vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from svn 13539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2021.09.28 00:22:08 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Mo_sv 02Feb2006 POTCAR: PAW_PBE Sn_d 06Sep2000 POTCAR: PAW_PBE Mo_sv 02Feb2006 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Sn_d 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry Optimized for a Real-space Cutoff 1.72 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07 0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07 1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07 1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06 2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07 2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry Optimized for a Real-space Cutoff 1.57 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07 2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06 0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07 0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07 1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06 1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06 PAW_PBE Mo_sv 02Feb2006 : energy of atom 1 EATOM=-1862.2866 kinetic energy error for atom= 0.1354 (will be added to EATOM!!) PAW_PBE Sn_d 06Sep2000 : energy of atom 2 EATOM=-1893.1092 kinetic energy error for atom= 0.0452 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.083 0.084 0.201- 104 2.71 32 2.71 80 2.71 8 2.71 2 0.172 0.186 0.812- 7 1.73 109 2.37 98 2.59 19 2.77 3 0.083 0.084 0.527- 102 2.71 30 2.71 78 2.71 6 2.71 100 2.71 28 2.71 76 2.71 4 2.71 4 0.249 0.251 0.473- 5 2.71 41 2.71 17 2.71 53 2.71 3 2.71 39 2.71 51 2.71 15 2.71 5 0.083 0.084 0.418- 100 2.71 28 2.71 76 2.71 4 2.71 108 2.71 36 2.71 84 2.71 12 2.71 6 0.249 0.251 0.581- 3 2.71 39 2.71 15 2.71 51 2.71 47 2.71 11 2.71 23 2.71 59 2.71 7 0.118 0.058 0.772- 2 1.73 98 1.80 19 2.58 79 2.59 34 2.98 109 3.24 8 0.249 0.251 0.255- 9 2.71 45 2.71 21 2.71 57 2.71 1 2.71 37 2.71 49 2.71 13 2.71 9 0.083 0.084 0.309- 108 2.71 36 2.71 84 2.71 12 2.71 104 2.71 32 2.71 80 2.71 8 2.71 10 0.249 0.251 0.690- 43 1.82 19 2.67 11 2.71 47 2.71 23 2.71 59 2.71 11 0.083 0.084 0.636- 106 2.71 34 2.71 82 2.71 10 2.71 102 2.71 30 2.71 78 2.71 6 2.71 12 0.249 0.251 0.364- 9 2.71 45 2.71 21 2.71 57 2.71 5 2.71 41 2.71 53 2.71 17 2.71 13 0.083 0.417 0.201- 92 2.71 20 2.71 80 2.71 8 2.71 14 0.381 0.630 0.848- 26 1.89 62 2.04 50 3.05 15 0.083 0.417 0.527- 90 2.71 18 2.71 78 2.71 6 2.71 88 2.71 16 2.71 76 2.71 4 2.71 16 0.249 0.584 0.473- 17 2.71 53 2.71 29 2.71 65 2.71 15 2.71 51 2.71 63 2.71 27 2.71 17 0.083 0.417 0.418- 88 2.71 16 2.71 76 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71 18 0.249 0.584 0.581- 15 2.71 51 2.71 27 2.71 63 2.71 59 2.71 23 2.71 35 2.71 71 2.71 19 0.011 0.289 0.739- 82 1.70 79 1.75 7 2.58 10 2.67 67 2.71 2 2.77 20 0.249 0.584 0.255- 21 2.71 57 2.71 33 2.71 69 2.71 13 2.71 49 2.71 61 2.71 25 2.71 21 0.083 0.417 0.309- 96 2.71 24 2.71 84 2.71 12 2.71 92 2.71 20 2.71 80 2.71 8 2.71 22 0.249 0.584 0.690- 23 2.71 59 2.71 35 2.71 71 2.71 55 2.78 23 0.083 0.417 0.636- 94 2.71 22 2.71 82 2.71 10 2.71 90 2.71 18 2.71 78 2.71 6 2.71 24 0.249 0.584 0.364- 21 2.71 57 2.71 33 2.71 69 2.71 17 2.71 53 2.71 65 2.71 29 2.71 25 0.083 0.751 0.201- 92 2.71 104 2.71 20 2.71 32 2.71 26 0.349 0.820 0.828- 62 1.84 14 1.89 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 0.473- 5 2.71 41 2.71 29 2.71 65 2.71 3 2.71 39 2.71 63 2.71 27 2.71 29 0.083 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- 3 2.71 39 2.71 27 2.71 63 2.71 47 2.71 11 2.71 35 2.71 71 2.71 31 0.930 0.723 0.694- 94 1.32 106 1.83 35 2.22 107 2.39 103 2.48 86 2.99 32 0.249 0.917 0.255- 9 2.71 45 2.71 33 2.71 69 2.71 1 2.71 37 2.71 61 2.71 25 2.71 33 0.083 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- 11 2.71 47 2.71 35 2.71 71 2.71 7 2.98 35 0.083 0.751 0.636- 31 2.22 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- 9 2.71 45 2.71 33 2.71 69 2.71 5 2.71 41 2.71 65 2.71 29 2.71 37 0.416 0.084 0.201- 68 2.71 32 2.71 44 2.71 8 2.71 38 0.536 0.246 0.792- 55 2.65 43 2.95 46 2.97 67 2.97 39 0.416 0.084 0.527- 66 2.71 30 2.71 42 2.71 6 2.71 64 2.71 28 2.71 40 2.71 4 2.71 40 0.583 0.251 0.473- 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 28 2.71 40 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 91 3.03 43 0.442 0.229 0.694- 46 1.34 10 1.82 47 2.18 59 2.46 55 2.54 38 2.95 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 36 2.71 48 2.71 12 2.71 68 2.71 32 2.71 44 2.71 8 2.71 46 0.583 0.251 0.690- 43 1.34 55 2.59 91 2.60 67 2.71 47 2.71 59 2.71 83 2.71 95 2.71 38 2.97 47 0.416 0.084 0.636- 43 2.18 70 2.71 34 2.71 46 2.71 10 2.71 66 2.71 30 2.71 42 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 0.598 0.578 0.771- 103 1.74 55 1.83 67 2.25 58 2.33 86 3.01 62 3.02 14 3.05 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 0.473- 53 2.71 89 2.71 65 2.71 101 2.71 51 2.71 87 2.71 63 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- 91 2.57 51 2.71 87 2.71 63 2.71 99 2.71 59 2.71 95 2.71 71 2.71 107 2.71 55 0.480 0.463 0.736- 50 1.83 58 2.00 43 2.54 46 2.59 67 2.61 38 2.65 22 2.78 59 2.99 103 3.00 56 0.583 0.584 0.255- 57 2.71 93 2.71 69 2.71 105 2.71 49 2.71 85 2.71 61 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- 55 2.00 103 2.05 91 2.05 50 2.33 67 2.71 59 2.71 95 2.71 71 2.71 107 2.71 59 0.416 0.417 0.636- 43 2.46 58 2.71 22 2.71 46 2.71 10 2.71 54 2.71 18 2.71 42 2.71 6 2.71 91 2.83 55 2.99 60 0.583 0.584 0.364- 57 2.71 93 2.71 69 2.71 105 2.71 53 2.71 89 2.71 65 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 0.532 0.786 0.848- 26 1.84 14 2.04 50 3.02 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 0.473- 41 2.71 77 2.71 65 2.71 101 2.71 39 2.71 75 2.71 63 2.71 99 2.71 65 0.416 0.751 0.418- 52 2.71 64 2.71 16 2.71 28 2.71 60 2.71 72 2.71 24 2.71 36 2.71 66 0.583 0.917 0.581- 39 2.71 75 2.71 63 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71 67 0.753 0.417 0.743- 50 2.25 103 2.59 55 2.61 82 2.66 94 2.66 46 2.71 58 2.71 19 2.71 79 2.74 91 2.76 86 2.78 38 2.97 95 3.08 68 0.583 0.917 0.255- 45 2.71 81 2.71 69 2.71 105 2.71 37 2.71 73 2.71 61 2.71 97 2.71 69 0.416 0.751 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 56 2.71 68 2.71 20 2.71 32 2.71 70 0.583 0.917 0.690- 47 2.71 83 2.71 71 2.71 107 2.71 103 2.80 71 0.416 0.751 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 54 2.71 66 2.71 18 2.71 30 2.71 72 0.583 0.917 0.364- 45 2.71 81 2.71 69 2.71 105 2.71 41 2.71 77 2.71 65 2.71 101 2.71 73 0.749 0.084 0.201- 68 2.71 104 2.71 80 2.71 44 2.71 74 0.889 0.290 0.964- 109 3.10 75 0.749 0.084 0.527- 66 2.71 102 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71 76 0.916 0.251 0.473- 5 2.71 17 2.71 77 2.71 89 2.71 3 2.71 15 2.71 75 2.71 87 2.71 77 0.749 0.084 0.418- 64 2.71 100 2.71 76 2.71 40 2.71 72 2.71 108 2.71 48 2.71 84 2.71 78 0.916 0.251 0.581- 3 2.71 15 2.71 75 2.71 87 2.71 11 2.71 23 2.71 83 2.71 95 2.71 79 0.882 0.156 0.739- 82 1.69 19 1.75 7 2.59 106 2.66 67 2.74 98 2.75 80 0.916 0.251 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 1 2.71 13 2.71 73 2.71 85 2.71 81 0.749 0.084 0.309- 72 2.71 108 2.71 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- 79 1.69 19 1.70 67 2.66 11 2.71 23 2.71 83 2.71 95 2.71 91 3.00 83 0.749 0.084 0.636- 70 2.71 106 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71 84 0.916 0.251 0.364- 9 2.71 21 2.71 81 2.71 93 2.71 5 2.71 17 2.71 77 2.71 89 2.71 85 0.749 0.417 0.201- 56 2.71 92 2.71 80 2.71 44 2.71 86 0.908 0.620 0.792- 103 2.54 67 2.78 94 2.95 31 2.99 50 3.01 87 0.749 0.417 0.527- 54 2.71 90 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71 88 0.916 0.584 0.473- 17 2.71 89 2.71 29 2.71 101 2.71 15 2.71 87 2.71 27 2.71 99 2.71 89 0.749 0.417 0.418- 52 2.71 88 2.71 76 2.71 40 2.71 60 2.71 96 2.71 48 2.71 84 2.71 90 0.916 0.584 0.581- 15 2.71 87 2.71 27 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71 91 2.97 91 0.712 0.461 0.649- 95 0.66 58 2.05 94 2.54 54 2.57 46 2.60 67 2.76 107 2.77 59 2.83 90 2.97 82 3.00 42 3.03 92 0.916 0.584 0.255- 21 2.71 93 2.71 33 2.71 105 2.71 13 2.71 85 2.71 25 2.71 97 2.71 93 0.749 0.417 0.309- 60 2.71 96 2.71 84 2.71 48 2.71 92 2.71 56 2.71 80 2.71 44 2.71 94 0.916 0.584 0.690- 31 1.32 91 2.54 103 2.59 67 2.66 23 2.71 95 2.71 35 2.71 107 2.71 86 2.95 95 0.749 0.417 0.636- 91 0.66 58 2.71 94 2.71 46 2.71 82 2.71 54 2.71 90 2.71 42 2.71 78 2.71 67 3.08 96 0.916 0.584 0.364- 21 2.71 93 2.71 33 2.71 105 2.71 17 2.71 89 2.71 29 2.71 101 2.71 97 0.749 0.751 0.201- 56 2.71 92 2.71 68 2.71 104 2.71 98 0.980 0.988 0.810- 7 1.80 109 2.46 2 2.59 79 2.75 99 0.749 0.751 0.527- 54 2.71 90 2.71 66 2.71 102 2.71 52 2.71 88 2.71 100 2.71 64 2.71 100 0.916 0.917 0.473- 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- 52 2.71 88 2.71 64 2.71 100 2.71 96 2.71 60 2.71 72 2.71 108 2.71 102 0.916 0.917 0.581- 3 2.71 75 2.71 27 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71 103 0.706 0.688 0.738- 50 1.74 58 2.05 31 2.48 86 2.54 67 2.59 94 2.59 70 2.80 55 3.00 107 3.02 104 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- 60 2.71 96 2.71 72 2.71 108 2.71 56 2.71 92 2.71 104 2.71 68 2.71 106 0.916 0.917 0.690- 31 1.83 79 2.66 11 2.71 83 2.71 35 2.71 107 2.71 107 0.749 0.751 0.636- 31 2.39 58 2.71 94 2.71 70 2.71 106 2.71 54 2.71 90 2.71 102 2.71 66 2.71 91 2.77 103 3.02 108 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 0.013 0.153 0.875- 2 2.37 98 2.46 74 3.10 7 3.24 ----------------------------------------------------------------------------- | | | 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) 0.082759160 0.083899830 0.200589110 0.171997260 0.185690990 0.811926780 0.082759160 0.083899830 0.526941360 0.249425830 0.250566500 0.472549940 0.082759160 0.083899830 0.418158530 0.249425830 0.250566500 0.581332770 0.117593640 0.057525600 0.772497210 0.249425830 0.250566500 0.254983650 0.082759160 0.083899830 0.309375700 0.249425830 0.250566500 0.690115600 0.082759160 0.083899830 0.635724190 0.249425830 0.250566500 0.363767110 0.082759160 0.417233170 0.200589110 0.380559480 0.630094100 0.847524870 0.082759160 0.417233170 0.526941360 0.249425830 0.583899830 0.472549940 0.082759160 0.417233170 0.418158530 0.249425830 0.583899830 0.581332770 0.011275280 0.289318680 0.738884160 0.249425830 0.583899830 0.254983650 0.082759160 0.417233170 0.309375700 0.249425830 0.583899830 0.690115600 0.082759160 0.417233170 0.635724190 0.249425830 0.583899830 0.363767110 0.082759160 0.750566500 0.200589110 0.348539360 0.819529170 0.827929230 0.082759160 0.750566500 0.526941360 0.249425830 0.917233170 0.472549940 0.082759160 0.750566500 0.418158530 0.249425830 0.917233170 0.581332770 0.929724800 0.723187720 0.693561620 0.249425830 0.917233170 0.254983650 0.082759160 0.750566500 0.309375700 0.249425830 0.917233170 0.690115600 0.082759160 0.750566500 0.635724190 0.249425830 0.917233170 0.363767110 0.416092500 0.083899830 0.200589110 0.535683580 0.245501850 0.791964420 0.416092500 0.083899830 0.526941360 0.582759160 0.250566500 0.472549940 0.416092500 0.083899830 0.418158530 0.582759160 0.250566500 0.581332770 0.441919550 0.228871980 0.694375070 0.582759160 0.250566500 0.254983650 0.416092500 0.083899830 0.309375700 0.582759160 0.250566500 0.690115600 0.416092500 0.083899830 0.635724190 0.582759160 0.250566500 0.363767110 0.416092500 0.417233170 0.200589110 0.597511930 0.577892100 0.770767390 0.416092500 0.417233170 0.526941360 0.582759160 0.583899830 0.472549940 0.416092500 0.417233170 0.418158530 0.582759160 0.583899830 0.581332770 0.479981890 0.463494000 0.736470120 0.582759160 0.583899830 0.254983650 0.416092500 0.417233170 0.309375700 0.582759160 0.583899830 0.690115600 0.416092500 0.417233170 0.635724190 0.582759160 0.583899830 0.363767110 0.416092500 0.750566500 0.200589110 0.531677050 0.785607960 0.847749940 0.416092500 0.750566500 0.526941360 0.582759160 0.917233170 0.472549940 0.416092500 0.750566500 0.418158530 0.582759160 0.917233170 0.581332770 0.753474640 0.417197490 0.742741620 0.582759160 0.917233170 0.254983650 0.416092500 0.750566500 0.309375700 0.582759160 0.917233170 0.690115600 0.416092500 0.750566500 0.635724190 0.582759160 0.917233170 0.363767110 0.749425830 0.083899830 0.200589110 0.888693980 0.289526090 0.964075060 0.749425830 0.083899830 0.526941360 0.916092500 0.250566500 0.472549940 0.749425830 0.083899830 0.418158530 0.916092500 0.250566500 0.581332770 0.881518820 0.155553360 0.738561280 0.916092500 0.250566500 0.254983650 0.749425830 0.083899830 0.309375700 0.916092500 0.250566500 0.690115600 0.749425830 0.083899830 0.635724190 0.916092500 0.250566500 0.363767110 0.749425830 