vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from svn 13539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2021.09.27 16:14:32 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- 67 2.58 104 2.71 80 2.71 32 2.71 8 2.71 2 0.379 0.255 0.672- 10 1.33 59 1.88 47 1.95 46 1.98 14 2.72 6 2.88 86 2.93 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 2 2.88 7 0.412 0.744 0.692- 71 1.63 22 2.15 58 2.20 34 2.23 70 2.28 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 1.33 14 2.27 47 2.71 11 2.71 59 2.71 23 2.71 11 0.083 0.084 0.636- 50 1.56 106 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 91 2.75 14 0.301 0.402 0.749- 10 2.27 22 2.47 2 2.72 38 2.97 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 0.976 0.206 0.978- 79 0.39 43 2.06 31 2.31 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- 7 2.15 38 2.38 14 2.47 59 2.71 23 2.71 71 2.71 35 2.71 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 38 2.95 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 67 2.73 26 0.637 0.765 0.020- 109 2.08 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 0.820 0.368 0.946- 43 0.37 74 1.18 19 2.31 79 2.46 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- 7 2.23 47 2.71 11 2.71 71 2.71 35 2.71 35 0.083 0.751 0.636- 98 2.01 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 0.027 0.545 0.727- 94 1.55 22 2.38 23 2.95 14 2.97 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 0.816 0.334 0.952- 31 0.37 74 1.45 19 2.06 79 2.18 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- 86 1.53 2 1.98 47 2.71 59 2.71 83 2.71 95 2.71 47 0.416 0.084 0.636- 2 1.95 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 0.949 0.057 0.667- 106 1.51 11 1.56 82 1.96 83 2.10 102 2.81 98 3.01 78 3.08 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 0.073 0.746 0.879- 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- 7 2.20 59 2.71 71 2.71 95 2.71 107 2.71 59 0.416 0.417 0.636- 2 1.88 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 0.782 0.894 0.747- 106 2.08 70 2.50 86 2.91 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 0.189 0.931 0.135- 1 2.58 25 2.73 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- 7 2.28 86 2.47 62 2.50 47 2.71 83 2.71 71 2.71 107 2.71 71 0.416 0.751 0.636- 7 1.63 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 91 3.12 74 0.761 0.408 0.912- 31 1.18 43 1.45 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 50 3.08 79 0.957 0.169 0.979- 19 0.39 43 2.18 31 2.46 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- 50 1.96 11 2.71 23 2.71 83 2.71 95 2.71 83 0.749 0.084 0.636- 50 2.10 106 2.71 70 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71 86 3.07 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- 91 1.81 92 2.71 56 2.71 80 2.71 44 2.71 86 0.612 0.148 0.730- 46 1.53 70 2.47 62 2.91 2 2.93 83 3.07 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- 98 2.64 15 2.71 87 2.71 27 2.71 99 2.71 23 2.71 35 2.71 95 2.71 107 2.71 91 0.843 0.360 0.149- 85 1.81 13 2.75 73 3.12 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- 38 1.55 98 1.89 23 2.71 95 2.71 35 2.71 107 2.71 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 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 0.876 0.748 0.654- 107 1.31 94 1.89 106 1.93 35 2.01 90 2.64 102 2.66 50 3.01 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- 98 2.66 3 2.71 75 2.71 27 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71 50 2.81 103 0.410 0.082 0.889- 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- 50 1.51 98 1.93 62 2.08 11 2.71 83 2.71 35 2.71 107 2.71 107 0.749 0.751 0.636- 98 1.31 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 0.419 0.775 0.008- 26 2.08 ----------------------------------------------------------------------------- | | | 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 0.379149540 0.255084760 0.671940600 0.082567770 0.084088660 0.526856580 0.249234440 0.250755330 0.472465160 0.082567770 0.084088660 0.418073750 0.249234440 0.250755330 0.581247990 0.411877700 0.744386660 0.692308200 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 0.300594180 0.401625750 0.749443980 0.082567770 0.417422000 0.526856580 0.249234440 0.584088660 0.472465160 0.082567770 0.417422000 0.418073750 0.249234440 0.584088660 0.581247990 0.976174390 0.205813010 0.978027620 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 0.637243320 0.765316000 0.020421190 0.082567770 0.750755330 0.526856580 0.249234440 0.917422000 0.472465160 0.082567770 0.750755330 0.418073750 0.249234440 0.917422000 0.581247990 0.819585210 0.367890610 0.945969820 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 0.026966070 0.544564570 0.727471730 0.415901110 0.084088660 0.526856580 0.582567770 0.250755330 0.472465160 0.415901110 0.084088660 0.418073750 0.582567770 0.250755330 0.581247990 0.816039490 0.334058980 0.952346250 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 0.949193190 0.057335770 0.666927690 0.415901110 0.417422000 0.526856580 0.582567770 0.584088660 0.472465160 0.415901110 0.417422000 0.418073750 0.582567770 0.584088660 0.581247990 0.072717310 0.746146060 0.878658660 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 0.782157400 0.894252710 0.747164130 0.415901110 0.750755330 0.526856580 0.582567770 0.917422000 0.472465160 0.415901110 0.750755330 0.418073750 0.582567770 0.917422000 0.581247990 0.189068380 0.930917630 0.134549090 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 0.761108490 0.408212940 0.912117810 0.749234440 0.084088660 0.526856580 0.915901110 0.250755330 0.472465160 0.749234440 0.084088660 0.418073750 0.915901110 0.250755330 0.581247990 0.956579660 0.169393670 0.979246670 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 0.611972150 0.147865200 0.730048180 0.749234440 0.417422000 0.526856580 0.915901110 0.584088660 0.472465160 0.749234440 0.417422000 0.418073750 0.915901110 0.584088660 0.581247990 0.843264740 0.360122650 0.148868380 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 0.876135320 0.748239410 0.654378830 0.749234440 0.750755330 0.526856580 0.915901110 0.917422000 0.472465160 0.749234440 0.750755330 0.418073750 0.915901110 0.917422000 0.581247990 0.409535820 0.082028820 0.889266870 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 0.419228610 0.775222760 0.007517090 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 0.37914954 0.25508476 0.67194060 0.08256777 0.08408866 0.52685658 0.24923444 0.25075533 0.47246516 0.08256777 0.08408866 0.41807375 0.24923444 0.25075533 0.58124799 0.41187770 0.74438666 0.69230820 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 0.30059418 0.40162575 0.74944398 0.08256777 0.41742200 0.52685658 0.24923444 0.58408866 0.47246516 0.08256777 0.41742200 0.41807375 0.24923444 0.58408866 0.58124799 0.97617439 0.20581301 0.97802762 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 0.63724332 0.76531600 0.02042119 0.08256777 0.75075533 0.52685658 0.24923444 0.91742200 0.47246516 0.08256777 0.75075533 0.41807375 0.24923444 0.91742200 0.58124799 0.81958521 0.36789061 0.94596982 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 0.02696607 0.54456457 0.72747173 0.41590111 0.08408866 0.52685658 0.58256777 0.25075533 0.47246516 0.41590111 0.08408866 0.41807375 0.58256777 0.25075533 0.58124799 0.81603949 0.33405898 0.95234625 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 0.94919319 0.05733577 0.66692769 0.41590111 0.41742200 0.52685658 0.58256777 0.58408866 0.47246516 0.41590111 0.41742200 0.41807375 0.58256777 0.58408866 0.58124799 0.07271731 0.74614606 0.87865866 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 0.78215740 0.89425271 0.74716413 0.41590111 0.75075533 0.52685658 0.58256777 0.91742200 0.47246516 0.41590111 0.75075533 0.41807375 0.58256777 0.91742200 0.58124799 0.18906838 0.93091763 0.13454909 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 0.76110849 0.40821294 0.91211781 0.74923444 0.08408866 0.52685658 0.91590111 0.25075533 0.47246516 0.74923444 0.08408866 0.41807375 0.91590111 0.25075533 0.58124799 0.95657966 0.16939367 0.97924667 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 0.61197215 0.14786520 0.73004818 0.74923444 0.41742200 0.52685658 0.91590111 0.58408866 0.47246516 0.74923444 0.41742200 0.41807375 0.91590111 0.58408866 0.58124799 0.84326474 0.36012265 0.14886838 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 0.87613532 0.74823941 0.65437883 0.74923444 0.75075533 0.52685658 0.91590111 0.91742200 0.47246516 0.74923444 0.75075533 0.41807375 0.91590111 0.91742200 0.58124799 0.40953582 0.08202882 0.88926687 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 0.41922861 0.77522276 0.00751709 position of ions in cartesian coordinates (Angst): 0.77586126 0.79015255 5.77318132 3.56273932 2.39694476 19.34738728 0.77586126 0.79015255 15.16993956 2.34197129 2.35626258 13.60383109 0.77586126 0.79015255 12.03772291 2.34197129 2.35626258 16.73604775 3.87027471 6.99474835 19.93383770 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 2.82458131 3.77394062 21.57896535 0.77586126 3.92237261 15.16993956 2.34197129 5.48848255 13.60383109 0.77586126 3.92237261 12.03772291 2.34197129 5.48848255 16.73604775 9.17277884 1.93395488 28.16064267 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 5.98795882 7.19141424 0.58799345 0.77586126 7.05459258 15.16993956 2.34197129 8.62070261 13.60383109 0.77586126 7.05459258 12.03772291 2.34197129 8.62070261 16.73604775 7.70136356 3.45694298 27.23759282 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 0.25339099 5.11708811 20.94631176 3.90808132 0.79015255 15.16993956 5.47419126 2.35626258 13.60383109 3.90808132 0.79015255 12.03772291 5.47419126 2.35626258 16.73604775 7.66804563 3.13903866 27.42119128 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 8.91924568 0.53876474 19.20304906 3.90808132 3.92237261 15.16993956 5.47419126 5.48848255 13.60383109 3.90808132 3.92237261 12.03772291 5.47419126 5.48848255 16.73604775 0.68329984 7.01128084 25.29948239 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 7.34966715 8.40298867 21.51332094 3.90808132 7.05459258 15.16993956 5.47419126 8.62070261 13.60383109 3.90808132 7.05459258 12.03772291 5.47419126 8.62070261 16.73604775 1.77661128 8.74751646 3.87411231 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 7.15187770 3.83583820 26.26288174 7.04030129 0.79015255 15.16993956 8.60641132 2.35626258 13.60383109 7.04030129 0.79015255 12.03772291 8.60641132 2.35626258 16.73604775 8.98865383 1.59173472 28.19574314 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 5.75049422 1.38943901 21.02049626 7.04030129 3.92237261 15.16993956 8.60641132 5.48848255 13.60383109 7.04030129 3.92237261 12.03772291 8.60641132 5.48848255 16.73604775 7.92387205 3.38395010 4.28641193 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 8.23274572 7.03095133 18.84172597 7.04030129 7.05459258 15.16993956 8.60641132 8.62070261 13.60383109 7.04030129 7.05459258 12.03772291 8.60641132 8.62070261 16.73604775 3.84826886 0.77079693 25.60492777 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 3.93934871 7.28450470 0.21644183 -------------------------------------------------------------------------------------------------------- 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 435991. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 22838. kBytes fftplans : 10400. kBytes grid : 22187. kBytes one-center: 1695. kBytes wavefun : 348871. kBytes INWAV: cpu time 0.0001: real time 0.0001 Broyden mixing: mesh for mixing (old mesh) NGX = 23 NGY = 23 NGZ = 73 (NGX = 72 NGY = 72 NGZ =224) gives a total of 38617 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1526.