vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from svn 13539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2021.09.28 00:22:08 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Mo_sv 02Feb2006 POTCAR: PAW_PBE Sn_d 06Sep2000 POTCAR: PAW_PBE Mo_sv 02Feb2006 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Sn_d 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry Optimized for a Real-space Cutoff 1.72 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07 0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07 1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07 1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06 2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07 2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry Optimized for a Real-space Cutoff 1.57 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07 2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06 0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07 0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07 1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06 1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06 PAW_PBE Mo_sv 02Feb2006 : energy of atom 1 EATOM=-1862.2866 kinetic energy error for atom= 0.1354 (will be added to EATOM!!) PAW_PBE Sn_d 06Sep2000 : energy of atom 2 EATOM=-1893.1092 kinetic energy error for atom= 0.0452 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.083 0.084 0.201- 104 2.71 80 2.71 32 2.71 8 2.71 2 0.282 0.261 0.783- 43 1.82 14 2.67 10 2.70 3 0.083 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- 41 2.71 5 2.71 53 2.71 17 2.71 39 2.71 51 2.71 3 2.71 15 2.71 5 0.083 0.084 0.418- 100 2.71 76 2.71 28 2.71 4 2.71 108 2.71 84 2.71 36 2.71 12 2.71 6 0.249 0.251 0.581- 39 2.71 3 2.71 51 2.71 15 2.71 47 2.71 11 2.71 59 2.71 23 2.71 7 0.988 0.177 0.740- 82 1.74 79 2.33 19 2.33 106 2.91 10 2.93 8 0.249 0.251 0.255- 45 2.71 9 2.71 57 2.71 21 2.71 37 2.71 49 2.71 1 2.71 13 2.71 9 0.083 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- 2 2.70 47 2.71 11 2.71 59 2.71 23 2.71 7 2.93 11 0.083 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- 45 2.71 9 2.71 57 2.71 21 2.71 41 2.71 53 2.71 5 2.71 17 2.71 13 0.083 0.417 0.201- 92 2.71 80 2.71 20 2.71 8 2.71 14 0.247 0.541 0.792- 2 2.67 22 2.96 103 3.08 15 0.083 0.417 0.527- 90 2.71 78 2.71 18 2.71 6 2.71 88 2.71 76 2.71 16 2.71 4 2.71 16 0.249 0.584 0.472- 53 2.71 17 2.71 65 2.71 29 2.71 51 2.71 15 2.71 63 2.71 27 2.71 17 0.083 0.417 0.418- 88 2.71 76 2.71 16 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71 18 0.249 0.584 0.581- 51 2.71 15 2.71 63 2.71 27 2.71 59 2.71 23 2.71 71 2.71 35 2.71 19 0.937 0.388 0.779- 86 1.56 74 1.94 79 2.13 7 2.33 91 2.77 82 2.88 31 2.92 20 0.249 0.584 0.255- 57 2.71 21 2.71 69 2.71 33 2.71 49 2.71 13 2.71 61 2.71 25 2.71 21 0.083 0.417 0.309- 96 2.71 84 2.71 24 2.71 12 2.71 92 2.71 80 2.71 20 2.71 8 2.71 22 0.249 0.584 0.690- 59 2.71 23 2.71 71 2.71 35 2.71 14 2.96 23 0.083 0.417 0.636- 94 2.71 82 2.71 22 2.71 10 2.71 90 2.71 78 2.71 18 2.71 6 2.71 24 0.249 0.584 0.364- 57 2.71 21 2.71 69 2.71 33 2.71 53 2.71 17 2.71 65 2.71 29 2.71 25 0.083 0.751 0.201- 92 2.71 104 2.71 20 2.71 32 2.71 26 0.575 0.631 0.850- 91 2.01 55 2.56 103 2.62 67 2.82 27 0.083 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 0.917 0.472- 41 2.71 5 2.71 65 2.71 29 2.71 39 2.71 3 2.71 63 2.71 27 2.71 29 0.083 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 0.917 0.581- 39 2.71 3 2.71 63 2.71 27 2.71 47 2.71 11 2.71 71 2.71 35 2.71 31 0.904 0.696 0.772- 86 1.49 98 1.74 94 2.59 55 2.67 19 2.92 91 3.02 32 0.249 0.917 0.255- 45 2.71 9 2.71 69 2.71 33 2.71 37 2.71 1 2.71 61 2.71 25 2.71 33 0.083 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 0.917 0.690- 47 2.71 11 2.71 71 2.71 35 2.71 35 0.083 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 0.917 0.364- 45 2.71 9 2.71 69 2.71 33 2.71 41 2.71 5 2.71 65 2.71 29 2.71 37 0.416 0.084 0.201- 68 2.71 44 2.71 32 2.71 8 2.71 38 0.621 0.263 0.789- 43 1.47 79 1.54 74 2.21 91 2.30 103 2.63 46 2.89 50 2.94 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 0.583 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 36 2.71 48 2.71 12 2.71 42 0.583 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 0.473 0.261 0.773- 38 1.47 2 1.82 46 2.60 103 2.66 79 2.89 91 3.08 50 3.10 44 0.583 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 0.583 0.251 0.690- 50 2.54 43 2.60 47 2.71 59 2.71 83 2.71 95 2.71 38 2.89 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 0.583 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 0.417 0.201- 56 2.71 20 2.71 44 2.71 8 2.71 50 0.644 0.496 0.722- 58 1.36 103 1.49 55 1.56 91 2.47 46 2.54 95 2.77 94 2.84 38 2.94 43 3.10 51 0.416 0.417 0.527- 54 2.71 18 2.71 42 2.71 6 2.71 52 2.71 16 2.71 40 2.71 4 2.71 52 0.583 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 0.417 0.418- 52 2.71 16 2.71 40 2.71 4 2.71 60 2.71 24 2.71 48 2.71 12 2.71 54 0.583 0.584 0.581- 51 2.71 63 2.71 87 2.71 99 2.71 59 2.71 71 2.71 95 2.71 107 2.71 55 0.638 0.600 0.764- 103 0.97 50 1.56 91 1.62 58 2.19 26 2.56 86 2.63 31 2.67 56 0.583 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 0.417 0.309- 60 2.71 24 2.71 48 2.71 12 2.71 56 2.71 20 2.71 44 2.71 8 2.71 58 0.583 0.584 0.690- 50 1.36 55 2.19 103 2.24 59 2.71 71 2.71 95 2.71 107 2.71 59 0.416 0.417 0.636- 58 2.71 22 2.71 46 2.71 10 2.71 54 2.71 18 2.71 42 2.71 6 2.71 60 0.583 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 0.201- 56 2.71 68 2.71 20 2.71 32 2.71 62 0.627 0.923 0.792- 98 2.61 70 2.96 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 0.583 0.917 0.472- 41 2.71 65 2.71 77 2.71 101 2.71 39 2.71 63 2.71 75 2.71 99 2.71 65 0.416 0.751 0.418- 52 2.71 64 2.71 16 2.71 28 2.71 60 2.71 72 2.71 24 2.71 36 2.71 66 0.583 0.917 0.581- 39 2.71 63 2.71 75 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71 67 0.746 0.412 0.887- 74 1.81 91 2.52 26 2.82 68 0.583 0.917 0.255- 45 2.71 69 2.71 81 2.71 105 2.71 37 2.71 61 2.71 73 2.71 97 2.71 69 0.416 0.751 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 56 2.71 68 2.71 20 2.71 32 2.71 70 0.583 0.917 0.690- 47 2.71 71 2.71 83 2.71 107 2.71 62 2.96 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 0.583 0.917 0.364- 45 2.71 69 2.71 81 2.71 105 2.71 41 2.71 65 2.71 77 2.71 101 2.71 73 0.749 0.084 0.201- 104 2.71 68 2.71 80 2.71 44 2.71 74 0.794 0.373 0.828- 91 1.70 67 1.81 19 1.94 79 1.96 86 2.20 38 2.21 75 0.749 0.084 0.527- 102 2.71 66 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71 76 0.916 0.251 0.472- 5 2.71 17 2.71 77 2.71 89 2.71 3 2.71 15 2.71 75 2.71 87 2.71 77 0.749 0.084 0.418- 100 2.71 64 2.71 76 2.71 40 2.71 108 2.71 72 2.71 84 2.71 48 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 0.778 0.227 0.779- 38 1.54 74 1.96 19 2.13 7 2.33 91 2.81 43 2.89 82 2.89 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- 108 2.71 72 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71 82 0.916 0.251 0.690- 7 1.74 11 2.71 23 2.71 83 2.71 95 2.71 19 2.88 79 2.89 83 0.749 0.084 0.636- 106 2.71 70 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71 84 0.916 0.251 0.364- 9 2.71 21 2.71 81 2.71 93 2.71 5 2.71 17 2.71 77 2.71 89 2.71 85 0.749 0.417 0.201- 92 2.71 56 2.71 80 2.71 44 2.71 86 0.901 0.547 0.790- 31 1.49 19 1.56 74 2.20 91 2.22 55 2.63 94 2.90 87 0.749 0.417 0.527- 90 2.71 54 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71 88 0.916 0.584 0.472- 17 2.71 29 2.71 89 2.71 101 2.71 15 2.71 27 2.71 87 2.71 99 2.71 89 0.749 0.417 0.418- 88 2.71 52 2.71 76 2.71 40 2.71 96 2.71 60 2.71 84 2.71 48 2.71 90 0.916 0.584 0.581- 15 2.71 27 2.71 87 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71 91 0.676 0.495 0.807- 103 1.62 55 1.62 74 1.70 26 2.01 86 2.22 38 2.30 50 2.47 67 2.52 19 2.77 79 2.81 31 3.02 43 3.08 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 0.417 0.309- 96 2.71 60 2.71 84 2.71 48 2.71 92 2.71 56 2.71 80 2.71 44 2.71 94 0.916 0.584 0.690- 31 2.59 23 2.71 35 2.71 95 2.71 107 2.71 50 2.84 86 2.90 95 0.749 0.417 0.636- 94 2.71 58 2.71 82 2.71 46 2.71 90 2.71 54 2.71 78 2.71 42 2.71 50 2.77 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 0.201- 92 2.71 56 2.71 104 2.71 68 2.71 98 0.900 0.879 0.781- 31 1.74 62 2.61 106 2.64 99 0.749 0.751 0.527- 90 2.71 54 2.71 102 2.71 66 2.71 88 2.71 100 2.71 52 2.71 64 2.71 100 0.916 0.917 0.472- 5 2.71 77 2.71 29 2.71 101 2.71 3 2.71 75 2.71 27 2.71 99 2.71 101 0.749 0.751 0.418- 88 2.71 52 2.71 100 2.71 64 2.71 96 2.71 60 2.71 108 2.71 72 2.71 102 0.916 0.917 0.581- 3 2.71 75 2.71 27 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71 103 0.565 0.527 0.765- 55 0.97 50 1.49 91 1.62 58 2.24 26 2.62 38 2.63 43 2.66 14 3.08 104 0.916 0.917 0.255- 9 2.71 81 2.71 33 2.71 105 2.71 1 2.71 73 2.71 25 2.71 97 2.71 105 0.749 0.751 0.309- 96 2.71 60 2.71 108 2.71 72 2.71 92 2.71 104 2.71 56 2.71 68 2.71 106 0.916 0.917 0.690- 98 2.64 11 2.71 83 2.71 35 2.71 107 2.71 7 2.91 107 0.749 0.751 0.636- 94 2.71 58 2.71 106 2.71 70 2.71 90 2.71 102 2.71 54 2.71 66 2.71 108 0.916 0.917 0.364- 9 2.71 81 2.71 33 2.71 105 2.71 5 2.71 77 2.71 29 2.71 101 2.71 109 0.474 0.697 1.000- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- LATTYP: Found a simple tetragonal cell. ALAT = 9.3966600000 C/A-ratio = 3.0642057923 Lattice vectors: A1 = ( 9.3966600000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.3966600000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 28.7933000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2542.3683 direct lattice vectors reciprocal lattice vectors 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000 0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302 length of vectors 9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302 position of ions in fractional coordinates (direct lattice) 0.082567770 0.084088660 0.200504330 0.282333790 0.260543500 0.783139550 0.082567770 0.084088660 0.526856580 0.249234440 0.250755330 0.472465160 0.082567770 0.084088660 0.418073750 0.249234440 0.250755330 0.581247990 0.988485300 0.176598280 0.740248040 0.249234440 0.250755330 0.254898870 0.082567770 0.084088660 0.309290920 0.249234440 0.250755330 0.690030820 0.082567770 0.084088660 0.635639410 0.249234440 0.250755330 0.363682330 0.082567770 0.417422000 0.200504330 0.247460820 0.541384570 0.791890080 0.082567770 0.417422000 0.526856580 0.249234440 0.584088660 0.472465160 0.082567770 0.417422000 0.418073750 0.249234440 0.584088660 0.581247990 0.936831090 0.388043370 0.779284610 0.249234440 0.584088660 0.254898870 0.082567770 0.417422000 0.309290920 0.249234440 0.584088660 0.690030820 0.082567770 0.417422000 0.635639410 0.249234440 0.584088660 0.363682330 0.082567770 0.750755330 0.200504330 0.575192240 0.630693430 0.849680780 0.082567770 0.750755330 0.526856580 0.249234440 0.917422000 0.472465160 0.082567770 0.750755330 0.418073750 0.249234440 0.917422000 0.581247990 0.904002440 0.695808520 0.772098570 0.249234440 0.917422000 0.254898870 0.082567770 0.750755330 0.309290920 0.249234440 0.917422000 0.690030820 0.082567770 0.750755330 0.635639410 0.249234440 0.917422000 0.363682330 0.415901110 0.084088660 0.200504330 0.621224770 0.263476100 0.789411820 0.415901110 0.084088660 0.526856580 0.582567770 0.250755330 0.472465160 0.415901110 0.084088660 0.418073750 0.582567770 0.250755330 0.581247990 0.473396320 0.260659960 0.772771800 0.582567770 0.250755330 0.254898870 0.415901110 0.084088660 0.309290920 0.582567770 0.250755330 0.690030820 0.415901110 0.084088660 0.635639410 0.582567770 0.250755330 0.363682330 0.415901110 0.417422000 0.200504330 0.643873790 0.495701170 0.721623830 0.415901110 0.417422000 0.526856580 0.582567770 0.584088660 0.472465160 0.415901110 0.417422000 0.418073750 0.582567770 0.584088660 0.581247990 0.637766940 0.599912230 0.763782930 0.582567770 0.584088660 0.254898870 0.415901110 0.417422000 0.309290920 0.582567770 0.584088660 0.690030820 0.415901110 0.417422000 0.635639410 0.582567770 0.584088660 0.363682330 0.415901110 0.750755330 0.200504330 0.627498690 0.922800860 0.791681620 0.415901110 0.750755330 0.526856580 0.582567770 0.917422000 0.472465160 0.415901110 0.750755330 0.418073750 0.582567770 0.917422000 0.581247990 0.745943070 0.412142890 0.886926330 0.582567770 0.917422000 0.254898870 0.415901110 0.750755330 0.309290920 0.582567770 0.917422000 0.690030820 0.415901110 0.750755330 0.635639410 0.582567770 0.917422000 0.363682330 0.749234440 0.084088660 0.200504330 0.793853190 0.373215360 0.827523510 0.749234440 0.084088660 0.526856580 0.915901110 0.250755330 0.472465160 0.749234440 0.084088660 0.418073750 0.915901110 0.250755330 0.581247990 0.777918360 0.226598400 0.779396690 0.915901110 0.250755330 0.254898870 0.749234440 0.084088660 