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 2021.09.27 22:04:31 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 0.267 0.252 0.804- 38 2.59 43 2.61 14 2.82 19 2.83 55 2.85 7 2.92 26 3.00 67 3.02 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 3 2.71 15 2.71 39 2.71 51 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 0.076 0.090 0.744- 74 2.56 82 2.64 106 2.71 10 2.71 34 2.77 67 2.81 2 2.92 98 2.92 8 0.249 0.251 0.255- 9 2.71 21 2.71 45 2.71 57 2.71 1 2.71 13 2.71 37 2.71 49 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- 43 2.64 7 2.71 11 2.71 23 2.71 47 2.71 59 2.71 19 2.80 55 2.89 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 12 0.249 0.251 0.364- 9 2.71 21 2.71 45 2.71 57 2.71 5 2.71 17 2.71 41 2.71 53 2.71 13 0.082 0.418 0.200- 92 2.71 20 2.71 80 2.71 8 2.71 14 0.205 0.545 0.805- 19 2.19 86 2.59 55 2.80 2 2.82 31 2.90 15 0.082 0.418 0.527- 90 2.71 18 2.71 78 2.71 6 2.71 88 2.71 16 2.71 76 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 27 2.71 63 2.71 17 0.082 0.418 0.418- 88 2.71 16 2.71 76 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 23 2.71 59 2.71 35 2.71 71 2.71 19 0.097 0.433 0.749- 14 2.19 22 2.63 94 2.79 10 2.80 74 2.80 2 2.83 86 2.84 82 2.95 55 3.02 31 3.05 91 3.05 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 25 2.71 61 2.71 21 0.082 0.418 0.309- 96 2.71 24 2.71 84 2.71 12 2.71 92 2.71 20 2.71 80 2.71 8 2.71 22 0.249 0.584 0.690- 55 2.60 19 2.63 23 2.71 59 2.71 35 2.71 71 2.71 31 2.82 23 0.082 0.418 0.636- 94 2.71 22 2.71 82 2.71 10 2.71 90 2.71 18 2.71 78 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 29 2.71 65 2.71 25 0.082 0.751 0.200- 92 2.71 104 2.71 20 2.71 32 2.71 26 0.069 0.098 0.868- 67 2.73 74 2.79 2 3.00 98 3.00 27 0.082 0.751 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 88 2.71 100 2.71 16 2.71 28 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 27 2.71 63 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 11 2.71 47 2.71 35 2.71 71 2.71 31 0.071 0.756 0.746- 86 2.44 98 2.62 106 2.65 94 2.70 34 2.77 22 2.82 14 2.90 67 2.92 19 3.05 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 25 2.71 61 2.71 33 0.082 0.751 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 92 2.71 104 2.71 20 2.71 32 2.71 34 0.249 0.918 0.690- 11 2.71 47 2.71 35 2.71 71 2.71 7 2.77 31 2.77 43 2.77 35 0.082 0.751 0.636- 94 2.71 106 2.71 22 2.71 34 2.71 90 2.71 102 2.71 18 2.71 30 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 29 2.71 65 2.71 37 0.416 0.084 0.200- 68 2.71 44 2.71 32 2.71 8 2.71 38 0.541 0.225 0.805- 43 2.44 62 2.59 2 2.59 79 2.84 55 2.93 91 3.02 109 3.19 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 39 2.71 51 2.71 75 2.71 87 2.71 41 0.416 0.084 0.418- 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 48 2.71 36 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 0.411 0.096 0.745- 38 2.44 2 2.61 10 2.64 46 2.70 34 2.77 70 2.83 62 2.92 67 2.94 79 3.05 44 0.582 0.251 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 37 2.71 49 2.71 73 2.71 85 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- 43 2.70 47 2.71 59 2.71 83 2.71 95 2.71 79 2.79 55 2.87 91 2.98 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 41 2.71 53 2.71 77 2.71 89 2.71 49 0.416 0.418 0.200- 56 2.71 44 2.71 20 2.71 8 2.71 50 0.606 0.561 0.761- 58 2.08 109 2.09 55 2.13 103 2.13 91 2.27 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 55 0.417 0.444 0.745- 50 2.13 58 2.59 22 2.60 14 2.80 2 2.85 46 2.87 10 2.89 38 2.93 19 3.02 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 2.08 103 2.58 55 2.59 59 2.71 95 2.71 71 2.71 107 2.71 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 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 0.622 0.962 0.805- 79 2.19 38 2.59 98 2.80 103 2.81 43 2.92 63 0.416 0.751 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 52 2.71 64 2.71 16 2.71 28 2.71 64 0.582 0.918 0.472- 41 2.71 77 2.71 65 2.71 101 2.71 39 2.71 75 2.71 63 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 75 2.71 63 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71 67 0.231 0.934 0.810- 26 2.73 7 2.81 31 2.92 43 2.94 98 3.00 2 3.02 68 0.582 0.918 0.255- 45 2.71 81 2.71 69 2.71 105 2.71 37 2.71 73 2.71 61 2.71 97 2.71 69 0.416 0.751 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 56 2.71 68 2.71 20 2.71 32 2.71 70 0.582 0.918 0.690- 103 2.60 79 2.63 47 2.71 83 2.71 71 2.71 107 2.71 43 2.83 71 0.416 0.751 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 54 2.71 66 2.71 18 2.71 30 2.71 72 0.582 0.918 0.364- 45 2.71 81 2.71 69 2.71 105 2.71 41 2.71 77 2.71 65 2.71 101 2.71 73 0.749 0.084 0.200- 68 2.71 104 2.71 44 2.71 80 2.71 74 0.924 0.243 0.798- 91 2.28 7 2.56 26 2.79 79 2.80 19 2.80 75 0.749 0.084 0.527- 66 2.71 102 2.71 42 2.71 78 2.71 64 2.71 100 2.71 40 2.71 76 2.71 76 0.916 0.251 0.472- 5 2.71 17 2.71 77 2.71 89 2.71 3 2.71 15 2.71 75 2.71 87 2.71 77 0.749 0.084 0.418- 64 2.71 100 2.71 40 2.71 76 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 0.734 0.070 0.749- 62 2.19 70 2.63 46 2.79 106 2.80 74 2.80 98 2.83 38 2.84 82 2.94 103 3.02 91 3.04 43 3.05 80 0.916 0.251 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 1 2.71 13 2.71 73 2.71 85 2.71 81 0.749 0.084 0.309- 72 2.71 108 2.71 48 2.71 84 2.71 68 2.71 104 2.71 44 2.71 80 2.71 82 0.916 0.251 0.690- 7 2.64 91 2.70 11 2.71 23 2.71 83 2.71 95 2.71 79 2.94 19 2.95 83 0.749 0.084 0.636- 70 2.71 106 2.71 46 2.71 82 2.71 66 2.71 102 2.71 42 2.71 78 2.71 84 0.916 0.251 0.364- 9 2.71 21 2.71 81 2.71 93 2.71 5 2.71 17 2.71 77 2.71 89 2.71 85 0.749 0.418 0.200- 56 2.71 92 2.71 44 2.71 80 2.71 86 0.941 0.625 0.805- 31 2.44 14 2.59 98 2.59 19 2.84 103 2.92 91 3.02 109 3.20 87 0.749 0.418 0.527- 54 2.71 90 2.71 42 2.71 78 2.71 52 2.71 88 2.71 40 2.71 76 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 40 2.71 76 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 35 2.71 95 2.71 107 2.71 91 0.776 0.390 0.758- 50 2.27 74 2.28 82 2.70 46 2.98 94 2.98 109 2.98 38 3.02 86 3.02 79 3.04 19 3.05 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 48 2.71 84 2.71 56 2.71 92 2.71 44 2.71 80 2.71 94 0.916 0.584 0.690- 31 2.70 23 2.71 35 2.71 95 2.71 107 2.71 19 2.79 103 2.87 91 2.98 95 0.749 0.418 0.636- 58 2.71 94 2.71 46 2.71 82 2.71 54 2.71 90 2.71 42 2.71 78 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 0.914 0.900 0.804- 86 2.59 31 2.62 62 2.80 79 2.83 103 2.85 7 2.92 26 3.00 67 3.00 99 0.749 0.751 0.527- 54 2.71 66 2.71 90 2.71 102 2.71 52 2.71 64 2.71 88 2.71 100 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 0.722 0.749 0.745- 50 2.13 58 2.58 70 2.60 62 2.81 98 2.85 94 2.87 106 2.89 86 2.92 79 3.02 104 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 56 2.71 68 2.71 92 2.71 104 2.71 106 0.916 0.918 0.690- 31 2.65 7 2.71 11 2.71 35 2.71 83 2.71 107 2.71 79 2.80 103 2.89 107 0.749 0.751 0.636- 58 2.71 70 2.71 94 2.71 106 2.71 54 2.71 66 2.71 90 2.71 102 2.71 108 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 0.622 0.543 0.833- 50 2.09 91 2.98 38 3.19 86 3.20 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) 0.082376380 0.084277500 0.200419540 0.266920260 0.252048530 0.804050160 0.082376380 0.084277500 0.526771790 0.249043050 0.250944170 0.472380370 0.082376380 0.084277500 0.417988960 0.249043050 0.250944170 0.581163200 0.076497070 0.090017590 0.743989910 0.249043050 0.250944170 0.254814080 0.082376380 0.084277500 0.309206130 0.249043050 0.250944170 0.689946030 0.082376380 0.084277500 0.635554620 0.249043050 0.250944170 0.363597540 0.082376380 0.417610840 0.200419540 0.204681390 0.545318550 0.805156150 0.082376380 0.417610840 0.526771790 0.249043050 0.584277500 0.472380370 0.082376380 0.417610840 0.417988960 0.249043050 0.584277500 0.581163200 0.096552180 0.432907480 0.748718350 0.249043050 0.584277500 0.254814080 0.082376380 0.417610840 0.309206130 0.249043050 0.584277500 0.689946030 0.082376380 0.417610840 0.635554620 0.249043050 0.584277500 0.363597540 0.082376380 0.750944170 0.200419540 0.069292400 0.097607530 0.868365130 0.082376380 0.750944170 0.526771790 0.249043050 0.917610840 0.472380370 0.082376380 0.750944170 0.417988960 0.249043050 0.917610840 0.581163200 0.070862620 0.755846290 0.745638970 0.249043050 0.917610840 0.254814080 0.082376380 0.750944170 0.309206130 0.249043050 0.917610840 0.689946030 0.082376380 0.750944170 0.635554620 0.249043050 0.917610840 0.363597540 0.415709720 0.084277500 0.200419540 0.541396560 0.225336600 0.805194860 0.415709720 0.084277500 0.526771790 0.582376380 0.250944170 0.472380370 0.415709720 0.084277500 0.417988960 0.582376380 0.250944170 0.581163200 0.410665810 0.096481420 0.745495190 0.582376380 0.250944170 0.254814080 0.415709720 0.084277500 0.309206130 0.582376380 0.250944170 0.689946030 0.415709720 0.084277500 0.635554620 0.582376380 0.250944170 0.363597540 0.415709720 0.417610840 0.200419540 0.605753290 0.560522100 0.761422220 0.415709720 0.417610840 0.526771790 0.582376380 0.584277500 0.472380370 0.415709720 0.417610840 0.417988960 0.582376380 0.584277500 0.581163200 0.417275020 0.444454280 0.745427320 0.582376380 0.584277500 0.254814080 0.415709720 0.417610840 0.309206130 0.582376380 0.584277500 0.689946030 0.415709720 0.417610840 0.635554620 0.582376380 0.584277500 0.363597540 0.415709720 0.750944170 0.200419540 0.622343780 0.962335730 0.805257210 0.415709720 0.750944170 0.526771790 0.582376380 0.917610840 0.472380370 0.415709720 0.750944170 0.417988960 0.582376380 0.917610840 