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1202 Maximum index for augmentation-charges 631 (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 0.0304: real time 0.0303 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.6061: real time 0.6059 SETDIJ: cpu time 0.1059: real time 0.1059 EDDAV: cpu time 144.9855: real time 145.0618 DOS: cpu time 0.0056: real time 0.0056 -------------------------------------------- LOOP: cpu time 145.7061: real time 145.7821 eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.2147410E+05 (-0.7249004E+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 = 417771.88374502 -Hartree energ DENC = -602381.05043374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7347.50310576 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = 0.01866031 eigenvalues EBANDS = -14809.79300047 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 21474.10278055 eV energy without entropy = 21474.08412024 energy(sigma->0) = 21474.09656045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 108.7752: real time 108.8507 DOS: cpu time 0.0044: real time 0.0044 -------------------------------------------- LOOP: cpu time 108.7801: real time 108.8556 eigenvalue-minimisations : 7976 total energy-change (2. order) :-0.1391519E+05 (-0.1338572E+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 = 417771.88374502 -Hartree energ DENC = -602381.05043374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7347.50310576 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = 0.01218345 eigenvalues EBANDS = -28724.97430979 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 7558.91499437 eV energy without entropy = 7558.90281091 energy(sigma->0) = 7558.91093321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 118.1360: real time 118.1929 DOS: cpu time 0.0030: real time 0.0030 -------------------------------------------- LOOP: cpu time 118.1394: real time 118.1963 eigenvalue-minimisations : 10144 total energy-change (2. order) :-0.7556546E+03 (-0.7146431E+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 = 417771.88374502 -Hartree energ DENC = -602381.05043374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7347.50310576 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.01087077 eigenvalues EBANDS = -29480.60589888 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6803.26035105 eV energy without entropy = 6803.27122182 energy(sigma->0) = 6803.26397464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 111.9460: real time 111.9977 DOS: cpu time 0.0039: real time 0.0039 -------------------------------------------- LOOP: cpu time 111.9502: real time 112.0019 eigenvalue-minimisations : 9520 total energy-change (2. order) :-0.4072413E+02 (-0.3795174E+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 = 417771.88374502 -Hartree energ DENC = -602381.05043374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7347.50310576 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.07154999 eigenvalues EBANDS = -29521.26934960 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6762.53622112 eV energy without entropy = 6762.60777111 energy(sigma->0) = 6762.56007111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 131.3751: real time 131.4425 DOS: cpu time 0.0049: real time 0.0049 CHARGE: cpu time 0.6579: real time 0.6651 MIXING: cpu time 0.0097: real time 0.0097 -------------------------------------------- LOOP: cpu time 132.0481: real time 132.1226 eigenvalue-minimisations : 10440 total energy-change (2. order) :-0.2548316E+01 (-0.2492817E+01) number of electron 1526.0005016 magnetization augmentation part 279.2940472 magnetization Broyden mixing: rms(total) = 0.16876E+03 rms(broyden)= 0.16875E+03 rms(prec ) = 0.16886E+03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -602381.05043374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7347.50310576 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.08056177 eigenvalues EBANDS = -29523.80865418 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6759.98790475 eV energy without entropy = 6760.06846653 energy(sigma->0) = 6760.01475868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.2236: real time 0.2235 SETDIJ: cpu time 0.0959: real time 0.0959 EDDAV: cpu time 137.9527: real time 138.0170 DOS: cpu time 0.0064: real time 0.0064 CHARGE: cpu time 0.6569: real time 0.6633 MIXING: cpu time 0.0166: real time 0.0166 -------------------------------------------- LOOP: cpu time 138.9526: real time 139.0232 eigenvalue-minimisations : 10796 total energy-change (2. order) :-0.2442345E+04 (-0.1675433E+04) number of electron 1526.0007198 magnetization augmentation part 278.4083369 magnetization Broyden mixing: rms(total) = 0.96650E+02 rms(broyden)= 0.96648E+02 rms(prec ) = 0.10916E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8551 1.8551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -607991.35130392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7298.60247273 PAW double counting = 360784.51316657 -358955.15051558 entropy T*S EENTRO = 0.04288027 eigenvalues EBANDS = -26177.36919889 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4317.64325676 eV energy without entropy = 4317.60037648 energy(sigma->0) = 4317.62896333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.2747: real time 0.2747 SETDIJ: cpu time 0.0994: real time 0.0994 EDDAV: cpu time 146.6549: real time 146.7227 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 0.5586: real time 0.5659 MIXING: cpu time 0.0112: real time 0.0112 -------------------------------------------- LOOP: cpu time 147.6046: real time 147.6796 eigenvalue-minimisations : 11512 total energy-change (2. order) :-0.1199906E+06 (-0.1625638E+06) number of electron 1526.0007220 magnetization augmentation part 268.8225806 magnetization Broyden mixing: rms(total) = 0.30849E+03 rms(broyden)= 0.30849E+03 rms(prec ) = 0.33597E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9568 1.8365 0.0772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -558618.18155725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7282.12012605 PAW double counting = 660193.81788830 -658404.81138630 entropy T*S EENTRO = 0.01578091 eigenvalues EBANDS = -195484.31028660 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115672.99367932 eV energy without entropy = -115673.00946023 energy(sigma->0) = -115672.99893962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.2049: real time 0.2049 SETDIJ: cpu time 0.0993: real time 0.0992 EDDAV: cpu time 133.1181: real time 133.1633 DOS: cpu time 0.0025: real time 0.0025 CHARGE: cpu time 0.5140: real time 0.5203 MIXING: cpu time 0.0090: real time 0.0090 -------------------------------------------- LOOP: cpu time 133.9481: real time 133.9996 eigenvalue-minimisations : 11440 total energy-change (2. order) : 0.4045889E+05 (-0.7210785E+04) number of electron 1526.0008313 magnetization augmentation part 299.4075540 magnetization Broyden mixing: rms(total) = 0.36072E+03 rms(broyden)= 0.36072E+03 rms(prec ) = 0.38416E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6824 1.8166 0.1474 0.0833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -558834.53493649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7199.64112878 PAW double counting = 708346.96781603 -706725.37800007 entropy T*S EENTRO = 0.02180730 eigenvalues EBANDS = -154559.18206249 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -75214.10849138 eV energy without entropy = -75214.13029867 energy(sigma->0) = -75214.11576048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.1634: real time 0.1633 SETDIJ: cpu time 0.0576: real time 0.0576 EDDAV: cpu time 150.1645: real time 150.2041 DOS: cpu time 0.0027: real time 0.0027 CHARGE: cpu time 0.5332: real time 0.5396 MIXING: cpu time 0.0089: real time 0.0089 -------------------------------------------- LOOP: cpu time 150.9307: real time 150.9766 eigenvalue-minimisations : 13888 total energy-change (2. order) :-0.5590773E+04 (-0.1633772E+04) number of electron 1526.0008164 magnetization augmentation part 289.8214246 magnetization Broyden mixing: rms(total) = 0.43735E+03 rms(broyden)= 0.43735E+03 rms(prec ) = 0.45741E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5747 1.8332 0.1576 0.1539 0.1539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -555202.92822068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7187.99303611 PAW double counting = 690773.86538880 -689208.48832418 entropy T*S EENTRO = -0.03309439 eigenvalues EBANDS = -163713.64564570 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80804.88110447 eV energy without entropy = -80804.84801009 energy(sigma->0) = -80804.87007301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.1661: real time 0.1661 SETDIJ: cpu time 0.2280: real time 0.2280 EDDAV: cpu time 144.6600: real time 144.7180 DOS: cpu time 0.0037: real time 0.0037 CHARGE: cpu time 0.5169: real time 0.5227 MIXING: cpu time 0.0102: real time 0.0102 -------------------------------------------- LOOP: cpu time 145.5854: real time 145.6491 eigenvalue-minimisations : 13040 total energy-change (2. order) : 0.1026132E+05 (-0.3231121E+03) number of electron 1526.0008006 magnetization augmentation part 288.9800039 magnetization Broyden mixing: rms(total) = 0.42721E+03 rms(broyden)= 0.42721E+03 rms(prec ) = 0.44752E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6423 1.6975 0.5360 0.5360 0.2844 0.1574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -558455.69320988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7196.18177267 PAW double counting = 706846.08086854 -705247.37157588 entropy T*S EENTRO = -0.03130849 eigenvalues EBANDS = -150241.08260018 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -70543.56029767 eV energy without entropy = -70543.52898918 energy(sigma->0) = -70543.54986150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.1691: real time 0.1691 SETDIJ: cpu time 0.0650: real time 0.0649 EDDAV: cpu time 143.9332: real time 144.0078 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.5447: real time 0.5523 MIXING: cpu time 0.0105: real time 0.0105 -------------------------------------------- LOOP: cpu time 144.7272: real time 144.8094 eigenvalue-minimisations : 12416 total energy-change (2. order) : 0.7354294E+05 (-0.4421270E+05) number of electron 1526.0009579 magnetization augmentation part 363.3771234 magnetization Broyden mixing: rms(total) = 0.12590E+03 rms(broyden)= 0.12589E+03 rms(prec ) = 0.13447E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5667 1.6395 0.5773 0.5773 0.2306 0.2306 0.1447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -592894.20357635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7253.56158261 PAW double counting = 770100.22057363 -768259.67008996 entropy T*S EENTRO = -0.00005413 eigenvalues EBANDS = -42558.88633543 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2999.37785593 eV energy without entropy = 2999.37791006 energy(sigma->0) = 2999.37787397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.1753: real time 0.1753 SETDIJ: cpu time 0.0719: real time 0.0719 EDDAV: cpu time 122.6167: real time 122.7010 DOS: cpu time 0.0033: real time 0.0033 CHARGE: cpu time 0.6722: real time 0.6794 MIXING: cpu time 0.0101: real time 0.0101 -------------------------------------------- LOOP: cpu time 123.5500: real time 123.6414 eigenvalue-minimisations : 10372 total energy-change (2. order) :-0.1114702E+04 (-0.6342314E+04) number of electron 1526.0007790 magnetization augmentation part 308.2718191 magnetization Broyden mixing: rms(total) = 0.12288E+03 rms(broyden)= 0.12288E+03 rms(prec ) = 0.12943E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6101 2.1853 0.5641 0.5641 0.2718 0.2718 0.2587 0.