vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from svn 13539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2021.09.28 00:22:08 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Mo_sv 02Feb2006 POTCAR: PAW_PBE Sn_d 06Sep2000 POTCAR: PAW_PBE Mo_sv 02Feb2006 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 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 = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Sn_d 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= 2 read in real space projection operators read in non local Contribution for L= 2 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= 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 = 6 number of lm-projection operators is LMMAX = 18 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry Optimized for a Real-space Cutoff 1.72 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07 0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07 1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07 1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06 2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07 2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry Optimized for a Real-space Cutoff 1.57 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07 2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06 0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07 0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07 1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06 1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06 PAW_PBE Mo_sv 02Feb2006 : energy of atom 1 EATOM=-1862.2866 kinetic energy error for atom= 0.1354 (will be added to EATOM!!) PAW_PBE Sn_d 06Sep2000 : energy of atom 2 EATOM=-1893.1092 kinetic energy error for atom= 0.0452 (will be added to EATOM!!) POSCAR: No title 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 0.082 0.084 0.200- 104 2.71 80 2.71 32 2.71 8 2.71 2 0.181 0.182 0.824- 74 1.69 98 2.60 7 2.75 3 0.082 0.084 0.527- 102 2.71 78 2.71 30 2.71 6 2.71 100 2.71 76 2.71 28 2.71 4 2.71 4 0.249 0.251 0.472- 5 2.71 17 2.71 41 2.71 53 2.71 39 2.71 15 2.71 51 2.71 3 2.71 5 0.082 0.084 0.418- 100 2.71 76 2.71 28 2.71 4 2.71 108 2.71 36 2.71 84 2.71 12 2.71 6 0.249 0.251 0.581- 3 2.71 15 2.71 39 2.71 51 2.71 11 2.71 47 2.71 23 2.71 59 2.71 7 0.202 0.964 0.760- 67 1.19 34 2.11 31 2.19 43 2.20 98 2.74 2 2.75 8 0.249 0.251 0.255- 9 2.71 21 2.71 45 2.71 57 2.71 37 2.71 13 2.71 49 2.71 1 2.71 9 0.082 0.084 0.309- 108 2.71 84 2.71 36 2.71 12 2.71 104 2.71 80 2.71 32 2.71 8 2.71 10 0.249 0.251 0.690- 67 2.67 23 2.71 47 2.71 59 2.71 11 2.71 19 2.99 11 0.082 0.084 0.636- 106 2.71 82 2.71 34 2.71 10 2.71 102 2.71 78 2.71 30 2.71 6 2.71 67 2.73 12 0.249 0.251 0.364- 9 2.71 21 2.71 45 2.71 57 2.71 41 2.71 17 2.71 53 2.71 5 2.71 13 0.082 0.418 0.200- 92 2.71 80 2.71 20 2.71 8 2.71 14 0.220 0.552 0.791- 19 1.69 31 2.16 86 2.50 22 2.93 26 2.96 103 3.10 15 0.082 0.418 0.527- 90 2.71 78 2.71 18 2.71 6 2.71 88 2.71 76 2.71 16 2.71 4 2.71 16 0.249 0.584 0.472- 17 2.71 53 2.71 29 2.71 65 2.71 15 2.71 51 2.71 63 2.71 27 2.71 17 0.082 0.418 0.418- 88 2.71 76 2.71 16 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71 18 0.249 0.584 0.581- 15 2.71 51 2.71 27 2.71 63 2.71 59 2.71 23 2.71 35 2.71 71 2.71 19 0.113 0.460 0.755- 14 1.69 86 2.08 22 2.54 31 2.65 94 2.87 10 2.99 20 0.249 0.584 0.255- 21 2.71 57 2.71 33 2.71 69 2.71 13 2.71 49 2.71 61 2.71 25 2.71 21 0.082 0.418 0.309- 96 2.71 84 2.71 24 2.71 12 2.71 92 2.71 80 2.71 20 2.71 8 2.71 22 0.249 0.584 0.690- 50 2.37 19 2.54 31 2.65 23 2.71 59 2.71 35 2.71 71 2.71 103 2.84 14 2.93 55 3.09 23 0.082 0.418 0.636- 94 2.71 82 2.71 22 2.71 10 2.71 90 2.71 78 2.71 18 2.71 6 2.71 24 0.249 0.584 0.364- 21 2.71 57 2.71 33 2.71 69 2.71 17 2.71 53 2.71 65 2.71 29 2.71 25 0.082 0.751 0.200- 92 2.71 104 2.71 20 2.71 32 2.71 26 0.385 0.783 0.835- 91 2.59 14 2.96 62 2.96 27 0.082 0.751 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 100 2.71 88 2.71 28 2.71 16 2.71 28 0.249 0.918 0.472- 5 2.71 41 2.71 29 2.71 65 2.71 3 2.71 39 2.71 63 2.71 27 2.71 29 0.082 0.751 0.418- 88 2.71 100 2.71 16 2.71 28 2.71 96 2.71 108 2.71 24 2.71 36 2.71 30 0.249 0.918 0.581- 3 2.71 39 2.71 27 2.71 63 2.71 47 2.71 11 2.71 35 2.71 71 2.71 31 0.138 0.740 0.757- 14 2.16 7 2.19 86 2.54 67 2.63 19 2.65 22 2.65 34 2.76 32 0.249 0.918 0.255- 9 2.71 45 2.71 33 2.71 69 2.71 1 2.71 37 2.71 61 2.71 25 2.71 33 0.082 0.751 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 104 2.71 92 2.71 32 2.71 20 2.71 34 0.249 0.918 0.690- 67 1.43 7 2.11 47 2.71 11 2.71 35 2.71 71 2.71 31 2.76 43 2.77 50 2.93 35 0.082 0.751 0.636- 94 2.71 106 2.71 22 2.71 34 2.71 102 2.71 90 2.71 30 2.71 18 2.71 36 0.249 0.918 0.364- 9 2.71 45 2.71 33 2.71 69 2.71 5 2.71 41 2.71 65 2.71 29 2.71 37 0.416 0.084 0.200- 68 2.71 44 2.71 32 2.71 8 2.71 38 0.598 0.213 0.791- 79 2.10 62 2.49 43 2.55 46 2.93 39 0.416 0.084 0.527- 66 2.71 42 2.71 30 2.71 6 2.71 64 2.71 40 2.71 28 2.71 4 2.71 40 0.582 0.251 0.472- 41 2.71 53 2.71 77 2.71 89 2.71 51 2.71 39 2.71 87 2.71 75 2.71 41 0.416 0.084 0.418- 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 36 2.71 48 2.71 12 2.71 42 0.582 0.251 0.581- 39 2.71 51 2.71 75 2.71 87 2.71 47 2.71 59 2.71 83 2.71 95 2.71 43 0.426 0.029 0.758- 62 2.15 7 2.20 38 2.55 70 2.65 79 2.65 67 2.67 34 2.77 44 0.582 0.251 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 49 2.71 37 2.71 85 2.71 73 2.71 45 0.416 0.084 0.309- 72 2.71 48 2.71 36 2.71 12 2.71 68 2.71 44 2.71 32 2.71 8 2.71 46 0.582 0.251 0.690- 47 2.71 59 2.71 83 2.71 95 2.71 79 2.87 38 2.93 47 0.416 0.084 0.636- 70 2.71 46 2.71 34 2.71 10 2.71 66 2.71 42 2.71 30 2.71 6 2.71 48 0.582 0.251 0.364- 45 2.71 57 2.71 81 2.71 93 2.71 53 2.71 41 2.71 89 2.71 77 2.71 49 0.416 0.418 0.200- 56 2.71 44 2.71 20 2.71 8 2.71 50 0.465 0.700 0.671- 71 1.22 58 1.65 103 2.14 55 2.15 22 2.37 70 2.38 59 2.89 107 2.90 34 2.93 54 3.02 51 0.416 0.418 0.527- 54 2.71 42 2.71 18 2.71 6 2.71 52 2.71 40 2.71 16 2.71 4 2.71 52 0.582 0.584 0.472- 53 2.71 65 2.71 89 2.71 101 2.71 51 2.71 63 2.71 87 2.71 99 2.71 53 0.416 0.418 0.418- 52 2.71 40 2.71 16 2.71 4 2.71 60 2.71 24 2.71 48 2.71 12 2.71 54 0.582 0.584 0.581- 51 2.71 63 2.71 87 2.71 99 2.71 59 2.71 95 2.71 71 2.71 107 2.71 50 3.02 55 0.524 0.666 0.742- 103 0.33 91 1.71 58 1.78 50 2.15 70 2.86 22 3.09 62 3.12 56 0.582 0.584 0.255- 57 2.71 69 2.71 93 2.71 105 2.71 49 2.71 61 2.71 85 2.71 97 2.71 57 0.416 0.418 0.309- 60 2.71 48 2.71 24 2.71 12 2.71 56 2.71 44 2.71 20 2.71 8 2.71 58 0.582 0.584 0.690- 50 1.65 103 1.76 55 1.78 59 2.71 95 2.71 71 2.71 107 2.71 91 3.10 59 0.416 0.418 0.636- 58 2.71 46 2.71 22 2.71 10 2.71 54 2.71 42 2.71 18 2.71 6 2.71 50 2.89 60 0.582 0.584 0.364- 57 2.71 69 2.71 93 2.71 105 2.71 53 2.71 65 2.71 89 2.71 101 2.71 61 0.416 0.751 0.200- 56 2.71 68 2.71 20 2.71 32 2.71 62 0.615 0.949 0.791- 79 1.68 43 2.15 38 2.49 70 2.92 26 2.96 55 3.12 63 0.416 0.751 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 64 2.71 52 2.71 28 2.71 16 2.71 64 0.582 0.918 0.472- 41 2.71 65 2.71 77 2.71 101 2.71 39 2.71 63 2.71 75 2.71 99 2.71 65 0.416 0.751 0.418- 52 2.71 64 2.71 16 2.71 28 2.71 60 2.71 72 2.71 24 2.71 36 2.71 66 0.582 0.918 0.581- 39 2.71 63 2.71 75 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71 67 0.166 0.997 0.722- 7 1.19 34 1.43 106 2.63 31 2.63 43 2.67 10 2.67 11 2.73 68 0.582 0.918 0.255- 45 2.71 69 2.71 81 2.71 105 2.71 37 2.71 61 2.71 73 2.71 97 2.71 69 0.416 0.751 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 68 2.71 56 2.71 32 2.71 20 2.71 70 0.582 0.918 0.690- 50 2.38 79 2.54 43 2.65 47 2.71 71 2.71 83 2.71 107 2.71 55 2.86 62 2.92 103 3.10 71 0.416 0.751 0.636- 50 1.22 58 2.71 70 2.71 34 2.71 22 2.71 66 2.71 54 2.71 18 2.71 30 2.71 72 0.582 0.918 0.364- 45 2.71 69 2.71 81 2.71 105 2.71 41 2.71 65 2.71 77 2.71 101 2.71 73 0.749 0.084 0.200- 68 2.71 104 2.71 80 2.71 44 2.71 74 0.003 0.163 0.830- 98 1.68 2 1.69 75 0.749 0.084 0.527- 66 2.71 102 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71 76 0.916 0.251 0.472- 5 2.71 17 2.71 77 2.71 89 2.71 15 2.71 3 2.71 87 2.71 75 2.71 77 0.749 0.084 0.418- 64 2.71 100 2.71 76 2.71 40 2.71 72 2.71 108 2.71 48 2.71 84 2.71 78 0.916 0.251 0.581- 3 2.71 15 2.71 75 2.71 87 2.71 11 2.71 23 2.71 83 2.71 95 2.71 79 0.708 0.054 0.754- 62 1.68 38 2.10 70 2.54 43 2.65 46 2.87 106 2.98 80 0.916 0.251 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 13 2.71 1 2.71 85 2.71 73 2.71 81 0.749 0.084 0.309- 72 2.71 108 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71 82 0.916 0.251 0.690- 11 2.71 23 2.71 83 2.71 95 2.71 83 0.749 0.084 0.636- 70 2.71 106 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71 84 0.916 0.251 0.364- 9 2.71 21 2.71 81 2.71 93 2.71 17 2.71 5 2.71 89 2.71 77 2.71 85 0.749 0.418 0.200- 56 2.71 92 2.71 80 2.71 44 2.71 86 0.954 0.569 0.791- 19 2.08 14 2.50 31 2.54 94 2.92 87 0.749 0.418 0.527- 54 2.71 90 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71 88 0.916 0.584 0.472- 17 2.71 29 2.71 89 2.71 101 2.71 15 2.71 27 2.71 87 2.71 99 2.71 89 0.749 0.418 0.418- 52 2.71 88 2.71 76 2.71 40 2.71 60 2.71 96 2.71 48 2.71 84 2.71 90 0.916 0.584 0.581- 15 2.71 27 2.71 87 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71 91 0.560 0.606 0.797- 55 1.71 103 1.71 26 2.59 58 3.10 92 0.916 0.584 0.255- 21 2.71 33 2.71 93 2.71 105 2.71 13 2.71 25 2.71 85 2.71 97 2.71 93 0.749 0.418 0.309- 60 2.71 96 2.71 84 2.71 48 2.71 92 2.71 56 2.71 80 2.71 44 2.71 94 0.916 0.584 0.690- 23 2.71 35 2.71 95 2.71 107 2.71 19 2.87 86 2.92 95 0.749 0.418 0.636- 58 2.71 94 2.71 82 2.71 46 2.71 90 2.71 54 2.71 78 2.71 42 2.71 96 0.916 0.584 0.364- 21 2.71 33 2.71 93 2.71 105 2.71 17 2.71 29 2.71 89 2.71 101 2.71 97 0.749 0.751 0.200- 56 2.71 68 2.71 92 2.71 104 2.71 98 0.986 0.986 0.824- 74 1.68 2 2.60 7 2.74 99 0.749 0.751 0.527- 54 2.71 66 2.71 90 2.71 102 2.71 88 2.71 64 2.71 100 2.71 52 2.71 100 0.916 0.918 0.472- 5 2.71 29 2.71 77 2.71 101 2.71 3 2.71 27 2.71 75 2.71 99 2.71 101 0.749 0.751 0.418- 52 2.71 64 2.71 88 2.71 100 2.71 60 2.71 96 2.71 72 2.71 108 2.71 102 0.916 0.918 0.581- 3 2.71 27 2.71 75 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71 103 0.500 0.640 0.742- 55 0.33 91 1.71 58 1.76 50 2.14 22 2.84 70 3.10 14 3.10 104 0.916 0.918 0.255- 9 2.71 33 2.71 81 2.71 105 2.71 1 2.71 25 2.71 73 2.71 97 2.71 105 0.749 0.751 0.309- 60 2.71 72 2.71 96 2.71 108 2.71 92 2.71 68 2.71 104 2.71 56 2.71 106 0.916 0.918 0.690- 67 2.63 11 2.71 35 2.71 83 2.71 107 2.71 79 2.98 107 0.749 0.751 0.636- 58 2.71 70 2.71 94 2.71 106 2.71 90 2.71 66 2.71 102 2.71 54 2.71 50 2.90 108 0.916 0.918 0.364- 9 2.71 33 2.71 81 2.71 105 2.71 5 2.71 29 2.71 77 2.71 101 2.71 109 0.379 0.784 0.039- ----------------------------------------------------------------------------- | | | 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 !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- LATTYP: Found a simple tetragonal cell. ALAT = 9.3966600000 C/A-ratio = 3.0642057923 Lattice vectors: A1 = ( 9.3966600000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.3966600000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 28.7933000000) 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2542.3683 direct lattice vectors reciprocal lattice vectors 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000 0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302 length of vectors 9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302 position of ions in fractional coordinates (direct lattice) 0.082472080 0.084183080 0.200461940 0.181300050 0.182252930 0.823564210 0.082472080 0.084183080 0.526814190 0.249138750 0.250849750 0.472422770 0.082472080 0.084183080 0.418031360 0.249138750 0.250849750 0.581205600 0.202039330 0.964325390 0.760147370 0.249138750 0.250849750 0.254856480 0.082472080 0.084183080 0.309248530 0.249138750 0.250849750 0.689988430 0.082472080 0.084183080 0.635597020 0.249138750 0.250849750 0.363639940 0.082472080 0.417516420 0.200461940 0.220272440 0.552178450 0.790844730 0.082472080 0.417516420 0.526814190 0.249138750 0.584183080 0.472422770 0.082472080 0.417516420 0.418031360 0.249138750 0.584183080 0.581205600 0.112554310 0.459863330 0.754572750 0.249138750 0.584183080 0.254856480 0.082472080 0.417516420 0.309248530 0.249138750 0.584183080 0.689988430 0.082472080 0.417516420 0.635597020 0.249138750 0.584183080 0.363639940 0.082472080 0.750849750 0.200461940 0.384909170 0.782869500 0.835435530 0.082472080 0.750849750 0.526814190 0.249138750 0.917516420 0.472422770 0.082472080 0.750849750 0.418031360 0.249138750 0.917516420 0.581205600 0.137531010 0.740250240 0.757384110 0.249138750 0.917516420 0.254856480 0.082472080 0.750849750 0.309248530 0.249138750 0.917516420 0.689988430 0.082472080 0.750849750 0.635597020 0.249138750 0.917516420 0.363639940 0.415805420 0.084183080 0.200461940 0.598241380 0.212835490 0.790845480 0.415805420 0.084183080 0.526814190 0.582472080 0.250849750 0.472422770 0.415805420 0.084183080 0.418031360 0.582472080 0.250849750 0.581205600 0.426252440 0.029470160 0.757541730 0.582472080 0.250849750 0.254856480 0.415805420 0.084183080 0.309248530 0.582472080 0.250849750 0.689988430 0.415805420 0.084183080 0.635597020 0.582472080 0.250849750 0.363639940 0.415805420 0.417516420 0.200461940 0.464997570 0.700498510 0.671097830 0.415805420 0.417516420 0.526814190 0.582472080 0.584183080 0.472422770 0.415805420 0.417516420 0.418031360 0.582472080 0.584183080 0.581205600 0.524261730 0.665865420 0.742228170 0.582472080 0.584183080 0.254856480 0.415805420 0.417516420 0.309248530 0.582472080 0.584183080 0.689988430 0.415805420 0.417516420 0.635597020 0.582472080 0.584183080 0.363639940 0.415805420 0.750849750 