0.417233170 0.200589110 0.908371100 0.620129950 0.791700170 0.749425830 0.417233170 0.526941360 0.916092500 0.583899830 0.472549940 0.749425830 0.417233170 0.418158530 0.916092500 0.583899830 0.581332770 0.711559590 0.461020200 0.648930730 0.916092500 0.583899830 0.254983650 0.749425830 0.417233170 0.309375700 0.916092500 0.583899830 0.690115600 0.749425830 0.417233170 0.635724190 0.916092500 0.583899830 0.363767110 0.749425830 0.750566500 0.200589110 0.980475030 0.987671580 0.809796670 0.749425830 0.750566500 0.526941360 0.916092500 0.917233170 0.472549940 0.749425830 0.750566500 0.418158530 0.916092500 0.917233170 0.581332770 0.706208840 0.688396380 0.737694310 0.916092500 0.917233170 0.254983650 0.749425830 0.750566500 0.309375700 0.916092500 0.917233170 0.690115600 0.749425830 0.750566500 0.635724190 0.916092500 0.917233170 0.363767110 0.013234070 0.153383080 0.874972540 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) 0.08275916 0.08389983 0.20058911 0.17199726 0.18569099 0.81192678 0.08275916 0.08389983 0.52694136 0.24942583 0.25056650 0.47254994 0.08275916 0.08389983 0.41815853 0.24942583 0.25056650 0.58133277 0.11759364 0.05752560 0.77249721 0.24942583 0.25056650 0.25498365 0.08275916 0.08389983 0.30937570 0.24942583 0.25056650 0.69011560 0.08275916 0.08389983 0.63572419 0.24942583 0.25056650 0.36376711 0.08275916 0.41723317 0.20058911 0.38055948 0.63009410 0.84752487 0.08275916 0.41723317 0.52694136 0.24942583 0.58389983 0.47254994 0.08275916 0.41723317 0.41815853 0.24942583 0.58389983 0.58133277 0.01127528 0.28931868 0.73888416 0.24942583 0.58389983 0.25498365 0.08275916 0.41723317 0.30937570 0.24942583 0.58389983 0.69011560 0.08275916 0.41723317 0.63572419 0.24942583 0.58389983 0.36376711 0.08275916 0.75056650 0.20058911 0.34853936 0.81952917 0.82792923 0.08275916 0.75056650 0.52694136 0.24942583 0.91723317 0.47254994 0.08275916 0.75056650 0.41815853 0.24942583 0.91723317 0.58133277 0.92972480 0.72318772 0.69356162 0.24942583 0.91723317 0.25498365 0.08275916 0.75056650 0.30937570 0.24942583 0.91723317 0.69011560 0.08275916 0.75056650 0.63572419 0.24942583 0.91723317 0.36376711 0.41609250 0.08389983 0.20058911 0.53568358 0.24550185 0.79196442 0.41609250 0.08389983 0.52694136 0.58275916 0.25056650 0.47254994 0.41609250 0.08389983 0.41815853 0.58275916 0.25056650 0.58133277 0.44191955 0.22887198 0.69437507 0.58275916 0.25056650 0.25498365 0.41609250 0.08389983 0.30937570 0.58275916 0.25056650 0.69011560 0.41609250 0.08389983 0.63572419 0.58275916 0.25056650 0.36376711 0.41609250 0.41723317 0.20058911 0.59751193 0.57789210 0.77076739 0.41609250 0.41723317 0.52694136 0.58275916 0.58389983 0.47254994 0.41609250 0.41723317 0.41815853 0.58275916 0.58389983 0.58133277 0.47998189 0.46349400 0.73647012 0.58275916 0.58389983 0.25498365 0.41609250 0.41723317 0.30937570 0.58275916 0.58389983 0.69011560 0.41609250 0.41723317 0.63572419 0.58275916 0.58389983 0.36376711 0.41609250 0.75056650 0.20058911 0.53167705 0.78560796 0.84774994 0.41609250 0.75056650 0.52694136 0.58275916 0.91723317 0.47254994 0.41609250 0.75056650 0.41815853 0.58275916 0.91723317 0.58133277 0.75347464 0.41719749 0.74274162 0.58275916 0.91723317 0.25498365 0.41609250 0.75056650 0.30937570 0.58275916 0.91723317 0.69011560 0.41609250 0.75056650 0.63572419 0.58275916 0.91723317 0.36376711 0.74942583 0.08389983 0.20058911 0.88869398 0.28952609 0.96407506 0.74942583 0.08389983 0.52694136 0.91609250 0.25056650 0.47254994 0.74942583 0.08389983 0.41815853 0.91609250 0.25056650 0.58133277 0.88151882 0.15555336 0.73856128 0.91609250 0.25056650 0.25498365 0.74942583 0.08389983 0.30937570 0.91609250 0.25056650 0.69011560 0.74942583 0.08389983 0.63572419 0.91609250 0.25056650 0.36376711 0.74942583 0.41723317 0.20058911 0.90837110 0.62012995 0.79170017 0.74942583 0.41723317 0.52694136 0.91609250 0.58389983 0.47254994 0.74942583 0.41723317 0.41815853 0.91609250 0.58389983 0.58133277 0.71155959 0.46102020 0.64893073 0.91609250 0.58389983 0.25498365 0.74942583 0.41723317 0.30937570 0.91609250 0.58389983 0.69011560 0.74942583 0.41723317 0.63572419 0.91609250 0.58389983 0.36376711 0.74942583 0.75056650 0.20058911 0.98047503 0.98767158 0.80979667 0.74942583 0.75056650 0.52694136 0.91609250 0.91723317 0.47254994 0.74942583 0.75056650 0.41815853 0.91609250 0.91723317 0.58133277 0.70620884 0.68839638 0.73769431 0.91609250 0.91723317 0.25498365 0.74942583 0.75056650 0.30937570 0.91609250 0.91723317 0.69011560 0.74942583 0.75056650 0.63572419 0.91609250 0.91723317 0.36376711 0.01323407 0.15338308 0.87497254 position of ions in cartesian coordinates (Angst): 0.77765969 0.78837818 5.77562242 1.61619977 1.74487510 23.37805135 0.77765969 0.78837818 15.17238066 2.34376972 2.35448821 13.60627219 0.77765969 0.78837818 12.04016400 2.34376972 2.35448821 16.73848885 1.10498745 0.54054850 22.24274392 2.34376972 2.35448821 7.34182073 0.77765969 0.78837818 8.90794734 2.34376972 2.35448821 19.87070551 0.77765969 0.78837818 18.30459732 2.34376972 2.35448821 10.47405553 0.77765969 3.92059824 5.77562242 3.57598804 5.92078003 24.40303784 0.77765969 3.92059824 15.17238066 2.34376972 5.48670818 13.60627219 0.77765969 3.92059824 12.04016400 2.34376972 5.48670818 16.73848885 0.10594997 2.71862927 21.27491328 2.34376972 5.48670818 7.34182073 0.77765969 3.92059824 8.90794734 2.34376972 5.48670818 19.87070551 0.77765969 3.92059824 18.30459732 2.34376972 5.48670818 10.47405553 0.77765969 7.05281821 5.77562242 3.27510586 7.70083697 23.83881470 0.77765969 7.05281821 15.17238066 2.34376972 8.61892824 13.60627219 0.77765969 7.05281821 12.04016400 2.34376972 8.61892824 16.73848885 8.73630784 6.79554912 19.96992779 2.34376972 8.61892824 7.34182073 0.77765969 7.05281821 8.90794734 2.34376972 8.61892824 19.87070551 0.77765969 7.05281821 18.30459732 2.34376972 8.61892824 10.47405553 3.90987975 0.78837818 5.77562242 5.03363647 2.30689741 22.80326913 3.90987975 0.78837818 15.17238066 5.47598969 2.35448821 13.60627219 3.90987975 0.78837818 12.04016400 5.47598969 2.35448821 16.73848885 4.15256776 2.15063218 19.99334970 5.47598969 2.35448821 7.34182073 3.90987975 0.78837818 8.90794734 5.47598969 2.35448821 19.87070551 3.90987975 0.78837818 18.30459732 5.47598969 2.35448821 10.47405553 3.90987975 3.92059824 5.77562242 5.61461645 5.43025558 22.19293669 3.90987975 3.92059824 15.17238066 5.47598969 5.48670818 13.60627219 3.90987975 3.92059824 12.04016400 5.47598969 5.48670818 16.73848885 4.51022663 4.35529553 21.20540511 5.47598969 5.48670818 7.34182073 3.90987975 3.92059824 8.90794734 5.47598969 5.48670818 19.87070551 3.90987975 3.92059824 18.30459732 5.47598969 5.48670818 10.47405553 3.90987975 7.05281821 5.77562242 4.99598847 7.38209089 24.40951835 3.90987975 7.05281821 15.17238066 5.47598969 8.61892824 13.60627219 3.90987975 7.05281821 12.04016400 5.47598969 8.61892824 16.73848885 7.08014501 3.92026297 21.38598229 5.47598969 8.61892824 7.34182073 3.90987975 7.05281821 8.90794734 5.47598969 8.61892824 19.87070551 3.90987975 7.05281821 18.30459732 5.47598969 8.61892824 10.47405553 7.04209972 0.78837818 5.77562242 8.35075517 2.72057823 27.75890243 7.04209972 0.78837818 15.17238066 8.60820975 2.35448821 13.60627219 7.04209972 0.78837818 12.04016400 8.60820975 2.35448821 16.73848885 8.28333264 1.46168204 21.26561650 8.60820975 2.35448821 7.34182073 7.04209972 0.78837818 8.90794734 8.60820975 2.35448821 19.87070551 7.04209972 0.78837818 18.30459732 8.60820975 2.35448821 10.47405553 7.04209972 3.92059824 5.77562242 8.53565438 5.82715030 22.79566050 7.04209972 3.92059824 15.17238066 8.60820975 5.48670818 13.60627219 7.04209972 3.92059824 12.04016400 8.60820975 5.48670818 16.73848885 6.68628354 4.33205007 18.68485719 8.60820975 5.48670818 7.34182073 7.04209972 3.92059824 8.90794734 8.60820975 5.48670818 19.87070551 7.04209972 3.92059824 18.30459732 8.60820975 5.48670818 10.47405553 7.04209972 7.05281821 5.77562242 9.21319050 9.28081403 23.31671846 7.04209972 7.05281821 15.17238066 8.60820975 8.61892824 13.60627219 7.04209972 7.05281821 12.04016400 8.60820975 8.61892824 16.73848885 6.63600436 6.46862673 21.24065358 8.60820975 8.61892824 7.34182073 7.04209972 7.05281821 8.90794734 8.60820975 8.61892824 19.87070551 7.04209972 7.05281821 18.30459732 8.60820975 8.61892824 10.47405553 0.12435606 1.44128865 25.19334684 -------------------------------------------------------------------------------------------------------- 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 436004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 22851. 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 1205 Maximum index for augmentation-charges 623 (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 0.0284: real time 0.0284 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.2519: real time 0.2519 SETDIJ: cpu time 0.2512: real time 0.2511 EDDAV: cpu time 126.0619: real time 126.1239 DOS: cpu time 0.0038: real time 0.0038 -------------------------------------------- LOOP: cpu time 126.5713: real time 126.6333 eigenvalue-minimisations : 9080 total energy-change (2. order) : 0.1451213E+05 (-0.7181332E+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 = 490400.04867323 -Hartree energ DENC = -682965.51712677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7307.46604973 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = 0.02580464 eigenvalues EBANDS = -13775.43718095 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 14512.12692356 eV energy without entropy = 14512.10111892 energy(sigma->0) = 14512.11832201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 117.1929: real time 117.2827 DOS: cpu time 0.0071: real time 0.0071 -------------------------------------------- LOOP: cpu time 117.2004: real time 117.2902 eigenvalue-minimisations : 7896 total energy-change (2. order) :-0.1379028E+05 (-0.1329084E+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 = 490400.04867323 -Hartree energ DENC = -682965.51712677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7307.46604973 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.00512436 eigenvalues EBANDS = -27565.68170168 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 721.85147382 eV energy without entropy = 721.85659818 energy(sigma->0) = 721.85318194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 143.0187: real time 143.0740 DOS: cpu time 0.0048: real time 0.0048 -------------------------------------------- LOOP: cpu time 143.0239: real time 143.0791 eigenvalue-minimisations : 9984 total energy-change (2. order) :-0.6994928E+03 (-0.6660440E+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 = 490400.04867323 -Hartree energ DENC = -682965.51712677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7307.46604973 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.06384440 eigenvalues EBANDS = -28265.11573550 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 22.35871997 eV energy without entropy = 22.42256437 energy(sigma->0) = 22.38000143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 133.8635: real time 133.9402 DOS: cpu time 0.0054: real time 0.0054 -------------------------------------------- LOOP: cpu time 133.8692: real time 133.9459 eigenvalue-minimisations : 9168 total energy-change (2. order) :-0.2929112E+02 (-0.2819859E+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 = 490400.04867323 -Hartree energ DENC = -682965.51712677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7307.46604973 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.06825505 eigenvalues EBANDS = -28294.40244164 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -6.93239682 eV energy without entropy = -6.86414177 energy(sigma->0) = -6.90964514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 145.8562: real time 145.9101 DOS: cpu time 0.0046: real time 0.0046 CHARGE: cpu time 0.6719: real time 0.6826 MIXING: cpu time 0.0086: real time 0.0086 -------------------------------------------- LOOP: cpu time 146.5418: real time 146.6065 eigenvalue-minimisations : 10192 total energy-change (2. order) :-0.1659001E+01 (-0.1625018E+01) number of electron 1526.0004570 magnetization augmentation part 269.2860039 magnetization Broyden mixing: rms(total) = 0.99129E+02 rms(broyden)= 0.99127E+02 rms(prec ) = 0.99300E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -682965.51712677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7307.46604973 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.05995450 eigenvalues EBANDS = -28296.06974275 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.59139739 eV energy without entropy = -8.53144288 energy(sigma->0) = -8.57141255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.2095: real time 0.2094 SETDIJ: cpu time 0.0852: real time 0.0852 EDDAV: cpu time 151.3904: real time 151.4576 DOS: cpu time 0.0047: real time 0.0047 CHARGE: cpu time 0.7122: real time 0.7193 MIXING: cpu time 0.0126: real time 0.0126 -------------------------------------------- LOOP: cpu time 152.4150: real time 152.4892 eigenvalue-minimisations : 10508 total energy-change (2. order) :-0.2302696E+04 (-0.1467955E+04) number of electron 1526.0007087 magnetization augmentation part 277.4378784 magnetization Broyden mixing: rms(total) = 0.43319E+02 rms(broyden)= 0.43315E+02 rms(prec ) = 0.64902E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7718 0.7718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -688332.56102607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7246.40697560 PAW double counting = 251535.00208501 -249757.02335435 entropy T*S EENTRO = -0.00155285 eigenvalues EBANDS = -24989.63150088 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2311.28768977 eV energy without entropy = -2311.28613691 energy(sigma->0) = -2311.28717215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.1952: real time 0.1952 SETDIJ: cpu time 0.0803: real time 0.0803 EDDAV: cpu time 157.3174: real time 157.3745 DOS: cpu time 0.0047: real time 0.0047 CHARGE: cpu time 0.6099: real time 0.6199 MIXING: cpu time 0.0108: real time 0.0108 -------------------------------------------- LOOP: cpu time 158.2190: real time 158.2860 eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.3747554E+05 (-0.5637252E+05) number of electron 1526.0006836 magnetization augmentation part 282.1376738 magnetization Broyden mixing: rms(total) = 0.21668E+03 rms(broyden)= 0.21667E+03 rms(prec ) = 0.24345E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3809 0.7298 0.0319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -664056.24629643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7239.32888874 PAW double counting = 258053.81795506 -256296.60368658 entropy T*S EENTRO = -0.00996392 eigenvalues EBANDS = -86713.63626581 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39786.82868517 eV energy without entropy = -39786.81872124 energy(sigma->0) = -39786.82536386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.2161: real time 0.2160 SETDIJ: cpu time 0.0939: real time 0.0939 EDDAV: cpu time 142.0079: real time 142.0653 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.6271: real time 0.6343 MIXING: cpu time 0.0145: real time 0.0145 -------------------------------------------- LOOP: cpu time 142.9642: real time 143.0287 eigenvalue-minimisations : 9676 total energy-change (2. order) : 0.3095331E+04 (-0.3360860E+04) number of electron 1526.0007454 magnetization augmentation part 292.0200297 magnetization Broyden mixing: rms(total) = 0.29294E+03 rms(broyden)= 0.29294E+03 rms(prec ) = 0.31586E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2761 0.7402 0.0557 0.0326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -662961.86313162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7224.03215851 PAW double counting = 275581.85779354 -273848.73939830 entropy T*S EENTRO = -0.00975188 eigenvalues EBANDS = -84673.29622100 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -36691.49786698 eV energy without entropy = -36691.48811510 energy(sigma->0) = -36691.49461635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.2027: real time 0.2026 SETDIJ: cpu time 0.0726: real time 0.0725 EDDAV: cpu time 138.9289: real time 138.9795 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.6169: real time 0.6257 MIXING: cpu time 0.0110: real time 0.0110 -------------------------------------------- LOOP: cpu time 139.8368: real time 139.8961 eigenvalue-minimisations : 10060 total energy-change (2. order) : 0.1407972E+05 (-0.6372192E+03) number of electron 1526.0007963 magnetization augmentation part 300.4869627 magnetization Broyden mixing: rms(total) = 0.26137E+03 rms(broyden)= 0.26137E+03 rms(prec ) = 0.28091E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3292 0.8247 0.1762 0.1762 0.1396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -660454.17681133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7188.89163599 PAW double counting = 279084.76874348 -277425.78571437 entropy T*S EENTRO = -0.01630535 eigenvalues EBANDS = -72991.97850820 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -22611.77627600 eV energy without entropy = -22611.75997065 energy(sigma->0) = -22611.77084088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.1687: real time 0.1686 SETDIJ: cpu time 0.0726: real time 0.0726 EDDAV: cpu time 137.0277: real time 137.0880 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 0.5922: real time 0.5991 MIXING: cpu time 0.0099: real time 0.0099 -------------------------------------------- LOOP: cpu time 137.8750: real time 137.9421 eigenvalue-minimisations : 9856 total energy-change (2. order) : 0.9027208E+04 (-0.6481249E+03) number of electron 1526.0007625 magnetization augmentation part 302.2987033 magnetization Broyden mixing: rms(total) = 0.23392E+03 rms(broyden)= 0.23392E+03 rms(prec ) = 0.25173E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3911 1.0464 0.1696 0.2900 0.2900 0.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -664501.56457188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7179.62589210 PAW double counting = 286063.71839302 -284414.38525767 entropy T*S EENTRO = 0.01031720 eigenvalues EBANDS = -59898.49382953 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13584.56837299 eV energy without entropy = -13584.57869018 energy(sigma->0) = -13584.57181205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.1572: real time 0.1571 SETDIJ: cpu time 0.0519: real time 0.0519 EDDAV: cpu time 139.0577: real time 139.1095 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.6554: real time 0.6639 MIXING: cpu time 0.0098: real time 0.0098 -------------------------------------------- LOOP: cpu time 139.9366: real time 139.9969 eigenvalue-minimisations : 10016 total energy-change (2. order) : 0.9084817E+04 (-0.2979176E+04) number of electron 1526.0008201 magnetization augmentation part 314.8944010 magnetization Broyden mixing: rms(total) = 0.11543E+03 rms(broyden)= 0.11542E+03 rms(prec ) = 0.12670E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5156 1.6685 0.1739 0.3759 0.3759 0.2606 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -667740.38493318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7204.66206015 PAW double counting = 319309.55570013 -317607.69225231 entropy T*S EENTRO = 0.00578807 eigenvalues EBANDS = -47652.41862825 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -4499.75158162 eV energy without entropy = -4499.75736969 energy(sigma->0) = -4499.75351098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.1624: real time 0.1624 SETDIJ: cpu time 0.0698: real time 0.0698 EDDAV: cpu time 134.1658: real time 134.2543 DOS: cpu time 0.0041: real time 0.0041 CHARGE: cpu time 0.6280: real time 0.6358 MIXING: cpu time 0.0100: real time 0.0100 -------------------------------------------- LOOP: cpu time 135.0407: real time 135.1368 eigenvalue-minimisations : 9452 total energy-change (2. order) : 0.3597623E+04 (-0.1366108E+04) number of electron 1526.0006913 magnetization augmentation part 294.2046467 magnetization Broyden mixing: rms(total) = 0.71805E+02 rms(broyden)= 0.71803E+02 rms(prec ) = 0.78444E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5687 2.0728 0.1741 0.4310 0.4310 0.3337 0.3337 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -673552.87116420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7251.94056821 PAW double counting = 353941.37131744 -352146.64215211 entropy T*S EENTRO = 0.00097159 eigenvalues EBANDS = -38382.44879910 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -902.12857440 eV energy without entropy = -902.12954599 energy(sigma->0) = -902.12889826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.1697: real time 0.1697 SETDIJ: cpu time 0.0638: real time 0.0638 EDDAV: cpu time 130.8889: real time 130.9629 DOS: cpu time 0.0041: real time 0.0041 CHARGE: cpu time 0.6341: real time 0.6422 MIXING: cpu time 0.0100: real time 0.0100 -------------------------------------------- LOOP: cpu time 131.7712: real time 131.8533 eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.6132901E+03 (-0.6059361E+03) number of electron 1526.0005615 magnetization augmentation part 278.0149858 magnetization Broyden mixing: rms(total) = 0.29939E+02 rms(broyden)= 0.29936E+02 rms(prec ) = 0.31966E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5734 2.1892 0.1741 0.4736 0.4736 0.3480 0.3480 0.3763 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -675538.93646856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7256.44192526 PAW double counting = 383509.58400497 -381728.75400384 entropy T*S EENTRO = -0.02846886 eigenvalues EBANDS = -35773.66615267 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -288.83847992 eV energy without entropy = -288.81001106 energy(sigma->0) = -288.82899030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.1593: real time 0.1592 SETDIJ: cpu time 0.0660: real time 0.0660 EDDAV: cpu time 150.9852: real time 151.0383 DOS: cpu time 0.0059: real time 0.0059 CHARGE: cpu time 0.6635: real time 0.6705 MIXING: cpu time 0.0110: real time 0.0110 -------------------------------------------- LOOP: cpu time 151.8914: real time 151.9514 eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.8787946E+03 (-0.7037005E+03) number of electron 1526.0006755 magnetization augmentation part 296.7416916 magnetization Broyden mixing: rms(total) = 0.46576E+02 rms(broyden)= 0.46574E+02 rms(prec ) = 0.55651E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5370 2.2875 0.1741 0.4858 0.4858 0.3511 0.3511 0.3780 0.2066 0.1131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -678632.78096171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7232.94434723 PAW double counting = 392174.63743177 -390441.00268570 entropy T*S EENTRO = -0.02416690 eigenvalues EBANDS = -33487.92769468 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1167.63304621 eV energy without entropy = -1167.60887932 energy(sigma->0) = -1167.62499058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.1591: real time 0.1591 SETDIJ: cpu time 0.0665: real time 0.0665 EDDAV: cpu time 139.6943: real time 139.7384 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.6529: real time 0.6633 MIXING: cpu time 0.0114: real time 0.0114 -------------------------------------------- LOOP: cpu time 140.5890: real time 140.6433 eigenvalue-minimisations : 10032 total energy-change (2. order) : 0.8876242E+03 (-0.2407918E+03) number of electron 1526.0005997 magnetization augmentation part 281.5078695 magnetization Broyden mixing: rms(total) = 0.23311E+02 rms(broyden)= 0.23308E+02 rms(prec ) = 0.24751E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4963 2.1226 0.5108 0.5108 0.1741 0.3555 0.3555 0.2764 0.2764 0.2182 0.