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -601535.49711968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7263.62382894 PAW double counting = 775327.91078244 -773468.64627190 entropy T*S EENTRO = 0.00940656 eigenvalues EBANDS = -35061.08086395 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1884.67551797 eV energy without entropy = 1884.66611142 energy(sigma->0) = 1884.67238245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.1821: real time 0.1821 SETDIJ: cpu time 0.2246: real time 0.2245 EDDAV: cpu time 113.4286: real time 113.4678 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.5577: real time 0.5662 MIXING: cpu time 0.0123: real time 0.0123 -------------------------------------------- LOOP: cpu time 114.4099: real time 114.4576 eigenvalue-minimisations : 9404 total energy-change (2. order) :-0.3254780E+04 (-0.1210071E+04) number of electron 1526.0008026 magnetization augmentation part 313.1743811 magnetization Broyden mixing: rms(total) = 0.17818E+03 rms(broyden)= 0.17818E+03 rms(prec ) = 0.18593E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6059 2.5164 0.5526 0.5526 0.2929 0.2929 0.2875 0.1549 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -601065.83112628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7250.94847359 PAW double counting = 1046174.75255014 -1044307.21036400 entropy T*S EENTRO = 0.00261821 eigenvalues EBANDS = -38781.12237221 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1370.10446499 eV energy without entropy = -1370.10708320 energy(sigma->0) = -1370.10533773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.3118: real time 0.3119 SETDIJ: cpu time 0.0698: real time 0.0698 EDDAV: cpu time 116.5416: real time 116.5926 DOS: cpu time 0.0030: real time 0.0030 CHARGE: cpu time 0.7458: real time 0.7538 MIXING: cpu time 0.0466: real time 0.0466 -------------------------------------------- LOOP: cpu time 117.7191: real time 117.7782 eigenvalue-minimisations : 9768 total energy-change (2. order) : 0.1601043E+04 (-0.1684752E+03) number of electron 1526.0008050 magnetization augmentation part 304.5127426 magnetization Broyden mixing: rms(total) = 0.18434E+03 rms(broyden)= 0.18434E+03 rms(prec ) = 0.18850E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6401 2.8325 0.5250 0.5250 0.4387 0.4387 0.3115 0.3115 0.2230 0.1552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -599127.92721718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7236.10869397 PAW double counting = 1247049.32893936 -1245219.31548465 entropy T*S EENTRO = 0.07937660 eigenvalues EBANDS = -39065.69110430 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.93895936 eV energy without entropy = 230.85958276 energy(sigma->0) = 230.91250049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.3055: real time 0.3054 SETDIJ: cpu time 0.0551: real time 0.0551 EDDAV: cpu time 110.0512: real time 110.0901 DOS: cpu time 0.0045: real time 0.0045 CHARGE: cpu time 0.5604: real time 0.5655 MIXING: cpu time 0.0129: real time 0.0129 -------------------------------------------- LOOP: cpu time 110.9906: real time 111.0344 eigenvalue-minimisations : 8960 total energy-change (2. order) :-0.1145734E+04 (-0.5718978E+03) number of electron 1526.0008381 magnetization augmentation part 320.3795429 magnetization Broyden mixing: rms(total) = 0.13289E+03 rms(broyden)= 0.13289E+03 rms(prec ) = 0.14496E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5990 2.4841 0.5820 0.5820 0.5594 0.5594 0.3229 0.3229 0.2637 0.1566 0.1566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -594009.97561065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7214.59505468 PAW double counting = 1414406.02783727 -1412617.47105852 entropy T*S EENTRO = -0.04389197 eigenvalues EBANDS = -45266.28344012 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -914.79535374 eV energy without entropy = -914.75146176 energy(sigma->0) = -914.78072308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.1644: real time 0.1644 SETDIJ: cpu time 0.0678: real time 0.0677 EDDAV: cpu time 108.0574: real time 108.1032 DOS: cpu time 0.0063: real time 0.0063 CHARGE: cpu time 0.5509: real time 0.5569 MIXING: cpu time 0.0125: real time 0.0125 -------------------------------------------- LOOP: cpu time 108.8597: real time 108.9114 eigenvalue-minimisations : 8848 total energy-change (2. order) : 0.3815635E+04 (-0.1002219E+03) number of electron 1526.0008493 magnetization augmentation part 325.7070003 magnetization Broyden mixing: rms(total) = 0.10712E+03 rms(broyden)= 0.10712E+03 rms(prec ) = 0.11564E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5967 2.5408 0.6297 0.6297 0.5648 0.5648 0.3695 0.3695 0.2717 0.2717 0.1958 0.1556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -593305.21010553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7198.99436234 PAW double counting = 1329129.05568208 -1327370.82978038 entropy T*S EENTRO = -0.03148745 eigenvalues EBANDS = -42109.49522849 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2900.83919813 eV energy without entropy = 2900.87068557 energy(sigma->0) = 2900.84969394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.1542: real time 0.1542 SETDIJ: cpu time 0.0518: real time 0.0518 EDDAV: cpu time 104.3732: real time 104.4368 DOS: cpu time 0.0047: real time 0.0047 CHARGE: cpu time 0.5608: real time 0.5697 MIXING: cpu time 0.0136: real time 0.0136 -------------------------------------------- LOOP: cpu time 105.1589: real time 105.2312 eigenvalue-minimisations : 8512 total energy-change (2. order) : 0.1072957E+04 (-0.5430722E+02) number of electron 1526.0008295 magnetization augmentation part 318.3377239 magnetization Broyden mixing: rms(total) = 0.11674E+03 rms(broyden)= 0.11674E+03 rms(prec ) = 0.12433E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5930 2.6134 0.6847 0.6847 0.5433 0.5433 0.3197 0.3197 0.3549 0.3549 0.3569 0.1558 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -595909.89225308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7219.31216845 PAW double counting = 1319811.95169690 -1317981.36063353 entropy T*S EENTRO = -0.07219374 eigenvalues EBANDS = -38524.49867930 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3973.79586126 eV energy without entropy = 3973.86805500 energy(sigma->0) = 3973.81992584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.1524: real time 0.1524 SETDIJ: cpu time 0.0524: real time 0.0524 EDDAV: cpu time 106.3918: real time 106.4342 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7473: real time 0.7531 MIXING: cpu time 0.0151: real time 0.0151 -------------------------------------------- LOOP: cpu time 107.3649: real time 107.4129 eigenvalue-minimisations : 8784 total energy-change (2. order) : 0.1320060E+04 (-0.2999969E+02) number of electron 1526.0008102 magnetization augmentation part 311.4847981 magnetization Broyden mixing: rms(total) = 0.11828E+03 rms(broyden)= 0.11828E+03 rms(prec ) = 0.12308E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6020 2.7184 0.7593 0.7593 0.5247 0.5247 0.5537 0.3719 0.3719 0.3001 0.3001 0.2993 0.1558 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -597512.37630582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7219.62186032 PAW double counting = 1334213.05854625 -1332371.15769897 entropy T*S EENTRO = 0.05283926 eigenvalues EBANDS = -35613.69913233 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5293.85586426 eV energy without entropy = 5293.80302501 energy(sigma->0) = 5293.83825118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.1576: real time 0.1576 SETDIJ: cpu time 0.0510: real time 0.0509 EDDAV: cpu time 119.9815: real time 120.0259 DOS: cpu time 0.0077: real time 0.0077 CHARGE: cpu time 0.8085: real time 0.8173 MIXING: cpu time 0.0252: real time 0.0252 -------------------------------------------- LOOP: cpu time 121.0320: real time 121.0852 eigenvalue-minimisations : 10048 total energy-change (2. order) :-0.2777148E+03 (-0.1319570E+03) number of electron 1526.0008801 magnetization augmentation part 310.0427634 magnetization Broyden mixing: rms(total) = 0.11222E+03 rms(broyden)= 0.11222E+03 rms(prec ) = 0.11783E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5752 2.3873 0.8647 0.8647 0.5497 0.5497 0.4451 0.4451 0.3442 0.3442 0.3166 0.3001 0.3001 0.1558 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -596411.86796425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7223.62639208 PAW double counting = 1363571.91362128 -1361727.55781704 entropy T*S EENTRO = 0.05331713 eigenvalues EBANDS = -36998.38222005 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5016.14108471 eV energy without entropy = 5016.08776758 energy(sigma->0) = 5016.12331233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.2097: real time 0.2097 SETDIJ: cpu time 0.0879: real time 0.0879 EDDAV: cpu time 124.0471: real time 124.1055 DOS: cpu time 0.0033: real time 0.0033 CHARGE: cpu time 0.5764: real time 0.5843 MIXING: cpu time 0.0175: real time 0.0175 -------------------------------------------- LOOP: cpu time 124.9426: real time 125.0088 eigenvalue-minimisations : 10424 total energy-change (2. order) : 0.5586158E+03 (-0.1164565E+04) number of electron 1526.0010643 magnetization augmentation part 297.4564200 magnetization Broyden mixing: rms(total) = 0.97017E+02 rms(broyden)= 0.97015E+02 rms(prec ) = 0.10149E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5620 2.4224 0.9290 0.9290 0.5507 0.5507 0.4623 0.4623 0.3529 0.3529 0.3017 0.3017 0.2394 0.2394 0.1559 0.1795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -596915.21278407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7219.60134486 PAW double counting = 1281533.97113292 -1279703.99999319 entropy T*S EENTRO = -0.01611594 eigenvalues EBANDS = -35917.94242031 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5574.75691984 eV energy without entropy = 5574.77303577 energy(sigma->0) = 5574.76229182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.1698: real time 0.1697 SETDIJ: cpu time 0.0632: real time 0.0632 EDDAV: cpu time 119.2959: real time 119.3493 DOS: cpu time 0.0031: real time 0.0031 CHARGE: cpu time 0.6406: real time 0.6573 MIXING: cpu time 0.0174: real time 0.0174 -------------------------------------------- LOOP: cpu time 120.1907: real time 120.2607 eigenvalue-minimisations : 10384 total energy-change (2. order) : 0.5917714E+03 (-0.3237512E+03) number of electron 1525.9970750 magnetization augmentation part 299.3842753 magnetization Broyden mixing: rms(total) = 0.73830E+02 rms(broyden)= 0.73828E+02 rms(prec ) = 0.75639E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5525 2.1666 1.1229 1.1229 0.5712 0.5712 0.4568 0.4568 0.3768 0.3768 0.3047 0.3047 0.2654 0.2654 0.1901 0.1557 0.1314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -595269.96328058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7223.38090399 PAW double counting = 1225652.76503730 -1223834.75647548 entropy T*S EENTRO = 0.00391679 eigenvalues EBANDS = -36963.25754212 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6166.52831547 eV energy without entropy = 6166.52439867 energy(sigma->0) = 6166.52700987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.1772: real time 0.1772 SETDIJ: cpu time 0.0551: real time 0.0551 EDDAV: cpu time 116.6552: real time 116.7357 DOS: cpu time 0.0028: real time 0.0028 CHARGE: cpu time 0.6378: real time 0.6450 MIXING: cpu time 0.0210: real time 0.0210 -------------------------------------------- LOOP: cpu time 117.5497: real time 117.6372 eigenvalue-minimisations : 10020 total energy-change (2. order) : 0.2039844E+03 (-0.8718205E+02) number of electron 1526.0021593 magnetization augmentation part 296.7033717 magnetization Broyden mixing: rms(total) = 0.56087E+02 rms(broyden)= 0.56085E+02 rms(prec ) = 0.57796E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5249 2.2391 1.0815 1.0815 0.5646 0.5646 0.4477 0.4477 0.3714 0.3714 0.2988 0.2988 0.2582 0.2582 0.1821 0.1560 0.1510 0.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -595667.12172023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7222.35909485 PAW double counting = 1112962.36642797 -1111159.75761138 entropy T*S EENTRO = -0.06281143 eigenvalues EBANDS = -36345.62646038 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6370.51267497 eV energy without entropy = 6370.57548640 energy(sigma->0) = 6370.53361211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 0.1712: real time 0.1712 SETDIJ: cpu time 0.0569: real time 0.0569 EDDAV: cpu time 114.4906: real time 114.5435 DOS: cpu time 0.0039: real time 0.0039 CHARGE: cpu time 0.5652: real time 0.5727 MIXING: cpu time 0.0214: real time 0.0214 -------------------------------------------- LOOP: cpu time 115.3096: real time 115.3699 eigenvalue-minimisations : 9872 total energy-change (2. order) :-0.9750377E+01 (-0.1079101E+02) number of electron 1526.0005990 magnetization augmentation part 296.4319927 magnetization Broyden mixing: rms(total) = 0.57873E+02 rms(broyden)= 0.57873E+02 rms(prec ) = 0.59413E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4988 2.2519 1.0800 1.0800 0.5623 0.5623 0.4436 0.4436 0.3686 0.3686 0.2964 0.2964 0.2652 0.2347 0.1841 0.1558 0.1409 0.1409 0.1026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -595697.71841837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.96124304 PAW double counting = 1123443.99975939 -1121650.71914054 entropy T*S EENTRO = -0.08808525 eigenvalues EBANDS = -36312.02881575 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6360.76229809 eV energy without entropy = 6360.85038335 energy(sigma->0) = 6360.79165984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 0.1915: real time 0.1914 SETDIJ: cpu time 0.0753: real time 0.0753 EDDAV: cpu time 117.1479: real time 117.1991 DOS: cpu time 0.0032: real time 0.0032 CHARGE: cpu time 0.5562: real time 0.5631 MIXING: cpu time 0.0224: real time 0.0224 -------------------------------------------- LOOP: cpu time 117.9970: real time 118.0549 eigenvalue-minimisations : 9904 total energy-change (2. order) :-0.1202520E+02 (-0.1018328E+01) number of electron 1526.0004106 magnetization augmentation part 296.8849909 magnetization Broyden mixing: rms(total) = 0.57240E+02 rms(broyden)= 0.57240E+02 rms(prec ) = 0.58887E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5162 2.2162 1.1249 1.1249 0.5765 0.5765 0.3655 0.4600 0.4600 0.3875 0.3875 0.3137 0.3137 0.2916 0.2916 0.2737 0.1865 0.1569 0.1504 0.