0.309290920 0.915901110 0.250755330 0.690030820 0.749234440 0.084088660 0.635639410 0.915901110 0.250755330 0.363682330 0.749234440 0.417422000 0.200504330 0.901013270 0.546755820 0.789754380 0.749234440 0.417422000 0.526856580 0.915901110 0.584088660 0.472465160 0.749234440 0.417422000 0.418073750 0.915901110 0.584088660 0.581247990 0.676187100 0.495426710 0.806823070 0.915901110 0.584088660 0.254898870 0.749234440 0.417422000 0.309290920 0.915901110 0.584088660 0.690030820 0.749234440 0.417422000 0.635639410 0.915901110 0.584088660 0.363682330 0.749234440 0.750755330 0.200504330 0.899911140 0.878778190 0.780693890 0.749234440 0.750755330 0.526856580 0.915901110 0.917422000 0.472465160 0.749234440 0.750755330 0.418073750 0.915901110 0.917422000 0.581247990 0.564989840 0.527234240 0.765265630 0.915901110 0.917422000 0.254898870 0.749234440 0.750755330 0.309290920 0.915901110 0.917422000 0.690030820 0.749234440 0.750755330 0.635639410 0.915901110 0.917422000 0.363682330 0.474438600 0.696632640 0.999696500 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) 0.08256777 0.08408866 0.20050433 0.28233379 0.26054350 0.78313955 0.08256777 0.08408866 0.52685658 0.24923444 0.25075533 0.47246516 0.08256777 0.08408866 0.41807375 0.24923444 0.25075533 0.58124799 0.98848530 0.17659828 0.74024804 0.24923444 0.25075533 0.25489887 0.08256777 0.08408866 0.30929092 0.24923444 0.25075533 0.69003082 0.08256777 0.08408866 0.63563941 0.24923444 0.25075533 0.36368233 0.08256777 0.41742200 0.20050433 0.24746082 0.54138457 0.79189008 0.08256777 0.41742200 0.52685658 0.24923444 0.58408866 0.47246516 0.08256777 0.41742200 0.41807375 0.24923444 0.58408866 0.58124799 0.93683109 0.38804337 0.77928461 0.24923444 0.58408866 0.25489887 0.08256777 0.41742200 0.30929092 0.24923444 0.58408866 0.69003082 0.08256777 0.41742200 0.63563941 0.24923444 0.58408866 0.36368233 0.08256777 0.75075533 0.20050433 0.57519224 0.63069343 0.84968078 0.08256777 0.75075533 0.52685658 0.24923444 0.91742200 0.47246516 0.08256777 0.75075533 0.41807375 0.24923444 0.91742200 0.58124799 0.90400244 0.69580852 0.77209857 0.24923444 0.91742200 0.25489887 0.08256777 0.75075533 0.30929092 0.24923444 0.91742200 0.69003082 0.08256777 0.75075533 0.63563941 0.24923444 0.91742200 0.36368233 0.41590111 0.08408866 0.20050433 0.62122477 0.26347610 0.78941182 0.41590111 0.08408866 0.52685658 0.58256777 0.25075533 0.47246516 0.41590111 0.08408866 0.41807375 0.58256777 0.25075533 0.58124799 0.47339632 0.26065996 0.77277180 0.58256777 0.25075533 0.25489887 0.41590111 0.08408866 0.30929092 0.58256777 0.25075533 0.69003082 0.41590111 0.08408866 0.63563941 0.58256777 0.25075533 0.36368233 0.41590111 0.41742200 0.20050433 0.64387379 0.49570117 0.72162383 0.41590111 0.41742200 0.52685658 0.58256777 0.58408866 0.47246516 0.41590111 0.41742200 0.41807375 0.58256777 0.58408866 0.58124799 0.63776694 0.59991223 0.76378293 0.58256777 0.58408866 0.25489887 0.41590111 0.41742200 0.30929092 0.58256777 0.58408866 0.69003082 0.41590111 0.41742200 0.63563941 0.58256777 0.58408866 0.36368233 0.41590111 0.75075533 0.20050433 0.62749869 0.92280086 0.79168162 0.41590111 0.75075533 0.52685658 0.58256777 0.91742200 0.47246516 0.41590111 0.75075533 0.41807375 0.58256777 0.91742200 0.58124799 0.74594307 0.41214289 0.88692633 0.58256777 0.91742200 0.25489887 0.41590111 0.75075533 0.30929092 0.58256777 0.91742200 0.69003082 0.41590111 0.75075533 0.63563941 0.58256777 0.91742200 0.36368233 0.74923444 0.08408866 0.20050433 0.79385319 0.37321536 0.82752351 0.74923444 0.08408866 0.52685658 0.91590111 0.25075533 0.47246516 0.74923444 0.08408866 0.41807375 0.91590111 0.25075533 0.58124799 0.77791836 0.22659840 0.77939669 0.91590111 0.25075533 0.25489887 0.74923444 0.08408866 0.30929092 0.91590111 0.25075533 0.69003082 0.74923444 0.08408866 0.63563941 0.91590111 0.25075533 0.36368233 0.74923444 0.41742200 0.20050433 0.90101327 0.54675582 0.78975438 0.74923444 0.41742200 0.52685658 0.91590111 0.58408866 0.47246516 0.74923444 0.41742200 0.41807375 0.91590111 0.58408866 0.58124799 0.67618710 0.49542671 0.80682307 0.91590111 0.58408866 0.25489887 0.74923444 0.41742200 0.30929092 0.91590111 0.58408866 0.69003082 0.74923444 0.41742200 0.63563941 0.91590111 0.58408866 0.36368233 0.74923444 0.75075533 0.20050433 0.89991114 0.87877819 0.78069389 0.74923444 0.75075533 0.52685658 0.91590111 0.91742200 0.47246516 0.74923444 0.75075533 0.41807375 0.91590111 0.91742200 0.58124799 0.56498984 0.52723424 0.76526563 0.91590111 0.91742200 0.25489887 0.74923444 0.75075533 0.30929092 0.91590111 0.91742200 0.69003082 0.74923444 0.75075533 0.63563941 0.91590111 0.91742200 0.36368233 0.47443860 0.69663264 0.99969650 position of ions in cartesian coordinates (Angst): 0.77586126 0.79015255 5.77318132 2.65299463 2.44823868 22.54917201 0.77586126 0.79015255 15.16993956 2.34197129 2.35626258 13.60383109 0.77586126 0.79015255 12.03772291 2.34197129 2.35626258 16.73604775 9.28846028 1.65943399 21.31418389 2.34197129 2.35626258 7.33937963 0.77586126 0.79015255 8.90550625 2.34197129 2.35626258 19.86826441 0.77586126 0.79015255 18.30215622 2.34197129 2.35626258 10.47161443 0.77586126 3.92237261 5.77318132 2.32530519 5.08720673 22.80112864 0.77586126 3.92237261 15.16993956 2.34197129 5.48848255 13.60383109 0.77586126 3.92237261 12.03772291 2.34197129 5.48848255 16.73604775 8.80308323 3.64631161 22.43817556 2.34197129 5.48848255 7.33937963 0.77586126 3.92237261 8.90550625 2.34197129 5.48848255 19.86826441 0.77586126 3.92237261 18.30215622 2.34197129 5.48848255 10.47161443 0.77586126 7.05459258 5.77318132 5.40488591 5.92641173 24.46511360 0.77586126 7.05459258 15.16993956 2.34197129 8.62070261 13.60383109 0.77586126 7.05459258 12.03772291 2.34197129 8.62070261 16.73604775 8.49460357 6.53827609 22.23126576 2.34197129 8.62070261 7.33937963 0.77586126 7.05459258 8.90550625 2.34197129 8.62070261 19.86826441 0.77586126 7.05459258 18.30215622 2.34197129 8.62070261 10.47161443 3.90808132 0.79015255 5.77318132 5.83743795 2.47579533 22.72977136 3.90808132 0.79015255 15.16993956 5.47419126 2.35626258 13.60383109 3.90808132 0.79015255 12.03772291 5.47419126 2.35626258 16.73604775 4.44834426 2.44933302 22.25065027 5.47419126 2.35626258 7.33937963 3.90808132 0.79015255 8.90550625 5.47419126 2.35626258 19.86826441 3.90808132 0.79015255 18.30215622 5.47419126 2.35626258 10.47161443 3.90808132 3.92237261 5.77318132 6.05026309 4.65793536 20.77793142 3.90808132 3.92237261 15.16993956 5.47419126 5.48848255 13.60383109 3.90808132 3.92237261 12.03772291 5.47419126 5.48848255 16.73604775 5.99287909 5.63717126 21.99183104 5.47419126 5.48848255 7.33937963 3.90808132 3.92237261 8.90550625 5.47419126 5.48848255 19.86826441 3.90808132 3.92237261 18.30215622 5.47419126 5.48848255 10.47161443 3.90808132 7.05459258 5.77318132 5.89639184 8.67124593 22.79512639 3.90808132 7.05459258 15.16993956 5.47419126 8.62070261 13.60383109 3.90808132 7.05459258 12.03772291 5.47419126 8.62070261 16.73604775 7.00937341 3.87276661 25.53753590 5.47419126 8.62070261 7.33937963 3.90808132 7.05459258 8.90550625 5.47419126 8.62070261 19.86826441 3.90808132 7.05459258 18.30215622 5.47419126 8.62070261 10.47161443 7.04030129 0.79015255 5.77318132 7.45956852 3.50697784 23.82713268 7.04030129 0.79015255 15.16993956 8.60641132 2.35626258 13.60383109 7.04030129 0.79015255 12.03772291 8.60641132 2.35626258 16.73604775 7.30983434 2.12926812 22.44140271 8.60641132 2.35626258 7.33937963 7.04030129 0.79015255 8.90550625 8.60641132 2.35626258 19.86826441 7.04030129 0.79015255 18.30215622 8.60641132 2.35626258 10.47161443 7.04030129 3.92237261 5.77318132 8.46651535 5.13767854 22.73963479 7.04030129 3.92237261 15.16993956 8.60641132 5.48848255 13.60383109 7.04030129 3.92237261 12.03772291 8.60641132 5.48848255 16.73604775 6.35390028 4.65535635 23.23109870 8.60641132 5.48848255 7.33937963 7.04030129 3.92237261 8.90550625 8.60641132 5.48848255 19.86826441 7.04030129 3.92237261 18.30215622 8.60641132 5.48848255 10.47161443 7.04030129 7.05459258 5.77318132 8.45615901 8.25757987 22.47875338 7.04030129 7.05459258 15.16993956 8.60641132 8.62070261 13.60383109 7.04030129 7.05459258 12.03772291 8.60641132 8.62070261 16.73604775 5.30901743 4.95424089 22.03452286 8.60641132 8.62070261 7.33937963 7.04030129 7.05459258 8.90550625 8.60641132 8.62070261 19.86826441 7.04030129 7.05459258 18.30215622 8.60641132 8.62070261 10.47161443 4.45813822 6.54602006 28.78456123 -------------------------------------------------------------------------------------------------------- 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 435989. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 22836. kBytes fftplans : 10400. kBytes grid : 22187. kBytes one-center: 1695. kBytes wavefun : 348871. kBytes INWAV: cpu time 0.0000: real time 0.0000 Broyden mixing: mesh for mixing (old mesh) NGX = 23 NGY = 23 NGZ = 73 (NGX = 72 NGY = 72 NGZ =224) gives a total of 38617 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1526.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1202 Maximum index for augmentation-charges 635 (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 0.0443: real time 0.0443 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.3680: real time 0.3679 SETDIJ: cpu time 0.4275: real time 0.4274 EDDAV: cpu time 133.6141: real time 133.7350 DOS: cpu time 0.0055: real time 0.0055 -------------------------------------------- LOOP: cpu time 134.4177: real time 134.5384 eigenvalue-minimisations : 9112 total energy-change (2. order) : 0.1373586E+05 (-0.7203509E+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 = 449125.07835632 -Hartree energ DENC = -642293.41391066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7309.45266346 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.01373653 eigenvalues EBANDS = -13950.78453514 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 13735.85954111 eV energy without entropy = 13735.87327764 energy(sigma->0) = 13735.86411996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 119.8962: real time 119.9587 DOS: cpu time 0.0046: real time 0.0046 -------------------------------------------- LOOP: cpu time 119.9012: real time 119.9637 eigenvalue-minimisations : 7896 total energy-change (2. order) :-0.1376112E+05 (-0.1327574E+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 = 449125.07835632 -Hartree energ DENC = -642293.41391066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7309.45266346 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = 0.01960281 eigenvalues EBANDS = -27711.93786223 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.26044663 eV energy without entropy = -25.28004944 energy(sigma->0) = -25.26698090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 142.5962: real time 142.6460 DOS: cpu time 0.0040: real time 0.0040 -------------------------------------------- LOOP: cpu time 142.6006: real time 142.6503 eigenvalue-minimisations : 9944 total energy-change (2. order) :-0.6940917E+03 (-0.6597082E+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 = 449125.07835632 -Hartree energ DENC = -642293.41391066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7309.45266346 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.04809443 eigenvalues EBANDS = -28405.96189321 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -719.35217486 eV energy without entropy = -719.30408043 energy(sigma->0) = -719.33614338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 134.2979: real time 134.3512 DOS: cpu time 0.0058: real time 0.0058 -------------------------------------------- LOOP: cpu time 134.3040: real time 134.3573 eigenvalue-minimisations : 9208 total energy-change (2. order) :-0.2997517E+02 (-0.2882479E+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 = 449125.07835632 -Hartree energ DENC = -642293.41391066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7309.45266346 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.05384253 eigenvalues EBANDS = -28435.93131036 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -749.32734011 eV energy without entropy = -749.27349758 energy(sigma->0) = -749.30939260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 146.0990: real time 146.1398 DOS: cpu time 0.0039: real time 0.0039 CHARGE: cpu time 0.6654: real time 0.6716 MIXING: cpu time 0.0062: real time 0.0062 -------------------------------------------- LOOP: cpu time 146.7750: real time 146.8219 eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.1734377E+01 (-0.1700533E+01) number of electron 1526.0004445 magnetization augmentation part 268.7377448 magnetization Broyden mixing: rms(total) = 0.11378E+03 rms(broyden)= 0.11378E+03 rms(prec ) = 