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -676641.72018145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7238.51758871 PAW double counting = 397479.04712990 -395736.02266556 entropy T*S EENTRO = 0.01180531 eigenvalues EBANDS = -34606.36321960 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -280.00885891 eV energy without entropy = -280.02066422 energy(sigma->0) = -280.01279402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.1604: real time 0.1603 SETDIJ: cpu time 0.0672: real time 0.0672 EDDAV: cpu time 144.1376: real time 144.2047 DOS: cpu time 0.0078: real time 0.0078 CHARGE: cpu time 0.6806: real time 0.6892 MIXING: cpu time 0.0171: real time 0.0171 -------------------------------------------- LOOP: cpu time 145.0713: real time 145.1470 eigenvalue-minimisations : 10136 total energy-change (2. order) : 0.2459132E+02 (-0.5933881E+02) number of electron 1526.0005487 magnetization augmentation part 281.0814880 magnetization Broyden mixing: rms(total) = 0.25537E+02 rms(broyden)= 0.25536E+02 rms(prec ) = 0.27826E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4669 1.9951 0.5485 0.5485 0.1741 0.3620 0.3620 0.2569 0.2569 0.2666 0.2202 0.1450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -676781.14001834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7231.31870722 PAW double counting = 387696.19336410 -385965.54814674 entropy T*S EENTRO = -0.03139617 eigenvalues EBANDS = -34422.73072960 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -255.41753576 eV energy without entropy = -255.38613959 energy(sigma->0) = -255.40707037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.1956: real time 0.1955 SETDIJ: cpu time 0.0750: real time 0.0750 EDDAV: cpu time 147.7863: real time 147.8726 DOS: cpu time 0.0048: real time 0.0048 CHARGE: cpu time 0.8636: real time 0.8709 MIXING: cpu time 0.0159: real time 0.0159 -------------------------------------------- LOOP: cpu time 148.9417: real time 149.0353 eigenvalue-minimisations : 9448 total energy-change (2. order) : 0.7517995E+02 (-0.9489415E+01) number of electron 1526.0005445 magnetization augmentation part 281.6911847 magnetization Broyden mixing: rms(total) = 0.24216E+02 rms(broyden)= 0.24216E+02 rms(prec ) = 0.25667E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4887 1.9358 0.6683 0.6683 0.1741 0.4291 0.4291 0.3313 0.3313 0.3433 0.1931 0.1931 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -677232.23430363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7225.74505152 PAW double counting = 373490.47528683 -371771.40685579 entropy T*S EENTRO = 0.04695073 eigenvalues EBANDS = -33879.38439585 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -180.23758241 eV energy without entropy = -180.28453314 energy(sigma->0) = -180.25323265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.1873: real time 0.1872 SETDIJ: cpu time 0.0793: real time 0.0793 EDDAV: cpu time 146.0086: real time 146.0659 DOS: cpu time 0.0050: real time 0.0050 CHARGE: cpu time 0.7201: real time 0.7277 MIXING: cpu time 0.0161: real time 0.0161 -------------------------------------------- LOOP: cpu time 147.0170: real time 147.0819 eigenvalue-minimisations : 9072 total energy-change (2. order) : 0.3190263E+02 (-0.3625197E+01) number of electron 1526.0005536 magnetization augmentation part 282.9598022 magnetization Broyden mixing: rms(total) = 0.25830E+02 rms(broyden)= 0.25829E+02 rms(prec ) = 0.28138E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5068 1.9456 0.8502 0.8502 0.1741 0.4660 0.4660 0.3449 0.3449 0.3201 0.2313 0.2313 0.2165 0.1480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -677755.51247475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7220.75785078 PAW double counting = 366466.73982795 -364758.98056786 entropy T*S EENTRO = -0.08669803 eigenvalues EBANDS = -33307.77357123 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.33494937 eV energy without entropy = -148.24825134 energy(sigma->0) = -148.30605003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.2000: real time 0.2000 SETDIJ: cpu time 0.0909: real time 0.0908 EDDAV: cpu time 140.1356: real time 140.1976 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7496: real time 0.7570 MIXING: cpu time 0.0263: real time 0.0263 -------------------------------------------- LOOP: cpu time 141.2083: real time 141.2776 eigenvalue-minimisations : 8880 total energy-change (2. order) : 0.5443602E+02 (-0.3573768E+01) number of electron 1526.0005515 magnetization augmentation part 283.1840581 magnetization Broyden mixing: rms(total) = 0.24176E+02 rms(broyden)= 0.24176E+02 rms(prec ) = 0.26048E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5816 1.9610 1.3382 1.3382 0.1741 0.4828 0.4828 0.4450 0.4450 0.3307 0.3307 0.2388 0.2123 0.2123 0.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -678055.40220331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.12038423 PAW double counting = 360878.92755874 -359180.47666238 entropy T*S EENTRO = 0.00412026 eigenvalues EBANDS = -32940.59280649 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.89892516 eV energy without entropy = -93.90304542 energy(sigma->0) = -93.90029858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.2334: real time 0.2334 SETDIJ: cpu time 0.0775: real time 0.0775 EDDAV: cpu time 160.0709: real time 160.1224 DOS: cpu time 0.0080: real time 0.0080 CHARGE: cpu time 0.6851: real time 0.6914 MIXING: cpu time 0.0188: real time 0.0188 -------------------------------------------- LOOP: cpu time 161.0943: real time 161.1521 eigenvalue-minimisations : 10584 total energy-change (2. order) : 0.1013938E+03 (-0.2936538E+02) number of electron 1526.0005203 magnetization augmentation part 283.9823600 magnetization Broyden mixing: rms(total) = 0.19418E+02 rms(broyden)= 0.19416E+02 rms(prec ) = 0.22637E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5511 1.9782 1.3558 1.3558 0.1741 0.4825 0.4825 0.4538 0.4538 0.3302 0.3302 0.2374 0.2127 0.2127 0.1505 0.0555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -679965.43431535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7208.31061615 PAW double counting = 347940.20084461 -346265.15430527 entropy T*S EENTRO = -0.07301426 eigenvalues EBANDS = -30896.87563328 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 7.49487637 eV energy without entropy = 7.56789063 energy(sigma->0) = 7.51921446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.2937: real time 0.2937 SETDIJ: cpu time 0.0742: real time 0.0742 EDDAV: cpu time 150.7715: real time 150.8400 DOS: cpu time 0.0049: real time 0.0049 CHARGE: cpu time 0.6927: real time 0.7027 MIXING: cpu time 0.0317: real time 0.0317 -------------------------------------------- LOOP: cpu time 151.8693: real time 151.9477 eigenvalue-minimisations : 10000 total energy-change (2. order) : 0.3823228E+02 (-0.1575875E+02) number of electron 1526.0005007 magnetization augmentation part 282.9809305 magnetization Broyden mixing: rms(total) = 0.17402E+02 rms(broyden)= 0.17401E+02 rms(prec ) = 0.19338E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5189 1.9816 1.3529 1.3529 0.1741 0.4824 0.4824 0.4539 0.4539 0.3303 0.3303 0.2377 0.2127 0.2127 0.1505 0.0716 0.0230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -679938.11911137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7210.68502821 PAW double counting = 348700.45159719 -347022.01503061 entropy T*S EENTRO = -0.06408161 eigenvalues EBANDS = -30891.73192790 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 45.72715768 eV energy without entropy = 45.79123929 energy(sigma->0) = 45.74851822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.3153: real time 0.3152 SETDIJ: cpu time 0.1274: real time 0.1274 EDDAV: cpu time 142.5304: real time 142.5808 DOS: cpu time 0.0041: real time 0.0041 CHARGE: cpu time 0.6994: real time 0.7075 MIXING: cpu time 0.0211: real time 0.0211 -------------------------------------------- LOOP: cpu time 143.6982: real time 143.7567 eigenvalue-minimisations : 9704 total energy-change (2. order) :-0.6731003E+00 (-0.8838805E+00) number of electron 1526.0005026 magnetization augmentation part 283.0400262 magnetization Broyden mixing: rms(total) = 0.17438E+02 rms(broyden)= 0.17438E+02 rms(prec ) = 0.19445E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5040 1.9909 1.3527 1.3527 0.4823 0.4823 0.4536 0.4536 0.1741 0.3306 0.3306 0.2373 0.2127 0.2127 0.1243 0.1502 0.1136 0.1136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -679945.48877521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7210.74045197 PAW double counting = 348351.73777313 -346673.57198275 entropy T*S EENTRO = -0.07551051 eigenvalues EBANDS = -30884.80858299 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 45.05405741 eV energy without entropy = 45.12956792 energy(sigma->0) = 45.07922758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 0.2319: real time 0.2319 SETDIJ: cpu time 0.0780: real time 0.0780 EDDAV: cpu time 147.2998: real time 147.3845 DOS: cpu time 0.0368: real time 0.0368 CHARGE: cpu time 0.9982: real time 0.9996 MIXING: cpu time 0.0208: real time 0.0208 -------------------------------------------- LOOP: cpu time 148.6662: real time 148.7521 eigenvalue-minimisations : 9856 total energy-change (2. order) :-0.1638058E+00 (-0.5740859E-01) number of electron 1526.0005033 magnetization augmentation part 283.0189267 magnetization Broyden mixing: rms(total) = 0.17411E+02 rms(broyden)= 0.17411E+02 rms(prec ) = 0.19479E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4937 1.9905 1.3533 1.3533 0.4822 0.4822 0.4551 0.4551 0.1741 0.3307 0.3307 0.2193 0.2348 0.2142 0.2142 0.1582 0.1582 0.1508 0.1297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -679955.08311901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7210.68878751 PAW double counting = 348645.20422023 -346967.56814116 entropy T*S EENTRO = -0.11278247 eigenvalues EBANDS = -30874.75939732 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 44.89025157 eV energy without entropy = 45.00303404 energy(sigma->0) = 44.92784572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 0.1840: real time 0.1839 SETDIJ: cpu time 0.0718: real time 0.0717 EDDAV: cpu time 145.4134: real time 145.4759 DOS: cpu time 0.0058: real time 0.0058 CHARGE: cpu time 0.6107: real time 0.6218 MIXING: cpu time 0.0244: real time 0.0244 -------------------------------------------- LOOP: cpu time 146.3106: real time 146.3842 eigenvalue-minimisations : 9552 total energy-change (2. order) :-0.4716806E+00 (-0.7667499E-02) number of electron 1526.0005039 magnetization augmentation part 283.0184489 magnetization Broyden mixing: rms(total) = 0.17417E+02 rms(broyden)= 0.17417E+02 rms(prec ) = 0.19512E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4865 1.9925 1.3534 1.3534 0.4822 0.4822 0.1741 0.4548 0.4548 0.2421 0.2421 0.3309 0.3309 0.1906 0.1906 0.2322 0.2162 0.2162 0.1478 0.1562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -679942.00440480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7210.69541137 PAW double counting = 348695.33006501 -347017.50634529 entropy T*S EENTRO = -0.12308621 eigenvalues EBANDS = -30888.49375294 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 44.41857092 eV energy without entropy = 44.54165713 energy(sigma->0) = 44.45959966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 0.2159: real time 0.2158 SETDIJ: cpu time 0.1083: real time 0.1083 EDDAV: cpu time 140.0241: real time 140.0839 DOS: cpu time 0.0050: real time 0.0050 CHARGE: cpu time 0.6803: real time 0.6877 MIXING: cpu time 0.0246: real time 0.0246 -------------------------------------------- LOOP: cpu time 141.0589: real time 141.1260 eigenvalue-minimisations : 9208 total energy-change (2. order) :-0.1697916E+01 (-0.3229777E-01) number of electron 1526.0005070 magnetization augmentation part 283.0299707 magnetization Broyden mixing: rms(total) = 0.17682E+02 rms(broyden)= 0.17682E+02 rms(prec ) = 0.19864E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5317 1.9811 1.3597 1.3597 0.8710 0.1741 0.4844 0.4844 0.4228 0.4228 0.4568 0.4568 0.3262 0.3262 0.2517 0.2517 0.2300 0.2300 0.2141 0.1496 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -679894.53310987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7210.66545753 PAW double counting = 349148.82415554 -347471.59514536 entropy T*S EENTRO = -0.11182750 eigenvalues EBANDS = -30937.04955956 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 42.72065455 eV energy without entropy = 42.83248205 energy(sigma->0) = 42.75793038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 0.4135: real time 0.4135 SETDIJ: cpu time 0.0771: real time 0.0771 EDDAV: cpu time 133.7653: real time 133.8332 DOS: cpu time 0.0047: real time 0.0047 CHARGE: cpu time 0.7419: real time 0.7483 MIXING: cpu time 0.0237: real time 0.0237 -------------------------------------------- LOOP: cpu time 135.0268: real time 135.1011 eigenvalue-minimisations : 8632 total energy-change (2. order) :-0.4811577E+01 (-0.3069011E+00) number of electron 1526.0005106 magnetization augmentation part 283.2835979 magnetization Broyden mixing: rms(total) = 0.18401E+02 rms(broyden)= 0.18401E+02 rms(prec ) = 0.20764E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5158 1.9822 1.3614 1.3614 0.9531 0.1741 0.4851 0.4851 0.4411 0.4411 0.4547 0.4547 0.3265 0.3265 0.2547 0.2547 0.2287 0.2287 0.2148 0.1496 0.1796 0.0729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -679909.32199675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7209.29668163 PAW double counting = 350737.13647778 -349066.96422374 entropy T*S EENTRO = -0.15322786 eigenvalues EBANDS = -30918.60531679 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 37.90907804 eV energy without entropy = 38.06230590 energy(sigma->0) = 37.96015399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 0.1906: real time 0.1906 SETDIJ: cpu time 0.0775: real time 0.0774 EDDAV: cpu time 139.0898: real time 139.1548 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7182: real time 0.7289 MIXING: cpu time 0.0255: real time 0.0255 -------------------------------------------- LOOP: cpu time 140.1075: real time 140.1831 eigenvalue-minimisations : 9408 total energy-change (2. order) :-0.2182146E+01 (-0.5704894E-01) number of electron 1526.0005136 magnetization augmentation part 283.3399421 magnetization Broyden mixing: rms(total) = 0.18678E+02 