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -595639.05076288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.20565151 PAW double counting = 1123695.41150902 -1121905.05711965 entropy T*S EENTRO = -0.00912732 eigenvalues EBANDS = -36379.11880432 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6348.73710193 eV energy without entropy = 6348.74622925 energy(sigma->0) = 6348.74014437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 0.1779: real time 0.1778 SETDIJ: cpu time 0.0565: real time 0.0565 EDDAV: cpu time 105.7990: real time 105.8595 DOS: cpu time 0.0032: real time 0.0032 CHARGE: cpu time 0.5813: real time 0.5877 MIXING: cpu time 0.0213: real time 0.0213 -------------------------------------------- LOOP: cpu time 106.6397: real time 106.7065 eigenvalue-minimisations : 8788 total energy-change (2. order) :-0.7617664E+02 (-0.3600333E+01) number of electron 1525.9997135 magnetization augmentation part 299.0991123 magnetization Broyden mixing: rms(total) = 0.57056E+02 rms(broyden)= 0.57055E+02 rms(prec ) = 0.59379E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5077 2.2384 1.1349 1.1349 0.4859 0.5790 0.5790 0.4624 0.4624 0.3933 0.3933 0.3223 0.3223 0.2921 0.2921 0.2712 0.1945 0.1945 0.1557 0.1294 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -595410.42933536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7220.64406719 PAW double counting = 1117779.50039205 -1115982.34469098 entropy T*S EENTRO = 0.01538453 eigenvalues EBANDS = -36693.18111155 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6272.56046145 eV energy without entropy = 6272.54507692 energy(sigma->0) = 6272.55533327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 0.1630: real time 0.1630 SETDIJ: cpu time 0.0506: real time 0.0506 EDDAV: cpu time 110.7708: real time 110.8602 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 0.6856: real time 0.6967 MIXING: cpu time 0.0251: real time 0.0251 -------------------------------------------- LOOP: cpu time 111.6992: real time 111.7997 eigenvalue-minimisations : 9360 total energy-change (2. order) :-0.8477164E+01 (-0.6034932E+00) number of electron 1526.0005960 magnetization augmentation part 299.1569460 magnetization Broyden mixing: rms(total) = 0.57074E+02 rms(broyden)= 0.57074E+02 rms(prec ) = 0.59454E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4837 2.2385 1.1347 1.1347 0.5790 0.5790 0.4839 0.4624 0.4624 0.3933 0.3933 0.3224 0.3224 0.2921 0.2921 0.2712 0.1947 0.1947 0.1557 0.1284 0.1190 0.0038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -595349.25823360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7220.45665238 PAW double counting = 1121349.45785282 -1119551.88253643 entropy T*S EENTRO = 0.00216487 eigenvalues EBANDS = -36763.04835809 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6264.08329752 eV energy without entropy = 6264.08113265 energy(sigma->0) = 6264.08257590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 0.1643: real time 0.1643 SETDIJ: cpu time 0.0530: real time 0.0530 EDDAV: cpu time 114.2844: real time 114.3378 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 0.5752: real time 0.5841 MIXING: cpu time 0.0234: real time 0.0234 -------------------------------------------- LOOP: cpu time 115.1042: real time 115.1664 eigenvalue-minimisations : 9536 total energy-change (2. order) :-0.3316320E+01 (-0.1376192E+00) number of electron 1526.0003529 magnetization augmentation part 299.4123476 magnetization Broyden mixing: rms(total) = 0.56756E+02 rms(broyden)= 0.56756E+02 rms(prec ) = 0.59285E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4866 2.2370 1.1254 1.1254 0.5808 0.5808 0.4161 0.4161 0.4653 0.4653 0.3983 0.3983 0.3267 0.3267 0.2940 0.2940 0.2689 0.1852 0.1852 0.1538 0.1538 0.1538 0.1538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -595372.23393253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7219.95311486 PAW double counting = 1119105.99398600 -1117310.48411187 entropy T*S EENTRO = 0.00062904 eigenvalues EBANDS = -36740.81846352 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6260.76697755 eV energy without entropy = 6260.76634851 energy(sigma->0) = 6260.76676787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 0.1671: real time 0.1671 SETDIJ: cpu time 0.0527: real time 0.0527 EDDAV: cpu time 104.9954: real time 105.0675 DOS: cpu time 0.0033: real time 0.0033 CHARGE: cpu time 0.5882: real time 0.5964 MIXING: cpu time 0.0281: real time 0.0282 -------------------------------------------- LOOP: cpu time 105.8354: real time 105.9157 eigenvalue-minimisations : 8840 total energy-change (2. order) : 0.8505157E+01 (-0.1612057E-01) number of electron 1526.0008719 magnetization augmentation part 299.3115712 magnetization Broyden mixing: rms(total) = 0.56579E+02 rms(broyden)= 0.56579E+02 rms(prec ) = 0.59069E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5444 2.2107 1.1219 1.1219 1.0037 1.0037 0.6023 0.6023 0.4820 0.4820 0.4450 0.4450 0.3626 0.3626 0.3095 0.3095 0.2767 0.2767 0.2804 0.2018 0.1850 0.1558 0.1404 0.1404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -595404.83160305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7219.94765286 PAW double counting = 1117312.83998526 -1115517.63461294 entropy T*S EENTRO = 0.01351280 eigenvalues EBANDS = -36699.41855565 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6269.27213483 eV energy without entropy = 6269.25862204 energy(sigma->0) = 6269.26763057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 0.1640: real time 0.1639 SETDIJ: cpu time 0.0529: real time 0.0529 EDDAV: cpu time 106.3090: real time 106.3838 DOS: cpu time 0.0032: real time 0.0032 CHARGE: cpu time 0.6082: real time 0.6147 MIXING: cpu time 0.0260: real time 0.0260 -------------------------------------------- LOOP: cpu time 107.1638: real time 107.2451 eigenvalue-minimisations : 9040 total energy-change (2. order) : 0.1732634E+03 (-0.4892819E+01) number of electron 1526.0039249 magnetization augmentation part 299.1148684 magnetization Broyden mixing: rms(total) = 0.55480E+02 rms(broyden)= 0.55479E+02 rms(prec ) = 0.56831E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5374 2.1857 1.2703 1.2703 0.9712 0.9712 0.6018 0.6018 0.4853 0.4853 0.4419 0.4419 0.3576 0.3576 0.3095 0.3095 0.3155 0.2744 0.2744 0.2068 0.1819 0.1559 0.1413 0.1413 0.1448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -597127.08383237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.85801307 PAW double counting = 1034843.84761791 -1033072.16375427 entropy T*S EENTRO = 0.11120578 eigenvalues EBANDS = -34778.38948139 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6442.53552429 eV energy without entropy = 6442.42431851 energy(sigma->0) = 6442.49845570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 0.1743: real time 0.1744 SETDIJ: cpu time 0.0523: real time 0.0523 EDDAV: cpu time 115.0565: real time 115.1099 DOS: cpu time 0.0032: real time 0.0032 CHARGE: cpu time 0.5682: real time 0.5750 MIXING: cpu time 0.0298: real time 0.0298 -------------------------------------------- LOOP: cpu time 115.8849: real time 115.9451 eigenvalue-minimisations : 9992 total energy-change (2. order) : 0.8749440E+02 (-0.1455711E+02) number of electron 1526.0050254 magnetization augmentation part 296.6577748 magnetization Broyden mixing: rms(total) = 0.53056E+02 rms(broyden)= 0.53056E+02 rms(prec ) = 0.53985E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5399 2.1857 1.3709 1.3709 0.9492 0.9492 0.5967 0.5967 0.4852 0.4852 0.4325 0.4325 0.3197 0.3197 0.3670 0.3670 0.3158 0.3158 0.2781 0.2635 0.2635 0.2089 0.1864 0.1558 0.1404 0.1404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -597933.18615827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7220.94522058 PAW double counting = 996439.98558100 -994667.88735600 entropy T*S EENTRO = -0.08887266 eigenvalues EBANDS = -33888.09424424 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6530.02992597 eV energy without entropy = 6530.11879862 energy(sigma->0) = 6530.05955019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- POTLOK: cpu time 0.1802: real time 0.1802 SETDIJ: cpu time 0.0594: real time 0.0594 EDDAV: cpu time 107.5425: real time 107.6042 DOS: cpu time 0.0038: real time 0.0038 CHARGE: cpu time 0.6499: real time 0.6595 MIXING: cpu time 0.0302: real time 0.0302 -------------------------------------------- LOOP: cpu time 108.4665: real time 108.5377 eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.9497237E+01 (-0.2937646E+01) number of electron 1525.9992827 magnetization augmentation part 298.1619690 magnetization Broyden mixing: rms(total) = 0.53877E+02 rms(broyden)= 0.53877E+02 rms(prec ) = 0.55098E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5565 2.1672 1.5708 1.5708 0.9365 0.9365 0.6001 0.6001 0.5059 0.5059 0.4468 0.4468 0.4618 0.4618 0.3718 0.3718 0.3130 0.3130 0.2901 0.2901 0.2445 0.2445 0.1883 0.1943 0.1558 0.1404 0.1404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -598136.91191271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7220.86707330 PAW double counting = 970475.55195740 -968712.46053761 entropy T*S EENTRO = 0.03213122 eigenvalues EBANDS = -33665.90730371 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6539.52716345 eV energy without entropy = 6539.49503223 energy(sigma->0) = 6539.51645304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- POTLOK: cpu time 0.1743: real time 0.1743 SETDIJ: cpu time 0.0663: real time 0.0663 EDDAV: cpu time 115.8418: real time 115.8975 DOS: cpu time 0.0043: real time 0.0043 CHARGE: cpu time 0.5811: real time 0.5903 MIXING: cpu time 0.0309: real time 0.0309 -------------------------------------------- LOOP: cpu time 116.6992: real time 116.7641 eigenvalue-minimisations : 9416 total energy-change (2. order) : 0.1675602E+03 (-0.8184921E+01) number of electron 1526.0043975 magnetization augmentation part 295.4364476 magnetization Broyden mixing: rms(total) = 0.46428E+02 rms(broyden)= 0.46427E+02 rms(prec ) = 0.47027E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5517 2.1524 1.6591 1.6591 0.9126 0.9126 0.6057 0.6057 0.5186 0.5186 0.4701 0.4701 0.4495 0.4495 0.3616 0.3616 0.3376 0.3095 0.3095 0.2716 0.2716 0.2270 0.2270 0.2123 0.1865 0.1558 0.1404 0.1404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -599323.43469615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7224.21474828 PAW double counting = 876878.30640896 -875136.28780485 entropy T*S EENTRO = 0.09718090 eigenvalues EBANDS = -32294.16427190 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6707.08732080 eV energy without entropy = 6706.99013990 energy(sigma->0) = 6707.05492717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- POTLOK: cpu time 0.1641: real time 0.1641 SETDIJ: cpu time 0.0675: real time 0.0675 EDDAV: cpu time 117.2633: real time 117.3147 DOS: cpu time 0.0031: real time 0.0031 CHARGE: cpu time 0.5765: real time 0.5832 MIXING: cpu time 0.0293: real time 0.0293 -------------------------------------------- LOOP: cpu time 118.1043: real time 118.1624 eigenvalue-minimisations : 10032 total energy-change (2. order) : 0.3759567E+02 (-0.1600274E+02) number of electron 1526.0038266 magnetization augmentation part 294.1184569 magnetization Broyden mixing: rms(total) = 0.41867E+02 rms(broyden)= 0.41866E+02 rms(prec ) = 0.42427E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5445 2.1357 1.7187 1.7187 0.8909 0.8909 0.6167 0.6167 0.5403 0.5403 0.4864 0.4864 0.4448 0.4448 0.3558 0.3558 0.3473 0.3065 0.3065 0.2706 0.2706 0.2442 0.2442 0.2066 0.1848 0.1848 0.1558 0.1404 0.1404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -599752.59072935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7227.48792043 PAW double counting = 841169.27653929 -839432.66901780 entropy T*S EENTRO = -0.06947112 eigenvalues EBANDS = -31825.10801036 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6744.68298664 eV energy without entropy = 6744.75245776 energy(sigma->0) = 6744.70614368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- POTLOK: cpu time 0.1541: real time 0.1541 SETDIJ: cpu time 0.0502: real time 0.0502 EDDAV: cpu time 115.6753: real time 115.7322 DOS: cpu time 0.0026: real time 0.0026 CHARGE: cpu time 0.5698: real time 0.5778 MIXING: cpu time 0.0337: real time 0.0337 -------------------------------------------- LOOP: cpu time 116.4862: real time 116.5511 eigenvalue-minimisations : 9952 total energy-change (2. order) : 0.4115530E+02 (-0.7661137E+01) number of electron 1525.9993236 magnetization augmentation part 293.4453246 magnetization Broyden mixing: rms(total) = 0.38083E+02 rms(broyden)= 0.38082E+02 rms(prec ) = 0.38619E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5432 2.1432 1.7427 1.7427 0.8535 0.8535 0.6430 0.6430 0.5823 0.5823 0.4839 0.4839 0.4279 0.4279 0.3608 0.3608 0.3669 0.3669 0.3091 0.3091 0.3025 0.3025 0.2369 0.2369 0.2012 0.1881 0.1558 0.1404 0.1404 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -599915.39839467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7230.39810695 PAW double counting = 814980.06169354 -813247.32621404 entropy T*S EENTRO = -0.00884017 eigenvalues EBANDS = -31620.24381611 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6785.83829105 eV energy without entropy = 6785.84713122 energy(sigma->0) = 6785.84123777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: cpu time 0.3372: real time 0.3372 SETDIJ: cpu time 0.0475: real time 0.0475 EDDAV: cpu time 114.5259: real time 114.5805 DOS: cpu time 0.0031: real time 0.0031 CHARGE: cpu time 0.5709: real time 0.5770 MIXING: cpu time 0.0329: real time 0.0329 -------------------------------------------- LOOP: cpu time 115.5181: real time 115.5787 eigenvalue-minimisations : 9840 total energy-change (2. order) :-0.3898278E+02 (-0.3618079E+01) number of electron 1526.0001060 magnetization augmentation part 294.8471268 magnetization Broyden mixing: rms(total) = 0.26362E+02 rms(broyden)= 0.26361E+02 rms(prec ) = 0.28499E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5275 2.1425 1.7527 1.7527 0.8426 0.8426 0.6480 0.6480 0.5909 0.5909 0.4839 0.4839 0.4277 0.4277 0.3492 0.3492 0.3658 0.3658 0.3080 0.3080 0.3004 0.3004 0.2361 0.2361 0.2011 0.1888 0.1558 0.1404 0.1404 0.1664 0.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -599688.06286813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7232.56152052 PAW double counting = 811602.94180226 -809869.37138343 entropy T*S EENTRO = 0.10365477 eigenvalues EBANDS = -31889.67297116 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6746.85551038 eV energy without entropy = 6746.75185562 energy(sigma->0) = 6746.82095880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- POTLOK: cpu time 0.1623: real time 0.1623 SETDIJ: cpu time 0.0523: real time 0.0522 EDDAV: cpu time 115.6436: real time 115.7278 DOS: cpu time 0.0043: real time 0.0043 CHARGE: cpu time 0.5908: real time 0.5996 MIXING: cpu time 0.0332: real time 0.0332 -------------------------------------------- LOOP: cpu time 116.4869: real time 116.5800 eigenvalue-minimisations : 9528 total energy-change (2. order) : 0.3972443E+01 (-0.2766580E+00) number of electron 1526.0021121 magnetization augmentation part 294.8309797 magnetization Broyden mixing: rms(total) = 0.25829E+02 rms(broyden)= 0.25829E+02 rms(prec ) = 0.28064E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5388 2.1874 1.7238 1.7238 0.8271 0.8271 0.7053 0.7053 0.5631 0.5631 0.4910 0.4910 0.4599 0.4599 0.4115 0.4115 0.3777 0.3777 0.3452 0.3452 0.3102 0.3102 0.3056 0.3056 0.2418 0.2418 0.2012 0.1874 0.1558 0.1404 0.1404 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -599738.91493309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7232.92403014 PAW double counting = 809835.70943859 -808101.62806827 entropy T*S EENTRO = 0.09111111 eigenvalues EBANDS = -31835.70938047 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6750.82795358 eV energy without entropy = 6750.73684247 energy(sigma->0) = 6750.79758321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- POTLOK: cpu time 0.1702: real time 0.1701 SETDIJ: cpu time 0.0671: real time 0.0670 EDDAV: cpu time 115.2996: real time 115.3585 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.5953: real time 0.6052 MIXING: cpu time 0.0355: real time 0.0355 -------------------------------------------- LOOP: cpu time 116.1722: real time 116.2409 eigenvalue-minimisations : 9384 total energy-change (2. order) :-0.9992940E+02 (-0.2366379E+01) number of electron 1525.9966157 magnetization augmentation part 297.9809277 magnetization Broyden mixing: rms(total) = 0.23387E+02 rms(broyden)= 0.23386E+02 rms(prec ) = 0.29560E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5281 2.1766 1.7436 1.7436 0.7934 0.7934 0.7264 0.7264 0.5581 0.5581 0.5262 0.5262 0.4757 0.4757 0.4078 0.4078 0.3797 0.3797 0.3525 0.3525 0.3106 0.3106 0.3010 0.3010 0.2421 0.2421 0.2016 0.1873 0.1558 0.1404 0.1404 0.1656 0.0966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -599227.92567772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7234.37583349 PAW double counting = 841436.05813503 -839688.48424344 entropy T*S EENTRO = -0.05498893 eigenvalues EBANDS = -32461.42626160 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6650.89855241 eV energy without entropy = 6650.95354134 energy(sigma->0) = 6650.91688205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- POTLOK: cpu time 0.1638: real time 0.1637 SETDIJ: cpu time 0.0683: real time 0.0683 EDDAV: cpu time 112.6690: real time 112.7309 DOS: cpu time 0.0041: real time 0.0041 CHARGE: cpu time 0.7715: real time 0.7799 MIXING: cpu time 0.0747: real time 0.0747 -------------------------------------------- LOOP: cpu time 113.7518: real time 113.8221 eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.5421047E+02 (-0.6720126E+00) number of electron 1526.0038403 magnetization augmentation part 296.7261611 magnetization Broyden mixing: rms(total) = 0.22187E+02 rms(broyden)= 0.22186E+02 rms(prec ) = 0.27433E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5157 2.1752 1.7401 1.7401 0.7876 0.7876 0.7388 0.7388 0.5728 0.5728 0.5270 0.5270 0.4844 0.4844 0.4041 0.4041 0.3784 0.3784 0.3520 0.3520 0.3094 0.3094 0.2949 0.2949 0.2442 0.2442 0.2020 0.1874 0.1558 0.1404 0.1404 0.1671 0.0912 0.0912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -599528.68251903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7236.29618088 PAW double counting = 830152.95896915 -828403.33764219 entropy T*S EENTRO = 0.10485169 eigenvalues EBANDS = -32110.58656912 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6705.10902694 eV energy without entropy = 6705.00417525 energy(sigma->0) = 6705.07407638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- POTLOK: cpu time 0.1724: real time 0.1724 SETDIJ: cpu time 0.0712: real time 0.0712 EDDAV: cpu time 131.3712: real time 131.4366 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.6240: real time 0.6313 MIXING: cpu time 0.0915: real time 0.0915 -------------------------------------------- LOOP: cpu time 132.3349: real time 132.4075 eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.9647954E+00 (-0.1849961E+00) number of electron 1525.9997869 magnetization augmentation part 296.6747578 magnetization Broyden mixing: rms(total) = 0.22109E+02 rms(broyden)= 0.22109E+02 rms(prec ) = 0.27474E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5096 2.1730 1.7557 1.7557 0.8298 0.8298 0.6933 0.6933 0.5961 0.5961 0.5229 0.5229 0.5024 0.5024 0.4021 0.4021 0.3714 0.3714 0.3336 0.3336 0.3052 0.3052 0.2985 0.2985 0.2028 0.2028 0.2443 0.2443 0.2007 0.1874 0.1558 0.1404 0.1404 0.1662 0.0469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -599510.82590787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7236.60400382 PAW double counting = 831345.98229649 -829595.43525556 entropy T*S EENTRO = -0.19464472 eigenvalues EBANDS = -32130.34201615 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6704.14423158 eV energy without entropy = 6704.33887630 energy(sigma->0) = 6704.20911316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- POTLOK: cpu time 0.1637: real time 0.1637 SETDIJ: cpu time 0.0661: real time 0.0661 EDDAV: cpu time 110.2043: real time 110.2754 DOS: cpu time 0.0075: real time 0.0075 CHARGE: cpu time 0.6350: real time 0.6455 MIXING: cpu time 0.0715: real time 0.0715 -------------------------------------------- LOOP: cpu time 111.1487: real time 111.2302 eigenvalue-minimisations : 8816 total energy-change (2. order) : 0.1467695E+02 (-0.2536160E+01) number of electron 1526.0027683 magnetization augmentation part 295.9344322 magnetization Broyden mixing: rms(total) = 0.22400E+02 rms(broyden)= 0.22399E+02 rms(prec ) = 0.27218E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5037 2.1737 1.7579 1.7579 0.8510 0.8510 0.6989 0.6989 0.6061 0.6061 0.5198 0.5198 0.5191 0.5191 0.4024 0.4024 0.3721 0.3721 0.3432 0.3432 0.3075 0.3075 0.2973 0.2973 0.2129 0.2129 0.2439 0.2439 0.2038 0.1876 0.1558 0.1404 0.1404 0.1658 0.1492 0.0501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -599841.42603185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7236.92961866 PAW double counting = 821088.97132251 -819341.18953590 entropy T*S EENTRO = 0.01718076 eigenvalues EBANDS = -31782.83712650 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6718.82118324 eV energy without entropy = 6718.80400248 energy(sigma->0) = 6718.81545632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- POTLOK: cpu time 0.1980: real time 0.1980 SETDIJ: cpu time 0.0881: real time 0.0881 EDDAV: cpu time 120.1003: real time 120.1491 DOS: cpu time 0.0049: real time 0.0049 CHARGE: cpu time 0.6809: real time 0.6873 MIXING: cpu time 0.0513: real time 0.0513 -------------------------------------------- LOOP: cpu time 121.1239: real time 121.1790 eigenvalue-minimisations : 9408 total energy-change (2. order) : 0.2750497E+01 (-0.8605154E-01) number of electron 1526.0014816 magnetization augmentation part 295.7902463 magnetization Broyden mixing: rms(total) = 0.22600E+02 rms(broyden)= 0.22600E+02 rms(prec ) = 0.27266E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5199 2.1592 1.7832 1.7832 0.9049 0.9049 0.7868 0.7868 0.6215 0.6215 0.5815 0.5815 0.4963 0.4963 0.4153 0.4153 0.2967 0.2967 0.3736 0.3736 0.3703 0.3703 0.3118 0.3118 0.2954 0.2954 0.2899 0.2899 0.2322 0.2322 0.1983 0.1873 0.1558 0.1404 0.1404 0.1664 0.0492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -599860.01607771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7237.54561806 PAW double counting = 823081.48641770 -821331.57577911 entropy T*S EENTRO = 0.02770323 eigenvalues EBANDS = -31764.25195739 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6721.57168034 eV energy without entropy = 6721.54397711 energy(sigma->0) = 6721.56244593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- POTLOK: cpu time 0.1960: real time 0.1960 SETDIJ: cpu time 0.0751: real time 0.0750 EDDAV: cpu time 107.1460: real time 107.2047 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 0.5384: real time 0.5449 MIXING: cpu time 0.0449: real time 0.0449 -------------------------------------------- LOOP: cpu time 