0.11392E+03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642293.41391066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7309.45266346 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.04891275 eigenvalues EBANDS = -28437.67061743 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.06171740 eV energy without entropy = -751.01280464 energy(sigma->0) = -751.04541315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.1592: real time 0.1591 SETDIJ: cpu time 0.0674: real time 0.0674 EDDAV: cpu time 148.7974: real time 148.8436 DOS: cpu time 0.0041: real time 0.0041 CHARGE: cpu time 0.6702: real time 0.6840 MIXING: cpu time 0.0086: real time 0.0086 -------------------------------------------- LOOP: cpu time 149.7073: real time 149.7672 eigenvalue-minimisations : 10576 total energy-change (2. order) :-0.1890963E+04 (-0.1199699E+04) number of electron 1526.0007826 magnetization augmentation part 282.0386028 magnetization Broyden mixing: rms(total) = 0.33062E+02 rms(broyden)= 0.33057E+02 rms(prec ) = 0.56622E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0074 1.0074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -645056.65076868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7249.54911863 PAW double counting = 272892.85350203 -271127.88641563 entropy T*S EENTRO = -0.00235641 eigenvalues EBANDS = -27311.43841874 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2642.02497194 eV energy without entropy = -2642.02261553 energy(sigma->0) = -2642.02418647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.1859: real time 0.1859 SETDIJ: cpu time 0.0800: real time 0.0800 EDDAV: cpu time 156.4721: real time 156.5147 DOS: cpu time 0.0037: real time 0.0037 CHARGE: cpu time 0.6025: real time 0.6085 MIXING: cpu time 0.0076: real time 0.0075 -------------------------------------------- LOOP: cpu time 157.3523: real time 157.4008 eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.6674743E+05 (-0.8651217E+05) number of electron 1526.0005723 magnetization augmentation part 268.0223131 magnetization Broyden mixing: rms(total) = 0.28923E+03 rms(broyden)= 0.28923E+03 rms(prec ) = 0.32190E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4938 0.9668 0.0207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -637386.86330620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7250.88642097 PAW double counting = 300301.66068303 -298537.42844717 entropy T*S EENTRO = -0.00048107 eigenvalues EBANDS = -101729.26511039 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -69389.45987397 eV energy without entropy = -69389.45939290 energy(sigma->0) = -69389.45971362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.1717: real time 0.1717 SETDIJ: cpu time 0.0681: real time 0.0680 EDDAV: cpu time 141.7961: real time 141.8969 DOS: cpu time 0.0044: real time 0.0044 CHARGE: cpu time 0.6284: real time 0.6369 MIXING: cpu time 0.0093: real time 0.0093 -------------------------------------------- LOOP: cpu time 142.6786: real time 142.7878 eigenvalue-minimisations : 10184 total energy-change (2. order) : 0.3111782E+04 (-0.4924979E+04) number of electron 1526.0005885 magnetization augmentation part 273.2871444 magnetization Broyden mixing: rms(total) = 0.42666E+03 rms(broyden)= 0.42666E+03 rms(prec ) = 0.45305E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3577 0.9765 0.0458 0.0507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -635025.43535573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7232.58054772 PAW double counting = 324747.66836184 -323015.31997663 entropy T*S EENTRO = -0.00790670 eigenvalues EBANDS = -100928.71441075 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66277.67837339 eV energy without entropy = -66277.67046669 energy(sigma->0) = -66277.67573783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.1711: real time 0.1711 SETDIJ: cpu time 0.0664: real time 0.0664 EDDAV: cpu time 148.7459: real time 148.7950 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 0.6412: real time 0.6502 MIXING: cpu time 0.0128: real time 0.0128 -------------------------------------------- LOOP: cpu time 149.6416: real time 149.6997 eigenvalue-minimisations : 10944 total energy-change (2. order) : 0.3167831E+05 (-0.8927010E+03) number of electron 1526.0006545 magnetization augmentation part 287.7031125 magnetization Broyden mixing: rms(total) = 0.39059E+03 rms(broyden)= 0.39059E+03 rms(prec ) = 0.41363E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3462 0.9831 0.1452 0.1452 0.1111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -629808.09272421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7189.20265232 PAW double counting = 319461.31947399 -317817.12790424 entropy T*S EENTRO = -0.00731033 eigenvalues EBANDS = -74336.21678023 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -34599.37222585 eV energy without entropy = -34599.36491552 energy(sigma->0) = -34599.36978907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.1628: real time 0.1628 SETDIJ: cpu time 0.0658: real time 0.0658 EDDAV: cpu time 139.7750: real time 139.8195 DOS: cpu time 0.0041: real time 0.0041 CHARGE: cpu time 0.6197: real time 0.6275 MIXING: cpu time 0.0086: real time 0.0086 -------------------------------------------- LOOP: cpu time 140.6367: real time 140.6890 eigenvalue-minimisations : 10060 total energy-change (2. order) : 0.1254198E+05 (-0.9945564E+03) number of electron 1526.0006276 magnetization augmentation part 289.4970872 magnetization Broyden mixing: rms(total) = 0.34944E+03 rms(broyden)= 0.34944E+03 rms(prec ) = 0.36996E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3027 1.0109 0.1612 0.1612 0.1232 0.0568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -634590.48182177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7190.62918431 PAW double counting = 313933.50367310 -312277.26151030 entropy T*S EENTRO = -0.00756229 eigenvalues EBANDS = -57025.32051920 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -22057.38818930 eV energy without entropy = -22057.38062700 energy(sigma->0) = -22057.38566853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.1591: real time 0.1590 SETDIJ: cpu time 0.0681: real time 0.0681 EDDAV: cpu time 150.3156: real time 150.3681 DOS: cpu time 0.0041: real time 0.0041 CHARGE: cpu time 0.7034: real time 0.7234 MIXING: cpu time 0.0119: real time 0.0119 -------------------------------------------- LOOP: cpu time 151.2628: real time 151.3351 eigenvalue-minimisations : 9944 total energy-change (2. order) : 0.1143666E+05 (-0.1068942E+04) number of electron 1526.0006670 magnetization augmentation part 303.0959107 magnetization Broyden mixing: rms(total) = 0.26422E+03 rms(broyden)= 0.26422E+03 rms(prec ) = 0.28039E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4633 1.5169 0.3368 0.3368 0.1435 0.2230 0.2230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -635290.38246086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7210.73803329 PAW double counting = 341408.08849027 -339703.37941745 entropy T*S EENTRO = 0.00020413 eigenvalues EBANDS = -44957.34461090 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10620.72939467 eV energy without entropy = -10620.72959880 energy(sigma->0) = -10620.72946272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.1869: real time 0.1869 SETDIJ: cpu time 0.0770: real time 0.0770 EDDAV: cpu time 158.2764: real time 158.3315 DOS: cpu time 0.0043: real time 0.0043 CHARGE: cpu time 0.6596: real time 0.6652 MIXING: cpu time 0.0128: real time 0.0128 -------------------------------------------- LOOP: cpu time 159.2176: real time 159.2782 eigenvalue-minimisations : 10584 total energy-change (2. order) : 0.7969305E+04 (-0.3223539E+04) number of electron 1526.0007013 magnetization augmentation part 302.9438431 magnetization Broyden mixing: rms(total) = 0.10693E+03 rms(broyden)= 0.10692E+03 rms(prec ) = 0.12009E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5245 1.8809 0.1440 0.3533 0.3533 0.3793 0.3793 0.1812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -636463.70469255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7272.34024204 PAW double counting = 428866.35436395 -427116.24330505 entropy T*S EENTRO = -0.00976977 eigenvalues EBANDS = -35921.71189460 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2651.42468914 eV energy without entropy = -2651.41491937 energy(sigma->0) = -2651.42143255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.1957: real time 0.1956 SETDIJ: cpu time 0.0767: real time 0.0767 EDDAV: cpu time 149.1034: real time 149.1703 DOS: cpu time 0.0157: real time 0.0157 CHARGE: cpu time 0.6938: real time 0.6966 MIXING: cpu time 0.0133: real time 0.0133 -------------------------------------------- LOOP: cpu time 150.0992: real time 150.1688 eigenvalue-minimisations : 9728 total energy-change (2. order) : 0.1657016E+04 (-0.2543472E+04) number of electron 1526.0006007 magnetization augmentation part 280.9595590 magnetization Broyden mixing: rms(total) = 0.43301E+02 rms(broyden)= 0.43299E+02 rms(prec ) = 0.47460E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5831 2.4026 0.1440 0.3725 0.3725 0.4519 0.3690 0.3690 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -641761.54268011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7309.61566975 PAW double counting = 454840.49826802 -453044.34132268 entropy T*S EENTRO = 0.00395848 eigenvalues EBANDS = -29050.19246718 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -994.40820686 eV energy without entropy = -994.41216534 energy(sigma->0) = -994.40952635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.3171: real time 0.3170 SETDIJ: cpu time 0.0718: real time 0.0718 EDDAV: cpu time 150.6534: real time 150.7044 DOS: cpu time 0.0037: real time 0.0037 CHARGE: cpu time 0.6534: real time 0.6593 MIXING: cpu time 0.0131: real time 0.0131 -------------------------------------------- LOOP: cpu time 151.7132: real time 151.7700 eigenvalue-minimisations : 9860 total energy-change (2. order) :-0.6809809E+03 (-0.1603424E+04) number of electron 1526.0006941 magnetization augmentation part 273.8353579 magnetization Broyden mixing: rms(total) = 0.35713E+02 rms(broyden)= 0.35709E+02 rms(prec ) = 0.45516E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5161 2.1549 0.1440 0.5499 0.3757 0.3757 0.3508 0.3508 0.1743 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -636881.13321389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7303.87475974 PAW double counting = 479641.41560066 -477861.43126369 entropy T*S EENTRO = -0.01134521 eigenvalues EBANDS = -34589.65400156 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1675.38909711 eV energy without entropy = -1675.37775189 energy(sigma->0) = -1675.38531537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.1858: real time 0.1858 SETDIJ: cpu time 0.0825: real time 0.0824 EDDAV: cpu time 152.1963: real time 152.2418 DOS: cpu time 0.0074: real time 0.0074 CHARGE: cpu time 0.6832: real time 0.6890 MIXING: cpu time 0.0137: real time 0.0137 -------------------------------------------- LOOP: cpu time 153.1696: real time 153.2208 eigenvalue-minimisations : 9968 total energy-change (2. order) : 0.7331592E+03 (-0.3846561E+03) number of electron 1526.0006555 magnetization augmentation part 274.6589650 magnetization Broyden mixing: rms(total) = 0.25178E+02 rms(broyden)= 0.25175E+02 rms(prec ) = 0.30216E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4970 2.0794 0.5906 0.1440 0.4117 0.4117 0.3367 0.3367 0.2988 0.1803 0.