0.200461940 0.614896220 0.948698620 0.790501040 0.415805420 0.750849750 0.526814190 0.582472080 0.917516420 0.472422770 0.415805420 0.750849750 0.418031360 0.582472080 0.917516420 0.581205600 0.165532770 0.997263320 0.722091110 0.582472080 0.917516420 0.254856480 0.415805420 0.750849750 0.309248530 0.582472080 0.917516420 0.689988430 0.415805420 0.750849750 0.635597020 0.582472080 0.917516420 0.363639940 0.749138750 0.084183080 0.200461940 0.003245840 0.163418420 0.830010230 0.749138750 0.084183080 0.526814190 0.915805420 0.250849750 0.472422770 0.749138750 0.084183080 0.418031360 0.915805420 0.250849750 0.581205600 0.707530010 0.053879890 0.754362370 0.915805420 0.250849750 0.254856480 0.749138750 0.084183080 0.309248530 0.915805420 0.250849750 0.689988430 0.749138750 0.084183080 0.635597020 0.915805420 0.250849750 0.363639940 0.749138750 0.417516420 0.200461940 0.954436740 0.568883810 0.790540580 0.749138750 0.417516420 0.526814190 0.915805420 0.584183080 0.472422770 0.749138750 0.417516420 0.418031360 0.915805420 0.584183080 0.581205600 0.560438300 0.606372670 0.797029660 0.915805420 0.584183080 0.254856480 0.749138750 0.417516420 0.309248530 0.915805420 0.584183080 0.689988430 0.749138750 0.417516420 0.635597020 0.915805420 0.584183080 0.363639940 0.749138750 0.750849750 0.200461940 0.986479400 0.986067660 0.823777530 0.749138750 0.750849750 0.526814190 0.915805420 0.917516420 0.472422770 0.749138750 0.750849750 0.418031360 0.915805420 0.917516420 0.581205600 0.500455210 0.640471930 0.741894930 0.915805420 0.917516420 0.254856480 0.749138750 0.750849750 0.309248530 0.915805420 0.917516420 0.689988430 0.749138750 0.750849750 0.635597020 0.915805420 0.917516420 0.363639940 0.379336100 0.784056850 0.039075130 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.053210 0.000000 0.000000 1.000000 0.000000 0.053210 0.000000 1.000000 0.053210 0.053210 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 916 number of dos NEDOS = 301 number of ions NIONS = 109 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 145152 max r-space proj IRMAX = 1268 max aug-charges IRDMAX= 2749 dimension x,y,z NGX = 36 NGY = 36 NGZ = 112 dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 224 support grid NGXF= 72 NGYF= 72 NGZF= 224 ions per type = 108 1 NGX,Y,Z is equivalent to a cutoff of 6.37, 6.37, 6.47 a.u. NGXF,Y,Z is equivalent to a cutoff of 12.74, 12.74, 12.93 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 242.7 eV 17.84 Ry 4.22 a.u. 11.94 11.94 36.57*2*pi/ulx,y,z ENINI = 242.7 initial cutoff ENAUG = 446.0 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 = -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 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= -0.202E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 95.94118.71 Ionic Valenz ZVAL = 14.00 14.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.41 virtual crystal weights VCA = 1.00 1.00 NELECT = 1526.0000 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 = 1; SIGMA = 0.20 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 = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.27E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 23.32 157.40 Fermi-wavevector in a.u.,A,eV,Ry = 1.380957 2.609631 25.946888 1.907043 Thomas-Fermi vector in A = 2.505786 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 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 LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser 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 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 -------------------------------------------------------------------------------------------------------- Static calculation 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 153 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) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 242.68 volume of cell : 2542.37 direct lattice vectors reciprocal lattice vectors 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000 0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302 length of vectors 9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.05321040 0.00000000 0.00000000 0.250 0.00000000 0.05321040 0.00000000 0.250 0.05321040 0.05321040 0.00000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.08247208 0.08418308 0.20046194 0.18130005 0.18225293 0.82356421 0.08247208 0.08418308 0.52681419 0.24913875 0.25084975 0.47242277 0.08247208 0.08418308 0.41803136 0.24913875 0.25084975 0.58120560 0.20203933 0.96432539 0.76014737 0.24913875 0.25084975 0.25485648 0.08247208 0.08418308 0.30924853 0.24913875 0.25084975 0.68998843 0.08247208 0.08418308 0.63559702 0.24913875 0.25084975 0.36363994 0.08247208 0.41751642 0.20046194 0.22027244 0.55217845 0.79084473 0.08247208 0.41751642 0.52681419 0.24913875 0.58418308 0.47242277 0.08247208 0.41751642 0.41803136 0.24913875 0.58418308 0.58120560 0.11255431 0.45986333 0.75457275 0.24913875 0.58418308 0.25485648 0.08247208 0.41751642 0.30924853 0.24913875 0.58418308 0.68998843 0.08247208 0.41751642 0.63559702 0.24913875 0.58418308 0.36363994 0.08247208 0.75084975 0.20046194 0.38490917 0.78286950 0.83543553 0.08247208 0.75084975 0.52681419 0.24913875 0.91751642 0.47242277 0.08247208 0.75084975 0.41803136 0.24913875 0.91751642 0.58120560 0.13753101 0.74025024 0.75738411 0.24913875 0.91751642 0.25485648 0.08247208 0.75084975 0.30924853 0.24913875 0.91751642 0.68998843 0.08247208 0.75084975 0.63559702 0.24913875 0.91751642 0.36363994 0.41580542 0.08418308 0.20046194 0.59824138 0.21283549 0.79084548 0.41580542 0.08418308 0.52681419 0.58247208 0.25084975 0.47242277 0.41580542 0.08418308 0.41803136 0.58247208 0.25084975 0.58120560 0.42625244 0.02947016 0.75754173 0.58247208 0.25084975 0.25485648 0.41580542 0.08418308 0.30924853 0.58247208 0.25084975 0.68998843 0.41580542 0.08418308 0.63559702 0.58247208 0.25084975 0.36363994 0.41580542 0.41751642 0.20046194 0.46499757 0.70049851 0.67109783 0.41580542 0.41751642 0.52681419 0.58247208 0.58418308 0.47242277 0.41580542 0.41751642 0.41803136 0.58247208 0.58418308 0.58120560 0.52426173 0.66586542 0.74222817 0.58247208 0.58418308 0.25485648 0.41580542 0.41751642 0.30924853 0.58247208 0.58418308 0.68998843 0.41580542 0.41751642 0.63559702 0.58247208 0.58418308 0.36363994 0.41580542 0.75084975 0.20046194 0.61489622 0.94869862 0.79050104 0.41580542 0.75084975 0.52681419 0.58247208 0.91751642 0.47242277 0.41580542 0.75084975 0.41803136 0.58247208 0.91751642 0.58120560 0.16553277 0.99726332 0.72209111 0.58247208 0.91751642 0.25485648 0.41580542 0.75084975 0.30924853 0.58247208 0.91751642 0.68998843 0.41580542 0.75084975 0.63559702 0.58247208 0.91751642 0.36363994 0.74913875 0.08418308 0.20046194 0.00324584 0.16341842 0.83001023 0.74913875 0.08418308 0.52681419 0.91580542 0.25084975 0.47242277 0.74913875 0.08418308 0.41803136 0.91580542 0.25084975 0.58120560 0.70753001 0.05387989 0.75436237 0.91580542 0.25084975 0.25485648 0.74913875 0.08418308 0.30924853 0.91580542 0.25084975 0.68998843 0.74913875 0.08418308 0.63559702 0.91580542 0.25084975 0.36363994 0.74913875 0.41751642 0.20046194 0.95443674 0.56888381 0.79054058 0.74913875 0.41751642 0.52681419 0.91580542 0.58418308 0.47242277 0.74913875 0.41751642 0.41803136 0.91580542 0.58418308 0.58120560 0.56043830 0.60637267 0.79702966 0.91580542 0.58418308 0.25485648 0.74913875 0.41751642 0.30924853 0.91580542 0.58418308 0.68998843 0.74913875 0.41751642 0.63559702 0.91580542 0.58418308 0.36363994 0.74913875 0.75084975 0.20046194 0.98647940 0.98606766 0.82377753 0.74913875 0.75084975 0.52681419 0.91580542 0.91751642 0.47242277 0.74913875 0.75084975 0.41803136 0.91580542 0.91751642 0.58120560 0.50045521 0.64047193 0.74189493 0.91580542 0.91751642 0.25485648 0.74913875 0.75084975 0.30924853 0.91580542 0.91751642 0.68998843 0.74913875 0.75084975 0.63559702 0.91580542 0.91751642 0.36363994 0.37933610 0.78405685 0.03907513 position of ions in cartesian coordinates (Angst): 0.77496210 0.79103978 5.77196078 1.70361493 1.71256882 23.71313137 0.77496210 0.79103978 15.16871902 2.34107213 2.35714981 13.60261054 0.77496210 0.79103978 12.03650236 2.34107213 2.35714981 16.73482720 1.89849489 9.06143782 21.88715127 2.34107213 2.35714981 7.33815909 0.77496210 0.79103978 8.90428570 2.34107213 2.35714981 19.86704386 0.77496210 0.79103978 18.30093568 2.34107213 2.35714981 10.47039388 0.77496210 3.92325984 5.77196078 2.06982523 5.18863315 22.77102956 0.77496210 3.92325984 15.16871902 2.34107213 5.48936978 13.60261054 0.77496210 3.92325984 12.03650236 2.34107213 5.48936978 16.73482720 1.05763458 4.32117936 21.72663956 2.34107213 5.48936978 7.33815909 0.77496210 3.92325984 8.90428570 2.34107213 5.48936978 19.86704386 0.77496210 3.92325984 18.30093568 2.34107213 5.48936978 10.47039388 0.77496210 7.05547981 5.77196078 3.61686060 7.35635852 24.05494585 0.77496210 7.05547981 15.16871902 2.34107213 8.62158984 13.60261054 0.77496210 7.05547981 12.03650236 2.34107213 8.62158984 16.73482720 1.29233214 6.95587982 21.80758789 2.34107213 8.62158984 7.33815909 0.77496210 7.05547981 8.90428570 2.34107213 8.62158984 19.86704386 0.77496210 7.05547981 18.30093568 2.34107213 8.62158984 10.47039388 3.90718216 0.79103978 5.77196078 5.62147085 1.99994274 22.77105116 3.90718216 0.79103978 15.16871902 5.47329210 2.35714981 13.60261054 3.90718216 0.79103978 12.03650236 5.47329210 2.35714981 16.73482720 4.00534925 0.27692107 21.81212629 5.47329210 2.35714981 7.33815909 3.90718216 0.79103978 8.90428570 5.47329210 2.35714981 19.86704386 3.90718216 0.79103978 18.30093568 5.47329210 2.35714981 10.47039388 3.90718216 3.92325984 5.77196078 4.36942407 6.58234633 19.32312115 3.90718216 3.92325984 15.16871902 5.47329210 5.48936978 13.60261054 3.90718216 3.92325984 12.03650236 5.47329210 5.48936978 16.73482720 4.92630923 6.25691096 21.37119837 5.47329210 5.48936978 7.33815909 3.90718216 3.92325984 8.90428570 5.47329210 5.48936978 19.86704386 3.90718216 3.92325984 18.30093568 5.47329210 5.48936978 10.47039388 3.90718216 7.05547981 5.77196078 5.77797071 8.91459837 22.76113360 3.90718216 7.05547981 15.16871902 5.47329210 8.62158984 13.60261054 3.90718216 7.05547981 12.03650236 5.47329210 8.62158984 16.73482720 1.55545516 9.37094435 20.79138596 5.47329210 8.62158984 7.33815909 3.90718216 7.05547981 8.90428570 5.47329210 8.62158984 19.86704386 3.90718216 7.05547981 18.30093568 5.47329210 8.62158984 10.47039388 7.03940213 0.79103978 5.77196078 0.03050005 1.53558733 23.89873356 7.03940213 0.79103978 15.16871902 8.60551216 2.35714981 13.60261054 7.03940213 0.79103978 12.03650236 8.60551216 2.35714981 16.73482720 6.64841894 0.50629101 21.72058203 8.60551216 2.35714981 7.33815909 7.03940213 0.79103978 8.90428570 8.60551216 2.35714981 19.86704386 7.03940213 0.79103978 18.30093568 8.60551216 2.35714981 10.47039388 7.03940213 3.92325984 5.77196078 8.96851754 5.34560774 22.76227208 7.03940213 3.92325984 15.16871902 8.60551216 5.48936978 13.60261054 7.03940213 3.92325984 12.03650236 8.60551216 5.48936978 16.73482720 5.26624816 5.69787781 22.94911411 8.60551216 5.48936978 7.33815909 7.03940213 3.92325984 8.90428570 8.60551216 5.48936978 19.86704386 7.03940213 3.92325984 18.30093568 8.60551216 5.48936978 10.47039388 7.03940213 7.05547981 5.77196078 9.26961152 9.26574254 23.71927355 7.03940213 7.05547981 15.16871902 8.60551216 8.62158984 13.60261054 7.03940213 7.05547981 12.03650236 8.60551216 8.62158984 16.73482720 4.70260745 6.01829697 21.36160329 8.60551216 8.62158984 7.33815909 7.03940213 7.05547981 8.90428570 8.60551216 8.62158984 19.86704386 7.03940213 7.05547981 18.30093568 8.60551216 8.62158984 10.47039388 3.56449236 7.36751564 1.12510194 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 21741 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 21832 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 21832 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 21840 maximum and minimum number of plane-waves per node : 21840 21741 maximum number of plane-waves: 21840 maximum index in each direction: IXMAX= 11 IYMAX= 11 IZMAX= 36 IXMIN= -12 IYMIN= -12 IZMIN= -36 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 48 to avoid them WARNING: aliasing errors must be expected set NGY to 48 to avoid them WARNING: aliasing errors must be expected set NGZ to 150 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 435992. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 22839. kBytes fftplans : 10400. kBytes grid : 22187. kBytes one-center: 1695. kBytes wavefun : 348871. kBytes INWAV: cpu time 0.0000: real time 0.0000 Broyden mixing: mesh for mixing (old mesh) NGX = 23 NGY = 23 NGZ = 73 (NGX = 72 NGY = 72 NGZ =224) gives a total of 38617 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1526.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1202 Maximum index for augmentation-charges 624 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.130 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 FEWALD: cpu time 0.0430: real time 0.0429 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.4199: real time 0.4198 SETDIJ: cpu time 0.0653: real time 0.0653 EDDAV: cpu time 125.6357: real time 125.9015 DOS: cpu time 0.0026: real time 0.0026 -------------------------------------------- LOOP: cpu time 126.1259: real time 126.3916 eigenvalue-minimisations : 9104 total energy-change (2. order) : 0.1856797E+05 (-0.7213610E+05) number of electron 1526.0000000 magnetization augmentation part 1526.