108.0045: real time 108.0696 eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.2255867E+02 (-0.2755411E+00) number of electron 1526.0017866 magnetization augmentation part 295.0526264 magnetization Broyden mixing: rms(total) = 0.23088E+02 rms(broyden)= 0.23087E+02 rms(prec ) = 0.26968E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5083 2.1650 1.7714 1.7714 0.9092 0.9092 0.7672 0.7672 0.6203 0.6203 0.5816 0.5816 0.4982 0.4982 0.4140 0.4140 0.2890 0.2890 0.3766 0.3766 0.3710 0.3710 0.1483 0.3121 0.3121 0.2971 0.2971 0.2902 0.2902 0.2310 0.2310 0.1981 0.1873 0.1558 0.1404 0.1404 0.1663 0.0492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -600024.57642317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7240.13549725 PAW double counting = 821941.76919748 -820184.95931223 entropy T*S EENTRO = -0.05523696 eigenvalues EBANDS = -31586.53913156 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6744.13034637 eV energy without entropy = 6744.18558333 energy(sigma->0) = 6744.14875869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- POTLOK: cpu time 0.1637: real time 0.1637 SETDIJ: cpu time 0.0545: real time 0.0545 EDDAV: cpu time 110.8700: real time 110.9183 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 0.5117: real time 0.5176 MIXING: cpu time 0.0462: real time 0.0461 -------------------------------------------- LOOP: cpu time 111.6502: real time 111.7043 eigenvalue-minimisations : 9496 total energy-change (2. order) :-0.1016058E+02 (-0.1758104E+00) number of electron 1526.0006488 magnetization augmentation part 295.5472138 magnetization Broyden mixing: rms(total) = 0.22659E+02 rms(broyden)= 0.22658E+02 rms(prec ) = 0.26833E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5055 2.1607 1.7936 1.7936 0.9226 0.9226 0.8119 0.8119 0.6209 0.6209 0.5777 0.5777 0.4994 0.4994 0.4217 0.4217 0.2935 0.2935 0.3593 0.3593 0.3682 0.3682 0.3123 0.3123 0.2971 0.2971 0.2916 0.2916 0.2055 0.2055 0.2300 0.2300 0.1981 0.1873 0.1558 0.1404 0.1404 0.1661 0.0492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -599948.69932258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7239.17646594 PAW double counting = 824553.51025990 -822798.28813364 entropy T*S EENTRO = 0.03375754 eigenvalues EBANDS = -31670.11901195 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6733.96977078 eV energy without entropy = 6733.93601324 energy(sigma->0) = 6733.95851826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- POTLOK: cpu time 0.1714: real time 0.1714 SETDIJ: cpu time 0.0477: real time 0.0476 EDDAV: cpu time 106.4610: real time 106.5295 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.5889: real time 0.5984 MIXING: cpu time 0.0505: real time 0.0505 -------------------------------------------- LOOP: cpu time 107.3240: real time 107.4020 eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.1548336E+02 (-0.8198077E+00) number of electron 1526.0021457 magnetization augmentation part 295.0655425 magnetization Broyden mixing: rms(total) = 0.22701E+02 rms(broyden)= 0.22700E+02 rms(prec ) = 0.26014E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4985 2.1604 1.7934 1.7934 0.9276 0.9276 0.8133 0.8133 0.6219 0.6219 0.5875 0.5875 0.4969 0.4969 0.4272 0.4272 0.2107 0.3096 0.3096 0.3675 0.3675 0.3510 0.3510 0.3128 0.3128 0.2975 0.2975 0.2948 0.2948 0.2298 0.2298 0.1979 0.1873 0.1558 0.1404 0.1404 0.1661 0.1859 0.1859 0.0492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -600208.79003123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7240.99492610 PAW double counting = 817023.82126305 -815266.65385668 entropy T*S EENTRO = -0.04820216 eigenvalues EBANDS = -31398.22672005 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6749.45313460 eV energy without entropy = 6749.50133676 energy(sigma->0) = 6749.46920198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- POTLOK: cpu time 0.1664: real time 0.1664 SETDIJ: cpu time 0.0633: real time 0.0633 EDDAV: cpu time 113.7725: real time 113.8195 DOS: cpu time 0.0043: real time 0.0043 CHARGE: cpu time 0.5627: real time 0.5687 MIXING: cpu time 0.0481: real time 0.0481 -------------------------------------------- LOOP: cpu time 114.6179: real time 114.6709 eigenvalue-minimisations : 9728 total energy-change (2. order) :-0.8498152E+01 (-0.1445402E+00) number of electron 1526.0003523 magnetization augmentation part 295.4444053 magnetization Broyden mixing: rms(total) = 0.22156E+02 rms(broyden)= 0.22156E+02 rms(prec ) = 0.25831E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4955 2.1636 1.7916 1.7916 0.9323 0.9323 0.8063 0.8063 0.6212 0.6212 0.5935 0.5935 0.4976 0.4976 0.2963 0.2963 0.4264 0.4264 0.2982 0.2982 0.3567 0.3567 0.3702 0.3702 0.3146 0.3146 0.3009 0.3009 0.2976 0.2976 0.2283 0.2283 0.1974 0.1873 0.1558 0.1404 0.1404 0.1663 0.1779 0.1779 0.0492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -600179.92825182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7241.10119940 PAW double counting = 818434.97269801 -816677.36589442 entropy T*S EENTRO = 0.02612058 eigenvalues EBANDS = -31436.20664510 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6740.95498221 eV energy without entropy = 6740.92886163 energy(sigma->0) = 6740.94627535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- POTLOK: cpu time 0.1558: real time 0.1558 SETDIJ: cpu time 0.0554: real time 0.0554 EDDAV: cpu time 107.7961: real time 107.8492 DOS: cpu time 0.0032: real time 0.0032 CHARGE: cpu time 0.6219: real time 0.6279 MIXING: cpu time 0.0563: real time 0.0563 -------------------------------------------- LOOP: cpu time 108.6893: real time 108.7483 eigenvalue-minimisations : 9072 total energy-change (2. order) :-0.6556219E+01 (-0.9770245E-01) number of electron 1526.0015716 magnetization augmentation part 295.7746775 magnetization Broyden mixing: rms(total) = 0.21239E+02 rms(broyden)= 0.21239E+02 rms(prec ) = 0.25265E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5030 2.1604 1.7877 1.7877 0.9514 0.9514 0.7965 0.7965 0.6216 0.6216 0.5165 0.5165 0.6086 0.6086 0.4961 0.4961 0.4361 0.4361 0.3106 0.3106 0.3703 0.3703 0.3414 0.3414 0.3191 0.3191 0.3052 0.3052 0.2918 0.2918 0.2566 0.2566 0.2329 0.2329 0.1986 0.1872 0.1558 0.1404 0.1404 0.1654 0.0492 0.1409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -600151.59943860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7240.71558713 PAW double counting = 818622.31308625 -816865.98463657 entropy T*S EENTRO = 0.02227647 eigenvalues EBANDS = -31469.42386735 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6734.39876290 eV energy without entropy = 6734.37648643 energy(sigma->0) = 6734.39133741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- POTLOK: cpu time 0.1549: real time 0.1549 SETDIJ: cpu time 0.0561: real time 0.0561 EDDAV: cpu time 117.4224: real time 117.4914 DOS: cpu time 0.0043: real time 0.0043 CHARGE: cpu time 0.6175: real time 0.6241 MIXING: cpu time 0.0541: real time 0.0542 -------------------------------------------- LOOP: cpu time 118.3099: real time 118.3855 eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.1412000E+01 (-0.2969234E-01) number of electron 1526.0005207 magnetization augmentation part 295.8173489 magnetization Broyden mixing: rms(total) = 0.21263E+02 rms(broyden)= 0.21263E+02 rms(prec ) = 0.25367E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4991 2.1585 1.7865 1.7865 0.9539 0.9539 0.7903 0.7903 0.5890 0.5890 0.6223 0.6223 0.6102 0.6102 0.4951 0.4951 0.4363 0.4363 0.3162 0.3162 0.3674 0.3674 0.3231 0.3231 0.3023 0.3023 0.3113 0.3113 0.2982 0.2982 0.2943 0.2943 0.2290 0.2290 0.0492 0.1974 0.1873 0.1558 0.1404 0.1404 0.1666 0.1584 0.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -600147.06520770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7240.80319058 PAW double counting = 819739.92442630 -817982.84442498 entropy T*S EENTRO = 0.06351220 eigenvalues EBANDS = -31476.25048891 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6732.98676305 eV energy without entropy = 6732.92325085 energy(sigma->0) = 6732.96559232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- POTLOK: cpu time 0.1714: real time 0.1714 SETDIJ: cpu time 0.0643: real time 0.0643 EDDAV: cpu time 115.2847: real time 115.3418 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 0.7410: real time 0.7494 MIXING: cpu time 0.0518: real time 0.0517 -------------------------------------------- LOOP: cpu time 116.3173: real time 116.3827 eigenvalue-minimisations : 9976 total energy-change (2. order) :-0.1456046E+00 (-0.8456318E-02) number of electron 1526.0008998 magnetization augmentation part 295.8246960 magnetization Broyden mixing: rms(total) = 0.21285E+02 rms(broyden)= 0.21285E+02 rms(prec ) = 0.25375E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4956 2.1580 1.7881 1.7881 0.9536 0.9536 0.7939 0.7939 0.6216 0.6216 0.5365 0.5365 0.6127 0.6127 0.4956 0.4956 0.3321 0.4400 0.4400 0.3122 0.3122 0.3698 0.3698 0.3387 0.3387 0.3319 0.3319 0.3067 0.3067 0.2936 0.2936 0.2937 0.2937 0.2271 0.2271 0.0492 0.1404 0.1404 0.1558 0.1927 0.1887 0.1771 0.1771 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -600146.90622344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7240.72536506 PAW double counting = 819544.96601092 -817788.24923341 entropy T*S EENTRO = 0.04620608 eigenvalues EBANDS = -31476.09672233 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6732.84115845 eV energy without entropy = 6732.79495237 energy(sigma->0) = 6732.82575642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- POTLOK: cpu time 0.1720: real time 0.1720 SETDIJ: cpu time 0.1741: real time 0.1741 EDDAV: cpu time 107.0332: real time 107.0873 DOS: cpu time 0.0050: real time 0.0050 CHARGE: cpu time 0.5694: real time 0.5743 MIXING: cpu time 0.0577: real time 0.0577 -------------------------------------------- LOOP: cpu time 108.0120: real time 108.0709 eigenvalue-minimisations : 8984 total energy-change (2. order) : 0.2105617E+01 (-0.2045083E-01) number of electron 1526.0009260 magnetization augmentation part 295.7035689 magnetization Broyden mixing: rms(total) = 0.21467E+02 rms(broyden)= 0.21467E+02 rms(prec ) = 0.25419E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5077 2.1563 1.7906 1.7906 0.9568 0.9568 0.8025 0.8025 0.7391 0.6469 0.6469 0.6213 0.6213 0.6235 0.6235 0.4950 0.4950 0.4475 0.4475 0.3122 0.3122 0.3496 0.3496 0.3738 0.3738 0.3616 0.3616 0.3124 0.3124 0.2956 0.2956 0.2965 0.2965 0.2274 0.2274 0.2120 0.2120 0.0492 0.1989 0.1872 0.1404 0.1404 0.1558 0.1616 0.