0.581163200 0.231032100 0.933659950 0.810293770 0.582376380 0.917610840 0.254814080 0.415709720 0.750944170 0.309206130 0.582376380 0.917610840 0.689946030 0.415709720 0.750944170 0.635554620 0.582376380 0.917610840 0.363597540 0.749043050 0.084277500 0.200419540 0.923982160 0.242609870 0.798270870 0.749043050 0.084277500 0.526771790 0.915709720 0.250944170 0.472380370 0.749043050 0.084277500 0.417988960 0.915709720 0.250944170 0.581163200 0.734032390 0.070341310 0.748592450 0.915709720 0.250944170 0.254814080 0.749043050 0.084277500 0.309206130 0.915709720 0.250944170 0.689946030 0.749043050 0.084277500 0.635554620 0.915709720 0.250944170 0.363597540 0.749043050 0.417610840 0.200419540 0.941106730 0.625250130 0.805197840 0.749043050 0.417610840 0.526771790 0.915709720 0.584277500 0.472380370 0.749043050 0.417610840 0.417988960 0.915709720 0.584277500 0.581163200 0.776293100 0.390234830 0.758037210 0.915709720 0.584277500 0.254814080 0.749043050 0.417610840 0.309206130 0.915709720 0.584277500 0.689946030 0.749043050 0.417610840 0.635554620 0.915709720 0.584277500 0.363597540 0.749043050 0.750944170 0.200419540 0.913914380 0.899949110 0.804216550 0.749043050 0.750944170 0.526771790 0.915709720 0.917610840 0.472380370 0.749043050 0.750944170 0.417988960 0.915709720 0.917610840 0.581163200 0.722220880 0.749044600 0.745353010 0.915709720 0.917610840 0.254814080 0.749043050 0.750944170 0.309206130 0.915709720 0.917610840 0.689946030 0.749043050 0.750944170 0.635554620 0.915709720 0.917610840 0.363597540 0.621753970 0.543173850 0.833433620 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) 0.08237638 0.08427750 0.20041954 0.26692026 0.25204853 0.80405016 0.08237638 0.08427750 0.52677179 0.24904305 0.25094417 0.47238037 0.08237638 0.08427750 0.41798896 0.24904305 0.25094417 0.58116320 0.07649707 0.09001759 0.74398991 0.24904305 0.25094417 0.25481408 0.08237638 0.08427750 0.30920613 0.24904305 0.25094417 0.68994603 0.08237638 0.08427750 0.63555462 0.24904305 0.25094417 0.36359754 0.08237638 0.41761084 0.20041954 0.20468139 0.54531855 0.80515615 0.08237638 0.41761084 0.52677179 0.24904305 0.58427750 0.47238037 0.08237638 0.41761084 0.41798896 0.24904305 0.58427750 0.58116320 0.09655218 0.43290748 0.74871835 0.24904305 0.58427750 0.25481408 0.08237638 0.41761084 0.30920613 0.24904305 0.58427750 0.68994603 0.08237638 0.41761084 0.63555462 0.24904305 0.58427750 0.36359754 0.08237638 0.75094417 0.20041954 0.06929240 0.09760753 0.86836513 0.08237638 0.75094417 0.52677179 0.24904305 0.91761084 0.47238037 0.08237638 0.75094417 0.41798896 0.24904305 0.91761084 0.58116320 0.07086262 0.75584629 0.74563897 0.24904305 0.91761084 0.25481408 0.08237638 0.75094417 0.30920613 0.24904305 0.91761084 0.68994603 0.08237638 0.75094417 0.63555462 0.24904305 0.91761084 0.36359754 0.41570972 0.08427750 0.20041954 0.54139656 0.22533660 0.80519486 0.41570972 0.08427750 0.52677179 0.58237638 0.25094417 0.47238037 0.41570972 0.08427750 0.41798896 0.58237638 0.25094417 0.58116320 0.41066581 0.09648142 0.74549519 0.58237638 0.25094417 0.25481408 0.41570972 0.08427750 0.30920613 0.58237638 0.25094417 0.68994603 0.41570972 0.08427750 0.63555462 0.58237638 0.25094417 0.36359754 0.41570972 0.41761084 0.20041954 0.60575329 0.56052210 0.76142222 0.41570972 0.41761084 0.52677179 0.58237638 0.58427750 0.47238037 0.41570972 0.41761084 0.41798896 0.58237638 0.58427750 0.58116320 0.41727502 0.44445428 0.74542732 0.58237638 0.58427750 0.25481408 0.41570972 0.41761084 0.30920613 0.58237638 0.58427750 0.68994603 0.41570972 0.41761084 0.63555462 0.58237638 0.58427750 0.36359754 0.41570972 0.75094417 0.20041954 0.62234378 0.96233573 0.80525721 0.41570972 0.75094417 0.52677179 0.58237638 0.91761084 0.47238037 0.41570972 0.75094417 0.41798896 0.58237638 0.91761084 0.58116320 0.23103210 0.93365995 0.81029377 0.58237638 0.91761084 0.25481408 0.41570972 0.75094417 0.30920613 0.58237638 0.91761084 0.68994603 0.41570972 0.75094417 0.63555462 0.58237638 0.91761084 0.36359754 0.74904305 0.08427750 0.20041954 0.92398216 0.24260987 0.79827087 0.74904305 0.08427750 0.52677179 0.91570972 0.25094417 0.47238037 0.74904305 0.08427750 0.41798896 0.91570972 0.25094417 0.58116320 0.73403239 0.07034131 0.74859245 0.91570972 0.25094417 0.25481408 0.74904305 0.08427750 0.30920613 0.91570972 0.25094417 0.68994603 0.74904305 0.08427750 0.63555462 0.91570972 0.25094417 0.36359754 0.74904305 0.41761084 0.20041954 0.94110673 0.62525013 0.80519784 0.74904305 0.41761084 0.52677179 0.91570972 0.58427750 0.47238037 0.74904305 0.41761084 0.41798896 0.91570972 0.58427750 0.58116320 0.77629310 0.39023483 0.75803721 0.91570972 0.58427750 0.25481408 0.74904305 0.41761084 0.30920613 0.91570972 0.58427750 0.68994603 0.74904305 0.41761084 0.63555462 0.91570972 0.58427750 0.36359754 0.74904305 0.75094417 0.20041954 0.91391438 0.89994911 0.80421655 0.74904305 0.75094417 0.52677179 0.91570972 0.91761084 0.47238037 0.74904305 0.75094417 0.41798896 0.91570972 0.91761084 0.58116320 0.72222088 0.74904460 0.74535301 0.91570972 0.91761084 0.25481408 0.74904305 0.75094417 0.30920613 0.91570972 0.91761084 0.68994603 0.74904305 0.75094417 0.63555462 0.91570972 0.91761084 0.36359754 0.62175397 0.54317385 0.83343362 position of ions in cartesian coordinates (Angst): 0.77406283 0.79192701 5.77073994 2.50815893 2.36841434 23.15125747 0.77406283 0.79192701 15.16749818 2.34017287 2.35803704 13.60138971 0.77406283 0.79192701 12.03528152 2.34017287 2.35803704 16.73360637 0.71881696 0.84586469 21.42192468 2.34017287 2.35803704 7.33693825 0.77406283 0.79192701 8.90306486 2.34017287 2.35803704 19.86582303 0.77406283 0.79192701 18.29971484 2.34017287 2.35803704 10.46917305 0.77406283 3.92414708 5.77073994 1.92332143 5.12417301 23.18310257 0.77406283 3.92414708 15.16749818 2.34017287 5.49025701 13.60138971 0.77406283 3.92414708 12.03528152 2.34017287 5.49025701 16.73360637 0.90726801 4.06788440 21.55807207 2.34017287 5.49025701 7.33693825 0.77406283 3.92414708 8.90306486 2.34017287 5.49025701 19.86582303 0.77406283 3.92414708 18.29971484 2.34017287 5.49025701 10.46917305 0.77406283 7.05636704 5.77073994 0.65111712 0.91718477 25.00309770 0.77406283 7.05636704 15.16749818 2.34017287 8.62247708 13.60138971 0.77406283 7.05636704 12.03528152 2.34017287 8.62247708 16.73360637 0.66587195 7.10243060 21.46940655 2.34017287 8.62247708 7.33693825 0.77406283 7.05636704 8.90306486 2.34017287 8.62247708 19.86582303 0.77406283 7.05636704 18.29971484 2.34017287 8.62247708 10.46917305 3.90628290 0.79192701 5.77073994 5.08731940 2.11741142 23.18421716 3.90628290 0.79192701 15.16749818 5.47239283 2.35803704 13.60138971 3.90628290 0.79192701 12.03528152 5.47239283 2.35803704 16.73360637 3.85888699 0.90660310 21.46526665 5.47239283 2.35803704 7.33693825 3.90628290 0.79192701 8.90306486 5.47239283 2.35803704 19.86582303 3.90628290 0.79192701 18.29971484 5.47239283 2.35803704 10.46917305 3.90628290 3.92414708 5.77073994 5.69205771 5.26703560 21.92385841 3.90628290 3.92414708 15.16749818 5.47239283 5.49025701 13.60138971 3.90628290 3.92414708 12.03528152 5.47239283 5.49025701 16.73360637 3.92099149 4.17638575 21.46331245 5.47239283 5.49025701 7.33693825 3.90628290 3.92414708 8.90306486 5.47239283 5.49025701 19.86582303 3.90628290 3.92414708 18.29971484 5.47239283 5.49025701 10.46917305 3.90628290 7.05636704 5.77073994 5.84795290 9.04274166 23.18601242 3.90628290 7.05636704 15.16749818 5.47239283 8.62247708 13.60138971 3.90628290 7.05636704 12.03528152 5.47239283 8.62247708 16.73360637 2.17093009 8.77328511 23.33103161 5.47239283 8.62247708 7.33693825 3.90628290 7.05636704 8.90306486 5.47239283 8.62247708 19.86582303 3.90628290 7.05636704 18.29971484 5.47239283 8.62247708 10.46917305 7.03850287 0.79192701 5.77073994 8.68234620 2.27972246 22.98485264 7.03850287 0.79192701 15.16749818 8.60461290 2.35803704 13.60138971 7.03850287 0.79192701 12.03528152 8.60461290 2.35803704 16.73360637 6.89745280 0.66097337 21.55444699 8.60461290 2.35803704 7.33693825 7.03850287 0.79192701 8.90306486 8.60461290 2.35803704 19.86582303 7.03850287 0.79192701 18.29971484 8.60461290 2.35803704 10.46917305 7.03850287 3.92414708 5.77073994 8.84325997 5.87526289 23.18430297 7.03850287 3.92414708 15.16749818 8.60461290 5.49025701 13.60138971 7.03850287 3.92414708 12.03528152 8.60461290 5.49025701 16.73360637 7.29456232 3.66690402 21.82639280 8.60461290 5.49025701 7.33693825 7.03850287 3.92414708 8.90306486 8.60461290 5.49025701 19.86582303 7.03850287 3.92414708 18.29971484 8.60461290 5.49025701 10.46917305 7.03850287 7.05636704 5.77073994 8.58774270 8.45651580 23.15604839 7.03850287 7.05636704 15.16749818 8.60461290 8.62247708 13.60138971 7.03850287 7.05636704 12.03528152 8.60461290 8.62247708 16.73360637 6.78646405 7.03851743 21.46117282 8.60461290 8.62247708 7.33693825 7.03850287 7.05636704 8.90306486 8.60461290 8.62247708 19.86582303 7.03850287 7.05636704 18.29971484 8.60461290 8.62247708 10.46917305 5.84241066 5.10401999 23.99730425 -------------------------------------------------------------------------------------------------------- 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 435979. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 22826. kBytes fftplans : 10400. kBytes grid : 22187. kBytes one-center: 1695. kBytes wavefun : 348871. kBytes INWAV: cpu time 0.0001: real time 0.0001 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 1201 Maximum index for augmentation-charges 621 (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 0.0245: real time 0.0245 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.2811: real time 0.2810 SETDIJ: cpu time 0.0927: real time 0.0927 EDDAV: cpu time 156.3763: real time 156.4758 DOS: cpu time 0.0088: real time 0.0088 -------------------------------------------- LOOP: cpu time 156.7621: real time 156.8614 eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.1301424E+05 (-0.7066927E+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 = 470857.55747494 -Hartree energ DENC = -666115.26453503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7252.58241053 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = 0.02012672 eigenvalues EBANDS = -12526.19723485 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 13014.23894597 eV energy without entropy = 13014.21881926 energy(sigma->0) = 13014.23223707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 135.5355: real time 135.6172 DOS: cpu time 0.0049: real time 0.0049 -------------------------------------------- LOOP: cpu time 135.5409: real time 135.6226 eigenvalue-minimisations : 7872 total energy-change (2. order) :-0.1352251E+05 (-0.1303133E+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 = 470857.55747494 -Hartree energ DENC = -666115.26453503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7252.58241053 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = 0.00784274 eigenvalues EBANDS = -26048.69505662 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -508.27115977 eV energy without entropy = -508.27900252 energy(sigma->0) = -508.27377402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 165.1318: real time 165.2109 DOS: cpu time 0.0062: real time 0.0062 -------------------------------------------- LOOP: cpu time 165.1385: real time 165.2176 eigenvalue-minimisations : 10072 total energy-change (2. order) :-0.6804119E+03 (-0.6471230E+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 = 470857.55747494 -Hartree energ DENC = -666115.26453503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7252.58241053 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.11400010 eigenvalues EBANDS = -26728.98513444 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1188.68308044 eV energy without entropy = -1188.56908034 energy(sigma->0) = -1188.64508041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 152.9262: real time 152.9894 DOS: cpu time 0.0053: real time 0.0053 -------------------------------------------- LOOP: cpu time 152.9320: real time 152.9952 eigenvalue-minimisations : 9184 total energy-change (2. order) :-0.3061438E+02 (-0.2938402E+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 = 470857.55747494 -Hartree energ DENC = -666115.26453503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7252.58241053 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.18505485 eigenvalues EBANDS = -26759.52846240 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1219.29746315 eV energy without entropy = -1219.11240829 energy(sigma->0) = -1219.23577820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 167.5102: real time 167.5661 DOS: cpu time 0.0058: real time 0.0058 CHARGE: cpu time 0.7367: real time 0.7461 MIXING: cpu time 0.0108: real time 0.0108 -------------------------------------------- LOOP: cpu time 168.2640: real time 168.3292 eigenvalue-minimisations : 10192 total energy-change (2. order) :-0.1880806E+01 (-0.1842421E+01) number of electron 1526.0004225 magnetization augmentation part 255.0035935 magnetization Broyden mixing: rms(total) = 0.15186E+02 rms(broyden)= 0.15176E+02 rms(prec ) = 0.15650E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -666115.26453503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7252.58241053 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.17947382 eigenvalues EBANDS = -26761.41484977 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1221.17826948 eV energy without entropy = -1220.99879566 energy(sigma->0) = -1221.11844488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.2183: real time 0.2183 SETDIJ: cpu time 0.0978: real time 0.0977 EDDAV: cpu time 176.8999: real time 176.9551 DOS: cpu time 0.0068: real time 0.0068 CHARGE: cpu time 0.7422: real time 0.7528 MIXING: cpu time 0.0101: real time 0.0101 -------------------------------------------- LOOP: cpu time 177.9757: real time 178.0414 eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.7363896E+03 (-0.2949611E+03) number of electron 1526.0006528 magnetization augmentation part 269.6980582 magnetization Broyden mixing: rms(total) = 0.18585E+02 rms(broyden)= 0.18579E+02 rms(prec ) = 0.33484E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4000 0.4000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -669093.00499031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7168.53883410 PAW double counting = 175441.40441620 -173732.13842402 entropy T*S EENTRO = -0.00844955 eigenvalues EBANDS = -24186.38879137 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1957.56791947 eV energy without entropy = -1957.55946991 energy(sigma->0) = -1957.56510295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.2293: real time 0.2293 SETDIJ: cpu time 0.0904: real time 0.0904 EDDAV: cpu time 167.9718: real time 168.0334 DOS: cpu time 0.0058: real time 0.0058 CHARGE: cpu time 0.7471: real time 0.7563 MIXING: cpu time 0.0121: real time 0.0121 -------------------------------------------- LOOP: cpu time 169.0571: real time 169.1279 eigenvalue-minimisations : 10384 total energy-change (2. order) : 0.3350575E+03 (-0.9040397E+03) number of electron 1526.0007525 magnetization augmentation part 278.4431632 magnetization Broyden mixing: rms(total) = 0.15676E+02 rms(broyden)= 0.15671E+02 rms(prec ) = 0.30884E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6652 1.2314 0.0989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -663821.14599682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7166.44664392 PAW double counting = 177762.39488420 -176064.38035886 entropy T*S EENTRO = 0.00799022 eigenvalues EBANDS = -29109.86308138 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1622.51043323 eV energy without entropy = -1622.51842345 energy(sigma->0) = -1622.51309664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.2315: real time 0.2315 SETDIJ: cpu time 0.1009: real time 0.1008 EDDAV: cpu time 174.2541: real time 174.3278 DOS: cpu time 0.0051: real time 0.0051 CHARGE: cpu time 0.7513: real time 0.7604 MIXING: cpu time 0.0158: real time 0.0158 -------------------------------------------- LOOP: cpu time 175.3592: real time 175.4421 eigenvalue-minimisations : 10712 total energy-change (2. order) :-0.1872385E+04 (-0.1735843E+04) number of electron 1526.0008461 magnetization augmentation part 291.1897824 magnetization Broyden mixing: rms(total) = 0.24175E+02 rms(broyden)= 0.24169E+02 rms(prec ) = 0.53824E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5403 1.4321 0.1289 0.0600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -663145.86238424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7164.31671105 PAW double counting = 186480.12528005 -184800.35071513 entropy T*S EENTRO = 0.00369133 eigenvalues EBANDS = -31637.15755161 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3494.89548307 eV energy without entropy = -3494.89917440 energy(sigma->0) = -3494.89671352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.2387: real time 0.2387 SETDIJ: cpu time 0.0965: real time 0.0965 EDDAV: cpu time 170.2312: real time 170.3220 DOS: cpu time 0.0065: real time 0.0065 CHARGE: cpu time 0.7844: real time 0.7947 MIXING: cpu time 0.0133: real time 0.0133 -------------------------------------------- LOOP: cpu time 171.3711: real time 171.4721 eigenvalue-minimisations : 10456 total energy-change (2. order) : 0.2330500E+04 (-0.4927524E+03) number of electron 1526.0005713 magnetization augmentation part 272.8614028 magnetization Broyden mixing: rms(total) = 0.73271E+01 rms(broyden)= 0.73110E+01 rms(prec ) = 0.11572E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6364 1.9319 0.4268 0.1188 0.0681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -664363.93643166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7167.67890622 PAW double counting = 194885.05163364 -193202.14624307 entropy T*S EENTRO = 0.06893249 eigenvalues EBANDS = -28095.14193950 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1164.39565639 eV energy without entropy = -1164.46458889 energy(sigma->0) = -1164.41863389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.2209: real time 0.2209 SETDIJ: cpu time 0.0957: real time 0.0957 EDDAV: cpu time 171.7084: real time 171.8160 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7256: real time 0.7352 MIXING: cpu time 0.0145: real time 0.0145 -------------------------------------------- LOOP: cpu time 172.7712: real time 172.8883 eigenvalue-minimisations : 10672 total energy-change (2. order) :-0.5284293E+02 (-0.2620234E+03) number of electron 1526.0004850 magnetization augmentation part 270.3181900 magnetization Broyden mixing: rms(total) = 0.75559E+01 rms(broyden)= 0.75493E+01 rms(prec ) = 0.10356E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5826 2.0112 0.4717 0.2370 0.1237 0.0694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665176.80483486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7156.56968337 PAW double counting = 203900.09340683 -202256.60308587 entropy T*S EENTRO = -0.00940749 