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 0.289 0.272 0.808- 38 2.50 55 2.63 14 2.90 19 2.91 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 0.250 0.250 0.473- 17 2.71 53 2.71 41 2.71 5 2.71 51 2.71 15 2.71 39 2.71 3 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 0.250 0.250 0.581- 15 2.71 51 2.71 39 2.71 3 2.71 23 2.71 59 2.71 11 2.71 47 2.71 7 0.085 0.081 0.747- 26 2.49 34 2.73 106 2.75 10 2.75 82 2.78 74 2.92 43 3.11 31 3.12 8 0.250 0.250 0.255- 21 2.71 57 2.71 45 2.71 9 2.71 49 2.71 13 2.71 37 2.71 1 2.71 9 0.083 0.084 0.310- 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 0.250 0.250 0.690- 23 2.71 59 2.71 47 2.71 11 2.71 55 2.71 7 2.75 19 2.85 43 3.05 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 0.250 0.250 0.364- 21 2.71 57 2.71 45 2.71 9 2.71 53 2.71 17 2.71 41 2.71 5 2.71 13 0.083 0.417 0.201- 92 2.71 20 2.71 80 2.71 8 2.71 14 0.257 0.579 0.799- 109 2.31 31 2.52 19 2.60 55 2.82 2 2.90 50 3.00 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 0.250 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 0.250 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 0.083 0.424 0.751- 14 2.60 74 2.65 86 2.76 94 2.78 22 2.78 82 2.85 10 2.85 2 2.91 20 0.250 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 0.310- 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 0.250 0.584 0.690- 31 2.47 23 2.71 59 2.71 35 2.71 71 2.71 19 2.78 55 2.83 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 0.250 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 0.750 0.201- 104 2.71 92 2.71 32 2.71 20 2.71 26 0.260 0.907 0.779- 43 2.05 31 2.06 7 2.49 34 2.55 109 2.85 27 0.083 0.750 0.527- 102 2.71 90 2.71 30 2.71 18 2.71 100 2.71 88 2.71 28 2.71 16 2.71 28 0.250 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 0.750 0.418- 100 2.71 88 2.71 28 2.71 16 2.71 108 2.71 96 2.71 36 2.71 24 2.71 30 0.250 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 0.141 0.755 0.745- 26 2.06 34 2.42 22 2.47 14 2.52 86 2.93 106 3.05 94 3.09 7 3.12 32 0.250 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 0.750 0.310- 108 2.71 96 2.71 36 2.71 24 2.71 104 2.71 92 2.71 32 2.71 20 2.71 34 0.250 0.917 0.690- 43 2.42 31 2.42 26 2.55 11 2.71 47 2.71 35 2.71 71 2.71 7 2.73 35 0.083 0.750 0.636- 106 2.71 94 2.71 34 2.71 22 2.71 102 2.71 90 2.71 30 2.71 18 2.71 36 0.250 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 0.552 0.240 0.803- 2 2.50 55 2.60 91 2.73 79 2.77 43 2.93 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 0.250 0.473- 53 2.71 41 2.71 89 2.71 77 2.71 51 2.71 39 2.71 87 2.71 75 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 0.250 0.581- 51 2.71 39 2.71 87 2.71 75 2.71 59 2.71 47 2.71 95 2.71 83 2.71 43 0.412 0.025 0.745- 26 2.05 34 2.42 70 2.47 62 2.52 38 2.93 10 3.05 46 3.09 7 3.11 44 0.583 0.250 0.255- 57 2.71 45 2.71 93 2.71 81 2.71 49 2.71 37 2.71 85 2.71 73 2.71 45 0.416 0.084 0.310- 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 0.250 0.690- 55 2.54 59 2.71 47 2.71 95 2.71 83 2.71 79 2.78 91 3.09 43 3.09 47 0.416 0.084 0.636- 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 0.250 0.364- 57 2.71 45 2.71 93 2.71 81 2.71 53 2.71 41 2.71 89 2.71 77 2.71 49 0.416 0.417 0.201- 56 2.71 20 2.71 44 2.71 8 2.71 50 0.572 0.594 0.784- 109 1.33 91 2.24 55 2.50 103 2.50 58 2.70 14 3.00 62 3.00 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- 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 0.432 0.406 0.743- 50 2.50 46 2.54 38 2.60 2 2.63 58 2.66 10 2.71 14 2.82 22 2.83 91 2.94 109 3.03 59 3.08 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 0.310- 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- 103 2.66 55 2.66 50 2.70 59 2.71 95 2.71 71 2.71 107 2.71 91 2.95 109 3.20 59 0.416 0.417 0.636- 58 2.71 22 2.71 46 2.71 10 2.71 54 2.71 18 2.71 42 2.71 6 2.71 55 3.08 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 0.750 0.201- 68 2.71 56 2.71 32 2.71 20 2.71 62 0.589 0.910 0.799- 109 2.33 43 2.52 79 2.60 103 2.82 98 2.89 50 3.00 63 0.416 0.750 0.527- 66 2.71 54 2.71 30 2.71 18 2.71 64 2.71 52 2.71 28 2.71 16 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 0.750 0.418- 64 2.71 52 2.71 28 2.71 16 2.71 72 2.71 60 2.71 36 2.71 24 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 0.559 0.604 0.061- 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 0.750 0.310- 72 2.71 60 2.71 36 2.71 24 2.71 68 2.71 56 2.71 32 2.71 20 2.71 70 0.583 0.917 0.690- 43 2.47 47 2.71 83 2.71 71 2.71 107 2.71 79 2.78 103 2.83 71 0.416 0.750 0.636- 70 2.71 58 2.71 34 2.71 22 2.71 66 2.71 54 2.71 30 2.71 18 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 0.750 0.084 0.201- 68 2.71 104 2.71 80 2.71 44 2.71 74 0.895 0.271 0.798- 91 2.32 79 2.64 19 2.65 7 2.92 82 3.11 75 0.750 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 0.250 0.473- 17 2.71 5 2.71 89 2.71 77 2.71 15 2.71 3 2.71 87 2.71 75 2.71 77 0.750 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 0.250 0.581- 15 2.71 3 2.71 87 2.71 75 2.71 23 2.71 11 2.71 95 2.71 83 2.71 79 0.743 0.084 0.751- 62 2.60 74 2.64 38 2.77 46 2.78 70 2.78 82 2.85 106 2.85 98 2.91 80 0.916 0.250 0.255- 21 2.71 9 2.71 93 2.71 81 2.71 13 2.71 1 2.71 85 2.71 73 2.71 81 0.750 0.084 0.310- 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 0.250 0.690- 23 2.71 11 2.71 95 2.71 83 2.71 7 2.78 79 2.85 19 2.85 74 3.11 83 0.750 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 0.250 0.364- 21 2.71 9 2.71 93 2.71 81 2.71 17 2.71 5 2.71 89 2.71 77 2.71 85 0.750 0.417 0.201- 56 2.71 92 2.71 80 2.71 44 2.71 86 0.927 0.614 0.803- 98 2.51 103 2.60 91 2.72 19 2.76 31 2.93 87 0.750 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 0.750 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 0.736 0.431 0.765- 50 2.24 74 2.32 86 2.72 38 2.73 103 2.93 55 2.94 58 2.95 94 3.09 46 3.09 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 0.750 0.417 0.310- 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- 103 2.54 23 2.71 95 2.71 35 2.71 107 2.71 19 2.78 91 3.09 31 3.09 95 0.750 0.417 0.636- 58 2.71 94 2.71 82 2.71 46 2.71 90 2.71 54 2.71 78 2.71 42 2.71 96 0.916 0.584 0.364- 21 2.71 93 2.71 33 2.71 105 2.71 17 2.71 89 2.71 29 2.71 101 2.71 97 0.750 0.750 0.201- 68 2.71 104 2.71 92 2.71 56 2.71 98 0.894 0.878 0.808- 86 2.51 103 2.63 62 2.89 79 2.91 99 0.750 0.750 0.527- 66 2.71 102 2.71 90 2.71 54 2.71 100 2.71 64 2.71 88 2.71 52 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 0.750 0.750 0.418- 64 2.71 100 2.71 88 2.71 52 2.71 72 2.71 108 2.71 60 2.71 96 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 0.760 0.735 0.743- 50 2.50 94 2.54 86 2.60 98 2.63 58 2.66 106 2.71 62 2.82 70 2.83 91 2.93 109 3.04 107 3.08 104 0.916 0.917 0.255- 9 2.71 81 2.71 33 2.71 105 2.71 1 2.71 73 2.71 25 2.71 97 2.71 105 0.750 0.750 0.310- 72 2.71 108 2.71 96 2.71 60 2.71 104 2.71 68 2.71 92 2.71 56 2.71 106 0.916 0.917 0.690- 11 2.71 83 2.71 35 2.71 107 2.71 103 2.71 7 2.75 79 2.85 31 3.05 107 0.750 0.750 0.636- 70 2.71 106 2.71 94 2.71 58 2.71 102 2.71 66 2.71 90 2.71 54 2.71 103 3.08 108 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 0.473 0.693 0.789- 50 1.33 14 2.31 62 2.33 26 2.85 55 3.03 103 3.04 58 3.20 ----------------------------------------------------------------------------- | | | 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) 0.083046250 0.083616580 0.200716290 0.288746960 0.272198760 0.807670220 0.083046250 0.083616580 0.527068540 0.249712920 0.250283250 0.472677120 0.083046250 0.083616580 0.418285710 0.249712920 0.250283250 0.581459950 0.085378660 0.081251460 0.746950160 0.249712920 0.250283250 0.255110830 0.083046250 0.083616580 0.309502880 0.249712920 0.250283250 0.690242780 0.083046250 0.083616580 0.635851370 0.249712920 0.250283250 0.363894290 0.083046250 0.416949920 0.200716290 0.257294040 0.578516030 0.799365070 0.083046250 0.416949920 0.527068540 0.249712920 0.583616580 0.472677120 0.083046250 0.416949920 0.418285710 0.249712920 0.583616580 0.581459950 0.082830640 0.423723870 0.750617380 0.249712920 0.583616580 0.255110830 0.083046250 0.416949920 0.309502880 0.249712920 0.583616580 0.690242780 0.083046250 0.416949920 0.635851370 0.249712920 0.583616580 0.363894290 0.083046250 0.750283250 0.200716290 0.259973930 0.906876040 0.778817380 0.083046250 0.750283250 0.527068540 0.249712920 0.916949920 0.472677120 0.083046250 0.750283250 0.418285710 0.249712920 0.916949920 0.581459950 0.141429090 0.754553420 0.745209120 0.249712920 0.916949920 0.255110830 0.083046250 0.750283250 0.309502880 0.249712920 0.916949920 0.690242780 0.083046250 0.750283250 0.635851370 0.249712920 0.916949920 0.363894290 0.416379590 0.083616580 0.200716290 0.552303640 0.239813960 0.803105680 0.416379590 0.083616580 0.527068540 0.583046250 0.250283250 