rms(broyden)= 0.18678E+02 rms(prec ) = 0.21102E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5396 1.9900 1.3221 1.3221 0.9005 0.9005 0.1741 0.4859 0.4859 0.4669 0.4669 0.4568 0.4568 0.3166 0.3166 0.3109 0.3109 0.2261 0.2261 0.2175 0.1496 0.1844 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -679861.03709103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7209.01224020 PAW double counting = 351643.49184653 -349974.97733933 entropy T*S EENTRO = -0.12023009 eigenvalues EBANDS = -30967.16317753 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 35.72693253 eV energy without entropy = 35.84716262 energy(sigma->0) = 35.76700922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 0.1943: real time 0.1942 SETDIJ: cpu time 0.0746: real time 0.0746 EDDAV: cpu time 129.1661: real time 129.2339 DOS: cpu time 0.0048: real time 0.0048 CHARGE: cpu time 0.6962: real time 0.7092 MIXING: cpu time 0.0306: real time 0.0306 -------------------------------------------- LOOP: cpu time 130.1671: real time 130.2478 eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.6422866E+01 (-0.2473699E+00) number of electron 1526.0005113 magnetization augmentation part 283.2019305 magnetization Broyden mixing: rms(total) = 0.17916E+02 rms(broyden)= 0.17916E+02 rms(prec ) = 0.20120E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5759 1.9946 1.4707 1.4707 1.2342 1.2342 0.1741 0.5224 0.5224 0.4954 0.4954 0.4498 0.4498 0.3233 0.3233 0.3382 0.3382 0.1496 0.2094 0.2094 0.2226 0.2226 0.2104 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -679871.54340559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7209.90291689 PAW double counting = 348889.92762084 -347215.13915496 entropy T*S EENTRO = -0.20845915 eigenvalues EBANDS = -30957.31040288 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 42.14979892 eV energy without entropy = 42.35825807 energy(sigma->0) = 42.21928531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 0.2327: real time 0.2326 SETDIJ: cpu time 0.1289: real time 0.1288 EDDAV: cpu time 129.8022: real time 129.8714 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 0.8602: real time 0.8676 MIXING: cpu time 0.0291: real time 0.0291 -------------------------------------------- LOOP: cpu time 131.0589: real time 131.1352 eigenvalue-minimisations : 8528 total energy-change (2. order) : 0.2854815E+02 (-0.2554362E+01) number of electron 1526.0004892 magnetization augmentation part 282.5998719 magnetization Broyden mixing: rms(total) = 0.15484E+02 rms(broyden)= 0.15484E+02 rms(prec ) = 0.16724E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6078 1.9661 1.9661 2.0196 1.1587 1.1587 0.6155 0.6155 0.1741 0.4934 0.4934 0.4084 0.4084 0.3914 0.3914 0.3338 0.3338 0.2331 0.2331 0.2318 0.2318 0.2158 0.1496 0.1818 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -680247.90730841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7213.24728191 PAW double counting = 337944.89618782 -336251.42101898 entropy T*S EENTRO = 0.01022241 eigenvalues EBANDS = -30574.64809568 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 70.69795286 eV energy without entropy = 70.68773044 energy(sigma->0) = 70.69454539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 0.1912: real time 0.1912 SETDIJ: cpu time 0.0752: real time 0.0751 EDDAV: cpu time 129.2777: real time 129.3685 DOS: cpu time 0.0051: real time 0.0051 CHARGE: cpu time 0.6647: real time 0.6726 MIXING: cpu time 0.0345: real time 0.0345 -------------------------------------------- LOOP: cpu time 130.2490: real time 130.3475 eigenvalue-minimisations : 8584 total energy-change (2. order) : 0.1704721E+02 (-0.2942324E+01) number of electron 1526.0004744 magnetization augmentation part 281.6757681 magnetization Broyden mixing: rms(total) = 0.14144E+02 rms(broyden)= 0.14142E+02 rms(prec ) = 0.14730E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6006 2.0101 2.0101 2.0366 1.1681 1.1681 0.6793 0.6793 0.1741 0.4907 0.4907 0.4076 0.4076 0.4017 0.4017 0.3328 0.3328 0.2471 0.2471 0.2256 0.2256 0.2226 0.1496 0.1898 0.1898 0.1255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -680757.28604058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.72357307 PAW double counting = 326102.59116407 -324389.48294061 entropy T*S EENTRO = 0.04034536 eigenvalues EBANDS = -30073.36162633 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 87.74515875 eV energy without entropy = 87.70481340 energy(sigma->0) = 87.73171030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- POTLOK: cpu time 0.2560: real time 0.2579 SETDIJ: cpu time 0.0760: real time 0.0760 EDDAV: cpu time 138.0246: real time 138.1213 DOS: cpu time 0.0047: real time 0.0047 CHARGE: cpu time 0.9058: real time 0.9265 MIXING: cpu time 0.0321: real time 0.0321 -------------------------------------------- LOOP: cpu time 139.2999: real time 139.4191 eigenvalue-minimisations : 9520 total energy-change (2. order) : 0.1308421E+02 (-0.1108225E+01) number of electron 1526.0004840 magnetization augmentation part 281.4606336 magnetization Broyden mixing: rms(total) = 0.13215E+02 rms(broyden)= 0.13214E+02 rms(prec ) = 0.13576E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5874 2.0305 2.0305 2.0410 1.1725 1.1725 0.7047 0.7047 0.1741 0.4886 0.4886 0.4087 0.4087 0.3741 0.3741 0.3370 0.3370 0.2786 0.2786 0.2228 0.2228 0.2216 0.1879 0.1879 0.1496 0.1604 0.1152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -681117.66988723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7219.42518061 PAW double counting = 323658.82548873 -321946.15197134 entropy T*S EENTRO = 0.01983831 eigenvalues EBANDS = -29700.13996433 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.82936853 eV energy without entropy = 100.80953022 energy(sigma->0) = 100.82275576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- POTLOK: cpu time 0.2104: real time 0.2103 SETDIJ: cpu time 0.1483: real time 0.1483 EDDAV: cpu time 138.2202: real time 138.3360 DOS: cpu time 0.0067: real time 0.0067 CHARGE: cpu time 0.7632: real time 0.7720 MIXING: cpu time 0.0474: real time 0.0474 -------------------------------------------- LOOP: cpu time 139.3969: real time 139.5214 eigenvalue-minimisations : 8920 total energy-change (2. order) : 0.4228236E+01 (-0.2463494E+00) number of electron 1526.0004801 magnetization augmentation part 281.2452078 magnetization Broyden mixing: rms(total) = 0.12907E+02 rms(broyden)= 0.12907E+02 rms(prec ) = 0.13213E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5756 2.0039 2.0039 2.0289 1.1908 1.1908 0.7181 0.7181 0.1741 0.4872 0.4872 0.4140 0.4140 0.3311 0.3311 0.3536 0.3536 0.3203 0.3203 0.2082 0.2082 0.2254 0.2254 0.2200 0.1496 0.1843 0.1843 0.0955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -681297.58897513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7219.79899191 PAW double counting = 322303.51052210 -320591.87479657 entropy T*S EENTRO = -0.16432583 eigenvalues EBANDS = -29515.14449522 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 105.05760502 eV energy without entropy = 105.22193085 energy(sigma->0) = 105.11238029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- POTLOK: cpu time 0.2533: real time 0.2532 SETDIJ: cpu time 0.1073: real time 0.1073 EDDAV: cpu time 136.3396: real time 136.4098 DOS: cpu time 0.0063: real time 0.0063 CHARGE: cpu time 0.7114: real time 0.7288 MIXING: cpu time 0.0441: real time 0.0441 -------------------------------------------- LOOP: cpu time 137.4626: real time 137.5501 eigenvalue-minimisations : 8656 total energy-change (2. order) : 0.2900738E+01 (-0.7619885E+00) number of electron 1526.0004840 magnetization augmentation part 281.3784733 magnetization Broyden mixing: rms(total) = 0.13109E+02 rms(broyden)= 0.13109E+02 rms(prec ) = 0.13484E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6083 1.9748 1.9748 1.9266 1.2930 1.2930 0.9878 0.9878 0.1741 0.4903 0.4903 0.5038 0.5038 0.4655 0.4655 0.4050 0.4050 0.3295 0.3295 0.2654 0.2654 0.2241 0.2241 0.1496 0.2250 0.2160 0.1851 0.1851 0.0923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -681329.62114811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.44442019 PAW double counting = 323209.78910151 -321503.45425944 entropy T*S EENTRO = -0.04178139 eigenvalues EBANDS = -29473.67867311 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.95834343 eV energy without entropy = 108.00012482 energy(sigma->0) = 107.97227056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- POTLOK: cpu time 0.2136: real time 0.2135 SETDIJ: cpu time 0.0770: real time 0.0769 EDDAV: cpu time 132.5807: real time 132.6444 DOS: cpu time 0.0049: real time 0.0049 CHARGE: cpu time 0.6891: real time 0.6983 MIXING: cpu time 0.0377: real time 0.0377 -------------------------------------------- LOOP: cpu time 133.6035: real time 133.6764 eigenvalue-minimisations : 8352 total energy-change (2. order) : 0.5250579E+01 (-0.1224193E+01) number of electron 1526.0004803 magnetization augmentation part 281.6217718 magnetization Broyden mixing: rms(total) = 0.13836E+02 rms(broyden)= 0.13836E+02 rms(prec ) = 0.14252E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6138 1.8867 1.8867 1.9028 1.4524 1.4524 1.1094 1.1094 0.1741 0.5592 0.5592 0.4912 0.4912 0.4533 0.4533 0.4030 0.4030 0.3298 0.3298 0.3065 0.3065 0.1496 0.2233 0.2233 0.2343 0.2343 0.2143 0.1845 0.1845 0.0921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -681813.73010452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.98219054 PAW double counting = 315820.35614076 -314117.04947506 entropy T*S EENTRO = 0.01012561 eigenvalues EBANDS = -28981.88063860 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 113.20892251 eV energy without entropy = 113.19879690 energy(sigma->0) = 113.20554730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: cpu time 0.1994: real time 0.1994 SETDIJ: cpu time 0.0792: real time 0.0791 EDDAV: cpu time 139.0425: real time 139.0957 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.6772: real time 0.6870 MIXING: cpu time 0.0474: real time 0.0474 -------------------------------------------- LOOP: cpu time 140.0504: real time 140.1133 eigenvalue-minimisations : 8832 total energy-change (2. order) : 0.1620023E+02 (-0.1072430E+01) number of electron 1526.0004855 magnetization augmentation part 280.3658995 magnetization Broyden mixing: rms(total) = 0.13130E+02 rms(broyden)= 0.13129E+02 rms(prec ) = 0.13264E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6080 1.8288 1.8288 1.8930 1.5306 1.5306 1.1164 1.1164 0.1741 0.5886 0.5886 0.4899 0.4899 0.4511 0.4511 0.4653 0.4653 0.3287 0.3287 0.3079 0.3079 0.2333 0.2333 0.2294 0.2294 0.1496 0.2111 0.2111 0.1851 0.1851 0.0922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -682175.58628985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7220.61847895 PAW double counting = 313223.98053498 -311523.02743804 entropy T*S EENTRO = -0.03007841 eigenvalues EBANDS = -28603.06673643 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 129.40915497 eV energy without entropy = 129.43923339 energy(sigma->0) = 129.41918111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- POTLOK: cpu time 0.3515: real time 0.3514 SETDIJ: cpu time 0.0839: real time 0.0839 EDDAV: cpu time 139.5824: real time 139.6865 DOS: cpu time 0.0051: real time 0.0051 CHARGE: cpu time 0.7979: real time 0.8060 MIXING: cpu time 0.0548: real time 0.0549 -------------------------------------------- LOOP: cpu time 140.8761: real time 140.9883 eigenvalue-minimisations : 8952 total energy-change (2. order) :-0.1959259E+01 (-0.1254410E+01) number of electron 1526.0004748 magnetization augmentation part 279.9246030 magnetization Broyden mixing: rms(total) = 0.12813E+02 rms(broyden)= 0.12813E+02 rms(prec ) = 0.13121E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6093 1.9006 1.9006 1.9977 1.5769 1.5769 1.1143 1.1143 0.6368 0.6368 0.1741 0.4888 0.4888 0.4281 0.4281 0.4075 0.4075 0.3700 0.3700 0.3259 0.3259 0.2514 0.2514 0.2493 0.2219 0.2219 0.1496 0.2113 0.2019 0.1841 0.1841 0.0922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -682775.83413575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7221.57713360 PAW double counting = 309145.95603285 -307447.33809108 entropy T*S EENTRO = 0.00223377 eigenvalues EBANDS = -28003.43396132 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 127.44989585 eV energy without entropy = 127.44766208 energy(sigma->0) = 127.44915126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- POTLOK: cpu time 0.1992: real time 0.1994 SETDIJ: cpu time 0.0864: real time 0.0864 EDDAV: cpu time 134.4358: real time 134.5188 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7004: real time 0.7089 MIXING: cpu time 0.0414: real time 