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -675488.88059200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7319.12697934 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.01773953 eigenvalues EBANDS = -14075.43150814 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 18567.96510930 eV energy without entropy = 18567.98284882 energy(sigma->0) = 18567.97102247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 117.3842: real time 117.4493 DOS: cpu time 0.0035: real time 0.0035 -------------------------------------------- LOOP: cpu time 117.3880: real time 117.4532 eigenvalue-minimisations : 7936 total energy-change (2. order) :-0.1379131E+05 (-0.1327850E+05) number of electron 1526.0000000 magnetization augmentation part 1526.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -675488.88059200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7319.12697934 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.02331769 eigenvalues EBANDS = -27866.73611456 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4776.65492472 eV energy without entropy = 4776.67824240 energy(sigma->0) = 4776.66269728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 148.5934: real time 148.6649 DOS: cpu time 0.0060: real time 0.0060 -------------------------------------------- LOOP: cpu time 148.5997: real time 148.6712 eigenvalue-minimisations : 10116 total energy-change (2. order) :-0.7349824E+03 (-0.6970759E+03) number of electron 1526.0000000 magnetization augmentation part 1526.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -675488.88059200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7319.12697934 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.10130643 eigenvalues EBANDS = -28601.64057012 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4041.67248041 eV energy without entropy = 4041.77378684 energy(sigma->0) = 4041.70624922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 140.7186: real time 140.7672 DOS: cpu time 0.0039: real time 0.0039 -------------------------------------------- LOOP: cpu time 140.7228: real time 140.7714 eigenvalue-minimisations : 9400 total energy-change (2. order) :-0.3501312E+02 (-0.3354670E+02) number of electron 1526.0000000 magnetization augmentation part 1526.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -675488.88059200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7319.12697934 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.10591935 eigenvalues EBANDS = -28636.64907531 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4006.65936230 eV energy without entropy = 4006.76528165 energy(sigma->0) = 4006.69466875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 153.0022: real time 153.0826 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.6847: real time 0.6928 MIXING: cpu time 0.0094: real time 0.0094 -------------------------------------------- LOOP: cpu time 153.7006: real time 153.7891 eigenvalue-minimisations : 10384 total energy-change (2. order) :-0.2175262E+01 (-0.2130729E+01) number of electron 1526.0004320 magnetization augmentation part 270.0469894 magnetization Broyden mixing: rms(total) = 0.13428E+03 rms(broyden)= 0.13427E+03 rms(prec ) = 0.13438E+03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -675488.88059200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7319.12697934 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.09984627 eigenvalues EBANDS = -28638.83041078 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4004.48409991 eV energy without entropy = 4004.58394619 energy(sigma->0) = 4004.51738200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.1981: real time 0.1980 SETDIJ: cpu time 0.0818: real time 0.0818 EDDAV: cpu time 155.6878: real time 155.7388 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7722: real time 0.7789 MIXING: cpu time 0.0089: real time 0.0089 -------------------------------------------- LOOP: cpu time 156.7547: real time 156.8122 eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.1913743E+04 (-0.1074599E+04) number of electron 1526.0007581 magnetization augmentation part 284.2140633 magnetization Broyden mixing: rms(total) = 0.32829E+02 rms(broyden)= 0.32824E+02 rms(prec ) = 0.56669E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9801 0.9801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -679265.93726112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7258.51338846 PAW double counting = 294079.76496507 -292297.34046068 entropy T*S EENTRO = 0.01153087 eigenvalues EBANDS = -26538.37035850 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2090.74108060 eV energy without entropy = 2090.72954973 energy(sigma->0) = 2090.73723698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.1978: real time 0.1978 SETDIJ: cpu time 0.0840: real time 0.0840 EDDAV: cpu time 157.2705: real time 157.3188 DOS: cpu time 0.0044: real time 0.0044 CHARGE: cpu time 0.5659: real time 0.5722 MIXING: cpu time 0.0092: real time 0.0092 -------------------------------------------- LOOP: cpu time 158.1323: real time 158.1868 eigenvalue-minimisations : 11248 total energy-change (2. order) :-0.6455511E+05 (-0.8561500E+05) number of electron 1526.0006454 magnetization augmentation part 274.0576617 magnetization Broyden mixing: rms(total) = 0.28012E+03 rms(broyden)= 0.28011E+03 rms(prec ) = 0.30921E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4873 0.9649 0.0098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -661231.25817646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7257.42554855 PAW double counting = 324173.61119513 -322381.42310532 entropy T*S EENTRO = 0.01278210 eigenvalues EBANDS = -109136.83342294 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62464.36590245 eV energy without entropy = -62464.37868455 energy(sigma->0) = -62464.37016315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.1815: real time 0.1815 SETDIJ: cpu time 0.0776: real time 0.0776 EDDAV: cpu time 146.7255: real time 146.7919 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.5993: real time 0.6089 MIXING: cpu time 0.0103: real time 0.0103 -------------------------------------------- LOOP: cpu time 147.5986: real time 147.6745 eigenvalue-minimisations : 9840 total energy-change (2. order) : 0.6919031E+04 (-0.4580567E+04) number of electron 1526.0006836 magnetization augmentation part 288.4495562 magnetization Broyden mixing: rms(total) = 0.38680E+03 rms(broyden)= 0.38680E+03 rms(prec ) = 0.41058E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3443 0.9598 0.0366 0.0366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -658850.06791828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7234.89340815 PAW double counting = 358300.10040741 -356542.89718230 entropy T*S EENTRO = -0.02420770 eigenvalues EBANDS = -104541.43874934 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -55545.33496557 eV energy without entropy = -55545.31075786 energy(sigma->0) = -55545.32689633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.2226: real time 0.2226 SETDIJ: cpu time 0.0962: real time 0.0962 EDDAV: cpu time 164.8590: real time 164.9006 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.6253: real time 0.6356 MIXING: cpu time 0.0111: real time 0.0111 -------------------------------------------- LOOP: cpu time 165.8187: real time 165.8705 eigenvalue-minimisations : 11120 total energy-change (2. order) : 0.1718524E+05 (-0.8928482E+03) number of electron 1526.0007345 magnetization augmentation part 287.6925404 magnetization Broyden mixing: rms(total) = 0.39236E+03 rms(broyden)= 0.39236E+03 rms(prec ) = 0.41208E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3280 0.9574 0.1167 0.1167 0.1211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -654543.02241438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7203.01586722 PAW double counting = 358345.76645903 -356654.11729094 entropy T*S EENTRO = -0.00727384 eigenvalues EBANDS = -91565.83067602 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -38360.09605243 eV energy without entropy = -38360.08877859 energy(sigma->0) = -38360.09362781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.1940: real time 0.1940 SETDIJ: cpu time 0.0767: real time 0.0767 EDDAV: cpu time 170.0899: real time 170.1685 DOS: cpu time 0.0043: real time 0.0043 CHARGE: cpu time 0.6465: real time 0.6550 MIXING: cpu time 0.0106: real time 0.0106 -------------------------------------------- LOOP: cpu time 171.0225: real time 171.1096 eigenvalue-minimisations : 11592 total energy-change (2. order) : 0.9273076E+04 (-0.2980384E+03) number of electron 1526.0007138 magnetization augmentation part 289.2639284 magnetization Broyden mixing: rms(total) = 0.37658E+03 rms(broyden)= 0.37658E+03 rms(prec ) = 0.39676E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3253 0.9750 0.1874 0.1753 0.1753 0.1134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -657564.88982393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7194.65605491 PAW double counting = 346828.95556078 -345162.48252261 entropy T*S EENTRO = -0.03324578 eigenvalues EBANDS = -79237.32546454 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -29087.02016468 eV energy without entropy = -29086.98691890 energy(sigma->0) = -29087.00908275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.3534: real time 0.3535 SETDIJ: cpu time 0.1187: real time 0.1187 EDDAV: cpu time 142.1672: real time 142.2493 DOS: cpu time 0.0312: real time 0.0312 CHARGE: cpu time 0.7031: real time 0.7089 MIXING: cpu time 0.0176: real time 0.0175 -------------------------------------------- LOOP: cpu time 143.3918: real time 143.4797 eigenvalue-minimisations : 9168 total energy-change (2. order) : 0.1615407E+05 (-0.2618545E+03) number of electron 1526.0007120 magnetization augmentation part 289.1468330 magnetization Broyden mixing: rms(total) = 0.31778E+03 rms(broyden)= 0.31778E+03 rms(prec ) = 0.33689E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4744 1.3871 0.2836 0.3621 0.3621 0.2257 0.2257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -660169.30843609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7193.73427155 PAW double counting = 345477.69015300 -343816.33754938 entropy T*S EENTRO = -0.04865943 eigenvalues EBANDS = -60472.77633202 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -12932.94727588 eV energy without entropy = -12932.89861644 energy(sigma->0) = -12932.93105607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.4642: real time 0.4641 SETDIJ: cpu time 0.0791: real time 0.0791 EDDAV: cpu time 180.8134: real time 180.8628 DOS: cpu time 0.0071: real time 0.0071 CHARGE: cpu time 0.7003: real time 0.7106 MIXING: cpu time 0.0125: real time 0.0125 -------------------------------------------- LOOP: cpu time 182.0771: real time 182.1368 eigenvalue-minimisations : 12408 total energy-change (2. order) : 0.1649832E+05 (-0.1194629E+05) number of electron 1526.0007649 magnetization augmentation part 321.3698634 magnetization Broyden mixing: rms(total) = 0.11375E+03 rms(broyden)= 0.11374E+03 rms(prec ) = 0.11664E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6255 2.4593 0.2915 0.3654 0.3654 0.3299 0.3299 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -666237.40584021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7209.77909558 PAW double counting = 428686.41168956 -426899.09016507 entropy T*S EENTRO = -0.01970651 eigenvalues EBANDS = -38048.40623451 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3565.36811533 eV energy without entropy = 3565.38782184 energy(sigma->0) = 3565.37468417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.1892: real time 0.1892 SETDIJ: cpu time 0.0735: real time 0.0735 EDDAV: cpu time 158.0903: real time 158.1585 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.6320: real time 0.6397 MIXING: cpu time 0.0130: real time 0.0130 -------------------------------------------- LOOP: cpu time 159.0027: real time 159.0785 eigenvalue-minimisations : 10268 total energy-change (2. order) :-0.1549636E+04 (-0.3166138E+04) number of electron 1526.0007829 magnetization augmentation part 300.6327066 magnetization Broyden mixing: rms(total) = 0.50464E+02 rms(broyden)= 0.50462E+02 rms(prec ) = 0.58471E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6125 2.5777 0.2922 0.3585 0.3585 0.3786 0.3786 0.3278 0.2285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -664857.19700216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7235.21768858 PAW double counting = 536460.73636325 -534662.00593086 entropy T*S EENTRO = -0.02084502 eigenvalues EBANDS = -41015.09748532 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2015.73206498 eV energy without entropy = 2015.75291000 energy(sigma->0) = 2015.73901332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.1921: real time 0.1920 SETDIJ: cpu time 0.0816: real time 0.0816 EDDAV: cpu time 160.1439: real time 160.2520 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.6548: real time 0.6652 MIXING: cpu time 0.0135: real time 0.0135 -------------------------------------------- LOOP: cpu time 161.0920: real time 161.2104 eigenvalue-minimisations : 10444 total energy-change (2. order) :-0.1134605E+04 (-0.1768044E+04) number of electron 1526.0007085 magnetization augmentation part 308.6539935 magnetization Broyden mixing: rms(total) = 0.72940E+02 rms(broyden)= 0.72938E+02 rms(prec ) = 0.78880E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5827 2.7702 0.2925 0.3578 0.3578 0.3861 0.3861 0.3236 0.2329 0.1371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -669907.85537936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7214.03292466 PAW double counting = 552608.69954192 -550840.48990014 entropy T*S EENTRO = 0.00428187 eigenvalues EBANDS = -37047.36373676 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 881.12700869 eV energy without entropy = 881.12272683 energy(sigma->0) = 881.12558141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.2029: real time 0.2029 SETDIJ: cpu time 0.2873: real time 0.2873 EDDAV: cpu time 144.5031: real time 144.5998 DOS: cpu time 0.0046: real time 0.0046 CHARGE: cpu time 0.7513: real time 0.7600 MIXING: cpu time 0.0130: real time 0.0130 -------------------------------------------- LOOP: cpu time 145.7628: real time 145.8682 eigenvalue-minimisations : 9160 total energy-change (2. order) : 0.3621154E+03 (-0.2984853E+03) number of electron 1526.0007516 magnetization augmentation part 305.5990225 magnetization Broyden mixing: rms(total) = 0.59066E+02 rms(broyden)= 0.59065E+02 rms(prec ) = 0.66428E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5571 2.8504 0.2926 0.3619 0.3619 0.3843 0.3412 0.3412 0.2154 0.2111 0.2111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -668432.75529734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7219.88080796 PAW double counting = 564993.01961744 -563216.18927936 entropy T*S EENTRO = -0.12868010 eigenvalues EBANDS = -38174.68401233 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1243.24243277 eV energy without entropy = 1243.37111287 energy(sigma->0) = 1243.28532614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.1957: real time 0.1957 SETDIJ: cpu time 0.0808: real time 0.0808 EDDAV: cpu time 148.9496: real time 149.0720 DOS: cpu time 0.0060: real time 0.0060 CHARGE: cpu time 0.6812: real time 0.6890 MIXING: cpu time 0.0175: real time 0.0175 -------------------------------------------- LOOP: cpu time 149.9314: real time 150.0616 eigenvalue-minimisations : 9680 total energy-change (2. order) : 0.6076495E+03 (-0.3093292E+02) number of electron 1526.0007885 magnetization augmentation part 307.6924703 magnetization Broyden mixing: rms(total) = 0.58107E+02 rms(broyden)= 0.58107E+02 rms(prec ) = 0.63321E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5237 2.4850 0.2926 0.3871 0.3871 0.3690 0.3690 0.3738 0.3738 0.2631 0.2631 0.