0.472677120 0.416379590 0.083616580 0.418285710 0.583046250 0.250283250 0.581459950 0.411931400 0.025176030 0.745045510 0.583046250 0.250283250 0.255110830 0.416379590 0.083616580 0.309502880 0.583046250 0.250283250 0.690242780 0.416379590 0.083616580 0.635851370 0.583046250 0.250283250 0.363894290 0.416379590 0.416949920 0.200716290 0.572077350 0.594258960 0.783781730 0.416379590 0.416949920 0.527068540 0.583046250 0.583616580 0.472677120 0.416379590 0.416949920 0.418285710 0.583046250 0.583616580 0.581459950 0.431940820 0.406483060 0.742679350 0.583046250 0.583616580 0.255110830 0.416379590 0.416949920 0.309502880 0.583046250 0.583616580 0.690242780 0.416379590 0.416949920 0.635851370 0.583046250 0.583616580 0.363894290 0.416379590 0.750283250 0.200716290 0.588504060 0.909814940 0.799218240 0.416379590 0.750283250 0.527068540 0.583046250 0.916949920 0.472677120 0.416379590 0.750283250 0.418285710 0.583046250 0.916949920 0.581459950 0.559309320 0.604115970 0.061474270 0.583046250 0.916949920 0.255110830 0.416379590 0.750283250 0.309502880 0.583046250 0.916949920 0.690242780 0.416379590 0.750283250 0.635851370 0.583046250 0.916949920 0.363894290 0.749712920 0.083616580 0.200716290 0.895226410 0.271389000 0.797739950 0.749712920 0.083616580 0.527068540 0.916379590 0.250283250 0.472677120 0.749712920 0.083616580 0.418285710 0.916379590 0.250283250 0.581459950 0.743104410 0.083981220 0.750555280 0.916379590 0.250283250 0.255110830 0.749712920 0.083616580 0.309502880 0.916379590 0.250283250 0.690242780 0.749712920 0.083616580 0.635851370 0.916379590 0.250283250 0.363894290 0.749712920 0.416949920 0.200716290 0.926746480 0.613949800 0.803007720 0.749712920 0.416949920 0.527068540 0.916379590 0.583616580 0.472677120 0.749712920 0.416949920 0.418285710 0.916379590 0.583616580 0.581459950 0.736024960 0.431004540 0.764712060 0.916379590 0.583616580 0.255110830 0.749712920 0.416949920 0.309502880 0.916379590 0.583616580 0.690242780 0.749712920 0.416949920 0.635851370 0.916379590 0.583616580 0.363894290 0.749712920 0.750283250 0.200716290 0.893711310 0.878075340 0.807824680 0.749712920 0.750283250 0.527068540 0.916379590 0.916949920 0.472677120 0.749712920 0.750283250 0.418285710 0.916379590 0.916949920 0.581459950 0.760247880 0.734600950 0.742667190 0.916379590 0.916949920 0.255110830 0.749712920 0.750283250 0.309502880 0.916379590 0.916949920 0.690242780 0.749712920 0.750283250 0.635851370 0.916379590 0.916949920 0.363894290 0.472557040 0.693110270 0.789032850 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 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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) 0.08304625 0.08361658 0.20071629 0.28874696 0.27219876 0.80767022 0.08304625 0.08361658 0.52706854 0.24971292 0.25028325 0.47267712 0.08304625 0.08361658 0.41828571 0.24971292 0.25028325 0.58145995 0.08537866 0.08125146 0.74695016 0.24971292 0.25028325 0.25511083 0.08304625 0.08361658 0.30950288 0.24971292 0.25028325 0.69024278 0.08304625 0.08361658 0.63585137 0.24971292 0.25028325 0.36389429 0.08304625 0.41694992 0.20071629 0.25729404 0.57851603 0.79936507 0.08304625 0.41694992 0.52706854 0.24971292 0.58361658 0.47267712 0.08304625 0.41694992 0.41828571 0.24971292 0.58361658 0.58145995 0.08283064 0.42372387 0.75061738 0.24971292 0.58361658 0.25511083 0.08304625 0.41694992 0.30950288 0.24971292 0.58361658 0.69024278 0.08304625 0.41694992 0.63585137 0.24971292 0.58361658 0.36389429 0.08304625 0.75028325 0.20071629 0.25997393 0.90687604 0.77881738 0.08304625 0.75028325 0.52706854 0.24971292 0.91694992 0.47267712 0.08304625 0.75028325 0.41828571 0.24971292 0.91694992 0.58145995 0.14142909 0.75455342 0.74520912 0.24971292 0.91694992 0.25511083 0.08304625 0.75028325 0.30950288 0.24971292 0.91694992 0.69024278 0.08304625 0.75028325 0.63585137 0.24971292 0.91694992 0.36389429 0.41637959 0.08361658 0.20071629 0.55230364 0.23981396 0.80310568 0.41637959 0.08361658 0.52706854 0.58304625 0.25028325 0.47267712 0.41637959 0.08361658 0.41828571 0.58304625 0.25028325 0.58145995 0.41193140 0.02517603 0.74504551 0.58304625 0.25028325 0.25511083 0.41637959 0.08361658 0.30950288 0.58304625 0.25028325 0.69024278 0.41637959 0.08361658 0.63585137 0.58304625 0.25028325 0.36389429 0.41637959 0.41694992 0.20071629 0.57207735 0.59425896 0.78378173 0.41637959 0.41694992 0.52706854 0.58304625 0.58361658 0.47267712 0.41637959 0.41694992 0.41828571 0.58304625 0.58361658 0.58145995 0.43194082 0.40648306 0.74267935 0.58304625 0.58361658 0.25511083 0.41637959 0.41694992 0.30950288 0.58304625 0.58361658 0.69024278 0.41637959 0.41694992 0.63585137 0.58304625 0.58361658 0.36389429 0.41637959 0.75028325 0.20071629 0.58850406 0.90981494 0.79921824 0.41637959 0.75028325 0.52706854 0.58304625 0.91694992 0.47267712 0.41637959 0.75028325 0.41828571 0.58304625 0.91694992 0.58145995 0.55930932 0.60411597 0.06147427 0.58304625 0.91694992 0.25511083 0.41637959 0.75028325 0.30950288 0.58304625 0.91694992 0.69024278 0.41637959 0.75028325 0.63585137 0.58304625 0.91694992 0.36389429 0.74971292 0.08361658 0.20071629 0.89522641 0.27138900 0.79773995 0.74971292 0.08361658 0.52706854 0.91637959 0.25028325 0.47267712 0.74971292 0.08361658 0.41828571 0.91637959 0.25028325 0.58145995 0.74310441 0.08398122 0.75055528 0.91637959 0.25028325 0.25511083 0.74971292 0.08361658 0.30950288 0.91637959 0.25028325 0.69024278 0.74971292 0.08361658 0.63585137 0.91637959 0.25028325 0.36389429 0.74971292 0.41694992 0.20071629 0.92674648 0.61394980 0.80300772 0.74971292 0.41694992 0.52706854 0.91637959 0.58361658 0.47267712 0.74971292 0.41694992 0.41828571 0.91637959 0.58361658 0.58145995 0.73602496 0.43100454 0.76471206 0.91637959 0.58361658 0.25511083 0.74971292 0.41694992 0.30950288 0.91637959 0.58361658 0.69024278 0.74971292 0.41694992 0.63585137 0.91637959 0.58361658 0.36389429 0.74971292 0.75028325 0.20071629 0.89371131 0.87807534 0.80782468 0.74971292 0.75028325 0.52706854 0.91637959 0.91694992 0.47267712 0.74971292 0.75028325 0.41828571 0.91637959 0.91694992 0.58145995 0.76024788 0.73460095 0.74266719 0.91637959 0.91694992 0.25511083 0.74971292 0.75028325 0.30950288 0.91637959 0.91694992 0.69024278 0.74971292 0.75028325 0.63585137 0.91637959 0.91694992 0.36389429 0.47255704 0.69311027 0.78903285 position of ions in cartesian coordinates (Angst): 0.78035738 0.78571657 5.77928435 2.71325701 2.55775920 23.25549095 0.78035738 0.78571657 15.17604259 2.34646741 2.35182660 13.60993412 0.78035738 0.78571657 12.04382593 2.34646741 2.35182660 16.74215078 0.80227424 0.76349234 21.50716004 2.34646741 2.35182660 7.34548266 0.78035738 0.78571657 8.91160927 2.34646741 2.35182660 19.87436744 0.78035738 0.78571657 18.30825925 2.34646741 2.35182660 10.47771746 0.78035738 3.91793664 5.77928435 2.41770461 5.43611844 23.01635827 0.78035738 3.91793664 15.17604259 2.34646741 5.48404657 13.60993412 0.78035738 3.91793664 12.04382593 2.34646741 5.48404657 16.74215078 0.77833136 3.98158914 21.61275141 2.34646741 5.48404657 7.34548266 0.78035738 3.91793664 8.91160927 2.34646741 5.48404657 19.87436744 0.78035738 3.91793664 18.30825925 2.34646741 5.48404657 10.47771746 0.78035738 7.05015660 5.77928435 2.44288663 8.52160581 22.42472247 0.78035738 7.05015660 15.17604259 2.34646741 8.61626664 13.60993412 0.78035738 7.05015660 12.04382593 2.34646741 8.61626664 16.74215078 1.32896107 7.09028194 21.45702975 2.34646741 8.61626664 7.34548266 0.78035738 7.05015660 8.91160927 2.34646741 8.61626664 19.87436744 0.78035738 7.05015660 18.30825925 2.34646741 8.61626664 10.47771746 3.91257744 0.78571657 5.77928435 5.18980952 2.25345025 23.12406278 3.91257744 0.78571657 15.17604259 5.47868738 2.35182660 13.60993412 3.91257744 0.78571657 12.04382593 5.47868738 2.35182660 16.74215078 3.87077931 0.23657059 21.45231888 5.47868738 2.35182660 7.34548266 3.91257744 0.78571657 8.91160927 5.47868738 2.35182660 19.87436744 3.91257744 0.78571657 18.30825925 5.47868738 2.35182660 10.47771746 3.91257744 3.91793664 5.77928435 5.37561635 5.58404940 22.56766249 3.91257744 3.91793664 15.17604259 5.47868738 5.48404657 13.60993412 3.91257744 3.91793664 12.04382593 5.47868738 5.48404657 16.74215078 4.05880103 3.81958311 21.38418933 5.47868738 5.48404657 7.34548266 3.91257744 3.91793664 8.91160927 5.47868738 5.48404657 19.87436744 3.91257744 3.91793664 18.30825925 5.47868738 5.48404657 10.47771746 3.91257744 7.05015660 5.77928435 5.52997256 8.54922165 23.01213055 3.91257744 7.05015660 15.17604259 5.47868738 8.61626664 13.60993412 3.91257744 7.05015660 12.04382593 5.47868738 8.61626664 16.74215078 5.25563951 5.67667237 1.77004710 5.47868738 8.61626664 7.34548266 3.91257744 7.05015660 8.91160927 5.47868738 8.61626664 19.87436744 3.91257744 7.05015660 18.30825925 5.47868738 8.61626664 