0.0413 -------------------------------------------- LOOP: cpu time 135.4690: real time 135.5607 eigenvalue-minimisations : 8480 total energy-change (2. order) : 0.1046480E+02 (-0.2015432E+01) number of electron 1526.0004905 magnetization augmentation part 280.0728909 magnetization Broyden mixing: rms(total) = 0.13177E+02 rms(broyden)= 0.13176E+02 rms(prec ) = 0.13324E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6106 1.9388 1.9388 2.0142 1.6264 1.6264 1.1004 1.1004 0.6980 0.6980 0.1741 0.4874 0.4874 0.4342 0.4342 0.4514 0.4514 0.3856 0.3856 0.3280 0.3280 0.2757 0.2757 0.2244 0.2244 0.2442 0.2241 0.2161 0.1856 0.1856 0.1496 0.1544 0.0922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -682444.00733195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.88367721 PAW double counting = 314647.80576639 -312960.90692654 entropy T*S EENTRO = -0.10584379 eigenvalues EBANDS = -28310.27532936 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 137.91469574 eV energy without entropy = 138.02053952 energy(sigma->0) = 137.94997700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- POTLOK: cpu time 0.2211: real time 0.2211 SETDIJ: cpu time 0.0982: real time 0.0982 EDDAV: cpu time 147.9927: real time 148.0347 DOS: cpu time 0.0051: real time 0.0051 CHARGE: cpu time 0.8670: real time 0.8748 MIXING: cpu time 0.0613: real time 0.0613 -------------------------------------------- LOOP: cpu time 149.2459: real time 149.2956 eigenvalue-minimisations : 9576 total energy-change (2. order) : 0.9748070E-02 (-0.1007702E+01) number of electron 1526.0004886 magnetization augmentation part 280.2288257 magnetization Broyden mixing: rms(total) = 0.13864E+02 rms(broyden)= 0.13864E+02 rms(prec ) = 0.13988E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6080 1.9649 1.9649 1.8510 1.5870 1.5870 1.0778 1.0778 0.9138 0.9138 0.1741 0.4873 0.4873 0.4512 0.4512 0.4533 0.4533 0.4050 0.4050 0.3286 0.3286 0.2985 0.2985 0.2261 0.2261 0.2389 0.2389 0.2142 0.1496 0.1844 0.1844 0.1750 0.1750 0.0921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -682276.50623633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.59183453 PAW double counting = 318303.48967446 -316624.01733359 entropy T*S EENTRO = 0.05447254 eigenvalues EBANDS = -28469.20865157 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 137.92444381 eV energy without entropy = 137.86997127 energy(sigma->0) = 137.90628629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- POTLOK: cpu time 0.1878: real time 0.1878 SETDIJ: cpu time 0.0836: real time 0.0836 EDDAV: cpu time 143.0705: real time 143.1445 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.6804: real time 0.6904 MIXING: cpu time 0.0439: real time 0.0439 -------------------------------------------- LOOP: cpu time 144.0709: real time 144.1549 eigenvalue-minimisations : 9376 total energy-change (2. order) :-0.6662826E+01 (-0.7301299E+00) number of electron 1526.0004980 magnetization augmentation part 280.4449659 magnetization Broyden mixing: rms(total) = 0.15078E+02 rms(broyden)= 0.15078E+02 rms(prec ) = 0.15310E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5970 1.9652 1.9652 1.7843 1.7843 1.2013 1.2013 1.0726 1.0726 0.7911 0.1741 0.4874 0.4874 0.4656 0.4656 0.4497 0.4497 0.4074 0.4074 0.3267 0.3267 0.3352 0.3352 0.2543 0.2288 0.2288 0.2240 0.2240 0.2134 0.1496 0.1958 0.1865 0.1865 0.1587 0.0921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -682282.77931032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.28871045 PAW double counting = 319974.97267993 -318302.31853261 entropy T*S EENTRO = -0.08913837 eigenvalues EBANDS = -28462.33347457 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 131.26161828 eV energy without entropy = 131.35075665 energy(sigma->0) = 131.29133107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- POTLOK: cpu time 0.1960: real time 0.1963 SETDIJ: cpu time 0.0831: real time 0.0830 EDDAV: cpu time 106.9831: real time 107.0859 DOS: cpu time 0.0041: real time 0.0041 CHARGE: cpu time 0.6345: real time 0.6478 MIXING: cpu time 0.0393: real time 0.0393 -------------------------------------------- LOOP: cpu time 107.9407: real time 108.0571 eigenvalue-minimisations : 8576 total energy-change (2. order) : 0.4343634E+01 (-0.3059094E+00) number of electron 1526.0004985 magnetization augmentation part 280.2125486 magnetization Broyden mixing: rms(total) = 0.14818E+02 rms(broyden)= 0.14818E+02 rms(prec ) = 0.14989E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5896 1.9895 1.9895 1.5428 1.5428 1.2967 1.2967 1.0638 1.0638 1.0504 0.1741 0.4881 0.4881 0.4860 0.4860 0.4261 0.4261 0.4177 0.4177 0.3762 0.3762 0.3284 0.3284 0.2438 0.2438 0.2505 0.2240 0.2240 0.1496 0.2127 0.2127 0.1839 0.1839 0.1797 0.1797 0.0921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -682489.18136508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.58789241 PAW double counting = 318651.99764837 -316980.50001954 entropy T*S EENTRO = 0.02100165 eigenvalues EBANDS = -28250.84058919 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 135.60525240 eV energy without entropy = 135.58425075 energy(sigma->0) = 135.59825185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- POTLOK: cpu time 0.1998: real time 0.1998 SETDIJ: cpu time 0.0764: real time 0.0764 EDDAV: cpu time 102.7977: real time 102.8743 DOS: cpu time 0.0037: real time 0.0037 CHARGE: cpu time 0.5781: real time 0.5877 MIXING: cpu time 0.0428: real time 0.0428 -------------------------------------------- LOOP: cpu time 103.6991: real time 103.7854 eigenvalue-minimisations : 8856 total energy-change (2. order) :-0.2617222E+00 (-0.3618167E+00) number of electron 1526.0004934 magnetization augmentation part 280.0972930 magnetization Broyden mixing: rms(total) = 0.15463E+02 rms(broyden)= 0.15462E+02 rms(prec ) = 0.15720E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5854 2.0107 2.0107 1.5510 1.5510 1.3393 1.3393 1.0609 1.0609 1.0386 0.1741 0.4889 0.4889 0.5273 0.5273 0.4310 0.4310 0.4239 0.4239 0.4083 0.4083 0.3285 0.3285 0.2654 0.2654 0.2269 0.2269 0.2376 0.2376 0.2141 0.1496 0.1842 0.1842 0.1789 0.1789 0.0811 0.0921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -682451.08622101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.48132542 PAW double counting = 319841.29821142 -318173.10382665 entropy T*S EENTRO = 0.05638496 eigenvalues EBANDS = -28285.82302777 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 135.34353015 eV energy without entropy = 135.28714519 energy(sigma->0) = 135.32473516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- POTLOK: cpu time 0.1763: real time 0.1762 SETDIJ: cpu time 0.0582: real time 0.0582 EDDAV: cpu time 103.4516: real time 103.5073 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.5398: real time 0.5438 MIXING: cpu time 0.0409: real time 0.0409 -------------------------------------------- LOOP: cpu time 104.2713: real time 104.3309 eigenvalue-minimisations : 8832 total energy-change (2. order) : 0.1281727E+00 (-0.1008145E+00) number of electron 1526.0004965 magnetization augmentation part 280.1485134 magnetization Broyden mixing: rms(total) = 0.15640E+02 rms(broyden)= 0.15640E+02 rms(prec ) = 0.15837E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5869 2.0298 2.0298 1.4199 1.4199 1.4546 1.4546 1.0552 1.0552 1.0607 0.6355 0.6355 0.1741 0.4879 0.4879 0.4410 0.4410 0.4438 0.4438 0.4269 0.4269 0.3287 0.3287 0.2843 0.2843 0.2622 0.2407 0.2407 0.2246 0.2246 0.2133 0.1823 0.1823 0.1496 0.1715 0.1567 0.0922 0.1247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -682472.51123439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.27951074 PAW double counting = 320868.96576922 -319204.07884230 entropy T*S EENTRO = -0.13140562 eigenvalues EBANDS = -28260.57277853 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 135.47170288 eV energy without entropy = 135.60310851 energy(sigma->0) = 135.51550476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- POTLOK: cpu time 0.1868: real time 0.1868 SETDIJ: cpu time 0.0498: real time 0.0498 EDDAV: cpu time 94.6104: real time 94.6655 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 0.5355: real time 0.5439 MIXING: cpu time 0.0413: real time 0.0413 -------------------------------------------- LOOP: cpu time 95.4279: real time 95.4914 eigenvalue-minimisations : 9264 total energy-change (2. order) :-0.1886737E+01 (-0.5505201E-01) number of electron 1526.0004974 magnetization augmentation part 280.1546892 magnetization Broyden mixing: rms(total) = 0.16212E+02 rms(broyden)= 0.16212E+02 rms(prec ) = 0.16435E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6262 2.0460 2.0460 2.0553 2.0553 1.4300 1.4300 1.0841 1.0841 0.9894 0.9894 0.1741 0.4879 0.4879 0.5548 0.5548 0.4804 0.4804 0.4454 0.4454 0.3704 0.3280 0.3280 0.3521 0.3521 0.2522 0.2522 0.2566 0.2566 0.2265 0.2265 0.2137 0.1496 0.1838 0.1838 0.1723 0.1723 0.0922 0.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -682482.47623787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7217.33696846 PAW double counting = 321474.60952181 -319812.29330243 entropy T*S EENTRO = -0.11782744 eigenvalues EBANDS = -28249.99484047 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 133.58496583 eV energy without entropy = 133.70279328 energy(sigma->0) = 133.62424165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- POTLOK: cpu time 0.1513: real time 0.1514 SETDIJ: cpu time 0.0502: real time 0.0502 EDDAV: cpu time 93.8437: real time 93.8992 DOS: cpu time 0.0033: real time 0.0033 CHARGE: cpu time 0.4891: real time 0.5003 MIXING: cpu time 0.0440: real time 0.0440 -------------------------------------------- LOOP: cpu time 94.5822: real time 94.6489 eigenvalue-minimisations : 8816 total energy-change (2. order) : 0.3248800E+00 (-0.3885709E+00) number of electron 1526.0005002 magnetization augmentation part 279.9131020 magnetization Broyden mixing: rms(total) = 0.17005E+02 rms(broyden)= 0.17005E+02 rms(prec ) = 0.17196E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6307 2.0606 2.0606 2.0763 2.0763 1.6007 1.6007 1.0852 1.0852 0.9988 0.9988 0.1741 0.4879 0.4879 0.5833 0.5833 0.4846 0.4846 0.4447 0.4447 0.3787 0.3282 0.3282 0.3551 0.3551 0.3017 0.3017 0.2263 0.2263 0.2372 0.2372 0.2265 0.2143 0.1496 0.1836 0.1836 0.1743 0.1743 0.0922 0.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -682698.65481447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.00193837 PAW double counting = 319344.08961872 -317684.24831089 entropy T*S EENTRO = -0.05789921 eigenvalues EBANDS = -28031.74137047 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 133.90984583 eV energy without entropy = 133.96774504 energy(sigma->0) = 133.92914556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- POTLOK: cpu time 0.1591: real time 0.1592 SETDIJ: cpu time 0.0550: real time 0.0549 EDDAV: cpu time 96.6249: real time 96.7141 DOS: cpu time 0.0080: real time 0.0080 CHARGE: cpu time 0.5504: real time 0.5575 MIXING: cpu time 0.0516: real time 0.0515 -------------------------------------------- LOOP: cpu time 97.4495: real time 97.5458 eigenvalue-minimisations : 9000 total energy-change (2. order) :-0.1110541E+01 (-0.1560159E+00) number of electron 1526.0005003 magnetization augmentation part 279.8419065 magnetization Broyden mixing: rms(total) = 0.17974E+02 rms(broyden)= 0.17974E+02 rms(prec ) = 0.18168E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6338 2.0699 2.0699 2.0495 2.0495 1.6580 1.6580 1.0785 1.0785 1.0634 0.8760 0.8760 0.1741 0.4880 0.4880 0.5074 0.5074 0.4951 0.4951 0.4426 0.4426 0.4008 0.3285 0.3285 0.3636 0.3210 0.3210 0.2813 0.2404 0.2404 0.2271 0.2271 0.2277 0.2140 0.1496 0.1838 0.1838 0.1729 0.1729 0.0922 0.1063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -682775.56906579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.39107098 PAW double counting = 317134.09131870 -315475.75110680 entropy T*S EENTRO = -0.23531048 eigenvalues EBANDS = -27954.64828560 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 132.79930478 eV energy without entropy = 133.03461526 energy(sigma->0) = 132.87774160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- POTLOK: cpu time 0.3367: real time 0.3366 SETDIJ: cpu time 0.0606: real time 0.0606 EDDAV: cpu time 100.4899: real time 100.5443 DOS: cpu time 0.0044: real time 0.0044 CHARGE: cpu time 0.5043: real time 0.5155 MIXING: cpu time 0.0437: real time 0.0437 -------------------------------------------- LOOP: cpu time 101.4401: real time 101.5056 eigenvalue-minimisations : 9400 total energy-change (2. order) :-0.1667943E+01 (-0.7288380E-01) number of electron 1526.0005003 magnetization augmentation part 279.8219799 magnetization Broyden mixing: rms(total) = 0.19195E+02 rms(broyden)= 0.19195E+02 rms(prec ) = 0.19416E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6345 2.0702 2.0702 2.0447 2.0447 1.5256 1.5256 1.5630 1.0778 1.0778 0.8740 0.8740 0.1741 0.5827 0.5827 0.4879 0.4879 0.4813 0.4813 0.4428 0.4428 0.4163 0.3696 0.3278 0.3278 0.3383 0.3383 0.2754 0.2754 0.2463 0.2463 0.2269 0.2269 0.1496 0.2121 0.2121 0.1837 0.1837 0.1732 0.1732 0.0922 0.