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -667305.22800797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7214.00129501 PAW double counting = 561204.37461721 -559440.08454559 entropy T*S EENTRO = 0.03159819 eigenvalues EBANDS = -38676.30225666 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1850.89197670 eV energy without entropy = 1850.86037851 energy(sigma->0) = 1850.88144397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.2136: real time 0.2136 SETDIJ: cpu time 0.1391: real time 0.1391 EDDAV: cpu time 136.7134: real time 136.7950 DOS: cpu time 0.0050: real time 0.0050 CHARGE: cpu time 0.6665: real time 0.6746 MIXING: cpu time 0.0205: real time 0.0205 -------------------------------------------- LOOP: cpu time 137.7587: real time 137.8484 eigenvalue-minimisations : 8608 total energy-change (2. order) : 0.8180290E+03 (-0.2723838E+02) number of electron 1526.0005911 magnetization augmentation part 294.8313572 magnetization Broyden mixing: rms(total) = 0.68082E+02 rms(broyden)= 0.68080E+02 rms(prec ) = 0.70068E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4924 2.1302 0.2926 0.5911 0.5911 0.3664 0.3664 0.3040 0.3040 0.2735 0.2735 0.2251 0.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -666961.12270990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7214.10007738 PAW double counting = 517807.22640024 -516039.00185539 entropy T*S EENTRO = 0.07221374 eigenvalues EBANDS = -38206.45243673 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2668.92096584 eV energy without entropy = 2668.84875210 energy(sigma->0) = 2668.89689459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.2177: real time 0.2176 SETDIJ: cpu time 0.1082: real time 0.1082 EDDAV: cpu time 147.4137: real time 147.4776 DOS: cpu time 0.0044: real time 0.0044 CHARGE: cpu time 0.8267: real time 0.8360 MIXING: cpu time 0.0157: real time 0.0157 -------------------------------------------- LOOP: cpu time 148.5868: real time 148.6600 eigenvalue-minimisations : 9768 total energy-change (2. order) : 0.2027645E+03 (-0.3692068E+02) number of electron 1526.0005926 magnetization augmentation part 294.8467951 magnetization Broyden mixing: rms(total) = 0.65498E+02 rms(broyden)= 0.65497E+02 rms(prec ) = 0.67532E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4868 2.1303 0.6786 0.6786 0.2926 0.3618 0.3618 0.2876 0.2876 0.2913 0.2913 0.2433 0.2433 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -668035.25861720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7216.52790603 PAW double counting = 490980.11287190 -489226.32272575 entropy T*S EENTRO = 0.10026888 eigenvalues EBANDS = -36917.57348844 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2871.68549193 eV energy without entropy = 2871.58522305 energy(sigma->0) = 2871.65206897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.1781: real time 0.1781 SETDIJ: cpu time 0.0752: real time 0.0752 EDDAV: cpu time 143.2239: real time 143.2819 DOS: cpu time 0.0048: real time 0.0048 CHARGE: cpu time 0.6852: real time 0.6975 MIXING: cpu time 0.0160: real time 0.0160 -------------------------------------------- LOOP: cpu time 144.1837: real time 144.2539 eigenvalue-minimisations : 9224 total energy-change (2. order) : 0.1082704E+03 (-0.9940885E+01) number of electron 1526.0005837 magnetization augmentation part 293.2632394 magnetization Broyden mixing: rms(total) = 0.66518E+02 rms(broyden)= 0.66517E+02 rms(prec ) = 0.68973E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4826 2.1150 0.7677 0.7677 0.2926 0.3640 0.3640 0.3007 0.3007 0.3242 0.3242 0.2479 0.2479 0.1894 0.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -667957.80354249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7215.32435233 PAW double counting = 487037.80998500 -485296.32872845 entropy T*S EENTRO = -0.07549087 eigenvalues EBANDS = -36873.06994776 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2979.95590426 eV energy without entropy = 2980.03139513 energy(sigma->0) = 2979.98106788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.1958: real time 0.1958 SETDIJ: cpu time 0.0763: real time 0.0763 EDDAV: cpu time 142.5203: real time 142.5754 DOS: cpu time 0.0050: real time 0.0050 CHARGE: cpu time 0.6788: real time 0.6862 MIXING: cpu time 0.0201: real time 0.0201 -------------------------------------------- LOOP: cpu time 143.4969: real time 143.5593 eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.1561890E+03 (-0.4059336E+01) number of electron 1526.0005991 magnetization augmentation part 291.8941750 magnetization Broyden mixing: rms(total) = 0.65854E+02 rms(broyden)= 0.65854E+02 rms(prec ) = 0.68469E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4984 2.1663 0.8846 0.8846 0.2926 0.3701 0.3701 0.3400 0.3400 0.3529 0.3529 0.2619 0.2619 0.2093 0.2093 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -668314.95776488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7214.61679101 PAW double counting = 484767.49447259 -483038.98517550 entropy T*S EENTRO = -0.06990161 eigenvalues EBANDS = -36346.05278767 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3136.14491044 eV energy without entropy = 3136.21481204 energy(sigma->0) = 3136.16821097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.2348: real time 0.2347 SETDIJ: cpu time 0.0846: real time 0.0846 EDDAV: cpu time 139.9532: real time 140.0168 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.6912: real time 0.7014 MIXING: cpu time 0.0360: real time 0.0360 -------------------------------------------- LOOP: cpu time 141.0046: real time 141.0782 eigenvalue-minimisations : 8936 total energy-change (2. order) : 0.3091936E+03 (-0.8734124E+01) number of electron 1526.0005468 magnetization augmentation part 290.8419901 magnetization Broyden mixing: rms(total) = 0.60401E+02 rms(broyden)= 0.60401E+02 rms(prec ) = 0.62532E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5259 2.2249 1.0861 1.0861 0.2926 0.3705 0.3705 0.4773 0.4773 0.3096 0.3096 0.2840 0.2840 0.2628 0.2205 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -669556.01682254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7215.08543241 PAW double counting = 482433.71437425 -480720.94778490 entropy T*S EENTRO = -0.05668854 eigenvalues EBANDS = -34780.53925010 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3445.33853708 eV energy without entropy = 3445.39522562 energy(sigma->0) = 3445.35743326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.3660: real time 0.3659 SETDIJ: cpu time 0.1044: real time 0.1044 EDDAV: cpu time 148.0806: real time 148.1403 DOS: cpu time 0.0051: real time 0.0051 CHARGE: cpu time 0.9824: real time 0.9905 MIXING: cpu time 0.0265: real time 0.0265 -------------------------------------------- LOOP: cpu time 149.5657: real time 149.6335 eigenvalue-minimisations : 9288 total energy-change (2. order) : 0.2307223E+03 (-0.1033804E+02) number of electron 1526.0005895 magnetization augmentation part 288.2872615 magnetization Broyden mixing: rms(total) = 0.52304E+02 rms(broyden)= 0.52303E+02 rms(prec ) = 0.54741E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5497 2.0796 1.3008 1.3008 0.2926 0.6288 0.6288 0.3687 0.3687 0.3145 0.3145 0.3196 0.3196 0.2686 0.2686 0.2128 0.1791 0.1791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -670156.29376201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7216.25647944 PAW double counting = 487670.19001699 -485972.25685339 entropy T*S EENTRO = -0.09201814 eigenvalues EBANDS = -33935.84228224 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3676.06085716 eV energy without entropy = 3676.15287530 energy(sigma->0) = 3676.09152987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 0.1922: real time 0.1922 SETDIJ: cpu time 0.0787: real time 0.0786 EDDAV: cpu time 156.9224: real time 156.9942 DOS: cpu time 0.0082: real time 0.0082 CHARGE: cpu time 0.7218: real time 0.7308 MIXING: cpu time 0.0225: real time 0.0225 -------------------------------------------- LOOP: cpu time 157.9464: real time 158.0270 eigenvalue-minimisations : 10012 total energy-change (2. order) : 0.1662228E+03 (-0.2126314E+02) number of electron 1526.0005733 magnetization augmentation part 289.0240547 magnetization Broyden mixing: rms(total) = 0.44260E+02 rms(broyden)= 0.44260E+02 rms(prec ) = 0.46770E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5366 2.0821 1.3455 1.3455 0.2926 0.6294 0.6294 0.3685 0.3685 0.3148 0.3148 0.3268 0.3268 0.2666 0.2666 0.2401 0.2063 0.1674 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -672184.45350077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.80073515 PAW double counting = 483197.47836414 -481508.22814942 entropy T*S EENTRO = 0.05721522 eigenvalues EBANDS = -31735.47024611 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3842.28369472 eV energy without entropy = 3842.22647950 energy(sigma->0) = 3842.26462298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 0.2981: real time 0.2981 SETDIJ: cpu time 0.0967: real time 0.0967 EDDAV: cpu time 153.7030: real time 153.7542 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.6685: real time 0.6756 MIXING: cpu time 0.0233: real time 0.0233 -------------------------------------------- LOOP: cpu time 154.7957: real time 154.8538 eigenvalue-minimisations : 9920 total energy-change (2. order) : 0.1014646E+03 (-0.1413336E+02) number of electron 1526.0005309 magnetization augmentation part 285.4643481 magnetization Broyden mixing: rms(total) = 0.37062E+02 rms(broyden)= 0.37061E+02 rms(prec ) = 0.38070E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5296 2.1012 1.3815 1.3815 0.2926 0.5907 0.5907 0.3681 0.3681 0.3638 0.3638 0.3074 0.3074 0.2841 0.2841 0.2582 0.2582 0.2139 0.1737 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -672214.64156738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7221.33467048 PAW double counting = 483103.47294165 -481414.68212599 entropy T*S EENTRO = -0.08462409 eigenvalues EBANDS = -31605.75026510 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3943.74830607 eV energy without entropy = 3943.83293016 energy(sigma->0) = 3943.77651410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 0.2348: real time 0.2348 SETDIJ: cpu time 0.0919: real time 0.0918 EDDAV: cpu time 149.7744: real time 149.8690 DOS: cpu time 0.0041: real time 0.0041 CHARGE: cpu time 0.8902: real time 0.8993 MIXING: cpu time 0.0321: real time 0.0321 -------------------------------------------- LOOP: cpu time 151.0281: real time 151.1316 eigenvalue-minimisations : 9592 total energy-change (2. order) :-0.1150131E+02 (-0.2683909E+01) number of electron 1526.0005376 magnetization augmentation part 286.1839394 magnetization Broyden mixing: rms(total) = 0.36359E+02 rms(broyden)= 0.36359E+02 rms(prec ) = 0.37640E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5289 2.0737 1.4222 1.4222 0.2926 0.5200 0.5200 0.5140 0.5140 0.3687 0.3687 0.3124 0.3124 0.3152 0.3152 0.2624 0.2624 0.2330 0.2093 0.1698 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -672393.88601462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7220.13776437 PAW double counting = 483575.32340128 -481894.47085096 entropy T*S EENTRO = -0.04341047 eigenvalues EBANDS = -31428.91317174 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3932.24699435 eV energy without entropy = 3932.29040482 energy(sigma->0) = 3932.26146450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 0.1895: real time 0.1895 SETDIJ: cpu time 0.0730: real time 0.0730 EDDAV: cpu time 142.5040: real time 142.5594 DOS: cpu time 0.0045: real time 0.0045 CHARGE: cpu time 0.6675: real time 0.6773 MIXING: cpu time 0.0269: real time 0.0269 -------------------------------------------- LOOP: cpu time 143.4662: real time 143.5311 eigenvalue-minimisations : 9120 total energy-change (2. order) : 