10.47771746 7.04479741 0.78571657 5.77928435 8.41213820 2.55015016 22.96956570 7.04479741 0.78571657 15.17604259 8.61090744 2.35182660 13.60993412 7.04479741 0.78571657 12.04382593 8.61090744 2.35182660 16.74215078 6.98269949 0.78914297 21.61096334 8.61090744 2.35182660 7.34548266 7.04479741 0.78571657 8.91160927 8.61090744 2.35182660 19.87436744 7.04479741 0.78571657 18.30825925 8.61090744 2.35182660 10.47771746 7.04479741 3.91793664 5.77928435 8.70832158 5.76907753 23.12124218 7.04479741 3.91793664 15.17604259 8.61090744 5.48404657 13.60993412 7.04479741 3.91793664 12.04382593 8.61090744 5.48404657 16.74215078 6.91617630 4.05000312 22.01858376 8.61090744 5.48404657 7.34548266 7.04479741 3.91793664 8.91160927 8.61090744 5.48404657 19.87436744 7.04479741 3.91793664 18.30825925 8.61090744 5.48404657 10.47771746 7.04479741 7.05015660 5.77928435 8.39790132 8.25097542 23.25993836 7.04479741 7.05015660 15.17604259 8.61090744 8.61626664 13.60993412 7.04479741 7.05015660 12.04382593 8.61090744 8.61626664 16.74215078 7.14379084 6.90279536 21.38383920 8.61090744 8.61626664 7.34548266 7.04479741 7.05015660 8.91160927 8.61090744 8.61626664 19.87436744 7.04479741 7.05015660 18.30825925 8.61090744 8.61626664 10.47771746 4.44045784 6.51292155 22.71885956 -------------------------------------------------------------------------------------------------------- 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 436012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 22859. 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 1207 Maximum index for augmentation-charges 629 (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 0.0514: real time 0.0514 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.2204: real time 0.2204 SETDIJ: cpu time 0.0890: real time 0.0890 EDDAV: cpu time 135.4346: real time 135.5193 DOS: cpu time 0.0046: real time 0.0046 -------------------------------------------- LOOP: cpu time 135.7513: real time 135.8359 eigenvalue-minimisations : 9480 total energy-change (2. order) : 0.1335327E+05 (-0.7042082E+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 = 473628.91459565 -Hartree energ DENC = -668691.99155089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7257.40709238 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = 0.01169471 eigenvalues EBANDS = -12386.61417665 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 13353.26835887 eV energy without entropy = 13353.25666416 energy(sigma->0) = 13353.26446064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 118.2589: real time 118.3340 DOS: cpu time 0.0043: real time 0.0043 -------------------------------------------- LOOP: cpu time 118.2637: real time 118.3387 eigenvalue-minimisations : 7892 total energy-change (2. order) :-0.1383508E+05 (-0.1335107E+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 = 473628.91459565 -Hartree energ DENC = -668691.99155089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7257.40709238 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.01086480 eigenvalues EBANDS = -26221.66789575 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -481.80791973 eV energy without entropy = -481.79705494 energy(sigma->0) = -481.80429813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 146.6005: real time 146.6696 DOS: cpu time 0.0047: real time 0.0048 -------------------------------------------- LOOP: cpu time 146.6057: real time 146.6747 eigenvalue-minimisations : 10008 total energy-change (2. order) :-0.6727524E+03 (-0.6431657E+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 = 473628.91459565 -Hartree energ DENC = -668691.99155089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7257.40709238 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.10964805 eigenvalues EBANDS = -26894.32148171 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1154.56028895 eV energy without entropy = -1154.45064090 energy(sigma->0) = -1154.52373960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 141.3713: real time 141.4475 DOS: cpu time 0.0042: real time 0.0042 -------------------------------------------- LOOP: cpu time 141.3759: real time 141.4520 eigenvalue-minimisations : 9200 total energy-change (2. order) :-0.2783858E+02 (-0.2690522E+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 = 473628.91459565 -Hartree energ DENC = -668691.99155089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7257.40709238 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.12524291 eigenvalues EBANDS = -26922.14446648 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1182.39886858 eV energy without entropy = -1182.27362567 energy(sigma->0) = -1182.35712094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 147.0439: real time 147.1155 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.6719: real time 0.6793 MIXING: cpu time 0.0078: real time 0.0078 -------------------------------------------- LOOP: cpu time 147.7284: real time 147.8074 eigenvalue-minimisations : 10040 total energy-change (2. order) :-0.1516713E+01 (-0.1486285E+01) number of electron 1526.0004478 magnetization augmentation part 255.8454462 magnetization Broyden mixing: rms(total) = 0.18174E+02 rms(broyden)= 0.18166E+02 rms(prec ) = 0.18681E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668691.99155089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7257.40709238 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.12971379 eigenvalues EBANDS = -26923.65670831 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1183.91558129 eV energy without entropy = -1183.78586750 energy(sigma->0) = -1183.87234336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.1834: real time 0.1834 SETDIJ: cpu time 0.0789: real time 0.0789 EDDAV: cpu time 160.0971: real time 160.1612 DOS: cpu time 0.0045: real time 0.0045 CHARGE: cpu time 0.7342: real time 0.7441 MIXING: cpu time 0.0101: real time 0.0101 -------------------------------------------- LOOP: cpu time 161.1086: real time 161.1827 eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.1051167E+04 (-0.5795721E+03) number of electron 1526.0006980 magnetization augmentation part 268.5499729 magnetization Broyden mixing: rms(total) = 0.23339E+02 rms(broyden)= 0.23333E+02 rms(prec ) = 0.41745E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3654 0.3654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -672257.70397969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7174.68601376 PAW double counting = 183542.63077024 -181843.30404334 entropy T*S EENTRO = -0.03870936 eigenvalues EBANDS = -24066.73884260 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2235.08218480 eV energy without entropy = -2235.04347545 energy(sigma->0) = -2235.06928168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.2012: real time 0.2012 SETDIJ: cpu time 0.0809: real time 0.0809 EDDAV: cpu time 144.0343: real time 144.1031 DOS: cpu time 0.0044: real time 0.0044 CHARGE: cpu time 0.6597: real time 0.6696 MIXING: cpu time 0.0108: real time 0.0108 -------------------------------------------- LOOP: cpu time 144.9918: real time 145.0706 eigenvalue-minimisations : 9984 total energy-change (2. order) :-0.2771349E+02 (-0.2110441E+04) number of electron 1526.0008193 magnetization augmentation part 282.6471893 magnetization Broyden mixing: rms(total) = 0.19492E+02 rms(broyden)= 0.19485E+02 rms(prec ) = 0.42679E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4857 0.8706 0.