial = 0.14568 opt step = 0.33235 (harmonic = 0.33235) maximal distance =0.00060617 next E = -648.295349 (d E = -0.00027) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.7200667E-04 (-0.1217233E-02) number of electron 480.0000011 magnetization augmentation part 17.4921772 magnetization free energy = -0.640615031039E+03 energy without entropy= -0.640615031039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2427825E-04 (-0.3192301E-04) number of electron 480.0000011 magnetization augmentation part 17.4921023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8635 0.8635 free energy = -0.640615055317E+03 energy without entropy= -0.640615055317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.3108693E-05 (-0.7283260E-06) number of electron 480.0000011 magnetization augmentation part 17.4921023 magnetization free energy = -0.640615052209E+03 energy without entropy= -0.640615052209E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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 -39.5624 4 -39.5624 5 -39.0299 6 -39.0299 7 -43.0072 8 -43.0072 9 -43.6310 10 -43.6310 11 -42.7476 12 -42.7476 13 -97.7012 14 -97.7012 15 -97.7728 16 -97.7728 17 -96.5753 18 -96.5753 19 -97.5575 20 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10.79791 -0.000441 -0.002135 0.002097 4.94643 0.56130 6.70774 -0.008013 -0.000901 0.001707 13.00593 8.98970 6.70774 -0.008013 0.000901 0.001707 0.42033 0.81087 13.48931 0.011489 -0.004008 -0.001499 8.47983 8.74013 13.48931 0.011489 0.004008 -0.001499 0.61345 3.72357 4.02681 0.002333 -0.000248 0.006244 8.67295 5.82743 4.02681 0.002333 0.000248 0.006244 7.37318 5.19336 3.49978 0.003819 0.002393 0.003290 15.43268 4.35764 3.49978 0.003819 -0.002393 0.003290 7.08212 9.29539 13.87095 0.001687 -0.002383 -0.000911 15.14162 0.25561 13.87095 0.001687 0.002383 -0.000911 12.38261 3.31388 4.52549 -0.002358 0.000676 -0.001360 4.32311 6.23712 4.52549 -0.002358 -0.000676 -0.001360 12.28752 1.27008 12.62499 0.002168 0.001994 -0.002252 4.22802 8.28092 12.62499 0.002168 -0.001994 -0.002252 4.18350 6.70381 12.58531 -0.004406 -0.005206 -0.000621 12.24300 2.84719 12.58531 -0.004406 0.005206 -0.000621 4.28976 7.78553 4.34550 0.000910 -0.009772 0.000335 12.34926 1.76547 4.34550 0.000910 0.009772 0.000335 5.82287 5.33361 13.64794 -0.012960 -0.002006 0.004839 13.88237 4.21739 13.64794 -0.012960 0.002006 0.004839 7.60418 8.99711 3.23565 0.011890 0.003924 0.000817 15.66368 0.55389 3.23565 0.011890 -0.003924 0.000817 6.76342 4.52217 12.71858 -0.000878 0.009578 0.004158 14.82292 5.02883 12.71858 -0.000878 -0.009578 0.004158 7.07746 0.44782 4.30049 0.002439 0.001773 0.003564 15.13696 9.10318 4.30049 0.002439 -0.001773 0.003564 5.47099 6.52776 9.80100 -0.008923 0.003235 -0.008961 13.53049 3.02324 9.80100 -0.008923 -0.003235 -0.008961 5.40741 8.00609 7.31223 -0.006354 0.001547 0.002852 13.46691 1.54491 7.31223 -0.006354 -0.001547 0.002852 6.85407 5.72638 9.82558 -0.004026 0.007441 0.002602 14.91357 3.82462 9.82558 -0.004026 -0.007441 0.002602 6.80101 8.81130 7.34248 -0.002144 0.007526 0.001064 14.86051 0.73970 7.34248 -0.002144 -0.007526 0.001064 9.32674 6.06562 11.94570 -0.000895 -0.002623 0.001562 1.26724 3.48538 11.94570 -0.000895 0.002623 0.001562 9.24601 8.42073 5.44852 0.000988 0.002172 -0.000414 1.18651 1.13027 5.44852 0.000988 -0.002172 -0.000414 9.20095 7.38365 6.65134 -0.001726 0.000086 -0.000692 1.14145 2.16735 6.65134 -0.001726 -0.000086 -0.000692 9.44023 7.62645 11.79509 -0.003587 -0.002374 -0.000348 1.38073 1.92455 11.79509 -0.003587 0.002374 -0.000348 7.11392 5.28305 7.06886 0.001309 0.000147 0.004728 15.17342 4.26795 7.06886 0.001309 -0.000147 0.004728 7.17048 9.14855 10.21681 0.001946 -0.002173 -0.004369 15.22998 0.40245 10.21681 0.001946 0.002173 -0.004369 6.62041 4.64854 5.72210 0.001032 0.006296 -0.000805 14.67991 4.90246 5.72210 0.001032 -0.006296 -0.000805 6.63288 0.42663 11.43848 -0.003019 