eigenvalues EBANDS = -27284.51383337 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1217.23858591 eV energy without entropy = -1217.22917842 energy(sigma->0) = -1217.23545008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.2736: real time 0.2736 SETDIJ: cpu time 0.1129: real time 0.1128 EDDAV: cpu time 163.6739: real time 163.7383 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 0.7174: real time 0.7264 MIXING: cpu time 0.0136: real time 0.0136 -------------------------------------------- LOOP: cpu time 164.7970: real time 164.8704 eigenvalue-minimisations : 9992 total energy-change (2. order) : 0.7062496E+02 (-0.8716743E+02) number of electron 1526.0004748 magnetization augmentation part 267.4710237 magnetization Broyden mixing: rms(total) = 0.51957E+01 rms(broyden)= 0.51896E+01 rms(prec ) = 0.58144E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5148 1.9074 0.3570 0.3570 0.0692 0.1220 0.2764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665032.77416819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7152.50312133 PAW double counting = 204641.41767663 -203014.07449182 entropy T*S EENTRO = 0.08331141 eigenvalues EBANDS = -27337.79855775 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1146.61362290 eV energy without entropy = -1146.69693432 energy(sigma->0) = -1146.64139338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.2043: real time 0.2042 SETDIJ: cpu time 0.1139: real time 0.1139 EDDAV: cpu time 162.6175: real time 162.6794 DOS: cpu time 0.0070: real time 0.0070 CHARGE: cpu time 0.7430: real time 0.7512 MIXING: cpu time 0.0127: real time 0.0127 -------------------------------------------- LOOP: cpu time 163.6989: real time 163.7690 eigenvalue-minimisations : 9920 total energy-change (2. order) : 0.8850252E+01 (-0.1499864E+02) number of electron 1526.0004581 magnetization augmentation part 267.9717514 magnetization Broyden mixing: rms(total) = 0.44804E+01 rms(broyden)= 0.44789E+01 rms(prec ) = 0.51683E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4795 1.7927 0.4327 0.4327 0.0693 0.1225 0.2534 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -664837.45140085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7149.25400191 PAW double counting = 202161.29289648 -200544.33294473 entropy T*S EENTRO = 0.03661675 eigenvalues EBANDS = -27510.59202557 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1137.76337053 eV energy without entropy = -1137.79998728 energy(sigma->0) = -1137.77557612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.1928: real time 0.1928 SETDIJ: cpu time 0.0994: real time 0.0994 EDDAV: cpu time 155.9807: real time 156.0403 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.7059: real time 0.7172 MIXING: cpu time 0.0143: real time 0.0143 -------------------------------------------- LOOP: cpu time 156.9978: real time 157.0687 eigenvalue-minimisations : 9456 total energy-change (2. order) :-0.2023307E+01 (-0.2921133E+01) number of electron 1526.0004609 magnetization augmentation part 268.6479787 magnetization Broyden mixing: rms(total) = 0.41719E+01 rms(broyden)= 0.41708E+01 rms(prec ) = 0.46039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4769 1.6902 0.5707 0.5707 0.3124 0.3124 0.0693 0.1228 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -664793.43184562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7146.69200903 PAW double counting = 199738.34882671 -198128.54235997 entropy T*S EENTRO = -0.01242662 eigenvalues EBANDS = -27546.87036662 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1139.78667761 eV energy without entropy = -1139.77425099 energy(sigma->0) = -1139.78253541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.2117: real time 0.2117 SETDIJ: cpu time 0.0783: real time 0.0783 EDDAV: cpu time 154.6144: real time 154.6821 DOS: cpu time 0.0043: real time 0.0043 CHARGE: cpu time 0.9313: real time 0.9397 MIXING: cpu time 0.0118: real time 0.0119 -------------------------------------------- LOOP: cpu time 155.8526: real time 155.9287 eigenvalue-minimisations : 9376 total energy-change (2. order) : 0.4890147E+01 (-0.4726371E+00) number of electron 1526.0004570 magnetization augmentation part 268.9598805 magnetization Broyden mixing: rms(total) = 0.36751E+01 rms(broyden)= 0.36749E+01 rms(prec ) = 0.38330E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4748 1.6465 0.6915 0.6915 0.2972 0.2879 0.2879 0.0693 0.1229 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -664858.73119314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7144.49946212 PAW double counting = 197451.24131807 -195847.33892774 entropy T*S EENTRO = 0.02425678 eigenvalues EBANDS = -27468.62093204 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1134.89653046 eV energy without entropy = -1134.92078725 energy(sigma->0) = -1134.90461606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.1827: real time 0.1827 SETDIJ: cpu time 0.0910: real time 0.0909 EDDAV: cpu time 155.3969: real time 155.4617 DOS: cpu time 0.0057: real time 0.0057 CHARGE: cpu time 0.7704: real time 0.7798 MIXING: cpu time 0.0140: real time 0.0141 -------------------------------------------- LOOP: cpu time 156.4613: real time 156.5355 eigenvalue-minimisations : 9424 total energy-change (2. order) : 0.8752142E+00 (-0.8450226E-01) number of electron 1526.0004570 magnetization augmentation part 269.1332752 magnetization Broyden mixing: rms(total) = 0.34255E+01 rms(broyden)= 0.34255E+01 rms(prec ) = 0.35667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5669 1.5143 1.1911 1.1911 0.4021 0.4021 0.3024 0.3024 0.0693 0.1229 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -664867.16359280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7143.39384122 PAW double counting = 196263.39280634 -194662.61485466 entropy T*S EENTRO = 0.04349454 eigenvalues EBANDS = -27455.10249643 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1134.02131631 eV energy without entropy = -1134.06481084 energy(sigma->0) = -1134.03581448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.1989: real time 0.1989 SETDIJ: cpu time 0.0991: real time 0.0991 EDDAV: cpu time 149.6631: real time 149.7215 DOS: cpu time 0.0064: real time 0.0064 CHARGE: cpu time 0.8995: real time 0.9098 MIXING: cpu time 0.0159: real time 0.0159 -------------------------------------------- LOOP: cpu time 150.8836: real time 150.9522 eigenvalue-minimisations : 9048 total energy-change (2. order) : 0.1886302E+01 (-0.2716410E+00) number of electron 1526.0004537 magnetization augmentation part 269.8230744 magnetization Broyden mixing: rms(total) = 0.25236E+01 rms(broyden)= 0.25235E+01 rms(prec ) = 0.26828E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6398 1.6941 1.6941 1.3366 0.5304 0.5304 0.3168 0.3168 0.0693 0.1229 0.2539 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -664885.58817728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7138.61399687 PAW double counting = 191709.79135435 -190123.52123231 entropy T*S EENTRO = 0.08767365 eigenvalues EBANDS = -27415.54811505 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1132.13501429 eV energy without entropy = -1132.22268794 energy(sigma->0) = -1132.16423884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.1925: real time 0.1924 SETDIJ: cpu time 0.0811: real time 0.0810 EDDAV: cpu time 150.1567: real time 150.2164 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 0.7138: real time 0.7228 MIXING: cpu time 0.0157: real time 0.0157 -------------------------------------------- LOOP: cpu time 151.1657: real time 151.2343 eigenvalue-minimisations : 9096 total energy-change (2. order) : 0.2200745E+01 (-0.1039687E+01) number of electron 1526.0004587 magnetization augmentation part 270.9899635 magnetization Broyden mixing: rms(total) = 0.12895E+01 rms(broyden)= 0.12891E+01 rms(prec ) = 0.14815E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6460 1.9119 1.9119 1.1644 0.5934 0.5934 0.3981 0.0693 0.2980 0.2980 0.1229 0.1725 0.2180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -664998.51010570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7129.94968135 PAW double counting = 184675.81862833 -183117.44051340 entropy T*S EENTRO = 0.05300394 eigenvalues EBANDS = -27263.83444911 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1129.93426910 eV energy without entropy = -1129.98727304 energy(sigma->0) = -1129.95193708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.2050: real time 0.2049 SETDIJ: cpu time 0.0847: real time 0.0847 EDDAV: cpu time 153.8527: real time 153.9361 DOS: cpu time 0.0113: real time 0.0113 CHARGE: cpu time 0.8750: real time 0.8844 MIXING: cpu time 0.0190: real time 0.0190 -------------------------------------------- LOOP: cpu time 155.0484: real time 155.1411 eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1455014E+01 (-0.4188830E+00) number of electron 1526.0004601 magnetization augmentation part 271.4827421 magnetization Broyden mixing: rms(total) = 0.81921E+00 rms(broyden)= 0.81851E+00 rms(prec ) = 0.98804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6721 2.0565 2.0565 0.9104 0.9104 0.8087 0.4050 0.4050 0.3032 0.3032 0.0693 0.1229 0.1718 0.2138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665048.91564620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7125.51426130 PAW double counting = 181557.06697404 -180014.09933486 entropy T*S EENTRO = 0.03129289 eigenvalues EBANDS = -27192.10628768 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1128.47925504 