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -640320.37730819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7285.11560648 PAW double counting = 466450.59934041 -464696.25656674 entropy T*S EENTRO = 0.04660475 eigenvalues EBANDS = -30372.90796467 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.22992110 eV energy without entropy = -942.27652585 energy(sigma->0) = -942.24545602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.3781: real time 0.3781 SETDIJ: cpu time 0.0692: real time 0.0692 EDDAV: cpu time 151.2456: real time 151.2891 DOS: cpu time 0.0057: real time 0.0057 CHARGE: cpu time 0.7136: real time 0.7200 MIXING: cpu time 0.0274: real time 0.0274 -------------------------------------------- LOOP: cpu time 152.4402: real time 152.4901 eigenvalue-minimisations : 9864 total energy-change (2. order) : 0.1903143E+03 (-0.8179635E+02) number of electron 1526.0004945 magnetization augmentation part 271.4215118 magnetization Broyden mixing: rms(total) = 0.22447E+02 rms(broyden)= 0.22444E+02 rms(prec ) = 0.23507E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4623 1.8619 0.1440 0.4861 0.4861 0.3832 0.3832 0.3601 0.3601 0.3018 0.1838 0.1345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -639509.19470488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7270.21468614 PAW double counting = 446354.47772483 -444615.37364527 entropy T*S EENTRO = 0.02929295 eigenvalues EBANDS = -30963.61938278 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.91566214 eV energy without entropy = -751.94495510 energy(sigma->0) = -751.92542646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.3102: real time 0.3101 SETDIJ: cpu time 0.0867: real time 0.0866 EDDAV: cpu time 148.4040: real time 148.4553 DOS: cpu time 0.0039: real time 0.0039 CHARGE: cpu time 0.6764: real time 0.6856 MIXING: cpu time 0.0175: real time 0.0175 -------------------------------------------- LOOP: cpu time 149.4992: real time 149.5595 eigenvalue-minimisations : 9432 total energy-change (2. order) : 0.2863620E+02 (-0.1736629E+02) number of electron 1526.0004823 magnetization augmentation part 273.0354763 magnetization Broyden mixing: rms(total) = 0.21967E+02 rms(broyden)= 0.21966E+02 rms(prec ) = 0.22377E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4775 1.6803 0.7354 0.7354 0.1440 0.3902 0.3902 0.3390 0.3390 0.3554 0.2828 0.1806 0.1573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -639196.86209887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7255.17411044 PAW double counting = 425423.03120848 -423706.42487686 entropy T*S EENTRO = 0.07504284 eigenvalues EBANDS = -31209.82321220 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -723.27945930 eV energy without entropy = -723.35450215 energy(sigma->0) = -723.30447358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.3579: real time 0.3579 SETDIJ: cpu time 0.0741: real time 0.0741 EDDAV: cpu time 145.9375: real time 145.9983 DOS: cpu time 0.0050: real time 0.0050 CHARGE: cpu time 0.7484: real time 0.7543 MIXING: cpu time 0.0219: real time 0.0219 -------------------------------------------- LOOP: cpu time 147.1454: real time 147.2120 eigenvalue-minimisations : 9408 total energy-change (2. order) : 0.3745137E+02 (-0.7074032E+01) number of electron 1526.0004835 magnetization augmentation part 276.7834269 magnetization Broyden mixing: rms(total) = 0.22352E+02 rms(broyden)= 0.22352E+02 rms(prec ) = 0.22874E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4991 1.6871 0.9266 0.9266 0.1440 0.4032 0.4032 0.3464 0.3464 0.4011 0.3256 0.2419 0.1815 0.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -639668.43364143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7237.72757159 PAW double counting = 403173.76851932 -401486.39674230 entropy T*S EENTRO = -0.12944914 eigenvalues EBANDS = -30653.91470941 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -685.82808451 eV energy without entropy = -685.69863537 energy(sigma->0) = -685.78493480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.3480: real time 0.3479 SETDIJ: cpu time 0.0711: real time 0.0711 EDDAV: cpu time 143.0721: real time 143.1208 DOS: cpu time 0.0046: real time 0.0046 CHARGE: cpu time 0.7062: real time 0.7120 MIXING: cpu time 0.0211: real time 0.0211 -------------------------------------------- LOOP: cpu time 144.2235: real time 144.2778 eigenvalue-minimisations : 9280 total energy-change (2. order) :-0.1521962E+01 (-0.5476824E+01) number of electron 1526.0004943 magnetization augmentation part 277.9779897 magnetization Broyden mixing: rms(total) = 0.22813E+02 rms(broyden)= 0.22813E+02 rms(prec ) = 0.23428E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5288 1.7043 1.1719 1.1719 0.1440 0.4087 0.4087 0.3597 0.3597 0.3981 0.3981 0.2707 0.2707 0.1810 0.1556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -639711.72560470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7230.79532316 PAW double counting = 395210.95032769 -393536.48790402 entropy T*S EENTRO = -0.07747871 eigenvalues EBANDS = -30592.35507711 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -687.35004684 eV energy without entropy = -687.27256812 energy(sigma->0) = -687.32422060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.2553: real time 0.2553 SETDIJ: cpu time 0.0811: real time 0.0811 EDDAV: cpu time 144.7109: real time 144.7720 DOS: cpu time 0.0048: real time 0.0048 CHARGE: cpu time 0.7485: real time 0.7564 MIXING: cpu time 0.0196: real time 0.0196 -------------------------------------------- LOOP: cpu time 145.8208: real time 145.8897 eigenvalue-minimisations : 9336 total energy-change (2. order) : 0.1912716E+02 (-0.5237999E+01) number of electron 1526.0004983 magnetization augmentation part 280.3349111 magnetization Broyden mixing: rms(total) = 0.23647E+02 rms(broyden)= 0.23646E+02 rms(prec ) = 0.25530E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5558 1.7921 1.3303 1.3303 0.1440 0.5401 0.5401 0.4007 0.4007 0.3500 0.3500 0.3016 0.3016 0.2181 0.1813 0.1554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -640272.53365517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.30817312 PAW double counting = 383897.60661555 -382245.97530930 entropy T*S EENTRO = -0.08902288 eigenvalues EBANDS = -29976.09005761 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -668.22288943 eV energy without entropy = -668.13386655 energy(sigma->0) = -668.19321514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.2365: real time 0.2365 SETDIJ: cpu time 0.1255: real time 0.1254 EDDAV: cpu time 145.9926: real time 146.0735 DOS: cpu time 0.0065: real time 0.0065 CHARGE: cpu time 0.6208: real time 0.6273 MIXING: cpu time 0.0225: real time 0.0225 -------------------------------------------- LOOP: cpu time 147.0050: real time 147.0924 eigenvalue-minimisations : 9496 total energy-change (2. order) : 0.4992694E+02 (-0.5799992E+01) number of electron 1526.0004991 magnetization augmentation part 279.7476402 magnetization Broyden mixing: rms(total) = 0.20290E+02 rms(broyden)= 0.20289E+02 rms(prec ) = 0.20648E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5712 1.8269 1.4939 1.4939 0.6391 0.6391 0.1440 0.3994 0.3994 0.3486 0.3486 0.3891 0.2386 0.2386 0.1556 0.1817 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -640882.63608130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7215.35978932 PAW double counting = 378065.20617385 -376417.00296565 entropy T*S EENTRO = 0.09087593 eigenvalues EBANDS = -29310.86410749 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -618.29594848 eV energy without entropy = -618.38682442 energy(sigma->0) = -618.32624046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.3030: real time 0.3030 SETDIJ: cpu time 0.0796: real time 0.0796 EDDAV: cpu time 142.5136: real time 142.5819 DOS: cpu time 0.0043: real time 0.0043 CHARGE: cpu time 0.6417: real time 0.6485 MIXING: cpu time 0.0231: real time 0.0231 -------------------------------------------- LOOP: cpu time 143.5660: real time 143.6410 eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.8717939E+01 (-0.4759049E+01) number of electron 1526.0004960 magnetization augmentation part 278.3474434 magnetization Broyden mixing: rms(total) = 0.18943E+02 rms(broyden)= 0.18943E+02 rms(prec ) = 0.19881E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5648 1.8034 1.5666 1.5666 0.6737 0.6737 0.1440 0.3996 0.3996 0.3484 0.3484 0.3778 0.2757 0.2468 0.2468 0.1553 0.1824 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -641333.92121037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7213.07635131 PAW double counting = 374397.56178479 -372757.93499210 entropy T*S EENTRO = -0.08764552 eigenvalues EBANDS = -28839.82266459 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -609.57800963 eV energy without entropy = -609.49036411 energy(sigma->0) = -609.54879445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 0.3773: real time 0.3772 SETDIJ: cpu time 0.1073: real time 0.1072 EDDAV: cpu time 136.3630: real time 136.4128 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.7276: real time 0.7351 MIXING: cpu time 0.1829: real time 0.1829 -------------------------------------------- LOOP: cpu time 137.7630: real time 137.8201 eigenvalue-minimisations : 9576 total energy-change (2. order) : 0.1158101E+02 (-0.2832889E+01) number of electron 1526.0004916 magnetization augmentation part 278.0442978 magnetization Broyden mixing: rms(total) = 0.17881E+02 rms(broyden)= 0.17881E+02 rms(prec ) = 0.18573E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5549 1.7715 1.5945 1.5945 0.6675 0.6675 0.1440 0.4001 0.4001 0.3660 0.3485 0.3485 0.3337 0.3337 0.2493 0.2493 0.1555 0.1821 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -641418.56860494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7213.08855193 PAW double counting = 371102.22925828 -369469.97192726 entropy T*S EENTRO = 0.00795525 eigenvalues EBANDS = -28736.33259855 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -597.99699843 eV energy without entropy = -598.00495367 energy(sigma->0) = -597.99965018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 0.2498: real time 0.2498 SETDIJ: cpu time 0.0663: real time 0.0663 EDDAV: cpu time 133.2352: real time 133.2886 DOS: cpu time 0.0039: real time 0.0039 CHARGE: cpu time 0.6558: real time 0.6647 MIXING: cpu time 0.0212: real time 0.0212 -------------------------------------------- LOOP: cpu time 134.2327: real time 134.2950 eigenvalue-minimisations : 9240 total energy-change (2. order) : 0.9727708E+00 (-0.3904905E+00) number of electron 1526.0004954 magnetization augmentation part 279.6880603 magnetization Broyden mixing: rms(total) = 0.17887E+02 rms(broyden)= 0.17886E+02 rms(prec ) = 0.18690E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5637 1.6571 1.6571 1.6699 0.6703 0.6703 0.5821 0.5821 0.1440 0.4023 0.4023 0.3509 0.3509 0.3716 0.2461 0.2461 0.1553 0.1928 0.1795 0.1795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -641351.61351000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7212.90679854 PAW double counting = 369729.11432242 -368100.65143447 entropy T*S EENTRO = -0.01287126 eigenvalues EBANDS = -28798.31789968 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -597.02422759 eV energy without entropy = -597.01135633 energy(sigma->0) = -597.01993717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 0.1629: real time 0.1629 SETDIJ: cpu time 0.0678: real time 0.0678 EDDAV: cpu time 138.3986: real time 138.4688 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.7009: real time 0.7075 MIXING: cpu time 0.0246: real time 0.0246 -------------------------------------------- LOOP: cpu time 139.3594: real time 139.4361 eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.6027114E+01 (-0.8848470E+00) number of electron 1526.0004871 magnetization augmentation part 277.7568760 magnetization Broyden mixing: rms(total) = 0.17286E+02 rms(broyden)= 0.17286E+02 rms(prec ) = 0.17977E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5924 1.7344 1.7344 1.6784 0.9696 0.9696 0.6283 0.6283 0.1440 0.4011 0.4011 0.3503 0.3503 0.3841 0.2847 0.2496 0.2496 0.1906 0.1816 0.1552 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -641860.09115764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7213.98888775 PAW double counting = 364176.31146041 -362551.72704834 entropy T*S EENTRO = -0.06440574 eigenvalues EBANDS = -28280.96521724 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -590.99711395 eV energy without entropy = -590.93270820 energy(sigma->0) = -590.97564536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 0.2144: real time 0.2144 SETDIJ: cpu time 0.0787: real time 0.0787 EDDAV: cpu time 141.1741: real time 141.2402 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.6792: real time 0.6883 MIXING: cpu time 0.0267: real time 0.0267 -------------------------------------------- LOOP: cpu time 142.1793: real time 142.2546 eigenvalue-minimisations : 9384 total energy-change (2. order) : 0.7334555E+01 (-0.9479439E+00) number of electron 1526.0004907 magnetization augmentation part 278.8988816 magnetization Broyden mixing: rms(total) = 0.16842E+02 rms(broyden)= 0.16842E+02 rms(prec ) = 0.17194E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6432 1.9922 1.6889 1.6889 1.5107 1.5107 0.6374 0.6374 0.1440 0.4011 0.4011 0.3505 0.3505 0.3823 0.3823 0.2567 0.2567 0.2476 0.1797 0.1797 0.1565 0.1520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -641706.96679862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7216.81492162 PAW double counting = 363089.13890576 -361466.59827661 entropy T*S EENTRO = 0.00848067 eigenvalues EBANDS = -28427.61015901 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -583.66255933 eV energy without entropy = -583.67104000 energy(sigma->0) = -583.66538622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 0.2053: real time 0.2053 SETDIJ: cpu time 0.0755: real time 0.0755 EDDAV: cpu time 139.7403: real time 139.8350 DOS: cpu time 0.0057: real time 0.0057 CHARGE: cpu time 0.7038: real time 0.7114 MIXING: cpu time 0.0389: real time 0.0389 -------------------------------------------- LOOP: cpu time 140.7702: real time 140.8724 eigenvalue-minimisations : 9080 total energy-change (2. order) : 0.8426761E+01 (-0.9696055E+00) number of electron 1526.0004848 magnetization augmentation part 277.7523279 magnetization Broyden mixing: rms(total) = 0.15438E+02 rms(broyden)= 0.15438E+02 rms(prec ) = 0.15658E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6512 2.0849 1.6960 1.6960 1.6777 1.6777 0.1440 0.6124 0.6124 0.4012 0.4012 0.3507 0.3507 0.4394 0.4394 0.3252 0.2541 0.2541 0.2392 0.1796 0.1796 0.1573 0.