0.2618475E+02 (-0.7031866E+00) number of electron 1526.0005333 magnetization augmentation part 285.7250522 magnetization Broyden mixing: rms(total) = 0.35403E+02 rms(broyden)= 0.35403E+02 rms(prec ) = 0.36590E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5565 2.0059 1.5330 1.5330 0.7319 0.7319 0.2926 0.5994 0.5994 0.3686 0.3686 0.3132 0.3132 0.3550 0.3550 0.2773 0.2773 0.2358 0.2358 0.2178 0.1712 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -672571.36361093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7219.96799076 PAW double counting = 480252.94431472 -478577.29886466 entropy T*S EENTRO = -0.05153708 eigenvalues EBANDS = -31219.86582824 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3958.43174108 eV energy without entropy = 3958.48327816 energy(sigma->0) = 3958.44892010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 0.2313: real time 0.2313 SETDIJ: cpu time 0.0842: real time 0.0842 EDDAV: cpu time 139.2058: real time 139.2610 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.6913: real time 0.7037 MIXING: cpu time 0.0231: real time 0.0231 -------------------------------------------- LOOP: cpu time 140.2403: real time 140.3079 eigenvalue-minimisations : 8872 total energy-change (2. order) : 0.3280734E+02 (-0.1238048E+01) number of electron 1526.0005243 magnetization augmentation part 284.9613005 magnetization Broyden mixing: rms(total) = 0.33603E+02 rms(broyden)= 0.33603E+02 rms(prec ) = 0.34361E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5821 1.9927 1.6894 1.6894 0.9102 0.9102 0.2926 0.6581 0.6581 0.3686 0.3686 0.3857 0.3857 0.3129 0.3129 0.2827 0.2827 0.2612 0.2612 0.2309 0.2098 0.1709 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -672897.70078191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7220.74490544 PAW double counting = 470785.98583817 -469116.02924411 entropy T*S EENTRO = 0.03124384 eigenvalues EBANDS = -30855.89215830 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3991.23907964 eV energy without entropy = 3991.20783579 energy(sigma->0) = 3991.22866502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 0.1850: real time 0.1850 SETDIJ: cpu time 0.0750: real time 0.0750 EDDAV: cpu time 139.3486: real time 139.4110 DOS: cpu time 0.0037: real time 0.0037 CHARGE: cpu time 0.6588: real time 0.6671 MIXING: cpu time 0.0276: real time 0.0276 -------------------------------------------- LOOP: cpu time 140.2993: real time 140.3699 eigenvalue-minimisations : 8832 total energy-change (2. order) : 0.1795798E+02 (-0.9897907E+00) number of electron 1526.0005169 magnetization augmentation part 284.6379053 magnetization Broyden mixing: rms(total) = 0.34034E+02 rms(broyden)= 0.34034E+02 rms(prec ) = 0.34875E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6197 1.9227 1.9227 2.0283 1.0526 1.0526 0.7317 0.7317 0.2926 0.3686 0.3686 0.4530 0.4530 0.3128 0.3128 0.3435 0.3435 0.2698 0.2698 0.2340 0.2340 0.2117 0.1712 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -673445.07808940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7221.72288005 PAW double counting = 462966.09478487 -461303.61775641 entropy T*S EENTRO = -0.07379124 eigenvalues EBANDS = -30283.95024494 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4009.19705943 eV energy without entropy = 4009.27085067 energy(sigma->0) = 4009.22165651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 0.2147: real time 0.2146 SETDIJ: cpu time 0.0911: real time 0.0911 EDDAV: cpu time 135.4534: real time 135.5160 DOS: cpu time 0.0043: real time 0.0043 CHARGE: cpu time 0.6751: real time 0.6824 MIXING: cpu time 0.0292: real time 0.0292 -------------------------------------------- LOOP: cpu time 136.4684: real time 136.5381 eigenvalue-minimisations : 8720 total energy-change (2. order) : 0.2502578E+02 (-0.3348808E+01) number of electron 1526.0005135 magnetization augmentation part 284.1984454 magnetization Broyden mixing: rms(total) = 0.33029E+02 rms(broyden)= 0.33028E+02 rms(prec ) = 0.33971E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6240 2.1054 1.9575 1.9575 1.1008 1.1008 0.7892 0.7892 0.2926 0.3686 0.3686 0.4864 0.4864 0.3129 0.3129 0.3529 0.3529 0.2731 0.2731 0.2717 0.2344 0.2344 0.2117 0.1711 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -674111.47104413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7222.16271190 PAW double counting = 452234.65117867 -450584.26605030 entropy T*S EENTRO = 0.14035391 eigenvalues EBANDS = -29581.09358630 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4034.22284025 eV energy without entropy = 4034.08248634 energy(sigma->0) = 4034.17605561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 0.2631: real time 0.2630 SETDIJ: cpu time 0.0976: real time 0.0976 EDDAV: cpu time 139.8382: real time 139.8859 DOS: cpu time 0.0073: real time 0.0073 CHARGE: cpu time 0.8842: real time 0.8918 MIXING: cpu time 0.0286: real time 0.0286 -------------------------------------------- LOOP: cpu time 141.1195: real time 141.1747 eigenvalue-minimisations : 9088 total energy-change (2. order) : 0.2324383E+02 (-0.1542992E+01) number of electron 1526.0004974 magnetization augmentation part 283.0792880 magnetization Broyden mixing: rms(total) = 0.31696E+02 rms(broyden)= 0.31696E+02 rms(prec ) = 0.32271E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6128 2.1035 1.9590 1.9590 1.1262 1.1262 0.7999 0.7999 0.2926 0.3686 0.3686 0.4952 0.4952 0.3129 0.3129 0.3502 0.3502 0.2723 0.2723 0.2633 0.2633 0.2371 0.2371 0.2120 0.1711 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -674652.86024844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7225.12276816 PAW double counting = 447495.56426209 -445842.85351447 entropy T*S EENTRO = 0.13305462 eigenvalues EBANDS = -29021.73893035 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4057.46666810 eV energy without entropy = 4057.33361348 energy(sigma->0) = 4057.42231656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- POTLOK: cpu time 0.1885: real time 0.1884 SETDIJ: cpu time 0.0729: real time 0.0729 EDDAV: cpu time 145.3198: real time 145.3727 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.6893: real time 0.6987 MIXING: cpu time 0.0328: real time 0.0328 -------------------------------------------- LOOP: cpu time 146.3081: real time 146.3704 eigenvalue-minimisations : 9568 total energy-change (2. order) : 0.1136934E+02 (-0.3706456E+00) number of electron 1526.0004923 magnetization augmentation part 282.5661952 magnetization Broyden mixing: rms(total) = 0.31489E+02 rms(broyden)= 0.31489E+02 rms(prec ) = 0.32015E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6174 2.1836 2.0230 2.0230 1.1332 1.1332 0.8131 0.8131 0.2926 0.3686 0.3686 0.4703 0.4703 0.4349 0.4349 0.3128 0.3128 0.3520 0.3520 0.2722 0.2722 0.2357 0.2357 0.2105 0.1711 0.1711 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -674784.24205473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7225.80360276 PAW double counting = 445509.36344384 -443856.29851489 entropy T*S EENTRO = 0.03234227 eigenvalues EBANDS = -28879.92208514 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4068.83601062 eV energy without entropy = 4068.80366834 energy(sigma->0) = 4068.82522986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- POTLOK: cpu time 0.2278: real time 0.2277 SETDIJ: cpu time 0.1048: real time 0.1048 EDDAV: cpu time 136.6263: real time 136.6880 DOS: cpu time 0.0046: real time 0.0046 CHARGE: cpu time 0.6540: real time 0.6615 MIXING: cpu time 0.0331: real time 0.0331 -------------------------------------------- LOOP: cpu time 137.6510: real time 137.7201 eigenvalue-minimisations : 8896 total energy-change (2. order) :-0.2755393E+02 (-0.1862962E+01) number of electron 1526.0005047 magnetization augmentation part 283.2316941 magnetization Broyden mixing: rms(total) = 0.32969E+02 rms(broyden)= 0.32969E+02 rms(prec ) = 0.33531E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6098 1.9975 1.9975 2.1009 1.1568 1.1568 0.8148 0.8148 0.2926 0.5566 0.5566 0.3686 0.3686 0.4747 0.4747 0.3129 0.3129 0.3675 0.3675 0.2732 0.2732 0.2687 0.2298 0.2298 0.2115 0.1711 0.1711 0.1429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -674406.37874832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7225.85189226 PAW double counting = 446002.70084103 -444344.22962271 entropy T*S EENTRO = -0.04773410 eigenvalues EBANDS = -29290.71382586 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4041.28207881 eV energy without entropy = 4041.32981291 energy(sigma->0) = 4041.29799018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- POTLOK: cpu time 0.1950: real time 0.1949 SETDIJ: cpu time 0.0774: real time 0.0774 EDDAV: cpu time 137.9483: real time 138.0021 DOS: cpu time 0.0046: real time 0.0046 CHARGE: cpu time 0.8709: real time 0.8790 MIXING: cpu time 0.0586: real time 0.0586 -------------------------------------------- LOOP: cpu time 139.1554: real time 139.2171 eigenvalue-minimisations : 8976 total energy-change (2. order) : 0.1655439E+02 (-0.3724565E+00) number of electron 1526.0004984 magnetization augmentation part 282.6654374 magnetization Broyden mixing: rms(total) = 0.33429E+02 rms(broyden)= 0.33429E+02 rms(prec ) = 0.33928E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6269 2.0397 2.0397 2.0867 1.1913 1.1913 0.8853 0.8853 0.7638 0.7638 0.2926 0.3686 0.3686 0.4936 0.4936 0.3129 0.3129 0.3669 0.3669 0.3476 0.2754 0.2754 0.2660 0.2262 0.2262 0.2111 0.1712 0.1712 0.1603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -674629.47066048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7226.86766857 PAW double counting = 441476.35860107 -439818.45230201 entropy T*S EENTRO = -0.02914464 eigenvalues EBANDS = -29051.53696707 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4057.83647194 eV energy without entropy = 4057.86561657 energy(sigma->0) = 4057.84618682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- POTLOK: cpu time 0.2317: real time 0.2317 SETDIJ: cpu time 0.1203: real time 0.1203 EDDAV: cpu time 138.2389: real time 138.3018 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.6763: real time 0.6855 MIXING: cpu time 0.0616: real time 0.0616 -------------------------------------------- LOOP: cpu time 139.3336: real time 139.4057 eigenvalue-minimisations : 9144 total energy-change (2. order) :-0.3365323E+02 (-0.9020528E+00) number of electron 1526.0005084 magnetization augmentation part 282.6475850 magnetization Broyden mixing: rms(total) = 0.36249E+02 rms(broyden)= 0.36249E+02 rms(prec ) = 0.36754E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6221 1.9345 1.9345 1.9015 1.3329 1.3329 0.9939 0.9939 0.8282 0.8282 0.2926 0.3686 0.3686 0.5041 0.5041 0.3129 0.3129 0.3757 0.3757 0.3177 0.3177 0.2754 0.2754 0.2321 0.2321 0.2117 0.1711 0.1711 0.1934 0.1469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -674565.12329819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7228.20191025 PAW double counting = 435368.94146430 -433708.55363976 entropy T*S EENTRO = -0.04831060 eigenvalues EBANDS = -29153.33416464 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4024.18323786 eV energy without entropy = 4024.23154846 energy(sigma->0) = 4024.19934139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: cpu time 0.2733: real time 0.2732 SETDIJ: cpu time 0.0993: real time 0.0993 EDDAV: cpu time 140.0162: real time 140.0903 DOS: cpu time 0.0047: real time 0.0047 CHARGE: cpu time 0.6694: real time 0.6803 MIXING: cpu time 0.0624: real time 0.0624 -------------------------------------------- LOOP: cpu time 141.1259: real time 141.2109 eigenvalue-minimisations : 9072 total energy-change (2. order) : 0.9974733E+01 (-0.4104128E+00) number of electron 1526.0005022 magnetization augmentation part 282.9281897 magnetization Broyden mixing: rms(total) = 0.38467E+02 rms(broyden)= 0.38467E+02 rms(prec ) = 0.39034E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6319 1.9475 1.9475 1.8241 1.5363 1.5363 1.0519 1.0519 0.8520 0.8520 0.2926 0.3686 0.3686 0.5074 0.5074 0.3129 0.3129 0.4001 0.4001 0.3550 0.3550 0.2710 0.2710 0.2394 0.2394 0.2243 0.2243 0.2097 0.1712 0.1712 0.1552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -674657.03571011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7228.56663618 PAW double counting = 429056.42301567 -427399.97204597 entropy T*S EENTRO = 0.04816173 eigenvalues EBANDS = -29047.97136314 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4034.15797087 eV energy without entropy = 4034.10980914 energy(sigma->0) = 4034.14191696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- POTLOK: cpu time 0.2608: real time 0.2607 SETDIJ: cpu time 0.1051: real time 0.1051 EDDAV: cpu time 134.4286: real time 134.4828 DOS: cpu time 0.0043: real time 0.0043 CHARGE: cpu time 0.6926: real time 0.7034 MIXING: cpu time 0.0407: real time 0.0407 -------------------------------------------- LOOP: cpu time 135.5328: real time 135.5977 eigenvalue-minimisations : 8560 total energy-change (2. order) :-0.1213015E+00 (-0.2906291E+00) number of electron 1526.0005055 magnetization augmentation part 282.3556045 magnetization Broyden mixing: rms(total) = 0.41602E+02 rms(broyden)= 0.41602E+02 rms(prec ) = 0.42086E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6371 1.9885 1.9885 2.0551 1.5069 1.5069 1.0677 1.0677 0.8621 0.8621 0.2926 0.3686 0.3686 0.5080 0.5080 0.4576 0.4576 0.3129 0.3129 0.3692 0.3692 0.2718 0.2718 0.2934 0.2934 0.1711 0.1711 0.2358 0.2257 0.2257 0.2090 0.1524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -674837.31904263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7230.59975672 PAW double counting = 421882.61250819 -420226.77145491 entropy T*S EENTRO = 0.07022773 eigenvalues EBANDS = -28869.25460220 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4034.03666941 eV energy without entropy = 4033.96644168 energy(sigma->0) = 4034.01326017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- POTLOK: cpu time 0.1943: real time 0.1942 SETDIJ: cpu time 0.1062: real time 0.1062 EDDAV: cpu time 141.0587: real time 141.1400 DOS: cpu time 0.0044: real time 0.0044 CHARGE: cpu time 0.8073: real time 0.8164 MIXING: cpu time 0.1282: real time 0.1282 -------------------------------------------- LOOP: cpu time 142.2998: real time 142.3900 eigenvalue-minimisations : 9104 total energy-change (2. order) :-0.1196101E+02 (-0.1797332E+00) number of electron 1526.0005063 magnetization augmentation part 282.6872904 magnetization Broyden mixing: rms(total) = 0.43520E+02 rms(broyden)= 0.43520E+02 rms(prec ) = 0.44073E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6312 2.0126 2.0126 2.0825 1.5043 1.5043 1.0752 1.0752 0.8706 0.8706 0.2926 0.5560 0.5560 0.3686 0.3686 0.4747 0.4747 0.3129 0.3129 0.3718 0.3718 0.3025 0.3025 0.2746 0.2746 0.2319 0.2319 0.2151 0.2151 0.1711 0.1711 0.1855 0.