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -600175.64846617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7240.75060142 PAW double counting = 817668.96472357 -815912.91588076 entropy T*S EENTRO = 0.03326160 eigenvalues EBANDS = -31444.59321958 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6734.94677565 eV energy without entropy = 6734.91351405 energy(sigma->0) = 6734.93568845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- POTLOK: cpu time 0.2847: real time 0.2847 SETDIJ: cpu time 0.0493: real time 0.0493 EDDAV: cpu time 109.0554: real time 109.1210 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.7894: real time 0.7962 MIXING: cpu time 0.0762: real time 0.0761 -------------------------------------------- LOOP: cpu time 110.2595: real time 110.3319 eigenvalue-minimisations : 8920 total energy-change (2. order) :-0.8000736E-02 (-0.6925566E-01) number of electron 1526.0016424 magnetization augmentation part 295.6049253 magnetization Broyden mixing: rms(total) = 0.21492E+02 rms(broyden)= 0.21492E+02 rms(prec ) = 0.25427E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5087 2.4960 1.0654 1.0654 1.0661 1.0661 1.0573 1.0573 0.8380 0.8380 0.6455 0.6455 0.5157 0.5157 0.4608 0.4608 0.2997 0.2997 0.4539 0.4539 0.3820 0.3820 0.3940 0.3940 0.3814 0.2246 0.2246 0.0652 0.0501 0.2672 0.2672 0.2814 0.2595 0.2595 0.1487 0.1487 0.1381 0.1496 0.2280 0.2058 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -600215.53196101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7240.65863512 PAW double counting = 812298.49144101 -810544.70540942 entropy T*S EENTRO = 0.01464728 eigenvalues EBANDS = -31402.34433362 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6734.93877492 eV energy without entropy = 6734.92412763 energy(sigma->0) = 6734.93389249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- POTLOK: cpu time 0.2022: real time 0.2022 SETDIJ: cpu time 0.0833: real time 0.0833 EDDAV: cpu time 122.3215: real time 122.3907 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.5698: real time 0.5790 MIXING: cpu time 0.0800: real time 0.0801 -------------------------------------------- LOOP: cpu time 123.2614: real time 123.3397 eigenvalue-minimisations : 9788 total energy-change (2. order) :-0.1955651E+03 (-0.9541104E+02) number of electron 1543.4370003 magnetization augmentation part 285.0238019 magnetization Broyden mixing: rms(total) = 0.60751E+02 rms(broyden)= 0.60749E+02 rms(prec ) = 0.61994E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4967 2.4971 1.0265 1.0265 1.0756 1.0756 1.0474 1.0474 0.8399 0.8399 0.6587 0.6587 0.5245 0.5245 0.4675 0.4675 0.2972 0.2972 0.4499 0.4499 0.3812 0.3812 0.3974 0.3974 0.3817 0.0214 0.2256 0.2256 0.0519 0.2683 0.2683 0.0945 0.2750 0.2617 0.2617 0.1329 0.1329 0.1533 0.1533 0.2286 0.2086 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -604202.71975502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7268.84339433 PAW double counting = 719396.30081949 -717597.63035255 entropy T*S EENTRO = 0.04100633 eigenvalues EBANDS = -27683.81720670 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6539.37366145 eV energy without entropy = 6539.33265511 energy(sigma->0) = 6539.35999267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- POTLOK: cpu time 0.4602: real time 0.4601 SETDIJ: cpu time 0.0757: real time 0.0756 EDDAV: cpu time 114.9500: real time 115.0235 DOS: cpu time 0.0051: real time 0.0051 CHARGE: cpu time 0.8217: real time 0.8329 MIXING: cpu time 0.0541: real time 0.0541 -------------------------------------------- LOOP: cpu time 116.3673: real time 116.4518 eigenvalue-minimisations : 10440 total energy-change (2. order) :-0.9024621E+08 (-0.9023724E+08) number of electron 1538.0025603 magnetization augmentation part 283.6084507 magnetization Broyden mixing: rms(total) = 0.89484E+02 rms(broyden)= 0.89482E+02 rms(prec ) = 0.90507E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4857 2.5001 1.0100 1.0100 1.0716 1.0716 1.0449 1.0449 0.8369 0.8369 0.6798 0.6798 0.5261 0.5261 0.4729 0.4729 0.2978 0.2978 0.4481 0.4481 0.3801 0.3801 0.3979 0.3979 0.3973 0.0001 0.2221 0.2221 0.0461 0.0692 0.0692 0.2691 0.2691 0.2766 0.2585 0.2585 0.1370 0.1370 0.1537 0.1537 0.2213 0.2141 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -603917.09921596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7329.16474249 PAW double counting = 732231.14321329 -730419.24985349 entropy T*S EENTRO = -0.00520593 eigenvalues EBANDS = -90274249.75655329 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90239667.44711734 eV energy without entropy =-90239667.44191141 energy(sigma->0) =-90239667.44538203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- POTLOK: cpu time 0.1534: real time 0.1533 SETDIJ: cpu time 0.0546: real time 0.0546 EDDAV: cpu time 102.1102: real time 102.1641 DOS: cpu time 0.0029: real time 0.0029 CHARGE: cpu time 0.4990: real time 0.5115 MIXING: cpu time 0.0574: real time 0.0574 -------------------------------------------- LOOP: cpu time 102.8779: real time 102.9443 eigenvalue-minimisations : 9712 total energy-change (2. order) :-0.4482037E+10 (-0.4128898E+09) number of electron 1507.4861592 magnetization augmentation part 268.8469668 magnetization Broyden mixing: rms(total) = 0.97567E+02 rms(broyden)= 0.97559E+02 rms(prec ) = 0.10044E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4765 2.4999 1.0470 1.0470 1.0694 1.0694 1.0531 1.0531 0.8263 0.8263 0.6861 0.6861 0.5238 0.5238 0.4693 0.4693 0.4479 0.4479 0.2982 0.2982 0.3801 0.3801 0.3960 0.3960 0.4002 0.0130 0.2225 0.2225 0.0132 0.0470 0.0676 0.0676 0.2692 0.2692 0.2767 0.2588 0.2588 0.1379 0.1379 0.1536 0.1536 0.2213 0.2141 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -603898.81010787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7311.74619919 PAW double counting = 731775.82084770 -729964.38321994 entropy T*S EENTRO = -0.00015915 eigenvalues EBANDS = ****************** atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = ****************** eV energy without entropy =****************** energy(sigma->0) =****************** -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- POTLOK: cpu time 0.1754: real time 0.1754 SETDIJ: cpu time 0.2154: real time 0.2154 EDDAV: cpu time 93.4783: real time 93.5441 DOS: cpu time 0.0026: real time 0.0026 CHARGE: cpu time 0.6200: real time 0.6262 MIXING: cpu time 0.0560: real time 0.0560 -------------------------------------------- LOOP: cpu time 94.5484: real time 94.6204 eigenvalue-minimisations : 8668 total energy-change (2. order) : 0.1485941E+10 (-0.3013831E+10) number of electron 1490.8687788 magnetization augmentation part 241.9639707 magnetization Broyden mixing: rms(total) = 0.12760E+03 rms(broyden)= 0.12759E+03 rms(prec ) = 0.13363E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4652 2.4829 1.0205 1.0205 1.0639 1.0639 1.0581 1.0581 0.8305 0.8305 0.6884 0.6884 0.5234 0.5234 0.4669 0.4669 0.2972 0.2972 0.4504 0.4504 0.3846 0.3846 0.4043 0.3973 0.3973 0.2269 0.2269 0.0208 0.0146 0.0146 0.0442 0.0654 0.0654 0.2639 0.2639 0.2762 0.2612 0.2612 0.1383 0.1383 0.1571 0.1571 0.2237 0.2144 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -603557.31654003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.01321857 PAW double counting = 740358.96503869 -738545.44195257 entropy T*S EENTRO = 0.04249305 eigenvalues EBANDS = ****************** atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = ****************** eV energy without entropy =****************** energy(sigma->0) =****************** -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- POTLOK: cpu time 0.1585: real time 0.1584 SETDIJ: cpu time 0.0536: real time 0.0536 EDDAV: cpu time 89.6831: real time 89.7320 DOS: cpu time 0.0063: real time 0.0063 CHARGE: cpu time 0.4872: real time 0.4935 MIXING: cpu time 0.0599: real time 0.0599 -------------------------------------------- LOOP: cpu time 90.4491: real time 90.5043 eigenvalue-minimisations : 8288 total energy-change (2. order) : 0.2641555E+10 (-0.1411059E+08) number of electron 1467.0531134 magnetization augmentation part 224.2492464 magnetization Broyden mixing: rms(total) = 0.15918E+03 rms(broyden)= 0.15917E+03 rms(prec ) = 0.16889E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4339 2.4446 1.0351 1.0351 1.0010 1.0010 0.8449 0.8449 0.6510 0.6510 0.5445 0.5445 0.5846 0.3110 0.3110 0.4376 0.4376 0.2523 0.2523 0.3725 0.3725 0.0639 0.3618 0.3618 0.3068 0.3068 0.0992 0.0992 0.0171 0.0171 0.0140 0.0394 0.0569 0.2863 0.2349 0.2349 0.2497 0.1154 0.2260 0.1670 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -603528.99709075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7169.79346999 PAW double counting = 739884.94089885 -738073.06654856 entropy T*S EENTRO = -0.03155899 eigenvalues EBANDS = ****************** atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = ****************** eV energy without entropy =****************** energy(sigma->0) =****************** -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- POTLOK: cpu time 0.2250: real time 0.2250 SETDIJ: cpu time 0.0481: real time 0.0481 EDDAV: cpu time 91.8789: real time 91.9274 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.4983: real time 0.5044 MIXING: cpu time 0.0527: real time 0.0527 -------------------------------------------- LOOP: cpu time 92.7075: real time 92.7620 eigenvalue-minimisations : 8524 total energy-change (2. order) : 0.1237573E+09 (-0.1201893E+07) number of electron 1371.8501754 magnetization augmentation part 201.4315771 magnetization Broyden mixing: rms(total) = 0.18192E+03 rms(broyden)= 0.18190E+03 rms(prec ) = 0.19659E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4241 2.4426 1.0434 1.0434 0.9925 0.9925 0.8338 0.8338 0.6438 0.6438 0.5523 0.5523 0.5993 0.4367 0.4367 0.3156 0.3156 0.3726 0.3726 0.2540 0.2540 0.3603 0.3603 0.3084 0.3084 0.0614 0.0996 0.0996 0.2856 0.2347 0.2347 0.0255 0.0098 0.0244 0.0244 0.0393 0.0567 0.2495 0.2260 0.1163 0.1668 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -604274.66146617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7122.88100764 PAW double counting = 759750.97625258 -757928.30798730 entropy T*S EENTRO = -0.00444503 eigenvalues EBANDS = ****************** atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = ****************** eV energy without entropy =****************** energy(sigma->0) =****************** -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- POTLOK: cpu time 0.1398: real time 0.1398 SETDIJ: cpu time 0.0510: real time 0.0510 EDDAV: cpu time 96.5078: real time 96.5705 DOS: cpu time 0.0059: real time 0.0059 CHARGE: cpu time 0.6760: real time 0.6847 MIXING: cpu time 0.0550: real time 0.0550 -------------------------------------------- LOOP: cpu time 97.4359: real time 97.5074 eigenvalue-minimisations : 9156 total energy-change (2. order) :-0.2546828E+10 (-0.1946442E+10) number of electron 1274.3272830 magnetization augmentation part 193.9640356 magnetization Broyden mixing: rms(total) = 0.20624E+03 rms(broyden)= 0.20622E+03 rms(prec ) = 0.22392E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4147 2.4425 1.0478 1.0478 0.9934 0.9934 0.8341 0.8341 0.6588 0.6588 0.5487 0.5487 0.5847 0.4389 0.4389 0.3099 0.3099 0.3699 0.3699 0.2492 0.2492 0.3602 0.3602 0.3100 0.3100 0.0699 0.2845 0.2331 0.2331 0.2495 0.1000 0.1000 0.0318 0.0233 0.0233 0.0098 0.0187 0.0400 0.0565 0.2255 0.1176 0.1668 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -604172.43978683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6872.77932097 PAW double counting = 760519.77730492 -758720.42200673 entropy T*S EENTRO = 0.03923390 eigenvalues EBANDS = ****************** atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = ****************** eV energy without entropy =****************** energy(sigma->0) =****************** -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- POTLOK: cpu time 0.1282: real time 0.1282 SETDIJ: cpu time 0.0484: real time 0.0484 EDDAV: cpu time 98.0427: real time 98.0943 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 0.5128: real time 0.5195 MIXING: cpu time 0.0685: real time 0.0685 -------------------------------------------- LOOP: cpu time 98.8047: real time 98.8629 eigenvalue-minimisations : 9240 total energy-change (2. order) : 0.2019838E+10 (-0.4765474E+09) number of electron 1197.7632403 magnetization augmentation part 185.9162119 magnetization Broyden mixing: rms(total) = 0.21075E+03 rms(broyden)= 0.21074E+03 rms(prec ) = 0.23117E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4059 2.4481 1.0522 1.0522 1.0046 1.0046 0.8234 0.8234 0.6620 0.6620 0.5608 0.5608 0.5367 0.4368 0.4368 0.3119 0.3119 0.3763 0.3763 0.3648 0.3648 0.2484 0.2484 0.3060 0.3060 0.2846 0.2326 0.2326 0.2497 0.0706 0.2260 0.0988 0.0988 0.1673 0.1673 0.1166 0.0301 0.0275 0.0275 0.0137 0.0070 0.0555 0.0402 0.0269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -604087.05289539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6631.80465274 PAW double counting = 760446.38874841 -758672.48253947 entropy T*S EENTRO = 0.00332571 eigenvalues EBANDS = ****************** atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = ****************** eV energy without entropy =****************** energy(sigma->0) =****************** -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- POTLOK: cpu time 0.1413: real time 0.1413 SETDIJ: cpu time 0.0478: real time 0.0478 EDDAV: cpu time 94.7497: real time 94.8125 DOS: cpu time 0.0050: real time 0.0050 CHARGE: cpu time 0.5656: real time 0.5931 MIXING: cpu time 0.0710: real time 0.0709 -------------------------------------------- LOOP: cpu time 95.5808: real time 95.6711 eigenvalue-minimisations : 9796 total energy-change (2. order) : 0.8130653E+08 (-0.5046791E+08) number of electron 1147.5136192 magnetization augmentation part 194.8719737 magnetization Broyden mixing: rms(total) = 