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642127.31665960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.79369989 PAW double counting = 361621.68084448 -360010.14344507 entropy T*S EENTRO = 0.03170199 eigenvalues EBANDS = -27988.83230715 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -575.23579861 eV energy without entropy = -575.26750061 energy(sigma->0) = -575.24636594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 0.2470: real time 0.2470 SETDIJ: cpu time 0.0978: real time 0.0978 EDDAV: cpu time 143.2563: real time 143.3165 DOS: cpu time 0.0047: real time 0.0047 CHARGE: cpu time 0.9038: real time 0.9114 MIXING: cpu time 0.0329: real time 0.0329 -------------------------------------------- LOOP: cpu time 144.5433: real time 144.6111 eigenvalue-minimisations : 9240 total energy-change (2. order) : 0.2337470E+01 (-0.7358999E+00) number of electron 1526.0004823 magnetization augmentation part 277.8555731 magnetization Broyden mixing: rms(total) = 0.14966E+02 rms(broyden)= 0.14966E+02 rms(prec ) = 0.15064E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6519 2.0842 1.8285 1.8285 1.6864 1.6864 0.1440 0.5998 0.5998 0.4012 0.4012 0.6080 0.3506 0.3506 0.4686 0.3487 0.2497 0.2497 0.2518 0.1927 0.1811 0.1730 0.1564 0.1519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642145.95787245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7219.39071505 PAW double counting = 362221.54653112 -360611.60006848 entropy T*S EENTRO = -0.04461918 eigenvalues EBANDS = -27967.78338145 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -572.89832852 eV energy without entropy = -572.85370934 energy(sigma->0) = -572.88345546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 0.1983: real time 0.1982 SETDIJ: cpu time 0.0728: real time 0.0728 EDDAV: cpu time 143.3114: real time 143.4299 DOS: cpu time 0.0044: real time 0.0044 CHARGE: cpu time 0.8481: real time 0.8563 MIXING: cpu time 0.0374: real time 0.0373 -------------------------------------------- LOOP: cpu time 144.4730: real time 144.5997 eigenvalue-minimisations : 9224 total energy-change (2. order) : 0.1875680E+01 (-0.4059221E+00) number of electron 1526.0004840 magnetization augmentation part 277.4945227 magnetization Broyden mixing: rms(total) = 0.14732E+02 rms(broyden)= 0.14732E+02 rms(prec ) = 0.14796E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6417 2.0253 1.8922 1.8922 1.6807 1.6807 0.1440 0.6644 0.6024 0.6024 0.4012 0.4012 0.4865 0.3505 0.3505 0.3219 0.3219 0.2595 0.2595 0.2343 0.1802 0.1772 0.1548 0.1587 0.1587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642258.27143230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7220.23531899 PAW double counting = 361309.49279010 -359701.30061347 entropy T*S EENTRO = -0.07530922 eigenvalues EBANDS = -27852.65376993 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -571.02264896 eV energy without entropy = -570.94733975 energy(sigma->0) = -570.99754589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 0.1843: real time 0.1842 SETDIJ: cpu time 0.0713: real time 0.0713 EDDAV: cpu time 140.8184: real time 140.8800 DOS: cpu time 0.0045: real time 0.0045 CHARGE: cpu time 0.6845: real time 0.6912 MIXING: cpu time 0.0345: real time 0.0345 -------------------------------------------- LOOP: cpu time 141.7981: real time 141.8663 eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.6137406E+00 (-0.6781941E-01) number of electron 1526.0004831 magnetization augmentation part 277.5194309 magnetization Broyden mixing: rms(total) = 0.14852E+02 rms(broyden)= 0.14852E+02 rms(prec ) = 0.14910E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6317 1.9270 1.9224 1.9224 1.6807 1.6807 0.1440 0.6160 0.6160 0.5870 0.5870 0.4011 0.4011 0.3504 0.3504 0.3736 0.3736 0.2726 0.2603 0.2603 0.2380 0.1802 0.1802 0.1559 0.1598 0.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642267.35671537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7219.94979756 PAW double counting = 360311.89053745 -358704.72944774 entropy T*S EENTRO = -0.08639054 eigenvalues EBANDS = -27841.62705656 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -570.40890834 eV energy without entropy = -570.32251780 energy(sigma->0) = -570.38011149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- POTLOK: cpu time 0.2139: real time 0.2138 SETDIJ: cpu time 0.0863: real time 0.0863 EDDAV: cpu time 142.2761: real time 142.3448 DOS: cpu time 0.0070: real time 0.0070 CHARGE: cpu time 0.8325: real time 0.8395 MIXING: cpu time 0.0317: real time 0.0317 -------------------------------------------- LOOP: cpu time 143.4480: real time 143.5236 eigenvalue-minimisations : 9448 total energy-change (2. order) : 0.3906028E-01 (-0.1469765E-01) number of electron 1526.0004834 magnetization augmentation part 277.5664223 magnetization Broyden mixing: rms(total) = 0.14963E+02 rms(broyden)= 0.14963E+02 rms(prec ) = 0.15022E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6564 1.7145 1.7145 1.8860 1.8860 1.7090 1.0632 1.0632 0.1440 0.6078 0.6078 0.4012 0.4012 0.5650 0.3506 0.3506 0.4085 0.3715 0.2545 0.2545 0.2581 0.2321 0.1795 0.1795 0.1553 0.1546 0.1546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642273.86413347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7219.61936869 PAW double counting = 359580.02282605 -357973.27554063 entropy T*S EENTRO = -0.07559527 eigenvalues EBANDS = -27834.34714029 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -570.36984806 eV energy without entropy = -570.29425279 energy(sigma->0) = -570.34464963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- POTLOK: cpu time 0.1903: real time 0.1903 SETDIJ: cpu time 0.0949: real time 0.0949 EDDAV: cpu time 137.9409: real time 138.0049 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.7099: real time 0.7165 MIXING: cpu time 0.0369: real time 0.0368 -------------------------------------------- LOOP: cpu time 138.9776: real time 139.0481 eigenvalue-minimisations : 9632 total energy-change (2. order) :-0.1850819E+01 (-0.3393136E+00) number of electron 1526.0004885 magnetization augmentation part 277.6216881 magnetization Broyden mixing: rms(total) = 0.15519E+02 rms(broyden)= 0.15519E+02 rms(prec ) = 0.15637E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6811 1.7880 1.7880 2.0486 1.5734 1.5734 1.5176 1.5176 0.7953 0.6153 0.6153 0.1440 0.4012 0.4012 0.3506 0.3506 0.3982 0.3982 0.3227 0.2578 0.2578 0.2324 0.2196 0.1797 0.1797 0.1556 0.1542 0.1542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642279.80167971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7219.50609692 PAW double counting = 356786.37347084 -355179.34907289 entropy T*S EENTRO = -0.13565466 eigenvalues EBANDS = -27830.36419479 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -572.22066744 eV energy without entropy = -572.08501279 energy(sigma->0) = -572.17544923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- POTLOK: cpu time 0.2184: real time 0.2184 SETDIJ: cpu time 0.0844: real time 0.0844 EDDAV: cpu time 137.1563: real time 137.2623 DOS: cpu time 0.0038: real time 0.0038 CHARGE: cpu time 0.7010: real time 0.7084 MIXING: cpu time 0.0313: real time 0.0313 -------------------------------------------- LOOP: cpu time 138.1958: real time 138.3092 eigenvalue-minimisations : 9360 total energy-change (2. order) : 0.4876802E+00 (-0.2192632E+00) number of electron 1526.0004868 magnetization augmentation part 277.9539616 magnetization Broyden mixing: rms(total) = 0.16386E+02 rms(broyden)= 0.16386E+02 rms(prec ) = 0.16470E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6920 2.3299 1.8621 1.8621 1.7911 1.7911 1.4005 1.4005 0.8257 0.6283 0.6283 0.1440 0.4012 0.4012 0.3506 0.3506 0.4012 0.4012 0.3245 0.2580 0.2580 0.2751 0.2429 0.2257 0.1797 0.1797 0.1555 0.1542 0.1542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642195.03728352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.58001512 PAW double counting = 354542.99301494 -352934.88748682 entropy T*S EENTRO = -0.12830641 eigenvalues EBANDS = -27914.80330741 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -571.73298725 eV energy without entropy = -571.60468083 energy(sigma->0) = -571.69021844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- POTLOK: cpu time 0.1897: real time 0.1896 SETDIJ: cpu time 0.0738: real time 0.0738 EDDAV: cpu time 137.2216: real time 137.2862 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.6671: real time 0.6746 MIXING: cpu time 0.0376: real time 0.0376 -------------------------------------------- LOOP: cpu time 138.1947: real time 138.2667 eigenvalue-minimisations : 9320 total energy-change (2. order) :-0.1932034E+01 (-0.1319037E+00) number of electron 1526.0004863 magnetization augmentation part 278.1558258 magnetization Broyden mixing: rms(total) = 0.17145E+02 rms(broyden)= 0.17145E+02 rms(prec ) = 0.17231E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6960 2.4541 2.1331 2.1331 1.7163 1.7163 1.3321 1.3321 0.8878 0.6314 0.6314 0.1440 0.4012 0.4012 0.3506 0.3506 0.3878 0.3878 0.3536 0.3536 0.2981 0.2565 0.2565 0.2296 0.2211 0.1797 0.1797 0.1556 0.1542 0.1542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642115.04705423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.19942669 PAW double counting = 353875.60991828 -352264.85648306 entropy T*S EENTRO = -0.09234366 eigenvalues EBANDS = -27999.02885177 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -573.66502090 eV energy without entropy = -573.57267724 energy(sigma->0) = -573.63423968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: cpu time 0.2084: real time 0.2083 SETDIJ: cpu time 0.0789: real time 0.0789 EDDAV: cpu time 139.8172: real time 139.8815 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.6820: real time 0.6897 MIXING: cpu time 0.0426: real time 0.0426 -------------------------------------------- LOOP: cpu time 140.8332: real time 140.9051 eigenvalue-minimisations : 9520 total energy-change (2. order) :-0.1672501E+01 (-0.8488711E-01) number of electron 1526.0004874 magnetization augmentation part 278.2292884 magnetization Broyden mixing: rms(total) = 0.17938E+02 rms(broyden)= 0.17938E+02 rms(prec ) = 0.18038E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6811 2.4638 2.1909 2.1909 1.7012 1.7012 1.3266 1.3266 0.8933 0.6305 0.6305 0.1440 0.4012 0.4012 0.3506 0.3506 0.3887 0.3887 0.3628 0.3628 0.3052 0.2573 0.2573 0.2295 0.2204 0.1798 0.1798 0.1557 0.1541 0.1541 0.1349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642103.67831700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.04302665 PAW double counting = 352530.88845930 -350917.57342161 entropy T*S EENTRO = -0.04911694 eigenvalues EBANDS = -28014.51851876 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -575.33752151 eV energy without entropy = -575.28840457 energy(sigma->0) = -575.32114919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- POTLOK: cpu time 0.1993: real time 0.1993 SETDIJ: cpu time 0.0802: real time 0.0802 EDDAV: cpu time 130.3837: real time 130.4538 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 0.7180: real time 0.7255 MIXING: cpu time 0.0315: real time 0.0315 -------------------------------------------- LOOP: cpu time 131.4168: real time 131.4944 eigenvalue-minimisations : 8952 total energy-change (2. order) :-0.1198538E+00 (-0.9091121E-02) number of electron 1526.0004870 magnetization augmentation part 278.2505206 magnetization Broyden mixing: rms(total) = 0.18115E+02 rms(broyden)= 0.18115E+02 rms(prec ) = 0.18215E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6755 2.4634 2.2187 2.2187 1.6844 1.6844 1.3146 1.3146 0.9057 0.6288 0.6288 0.1440 0.4012 0.4012 0.3744 0.3744 0.3506 0.3506 0.3953 0.3953 0.3058 0.3003 0.3003 0.2557 0.2557 0.2318 0.2200 0.1797 0.1797 0.1556 0.1542 0.1542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642101.31236164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.94912459 PAW double counting = 352131.23802216 -350517.52491487 entropy T*S EENTRO = -0.03895954 eigenvalues EBANDS = -28017.31865290 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -575.45737534 