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -674754.20268231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7230.74427200 PAW double counting = 421074.45435041 -419419.33305772 entropy T*S EENTRO = 0.11841185 eigenvalues EBANDS = -28963.80491011 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4022.07566063 eV energy without entropy = 4021.95724878 energy(sigma->0) = 4022.03619001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- POTLOK: cpu time 0.1883: real time 0.1883 SETDIJ: cpu time 0.0730: real time 0.0730 EDDAV: cpu time 131.5808: real time 131.6355 DOS: cpu time 0.0047: real time 0.0047 CHARGE: cpu time 0.6151: real time 0.6263 MIXING: cpu time 0.0510: real time 0.0509 -------------------------------------------- LOOP: cpu time 132.5134: real time 132.5793 eigenvalue-minimisations : 9328 total energy-change (2. order) :-0.3014556E+01 (-0.2638890E-01) number of electron 1526.0005077 magnetization augmentation part 282.6340848 magnetization Broyden mixing: rms(total) = 0.44361E+02 rms(broyden)= 0.44361E+02 rms(prec ) = 0.44915E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6143 2.0106 2.0106 2.0869 1.5041 1.5041 1.0746 1.0746 0.8702 0.8702 0.2926 0.5581 0.5581 0.3686 0.3686 0.4752 0.4752 0.3129 0.3129 0.3728 0.3728 0.0548 0.3032 0.3032 0.2744 0.2744 0.2331 0.2331 0.1711 0.1711 0.2144 0.2144 0.1980 0.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -674759.33931381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7231.11031658 PAW double counting = 420292.30567414 -418637.42134199 entropy T*S EENTRO = 0.12280850 eigenvalues EBANDS = -28961.81631574 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4019.06110418 eV energy without entropy = 4018.93829568 energy(sigma->0) = 4019.02016801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- POTLOK: cpu time 0.2315: real time 0.2315 SETDIJ: cpu time 0.0838: real time 0.0838 EDDAV: cpu time 116.2351: real time 116.3013 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.6389: real time 0.6473 MIXING: cpu time 0.0489: real time 0.0489 -------------------------------------------- LOOP: cpu time 117.2442: real time 117.3187 eigenvalue-minimisations : 9320 total energy-change (2. order) : 0.3592508E+00 (-0.2459552E-02) number of electron 1526.0005075 magnetization augmentation part 282.6386508 magnetization Broyden mixing: rms(total) = 0.44280E+02 rms(broyden)= 0.44280E+02 rms(prec ) = 0.44834E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6100 2.0157 2.0157 2.0659 1.5056 1.5056 1.0798 1.0798 0.8696 0.8696 0.2926 0.5308 0.5308 0.3686 0.3686 0.4720 0.4720 0.3129 0.3129 0.2880 0.2880 0.3721 0.3721 0.2738 0.2738 0.3012 0.3012 0.1711 0.1711 0.2341 0.2341 0.2163 0.2163 0.2053 0.1535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -674760.96910050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7231.05926972 PAW double counting = 420373.07775886 -418718.18986832 entropy T*S EENTRO = 0.12246811 eigenvalues EBANDS = -28959.77944938 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4019.42035498 eV energy without entropy = 4019.29788688 energy(sigma->0) = 4019.37953228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- POTLOK: cpu time 0.1934: real time 0.1934 SETDIJ: cpu time 0.0752: real time 0.0752 EDDAV: cpu time 108.9073: real time 108.9665 DOS: cpu time 0.0045: real time 0.0045 CHARGE: cpu time 0.6652: real time 0.6729 MIXING: cpu time 0.0436: real time 0.0436 -------------------------------------------- LOOP: cpu time 109.8898: real time 109.9567 eigenvalue-minimisations : 8688 total energy-change (2. order) : 0.2720003E+01 (-0.3937122E-02) number of electron 1526.0005071 magnetization augmentation part 282.6327468 magnetization Broyden mixing: rms(total) = 0.43894E+02 rms(broyden)= 0.43894E+02 rms(prec ) = 0.44445E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6149 2.0188 2.0188 2.0782 1.5059 1.5059 1.0786 1.0786 0.8677 0.8677 0.2926 0.5465 0.5465 0.5474 0.5474 0.3686 0.3686 0.4771 0.4771 0.3129 0.3129 0.3758 0.3758 0.3302 0.2743 0.2743 0.2824 0.2356 0.2356 0.1712 0.1712 0.2105 0.2105 0.2028 0.2001 0.1529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -674771.36667096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7230.92007201 PAW double counting = 420821.40926849 -419166.66261290 entropy T*S EENTRO = 0.12536804 eigenvalues EBANDS = -28946.38434345 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4022.14035772 eV energy without entropy = 4022.01498968 energy(sigma->0) = 4022.09856837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- POTLOK: cpu time 0.1992: real time 0.1992 SETDIJ: cpu time 0.0797: real time 0.0796 EDDAV: cpu time 98.7963: real time 98.8554 DOS: cpu time 0.0044: real time 0.0044 CHARGE: cpu time 0.5763: real time 0.5863 MIXING: cpu time 0.0488: real time 0.0488 -------------------------------------------- LOOP: cpu time 99.7051: real time 99.7741 eigenvalue-minimisations : 9144 total energy-change (2. order) : 0.3916943E+01 (-0.1180272E-01) number of electron 1526.0005059 magnetization augmentation part 282.5956021 magnetization Broyden mixing: rms(total) = 0.43244E+02 rms(broyden)= 0.43244E+02 rms(prec ) = 0.43789E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6221 2.0138 2.0138 2.0908 1.5110 1.5110 1.0729 1.0729 0.8102 0.8102 0.8644 0.8644 0.2926 0.5650 0.5650 0.3686 0.3686 0.4808 0.4808 0.3129 0.3129 0.3745 0.3745 0.3197 0.2974 0.2744 0.2744 0.2503 0.2503 0.1711 0.1711 0.2299 0.2299 0.2175 0.2175 0.2064 0.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -674786.96840391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7230.74246536 PAW double counting = 421543.67680464 -419888.88902210 entropy T*S EENTRO = 0.12196086 eigenvalues EBANDS = -28926.72578022 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4026.05730113 eV energy without entropy = 4025.93534027 energy(sigma->0) = 4026.01664751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- POTLOK: cpu time 0.2194: real time 0.2193 SETDIJ: cpu time 0.0839: real time 0.0839 EDDAV: cpu time 96.9201: real time 96.9770 DOS: cpu time 0.0028: real time 0.0028 CHARGE: cpu time 0.5523: real time 0.5601 MIXING: cpu time 0.0404: real time 0.0404 -------------------------------------------- LOOP: cpu time 97.8193: real time 97.8839 eigenvalue-minimisations : 9128 total energy-change (2. order) :-0.1269747E+00 (-0.9283890E-03) number of electron 1526.0005059 magnetization augmentation part 282.5954662 magnetization Broyden mixing: rms(total) = 0.43263E+02 rms(broyden)= 0.43263E+02 rms(prec ) = 0.43808E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6137 2.0082 2.0082 2.0662 1.5242 1.5242 1.0715 1.0715 0.9054 0.9054 0.8649 0.8649 0.2926 0.5688 0.5688 0.3686 0.3686 0.4804 0.4804 0.3129 0.3129 0.3725 0.3725 0.3084 0.3084 0.2727 0.2727 0.2740 0.2740 0.1711 0.1711 0.2282 0.2282 0.2196 0.2196 0.2058 0.1532 0.0870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -674786.55798742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7230.75236872 PAW double counting = 421517.94979328 -419863.17762152 entropy T*S EENTRO = 0.12177340 eigenvalues EBANDS = -28927.25727649 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4025.93032647 eV energy without entropy = 4025.80855307 energy(sigma->0) = 4025.88973534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- POTLOK: cpu time 0.1668: real time 0.1667 SETDIJ: cpu time 0.0482: real time 0.0482 EDDAV: cpu time 96.0391: real time 96.0947 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5357: real time 0.5444 MIXING: cpu time 0.0455: real time 0.0455 -------------------------------------------- LOOP: cpu time 96.8392: real time 96.9036 eigenvalue-minimisations : 8976 total energy-change (2. order) :-0.1729213E+01 (-0.1134325E-02) number of electron 1526.0005064 magnetization augmentation part 282.6124042 magnetization Broyden mixing: rms(total) = 0.43539E+02 rms(broyden)= 0.43539E+02 rms(prec ) = 0.44090E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6510 2.0388 2.0388 2.1421 1.5093 1.5163 1.5163 1.1349 1.1349 0.9227 0.9227 0.8493 0.8493 0.2926 0.5882 0.5882 0.3686 0.3686 0.4941 0.4941 0.3129 0.3129 0.3844 0.3844 0.3569 0.3569 0.2750 0.2750 0.2487 0.2487 0.2506 0.1711 0.1711 0.2223 0.2223 0.2117 0.2044 0.2044 0.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -674784.34131396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7230.80277331 PAW double counting = 421060.96928837 -419406.34628760 entropy T*S EENTRO = 0.12390822 eigenvalues EBANDS = -28931.10653179 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4024.20111305 eV energy without entropy = 4024.07720483 energy(sigma->0) = 4024.15981031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- POTLOK: cpu time 0.3343: real time 0.3343 SETDIJ: cpu time 0.0470: real time 0.0470 EDDAV: cpu time 97.5068: real time 97.5533 DOS: cpu time 0.0031: real time 0.0031 CHARGE: cpu time 0.5311: real time 0.5391 MIXING: cpu time 0.0463: real time 0.0463 -------------------------------------------- LOOP: cpu time 98.4691: real time 98.5235 eigenvalue-minimisations : 8928 total energy-change (2. order) : 0.3827459E+01 (-0.1058278E+00) number of electron 1526.0005049 magnetization augmentation part 282.3628727 magnetization Broyden mixing: rms(total) = 0.42066E+02 rms(broyden)= 0.42066E+02 rms(prec ) = 0.42584E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6622 2.2117 2.0548 2.0548 2.1514 1.5091 1.5091 1.1822 1.1822 0.9360 0.9360 0.8475 0.8475 0.2926 0.5967 0.5967 0.3686 0.3686 0.4979 0.4979 0.3129 0.3129 0.3873 0.3873 0.3626 0.3626 0.2737 0.2737 0.2574 0.2574 0.1711 0.1711 0.2373 0.2209 0.2209 0.2176 0.2067 0.1989 0.1989 0.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -674851.32547167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7230.58339233 PAW double counting = 423242.52273793 -421587.18894531 entropy T*S EENTRO = 0.06456565 eigenvalues EBANDS = -28860.72698294 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4028.02857250 eV energy without entropy = 4027.96400685 energy(sigma->0) = 4028.00705062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- POTLOK: cpu time 0.1758: real time 0.1757 SETDIJ: cpu time 0.0489: real time 0.0489 EDDAV: cpu time 97.4787: real time 97.5621 DOS: cpu time 0.0028: real time 0.0028 CHARGE: cpu time 0.5435: real time 0.5512 MIXING: cpu time 0.0429: real time 0.0429 -------------------------------------------- LOOP: cpu time 98.2931: real time 98.3841 eigenvalue-minimisations : 8888 total energy-change (2. order) : 0.3600939E+02 (-0.7817665E+00) number of electron 1526.0004954 magnetization augmentation part 281.9925436 magnetization Broyden mixing: rms(total) = 0.36249E+02 rms(broyden)= 0.36249E+02 rms(prec ) = 0.36681E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7026 3.6255 2.0912 2.0912 2.1183 1.5054 1.5054 1.2430 1.2430 0.9836 0.9836 0.8577 0.8577 0.2926 0.6135 0.6135 0.3686 0.3686 0.4904 0.4904 0.3129 0.3129 0.4221 0.4221 0.3774 0.3774 0.3410 0.3410 0.2750 0.2750 0.2446 0.2446 0.2516 0.1711 0.1711 0.2222 0.2222 0.2108 0.2057 0.2057 0.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -675049.66562971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7229.21597056 PAW double counting = 430428.08948781 -428773.17912205 entropy T*S EENTRO = -0.09831103 eigenvalues EBANDS = -28624.42371013 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4064.03796195 eV energy without entropy = 4064.13627298 energy(sigma->0) = 4064.07073229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- POTLOK: cpu time 0.1872: real time 0.1872 SETDIJ: cpu time 0.0678: real time 0.0678 EDDAV: cpu time 100.8303: real time 100.9084 DOS: cpu time 0.0038: real time 0.0038 CHARGE: cpu time 0.6095: real time 0.6164 MIXING: cpu time 0.0449: real time 0.0449 -------------------------------------------- LOOP: cpu time 101.7441: real time 101.8290 eigenvalue-minimisations : 9304 total energy-change (2. order) : 0.3139394E+02 (-0.1194224E+01) number of electron 1526.0004890 magnetization augmentation part 281.9692497 magnetization Broyden mixing: rms(total) = 0.27143E+02 rms(broyden)= 0.27142E+02 rms(prec ) = 0.27486E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7121 4.3190 2.0983 2.0983 2.0913 1.5151 1.5151 1.2271 1.2271 1.0088 1.0088 0.8639 0.8639 0.2926 0.6231 0.6231 0.3686 0.3686 0.4752 0.4752 0.4926 0.4926 0.3129 0.3129 0.3827 0.3827 0.3476 0.3476 0.2752 0.2752 0.2465 0.2465 0.2496 0.1711 0.1711 0.2211 0.2211 0.2112 0.2056 0.2069 0.2069 0.