eV energy without entropy = -1128.51054793 energy(sigma->0) = -1128.48968600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.2085: real time 0.2084 SETDIJ: cpu time 0.0916: real time 0.0916 EDDAV: cpu time 154.9410: real time 154.9922 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 0.7611: real time 0.7845 MIXING: cpu time 0.0225: real time 0.0225 -------------------------------------------- LOOP: cpu time 156.0303: real time 156.1050 eigenvalue-minimisations : 9344 total energy-change (2. order) :-0.2525588E+00 (-0.3231147E+00) number of electron 1526.0004634 magnetization augmentation part 272.0785875 magnetization Broyden mixing: rms(total) = 0.10722E+01 rms(broyden)= 0.10715E+01 rms(prec ) = 0.11935E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6792 1.9587 1.9587 1.2128 1.2128 0.6773 0.5502 0.0693 0.4403 0.1229 0.3244 0.3244 0.2787 0.1720 0.2065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665107.89899431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7121.50980323 PAW double counting = 179375.00261699 -177846.70598756 entropy T*S EENTRO = 0.00650570 eigenvalues EBANDS = -27114.67524335 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1128.73181381 eV energy without entropy = -1128.73831951 energy(sigma->0) = -1128.73398238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.2141: real time 0.2141 SETDIJ: cpu time 0.2910: real time 0.2909 EDDAV: cpu time 149.0500: real time 149.1224 DOS: cpu time 0.0044: real time 0.0044 CHARGE: cpu time 0.9317: real time 0.9401 MIXING: cpu time 0.0207: real time 0.0207 -------------------------------------------- LOOP: cpu time 150.5124: real time 150.5931 eigenvalue-minimisations : 8824 total energy-change (2. order) : 0.5663389E+00 (-0.1764729E+00) number of electron 1526.0004620 magnetization augmentation part 271.9501167 magnetization Broyden mixing: rms(total) = 0.61694E+00 rms(broyden)= 0.61622E+00 rms(prec ) = 0.78828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7202 2.0559 1.8639 1.5511 1.5511 0.7271 0.6158 0.6158 0.0693 0.1229 0.3343 0.3343 0.2914 0.2914 0.1720 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665093.25465509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7122.45554907 PAW double counting = 180642.38879770 -179112.19565282 entropy T*S EENTRO = 0.00928487 eigenvalues EBANDS = -27131.59828407 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1128.16547486 eV energy without entropy = -1128.17475974 energy(sigma->0) = -1128.16856982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.2210: real time 0.2209 SETDIJ: cpu time 0.0831: real time 0.0831 EDDAV: cpu time 157.0498: real time 157.1268 DOS: cpu time 0.0044: real time 0.0044 CHARGE: cpu time 0.6986: real time 0.7214 MIXING: cpu time 0.0223: real time 0.0223 -------------------------------------------- LOOP: cpu time 158.0799: real time 158.1795 eigenvalue-minimisations : 9552 total energy-change (2. order) : 0.9023758E-01 (-0.1129971E+00) number of electron 1526.0004609 magnetization augmentation part 271.8640353 magnetization Broyden mixing: rms(total) = 0.41134E+00 rms(broyden)= 0.41100E+00 rms(prec ) = 0.47985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7234 2.5977 1.6184 1.6184 1.5577 0.6858 0.6858 0.6513 0.0693 0.1229 0.3589 0.3589 0.3062 0.3062 0.1720 0.2593 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665129.56973847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7123.00730273 PAW double counting = 181591.15981428 -180060.57037985 entropy T*S EENTRO = 0.06021527 eigenvalues EBANDS = -27096.19193673 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1128.07523728 eV energy without entropy = -1128.13545256 energy(sigma->0) = -1128.09530904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.2076: real time 0.2076 SETDIJ: cpu time 0.0786: real time 0.0785 EDDAV: cpu time 138.9168: real time 138.9760 DOS: cpu time 0.0037: real time 0.0037 CHARGE: cpu time 0.6875: real time 0.6959 MIXING: cpu time 0.0197: real time 0.0196 -------------------------------------------- LOOP: cpu time 139.9145: real time 139.9819 eigenvalue-minimisations : 9176 total energy-change (2. order) : 0.1524622E+00 (-0.3600294E-01) number of electron 1526.0004609 magnetization augmentation part 271.7431341 magnetization Broyden mixing: rms(total) = 0.29106E+00 rms(broyden)= 0.29101E+00 rms(prec ) = 0.31843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7197 2.6773 1.6079 1.6079 1.6244 0.7379 0.7379 0.6515 0.0693 0.4076 0.4076 0.1229 0.3203 0.3203 0.2814 0.2814 0.1720 0.2067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665153.03658350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7123.49740072 PAW double counting = 182136.02755588 -180604.52422970 entropy T*S EENTRO = 0.04510461 eigenvalues EBANDS = -27073.96150860 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.92277510 eV energy without entropy = -1127.96787971 energy(sigma->0) = -1127.93780997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 0.1629: real time 0.1628 SETDIJ: cpu time 0.0525: real time 0.0525 EDDAV: cpu time 141.3032: real time 141.3604 DOS: cpu time 0.0039: real time 0.0039 CHARGE: cpu time 0.6665: real time 0.6822 MIXING: cpu time 0.0188: real time 0.0188 -------------------------------------------- LOOP: cpu time 142.2084: real time 142.2812 eigenvalue-minimisations : 9352 total energy-change (2. order) : 0.2816115E-02 (-0.1148672E-01) number of electron 1526.0004611 magnetization augmentation part 271.7065496 magnetization Broyden mixing: rms(total) = 0.27037E+00 rms(broyden)= 0.27034E+00 rms(prec ) = 0.31050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7563 2.8584 1.6802 1.6802 1.7411 0.9420 0.9420 0.7097 0.5080 0.5080 0.0693 0.1229 0.3256 0.3256 0.2955 0.2955 0.1720 0.2060 0.2319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665168.16004511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7123.57859412 PAW double counting = 182161.97003617 -180630.30030205 entropy T*S EENTRO = 0.03805493 eigenvalues EBANDS = -27059.07578253 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.91995899 eV energy without entropy = -1127.95801392 energy(sigma->0) = -1127.93264397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 0.1664: real time 0.1664 SETDIJ: cpu time 0.0645: real time 0.0645 EDDAV: cpu time 141.5847: real time 141.6285 DOS: cpu time 0.0047: real time 0.0047 CHARGE: cpu time 0.7887: real time 0.7978 MIXING: cpu time 0.0181: real time 0.0181 -------------------------------------------- LOOP: cpu time 142.6278: real time 142.6806 eigenvalue-minimisations : 9296 total energy-change (2. order) : 0.4771513E-02 (-0.1479143E-01) number of electron 1526.0004609 magnetization augmentation part 271.6775194 magnetization Broyden mixing: rms(total) = 0.24448E+00 rms(broyden)= 0.24443E+00 rms(prec ) = 0.27905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7629 3.0095 1.7309 1.7309 1.5609 1.0847 1.0847 0.7663 0.5743 0.5743 0.0693 0.1229 0.3459 0.3459 0.3137 0.3137 0.1720 0.2648 0.2068 0.2232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665192.69031476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7123.77629940 PAW double counting = 182171.55370774 -180639.23314026 entropy T*S EENTRO = 0.04957387 eigenvalues EBANDS = -27035.40079894 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.91518748 eV energy without entropy = -1127.96476134 energy(sigma->0) = -1127.93171210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 0.1695: real time 0.1695 SETDIJ: cpu time 0.0649: real time 0.0649 EDDAV: cpu time 141.4242: real time 141.4809 DOS: cpu time 0.0045: real time 0.0045 CHARGE: cpu time 0.6935: real time 0.7009 MIXING: cpu time 0.0202: real time 0.0202 -------------------------------------------- LOOP: cpu time 142.3775: real time 142.4415 eigenvalue-minimisations : 9312 total energy-change (2. order) : 0.4900369E-01 (-0.1080576E-01) number of electron 1526.0004604 magnetization augmentation part 271.5907095 magnetization Broyden mixing: rms(total) = 0.12924E+00 rms(broyden)= 0.12912E+00 rms(prec ) = 0.16534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7654 3.0214 1.7237 1.7237 1.5177 1.5177 0.8867 0.8867 0.6354 0.6354 0.0693 0.1229 0.3865 0.3865 0.3142 0.3142 0.1720 0.2827 0.2827 0.2063 0.2228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665203.62533140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7124.37786892 PAW double counting = 182617.71938159 -181083.54316334 entropy T*S EENTRO = 0.05410290 eigenvalues EBANDS = -27026.87852794 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.86618379 eV energy without entropy = -1127.92028669 energy(sigma->0) = -1127.88421809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 0.1732: real time 0.1732 SETDIJ: cpu time 0.0915: real time 0.0915 EDDAV: cpu time 147.6195: real time 147.6708 DOS: cpu time 0.0045: real time 0.0045 CHARGE: cpu time 0.6996: real time 0.7146 MIXING: cpu time 0.0272: real time 0.0272 -------------------------------------------- LOOP: cpu time 148.6160: real time 148.6823 eigenvalue-minimisations : 9544 total energy-change (2. order) : 0.1373470E-01 (-0.3908907E-02) number of electron 1526.0004604 magnetization augmentation part 271.5387147 magnetization Broyden mixing: rms(total) = 0.86857E-01 rms(broyden)= 0.86813E-01 rms(prec ) = 0.10606E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7705 3.2149 1.7440 1.7440 1.8334 1.1750 1.1750 0.7300 