eV energy without entropy = -575.41841580 energy(sigma->0) = -575.44438883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- POTLOK: cpu time 0.1619: real time 0.1619 SETDIJ: cpu time 0.0653: real time 0.0652 EDDAV: cpu time 134.5273: real time 134.6052 DOS: cpu time 0.0044: real time 0.0044 CHARGE: cpu time 0.8670: real time 0.8927 MIXING: cpu time 0.1471: real time 0.1471 -------------------------------------------- LOOP: cpu time 135.7736: real time 135.8772 eigenvalue-minimisations : 9488 total energy-change (2. order) : 0.1165285E+00 (-0.1752452E-02) number of electron 1526.0004866 magnetization augmentation part 278.2654410 magnetization Broyden mixing: rms(total) = 0.18225E+02 rms(broyden)= 0.18225E+02 rms(prec ) = 0.18324E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7321 2.5300 2.5300 2.4643 1.6114 1.6114 1.3823 1.3823 1.1454 1.1454 0.1440 0.7302 0.6314 0.6314 0.4012 0.4012 0.3506 0.3506 0.4521 0.4521 0.3694 0.3694 0.3177 0.2577 0.2577 0.2353 0.2269 0.2213 0.1797 0.1797 0.1542 0.1542 0.1556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642104.44420473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.80831389 PAW double counting = 351780.05741463 -350166.36416801 entropy T*S EENTRO = -0.02928573 eigenvalues EBANDS = -28013.91928377 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -575.34084686 eV energy without entropy = -575.31156113 energy(sigma->0) = -575.33108495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- POTLOK: cpu time 0.1960: real time 0.1960 SETDIJ: cpu time 0.0774: real time 0.0774 EDDAV: cpu time 127.7347: real time 127.7947 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 0.6748: real time 0.6807 MIXING: cpu time 0.0352: real time 0.0352 -------------------------------------------- LOOP: cpu time 128.7221: real time 128.7881 eigenvalue-minimisations : 9048 total energy-change (2. order) :-0.2727185E+01 (-0.4712400E-01) number of electron 1526.0004879 magnetization augmentation part 278.2847448 magnetization Broyden mixing: rms(total) = 0.19047E+02 rms(broyden)= 0.19047E+02 rms(prec ) = 0.19163E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7566 2.9318 2.9318 2.4892 1.6534 1.6534 1.3636 1.3636 1.3204 1.3204 0.7435 0.6274 0.6274 0.1440 0.4012 0.4012 0.3506 0.3506 0.4705 0.4705 0.3696 0.3696 0.2935 0.2935 0.2581 0.2581 0.2421 0.2276 0.2192 0.1797 0.1797 0.1556 0.1542 0.1542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642058.29723381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.90557052 PAW double counting = 350911.21620192 -349295.50001369 entropy T*S EENTRO = 0.00347738 eigenvalues EBANDS = -28064.94640115 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -578.06803197 eV energy without entropy = -578.07150935 energy(sigma->0) = -578.06919110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- POTLOK: cpu time 0.1989: real time 0.1989 SETDIJ: cpu time 0.0716: real time 0.0716 EDDAV: cpu time 124.5531: real time 124.6070 DOS: cpu time 0.0049: real time 0.0049 CHARGE: cpu time 0.7653: real time 0.7773 MIXING: cpu time 0.0427: real time 0.0427 -------------------------------------------- LOOP: cpu time 125.6373: real time 125.7030 eigenvalue-minimisations : 9232 total energy-change (2. order) :-0.2107404E+01 (-0.3995916E-01) number of electron 1526.0004886 magnetization augmentation part 278.2718795 magnetization Broyden mixing: rms(total) = 0.20241E+02 rms(broyden)= 0.20241E+02 rms(prec ) = 0.20366E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7553 3.1242 3.1242 2.4785 1.6626 1.6626 1.3595 1.3595 1.3548 1.3548 0.7442 0.6254 0.6254 0.1440 0.4012 0.4012 0.3506 0.3506 0.4599 0.4599 0.3593 0.3593 0.3071 0.3071 0.2878 0.2572 0.2572 0.2338 0.2221 0.2221 0.1797 0.1797 0.1542 0.1542 0.1556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642032.95279357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.00910735 PAW double counting = 348001.71480561 -346384.77885212 entropy T*S EENTRO = 0.00908751 eigenvalues EBANDS = -28093.72715726 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -580.17543562 eV energy without entropy = -580.18452313 energy(sigma->0) = -580.17846479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- POTLOK: cpu time 0.2312: real time 0.2311 SETDIJ: cpu time 0.0835: real time 0.0835 EDDAV: cpu time 120.2597: real time 120.3178 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 0.6087: real time 0.6161 MIXING: cpu time 0.0642: real time 0.0642 -------------------------------------------- LOOP: cpu time 121.2516: real time 121.3177 eigenvalue-minimisations : 9728 total energy-change (2. order) :-0.4946013E+00 (-0.6794707E-02) number of electron 1526.0004881 magnetization augmentation part 278.2815423 magnetization Broyden mixing: rms(total) = 0.20649E+02 rms(broyden)= 0.20649E+02 rms(prec ) = 0.20777E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7628 3.3743 3.3743 2.4436 1.6719 1.6719 1.4180 1.4180 1.3766 1.3766 0.1440 0.6284 0.6284 0.6056 0.6056 0.4012 0.4012 0.3506 0.3506 0.3870 0.3870 0.3941 0.3941 0.3362 0.3123 0.2577 0.2577 0.2330 0.2297 0.2297 0.2163 0.1797 0.1797 0.1542 0.1542 0.1556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642027.56770176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.99903926 PAW double counting = 347066.81742800 -345449.63589190 entropy T*S EENTRO = 0.00990071 eigenvalues EBANDS = -28099.84317806 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -580.67003689 eV energy without entropy = -580.67993760 energy(sigma->0) = -580.67333712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- POTLOK: cpu time 0.2474: real time 0.2474 SETDIJ: cpu time 0.0777: real time 0.0776 EDDAV: cpu time 102.0634: real time 102.1231 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5644: real time 0.5710 MIXING: cpu time 0.0411: real time 0.0411 -------------------------------------------- LOOP: cpu time 102.9982: real time 103.0644 eigenvalue-minimisations : 8608 total energy-change (2. order) : 0.6459703E-01 (-0.3483980E-03) number of electron 1526.0004882 magnetization augmentation part 278.2816655 magnetization Broyden mixing: rms(total) = 0.20616E+02 rms(broyden)= 0.20616E+02 rms(prec ) = 0.20743E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7447 3.3824 3.3824 2.4419 1.6718 1.6718 1.4107 1.4107 1.3832 1.3832 0.6286 0.6286 0.1440 0.6148 0.5933 0.4012 0.4012 0.3506 0.3506 0.3898 0.3898 0.3945 0.3945 0.3345 0.3098 0.2577 0.2577 0.2321 0.2319 0.2319 0.2166 0.1797 0.1797 0.1556 0.1542 0.1542 0.0939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642028.66843655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.99383666 PAW double counting = 347117.29777165 -345500.15235334 entropy T*S EENTRO = 0.00944657 eigenvalues EBANDS = -28098.63607171 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -580.60543986 eV energy without entropy = -580.61488643 energy(sigma->0) = -580.60858872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- POTLOK: cpu time 0.1559: real time 0.1558 SETDIJ: cpu time 0.0551: real time 0.0551 EDDAV: cpu time 98.4275: real time 98.4855 DOS: cpu time 0.0038: real time 0.0038 CHARGE: cpu time 0.5461: real time 0.5521 MIXING: cpu time 0.0424: real time 0.0423 -------------------------------------------- LOOP: cpu time 99.2311: real time 99.2950 eigenvalue-minimisations : 9432 total energy-change (2. order) :-0.3132580E+00 (-0.4712407E-03) number of electron 1526.0004885 magnetization augmentation part 278.2815971 magnetization Broyden mixing: rms(total) = 0.20717E+02 rms(broyden)= 0.20717E+02 rms(prec ) = 0.20846E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7332 3.3849 3.3849 2.4382 1.6722 1.6722 1.4146 1.4146 1.3844 1.3844 0.6287 0.6287 0.5998 0.5998 0.1440 0.4012 0.4012 0.4177 0.4177 0.3506 0.3506 0.1668 0.3937 0.3937 0.3336 0.3127 0.2578 0.2578 0.2370 0.2370 0.2320 0.2170 0.1797 0.1797 0.1556 0.1542 0.1542 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642025.75336037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.07215359 PAW double counting = 346930.60678219 -345313.21051977 entropy T*S EENTRO = 0.00737759 eigenvalues EBANDS = -28102.19149797 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -580.91869788 eV energy without entropy = -580.92607547 energy(sigma->0) = -580.92115707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- POTLOK: cpu time 0.1767: real time 0.1766 SETDIJ: cpu time 0.0656: real time 0.0656 EDDAV: cpu time 97.0632: real time 97.1121 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 0.5389: real time 0.5486 MIXING: cpu time 0.0437: real time 0.0437 -------------------------------------------- LOOP: cpu time 97.8921: real time 97.9506 eigenvalue-minimisations : 9256 total energy-change (2. order) : 0.5411081E+00 (-0.6181080E-02) number of electron 1526.0004885 magnetization augmentation part 278.2494960 magnetization Broyden mixing: rms(total) = 0.20261E+02 rms(broyden)= 0.20261E+02 rms(prec ) = 0.20390E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7813 3.5639 3.5639 2.4802 1.6698 1.6698 1.3507 1.3507 1.3251 1.3251 1.1682 1.1682 0.1440 0.6311 0.6311 0.6453 0.6453 0.4012 0.4012 0.3506 0.3506 0.4436 0.4436 0.3900 0.3900 0.3366 0.3366 0.2577 0.2577 0.2769 0.1797 0.1797 0.1542 0.1542 0.1556 0.2372 0.2312 0.2196 0.2080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642033.10520181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.96802868 PAW double counting = 348338.02070050 -346721.05415636 entropy T*S EENTRO = 0.00729525 eigenvalues EBANDS = -28093.76462288 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -580.37758976 eV energy without entropy = -580.38488501 energy(sigma->0) = -580.38002151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- POTLOK: cpu time 0.1615: real time 0.1614 SETDIJ: cpu time 0.0650: real time 0.0650 EDDAV: cpu time 98.9145: real time 98.9652 DOS: cpu time 0.0028: real time 0.0028 CHARGE: cpu time 0.5314: real time 0.5390 MIXING: cpu time 0.0470: real time 0.0470 -------------------------------------------- LOOP: cpu time 99.7227: real time 99.7809 eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.5885486E+00 (-0.2255509E-02) number of electron 1526.0004883 magnetization augmentation part 278.2372091 magnetization Broyden mixing: rms(total) = 0.19957E+02 rms(broyden)= 0.19957E+02 rms(prec ) = 0.20083E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8141 4.0983 4.0983 2.5108 1.7269 1.7269 1.5030 1.5030 1.4322 1.4322 1.1660 1.1660 0.1440 0.6639 0.6639 0.4012 0.4012 0.5652 0.5652 0.5259 0.5259 0.3506 0.3506 0.3889 0.3889 0.3390 0.3390 0.2869 0.2577 0.2577 0.2572 0.1797 0.1797 0.1556 0.1542 0.1542 0.2352 0.2285 0.2206 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642042.08052728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.88001574 PAW double counting = 349020.67800416 -347404.03066952 entropy T*S EENTRO = 0.00579438 eigenvalues EBANDS = -28083.79202550 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -579.78904117 eV energy without entropy = -579.79483555 energy(sigma->0) = -579.79097263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- POTLOK: cpu time 0.1553: real time 0.1553 SETDIJ: cpu time 0.0542: real time 0.0541 EDDAV: cpu time 95.6277: real time 95.6742 DOS: cpu time 0.0033: real time 0.0033 CHARGE: cpu time 0.5642: real time 0.5714 MIXING: cpu time 0.0486: real time 0.0486 -------------------------------------------- LOOP: cpu time 96.4538: real time 96.5074 eigenvalue-minimisations : 8728 total energy-change (2. order) :-0.8722503E+00 (-0.2983664E-02) number of electron 1526.0004887 magnetization augmentation part 278.2455564 magnetization Broyden mixing: rms(total) = 0.20379E+02 rms(broyden)= 0.20379E+02 rms(prec ) = 0.20510E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8015 4.1803 4.1803 2.5130 1.7283 1.7283 1.4978 1.4978 1.4521 1.4521 1.1681 1.1681 0.1440 0.6570 0.6570 0.4012 0.4012 0.5596 0.5596 0.5398 0.5398 0.3506 0.3506 0.3900 0.3900 0.3344 0.3344 0.2577 0.2577 0.2828 0.2505 0.2342 0.2224 0.2224 0.1797 0.1797 0.1542 0.1542 0.1556 0.2024 0.1305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642029.51094702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.11409071 PAW double counting = 348159.59087661 -346542.58662908 entropy T*S EENTRO = 0.01117745 eigenvalues EBANDS = -28097.83022703 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -580.66129151 eV energy without entropy = -580.67246896 energy(sigma->0) = -580.66501733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- POTLOK: cpu time 0.1740: real time 0.1739 SETDIJ: cpu time 0.0469: real time 0.0469 EDDAV: cpu time 95.3603: real time 95.4058 DOS: cpu time 0.0032: real time 0.0032 CHARGE: cpu time 0.5451: real time 0.5517 MIXING: cpu time 0.0559: real