0.001111 0.001511 14.69238 9.12437 11.43848 -0.003019 -0.001111 0.001511 ----------------------------------------------------------------------------------- total drift: 0.024244 0.000000 0.008366 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -648.2953403621 eV energy without entropy= -648.2953403621 energy(sigma->0) = -648.29534036 d Force = 0.7427474E-04[-0.194E-04, 0.168E-03] d Energy = 0.7053766E-04 0.374E-05 d Force =-0.7902858E+00[-0.791E+00,-0.790E+00] d Ewald =-0.7902871E+00 0.128E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 6.017 0.217 8.282 2 2.047 6.017 0.217 8.282 3 2.040 6.013 0.198 8.252 4 2.040 6.013 0.198 8.252 5 2.046 6.017 0.207 8.270 6 2.046 6.017 0.207 8.270 7 0.260 0.398 0.260 0.919 8 0.260 0.398 0.260 0.919 9 0.255 0.381 0.242 0.878 10 0.255 0.381 0.242 0.878 11 0.254 0.383 0.247 0.884 12 0.254 0.383 0.247 0.884 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 2.843 0.002 4.163 18 1.318 2.843 0.002 4.163 19 1.317 2.846 0.002 4.165 20 1.317 2.846 0.002 4.165 21 1.318 2.841 0.002 4.161 22 1.318 2.841 0.002 4.161 23 1.317 2.840 0.001 4.158 24 1.317 2.840 0.001 4.158 25 1.317 2.843 0.002 4.163 26 1.317 2.843 0.002 4.163 27 1.318 2.853 0.003 4.174 28 1.318 2.853 0.003 4.174 29 1.318 2.852 0.003 4.173 30 1.318 2.852 0.003 4.173 31 1.239 2.971 0.012 4.222 32 1.239 2.971 0.012 4.222 33 1.236 2.981 0.012 4.229 34 1.236 2.981 0.012 4.229 35 1.233 2.985 0.012 4.229 36 1.233 2.985 0.012 4.229 37 1.233 2.985 0.011 4.230 38 1.233 2.985 0.011 4.230 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 2.965 0.013 4.217 44 1.239 2.965 0.013 4.217 45 1.240 2.963 0.014 4.216 46 1.240 2.963 0.014 4.216 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 4.219 52 1.236 2.970 0.013 4.219 53 1.236 2.973 0.013 4.221 54 1.236 2.973 0.013 4.221 55 1.239 2.966 0.011 4.216 56 1.239 2.966 0.011 4.216 57 1.232 2.988 0.012 4.233 58 1.232 2.988 0.012 4.233 59 1.234 2.983 0.011 4.228 60 1.234 2.983 0.011 4.228 61 1.235 2.974 0.012 4.220 62 1.235 2.974 0.012 4.220 63 1.235 2.978 0.012 4.225 64 1.235 2.978 0.012 4.225 65 1.236 2.979 0.012 4.227 66 1.236 2.979 0.012 4.227 67 0.145 0.006 0.000 0.151 68 0.145 0.006 0.000 0.151 69 0.148 0.006 0.000 0.154 70 0.148 0.006 0.000 0.154 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 0.149 0.006 0.000 0.156 80 0.149 0.006 0.000 0.156 81 0.150 0.006 0.000 0.156 82 0.150 0.006 0.000 0.156 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 0.154 86 0.148 0.006 0.000 0.154 87 0.145 0.006 0.000 0.151 88 0.145 0.006 0.000 0.151 89 0.150 0.006 0.000 0.156 90 0.150 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 0.152 0.006 0.000 0.158 96 0.152 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 0.153 100 0.146 0.006 0.000 0.153 101 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 0.149 0.006 0.000 0.156 106 0.149 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 0.147 0.006 0.000 0.154 114 0.147 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 0.148 0.006 0.000 0.154 126 0.148 0.006 0.000 0.154 127 0.146 0.006 0.000 0.152 128 0.146 0.006 0.000 0.152 129 0.146 0.006 0.000 0.153 130 0.146 0.006 0.000 0.153 131 0.146 0.006 0.000 0.153 132 0.146 0.006 0.000 0.153 133 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 0.146 0.006 0.000 0.152 138 0.146 0.006 0.000 0.152 -------------------------------------------------- tot 92.67 197.21 3.24 293.12 total amount of memory used by VASP MPI-rank0 322642. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 44003. kBytes fftplans : 33369. kBytes grid : 159941. kBytes one-center: 1119. kBytes wavefun : 54210. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 21680.576 User time (sec): 20127.339 System time (sec): 1553.237 Elapsed time (sec): 21741.942 Maximum memory used (kb): 562348. Average memory used (kb): N/A Minor page faults: 15515713 Major page faults: 0 Voluntary context switches: 33790