0.21662E+03 rms(broyden)= 0.21661E+03 rms(prec ) = 0.24013E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3981 2.4466 1.0527 1.0527 1.0024 1.0024 0.7955 0.7955 0.6552 0.6552 0.5844 0.5844 0.5657 0.4425 0.4425 0.3236 0.3236 0.3913 0.3913 0.3610 0.3610 0.2465 0.2465 0.3009 0.3009 0.2846 0.2305 0.2305 0.2509 0.0750 0.2269 0.1007 0.1007 0.1655 0.1655 0.1174 0.0308 0.0260 0.0260 0.0151 0.0121 0.0121 0.0268 0.0403 0.0541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -604122.45471436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6452.79302752 PAW double counting = 762058.54050375 -760296.60061138 entropy T*S EENTRO = 0.03592984 eigenvalues EBANDS = ****************** atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = ****************** eV energy without entropy =****************** energy(sigma->0) =****************** -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- POTLOK: cpu time 0.1578: real time 0.1578 SETDIJ: cpu time 0.0581: real time 0.0581 EDDAV: cpu time 59.1163: real time 59.1902 DOS: cpu time 0.0050: real time 0.0050 -------------------------------------------- LOOP: cpu time 59.3376: real time 59.4115 eigenvalue-minimisations : 9140 total energy-change (2. order) :-0.3702448E+10 (-0.3885507E+10) number of electron 1147.5136192 magnetization augmentation part 194.8719737 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 417771.88374502 -Hartree energ DENC = -604159.99300269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6340.77374921 PAW double counting = 764677.77764768 -762918.69457110 entropy T*S EENTRO = -0.01130304 eigenvalues EBANDS = ****************** atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = ****************** eV energy without entropy =****************** energy(sigma->0) =****************** -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0818 1.0894 (the norm of the test charge is 1.0000) 1 -73.6656 2 -74.7592 3 -71.5195 4 -72.1872 5 -73.2256 6 -71.5428 7 -72.6395 8 -75.5116 9 -75.4436 10 -73.8357 11 -72.0608 12 -73.5477 13 -76.6125 14 -70.5325 15 -71.7415 16 -72.2039 17 -73.3819 18 -71.2119 19-122.2754 20 -75.2747 21 -74.8237 22 -72.0274 23 -70.8365 24 -73.4885 25 -73.9914 26 -92.0779 27 -72.1332 28 -72.5721 29 -73.3270 30 -71.3494 31-134.8292 32 -76.5778 33 -74.8839 34 -71.7394 35 -71.1682 36 -73.3711 37 -76.2049 38 -72.8669 39 -71.4737 40 -72.4085 41 -73.2824 42 -71.9819 43-127.6811 44 -74.4683 45 -75.2414 46 -72.4919 47 -71.4805 48 -73.3977 49 -76.7490 50 -73.9668 51 -72.1128 52 -71.8154 53 -73.2531 54 -72.0930 55 -75.8826 56 -74.4085 57 -74.8853 58 -72.1755 59 -71.8918 60 -73.3954 61 -76.1136 62 -71.0319 63 -71.6117 64 -72.6343 65 -73.1347 66 -71.3429 67 -84.2101 68 -75.0700 69 -74.9897 70 -71.5371 71 -71.8582 72 -74.4202 73 -76.2113 74 -82.1066 75 -71.8506 76 -72.2752 77 -73.2669 78 -71.2088 79-122.0226 80 -75.7178 81 -74.8889 82 -71.3708 83 -70.9562 84 -73.0860 85 -72.4801 86 -72.2792 87 -71.8144 88 -72.3244 89 -73.0836 90 -71.6900 91 -74.9587 92 -75.4959 93 -74.4413 94 -72.6644 95 -71.4029 96 -73.5752 97 -77.4523 98 -75.7432 99 -71.8534 100 -72.2881 101 -73.2006 102 -71.5768 103 -60.1256 104 -75.9288 105 -75.0179 106 -72.4118 107 -74.7292 108 -73.1679 109-107.8891 E-fermi : 7.0568 XC(G=0): -7.1549 alpha+bet :-13.4148 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 ********** 2.00000 2 ********** 2.00000 3 ********** 2.00000 4 ********** 2.00000 5 ********** 2.00000 6 ********** 2.00000 7 ********** 2.00000 8 ********** 2.00000 9 ********** 2.00000 10 ********** 2.00000 11 ********** 2.00000 12 ********** 2.00000 13 ********** 2.00000 14 ********** 2.00000 15 ********** 2.00000 16 ********** 2.00000 17 ********** 2.00000 18 ********** 2.00000 19 ********** 2.00000 20 ********** 2.00000 21 ********** 2.00000 22 ********** 2.00000 23 ********** 2.00000 24 ********** 2.00000 25 ********** 2.00000 26 -7428.8961 2.00000 27 -6848.7640 2.00000 28 -5813.6627 2.00000 29 -5247.3364 2.00000 30 -2120.9287 2.00000 31 -1770.9118 2.00000 32 -1201.4818 2.00000 33 -1153.6228 2.00000 34 -1022.8186 2.00000 35 -668.6232 2.00000 36 -511.8051 2.00000 37 -421.2080 2.00000 38 -371.1233 2.00000 39 -289.6374 2.00000 40 -280.7655 2.00000 41 -265.4669 2.00000 42 -246.5699 2.00000 43 -237.4081 2.00000 44 -212.8725 2.00000 45 -191.5697 2.00000 46 -163.0536 2.00000 47 -140.5520 2.00000 48 -130.3146 2.00000 49 -120.2596 2.00000 50 -106.6313 2.00000 51 -100.6403 2.00000 52 -89.7576 2.00000 53 -87.4993 2.00000 54 -80.4353 2.00000 55 -68.7867 2.00000 56 -65.4406 2.00000 57 -63.9049 2.00000 58 -61.6553 2.00000 59 -56.6063 2.00000 60 -52.4595 2.00000 61 -50.6127 2.00000 62 -47.8523 2.00000 63 -42.3014 2.00000 64 -40.9898 2.00000 65 -39.9992 2.00000 66 -38.1063 2.00000 67 -34.8198 2.00000 68 -33.0232 2.00000 69 -29.3303 2.00000 70 -27.6645 2.00000 71 -26.5061 2.00000 72 -25.8780 2.00000 73 -24.0547 2.00000 74 -22.5658 2.00000 75 -21.4939 2.00000 76 -20.1900 2.00000 77 -19.6193 2.00000 78 -18.9430 2.00000 79 -18.6240 2.00000 80 -18.4901 2.00000 81 -17.2658 2.00000 82 -16.7445 2.00000 83 -15.9957 2.00000 84 -15.7631 2.00000 85 -15.0992 2.00000 86 -14.5681 2.00000 87 -14.4364 2.00000 88 -14.0341 2.00000 89 -13.5267 2.00000 90 -13.4197 2.00000 91 -13.0165 2.00000 92 -12.5985 2.00000 93 -12.1603 2.00000 94 -11.8050 2.00000 95 -11.2610 2.00000 96 -11.0992 2.00000 97 -10.8734 2.00000 98 -10.5552 2.00000 99 -10.2850 2.00000 100 -10.1033 2.00000 101 -9.9087 2.00000 102 -9.5781 2.00000 103 -9.2821 2.00000 104 -9.0922 2.00000 105 -8.9855 2.00000 106 -8.8385 2.00000 107 -8.5226 2.00000 108 -8.3435 2.00000 109 -8.2131 2.00000 110 -7.8736 2.00000 111 -7.7239 2.00000 112 -7.5644 2.00000 113 -7.2725 2.00000 114 -7.2347 2.00000 115 -7.1207 2.00000 116 -6.9040 2.00000 117 -6.8111 2.00000 118 -6.6324 2.00000 119 -6.4673 2.00000 120 -6.2476 2.00000 121 -6.1866 2.00000 122 -5.9982 2.00000 123 -5.9163 2.00000 124 -5.7646 2.00000 125 -5.7478 2.00000 126 -5.6607 2.00000 127 -5.6048 2.00000 128 -5.4757 2.00000 129 -5.4515 2.00000 130 -5.3132 2.00000 131 -5.1743 2.00000 132 -5.1127 2.00000 133 -5.0612 2.00000 134 -4.9316 2.00000 135 -4.8747 2.00000 136 -4.7809 2.00000 137 -4.7114 2.00000 138 -4.6734 2.00000 139 -4.5755 2.00000 140 -4.4850 2.00000 141 -4.4394 2.00000 142 -4.3586 2.00000 143 -4.2469 2.00000 144 -4.1792 2.00000 145 -4.1277 2.00000 146 -4.0659 2.00000 147 -3.9800 2.00000 148 -3.9337 2.00000 149 -3.8911 2.00000 150 -3.8514 2.00000 151 -3.7638 2.00000 152 -3.6712 2.00000 153 -3.6578 2.00000 154 -3.5962 2.00000 155 -3.5358 2.00000 156 -3.5047 2.00000 157 -3.4516 2.00000 158 -3.3653 2.00000 159 -3.3138 2.00000 160 -3.2801 2.00000 161 -3.2362 2.00000 162 -3.2154 2.00000 163 -3.1639 2.00000 164 -3.1124 2.00000 165 -3.0611 2.00000 166 -3.0124 2.00000 167 -2.9581 2.00000 168 -2.9226 2.00000 169 -2.8927 2.00000 170 -2.8620 2.00000 171 -2.7907 2.00000 172 -2.7495 2.00000 173 -2.6953 2.00000 174 -2.6790 2.00000 175 -2.6475 2.00000 176 -2.6098 2.00000 177 -2.5802 2.00000 178 -2.5550 2.00000 179 -2.4982 2.00000 180 -2.4685 2.00000 181 -2.4236 2.00000 182 -2.4116 2.00000 183 -2.3649 2.00000 184 -2.3336 2.00000 185 -2.3108 2.00000 186 -2.2823 2.00000 187 -2.2548 2.00000 188 -2.2366 2.00000 189 -2.2226 2.00000 190 -2.1667 2.00000 191 -2.1387 2.00000 192 -2.1109 2.00000 193 -2.0893 2.00000 194 -2.0742 2.00000 195 -2.0503 2.00000 196 -2.0290 2.00000 197 -1.9993 2.00000 198 -1.9719 2.00000 199 -1.9603 2.00000 200 -1.9342 2.00000 201 -1.9104 2.00000 202 -1.8934 2.00000 203 -1.8671 2.00000 204 -1.8600 2.00000 205 -1.8420 2.00000 206 -1.7986 2.00000 207 -1.7913 2.00000 208 -1.7769 2.00000 209 -1.7646 2.00000 210 -1.7318 2.00000 211 -1.7080 2.00000 212 -1.6921 2.00000 213 -1.6799 2.00000 214 -1.6594 2.00000 215 -1.6307 2.00000 216 -1.6140 2.00000 217 -1.5840 2.00000 218 -1.5738 2.00000 219 -1.5585 2.00000 220 -1.5292 2.00000 221 -1.5154 2.00000 222 -1.5088 2.00000 223 -1.4860 2.00000 224 -1.4729 2.00000 225 -1.4517 2.00000 226 -1.4467 2.00000 227 -1.4283 2.00000 228 -1.4070 2.00000 229 -1.3982 2.00000 230 -1.3901 2.00000 231 -1.3770 2.00000 232 -1.3512 2.00000 233 -1.3369 2.00000 234 -1.3280 2.00000 235 -1.3031 2.00000 236 -1.2995 2.00000 237 -1.2763 2.00000 238 -1.2657 2.00000 239 -1.2544 2.00000 240 -1.2411 2.00000 241 -1.2311 2.00000 242 -1.2133 2.00000 243 -1.2047 2.00000 244 -1.1992 2.00000 245 -1.1652 2.00000 246 -1.1564 2.00000 247 -1.1495 2.00000 248 -1.1325 2.00000 249 -1.1287 2.00000 250 -1.1107 2.00000 251 -1.0902 2.00000 252 -1.0809 2.00000 253 -1.0722 2.00000 254 -1.0573 2.00000 255 -1.0442 2.00000 256 -1.0326 2.00000 257 -1.0195 2.00000 258 -1.0172 2.00000 259 -1.0033 2.00000 260 -0.9958 2.00000 261 -0.9870 2.00000 262 -0.9788 2.00000 263 -0.9688 2.00000 264 -0.9602 2.00000 265 -0.9521 2.00000 266 -0.9393 2.00000 267 -0.9351 2.00000 268 -0.9208 2.00000 269 -0.9119 2.00000 270 -0.8924 2.00000 271 -0.8901 2.00000 272 -0.8868 2.00000 273 -0.8713 2.00000 274 -0.8702 2.00000 275 -0.8609 2.00000 276 -0.8512 2.00000 277 -0.8413 2.00000 278 -0.8332 2.00000 279 -0.8244 2.00000 280 -0.8203 2.00000 281 -0.8016 2.00000 282 -0.7963 2.00000 283 -0.7827 2.00000 284 -0.7787 2.00000 285 -0.7751 2.00000 286 -0.7595 2.00000 287 -0.7585 2.00000 288 -0.7472 2.00000 289 -0.7433 2.00000 290 -0.7303 2.00000 291 -0.7266 2.00000 292 -0.7190 2.00000 293 -0.7101 2.00000 294 -0.7023 2.00000 295 -0.6994 2.00000 296 -0.6923 2.00000 297 -0.6898 2.00000 298 -0.6781 2.00000 299 -0.6757 2.00000 300 -0.6631 2.00000 301 -0.6563 2.00000 302 -0.6506 2.00000 303 -0.6435 2.00000 304 -0.6371 2.00000 305 -0.6299 2.00000 306 -0.6229 2.00000 307 -0.6206 2.00000 308 -0.6152 2.00000 309 -0.6060 2.00000 310 -0.6006 2.00000 311 -0.5944 2.00000 312 -0.5856 2.00000 313 -0.5797 2.00000 314 -0.5763 2.00000 315 -0.5653 2.00000 316 -0.5624 2.00000 317 -0.5594 2.00000 318 -0.5519 2.00000 319 -0.5479 2.00000 320 -0.5410 2.00000 321 -0.5365 2.00000 322 -0.5282 2.00000 323 -0.5247 2.00000 324 -0.5216 2.00000 325 -0.5200 2.00000 326 -0.5135 2.00000 327 -0.5113 2.00000 328 -0.5047 2.00000 329 -0.5007 2.00000 330 -0.4937 2.00000 331 -0.4876 2.00000 332 -0.4838 2.00000 333 -0.4780 2.00000 334 -0.4753 2.00000 335 -0.4688 2.00000 336 -0.4643 2.00000 337 -0.4584 2.00000 338 -0.4535 2.00000 339 -0.4489 2.00000 340 -0.4455 2.00000 341 -0.4381 2.00000 342 -0.4342 2.00000 343 -0.4318 2.00000 344 -0.4266 2.00000 345 -0.4221 2.00000 346 -0.4165 2.00000 347 -0.4131 2.00000 348 -0.4074 2.00000 349 -0.4048 2.00000 350 -0.4004 2.00000 351 -0.3958 2.00000 352 -0.3908 2.00000 353 -0.3877 2.00000 354 -0.3847 2.00000 355 -0.3797 2.00000 356 -0.3747 2.00000 357 -0.3709 2.00000 358 -0.3644 2.00000 359 -0.3624 2.00000 360 -0.3582 2.00000 361 -0.3549 2.00000 362 -0.3520 2.00000 363 -0.3487 2.00000 364 -0.3447 2.00000 365 -0.3428 2.00000 366 -0.3363 2.00000 367 -0.3314 2.00000 368 -0.3289 2.00000 369 -0.3259 2.00000 370 -0.3245 2.00000 371 -0.3221 2.00000 372 -0.3178 2.00000 373 -0.3150 2.00000 374 -0.3108 2.00000 375 -0.3062 2.00000 376 -0.3026 2.00000 377 -0.2976 2.00000 378 -0.2940 2.00000 379 -0.2922 2.00000 380 -0.2909 2.00000 381 -0.2838 2.00000 382 -0.2828 2.00000 383 -0.2802 2.00000 384 -0.2770 2.00000 385 -0.2720 2.00000 386 -0.2713 2.00000 387 -0.2677 2.00000 388 -0.2642 2.00000 389 -0.2605 2.00000 390 -0.2573 2.00000 391 -0.2554 2.00000 392 -0.2531 2.00000 393 -0.2504 2.00000 394 -0.2485 2.00000 395 -0.2458 2.00000 396 -0.2422 2.00000 397 -0.2392 2.00000 398 -0.2372 2.00000 399 -0.2358 2.00000 400 -0.2344 2.00000 401 -0.2322 2.00000 402 -0.2263 2.00000 403 -0.2241 2.00000 404 -0.2218 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loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | 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 electronic self-consistency was not achieved in 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 0.4106: real time 0.4175 FORLOC: cpu time 0.1733: real time 0.1732 FORNL : cpu time 3.9280: real time 3.9299 STRESS: cpu time 11.3520: real time 11.3708 ----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | ERROR FEXCP: supplied Exchange-correletion table | | is too small, maximal index : 5242 | | | | ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- | | | -----------------------------------------------------------------------------