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -675110.38758307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7226.59336680 PAW double counting = 446406.47637287 -444747.53292740 entropy T*S EENTRO = -0.05262180 eigenvalues EBANDS = -28533.76397801 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4095.43190589 eV energy without entropy = 4095.48452769 energy(sigma->0) = 4095.44944649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- POTLOK: cpu time 0.1456: real time 0.1455 SETDIJ: cpu time 0.0491: real time 0.0491 EDDAV: cpu time 101.9723: real time 102.0338 DOS: cpu time 0.0051: real time 0.0051 CHARGE: cpu time 0.5457: real time 0.5534 MIXING: cpu time 0.0450: real time 0.0450 -------------------------------------------- LOOP: cpu time 102.7632: real time 102.8324 eigenvalue-minimisations : 9544 total energy-change (2. order) : 0.1237098E+02 (-0.4856540E+00) number of electron 1526.0004902 magnetization augmentation part 282.1607508 magnetization Broyden mixing: rms(total) = 0.21527E+02 rms(broyden)= 0.21527E+02 rms(prec ) = 0.21911E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6990 4.0947 2.0971 2.0971 2.1154 1.5085 1.5085 1.2322 1.2322 1.0066 1.0066 0.8665 0.8665 0.2926 0.6306 0.6306 0.3686 0.3686 0.2852 0.4978 0.4978 0.4864 0.4864 0.3129 0.3129 0.3833 0.3833 0.3480 0.3480 0.2745 0.2745 0.2419 0.2419 0.1711 0.1711 0.2451 0.2451 0.2217 0.2217 0.2104 0.2100 0.2100 0.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -675136.25958375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7224.55875985 PAW double counting = 458349.55720273 -456687.12782528 entropy T*S EENTRO = 0.01689807 eigenvalues EBANDS = -28497.04183913 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4107.80288899 eV energy without entropy = 4107.78599092 energy(sigma->0) = 4107.79725630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- POTLOK: cpu time 0.1465: real time 0.1464 SETDIJ: cpu time 0.0493: real time 0.0493 EDDAV: cpu time 101.4289: real time 101.4828 DOS: cpu time 0.0043: real time 0.0043 CHARGE: cpu time 0.5511: real time 0.5613 MIXING: cpu time 0.0484: real time 0.0484 -------------------------------------------- LOOP: cpu time 102.2289: real time 102.2930 eigenvalue-minimisations : 9640 total energy-change (2. order) : 0.2209355E+01 (-0.5057401E-01) number of electron 1526.0004902 magnetization augmentation part 282.0888417 magnetization Broyden mixing: rms(total) = 0.20990E+02 rms(broyden)= 0.20990E+02 rms(prec ) = 0.21375E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6860 4.0013 2.0963 2.0963 2.1269 1.5045 1.5045 1.2427 1.2427 1.0059 1.0059 0.8650 0.8650 0.2926 0.4041 0.6305 0.6305 0.3686 0.3686 0.5036 0.5036 0.4865 0.4865 0.3129 0.3129 0.3833 0.3833 0.3494 0.3494 0.2746 0.2746 0.0835 0.2419 0.2419 0.1711 0.1711 0.2430 0.2430 0.2212 0.2212 0.2113 0.2113 0.2102 0.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -675164.98204112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7224.47866450 PAW double counting = 459115.74213653 -457453.25705061 entropy T*S EENTRO = 0.02232207 eigenvalues EBANDS = -28466.09106415 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4110.01224373 eV energy without entropy = 4109.98992166 energy(sigma->0) = 4110.00480304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- POTLOK: cpu time 0.1449: real time 0.1449 SETDIJ: cpu time 0.0497: real time 0.0497 EDDAV: cpu time 99.4957: real time 99.5573 DOS: cpu time 0.0060: real time 0.0060 CHARGE: cpu time 0.5935: real time 0.6035 MIXING: cpu time 0.0537: real time 0.0536 -------------------------------------------- LOOP: cpu time 100.3440: real time 100.4155 eigenvalue-minimisations : 9392 total energy-change (2. order) : 0.1952060E+01 (-0.1276806E-01) number of electron 1526.0004899 magnetization augmentation part 282.0950198 magnetization Broyden mixing: rms(total) = 0.20375E+02 rms(broyden)= 0.20375E+02 rms(prec ) = 0.20759E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6926 3.7523 2.0908 2.0908 2.1385 1.5021 1.5021 1.2182 1.2182 0.9943 0.9943 0.7515 0.7515 0.8604 0.8604 0.2926 0.6295 0.6295 0.3686 0.3686 0.5295 0.5295 0.4843 0.4843 0.3129 0.3129 0.3849 0.3849 0.3545 0.3545 0.2740 0.2740 0.2378 0.2378 0.2561 0.2561 0.1711 0.1711 0.2239 0.2239 0.2261 0.2110 0.2052 0.2052 0.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -675169.78480377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7224.28723205 PAW double counting = 460248.64889910 -458586.08446159 entropy T*S EENTRO = 0.02380019 eigenvalues EBANDS = -28459.22563835 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4111.96430411 eV energy without entropy = 4111.94050393 energy(sigma->0) = 4111.95637072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- POTLOK: cpu time 0.1585: real time 0.1584 SETDIJ: cpu time 0.0537: real time 0.0537 EDDAV: cpu time 93.2709: real time 93.3199 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5349: real time 0.5434 MIXING: cpu time 0.0516: real time 0.0516 -------------------------------------------- LOOP: cpu time 94.0735: real time 94.1310 eigenvalue-minimisations : 8712 total energy-change (2. order) :-0.9088422E+00 (-0.7123857E-02) number of electron 1526.0004902 magnetization augmentation part 282.1359998 magnetization Broyden mixing: rms(total) = 0.20576E+02 rms(broyden)= 0.20576E+02 rms(prec ) = 0.20961E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6223 2.3476 1.9562 1.9562 1.5544 1.5544 1.0327 1.0327 0.3719 0.6878 0.6878 0.9099 0.9099 0.7408 0.7408 0.7271 0.4768 0.4768 0.5826 0.5826 0.2512 0.2512 0.0660 0.4199 0.4199 0.4143 0.4143 0.1412 0.1412 0.3172 0.3172 0.2742 0.2742 0.3073 0.2577 0.2577 0.1863 0.1992 0.2246 0.2183 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -675145.69356327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7224.29204093 PAW double counting = 459864.30345262 -458201.53808609 entropy T*S EENTRO = 0.01716798 eigenvalues EBANDS = -28484.42482673 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4111.05546193 eV energy without entropy = 4111.03829396 energy(sigma->0) = 4111.04973927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- POTLOK: cpu time 0.1836: real time 0.1835 SETDIJ: cpu time 0.1231: real time 0.1230 EDDAV: cpu time 97.5462: real time 97.6205 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.5333: real time 0.5425 MIXING: cpu time 0.0511: real time 0.0510 -------------------------------------------- LOOP: cpu time 98.4416: real time 98.5251 eigenvalue-minimisations : 9144 total energy-change (2. order) :-0.1346263E+01 (-0.9776281E+01) number of electron 1526.0004868 magnetization augmentation part 283.1108758 magnetization Broyden mixing: rms(total) = 0.69925E+01 rms(broyden)= 0.69907E+01 rms(prec ) = 0.97425E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6071 2.3267 1.9566 1.9566 1.5473 1.5473 1.0358 1.0358 0.3897 0.6829 0.6829 0.9109 0.9109 0.7380 0.7380 0.7291 0.4682 0.4682 0.5866 0.5866 0.0280 0.2509 0.2509 0.4198 0.4198 0.4156 0.4156 0.0729 0.1391 0.1391 0.3174 0.3174 0.2735 0.2735 0.3071 0.2567 0.2567 0.1861 0.1992 0.2250 0.2183 0.2098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -675438.53402313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7216.64892106 PAW double counting = 523887.30606390 -522215.55866457 entropy T*S EENTRO = -0.11929500 eigenvalues EBANDS = -28194.13308013 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4109.70919863 eV energy without entropy = 4109.82849363 energy(sigma->0) = 4109.74896363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- POTLOK: cpu time 0.1828: real time 0.1828 SETDIJ: cpu time 0.0486: real time 0.0486 EDDAV: cpu time 100.3559: real time 100.4036 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5289: real time 0.5394 MIXING: cpu time 0.0474: real time 0.0474 -------------------------------------------- LOOP: cpu time 101.1676: real time 101.2257 eigenvalue-minimisations : 9536 total energy-change (2. order) :-0.1787725E+01 (-0.2036173E+01) number of electron 1526.0004868 magnetization augmentation part 283.4024537 magnetization Broyden mixing: rms(total) = 0.76358E+01 rms(broyden)= 0.76357E+01 rms(prec ) = 0.10221E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5907 2.2960 1.9405 1.9405 1.4978 1.4978 1.0272 1.0272 0.6890 0.6890 0.9097 0.9097 0.3123 0.7402 0.7402 0.7326 0.5866 0.5866 0.4685 0.4685 0.0999 0.0999 0.4418 0.4418 0.2550 0.2550 0.4025 0.4025 0.0725 0.3003 0.3003 0.2672 0.2672 0.1453 0.1453 0.3081 0.1861 0.2418 0.2418 0.2442 0.2239 0.1995 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -675431.66194885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7216.72409877 PAW double counting = 523743.18909548 -522071.30830507 entropy T*S EENTRO = -0.11665568 eigenvalues EBANDS = -28203.00408782 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4107.92147333 eV energy without entropy = 4108.03812901 energy(sigma->0) = 4107.96035856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- POTLOK: cpu time 0.1499: real time 0.1499 SETDIJ: cpu time 0.0498: real time 0.0498 EDDAV: cpu time 105.3182: real time 105.3756 DOS: cpu time 0.0060: real time 0.0060 CHARGE: cpu time 0.5379: real time 0.5467 MIXING: cpu time 0.0486: real time 0.0486 -------------------------------------------- LOOP: cpu time 106.1109: real time 106.1770 eigenvalue-minimisations : 9968 total energy-change (2. order) : 0.1482041E-01 (-0.8010548E-01) number of electron 1526.0004870 magnetization augmentation part 283.4075341 magnetization Broyden mixing: rms(total) = 0.76015E+01 rms(broyden)= 0.76015E+01 rms(prec ) = 0.10193E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5778 2.2832 1.9469 1.9469 1.5710 1.3547 1.0258 1.0258 0.6887 0.6887 0.9145 0.9145 0.7430 0.7430 0.3294 0.7677 0.5880 0.5880 0.4626 0.4626 0.0417 0.4431 0.4431 0.1031 0.1031 0.2553 0.2553 0.4010 0.4010 0.0744 0.3010 0.3010 0.2642 0.2642 0.1452 0.1452 0.3081 0.1883 0.2406 0.2406 0.2460 0.2236 0.1994 0.2098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -675433.57609851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7216.72493527 PAW double counting = 523661.76102610 -521989.90963025 entropy T*S EENTRO = -0.11455370 eigenvalues EBANDS = -28201.04866168 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4107.93629374 eV energy without entropy = 4108.05084743 energy(sigma->0) = 4107.97447830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- POTLOK: cpu time 0.1454: real time 0.1453 SETDIJ: cpu time 0.0477: real time 0.0477 EDDAV: cpu time 105.0111: real time 105.0696 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5473: real time 0.5572 MIXING: cpu time 0.0510: real time 0.0510 -------------------------------------------- LOOP: cpu time 105.8066: real time 105.8749 eigenvalue-minimisations : 9964 total energy-change (2. order) :-0.1265877E+01 (-0.1944167E-01) number of electron 1526.0004870 magnetization augmentation part 283.4122132 magnetization Broyden mixing: rms(total) = 0.77711E+01 rms(broyden)= 0.77711E+01 rms(prec ) = 0.10372E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5709 2.2852 1.9079 1.9079 1.5583 1.3962 1.0191 1.0191 0.6733 0.6733 0.8838 0.8838 0.8035 0.8035 0.7684 0.2960 0.5931 0.5931 0.1490 0.4704 0.4704 0.4644 0.4644 0.1714 0.1714 0.2891 0.2891 0.0287 0.3839 0.3839 0.0966 0.1613 0.1613 0.2941 0.2941 0.2314 0.2314 0.3001 0.1884 0.2409 0.2409 0.1998 0.2368 0.2291 0.2128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -675447.64064212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7216.76808357 PAW double counting = 523573.43829655 -521902.04535656 entropy T*S EENTRO = -0.13158230 eigenvalues EBANDS = -28187.81765901 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4106.67041664 eV energy without entropy = 4106.80199893 energy(sigma->0) = 4106.71427740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- POTLOK: cpu time 0.1738: real time 0.1738 SETDIJ: cpu time 0.0791: real time 0.0791 EDDAV: cpu time 99.5371: real time 99.6042 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5581: real time 0.5657 MIXING: cpu time 0.0576: real time 0.0576 -------------------------------------------- LOOP: cpu time 100.4097: real time 100.4843 eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.1892266E+00 (-0.3211215E-01) number of electron 1526.0004880 magnetization augmentation part 283.5470763 magnetization Broyden mixing: rms(total) = 0.77747E+01 rms(broyden)= 0.77747E+01 rms(prec ) = 0.10488E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5858 2.4524 2.1518 1.6464 1.6464 1.1870 1.1870 1.1258 0.7152 0.7152 0.6742 0.6742 0.7475 0.7475 0.6947 0.6947 0.3323 0.3323 0.3869 0.3869 0.1652 0.1652 0.3795 0.3795 0.3430 0.3430 0.2889 0.2889 0.0724 0.1114 0.1114 0.3045 0.2671 0.2671 0.1643 0.1834 0.2323 0.2323 0.2031 0.2031 0.2283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -675424.78297713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7216.58164611 PAW double counting = 524272.68167808 -522600.46309803 entropy T*S EENTRO = -0.13584565 eigenvalues EBANDS = -28211.12103666 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4106.85964323 eV energy without entropy = 4106.99548888 energy(sigma->0) = 4106.90492511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- POTLOK: cpu time 0.1455: real time 0.1454 SETDIJ: cpu time 0.0478: real time 0.0478 EDDAV: cpu time 101.1707: real time 101.2306 DOS: cpu time 0.0029: real time 0.0029 CHARGE: cpu time 0.5514: real time 0.5592 MIXING: cpu time 0.0469: real time 0.0469 -------------------------------------------- LOOP: cpu time 101.9656: real time 102.0332 eigenvalue-minimisations : 9296 total energy-change (2. order) : 0.8321685E+01 (-0.3938920E+01) number of electron 1526.0004792 magnetization augmentation part 279.8569107 magnetization Broyden mixing: rms(total) = 0.75340E+01 rms(broyden)= 0.75332E+01 rms(prec ) = 