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -666497.46882151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7171.77624949 PAW double counting = 186511.32182219 -184824.52484165 entropy T*S EENTRO = -0.01540119 eigenvalues EBANDS = -29839.27129012 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2262.79567660 eV energy without entropy = -2262.78027541 energy(sigma->0) = -2262.79054287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.2053: real time 0.2053 SETDIJ: cpu time 0.0809: real time 0.0809 EDDAV: cpu time 153.7104: real time 153.7821 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.6886: real time 0.6955 MIXING: cpu time 0.0095: real time 0.0095 -------------------------------------------- LOOP: cpu time 154.6995: real time 154.7780 eigenvalue-minimisations : 10376 total energy-change (2. order) :-0.1000587E+04 (-0.2095061E+04) number of electron 1526.0009033 magnetization augmentation part 288.6782989 magnetization Broyden mixing: rms(total) = 0.24080E+02 rms(broyden)= 0.24073E+02 rms(prec ) = 0.47603E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4381 1.0940 0.1558 0.0644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -664039.69487495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7172.62857826 PAW double counting = 194646.16986792 -192966.69472794 entropy T*S EENTRO = 0.00554351 eigenvalues EBANDS = -33291.18342372 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3263.38243073 eV energy without entropy = -3263.38797424 energy(sigma->0) = -3263.38427856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.1888: real time 0.1889 SETDIJ: cpu time 0.0736: real time 0.0735 EDDAV: cpu time 152.3755: real time 152.4682 DOS: cpu time 0.0047: real time 0.0047 CHARGE: cpu time 0.7045: real time 0.7135 MIXING: cpu time 0.0112: real time 0.0112 -------------------------------------------- LOOP: cpu time 153.3589: real time 153.4607 eigenvalue-minimisations : 10648 total energy-change (2. order) : 0.2124053E+04 (-0.5846402E+03) number of electron 1526.0006212 magnetization augmentation part 273.5172623 magnetization Broyden mixing: rms(total) = 0.98432E+01 rms(broyden)= 0.98309E+01 rms(prec ) = 0.14208E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6302 1.9248 0.3905 0.1345 0.0709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -666824.24213164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7177.34763473 PAW double counting = 205172.38896056 -203484.00559778 entropy T*S EENTRO = -0.01371209 eigenvalues EBANDS = -28396.19085716 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1139.32909719 eV energy without entropy = -1139.31538509 energy(sigma->0) = -1139.32452649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.2213: real time 0.2213 SETDIJ: cpu time 0.0898: real time 0.0898 EDDAV: cpu time 155.4132: real time 155.4814 DOS: cpu time 0.0047: real time 0.0047 CHARGE: cpu time 0.6791: real time 0.6881 MIXING: cpu time 0.0155: real time 0.0155 -------------------------------------------- LOOP: cpu time 156.4243: real time 156.5014 eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.1299083E+03 (-0.3897803E+03) number of electron 1526.0005492 magnetization augmentation part 272.6070004 magnetization Broyden mixing: rms(total) = 0.10519E+02 rms(broyden)= 0.10514E+02 rms(prec ) = 0.15632E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5956 2.1406 0.3592 0.0720 0.1303 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -667209.94013640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7171.74910510 PAW double counting = 222744.55824279 -221085.79016878 entropy T*S EENTRO = -0.01816647 eigenvalues EBANDS = -28105.18285251 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1269.23737008 eV energy without entropy = -1269.21920361 energy(sigma->0) = -1269.23131459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.3972: real time 0.3971 SETDIJ: cpu time 0.0700: real time 0.0700 EDDAV: cpu time 154.1740: real time 154.2406 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.6688: real time 0.6791 MIXING: cpu time 0.0113: real time 0.0113 -------------------------------------------- LOOP: cpu time 155.3271: real time 155.4039 eigenvalue-minimisations : 10992 total energy-change (2. order) : 0.1709109E+03 (-0.1392466E+03) number of electron 1526.0005071 magnetization augmentation part 267.6790153 magnetization Broyden mixing: rms(total) = 0.62207E+01 rms(broyden)= 0.62137E+01 rms(prec ) = 0.85504E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5418 1.9882 0.4135 0.4135 0.0718 0.1341 0.2299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -666758.65901324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7166.94792932 PAW double counting = 230777.20631395 -229142.43577342 entropy T*S EENTRO = 0.06236434 eigenvalues EBANDS = -28356.83490517 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1098.32647804 eV energy without entropy = -1098.38884238 energy(sigma->0) = -1098.34726615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.2153: real time 0.2152 SETDIJ: cpu time 0.1988: real time 0.1987 EDDAV: cpu time 138.5951: real time 138.6469 DOS: cpu time 0.0028: real time 0.0028 CHARGE: cpu time 0.6328: real time 0.6387 MIXING: cpu time 0.0104: real time 0.0104 -------------------------------------------- LOOP: cpu time 139.6556: real time 139.7133 eigenvalue-minimisations : 9808 total energy-change (2. order) : 0.1264126E+01 (-0.3034567E+02) number of electron 1526.0004805 magnetization augmentation part 268.5125194 magnetization Broyden mixing: rms(total) = 0.58441E+01 rms(broyden)= 0.58419E+01 rms(prec ) = 0.70088E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4772 1.9211 0.3974 0.3974 0.2680 0.0719 0.1423 0.1423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -667107.38853844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7158.80520266 PAW double counting = 227193.39551759 -225581.90739005 entropy T*S EENTRO = -0.00432649 eigenvalues EBANDS = -27975.34942320 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1097.06235173 eV energy without entropy = -1097.05802525 energy(sigma->0) = -1097.06090957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.1873: real time 0.1873 SETDIJ: cpu time 0.0547: real time 0.0547 EDDAV: cpu time 133.2572: real time 133.3044 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 0.6177: real time 0.6251 MIXING: cpu time 0.0107: real time 0.0107 -------------------------------------------- LOOP: cpu time 134.1318: real time 134.1863 eigenvalue-minimisations : 9440 total energy-change (2. order) : 0.1103484E+02 (-0.5644775E+01) number of electron 1526.0004817 magnetization augmentation part 268.3860246 magnetization Broyden mixing: rms(total) = 0.55678E+01 rms(broyden)= 0.55670E+01 rms(prec ) = 0.60698E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4483 1.8279 0.4509 0.4509 0.0719 0.2468 0.2468 0.1403 0.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -667009.81847805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7157.46335177 PAW double counting = 224995.48543369 -223388.45499396 entropy T*S EENTRO = 0.01426066 eigenvalues EBANDS = -28056.10368951 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1086.02750920 eV energy without entropy = -1086.04176986 energy(sigma->0) = -1086.03226275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.1755: real time 0.1755 SETDIJ: cpu time 0.0513: real time 0.0513 EDDAV: cpu time 138.8736: real time 138.9339 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 0.6751: real time 0.6818 MIXING: cpu time 0.0105: real time 0.0105 -------------------------------------------- LOOP: cpu time 139.7918: real time 139.8587 eigenvalue-minimisations : 9824 total energy-change (2. order) : 0.2107879E+01 (-0.8394295E+00) number of electron 1526.0004742 magnetization augmentation part 269.0583577 magnetization Broyden mixing: rms(total) = 0.51690E+01 rms(broyden)= 0.51685E+01 rms(prec ) = 0.54442E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4065 1.8359 0.4589 0.4589 0.2449 0.2449 0.0719 0.1407 0.1407 0.0617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -667016.64650502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7155.70571368 PAW double counting = 222390.47905851 -220787.78412149 entropy T*S EENTRO = -0.01900807 eigenvalues EBANDS = -28041.04137412 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1083.91963032 eV energy without entropy = -1083.90062225 energy(sigma->0) = -1083.91329430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.1570: real time 0.1570 SETDIJ: cpu time 0.0516: real time 0.0516 EDDAV: cpu time 131.2625: real time 131.3269 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 0.6343: real time 0.6445 MIXING: cpu time 0.0107: real time 0.0107 -------------------------------------------- LOOP: cpu time 132.1202: real time 132.1948 eigenvalue-minimisations : 9080 total energy-change (2. order) :-0.2585533E+01 (-0.1798043E+00) number of electron 1526.0004726 magnetization augmentation part 269.0700879 magnetization Broyden mixing: rms(total) = 0.53192E+01 rms(broyden)= 0.53191E+01 rms(prec ) = 0.56196E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4321 1.8596 0.4104 0.4104 0.4195 0.4195 0.2775 0.0719 0.1941 0.1321 0.1261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -667035.05114762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7155.94977120 PAW double counting = 222927.44733422 -221323.86695621 entropy T*S EENTRO = 0.04274883 eigenvalues EBANDS = -28026.41352029 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1086.50516368 eV energy without entropy = -1086.54791252 energy(sigma->0) = -1086.51941329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.1552: real time 0.1552 SETDIJ: cpu time 0.0569: real time 0.0568 EDDAV: cpu time 134.7465: real time 134.8098 DOS: cpu time 0.0061: real time 0.0061 CHARGE: cpu time 0.8556: real time 0.8642 MIXING: cpu time 0.0146: real time 0.0146 -------------------------------------------- LOOP: cpu time 135.8354: real time 135.9072 eigenvalue-minimisations : 9456 total energy-change (2. order) : 0.3646756E+01 (-0.1711087E+00) number of electron 1526.0004716 magnetization augmentation part 269.1692387 magnetization Broyden mixing: rms(total) = 0.52607E+01 rms(broyden)= 0.52606E+01 rms(prec ) = 0.55851E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4052 1.8618 0.4064 0.4064 0.4029 0.4029 0.2791 0.1883 0.0719 0.1335 0.1233 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -667002.27696223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7155.20275817 PAW double counting = 222578.66465845 -220977.74459301 entropy T*S EENTRO = 0.10595698 eigenvalues EBANDS = -28052.19683204 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1082.85840749 eV energy without entropy = -1082.96436447 energy(sigma->0) = -1082.89372649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.1892: real time 0.1892 SETDIJ: cpu time 0.0745: real time 0.0745 EDDAV: cpu time 134.5038: real time 134.5499 DOS: cpu time 0.0154: real time 0.0154 CHARGE: cpu time 0.6720: real time 0.6956 MIXING: cpu time 0.0143: real time 0.0143 -------------------------------------------- LOOP: cpu time 135.4697: real time 135.5394 eigenvalue-minimisations : 9248 total energy-change (2. order) :-0.8083478E+00 (-0.3690562E-01) number of electron 1526.0004713 magnetization augmentation part 269.2003352 magnetization Broyden mixing: rms(total) = 0.53189E+01 rms(broyden)= 0.53189E+01 rms(prec ) = 0.56625E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4552 1.8617 0.6085 0.6085 0.4555 0.4555 0.3428 0.3428 0.2794 0.0719 0.1808 0.1345 0.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -667013.35779180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7155.33543537 PAW double counting = 222681.48292162 -221080.16637783 entropy T*S EENTRO = 0.12459325 eigenvalues EBANDS = -28042.47214214 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1083.66675534 eV energy without entropy = -1083.79134859 energy(sigma->0) = -1083.70828642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.2031: real time 0.2030 SETDIJ: cpu time 0.0639: real time 0.0639 EDDAV: cpu time 139.2209: real time 139.3077 DOS: cpu time 0.0038: real time 0.0038 CHARGE: cpu time 0.6482: real time 0.6554 MIXING: cpu time 0.0127: real time 0.0127 -------------------------------------------- LOOP: cpu time 140.1531: real time 140.2470 eigenvalue-minimisations : 9720 total energy-change (2. order) : 0.9399434E+00 (-0.1441236E-01) number of electron 1526.0004730 magnetization augmentation part 269.2371240 magnetization Broyden mixing: rms(total) = 0.51074E+01 rms(broyden)= 0.51072E+01 rms(prec ) = 0.54245E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5187 1.8373 0.9461 0.9461 0.5759 0.5759 0.4021 0.4021 0.3007 0.2532 0.0719 0.1764 0.1347 0.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -666987.62463810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7154.82203299 PAW double counting = 222339.90754668 -220739.96099699 entropy T*S EENTRO = -0.02962251 eigenvalues EBANDS = -28065.22774020 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1082.72681194 eV energy without entropy = -1082.69718943 energy(sigma->0) = -1082.71693777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.1674: real time 0.1674 SETDIJ: cpu time 0.0666: real time 0.0666 EDDAV: cpu time 132.7237: real time 132.7945 DOS: cpu time 0.0038: real time 0.0038 CHARGE: cpu time 0.6417: real time 0.6489 MIXING: cpu time 0.0135: real time 0.0135 -------------------------------------------- LOOP: cpu time 133.6175: real time 133.6954 eigenvalue-minimisations : 9304 total energy-change (2. order) : 0.2583156E+01 (-0.2491784E+00) number of electron 1526.0004763 magnetization augmentation part 269.4343412 magnetization Broyden mixing: rms(total) = 0.45586E+01 rms(broyden)= 0.45583E+01 rms(prec ) = 0.48100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5710 1.7534 1.2591 1.2591 0.7061 0.7061 0.4406 0.4406 0.3231 0.3231 0.2790 0.0719 0.1775 0.1347 0.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -667010.43431393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7152.34523054 PAW double counting = 220227.76590222 -218635.04525039 entropy T*S EENTRO = -0.15927231 eigenvalues EBANDS = -28030.00255827 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1080.14365595 eV energy without entropy = -1079.98438364 energy(sigma->0) = -1080.09056518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.1608: real time 0.1608 SETDIJ: cpu time 0.0771: real time 0.0770 EDDAV: cpu time 131.2423: real time 131.3176 DOS: cpu time 0.0037: real time 0.0037 CHARGE: cpu time 0.6536: real time 0.6612 MIXING: cpu time 0.0211: real time 0.0211 -------------------------------------------- LOOP: cpu time 132.1593: real time 132.2421 eigenvalue-minimisations : 9088 total energy-change (2. order) : 0.2867460E+01 (-0.5681646E+00) number of electron 1526.0004824 magnetization augmentation part 270.2094399 magnetization Broyden mixing: rms(total) = 0.39373E+01 rms(broyden)= 0.39370E+01 rms(prec ) = 0.43973E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6041 1.5943 1.5943 1.5445 0.7873 0.7873 0.4894 0.4894 0.3585 0.3585 0.2961 0.0719 0.2576 0.1772 0.1347 0.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -667105.24407860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7146.53406935 PAW double counting = 214972.32775898 -213397.73166588 entropy T*S EENTRO = 0.05294259 eigenvalues EBANDS = -27908.60182827 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1077.27619564 eV energy without entropy = -1077.32913822 energy(sigma->0) = -1077.29384316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.2251: real time 0.2251 SETDIJ: cpu time 0.0740: real time 0.0740 EDDAV: cpu time 135.2651: real time 135.3258 DOS: cpu time 0.0051: real time 0.0051 CHARGE: cpu time 0.6781: real time 0.6856 MIXING: cpu time 0.0195: real time 0.0196 -------------------------------------------- LOOP: cpu time 136.2675: real time 136.3357 eigenvalue-minimisations : 8920 total energy-change (2. order) : 0.1450363E+01 (-0.9579218E+00) number of electron 1526.0004845 magnetization augmentation part 271.5899334 magnetization Broyden mixing: rms(total) = 0.29608E+01 rms(broyden)= 0.29606E+01 rms(prec ) = 0.34517E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6137 1.8195 1.8195 1.4100 0.7698 0.7698 0.5421 0.5421 0.4026 0.4026 0.3285 0.0719 0.2646 0.2443 0.1773 0.1347 0.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -667278.56060796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7137.37695921 PAW double counting = 206530.56502303 -204986.91552516 entropy T*S EENTRO = 0.03105033 eigenvalues EBANDS = -27693.70933835 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1075.82583269 eV energy without entropy = -1075.85688303 energy(sigma->0) = -1075.83618281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.2036: real time 0.2036 SETDIJ: cpu time 0.0818: real time 0.0818 EDDAV: cpu time 137.7346: real time 137.8140 DOS: cpu time 0.0061: real time 0.0061 CHARGE: cpu time 0.8164: real time 0.8258 MIXING: cpu time 0.0218: real time 0.0218 -------------------------------------------- LOOP: cpu time 138.8650: real time 138.9536 eigenvalue-minimisations : 9064 total energy-change (2. order) :-0.4312609E+01 (-0.3732790E+00) number of electron 1526.0004836 magnetization augmentation part 272.2634911 magnetization Broyden mixing: rms(total) = 0.28568E+01 rms(broyden)= 0.28567E+01 rms(prec ) = 0.33694E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6423 1.9237 1.9237 1.3055 0.8354 0.8354 0.7296 0.7296 0.4618 0.4618 0.3557 0.3557 0.0719 0.2726 0.1773 0.1347 0.1200 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -667347.65194614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7133.09913854 PAW double counting = 202945.96143860 -201418.18454078 entropy T*S EENTRO = 0.08501184 eigenvalues EBANDS = -27608.83414954 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1080.13844129 eV energy without entropy = -1080.22345313 energy(sigma->0) = -1080.16677857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 0.2495: real time 0.2495 SETDIJ: cpu time 0.0727: real time 0.0727 EDDAV: cpu time 145.8918: real time 145.9951 DOS: cpu time 0.0086: real time 0.0086 CHARGE: cpu time 0.8392: real time 0.8461 MIXING: cpu time 0.0198: real time 0.0198 -------------------------------------------- LOOP: cpu time 147.0823: real time 147.1924 eigenvalue-minimisations : 9120 total energy-change (2. order) :-0.1184549E+02 (-0.3289106E+00) number of electron 1526.0004867 magnetization augmentation part 272.6805196 magnetization Broyden mixing: rms(total) = 0.28894E+01 rms(broyden)= 0.28893E+01 rms(prec ) = 0.33879E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6512 