time 0.0559 -------------------------------------------- LOOP: cpu time 96.1858: real time 96.2378 eigenvalue-minimisations : 8664 total energy-change (2. order) : 0.2431318E+01 (-0.3024272E-01) number of electron 1526.0004885 magnetization augmentation part 278.3602017 magnetization Broyden mixing: rms(total) = 0.18734E+02 rms(broyden)= 0.18734E+02 rms(prec ) = 0.18855E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8399 4.7077 4.7077 2.4828 1.7400 1.7400 1.5418 1.5418 1.4587 1.4587 1.2162 1.2162 0.6799 0.6799 0.1440 0.6453 0.6453 0.4012 0.4012 0.5857 0.5857 0.3506 0.3506 0.4519 0.4519 0.3878 0.3878 0.3457 0.3457 0.2950 0.2577 0.2577 0.2583 0.1797 0.1797 0.1556 0.1542 0.1542 0.2364 0.2301 0.2200 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642048.97871273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.48446370 PAW double counting = 351843.50497666 -350227.21502041 entropy T*S EENTRO = 0.00793322 eigenvalues EBANDS = -28074.58398100 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -578.22997372 eV energy without entropy = -578.23790693 energy(sigma->0) = -578.23261812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- POTLOK: cpu time 0.1828: real time 0.1827 SETDIJ: cpu time 0.0471: real time 0.0471 EDDAV: cpu time 98.7197: real time 98.7743 DOS: cpu time 0.0028: real time 0.0028 CHARGE: cpu time 0.5759: real time 0.5812 MIXING: cpu time 0.0529: real time 0.0529 -------------------------------------------- LOOP: cpu time 99.5816: real time 99.6415 eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.4380058E+01 (-0.1000931E+00) number of electron 1526.0004863 magnetization augmentation part 278.4011541 magnetization Broyden mixing: rms(total) = 0.16155E+02 rms(broyden)= 0.16155E+02 rms(prec ) = 0.16253E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8480 4.9461 4.9461 2.4743 1.7372 1.7372 1.6005 1.6005 1.3854 1.3854 1.2650 1.2650 0.8412 0.8412 0.1440 0.6594 0.6594 0.6086 0.6086 0.4012 0.4012 0.4674 0.4674 0.3506 0.3506 0.3883 0.3883 0.3487 0.3487 0.2949 0.2577 0.2577 0.2592 0.1556 0.1542 0.1542 0.1797 0.1797 0.2360 0.2296 0.2204 0.2089 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642117.18481191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7216.53797640 PAW double counting = 357746.78079101 -356131.88266245 entropy T*S EENTRO = -0.02324246 eigenvalues EBANDS = -27999.62833299 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -573.84991555 eV energy without entropy = -573.82667309 energy(sigma->0) = -573.84216806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- POTLOK: cpu time 0.2868: real time 0.2867 SETDIJ: cpu time 0.1611: real time 0.1610 EDDAV: cpu time 102.9433: real time 102.9970 DOS: cpu time 0.0038: real time 0.0038 CHARGE: cpu time 0.5125: real time 0.5205 MIXING: cpu time 0.0556: real time 0.0557 -------------------------------------------- LOOP: cpu time 103.9637: real time 104.0252 eigenvalue-minimisations : 9664 total energy-change (2. order) : 0.1675891E+01 (-0.3374268E-01) number of electron 1526.0004846 magnetization augmentation part 278.4291713 magnetization Broyden mixing: rms(total) = 0.15054E+02 rms(broyden)= 0.15054E+02 rms(prec ) = 0.15142E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8324 4.8156 4.8156 2.4662 1.7246 1.7246 1.5621 1.5621 1.4645 1.4645 1.2528 1.2528 0.5368 0.7747 0.7747 0.1440 0.6373 0.6373 0.6225 0.6225 0.4012 0.4012 0.3506 0.3506 0.4615 0.4615 0.3866 0.3866 0.3492 0.3492 0.2938 0.2577 0.2577 0.1556 0.1542 0.1542 0.1797 0.1797 0.2642 0.2498 0.2371 0.2305 0.2199 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642149.33141690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7215.98393020 PAW double counting = 360442.93236594 -358827.84263339 entropy T*S EENTRO = -0.03599709 eigenvalues EBANDS = -27965.43064018 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -572.17402455 eV energy without entropy = -572.13802747 energy(sigma->0) = -572.16202552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- POTLOK: cpu time 0.1652: real time 0.1651 SETDIJ: cpu time 0.0533: real time 0.0533 EDDAV: cpu time 98.9266: real time 99.0132 DOS: cpu time 0.0028: real time 0.0028 CHARGE: cpu time 0.5912: real time 0.5980 MIXING: cpu time 0.0592: real time 0.0592 -------------------------------------------- LOOP: cpu time 99.7988: real time 99.8921 eigenvalue-minimisations : 9192 total energy-change (2. order) : 0.9949998E+00 (-0.1398609E-01) number of electron 1526.0004837 magnetization augmentation part 278.4716611 magnetization Broyden mixing: rms(total) = 0.13946E+02 rms(broyden)= 0.13946E+02 rms(prec ) = 0.14030E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8373 4.5388 4.5388 2.4725 1.7701 1.7112 1.7112 1.5972 1.5972 1.4741 1.4741 1.2490 1.2490 0.7952 0.7952 0.1440 0.6467 0.6467 0.6284 0.6284 0.4012 0.4012 0.3506 0.3506 0.4654 0.4654 0.3872 0.3872 0.3478 0.3478 0.2577 0.2577 0.2860 0.2860 0.1556 0.1542 0.1542 0.1797 0.1797 0.2570 0.2375 0.2303 0.2199 0.2082 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642166.04745490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7215.83666760 PAW double counting = 363520.69156952 -361904.53907983 entropy T*S EENTRO = -0.04318958 eigenvalues EBANDS = -27948.62790447 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -571.17902479 eV energy without entropy = -571.13583521 energy(sigma->0) = -571.16462827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- POTLOK: cpu time 0.1617: real time 0.1616 SETDIJ: cpu time 0.0614: real time 0.0613 EDDAV: cpu time 96.1328: real time 96.1890 DOS: cpu time 0.0032: real time 0.0032 CHARGE: cpu time 0.5315: real time 0.5386 MIXING: cpu time 0.0546: real time 0.0545 -------------------------------------------- LOOP: cpu time 96.9456: real time 97.0088 eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.3251656E+01 (-0.1277606E+00) number of electron 1526.0004809 magnetization augmentation part 278.5281178 magnetization Broyden mixing: rms(total) = 0.10574E+02 rms(broyden)= 0.10574E+02 rms(prec ) = 0.10639E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7688 2.6257 2.6257 2.5034 2.0402 1.5325 1.5325 1.6836 1.6836 1.3820 1.2775 1.2775 0.6981 0.6981 0.7126 0.7126 0.5855 0.5855 0.4671 0.4671 0.4656 0.4656 0.0678 0.4414 0.3846 0.3846 0.1304 0.2102 0.2102 0.1554 0.3088 0.3088 0.2654 0.2654 0.1818 0.2749 0.2588 0.2456 0.2082 0.2082 0.2189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642248.56995643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7215.29367012 PAW double counting = 372508.99635499 -370892.64582866 entropy T*S EENTRO = -0.09005178 eigenvalues EBANDS = -27862.46192368 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -567.92736858 eV energy without entropy = -567.83731680 energy(sigma->0) = -567.89735132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- POTLOK: cpu time 0.1605: real time 0.1605 SETDIJ: cpu time 0.0674: real time 0.0674 EDDAV: cpu time 96.8499: real time 96.9119 DOS: cpu time 0.0032: real time 0.0032 CHARGE: cpu time 0.5755: real time 0.5807 MIXING: cpu time 0.0530: real time 0.0529 -------------------------------------------- LOOP: cpu time 97.7099: real time 97.7770 eigenvalue-minimisations : 9120 total energy-change (2. order) : 0.2805630E+00 (-0.2149603E+01) number of electron 1526.0004770 magnetization augmentation part 278.1654680 magnetization Broyden mixing: rms(total) = 0.21646E+01 rms(broyden)= 0.21631E+01 rms(prec ) = 0.28508E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7634 2.6409 2.6409 2.4974 2.1042 1.8538 1.8538 1.5444 1.5444 1.2256 1.2256 1.2557 0.6659 0.6659 0.6723 0.6723 0.6993 0.6993 0.4615 0.4615 0.4773 0.4773 0.4271 0.3879 0.3879 0.0899 0.1681 0.1681 0.1274 0.3018 0.3018 0.3097 0.3097 0.1540 0.2810 0.2085 0.2085 0.2590 0.2385 0.2183 0.2060 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642669.59143309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7208.13345018 PAW double counting = 399952.77837304 -398333.12318873 entropy T*S EENTRO = -0.07241552 eigenvalues EBANDS = -27437.32195832 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -567.64680560 eV energy without entropy = -567.57439007 energy(sigma->0) = -567.62266709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- POTLOK: cpu time 0.1555: real time 0.1555 SETDIJ: cpu time 0.0510: real time 0.0510 EDDAV: cpu time 94.9172: real time 94.9710 DOS: cpu time 0.0028: real time 0.0028 CHARGE: cpu time 0.5404: real time 0.5480 MIXING: cpu time 0.0510: real time 0.0510 -------------------------------------------- LOOP: cpu time 95.7186: real time 95.7799 eigenvalue-minimisations : 8816 total energy-change (2. order) : 0.1964281E+01 (-0.2891856E+00) number of electron 1526.0004755 magnetization augmentation part 278.3164796 magnetization Broyden mixing: rms(total) = 0.19524E+01 rms(broyden)= 0.19523E+01 rms(prec ) = 0.22687E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7475 2.6410 2.6410 2.4731 2.1027 1.8669 1.8669 1.5462 1.5462 1.2153 1.2153 1.2554 0.7075 0.7075 0.6705 0.6705 0.6947 0.6947 0.0063 0.4616 0.4616 0.4785 0.4785 0.4289 0.1599 0.1599 0.3854 0.3854 0.1402 0.1520 0.1520 0.2977 0.2977 0.3104 0.3104 0.2011 0.2011 0.2767 0.2605 0.2420 0.2184 0.2088 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642607.32132018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7208.47051876 PAW double counting = 398228.24045861 -396609.55679229 entropy T*S EENTRO = -0.05780952 eigenvalues EBANDS = -27497.00794638 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -565.68252414 eV energy without entropy = -565.62471463 energy(sigma->0) = -565.66325431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- POTLOK: cpu time 0.1546: real time 0.1545 SETDIJ: cpu time 0.0553: real time 0.0553 EDDAV: cpu time 100.6470: real time 100.6972 DOS: cpu time 0.0033: real time 0.0033 CHARGE: cpu time 0.6490: real time 0.6591 MIXING: cpu time 0.0627: real time 0.0627 -------------------------------------------- LOOP: cpu time 101.5724: real time 101.6327 eigenvalue-minimisations : 9608 total energy-change (2. order) : 0.2488297E+00 (-0.2630516E-01) number of electron 1526.0004759 magnetization augmentation part 278.3886165 magnetization Broyden mixing: rms(total) = 0.18074E+01 rms(broyden)= 0.18073E+01 rms(prec ) = 0.21952E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7606 2.6864 2.6864 2.4745 2.1767 1.8413 1.8413 1.5576 1.5576 1.2796 1.2009 1.2009 0.8348 0.8348 0.6658 0.6658 0.6992 0.6992 0.4561 0.4561 0.4657 0.4657 0.4741 0.4741 0.0737 0.4341 0.3833 0.3833 0.1353 0.1970 0.1970 0.1561 0.3135 0.3135 0.2810 0.2810 0.1867 0.2756 0.2697 0.2489 0.2489 0.2080 0.2080 0.2187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642583.47858043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7208.45313713 PAW double counting = 399362.75254194 -397743.43848981 entropy T*S EENTRO = -0.05556603 eigenvalues EBANDS = -27521.21710416 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -565.43369449 eV energy without entropy = -565.37812846 energy(sigma->0) = -565.41517248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- POTLOK: cpu time 0.1452: real time 0.1452 SETDIJ: cpu time 0.0509: real time 0.0509 EDDAV: cpu time 98.2036: real time 98.2587 DOS: cpu time 0.0029: real time 0.0029 CHARGE: cpu time 0.6879: real time 0.7195 MIXING: cpu time 0.0515: real time 0.0515 -------------------------------------------- LOOP: cpu time 99.1426: real time 99.2292 eigenvalue-minimisations : 9144 total energy-change (2. order) : 0.1160935E+01 (-0.2187634E-01) number of electron 1526.0004750 magnetization augmentation part 278.8942875 magnetization Broyden mixing: rms(total) = 0.15737E+01 rms(broyden)= 0.15737E+01 rms(prec ) = 0.17920E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7765 2.6761 2.6761 2.4770 2.3057 1.9756 1.9756 1.6564 1.6564 1.1918 1.1918 1.2355 0.9644 0.9644 0.6981 0.6981 0.7152 0.7152 0.5561 0.5561 0.4671 0.4671 0.4886 0.4886 0.0832 0.4222 0.3800 0.3800 0.3724 0.3724 0.1363 0.1846 0.1846 0.1561 0.3010 0.3010 0.1849 0.2809 0.2457 0.2457 0.2576 0.2439 0.2188 0.2079 0.2079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642526.51519236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7209.08862603 PAW double counting = 399984.53087003 -398363.97591697 entropy T*S EENTRO = -0.15582470 eigenvalues EBANDS = -27578.79568830 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -564.27275942 eV energy without entropy = -564.11693472 energy(sigma->0) = -564.22081785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- POTLOK: cpu time 0.1490: real time 0.1490 SETDIJ: cpu time 0.0532: real time 0.0532 EDDAV: cpu time 99.3271: real time 99.3775 DOS: cpu time 0.0029: real time 0.0029 CHARGE: cpu time 0.5026: real time 0.5129 MIXING: cpu time 0.0567: real time 0.0567 -------------------------------------------- LOOP: cpu time 100.0920: real time 100.1527 eigenvalue-minimisations : 9288 total energy-change (2. order) : 0.1433740E+00 (-0.7199181E-01) number of electron 1526.0004761 magnetization augmentation part 279.1704074 magnetization Broyden mixing: rms(total) = 0.10980E+01 rms(broyden)= 0.10979E+01 rms(prec ) = 0.14348E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7630 2.6276 2.3909 2.2833 2.2833 2.0571 1.7968 1.4802 1.4802 1.1965 1.1965 0.8049 0.8049 0.6433 0.6433 0.6672 0.6672 0.6315 0.5414 0.5414 0.5249 0.3951 0.3951 0.3487 0.3487 0.3470 0.3470 0.1244 0.3032 0.3032 0.1564 0.1723 0.1961 0.1961 0.2565 0.2565 0.2018 0.2480 0.2335 0.2124 0.2168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642484.98935049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7209.78451362 PAW double counting = 403058.31172617 -401434.81405126 entropy T*S EENTRO = -0.15087462 eigenvalues EBANDS = -27623.82171565 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -564.12938538 eV energy without entropy = -563.97851075 energy(sigma->0) = -564.07909384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- POTLOK: cpu time 0.1683: real time 0.1684 SETDIJ: cpu time 0.0617: real time 0.0616 EDDAV: cpu time 97.6696: real time 97.7228 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 0.5374: real time 0.5471 MIXING: cpu time 0.0499: real time 0.0499 -------------------------------------------- LOOP: cpu time 98.4927: real time 98.5555 eigenvalue-minimisations : 9088 total energy-change (2. order) :-0.3604813E-01 (-0.2993211E+00) number of electron 1526.0004728 magnetization augmentation part 279.2551146 magnetization Broyden mixing: rms(total) = 0.58160E+00 rms(broyden)= 0.58087E+00 rms(prec ) = 0.75515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7647 2.6656 2.3501 2.3501 2.3370 2.0792 1.7789 1.4338 1.4338 1.2161 1.2161 0.7801 0.7801 0.9172 0.7942 0.7942 0.6461 0.6461 0.5426 0.5426 0.4468 0.4018 0.4018 0.1258 0.3590 0.3590 0.1562 0.1562 0.1586 0.3223 0.3223 0.3368 0.3368 0.3063 0.2070 0.2070 0.2203 0.2459 0.2459 0.2534 0.2392 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642425.07856551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7212.46306944 PAW double counting = 403968.05221176 -402342.47377933 entropy T*S EENTRO = -0.05914834 eigenvalues EBANDS = -27688.61958839 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -564.16543351 eV energy without entropy = -564.10628517 energy(sigma->0) = -564.14571739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- POTLOK: cpu time 0.1921: real time 0.1920 SETDIJ: cpu time 0.0640: real time 0.0640 EDDAV: cpu time 97.7541: real time 97.8105 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.5370: real time 0.5436 MIXING: cpu time 0.0524: real time 0.0524 -------------------------------------------- LOOP: cpu time 98.6056: real time 98.6683 eigenvalue-minimisations : 9072 total energy-change (2. order) : 0.2211486E+00 (-0.2288072E-01) number of electron 1526.0004714 magnetization augmentation part 279.0546349 magnetization Broyden mixing: rms(total) = 0.49582E+00 rms(broyden)= 0.49575E+00 rms(prec ) = 0.60764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7635 2.6802 2.3710 2.3710 2.3438 1.9578 1.9578 1.4365 1.4365 1.1966 1.1966 0.8860 0.8860 0.8174 0.7843 0.7843 0.6977 0.6977 0.5552 0.5552 0.4111 0.4111 0.4625 0.3783 0.3783 0.3400 0.3400 0.1274 0.3477 0.3477 0.1557 0.1557 0.1644 0.3032 0.2807 0.2604 0.2604 0.2534 0.2337 0.2054 0.2054 0.2155 0.2155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642464.76868824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7212.79057161 PAW double counting = 404099.86825819 -402473.44059523 entropy T*S EENTRO = -0.03726878 eigenvalues EBANDS = -27649.90692935 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -563.94428495 eV energy without entropy = -563.90701617 energy(sigma->0) = -563.93186202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- POTLOK: cpu time 0.3455: real time 0.3455 SETDIJ: cpu time 0.0477: real time 0.0477 EDDAV: cpu time 98.7368: real time 98.7877 DOS: cpu time 0.0038: real time 0.0038 CHARGE: cpu time 0.6246: real time 0.6329 MIXING: cpu time 0.0509: real time 0.0509 -------------------------------------------- LOOP: cpu time 99.8097: real time 99.8689 eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.1919688E+00 (-0.1120371E-01) number of electron 1526.0004721 magnetization augmentation part 278.9639407 magnetization Broyden mixing: rms(total) = 0.45563E+00 rms(broyden)= 0.45560E+00 rms(prec ) = 0.54203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7678 2.6823 2.3764 2.3764 2.3438 1.9880 1.9880 1.4306 1.4306 1.0743 1.0743 1.2080 1.2080 0.7717 0.7717 0.7768 0.7768 0.6023 0.6023 0.6296 0.4714 0.4714 0.4682 0.4057 0.4057 0.3529 0.3529 0.3471 0.3471 0.1326 0.1580 0.1580 0.1599 0.3057 0.2836 0.2623 0.2623 0.2535 0.2011 0.2058 0.2139 0.2139 0.2310 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642489.24614918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7212.75070994 PAW double counting = 404069.16233056 -402442.56430071 entropy T*S EENTRO = -0.02940564 eigenvalues EBANDS = -27625.37586795 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -563.75231612 eV energy without entropy = -563.72291048 energy(sigma->0) = -563.74251424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- POTLOK: cpu time 0.1496: real time 0.1495 SETDIJ: cpu time 0.0514: real time 0.0514 EDDAV: cpu time 99.3554: real time 99.4046 DOS: cpu time 0.0030: real time 0.0030 CHARGE: cpu time 0.5317: real time 0.5412 MIXING: cpu time 0.0661: real time 0.0661 -------------------------------------------- LOOP: cpu time 100.1577: real time 100.2162 eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1631387E+00 (-0.1643938E-01) number of electron 1526.0004721 magnetization augmentation part 278.7193827 magnetization Broyden mixing: rms(total) = 0.34112E+00 rms(broyden)= 0.34107E+00 rms(prec ) = 0.37025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7718 2.6817 2.3693 2.3693 2.3447 1.9558 1.9558 1.4531 1.4531 1.5837 1.1862 1.1862 1.0360 1.0360 0.7289 0.7289 0.7254 0.7254 0.6005 0.6005 0.4839 0.4839 0.4510 0.4020 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real time 0.2573 SETDIJ: cpu time 0.0590: real time 0.0590 EDDAV: cpu time 86.1824: real time 86.2348 DOS: cpu time 0.0030: real time 0.0030 -------------------------------------------- LOOP: cpu time 86.5023: real time 86.5547 eigenvalue-minimisations : 9272 total energy-change (2. order) : 0.1187620E-01 (-0.1840601E-01) number of electron 1526.0004721 magnetization augmentation part 278.7193827 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 449125.07835632 -Hartree energ DENC = -642524.44708293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7212.50536268 PAW double counting = 404017.50722002 -402391.66471453 entropy T*S EENTRO = -0.12300386 eigenvalues EBANDS = -27588.90544950 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -563.57730126 eV energy without entropy = 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the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- CHARGE: cpu time 0.4260: real time 0.4384 FORLOC: cpu time 0.1856: real time 0.1856 FORNL : cpu time 6.9755: real time 6.9896 STRESS: cpu time 20.8265: real time 20.8420 FORCOR: cpu time 0.3529: real time 0.3527 FORHAR: cpu time 0.1925: real time 0.1925 MIXING: cpu time 0.0616: real time 0.0616 OFIELD: cpu time 0.0001: real time 0.0001 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 8581.08345 8581.08345 8581.08345 Ewald 548124.60744549948.01311************ -150.31099 535.57772 -502.99726 Hartree604970.55698606186.19148************ -188.38567 739.84234 -622.98425 E(xc) -7415.38973 -7414.47694 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-0.124607 7.04030 7.05459 5.77318 0.013657 -0.034431 0.905782 8.45616 8.25758 22.47875 -1.501175 30.884407 5.416032 7.04030 7.05459 15.16994 0.036954 0.040760 0.227198 8.60641 8.62070 13.60383 0.048582 0.006831 -0.054309 7.04030 7.05459 12.03772 -0.018053 -0.000691 0.140701 8.60641 8.62070 16.73605 0.081870 0.046102 -0.160899 5.30902 4.95424 22.03452 -1020.090354 -883.762491 108.947067 8.60641 8.62070 7.33938 0.029729 0.000103 -1.338082 7.04030 7.05459 8.90551 -0.022344 -0.026194 -0.043191 8.60641 8.62070 19.86826 -0.471687 -0.012097 -0.315809 7.04030 7.05459 18.30216 0.630712 0.601244 -0.132519 8.60641 8.62070 10.47161 -0.007810 0.029254 -0.115891 4.45814 6.54602 28.78456 0.220741 -0.227307 -0.493054 ----------------------------------------------------------------------------------- total drift: 0.173468 -0.100382 0.427591 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -563.5773012596 eV energy without entropy= -563.4542974006 energy(sigma->0) = -563.53629997 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.2760: real time 0.2759 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 7680.7460: real time 7684.9026 4ORBIT: cpu time 0.0000: real time 0.0000 volume of typ 1: 39.1 % volume of typ 2: 0.5 % total charge # of ion s p d tot ------------------------------------------ 1 2.142 5.871 3.385 11.398 2 2.151 5.920 3.954 12.025 3 2.174 5.996 3.351 11.521 4 2.174 5.996 3.355 11.525 5 2.174 5.998 3.334 11.506 6 2.173 5.994 3.359 11.526 7 2.176 6.010 4.289 12.476 8 2.173 5.988 3.340 11.500 9 2.172 5.994 3.363 11.530 10 2.151 5.929 3.365 11.446 11 2.171 5.985 3.392 11.549 12 2.173 5.996 3.357 11.526 13 2.143 5.871 3.396 11.409 14 2.110 5.815 3.352 11.277 15 2.173 5.996 3.352 11.521 16 2.174 5.996 3.352 11.523 17 2.174 5.997 3.340 11.510 18 2.174 5.993 3.354 11.521 19 2.260 6.212 4.968 13.440 20 2.173 5.988 3.336 11.497 21 2.172 5.994 3.367 11.532 22 2.146 5.910 3.292 11.348 23 2.174 5.981 3.387 11.542 24 2.173 5.997 3.356 11.525 25 2.142 5.871 3.397 11.411 26 2.143 5.872 3.768 11.783 27 2.173 5.995 3.355 11.524 28 2.174 5.997 3.354 11.525 29 2.174 5.997 3.337 11.508 30 2.172 5.994 3.365 11.531 31 2.256 6.283 5.209 13.748 32 2.173 5.987 3.337 11.498 33 2.172 5.994 3.365 11.531 34 2.136 5.885 3.347 11.369 35 2.176 5.983 3.370 11.529 36 2.173 5.997 3.355 11.525 37 2.142 5.871 3.385 11.398 38 2.350 6.471 5.728 14.549 39 2.173 5.996 3.356 11.524 40 2.174 5.996 3.357 11.527 41 2.174 5.997 3.338 11.509 42 2.174 5.992 3.361 11.527 43 2.261 6.270 5.126 13.657 44 2.173 5.987 3.338 11.499 45 2.172 5.994 3.366 11.532 46 2.163 5.935 3.503 11.600 47 2.175 5.983 3.372 11.531 48 2.173 5.996 3.358 11.526 49 2.142 5.872 3.376 11.391 50 2.470 6.766 6.217 15.453 51 2.173 5.996 3.354 11.523 52 2.173 5.997 3.357 11.527 53 2.174 5.997 3.339 11.510 54 2.177 5.996 3.359 11.531 55 2.686 6.788 6.953 16.427 56 2.173 5.987 3.336 11.497 57 2.172 5.995 3.363 11.530 58 2.325 6.323 5.064 13.712 59 2.172 5.980 3.398 11.550 60 2.173 5.996 3.357 11.526 61 2.142 5.873 3.390 11.405 62 2.114 5.823 3.376 11.313 63 2.174 5.996 3.351 11.521 64 2.174 5.996 3.355 11.525 65 2.174 5.997 3.336 11.508 66 2.174 5.992 3.354 11.520 67 2.148 5.880 4.119 12.147 68 2.173 5.988 3.338 11.499 69 2.172 5.995 3.363 11.530 70 2.146 5.908 3.324 11.378 71 2.174 5.981 3.385 11.540 72 2.173 5.997 3.356 11.525 73 2.142 5.871 3.383 11.396 74 2.273 6.234 5.441 13.949 75 2.173 5.996 3.352 11.521 76 2.173 5.996 3.355 11.525 77 2.174 5.997 3.340 11.510 78 2.177 5.994 3.361 11.532 79 2.266 6.223 4.985 13.473 80 2.173 5.987 3.342 11.502 81 2.172 5.994 3.366 11.532 82 2.175 6.048 4.103 12.326 83 2.175 5.981 3.388 11.543 84 2.173 5.996 3.357 11.526 85 2.142 5.871 3.374 11.388 86 2.340 6.439 5.681 14.459 87 2.174 5.996 3.351 11.521 88 2.174 5.996 3.355 11.525 89 2.174 5.997 3.340 11.511 90 2.173 5.992 3.360 11.525 91 2.379 6.449 5.747 14.575 92 2.173 5.987 3.337 11.498 93 2.172 5.995 3.363 11.530 94 2.155 5.929 3.459 11.544 95 2.169 5.985 3.426 11.580 96 2.173 5.996 3.357 11.526 97 2.142 5.872 3.379 11.393 98 2.167 5.962 4.117 12.247 99 2.173 5.996 3.354 11.523 100 2.174 5.996 3.360 11.530 101 2.174 5.997 3.339 11.510 102 2.173 5.994 3.360 11.527 103 2.709 6.853 7.044 16.606 104 2.173 5.987 3.339 11.499 105 2.172 5.995 3.365 11.531 106 2.154 5.930 3.396 11.480 107 2.172 5.981 3.387 11.540 108 2.173 5.996 3.357 11.526 109 1.196 0.796 9.851 11.844 -------------------------------------------------- tot 237.76 651.19 404.94 1293.89 total amount of memory used by VASP MPI-rank0 435989. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 22836. 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): 7885.609 User time (sec): 6711.123 System time (sec): 1174.486 Elapsed time (sec): 7908.635 Maximum memory used (kb): 906324. Average memory used (kb): 0. Minor page faults: 1116327 Major page faults: 0 Voluntary context switches: 101173