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -682832.62991314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.49458208 PAW double counting = 315740.08761330 -314085.08927711 entropy T*S EENTRO = -0.26397804 eigenvalues EBANDS = -27895.98834888 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 131.13136198 eV energy without entropy = 131.39534002 energy(sigma->0) = 131.21935466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- POTLOK: cpu time 0.1569: real time 0.1568 SETDIJ: cpu time 0.0481: real time 0.0481 EDDAV: cpu time 99.5643: real time 99.6180 DOS: cpu time 0.0214: real time 0.0214 CHARGE: cpu time 0.6407: real time 0.6431 MIXING: cpu time 0.0491: real time 0.0491 -------------------------------------------- LOOP: cpu time 100.4810: real time 100.5370 eigenvalue-minimisations : 9272 total energy-change (2. order) :-0.1665184E+01 (-0.3346559E-01) number of electron 1526.0005013 magnetization augmentation part 279.8289421 magnetization Broyden mixing: rms(total) = 0.19949E+02 rms(broyden)= 0.19949E+02 rms(prec ) = 0.20188E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6354 2.0707 2.0707 2.0651 2.0651 1.8202 1.4388 1.4388 1.0775 1.0775 0.9346 0.9346 0.6307 0.6307 0.1741 0.4879 0.4879 0.4827 0.4827 0.4451 0.4451 0.3280 0.3280 0.3539 0.3539 0.3994 0.3785 0.2964 0.2964 0.2727 0.2349 0.2349 0.2273 0.2273 0.2207 0.2143 0.1496 0.1838 0.1838 0.1729 0.1729 0.0922 0.1063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -682858.86488258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.65738875 PAW double counting = 314646.89478645 -312993.15024659 entropy T*S EENTRO = -0.26944470 eigenvalues EBANDS = -27870.32210676 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 129.46617834 eV energy without entropy = 129.73562304 energy(sigma->0) = 129.55599324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- POTLOK: cpu time 0.2179: real time 0.2178 SETDIJ: cpu time 0.0477: real time 0.0477 EDDAV: cpu time 97.0743: real time 97.1332 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 0.5289: real time 0.5406 MIXING: cpu time 0.0508: real time 0.0507 -------------------------------------------- LOOP: cpu time 97.9234: real time 97.9939 eigenvalue-minimisations : 9008 total energy-change (2. order) :-0.6870673E+00 (-0.1334751E-01) number of electron 1526.0005014 magnetization augmentation part 279.8517919 magnetization Broyden mixing: rms(total) = 0.20237E+02 rms(broyden)= 0.20237E+02 rms(prec ) = 0.20478E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6639 2.0710 2.0710 2.2901 2.2901 1.8343 1.6205 1.6205 1.0779 1.0779 1.1092 1.1092 0.7054 0.7054 0.1741 0.4879 0.4879 0.4873 0.4873 0.4446 0.4446 0.4720 0.4720 0.3283 0.3283 0.3343 0.3343 0.3635 0.3391 0.2769 0.2769 0.2423 0.2423 0.2271 0.2271 0.2137 0.2137 0.1496 0.1837 0.1837 0.1731 0.1731 0.0922 0.1063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -682851.94022311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.71575570 PAW double counting = 313833.77316465 -312179.82431188 entropy T*S EENTRO = -0.28258918 eigenvalues EBANDS = -27878.18336895 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 128.77911102 eV energy without entropy = 129.06170020 energy(sigma->0) = 128.87330741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- POTLOK: cpu time 0.3189: real time 0.3188 SETDIJ: cpu time 0.0551: real time 0.0551 EDDAV: cpu time 97.6064: real time 97.6597 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 0.5253: real time 0.5326 MIXING: cpu time 0.0493: real time 0.0493 -------------------------------------------- LOOP: cpu time 98.5589: real time 98.6194 eigenvalue-minimisations : 9160 total energy-change (2. order) :-0.3202073E+01 (-0.8824503E-01) number of electron 1526.0005026 magnetization augmentation part 279.9554440 magnetization Broyden mixing: rms(total) = 0.21554E+02 rms(broyden)= 0.21554E+02 rms(prec ) = 0.21847E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6776 2.5772 2.5772 2.0709 2.0709 1.7818 1.7818 1.8309 1.0781 1.0781 1.1378 1.1378 0.7137 0.7137 0.1741 0.4879 0.4879 0.4441 0.4441 0.4833 0.4833 0.5042 0.5042 0.3282 0.3282 0.3382 0.3382 0.3603 0.3603 0.2845 0.2845 0.2430 0.2430 0.2269 0.2269 0.1496 0.2137 0.2137 0.1838 0.1838 0.1991 0.1731 0.1731 0.0922 0.1063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -682870.56863851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.73849781 PAW double counting = 311898.65284329 -310246.47863253 entropy T*S EENTRO = -0.22160661 eigenvalues EBANDS = -27861.06610958 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 125.57703764 eV energy without entropy = 125.79864425 energy(sigma->0) = 125.65090651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- POTLOK: cpu time 0.1696: real time 0.1696 SETDIJ: cpu time 0.0579: real time 0.0579 EDDAV: cpu time 97.2717: real time 97.3438 DOS: cpu time 0.0066: real time 0.0066 CHARGE: cpu time 0.5539: real time 0.5603 MIXING: cpu time 0.0526: real time 0.0526 -------------------------------------------- LOOP: cpu time 98.1129: real time 98.1913 eigenvalue-minimisations : 9072 total energy-change (2. order) :-0.2226284E+01 (-0.2286896E-01) number of electron 1526.0005035 magnetization augmentation part 280.0380117 magnetization Broyden mixing: rms(total) = 0.22356E+02 rms(broyden)= 0.22356E+02 rms(prec ) = 0.22663E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6347 2.1403 2.1403 2.0666 2.0666 1.2574 1.2574 1.1949 1.1949 1.0588 1.0588 0.7504 0.7504 0.5646 0.5646 0.1125 0.5188 0.5188 0.4645 0.4645 0.4916 0.4916 0.2079 0.2079 0.3318 0.3318 0.0985 0.0985 0.1090 0.3206 0.3206 0.2510 0.2510 0.1630 0.1880 0.1880 0.2770 0.2276 0.2276 0.2451 0.2162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -682854.19920656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7218.87088994 PAW double counting = 310418.55444348 -308766.32792636 entropy T*S EENTRO = -0.25086222 eigenvalues EBANDS = -27879.81726854 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 123.35075352 eV energy without entropy = 123.60161574 energy(sigma->0) = 123.43437426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- POTLOK: cpu time 0.1550: real time 0.1550 SETDIJ: cpu time 0.0672: real time 0.0672 EDDAV: cpu time 95.3232: real time 95.3828 DOS: cpu time 0.0039: real time 0.0039 CHARGE: cpu time 0.5441: real time 0.5544 MIXING: cpu time 0.0467: real time 0.0467 -------------------------------------------- LOOP: cpu time 96.1407: real time 96.2105 eigenvalue-minimisations : 8856 total energy-change (2. order) :-0.6659868E+02 (-0.2375163E+02) number of electron 1526.0004624 magnetization augmentation part 278.0773230 magnetization Broyden mixing: rms(total) = 0.20176E+02 rms(broyden)= 0.20174E+02 rms(prec ) = 0.21099E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6200 2.1154 2.1154 2.0166 2.0166 1.2306 1.2306 1.1856 1.1856 1.1433 1.1433 0.7583 0.7583 0.5607 0.5607 0.1323 0.5262 0.5262 0.4728 0.4728 0.4960 0.4960 0.3266 0.3266 0.0426 0.2041 0.2041 0.0917 0.0917 0.1079 0.3203 0.3203 0.2550 0.2550 0.2577 0.2577 0.2201 0.2201 0.1883 0.1883 0.1825 0.2168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -683907.63620519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7236.85712099 PAW double counting = 281126.59301521 -279399.27769302 entropy T*S EENTRO = -0.07185849 eigenvalues EBANDS = -26986.23299453 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 56.75206874 eV energy without entropy = 56.82392724 energy(sigma->0) = 56.77602157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- POTLOK: cpu time 0.1499: real time 0.1498 SETDIJ: cpu time 0.0497: real time 0.0497 EDDAV: cpu time 98.1146: real time 98.1613 DOS: cpu time 0.0031: real time 0.0031 CHARGE: cpu time 0.5356: real time 0.5453 MIXING: cpu time 0.0469: real time 0.0469 -------------------------------------------- LOOP: cpu time 98.9003: real time 98.9566 eigenvalue-minimisations : 9336 total energy-change (2. order) :-0.2966564E+01 (-0.2603856E+01) number of electron 1526.0004618 magnetization augmentation part 278.3702652 magnetization Broyden mixing: rms(total) = 0.20399E+02 rms(broyden)= 0.20399E+02 rms(prec ) = 0.21328E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6014 1.9329 1.9329 1.9836 1.6689 1.6689 1.2472 1.2472 1.1830 1.1830 1.0690 0.7489 0.7489 0.5721 0.5721 0.1251 0.1251 0.5099 0.5099 0.4668 0.4668 0.4952 0.4952 0.0298 0.3359 0.3359 0.0926 0.0926 0.2077 0.2077 0.1279 0.3194 0.3053 0.2679 0.2679 0.2448 0.2448 0.1829 0.1829 0.2264 0.2264 0.1901 0.2165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -683867.87107165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7236.43278844 PAW double counting = 280876.93954565 -279149.51404587 entropy T*S EENTRO = -0.06225820 eigenvalues EBANDS = -27028.66013706 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 53.78550507 eV energy without entropy = 53.84776328 energy(sigma->0) = 53.80625781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- POTLOK: cpu time 0.1635: real time 0.1634 SETDIJ: cpu time 0.0572: real time 0.0571 EDDAV: cpu time 101.2918: real time 101.3417 DOS: cpu time 0.0031: real time 0.0031 CHARGE: cpu time 0.5302: real time 0.5375 MIXING: cpu time 0.0484: real time 0.0484 -------------------------------------------- LOOP: cpu time 102.0946: real time 102.1518 eigenvalue-minimisations : 9712 total energy-change (2. order) : 0.2060656E+01 (-0.1104093E+00) number of electron 1526.0004614 magnetization augmentation part 278.4318254 magnetization Broyden mixing: rms(total) = 0.20230E+02 rms(broyden)= 0.20230E+02 rms(prec ) = 0.21144E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5979 1.9570 1.9570 1.9824 1.6965 1.6965 1.2533 1.2533 1.2557 1.2557 0.8659 0.7548 0.7548 0.5972 0.5972 0.1217 0.1217 0.5248 0.5248 0.4657 0.4657 0.4941 0.4941 0.3511 0.3511 0.1953 0.1953 0.0645 0.0824 0.0954 0.1929 0.1929 0.3389 0.2901 0.2730 0.2730 0.2439 0.2439 0.1769 0.1948 0.1948 0.2258 0.2258 0.2163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -683879.14310551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7235.79142109 PAW double counting = 281661.39646867 -279935.71771020 entropy T*S EENTRO = -0.04771866 eigenvalues EBANDS = -27012.95387858 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 55.84616058 eV energy without entropy = 55.89387924 energy(sigma->0) = 55.86206680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- POTLOK: cpu time 0.1476: real time 0.1475 SETDIJ: cpu time 0.0478: real time 0.0478 EDDAV: cpu time 92.9277: real time 92.9986 DOS: cpu time 0.0031: real time 0.0031 CHARGE: cpu time 0.5272: real time 0.5367 MIXING: cpu time 0.0496: real time 0.0496 -------------------------------------------- LOOP: cpu time 93.7035: real time 93.7838 eigenvalue-minimisations : 8592 total energy-change (2. order) : 0.5956381E+01 (-0.8598192E-01) number of electron 1526.0004637 magnetization augmentation part 278.2097784 magnetization Broyden mixing: rms(total) = 0.19605E+02 rms(broyden)= 0.19605E+02 rms(prec ) = 0.20565E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6000 1.9608 1.9608 1.9825 1.8238 1.8238 1.2471 1.2471 1.1644 1.1644 0.4223 0.9311 0.7503 0.7503 0.6264 0.6264 0.5046 0.5046 0.4958 0.4958 0.4458 0.4458 0.0065 0.2976 0.2976 0.3314 0.3314 0.0728 0.0728 0.3501 0.2319 0.2319 0.1051 0.2842 0.2615 0.2615 0.2489 0.2489 0.2132 0.2132 0.1602 0.1999 0.1999 0.1905 0.2169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -683915.70983914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7235.05176706 PAW double counting = 283878.16121664 -282155.74169426 entropy T*S EENTRO = -0.06059102 eigenvalues EBANDS = -26966.41900166 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 61.80254139 eV energy without entropy = 61.86313242 energy(sigma->0) = 61.82273840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- POTLOK: cpu time 0.1720: real time 0.1719 SETDIJ: cpu time 0.0576: real time 0.0576 EDDAV: cpu time 96.9154: real time 96.9677 DOS: cpu time 0.0029: real time 0.0029 CHARGE: cpu time 0.6255: real time 0.6345 MIXING: cpu time 0.0513: real time 0.0512 -------------------------------------------- LOOP: cpu time 97.8251: real time 97.8864 eigenvalue-minimisations : 9104 total energy-change (2. order) : 0.4406051E+01 (-0.4590344E-01) number of electron 1526.0004624 