1.7637 1.7637 1.2595 0.9329 0.9329 1.0001 1.0001 0.5045 0.5045 0.3766 0.3766 0.0719 0.1347 0.1200 0.3106 0.1773 0.2686 0.2240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -667393.97989580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7130.92015228 PAW double counting = 201480.11390472 -199962.68356814 entropy T*S EENTRO = 0.08195889 eigenvalues EBANDS = -27561.82308987 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1091.98393173 eV energy without entropy = -1092.06589062 energy(sigma->0) = -1092.01125136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 0.1913: real time 0.1912 SETDIJ: cpu time 0.2766: real time 0.2765 EDDAV: cpu time 143.4763: real time 143.5165 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.6578: real time 0.6660 MIXING: cpu time 0.0231: real time 0.0231 -------------------------------------------- LOOP: cpu time 144.6308: real time 144.6790 eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.1510082E+02 (-0.4469181E+00) number of electron 1526.0004859 magnetization augmentation part 272.5914140 magnetization Broyden mixing: rms(total) = 0.27428E+01 rms(broyden)= 0.27428E+01 rms(prec ) = 0.33164E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6552 1.7427 1.7427 1.1972 1.1972 0.9702 0.9702 1.1308 0.5384 0.5384 0.4020 0.4020 0.0719 0.3342 0.1347 0.1200 0.1773 0.2702 0.2821 0.2256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -667439.10731487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7132.43782029 PAW double counting = 202705.90246468 -201189.07879693 entropy T*S EENTRO = 0.06901634 eigenvalues EBANDS = -27532.69454521 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1107.08474952 eV energy without entropy = -1107.15376585 energy(sigma->0) = -1107.10775496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 0.4902: real time 0.4901 SETDIJ: cpu time 0.0726: real time 0.0726 EDDAV: cpu time 146.0661: real time 146.1183 DOS: cpu time 0.0076: real time 0.0076 CHARGE: cpu time 0.6968: real time 0.7043 MIXING: cpu time 0.0226: real time 0.0226 -------------------------------------------- LOOP: cpu time 147.3564: real time 147.4160 eigenvalue-minimisations : 9160 total energy-change (2. order) :-0.4953686E+01 (-0.2048611E+00) number of electron 1526.0004854 magnetization augmentation part 272.2897026 magnetization Broyden mixing: rms(total) = 0.26422E+01 rms(broyden)= 0.26422E+01 rms(prec ) = 0.32142E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6492 1.7909 1.7909 1.2480 1.2480 0.9696 0.9696 1.1000 0.5466 0.5466 0.4266 0.4266 0.0719 0.3395 0.3395 0.1347 0.1200 0.1773 0.2717 0.2416 0.2246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -667547.43880130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7134.61489848 PAW double counting = 203758.21169719 -202238.75307358 entropy T*S EENTRO = 0.08692654 eigenvalues EBANDS = -27434.14668948 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1112.03843595 eV energy without entropy = -1112.12536249 energy(sigma->0) = -1112.06741146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 0.1948: real time 0.1947 SETDIJ: cpu time 0.2540: real time 0.2540 EDDAV: cpu time 146.5012: real time 146.5566 DOS: cpu time 0.0070: real time 0.0070 CHARGE: cpu time 0.6965: real time 0.7104 MIXING: cpu time 0.0230: real time 0.0230 -------------------------------------------- LOOP: cpu time 147.6769: real time 147.7462 eigenvalue-minimisations : 9176 total energy-change (2. order) :-0.6460971E+00 (-0.4693309E-01) number of electron 1526.0004857 magnetization augmentation part 272.0792855 magnetization Broyden mixing: rms(total) = 0.26523E+01 rms(broyden)= 0.26522E+01 rms(prec ) = 0.32161E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6831 1.8547 1.8547 1.4899 1.4899 1.1978 0.8918 0.8918 0.6831 0.6831 0.4916 0.4916 0.3736 0.3736 0.0719 0.1347 0.1200 0.1773 0.3193 0.2722 0.2583 0.2249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -667619.87625088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7136.07044575 PAW double counting = 204464.79760028 -202943.04946660 entropy T*S EENTRO = 0.09053706 eigenvalues EBANDS = -27366.10400485 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1112.68453304 eV energy without entropy = -1112.77507010 energy(sigma->0) = -1112.71471206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 0.1941: real time 0.1940 SETDIJ: cpu time 0.0902: real time 0.0902 EDDAV: cpu time 142.5496: real time 142.6208 DOS: cpu time 0.0051: real time 0.0051 CHARGE: cpu time 0.7113: real time 0.7208 MIXING: cpu time 0.0465: real time 0.0465 -------------------------------------------- LOOP: cpu time 143.5975: real time 143.6781 eigenvalue-minimisations : 9048 total energy-change (2. order) : 0.8887830E+01 (-0.1151506E+00) number of electron 1526.0004854 magnetization augmentation part 271.6882184 magnetization Broyden mixing: rms(total) = 0.27330E+01 rms(broyden)= 0.27330E+01 rms(prec ) = 0.32737E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7123 1.9041 1.9041 1.7409 1.7409 1.4143 0.8854 0.8854 0.7471 0.7471 0.5175 0.5175 0.0719 0.3950 0.3950 0.1347 0.1200 0.1773 0.3237 0.3119 0.2678 0.2251 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -667788.95831517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7138.35729327 PAW double counting = 205609.12412230 -204082.65212427 entropy T*S EENTRO = 0.08427938 eigenvalues EBANDS = -27195.13856436 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1103.79670267 eV energy without entropy = -1103.88098205 energy(sigma->0) = -1103.82479580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 0.3124: real time 0.3124 SETDIJ: cpu time 0.1036: real time 0.1036 EDDAV: cpu time 144.7515: real time 144.8370 DOS: cpu time 0.0062: real time 0.0062 CHARGE: cpu time 0.7286: real time 0.7387 MIXING: cpu time 0.0388: real time 0.0388 -------------------------------------------- LOOP: cpu time 145.9416: real time 146.0372 eigenvalue-minimisations : 9256 total energy-change (2. order) : 0.1457652E+02 (-0.1577766E+00) number of electron 1526.0004855 magnetization augmentation part 271.3376805 magnetization Broyden mixing: rms(total) = 0.29344E+01 rms(broyden)= 0.29344E+01 rms(prec ) = 0.33785E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7099 1.9843 1.9843 1.7626 1.7626 1.2179 0.8911 0.8911 0.8411 0.8411 0.5459 0.5459 0.4212 0.4212 0.0719 0.3502 0.3502 0.1347 0.1200 0.1773 0.2713 0.2713 0.2251 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -667990.04709671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7139.46881846 PAW double counting = 206581.27954982 -205052.98844774 entropy T*S EENTRO = 0.08593576 eigenvalues EBANDS = -26982.40554863 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1089.22018285 eV energy without entropy = -1089.30611861 energy(sigma->0) = -1089.24882810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 0.1995: real time 0.1994 SETDIJ: cpu time 0.0801: real time 0.0801 EDDAV: cpu time 147.2815: real time 147.3637 DOS: cpu time 0.0047: real time 0.0047 CHARGE: cpu time 0.7437: real time 0.7512 MIXING: cpu time 0.0291: real time 0.0291 -------------------------------------------- LOOP: cpu time 148.3391: real time 148.4287 eigenvalue-minimisations : 9512 total energy-change (2. order) : 0.9845276E+01 (-0.8026210E-01) number of electron 1526.0004855 magnetization augmentation part 271.2888897 magnetization Broyden mixing: rms(total) = 0.28723E+01 rms(broyden)= 0.28723E+01 rms(prec ) = 0.32400E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7143 2.0593 2.0593 1.7971 1.7971 0.8997 0.8997 1.0745 1.0745 0.7884 0.6049 0.6049 0.4653 0.4653 0.0719 0.3678 0.3678 0.1347 0.1200 0.3247 0.1773 0.2760 0.2577 0.2254 0.2293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668092.70654222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7137.96897883 PAW double counting = 206205.85317163 -204681.53464066 entropy T*S EENTRO = 0.10116005 eigenvalues EBANDS = -26864.44364074 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1079.37490692 eV energy without entropy = -1079.47606697 energy(sigma->0) = -1079.40862693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 0.2083: real time 0.2083 SETDIJ: cpu time 0.0772: real time 0.0772 EDDAV: cpu time 148.4967: real time 148.5499 DOS: cpu time 0.0041: real time 0.0041 CHARGE: cpu time 0.6944: real time 0.7019 MIXING: cpu time 0.0306: real time 0.0306 -------------------------------------------- LOOP: cpu time 149.5119: real time 149.5725 eigenvalue-minimisations : 9624 total energy-change (2. order) : 0.8264695E+01 (-0.1454192E+00) number of electron 1526.0004851 magnetization augmentation part 271.3056493 magnetization Broyden mixing: rms(total) = 0.25721E+01 rms(broyden)= 