0.81423E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5876 2.4514 2.2067 1.6694 1.6694 1.1710 1.1710 1.1135 0.7896 0.7896 0.4307 0.4307 0.6423 0.6423 0.6971 0.6971 0.6843 0.6843 0.6076 0.4429 0.4429 0.1460 0.1460 0.2773 0.2773 0.3532 0.3532 0.0737 0.1108 0.1108 0.2745 0.2745 0.1666 0.2017 0.2017 0.3028 0.2743 0.2577 0.1972 0.2043 0.2311 0.2244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -676348.39610931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7220.50158897 PAW double counting = 498718.65683987 -497055.83784791 entropy T*S EENTRO = -0.00866480 eigenvalues EBANDS = -27273.83375487 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4115.18132845 eV energy without entropy = 4115.18999325 energy(sigma->0) = 4115.18421672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- POTLOK: cpu time 0.1774: real time 0.1773 SETDIJ: cpu time 0.0699: real time 0.0699 EDDAV: cpu time 98.0100: real time 98.0717 DOS: cpu time 0.0031: real time 0.0031 CHARGE: cpu time 0.4910: real time 0.5022 MIXING: cpu time 0.0491: real time 0.0491 -------------------------------------------- LOOP: cpu time 98.8010: real time 98.8739 eigenvalue-minimisations : 8976 total energy-change (2. order) : 0.3243808E+01 (-0.1509131E+01) number of electron 1526.0004778 magnetization augmentation part 280.6006457 magnetization Broyden mixing: rms(total) = 0.75143E+01 rms(broyden)= 0.75142E+01 rms(prec ) = 0.79485E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5906 2.4399 2.1465 1.6452 1.6452 1.1879 1.1879 1.1887 0.8003 0.8003 0.6044 0.6044 0.7555 0.7555 0.5552 0.5552 0.6289 0.6289 0.6603 0.6603 0.1229 0.1229 0.4259 0.4259 0.3501 0.3501 0.2731 0.2731 0.0775 0.1098 0.1098 0.3097 0.2665 0.2665 0.2236 0.2236 0.1615 0.1751 0.2113 0.2113 0.2305 0.2163 0.2163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -676056.93864234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.47855113 PAW double counting = 501992.58814711 -500331.18691688 entropy T*S EENTRO = -0.09051516 eigenvalues EBANDS = -27558.52476432 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4118.42513603 eV energy without entropy = 4118.51565120 energy(sigma->0) = 4118.45530775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- POTLOK: cpu time 0.1643: real time 0.1643 SETDIJ: cpu time 0.0541: real time 0.0541 EDDAV: cpu time 99.9871: real time 100.0492 DOS: cpu time 0.0039: real time 0.0039 CHARGE: cpu time 0.5292: real time 0.5363 MIXING: cpu time 0.0566: real time 0.0566 -------------------------------------------- LOOP: cpu time 100.7957: real time 100.8648 eigenvalue-minimisations : 9456 total energy-change (2. order) :-0.2172187E+00 (-0.6132151E+00) number of electron 1526.0004805 magnetization augmentation part 280.5704206 magnetization Broyden mixing: rms(total) = 0.72366E+01 rms(broyden)= 0.72364E+01 rms(prec ) = 0.77838E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5873 2.4412 2.1466 1.6521 1.6521 1.1949 1.1949 1.2168 0.8240 0.8240 0.6195 0.6195 0.7700 0.7700 0.5544 0.5544 0.6384 0.6384 0.6421 0.6421 0.1118 0.1118 0.4177 0.4177 0.3095 0.3095 0.3491 0.3491 0.2481 0.2481 0.0804 0.0804 0.1000 0.3140 0.2713 0.2713 0.2428 0.2428 0.1692 0.1737 0.2257 0.1956 0.2092 0.2092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -676072.90671854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7219.02540324 PAW double counting = 506566.03541390 -504898.87821531 entropy T*S EENTRO = 0.01317625 eigenvalues EBANDS = -27549.18041868 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4118.20791736 eV energy without entropy = 4118.19474111 energy(sigma->0) = 4118.20352528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- POTLOK: cpu time 0.1807: real time 0.1807 SETDIJ: cpu time 0.0470: real time 0.0470 EDDAV: cpu time 73.6216: real time 73.6841 DOS: cpu time 0.0038: real time 0.0038 CHARGE: cpu time 0.4165: real time 0.4259 MIXING: cpu time 0.0604: real time 0.0604 -------------------------------------------- LOOP: cpu time 74.3306: real time 74.4024 eigenvalue-minimisations : 9288 total energy-change (2. order) : 0.4852920E+00 (-0.1360490E+00) number of electron 1526.0004796 magnetization augmentation part 280.5149604 magnetization Broyden mixing: rms(total) = 0.72494E+01 rms(broyden)= 0.72494E+01 rms(prec ) = 0.77384E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6005 2.4447 2.1572 1.6504 1.6504 1.2730 1.2730 1.1204 1.1204 1.2097 0.7395 0.7395 0.6544 0.6544 0.6619 0.6619 0.2323 0.2323 0.6822 0.1642 0.1642 0.4809 0.4809 0.5819 0.5819 0.2884 0.2884 0.0746 0.1115 0.1115 0.3523 0.3523 0.3587 0.2965 0.2965 0.3082 0.1643 0.2636 0.2636 0.1850 0.2034 0.2034 0.2295 0.2295 0.2290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -676074.02995873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7219.22707964 PAW double counting = 508250.96008015 -506582.05941128 entropy T*S EENTRO = -0.01879297 eigenvalues EBANDS = -27549.48506393 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4118.69320938 eV energy without entropy = 4118.71200235 energy(sigma->0) = 4118.69947370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- POTLOK: cpu time 0.1839: real time 0.1839 SETDIJ: cpu time 0.0563: real time 0.0563 EDDAV: cpu time 47.4507: real time 47.5232 DOS: cpu time 0.0030: real time 0.0030 -------------------------------------------- LOOP: cpu time 47.6944: real time 47.7668 eigenvalue-minimisations : 9352 total energy-change (2. order) : 0.6842222E+00 (-0.2053235E+00) number of electron 1526.0004796 magnetization augmentation part 280.5149604 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 487267.62726596 -Hartree energ DENC = -676057.74699273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7219.29820503 PAW double counting = 510381.33519846 -508710.31862457 entropy T*S EENTRO = -0.03395590 eigenvalues EBANDS = -27567.25567517 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4119.37743160 eV energy without entropy = 4119.41138751 energy(sigma->0) = 4119.38875024 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0818 1.0894 (the norm of the test charge is 1.0000) 1 -73.7170 2 -73.9167 3 -74.5561 4 -74.5150 5 -74.7244 6 -74.2351 7 -79.4788 8 -74.1905 9 -74.3134 10 -73.7677 11 -74.3514 12 -74.0850 13 -73.5429 14 -74.6813 15 -74.6281 16 -74.5536 17 -74.7314 18 -74.0310 19 -74.7809 20 -74.1785 21 -74.2813 22 -74.0300 23 -74.2733 24 -74.1101 25 -73.4917 26 -78.1248 27 -74.7169 28 -74.5505 29 -74.7595 30 -73.9575 31 -74.4380 32 -74.1556 33 -74.3031 34 -75.7970 35 -74.1578 36 -74.0949 37 -73.4538 38 -73.9283 39 -74.7532 40 -74.5969 41 -74.8207 42 -74.2370 43 -74.4627 44 -74.1854 45 -74.2843 46 -73.9758 47 -74.2168 48 -74.0976 49 -73.6355 50 -80.5088 51 -74.7506 52 -74.6120 53 -74.8175 54 -73.8920 55-127.7478 56 -74.1360 57 -74.2915 58 -75.3400 59 -73.9753 60 -74.0846 61 -73.3103 62 -74.6720 63 -74.7688 64 -74.6544 65 -74.7969 66 -74.0522 67 -82.1508 68 -74.1784 69 -74.2512 70 -74.1093 71 -78.9571 72 -74.0690 73 -73.8837 74 -69.8803 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2.00000 360 -27.1370 2.00000 361 -27.1344 2.00000 362 -27.1315 2.00000 363 -27.1286 2.00000 364 -27.1246 2.00000 365 -27.1183 2.00000 366 -27.1164 2.00000 367 -27.1137 2.00000 368 -27.1086 2.00000 369 -27.1024 2.00000 370 -27.0981 2.00000 371 -27.0964 2.00000 372 -27.0851 2.00000 373 -27.0812 2.00000 374 -27.0762 2.00000 375 -27.0757 2.00000 376 -27.0705 2.00000 377 -27.0660 2.00000 378 -27.0607 2.00000 379 -27.0584 2.00000 380 -27.0541 2.00000 381 -27.0514 2.00000 382 -27.0471 2.00000 383 -27.0410 2.00000 384 -27.0379 2.00000 385 -27.0349 2.00000 386 -27.0188 2.00000 387 -27.0127 2.00000 388 -26.9935 2.00000 389 -26.9864 2.00000 390 -26.9840 2.00000 391 -26.9833 2.00000 392 -26.9719 2.00000 393 -26.9535 2.00000 394 -26.9486 2.00000 395 -26.9269 2.00000 396 -26.9208 2.00000 397 -26.9032 2.00000 398 -26.8734 2.00000 399 -26.8582 2.00000 400 -26.8473 2.00000 401 -26.8378 2.00000 402 -26.8282 2.00000 403 -26.7939 2.00000 404 -26.7831 2.00000 405 -26.7737 2.00000 406 -26.7503 2.00000 407 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- CHARGE: cpu time 0.3372: real time 0.3493 FORLOC: cpu time 0.2028: real time 0.2028 FORNL : cpu time 3.6608: real time 3.6623 STRESS: cpu time 10.6788: real time 10.6832 FORCOR: cpu time 0.5153: real time 0.5152 FORHAR: cpu time 0.2896: real time 0.2895 MIXING: cpu time 0.1172: real time 0.1172 OFIELD: cpu time 0.0001: real time 0.0001 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 8581.08345 8581.08345 8581.08345 Ewald 590247.09784590703.22029************ 4023.53646 367.05922 -9.46298 Hartree629120.50771629060.35014************ 200.02083 557.14314 -544.62447 E(xc) -7423.69936 -7423.73543 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-0.027339 0.022806 0.401123 7.03940 7.05548 5.77196 -0.019009 0.349522 0.883190 9.26961 9.26574 23.71927 -4.166487 -46.251651 -5.530669 7.03940 7.05548 15.16872 -0.053246 0.130957 -0.196257 8.60551 8.62159 13.60261 -0.089103 -0.030880 -0.258816 7.03940 7.05548 12.03650 -0.115109 0.022456 -0.088913 8.60551 8.62159 16.73483 -0.229372 -0.025632 -0.279093 4.70261 6.01830 21.36160 -17328.729497 -18444.023970 -738.745193 8.60551 8.62159 7.33816 0.069376 0.424875 -0.729843 7.03940 7.05548 8.90429 -0.063192 0.021563 -0.555977 8.60551 8.62159 19.86704 -1.858609 -1.134474 -0.814180 7.03940 7.05548 18.30094 1.778228 0.832494 -0.687724 8.60551 8.62159 10.47039 -0.039546 0.062279 0.337808 3.56449 7.36752 1.12510 -0.060281 0.026811 -0.859945 ----------------------------------------------------------------------------------- total drift: 3.348187 -2.993508 22.677323 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = 4119.3774316048 eV energy without entropy= 4119.4113875094 energy(sigma->0) = 4119.38875024 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.3227: real time 0.3226 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 7742.1630: real time 7746.7389 4ORBIT: cpu time 0.0000: real time 0.0000 volume of typ 1: 39.1 % volume of typ 2: 0.5 % total charge # of ion s p d tot ------------------------------------------ 1 2.142 5.871 3.108 11.121 2 2.119 5.944 4.278 12.340 3 2.171 5.982 3.364 11.517 4 2.170 5.983 3.215 11.367 5 2.174 5.987 3.463 11.624 6 2.170 5.988 3.209 11.367 7 2.476 6.430 5.630 14.536 8 2.174 5.982 3.383 11.540 9 2.170 5.988 3.321 11.479 10 2.145 5.921 3.247 11.313 11 2.177 6.001 3.550 11.728 12 2.170 5.985 3.175 11.329 13 2.138 5.867 2.888 10.893 14 2.190 6.026 4.413 12.629 15 2.171 5.985 3.407 11.563 16 2.171 5.984 3.243 11.398 17 2.174 5.987 3.473 11.634 18 2.168 5.982 3.182 11.331 19 2.203 6.077 4.561 12.840 20 2.175 5.983 3.397 11.555 21 2.170 5.988 3.306 11.463 22 2.176 5.987 3.780 11.944 23 2.174 5.991 3.434 11.599 24 2.170 5.986 3.188 11.344 25 2.139 5.868 2.894 10.901 26 2.197 5.920 7.077 15.195 27 2.172 5.985 3.456 11.612 28 2.170 5.985 3.234 11.389 29 2.174 5.987 3.477 11.638 30 2.170 5.979 3.181 11.329 31 2.181 5.981 3.989 12.151 32 2.174 5.983 3.382 11.539 33 2.171 5.988 3.322 11.481 34 2.308 6.325 4.972 13.605 35 2.172 5.983 3.428 11.582 36 2.170 5.985 3.176 11.330 37 2.140 5.870 2.950 10.960 38 2.158 5.858 3.608 11.624 39 2.172 5.987 3.475 11.635 40 2.171 5.986 3.282 11.439 41 2.175 5.990 3.518 11.684 42 2.171 5.989 3.214 11.374 43 2.181 5.979 3.994 12.154 44 2.174 5.983 3.380 11.537 45 2.170 5.989 3.312 11.470 46 2.150 5.933 3.258 11.341 47 2.173 5.985 3.460 11.618 48 2.170 5.986 3.176 11.332 49 2.142 5.871 3.060 11.074 50 2.494 6.650 6.300 15.443 51 2.174 5.987 3.478 11.638 52 2.171 5.986 3.269 11.425 53 2.175 5.990 3.528 11.693 54 2.169 5.985 3.164 11.318 55 2.320 5.228 7.747 15.295 56 2.174 5.980 3.394 11.548 57 2.171 5.989 3.325 11.485 58 2.236 6.240 5.166 13.642 59 2.178 5.986 3.462 11.626 60 2.170 5.986 3.172 11.328 61 2.138 5.870 2.805 10.813 62 2.192 6.034 4.426 12.652 63 2.177 5.988 3.514 11.678 64 2.172 5.986 3.302 11.459 65 2.174 5.990 3.515 11.680 66 2.168 5.983 3.186 11.336 67 2.552 6.779 6.330 15.661 68 2.175 5.983 3.401 11.558 69 2.171 5.991 3.302 11.463 70 2.176 5.989 3.824 11.989 71 2.418 6.445 5.247 14.111 72 2.169 5.986 3.168 11.323 73 2.144 5.872 3.238 11.254 74 2.068 6.025 3.548 11.641 75 2.172 5.987 3.431 11.590 76 2.169 5.981 3.194 11.345 77 2.174 5.989 3.494 11.657 78 2.171 5.990 3.286 11.447 79 2.205 6.085 4.575 12.865 80 2.174 5.980 3.367 11.521 81 2.170 5.987 3.317 11.474 82 2.136 5.908 3.183 11.227 83 2.174 5.992 3.430 11.596 84 2.169 5.985 3.165 11.320 85 2.136 5.864 2.744 10.745 86 2.159 5.858 3.599 11.616 87 2.172 5.984 3.392 11.548 88 2.169 5.981 3.168 11.318 89 2.174 5.989 3.488 11.652 90 2.171 5.986 3.178 11.335 91 2.151 6.021 4.887 13.059 92 2.173 5.979 3.374 11.526 93 2.171 5.989 3.306 11.465 94 2.151 5.934 3.295 11.380 95 2.178 5.990 3.475 11.642 96 2.169 5.985 3.159 11.313 97 2.134 5.863 2.570 10.567 98 2.120 5.947 4.241 12.308 99 2.173 5.985 3.473 11.631 100 2.169 5.980 3.150 11.298 101 2.174 5.987 3.481 11.642 102 2.169 5.986 3.186 11.341 103 2.321 5.233 7.751 15.305 104 2.174 5.981 3.379 11.534 105 2.171 5.989 3.303 11.463 106 2.151 5.926 3.499 11.576 107 2.179 5.987 3.484 11.650 108 2.170 5.985 3.173 11.328 109 1.222 2.028 9.852 13.102 -------------------------------------------------- tot 237.02 648.53 403.35 1288.90 total amount of memory used by VASP MPI-rank0 435992. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 22839. kBytes fftplans : 10400. kBytes grid : 22187. kBytes one-center: 1695. kBytes wavefun : 348871. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 7902.111 User time (sec): 6719.602 System time (sec): 1182.510 Elapsed time (sec): 7925.839 Maximum memory used (kb): 906524. Average memory used (kb): 0. Minor page faults: 1148343 Major page faults: 0 Voluntary context switches: 103807