0.7300 0.6236 0.0693 0.4438 0.4438 0.1229 0.1720 0.3198 0.3198 0.3121 0.3121 0.2663 0.2066 0.2217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665222.73591206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7124.63208302 PAW double counting = 182768.75254928 -181233.65978840 entropy T*S EENTRO = 0.05481964 eigenvalues EBANDS = -27008.92568605 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.85244909 eV energy without entropy = -1127.90726873 energy(sigma->0) = -1127.87072230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 0.3023: real time 0.3023 SETDIJ: cpu time 0.0645: real time 0.0645 EDDAV: cpu time 143.9158: real time 143.9763 DOS: cpu time 0.0038: real time 0.0038 CHARGE: cpu time 0.7058: real time 0.7142 MIXING: cpu time 0.0261: real time 0.0261 -------------------------------------------- LOOP: cpu time 145.0190: real time 145.0879 eigenvalue-minimisations : 9256 total energy-change (2. order) : 0.4986938E-02 (-0.8519516E-03) number of electron 1526.0004605 magnetization augmentation part 271.5388277 magnetization Broyden mixing: rms(total) = 0.60522E-01 rms(broyden)= 0.60508E-01 rms(prec ) = 0.71806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7853 3.3591 1.7289 1.7289 1.4473 1.4123 1.4123 0.8589 0.8589 0.7071 0.5142 0.5142 0.0693 0.1229 0.3742 0.3742 0.3152 0.3152 0.1720 0.2815 0.2815 0.2065 0.2219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665229.67711161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7124.58022024 PAW double counting = 182706.59566547 -181171.65163809 entropy T*S EENTRO = 0.05123564 eigenvalues EBANDS = -27001.77531928 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.84746215 eV energy without entropy = -1127.89869780 energy(sigma->0) = -1127.86454070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 0.2273: real time 0.2274 SETDIJ: cpu time 0.1222: real time 0.1222 EDDAV: cpu time 153.9945: real time 154.0640 DOS: cpu time 0.0044: real time 0.0044 CHARGE: cpu time 0.7027: real time 0.7119 MIXING: cpu time 0.0359: real time 0.0359 -------------------------------------------- LOOP: cpu time 155.0877: real time 155.1664 eigenvalue-minimisations : 9424 total energy-change (2. order) : 0.2785629E-03 (-0.4320650E-03) number of electron 1526.0004604 magnetization augmentation part 271.5396938 magnetization Broyden mixing: rms(total) = 0.45543E-01 rms(broyden)= 0.45534E-01 rms(prec ) = 0.53822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8131 3.2047 1.7139 1.7139 1.8830 1.8830 1.1480 1.1480 0.8206 0.8206 0.6032 0.6032 0.0693 0.4185 0.4185 0.1229 0.3172 0.3172 0.1720 0.3311 0.2894 0.2743 0.2065 0.2219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665235.86121215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7124.58270960 PAW double counting = 182712.03852826 -181177.06719149 entropy T*S EENTRO = 0.05090401 eigenvalues EBANDS = -26995.62040730 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.84718359 eV energy without entropy = -1127.89808760 energy(sigma->0) = -1127.86415159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 0.3321: real time 0.3321 SETDIJ: cpu time 0.0739: real time 0.0739 EDDAV: cpu time 154.4578: real time 154.5236 DOS: cpu time 0.0076: real time 0.0076 CHARGE: cpu time 0.7345: real time 0.7430 MIXING: cpu time 0.0331: real time 0.0331 -------------------------------------------- LOOP: cpu time 155.6397: real time 155.7139 eigenvalue-minimisations : 9464 total energy-change (2. order) :-0.2507037E-02 (-0.5768536E-03) number of electron 1526.0004604 magnetization augmentation part 271.5338005 magnetization Broyden mixing: rms(total) = 0.48521E-01 rms(broyden)= 0.48515E-01 rms(prec ) = 0.55930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8254 3.1049 2.2227 2.2227 1.7275 1.7275 1.2448 1.2448 0.8145 0.8145 0.6147 0.6147 0.0693 0.4359 0.4359 0.1229 0.3174 0.3174 0.3401 0.1720 0.2065 0.2913 0.2219 0.2631 0.2631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665241.66936358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7124.62324143 PAW double counting = 182743.86537299 -181208.72731818 entropy T*S EENTRO = 0.05149353 eigenvalues EBANDS = -26990.02260228 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.84969063 eV energy without entropy = -1127.90118415 energy(sigma->0) = -1127.86685514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 0.2187: real time 0.2186 SETDIJ: cpu time 0.0779: real time 0.0779 EDDAV: cpu time 153.3128: real time 153.3937 DOS: cpu time 0.0048: real time 0.0048 CHARGE: cpu time 0.7315: real time 0.7410 MIXING: cpu time 0.0344: real time 0.0344 -------------------------------------------- LOOP: cpu time 154.3809: real time 154.4711 eigenvalue-minimisations : 9296 total energy-change (2. order) :-0.4835366E-03 (-0.3591127E-03) number of electron 1526.0004605 magnetization augmentation part 271.5323061 magnetization Broyden mixing: rms(total) = 0.36347E-01 rms(broyden)= 0.36342E-01 rms(prec ) = 0.41244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8239 3.4882 2.1397 2.1397 1.7280 1.7280 1.2565 1.2565 0.9209 0.7628 0.7628 0.5563 0.0693 0.4478 0.4478 0.1229 0.3633 0.3633 0.3162 0.3162 0.1720 0.2829 0.2829 0.2065 0.2219 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665249.10949980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7124.62633058 PAW double counting = 182734.59886709 -181199.42689201 entropy T*S EENTRO = 0.05134876 eigenvalues EBANDS = -26982.61981427 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.85017416 eV energy without entropy = -1127.90152293 energy(sigma->0) = -1127.86729042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- POTLOK: cpu time 0.3713: real time 0.3712 SETDIJ: cpu time 0.1134: real time 0.1133 EDDAV: cpu time 156.4313: real time 156.5126 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.9885: real time 0.9990 MIXING: cpu time 0.0369: real time 0.0369 -------------------------------------------- LOOP: cpu time 157.9473: real time 158.0389 eigenvalue-minimisations : 9328 total energy-change (2. order) :-0.5482831E-03 (-0.1797449E-03) number of electron 1526.0004605 magnetization augmentation part 271.5393034 magnetization Broyden mixing: rms(total) = 0.21875E-01 rms(broyden)= 0.21867E-01 rms(prec ) = 0.25852E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8459 3.9807 1.9774 1.9494 1.9494 1.7178 1.7178 1.1315 1.1315 0.7866 0.7866 0.5360 0.5137 0.5137 0.0693 0.1229 0.4079 0.3658 0.3167 0.3167 0.1720 0.3065 0.2903 0.2749 0.2065 0.2219 0.2298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665254.55590884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7124.57859584 PAW double counting = 182679.10139332 -181144.08209862 entropy T*S EENTRO = 0.05037950 eigenvalues EBANDS = -26976.97256913 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.85072245 eV energy without entropy = -1127.90110195 energy(sigma->0) = -1127.86751562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- POTLOK: cpu time 0.2250: real time 0.2250 SETDIJ: cpu time 0.0856: real time 0.0855 EDDAV: cpu time 158.2449: real time 158.3373 DOS: cpu time 0.0047: real time 0.0047 CHARGE: cpu time 0.7329: real time 0.7416 MIXING: cpu time 0.0552: real time 0.0552 -------------------------------------------- LOOP: cpu time 159.3490: real time 159.4500 eigenvalue-minimisations : 9296 total energy-change (2. order) :-0.1124579E-02 (-0.1480706E-03) number of electron 1526.0004606 magnetization augmentation part 271.5477174 magnetization Broyden mixing: rms(total) = 0.12433E-01 rms(broyden)= 0.12419E-01 rms(prec ) = 0.14298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8570 4.0495 2.3311 2.0712 2.0712 1.7155 1.7155 1.1469 1.1469 0.8185 0.8185 0.5632 0.5292 0.5292 0.0693 0.1229 0.4298 0.3783 0.3171 0.3171 0.1720 0.3332 0.2964 0.2728 0.2728 0.2065 0.2219 0.2227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665259.82288625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7124.53343112 PAW double counting = 182621.04400800 -181086.17148871 entropy T*S EENTRO = 0.04953409 eigenvalues EBANDS = -26971.51393076 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.85184703 eV energy without entropy = -1127.90138112 energy(sigma->0) = -1127.86835839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- POTLOK: cpu time 0.4873: real time 0.4873 SETDIJ: cpu time 0.0864: real time 0.0864 EDDAV: cpu time 155.9821: real time 156.0503 DOS: cpu time 0.0105: real time 0.0105 CHARGE: cpu time 0.7735: real time 0.7861 MIXING: cpu time 0.0359: real time 0.0359 -------------------------------------------- LOOP: cpu time 157.3772: real time 157.4579 eigenvalue-minimisations : 9296 total energy-change (2. order) :-0.9283722E-03 (-0.5611147E-04) number of electron 1526.0004606 magnetization augmentation part 271.5493960 magnetization Broyden mixing: rms(total) = 0.92901E-02 rms(broyden)= 0.92870E-02 rms(prec ) = 0.10317E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8610 3.6936 2.8208 2.1693 2.1693 1.7215 1.7215 1.1700 1.1700 0.8437 0.8437 0.6405 0.5506 0.5506 0.0693 0.1229 0.3961 0.3961 0.3972 0.3795 0.3166 0.3166 0.1720 0.2853 0.2795 0.2065 0.2618 0.2220 0.2212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665262.19038238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7124.53190009 PAW double counting = 182610.87708415 -181076.00718213 entropy T*S EENTRO = 0.04981974 eigenvalues EBANDS = -26969.14350036 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.85277540 eV