magnetization augmentation part 278.2993107 magnetization Broyden mixing: rms(total) = 0.19360E+02 rms(broyden)= 0.19360E+02 rms(prec ) = 0.20252E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6524 2.6031 2.2119 2.0371 1.8178 1.8178 1.3790 1.2145 1.2145 0.8990 0.8990 0.8757 0.7309 0.7309 0.4833 0.4833 0.5229 0.5229 0.5118 0.4639 0.3851 0.3851 0.1984 0.1984 0.0802 0.1142 0.1142 0.1030 0.3057 0.3057 0.1460 0.2852 0.2852 0.1874 0.1874 0.2343 0.2343 0.2604 0.2384 0.2116 0.2147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -683874.87213039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7234.59773741 PAW double counting = 285208.96136172 -283488.45986139 entropy T*S EENTRO = -0.02390558 eigenvalues EBANDS = -27000.51529309 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 66.20859246 eV energy without entropy = 66.23249804 energy(sigma->0) = 66.21656099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- POTLOK: cpu time 0.1417: real time 0.1417 SETDIJ: cpu time 0.0530: real time 0.0530 EDDAV: cpu time 90.8011: real time 90.8540 DOS: cpu time 0.0033: real time 0.0033 CHARGE: cpu time 0.5233: real time 0.5305 MIXING: cpu time 0.0446: real time 0.0446 -------------------------------------------- LOOP: cpu time 91.5674: real time 91.6275 eigenvalue-minimisations : 8304 total energy-change (2. order) : 0.6610871E+02 (-0.2640810E+02) number of electron 1526.0004778 magnetization augmentation part 279.0569844 magnetization Broyden mixing: rms(total) = 0.99725E+01 rms(broyden)= 0.99694E+01 rms(prec ) = 0.10455E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6578 2.6183 1.8360 1.8360 2.2138 1.9616 1.9616 1.1651 1.1651 0.8348 0.8348 0.8512 0.8512 0.6780 0.6780 0.4827 0.4827 0.5483 0.4786 0.4240 0.4240 0.3978 0.3978 0.1951 0.1951 0.1070 0.1070 0.0830 0.0977 0.2983 0.2983 0.1463 0.2841 0.2841 0.1917 0.1917 0.2174 0.2174 0.2607 0.2377 0.2154 0.2206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -683815.60591943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7213.98804859 PAW double counting = 357020.50720520 -355380.18733429 entropy T*S EENTRO = -0.02787740 eigenvalues EBANDS = -26892.87750152 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 132.31730491 eV energy without entropy = 132.34518232 energy(sigma->0) = 132.32659738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- POTLOK: cpu time 0.1467: real time 0.1467 SETDIJ: cpu time 0.0530: real time 0.0530 EDDAV: cpu time 97.6945: real time 97.7555 DOS: cpu time 0.0030: real time 0.0030 CHARGE: cpu time 0.5505: real time 0.5608 MIXING: cpu time 0.0499: real time 0.0499 -------------------------------------------- LOOP: cpu time 98.4982: real time 98.5693 eigenvalue-minimisations : 9136 total energy-change (2. order) : 0.9045766E+01 (-0.3842725E+01) number of electron 1526.0004868 magnetization augmentation part 280.0165354 magnetization Broyden mixing: rms(total) = 0.87413E+01 rms(broyden)= 0.87408E+01 rms(prec ) = 0.89226E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6538 2.6344 2.2018 1.9975 1.9975 1.8147 1.8147 1.1824 1.1824 0.7758 0.7758 0.8763 0.8763 0.7326 0.7326 0.6034 0.4808 0.4808 0.4689 0.4689 0.4431 0.3856 0.3856 0.2006 0.2006 0.1094 0.1094 0.0797 0.0968 0.3233 0.3233 0.1432 0.1432 0.2708 0.2708 0.2080 0.2080 0.2738 0.2675 0.2518 0.2385 0.2098 0.2177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -683500.96746698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7213.10363596 PAW double counting = 355408.55444492 -353766.51538242 entropy T*S EENTRO = 0.01980330 eigenvalues EBANDS = -27199.35264739 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 141.36307115 eV energy without entropy = 141.34326785 energy(sigma->0) = 141.35647005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- POTLOK: cpu time 0.1556: real time 0.1555 SETDIJ: cpu time 0.0558: real time 0.0558 EDDAV: cpu time 99.9256: real time 99.9865 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.7584: real time 0.7672 MIXING: cpu time 0.0630: real time 0.0630 -------------------------------------------- LOOP: cpu time 100.9630: real time 101.0327 eigenvalue-minimisations : 9352 total energy-change (2. order) : 0.2063417E+01 (-0.7888619E+00) number of electron 1526.0004880 magnetization augmentation part 280.1406374 magnetization Broyden mixing: rms(total) = 0.81952E+01 rms(broyden)= 0.81951E+01 rms(prec ) = 0.83926E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6492 2.6857 2.2145 1.9949 1.9949 1.8202 1.8202 1.1967 1.1967 0.8854 0.8854 0.7207 0.7207 0.7876 0.7876 0.6332 0.4702 0.4702 0.4785 0.4785 0.3999 0.3999 0.4304 0.2658 0.2658 0.0683 0.0683 0.0787 0.1278 0.1278 0.3284 0.3284 0.2875 0.2875 0.1486 0.1887 0.1887 0.2713 0.2713 0.2505 0.2444 0.2049 0.2230 0.2158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -683455.24106503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7213.45689758 PAW double counting = 354453.50539101 -352807.37275753 entropy T*S EENTRO = 0.05421294 eigenvalues EBANDS = -27247.49687445 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 143.42648830 eV energy without entropy = 143.37227536 energy(sigma->0) = 143.40841732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- POTLOK: cpu time 0.1529: real time 0.1528 SETDIJ: cpu time 0.0711: real time 0.0710 EDDAV: cpu time 96.8486: real time 96.9125 DOS: cpu time 0.0032: real time 0.0032 CHARGE: cpu time 0.5242: real time 0.5337 MIXING: cpu time 0.0522: real time 0.0522 -------------------------------------------- LOOP: cpu time 97.6525: real time 97.7259 eigenvalue-minimisations : 9032 total energy-change (2. order) : 0.1725713E+01 (-0.1549478E+00) number of electron 1526.0004842 magnetization augmentation part 280.1019746 magnetization Broyden mixing: rms(total) = 0.79732E+01 rms(broyden)= 0.79731E+01 rms(prec ) = 0.81096E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6527 2.6999 2.2173 1.9981 1.9981 1.8248 1.8248 1.1959 1.1959 0.7685 0.7685 0.8848 0.8848 0.8339 0.8339 0.6264 0.5496 0.5496 0.4824 0.4824 0.4240 0.4240 0.4539 0.3660 0.3660 0.1880 0.1880 0.1041 0.1041 0.0785 0.1002 0.3110 0.3110 0.1515 0.1515 0.2361 0.2361 0.2748 0.2748 0.2457 0.2457 0.2291 0.2108 0.2108 0.2145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 490400.04867323 -Hartree energ DENC = -683423.55915503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7213.61600315 PAW double counting = 354121.20863665 -352473.17869187 entropy T*S EENTRO = -0.06763019 eigenvalues EBANDS = -27279.38764514 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 145.15220135 eV energy without entropy = 145.21983153 energy(sigma->0) = 145.17474474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- POTLOK: cpu time 0.1508: real time 0.1508 SETDIJ: cpu time 0.3230: real time 0.3229 EDDAV: cpu time 95.9037: real time 95.9535 DOS: cpu time 0.0039: real time 0.0039 -------------------------------------------- LOOP: cpu time 96.3819: real time 96.4316 eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.8378209E+00 (-0.3692006E+00) number 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- CHARGE: cpu time 0.5442: real time 0.5542 FORLOC: cpu time 0.1569: real time 0.1568 FORNL : cpu time 11.6090: real time 11.6091 STRESS: cpu time 33.2459: real time 33.2434 FORCOR: cpu time 0.3169: real time 0.3168 FORHAR: cpu time 0.1949: real time 0.1949 MIXING: cpu time 0.0497: real time 0.0497 OFIELD: cpu time 0.0000: real time 0.0000 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 8581.08345 8581.08345 8581.08345 Ewald 597296.00586597892.26579************ 734.35196 2021.86923 -1862.86340 Hartree659949.60513660110.63246************ 553.69008 732.98431 -661.44330 E(xc) -7416.42677 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10.47406 0.132728 -0.004984 0.108223 7.04210 7.05282 5.77562 0.489094 -0.209549 0.198946 9.21319 9.28081 23.31672 -15.372391 -9.933750 10.018701 7.04210 7.05282 15.17238 0.125668 0.174459 0.084804 8.60821 8.61893 13.60627 -0.024276 -0.116422 0.351587 7.04210 7.05282 12.04016 -0.039662 -0.019148 0.585383 8.60821 8.61893 16.73849 0.149767 0.092245 -0.217428 6.63600 6.46863 21.24065 20.730900 28.864495 -6.509527 8.60821 8.61893 7.34182 0.153997 0.104694 -0.885961 7.04210 7.05282 8.90795 -0.004172 0.005259 -0.380665 8.60821 8.61893 19.87071 -1.542094 24.627933 -1.772065 7.04210 7.05282 18.30460 -3.005439 3.491605 -4.863011 8.60821 8.61893 10.47406 0.092924 -0.017352 0.034601 0.12436 1.44129 25.19335 -3.082448 1.668104 6.108298 ----------------------------------------------------------------------------------- total drift: -3.878449 3.519265 11.992957 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = 145.9900222001 eV energy without entropy= 145.8911587484 energy(sigma->0) = 145.95706772 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.2020: real time 0.2019 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 7618.7805: real time 7623.2240 4ORBIT: cpu time 0.0000: real time 0.0000 volume of typ 1: 39.1 % volume of typ 2: 0.5 % total charge # of ion s p d tot ------------------------------------------ 1 2.145 5.871 3.363 11.379 2 2.159 5.983 4.613 12.754 3 2.176 6.007 3.505 11.687 4 2.176 6.003 3.520 11.699 5 2.173 5.995 3.341 11.509 6 2.175 6.001 3.503 11.679 7 2.203 6.098 4.905 13.206 8 2.171 5.978 3.273 11.422 9 2.172 5.993 3.468 11.633 10 2.179 6.006 3.934 12.119 11 2.171 5.984 3.399 11.554 12 2.169 5.990 3.229 11.388 13 2.150 5.877 3.684 11.711 14 2.204 5.893 4.050 12.147 15 2.175 6.004 3.465 11.644 16 2.177 6.003 3.546 11.726 17 2.173 5.995 3.326 11.495 18 2.174 5.998 3.524 11.696 19 2.239 6.140 4.771 13.150 20 2.171 5.976 3.265 11.411 21 2.171 5.993 3.484 11.649 22 2.145 5.904 3.459 11.508 23 2.172 5.987 3.468 11.627 24 2.170 5.990 3.251 11.411 25 2.142 5.867 3.173 11.181 26 2.151 5.940 4.349 12.440 27 2.175 6.004 3.499 11.678 28 2.178 6.002 3.581 11.760 29 2.174 5.997 3.366 11.536 30 2.175 6.002 3.620 11.797 31 2.365 6.462 5.562 14.390 32 2.171 5.975 3.303 11.448 33 2.172 5.993 3.470 11.636 34 2.137 5.906 3.420 11.463 35 2.183 6.005 3.640 11.828 36 2.170 5.991 3.257 11.417 37 2.135 5.859 2.726 10.720 38 2.081 5.809 1.766 9.655 39 2.175 6.003 3.504 11.682 40 2.176 6.003 3.550 11.729 41 2.174 5.997 3.371 11.542 42 2.175 5.995 3.534 11.704 43 2.342 6.429 5.433 14.204 44 2.172 5.978 3.335 11.485 45 2.173 5.994 3.460 11.628 46 2.335 6.335 4.888 13.559 47 2.185 6.007 3.712 11.904 48 2.170 5.989 3.230 11.388 49 2.139 5.865 3.019 11.023 50 2.241 6.109 5.012 13.362 51 2.177 6.003 3.519 11.699 52 2.176 6.001 3.545 11.722 53 2.174 5.997 3.356 11.526 54 2.181 5.989 3.517 11.686 55 2.208 6.033 4.093 12.334 56 2.171 5.976 3.292 11.438 57 2.173 5.994 3.465 11.632 58 2.224 6.069 4.018 12.311 59 2.177 6.008 3.511 11.696 60 2.169 5.989 3.220 11.379 61 2.133 5.856 2.606 10.594 62 2.201 5.906 4.168 12.276 63 2.174 6.003 3.510 11.687 64 2.177 6.003 3.554 11.734 65 2.173 5.997 3.350 11.520 66 2.173 5.996 3.485 11.653 67 2.182 5.986 3.584 11.751 68 2.171 5.974 3.304 11.449 69 2.174 5.994 3.464 11.632 70 2.144 5.903 3.431 11.479 71 2.171 5.977 3.308 11.457 72 2.169 5.990 3.239 11.398 73 2.142 5.866 3.184 11.192 74 2.156 5.765 3.946 11.867 75 2.175 6.003 3.464 11.643 76 2.176 6.002 3.526 11.704 77 2.173 5.995 3.317 11.484 78 2.173 5.986 3.453 11.613 79 2.244 6.147 4.810 13.200 80 2.173 5.981 3.309 11.463 81 2.172 5.994 3.455 11.621 82 2.270 6.230 4.892 13.392 83 2.169 5.982 3.376 11.527 84 2.169 5.989 3.237 11.395 85 2.147 5.872 3.492 11.511 86 2.092 5.817 2.705 10.615 87 2.178 6.001 3.491 11.670 88 2.176 6.003 3.544 11.723 89 2.172 5.993 3.286 11.451 90 2.176 5.996 3.543 11.715 91 2.361 5.708 7.312 15.381 92 2.172 5.979 3.300 11.451 93 2.171 5.992 3.434 11.597 94 2.354 6.362 5.025 13.742 95 2.335 5.668 7.171 15.174 96 2.170 5.989 3.227 11.385 97 2.139 5.862 3.011 11.013 98 2.150 5.948 4.563 12.660 99 2.177 6.003 3.518 11.698 100 2.176 6.003 3.535 11.714 101 2.173 5.997 3.350 11.521 102 2.174 6.001 3.500 11.675 103 2.219 6.077 4.347 12.644 104 2.172 5.979 3.315 11.466 105 2.173 5.994 3.453 11.620 106 2.177 6.002 3.949 12.127 107 2.179 6.008 3.536 11.723 108 2.169 5.990 3.235 11.394 109 1.126 1.068 9.931 12.126 -------------------------------------------------- tot 236.83 648.08 405.40 1290.32 total amount of memory used by VASP MPI-rank0 436004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 22851. kBytes fftplans : 10400. kBytes grid : 22187. kBytes one-center: 1695. kBytes wavefun : 348871. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 7796.837 User time (sec): 6620.283 System time (sec): 1176.554 Elapsed time (sec): 7820.443 Maximum memory used (kb): 907632. Average memory used (kb): 0. Minor page faults: 916239 Major page faults: 0 Voluntary context switches: 100408