energy without entropy = -1127.90259514 energy(sigma->0) = -1127.86938198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- POTLOK: cpu time 0.4508: real time 0.4507 SETDIJ: cpu time 0.0885: real time 0.0885 EDDAV: cpu time 137.9001: real time 137.9691 DOS: cpu time 0.0074: real time 0.0074 CHARGE: cpu time 0.7410: real time 0.7519 MIXING: cpu time 0.0376: real time 0.0376 -------------------------------------------- LOOP: cpu time 139.2260: real time 139.3058 eigenvalue-minimisations : 7896 total energy-change (2. order) :-0.9833360E-03 (-0.2164461E-04) number of electron 1526.0004606 magnetization augmentation part 271.5477402 magnetization Broyden mixing: rms(total) = 0.47490E-02 rms(broyden)= 0.47469E-02 rms(prec ) = 0.56718E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8938 4.3298 2.8609 2.7092 1.7242 1.7242 1.5395 1.5395 1.0230 1.0230 0.7736 0.7280 0.7280 0.5660 0.5660 0.0693 0.4537 0.4537 0.1229 0.3532 0.3532 0.3168 0.3168 0.1720 0.2845 0.2789 0.2065 0.2621 0.2219 0.2210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665264.49887114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7124.54385835 PAW double counting = 182623.11649812 -181088.21650423 entropy T*S EENTRO = 0.04962663 eigenvalues EBANDS = -26966.87785196 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.85375874 eV energy without entropy = -1127.90338537 energy(sigma->0) = -1127.87030095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: cpu time 0.1993: real time 0.1993 SETDIJ: cpu time 0.0952: real time 0.0952 EDDAV: cpu time 141.2356: real time 141.3062 DOS: cpu time 0.0064: real time 0.0064 CHARGE: cpu time 0.7553: real time 0.7671 MIXING: cpu time 0.0368: real time 0.0368 -------------------------------------------- LOOP: cpu time 142.3293: real time 142.4116 eigenvalue-minimisations : 8216 total energy-change (2. order) :-0.7999072E-03 (-0.2331944E-04) number of electron 1526.0004606 magnetization augmentation part 271.5465826 magnetization Broyden mixing: rms(total) = 0.60474E-02 rms(broyden)= 0.60453E-02 rms(prec ) = 0.71012E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9053 4.5680 3.1641 2.4299 1.7233 1.7233 1.6187 1.6187 1.0835 1.0835 0.9046 0.8022 0.8022 0.5758 0.5758 0.0693 0.4606 0.4606 0.1229 0.3773 0.3773 0.3167 0.3167 0.1720 0.3384 0.2871 0.2767 0.2065 0.2617 0.2219 0.2210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665267.63507687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7124.55192021 PAW double counting = 182632.58911498 -181097.68305975 entropy T*S EENTRO = 0.04942781 eigenvalues EBANDS = -26963.75637050 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.85455864 eV energy without entropy = -1127.90398645 energy(sigma->0) = -1127.87103458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- POTLOK: cpu time 0.2076: real time 0.2076 SETDIJ: cpu time 0.1130: real time 0.1130 EDDAV: cpu time 129.5614: real time 129.6266 DOS: cpu time 0.0106: real time 0.0106 CHARGE: cpu time 0.6859: real time 0.6945 MIXING: cpu time 0.0429: real time 0.0429 -------------------------------------------- LOOP: cpu time 130.6221: real time 130.6958 eigenvalue-minimisations : 7400 total energy-change (2. order) :-0.1612574E-03 (-0.7788879E-05) number of electron 1526.0004606 magnetization augmentation part 271.5471106 magnetization Broyden mixing: rms(total) = 0.48788E-02 rms(broyden)= 0.48781E-02 rms(prec ) = 0.59468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 4.7451 3.4049 2.5732 1.7246 1.7246 1.6577 1.4357 1.4357 1.0117 1.0117 0.8009 0.8009 0.5833 0.5833 0.0693 0.4790 0.4790 0.1229 0.3963 0.3963 0.1720 0.3169 0.3169 0.3286 0.3286 0.2065 0.2813 0.2813 0.2617 0.2219 0.2210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665268.65387024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7124.54554680 PAW double counting = 182626.52438823 -181091.63897135 entropy T*S EENTRO = 0.04940726 eigenvalues EBANDS = -26962.71070608 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.85471990 eV energy without entropy = -1127.90412716 energy(sigma->0) = -1127.87118899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- POTLOK: cpu time 0.2129: real time 0.2129 SETDIJ: cpu time 0.0830: real time 0.0830 EDDAV: cpu time 121.0409: real time 121.1184 DOS: cpu time 0.0059: real time 0.0059 CHARGE: cpu time 0.6987: real time 0.7073 MIXING: cpu time 0.0702: real time 0.0702 -------------------------------------------- LOOP: cpu time 122.1124: real time 122.1984 eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.1605744E-03 (-0.4810076E-05) number of electron 1526.0004606 magnetization augmentation part 271.5488502 magnetization Broyden mixing: rms(total) = 0.36118E-02 rms(broyden)= 0.36108E-02 rms(prec ) = 0.44784E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9395 5.3123 3.6066 2.6948 1.7249 1.7249 1.6339 1.6339 1.5563 1.0407 1.0407 0.8051 0.8051 0.6081 0.0693 0.5575 0.5135 0.5135 0.1229 0.4329 0.4329 0.1720 0.3168 0.3168 0.3469 0.3469 0.2065 0.2845 0.2796 0.2627 0.2594 0.2219 0.2210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665269.44158515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7124.53559727 PAW double counting = 182618.62547036 -181083.77448406 entropy T*S EENTRO = 0.04937242 eigenvalues EBANDS = -26961.87873680 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.85488047 eV energy without entropy = -1127.90425290 energy(sigma->0) = -1127.87133795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- POTLOK: cpu time 0.2809: real time 0.2813 SETDIJ: cpu time 0.1244: real time 0.1244 EDDAV: cpu time 116.3862: real time 116.4806 DOS: cpu time 0.0067: real time 0.0067 CHARGE: cpu time 0.8095: real time 0.8197 MIXING: cpu time 0.0449: real time 0.0449 -------------------------------------------- LOOP: cpu time 117.6534: real time 117.7582 eigenvalue-minimisations : 6184 total energy-change (2. order) :-0.1474094E-03 (-0.3855378E-05) number of electron 1526.0004606 magnetization augmentation part 271.5497470 magnetization Broyden mixing: rms(total) = 0.28203E-02 rms(broyden)= 0.28191E-02 rms(prec ) = 0.35068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9509 5.8856 3.4291 2.8590 1.7236 1.7236 1.8531 1.8531 1.1874 1.0909 1.0909 0.8247 0.8247 0.7364 0.5515 0.5515 0.5604 0.0693 0.4428 0.4428 0.1229 0.3576 0.3576 0.3167 0.3167 0.1720 0.3258 0.2868 0.2765 0.2065 0.2619 0.2219 0.2209 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665270.47799709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7124.53094715 PAW double counting = 182615.57489200 -181080.74261153 entropy T*S EENTRO = 0.04931390 eigenvalues EBANDS = -26960.81905779 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.85502788 eV energy without entropy = -1127.90434178 energy(sigma->0) = -1127.87146585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- POTLOK: cpu time 0.2011: real time 0.2011 SETDIJ: cpu time 0.3416: real time 0.3415 EDDAV: cpu time 111.9056: real time 111.9805 DOS: cpu time 0.0065: real time 0.0065 CHARGE: cpu time 0.8754: real time 0.8859 MIXING: cpu time 0.0433: real time 0.0433 -------------------------------------------- LOOP: cpu time 113.3742: real time 113.4594 eigenvalue-minimisations : 5536 total energy-change (2. order) :-0.4276590E-04 (-0.1250687E-05) number of electron 1526.0004606 magnetization augmentation part 271.5493827 magnetization Broyden mixing: rms(total) = 0.21594E-02 rms(broyden)= 0.21591E-02 rms(prec ) = 0.28598E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9457 5.9034 3.3422 2.9013 1.9687 1.9687 1.7232 1.7232 1.1651 1.1651 0.9900 0.9900 0.7791 0.7791 0.5722 0.5722 0.5876 0.0693 0.1229 0.4429 0.4429 0.3846 0.3846 0.1720 0.3169 0.3169 0.3321 0.3321 0.2839 0.2793 0.2065 0.2616 0.2219 0.2210 0.2309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665271.15817640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7124.53429290 PAW double counting = 182618.85298883 -181084.01186442 entropy T*S EENTRO = 0.04931265 eigenvalues EBANDS = -26960.15110969 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.85507065 eV energy without entropy = -1127.90438330 energy(sigma->0) = -1127.87150820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- POTLOK: cpu time 0.2386: real time 0.2385 SETDIJ: cpu time 0.1286: real time 0.1286 EDDAV: cpu time 92.1852: real time 92.2789 DOS: cpu time 0.0080: real time 0.0080 -------------------------------------------- LOOP: cpu time 92.5610: real time 92.6546 eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3501656E-05 (-0.3687606E-06) number of electron 1526.0004606 magnetization augmentation part 271.5493827 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 470857.55747494 -Hartree energ DENC = -665271.29412259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7124.53709158 PAW double counting = 182620.80198982 -181085.95210841 entropy T*S EENTRO = 0.04940037 eigenvalues EBANDS = -26960.02681041 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1127.85507415 eV energy without entropy = -1127.90447452 energy(sigma->0) = -1127.87154094 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0818 1.0894 (the norm of the test charge is 1.0000) 1 -74.3219 2 -74.4085 3 -74.6228 4 -74.6137 5 -74.6490 6 -74.5970 7 -74.5832 8 -74.4978 9 -74.5892 10 -74.5035 11 -74.5535 12 -74.5570 13 -74.3323 14 -74.2146 15 -74.6263 16 -74.6215 17 -74.6447 18 -74.6081 19 -74.3684 20 -74.4993 21 -74.6009 22 -74.4200 23 -74.5443 24 -74.5539 25 -74.3374 26 -74.4123 27 -74.6179 28 -74.6152 29 -74.6412 30 -74.6242 31 -74.4950 32 -74.4935 33 -74.5995 34 -74.4810 35 -74.5857 36 -74.5545 37 -74.3376 38 -74.2981 39 -74.6175 40 -74.6180 41 -74.6409 42 -74.6131 43 -74.4931 44 -74.4970 45 -74.5996 46 -74.5397 47 -74.5849 48 -74.5520 49 -74.3324 50 -73.7575 51 -74.6190 52 -74.6180 53 -74.6388 54 -74.6095 55 -74.3593 56 -74.4976 57 -74.6048 58 -74.3328 59 -74.5701 60 -74.5531 61 -74.3258 62 -74.2128 63 -74.6278 64 -74.6215 65 -74.6463 66 -74.6088 67 -74.6564 68 -74.4993 69 -74.5978 70 -74.4215 71 -74.4846 72 -74.5539 73 -74.3324 74 -74.3844 75 -74.6258 76 -74.6302 77 -74.6450 78 -74.6279 79 -74.3686 80 -74.4939 81 -74.6011 82 -74.4972 83 -74.5440 84 -74.5527 85 -74.3238 86 -74.3025 87 -74.6427 88 -74.6180 89 -74.6351 90 -74.6130 91 -74.2512 92 -74.4970 93 -74.5972 94 -74.5426 95 -74.5574 96 -74.5519 97 -74.3324 98 -74.4144 99 -74.6186 100 -74.6139 101 -74.6386 102 -74.5976 103 -74.3601 104 -74.4978 105 -74.6049 106 -74.5048 107 -74.5697 108 -74.5570 109 -99.7815 E-fermi : 7.1639 XC(G=0): -9.7840 alpha+bet :-13.4148 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -54.3531 2.00000 2 -54.1072 2.00000 3 -54.0432 2.00000 4 -53.9846 2.00000 5 -53.9820 2.00000 6 -53.9816 2.00000 7 -53.9804 2.00000 8 -53.9783 2.00000 9 -53.9380 2.00000 10 -53.9372 2.00000 11 -53.9371 2.00000 12 -53.9341 2.00000 13 -53.9310 2.00000 14 -53.9120 2.00000 15 -53.9116 2.00000 16 -53.9086 2.00000 17 -53.9086 2.00000 18 -53.9018 2.00000 19 -53.8959 2.00000 20 -53.8931 2.00000 21 -53.8918 2.00000 22 -53.8908 2.00000 23 -53.8895 2.00000 24 -53.8795 2.00000 25 -53.8787 2.00000 26 -53.8769 2.00000 27 -53.8767 2.00000 28 -53.8638 2.00000 29 -53.8636 2.00000 30 -53.8552 2.00000 31 -53.8511 2.00000 32 -53.8485 2.00000 33 -53.8451 2.00000 34 -53.8449 2.00000 35 -53.8433 2.00000 36 -53.8414 2.00000 37 -53.8323 2.00000 38 -53.8309 2.00000 39 -53.8307 2.00000 40 -53.8301 2.00000 41 -53.8285 2.00000 42 -53.8239 2.00000 43 -53.8175 2.00000 44 -53.8088 2.00000 45 -53.8072 2.00000 46 -53.8060 2.00000 47 -53.8055 2.00000 48 -53.8023 2.00000 49 -53.7993 2.00000 50 -53.7935 2.00000 51 -53.7924 2.00000 52 -53.7871 2.00000 53 -53.7843 2.00000 54 -53.7827 2.00000 55 -53.7732 2.00000 56 -53.7705 2.00000 57 -53.7660 2.00000 58 -53.7647 2.00000 59 -53.7623 2.00000 60 -53.7618 2.00000 61 -53.7609 2.00000 62 -53.7596 2.00000 63 -53.7592 2.00000 64 -53.7569 2.00000 65 -53.7515 2.00000 66 -53.7505 2.00000 67 -53.7499 2.00000 68 -53.7491 2.00000 69 -53.7466 2.00000 70 -53.7319 2.00000 71 -53.7304 2.00000 72 -53.7132 2.00000 73 -53.7113 2.00000 74 -53.7103 2.00000 75 -53.7102 2.00000 76 -53.7094 2.00000 77 -53.7093 2.00000 78 -53.7087 2.00000 79 -53.7084 2.00000 80 -53.7070 2.00000 81 -53.7066 2.00000 82 -53.6992 2.00000 83 -53.6947 2.00000 84 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5.77074 -0.024677 0.024812 0.976634 5.84795 9.04274 23.18601 -1.951156 -2.475631 1.591354 3.90628 7.05637 15.16750 -0.006215 0.006640 0.140500 5.47239 8.62248 13.60139 0.025802 0.018487 -0.119910 3.90628 7.05637 12.03528 -0.021962 0.022694 0.106246 5.47239 8.62248 16.73361 -0.067806 -0.016850 -0.092530 2.17093 8.77329 23.33103 -1.615756 1.626107 -0.687457 5.47239 8.62248 7.33694 0.014008 -0.027668 -1.396355 3.90628 7.05637 8.90306 0.005866 -0.006124 -0.008421 5.47239 8.62248 19.86582 -0.919288 -0.380570 0.180026 3.90628 7.05637 18.29971 -0.322437 0.326355 0.369328 5.47239 8.62248 10.46917 0.021695 -0.004266 -0.087484 7.03850 0.79193 5.77074 -0.001125 -0.002827 1.001998 8.68235 2.27972 22.98485 1.408055 -1.413414 1.530372 7.03850 0.79193 15.16750 -0.016613 0.022286 0.113070 8.60461 2.35804 13.60139 0.005050 -0.005154 -0.148076 7.03850 0.79193 12.03528 0.015752 -0.010211 0.143033 8.60461 2.35804 16.73361 0.055801 -0.056610 -0.177797 6.89745 0.66097 21.55445 2.741056 2.191180 -2.115903 8.60461 2.35804 7.33694 -0.003337 0.002511 -1.405340 7.03850 0.79193 8.90306 0.012176 0.003443 -0.034139 8.60461 2.35804 19.86582 -0.011075 0.021547 0.142228 7.03850 0.79193 18.29971 0.026443 0.059890 0.479586 8.60461 2.35804 10.46917 0.015192 -0.015659 -0.111845 7.03850 3.92415 5.77074 0.004760 -0.004515 0.971362 8.84326 5.87526 23.18430 -1.517363 -0.501687 -0.247207 7.03850 3.92415 15.16750 -0.013924 0.013615 0.179132 8.60461 5.49026 13.60139 -0.012879 0.024985 -0.102972 7.03850 3.92415 12.03528 -0.007887 0.007600 0.189918 8.60461 5.49026 16.73361 0.016721 0.049627 0.025378 7.29456 3.66690 21.82639 2.328777 -2.302972 -1.363573 8.60461 5.49026 7.33694 -0.007454 -0.008232 -1.384866 7.03850 3.92415 8.90306 -0.019190 0.019469 -0.040338 8.60461 5.49026 19.86582 -0.419587 0.220997 0.745852 7.03850 3.92415 18.29971 0.175409 -0.174989 0.284148 8.60461 5.49026 10.46917 -0.007376 0.009207 -0.086081 7.03850 7.05637 5.77074 -0.001444 -0.009376 0.960301 8.58774 8.45652 23.15605 0.702793 1.567553 0.572862 7.03850 7.05637 15.16750 0.027072 0.017135 0.082932 8.60461 8.62248 13.60139 -0.004886 -0.020586 -0.078317 7.03850 7.05637 12.03528 0.002161 -0.012553 0.158719 8.60461 8.62248 16.73361 0.005823 -0.146775 0.092408 6.78646 7.03852 21.46117 5.716159 6.719092 -0.446269 8.60461 8.62248 7.33694 -0.013631 0.008024 -1.372751 7.03850 7.05637 8.90306 0.003353 0.000403 -0.026024 8.60461 8.62248 19.86582 -0.335288 -0.214989 0.343784 7.03850 7.05637 18.29971 0.296977 0.240289 0.091684 8.60461 8.62248 10.46917 0.029980 0.012920 -0.067884 5.84241 5.10402 23.99730 1.290670 -1.380317 15.874300 ----------------------------------------------------------------------------------- total drift: -0.010150 0.013924 -0.057763 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1127.8550741513 eV energy without entropy= -1127.9044745228 energy(sigma->0) = -1127.87154094 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.3414: real time 0.3414 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 6096.7633: real time 6099.9661 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 2.143 5.872 3.406 11.420 2 2.158 5.919 3.347 11.423 3 2.174 5.997 3.354 11.525 4 2.174 5.996 3.357 11.528 5 2.174 5.998 3.348 11.521 6 2.174 5.998 3.353 11.525 7 2.166 5.974 3.338 11.478 8 2.173 5.987 3.348 11.508 9 2.172 5.993 3.359 11.524 10 2.168 5.979 3.366 11.513 11 2.172 5.996 3.357 11.526 12 2.173 5.996 3.362 11.531 13 2.143 5.872 3.405 11.419 14 2.167 5.870 3.597 11.634 15 2.174 5.997 3.355 11.526 16 2.174 5.996 3.357 11.527 17 2.174 5.997 3.350 11.522 18 2.174 5.996 3.355 11.525 19 2.181 5.993 3.486 11.660 20 2.173 5.987 3.348 11.509 21 2.172 5.993 3.358 11.523 22 2.167 5.966 3.380 11.513 23 2.173 5.995 3.356 11.523 24 2.173 5.996 3.362 11.531 25 2.143 5.872 3.404 11.419 26 2.136 5.791 3.437 11.365 27 2.174 5.996 3.355 11.526 28 2.174 5.997 3.357 11.527 29 2.174 5.998 3.349 11.521 30 2.173 5.996 3.353 11.522 31 2.178 5.978 3.378 11.534 32 2.173 5.987 3.348 11.509 33 2.172 5.993 3.358 11.523 34 2.160 5.956 3.340 11.456 35 2.173 5.994 3.352 11.519 36 2.173 5.996 3.363 11.531 37 2.143 5.872 3.404 11.419 38 2.154 5.896 3.477 11.527 39 2.174 5.996 3.355 11.526 40 2.174 5.996 3.358 11.528 41 2.174 5.998 3.349 11.521 42 2.174 5.997 3.354 11.525 43 2.178 5.978 3.380 11.536 44 2.173 5.987 3.348 11.508 45 2.172 5.993 3.358 11.523 46 2.160 5.971 3.348 11.479 47 2.173 5.994 3.352 11.519 48 2.173 5.996 3.362 11.531 49 2.143 5.872 3.405 11.419 50 2.266 5.994 4.446 12.705 51 2.174 5.997 3.354 11.526 52 2.174 5.996 3.358 11.528 53 2.174 5.998 3.350 11.522 54 2.175 5.995 3.356 11.526 55 2.177 5.974 3.569 11.720 56 2.173 5.988 3.348 11.508 57 2.172 5.993 3.358 11.523 58 2.193 6.007 3.621 11.821 59 2.173 5.992 3.359 11.524 60 2.173 5.996 3.362 11.531 61 2.143 5.872 3.406 11.420 62 2.168 5.869 3.597 11.634 63 2.174 5.996 3.357 11.526 64 2.174 5.996 3.357 11.527 65 2.174 5.997 3.350 11.522 66 2.174 5.996 3.355 11.525 67 2.123 5.858 3.313 11.294 68 2.173 5.987 3.348 11.509 69 2.172 5.993 3.359 11.524 70 2.167 5.966 3.380 11.512 71 2.175 5.988 3.363 11.526 72 2.173 5.996 3.362 11.531 73 2.143 5.872 3.405 11.419 74 2.162 5.908 3.477 11.547 75 2.174 5.997 3.355 11.526 76 2.174 5.997 3.355 11.526 77 2.174 5.997 3.350 11.522 78 2.174 5.996 3.353 11.523 79 2.181 5.994 3.485 11.660 80 2.173 5.988 3.348 11.508 81 2.172 5.993 3.358 11.523 82 2.165 5.973 3.362 11.501 83 2.173 5.995 3.355 11.523 84 2.173 5.996 3.363 11.532 85 2.143 5.872 3.405 11.419 86 2.153 5.896 3.476 11.524 87 2.173 5.998 3.353 11.524 88 2.174 5.996 3.358 11.528 89 2.174 5.998 3.350 11.522 90 2.174 5.997 3.354 11.525 91 2.181 5.943 3.591 11.715 92 2.173 5.987 3.348 11.508 93 2.172 5.993 3.358 11.523 94 2.160 5.971 3.347 11.477 95 2.172 5.988 3.366 11.525 96 2.173 5.996 3.362 11.531 97 2.143 5.872 3.405 11.419 98 2.158 5.919 3.344 11.421 99 2.174 5.997 3.355 11.526 100 2.174 5.996 3.357 11.528 101 2.174 5.998 3.350 11.522 102 2.174 5.999 3.352 11.525 103 2.177 5.973 3.567 11.717 104 2.173 5.987 3.348 11.508 105 2.172 5.993 3.358 11.523 106 2.168 5.979 3.365 11.512 107 2.173 5.992 3.359 11.524 108 2.173 5.996 3.362 11.531 109 1.155 1.040 9.969 12.164 -------------------------------------------------- tot 235.49 645.99 376.00 1257.49 total amount of memory used by VASP MPI-rank0 435979. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 22826. 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): 6276.379 User time (sec): 5447.335 System time (sec): 829.044 Elapsed time (sec): 6299.198 Maximum memory used (kb): 900908. Average memory used (kb): 0. Minor page faults: 956743 Major page faults: 0 Voluntary context switches: 78115