0.25721E+01 rms(prec ) = 0.28630E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6964 1.9741 1.9741 1.8230 1.8230 1.1391 1.1391 0.9032 0.9032 0.8262 0.6096 0.6096 0.4656 0.4656 0.0719 0.3667 0.3667 0.1347 0.1200 0.3218 0.1773 0.2820 0.2573 0.2248 0.2162 0.2162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668104.52379723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7135.69206973 PAW double counting = 205642.67049618 -204122.59800739 entropy T*S EENTRO = 0.09310991 eigenvalues EBANDS = -26837.83068950 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1071.11021210 eV energy without entropy = -1071.20332202 energy(sigma->0) = -1071.14124874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- POTLOK: cpu time 0.1962: real time 0.1962 SETDIJ: cpu time 0.0953: real time 0.0953 EDDAV: cpu time 145.9239: real time 146.0084 DOS: cpu time 0.0045: real time 0.0045 CHARGE: cpu time 0.6765: real time 0.6834 MIXING: cpu time 0.0366: real time 0.0366 -------------------------------------------- LOOP: cpu time 146.9337: real time 147.0250 eigenvalue-minimisations : 9344 total energy-change (2. order) : 0.1025882E+01 (-0.6563938E-01) number of electron 1526.0004848 magnetization augmentation part 271.1201940 magnetization Broyden mixing: rms(total) = 0.20420E+01 rms(broyden)= 0.20403E+01 rms(prec ) = 0.21523E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6682 1.9857 1.9857 1.8170 1.8170 1.1261 1.1261 0.9030 0.9030 0.8388 0.5990 0.5990 0.4626 0.4626 0.3640 0.3640 0.0719 0.3216 0.1347 0.1200 0.2806 0.2570 0.1773 0.2247 0.2008 0.2008 0.0305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668103.63914223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7135.45145087 PAW double counting = 205837.97233710 -204317.89547883 entropy T*S EENTRO = -0.02525976 eigenvalues EBANDS = -26837.33484345 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1070.08433012 eV energy without entropy = -1070.05907035 energy(sigma->0) = -1070.07591020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- POTLOK: cpu time 0.2400: real time 0.2400 SETDIJ: cpu time 0.0777: real time 0.0777 EDDAV: cpu time 139.6393: real time 139.6897 DOS: cpu time 0.0057: real time 0.0057 CHARGE: cpu time 0.6839: real time 0.6935 MIXING: cpu time 0.0323: real time 0.0323 -------------------------------------------- LOOP: cpu time 140.6796: real time 140.7394 eigenvalue-minimisations : 8856 total energy-change (2. order) :-0.2995842E+00 (-0.6801248E-01) number of electron 1526.0004844 magnetization augmentation part 271.1242616 magnetization Broyden mixing: rms(total) = 0.20517E+01 rms(broyden)= 0.20516E+01 rms(prec ) = 0.21969E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6443 1.9776 1.9776 1.8154 1.8154 1.1296 1.1296 0.9030 0.9030 0.8398 0.5996 0.5996 0.4643 0.4643 0.3650 0.3650 0.3219 0.0719 0.1347 0.1200 0.2806 0.2570 0.1773 0.2247 0.2052 0.2052 0.0249 0.0249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668103.99367296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7135.32547354 PAW double counting = 205832.08072819 -204312.05907018 entropy T*S EENTRO = -0.03952278 eigenvalues EBANDS = -26837.08445628 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1070.38391428 eV energy without entropy = -1070.34439150 energy(sigma->0) = -1070.37074002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- POTLOK: cpu time 0.1998: real time 0.1998 SETDIJ: cpu time 0.0780: real time 0.0780 EDDAV: cpu time 144.0878: real time 144.1384 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.7372: real time 0.7454 MIXING: cpu time 0.0636: real time 0.0636 -------------------------------------------- LOOP: cpu time 145.1709: real time 145.2296 eigenvalue-minimisations : 9320 total energy-change (2. order) : 0.2554506E+00 (-0.2948264E-01) number of electron 1526.0004842 magnetization augmentation part 271.1444056 magnetization Broyden mixing: rms(total) = 0.20326E+01 rms(broyden)= 0.20325E+01 rms(prec ) = 0.21053E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6302 2.0043 2.0043 1.7991 1.7991 1.1081 1.1081 0.9028 0.9028 0.8392 0.5793 0.5793 0.4566 0.4566 0.3587 0.3587 0.0719 0.3211 0.1347 0.1200 0.2789 0.1773 0.2569 0.2247 0.2197 0.2160 0.2160 0.0762 0.0762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668095.82809688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7135.31733618 PAW double counting = 205887.81206583 -204367.74656359 entropy T*S EENTRO = -0.02034353 eigenvalues EBANDS = -26845.04946784 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1070.12846364 eV energy without entropy = -1070.10812011 energy(sigma->0) = -1070.12168246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- POTLOK: cpu time 0.1944: real time 0.1944 SETDIJ: cpu time 0.0788: real time 0.0788 EDDAV: cpu time 141.7758: real time 141.8446 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 0.6782: real time 0.6884 MIXING: cpu time 0.0399: real time 0.0399 -------------------------------------------- LOOP: cpu time 142.7728: real time 142.8517 eigenvalue-minimisations : 9168 total energy-change (2. order) :-0.1182694E-01 (-0.5850552E-01) number of electron 1526.0004846 magnetization augmentation part 271.1823035 magnetization Broyden mixing: rms(total) = 0.21695E+01 rms(broyden)= 0.21691E+01 rms(prec ) = 0.22576E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6170 2.0031 2.0031 1.8000 1.8000 1.1130 1.1130 0.9028 0.9028 0.8391 0.5770 0.5770 0.4645 0.4645 0.3611 0.3611 0.0719 0.3244 0.1200 0.1347 0.2507 0.2507 0.1773 0.2781 0.2575 0.2250 0.2197 0.1043 0.0987 0.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668091.62772184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7135.49613491 PAW double counting = 205912.24139811 -204391.92714837 entropy T*S EENTRO = -0.02380758 eigenvalues EBANDS = -26849.68575200 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1070.14029058 eV energy without entropy = -1070.11648299 energy(sigma->0) = -1070.13235472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: cpu time 0.2040: real time 0.2039 SETDIJ: cpu time 0.0920: real time 0.0920 EDDAV: cpu time 135.4875: real time 135.5365 DOS: cpu time 0.0057: real time 0.0057 CHARGE: cpu time 0.6805: real time 0.6905 MIXING: cpu time 0.0384: real time 0.0384 -------------------------------------------- LOOP: cpu time 136.5086: real time 136.5676 eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.1082479E+00 (-0.7407530E-03) number of electron 1526.0004846 magnetization augmentation part 271.1942122 magnetization Broyden mixing: rms(total) = 0.21540E+01 rms(broyden)= 0.21540E+01 rms(prec ) = 0.22431E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6237 1.9919 1.9919 1.8077 1.8077 1.1386 1.1386 0.9026 0.9026 0.8490 0.4685 0.5614 0.5614 0.4612 0.4612 0.3835 0.3835 0.3371 0.3371 0.0719 0.3102 0.1347 0.1200 0.2838 0.1773 0.2526 0.2252 0.2202 0.2202 0.1051 0.1051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668089.47791687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7135.45478547 PAW double counting = 205869.55930251 -204349.41373197 entropy T*S EENTRO = -0.02776061 eigenvalues EBANDS = -26851.51332743 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1070.03204270 eV energy without entropy = -1070.00428209 energy(sigma->0) = -1070.02278916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- POTLOK: cpu time 0.2423: real time 0.2423 SETDIJ: cpu time 0.0795: real time 0.0795 EDDAV: cpu time 137.8022: real time 137.8479 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.7123: real time 0.7196 MIXING: cpu time 0.0430: real time 0.0430 -------------------------------------------- LOOP: cpu time 138.8853: real time 138.9382 eigenvalue-minimisations : 8912 total energy-change (2. order) :-0.1652675E+00 (-0.5708899E-02) number of electron 1526.0004849 magnetization augmentation part 271.1996264 magnetization Broyden mixing: rms(total) = 0.22361E+01 rms(broyden)= 0.22360E+01 rms(prec ) = 0.23547E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6209 1.9871 1.9871 1.7986 1.7986 1.1385 1.1385 0.9019 0.9019 0.8620 0.4517 0.4517 0.5439 0.5439 0.5114 0.5114 0.4044 0.4044 0.0719 0.3395 0.3395 0.1347 0.1200 0.1773 0.2864 0.2864 0.2416 0.2416 0.2253 0.2353 0.1053 0.1053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668095.04899826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7135.56368454 PAW double counting = 205883.23909530 -204362.91050777 entropy T*S EENTRO = -0.00883094 eigenvalues EBANDS = -26846.41835931 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1070.19731025 eV energy without entropy = -1070.18847931 energy(sigma->0) = -1070.19436660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- POTLOK: cpu time 0.2256: real time 0.2255 SETDIJ: cpu time 0.0839: real time 0.0839 EDDAV: cpu time 139.9122: real time 139.9630 DOS: cpu time 0.0051: real time 0.0051 CHARGE: cpu time 0.7199: real time 0.7272 MIXING: cpu time 0.0415: real time 0.0415 -------------------------------------------- LOOP: cpu time 140.9888: real time 141.0468 eigenvalue-minimisations : 9136 total energy-change (2. order) : 0.3903679E+00 (-0.1066871E+00) number of electron 1526.0004843 magnetization augmentation part 271.1566177 magnetization Broyden mixing: rms(total) = 0.19598E+01 rms(broyden)= 0.19590E+01 rms(prec ) = 0.20424E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6025 1.9870 1.9870 1.7984 1.7984 1.1385 1.1385 0.9018 0.9018 0.8623 0.4614 0.4614 0.5427 0.5427 0.5125 0.5125 0.4047 0.4047 0.3396 0.3396 0.0719 0.1347 0.1200 0.2865 0.2865 0.1773 0.2414 0.2414 0.2253 0.2356 0.1053 0.1053 0.0116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668085.18990949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7135.22748272 PAW double counting = 205828.53950916 -204308.69346159 entropy T*S EENTRO = -0.05091725 eigenvalues EBANDS = -26855.02625209 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1069.80694235 eV energy without entropy = -1069.75602510 energy(sigma->0) = -1069.78996993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- POTLOK: cpu time 0.2089: real time 0.2089 SETDIJ: cpu time 0.0987: real time 0.0987 EDDAV: cpu time 134.2702: real time 134.3370 DOS: cpu time 0.0049: real time 0.0049 CHARGE: cpu time 0.6937: real time 0.7048 MIXING: cpu time 0.0549: real time 0.0549 -------------------------------------------- LOOP: cpu time 135.3318: real time 135.4097 eigenvalue-minimisations : 8552 total energy-change (2. order) :-0.2040731E+00 (-0.1285610E-01) number of electron 1526.0004843 magnetization augmentation part 271.1407175 magnetization Broyden mixing: rms(total) = 0.19797E+01 rms(broyden)= 0.19797E+01 rms(prec ) = 0.21177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5998 1.9780 1.9780 1.7970 1.7970 1.1447 1.1447 0.9018 0.9018 0.8703 0.4556 0.4556 0.3417 0.5367 0.5367 0.5231 0.5231 0.4082 0.4082 0.1051 0.1051 0.0719 0.3424 0.3424 0.1200 0.1347 0.2880 0.2880 0.2438 0.2346 0.2346 0.2252 0.1773 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668085.70889888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7135.13746787 PAW double counting = 205840.41479132 -204320.59305657 entropy T*S EENTRO = -0.04700778 eigenvalues EBANDS = -26854.60091759 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1070.01101544 eV energy without entropy = -1069.96400766 energy(sigma->0) = -1069.99534618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- POTLOK: cpu time 0.2229: real time 0.2229 SETDIJ: cpu time 0.0913: real time 0.0913 EDDAV: cpu time 136.9737: real time 137.0472 DOS: cpu time 0.0071: real time 0.0071 CHARGE: cpu time 0.7044: real time 0.7133 MIXING: cpu time 0.0730: real time 0.0730 -------------------------------------------- LOOP: cpu time 138.0731: real time 138.1553 eigenvalue-minimisations : 9416 total energy-change (2. order) : 0.8113474E-01 (-0.1747114E-02) number of electron 1526.0004843 magnetization augmentation part 271.1417057 magnetization Broyden mixing: rms(total) = 0.19501E+01 rms(broyden)= 0.19501E+01 rms(prec ) = 0.20712E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6051 1.9800 1.9800 1.7957 1.7957 1.1444 1.1444 0.9014 0.9014 0.8712 0.5835 0.5663 0.5663 0.5218 0.5218 0.5348 0.5348 0.4071 0.4071 0.0719 0.3382 0.3382 0.1200 0.1347 0.2528 0.2528 0.2867 0.2867 0.1773 0.2443 0.2443 0.2254 0.2334 0.1052 0.1052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668080.74293184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7135.15307632 PAW double counting = 205888.46910653 -204368.42479326 entropy T*S EENTRO = -0.05592363 eigenvalues EBANDS = -26859.71502102 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1069.92988070 eV energy without entropy = -1069.87395707 energy(sigma->0) = -1069.91123949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- POTLOK: cpu time 0.2398: real time 0.2398 SETDIJ: cpu time 0.0952: real time 0.0952 EDDAV: cpu time 111.6822: real time 111.7379 DOS: cpu time 0.0069: real time 0.0069 CHARGE: cpu time 0.5913: real time 0.5984 MIXING: cpu time 0.0432: real time 0.0432 -------------------------------------------- LOOP: cpu time 112.6591: real time 112.7219 eigenvalue-minimisations : 8680 total energy-change (2. order) :-0.5260616E-02 (-0.7875818E-04) number of electron 1526.0004843 magnetization augmentation part 271.1397918 magnetization Broyden mixing: rms(total) = 0.19509E+01 rms(broyden)= 0.19509E+01 rms(prec ) = 0.20723E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5924 1.9812 1.9812 1.7972 1.7972 1.1511 1.1511 0.9017 0.9017 0.6569 0.8665 0.5693 0.5693 0.5412 0.5412 0.5083 0.5083 0.4006 0.4006 0.0719 0.3338 0.3338 0.2901 0.2901 0.1347 0.1200 0.2858 0.2858 0.1773 0.2464 0.2464 0.2254 0.2320 0.1052 0.1052 0.0264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668080.76541732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7135.15011493 PAW double counting = 205888.53257746 -204368.48841994 entropy T*S EENTRO = -0.05580367 eigenvalues EBANDS = -26859.69479897 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1069.93514131 eV energy without entropy = -1069.87933764 energy(sigma->0) = -1069.91654009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- POTLOK: cpu time 0.2023: real time 0.2023 SETDIJ: cpu time 0.0954: real time 0.0954 EDDAV: cpu time 109.4229: real time 109.4788 DOS: cpu time 0.0038: real time 0.0038 CHARGE: cpu time 0.5763: real time 0.5821 MIXING: cpu time 0.0384: real time 0.0383 -------------------------------------------- LOOP: cpu time 110.3395: real time 110.4011 eigenvalue-minimisations : 9336 total energy-change (2. order) :-0.4196431E-01 (-0.4239716E-03) number of electron 1526.0004843 magnetization augmentation part 271.1296899 magnetization Broyden mixing: rms(total) = 0.19645E+01 rms(broyden)= 0.19645E+01 rms(prec ) = 0.20949E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6107 1.9935 1.9935 1.7961 1.7961 1.1474 1.1474 0.9740 0.9026 0.9026 0.8570 0.6714 0.6714 0.5652 0.5652 0.5176 0.5176 0.4300 0.4300 0.4120 0.4120 0.0719 0.3498 0.3498 0.1347 0.1200 0.1773 0.2866 0.2866 0.2621 0.2439 0.2439 0.2275 0.2260 0.1052 0.1052 0.0933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668085.14589935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7135.19120229 PAW double counting = 205910.15035216 -204390.03084052 entropy T*S EENTRO = -0.04791423 eigenvalues EBANDS = -26855.48061215 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1069.97710563 eV energy without entropy = -1069.92919139 energy(sigma->0) = -1069.96113421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- POTLOK: cpu time 0.1738: real time 0.1737 SETDIJ: cpu time 0.0532: real time 0.0532 EDDAV: cpu time 107.8701: real time 107.9100 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.6057: real time 0.6132 MIXING: cpu time 0.0559: real time 0.0559 -------------------------------------------- LOOP: cpu time 108.7645: real time 108.8117 eigenvalue-minimisations : 9256 total energy-change (2. order) : 0.3430008E-01 (-0.1374478E-01) number of electron 1526.0004842 magnetization augmentation part 271.1504508 magnetization Broyden mixing: rms(total) = 0.19507E+01 rms(broyden)= 0.19506E+01 rms(prec ) = 0.20258E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6059 1.9976 1.9976 1.7958 1.7958 1.1544 1.1544 0.9025 0.9025 0.7274 0.7274 0.8634 0.6289 0.6289 0.5576 0.5576 0.5143 0.5143 0.4400 0.4400 0.4122 0.4122 0.3508 0.3508 0.0719 0.1347 0.1200 0.1773 0.2944 0.2725 0.2725 0.2458 0.2458 0.2258 0.2282 0.1052 0.1052 0.0919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668082.82870369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7135.23118239 PAW double counting = 205909.97414308 -204389.88592053 entropy T*S EENTRO = -0.05853991 eigenvalues EBANDS = -26857.76157308 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1069.94280555 eV energy without entropy = -1069.88426563 energy(sigma->0) = -1069.92329224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- POTLOK: cpu time 0.2386: real time 0.2385 SETDIJ: cpu time 0.1042: real time 0.1041 EDDAV: cpu time 98.9603: real time 99.0114 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.5118: real time 0.5249 MIXING: cpu time 0.0466: real time 0.0466 -------------------------------------------- LOOP: cpu time 99.8662: real time 99.9302 eigenvalue-minimisations : 9080 total energy-change (2. order) : 0.5253603E-01 (-0.1767955E-02) number of electron 1526.0004843 magnetization augmentation part 271.1628028 magnetization Broyden mixing: rms(total) = 0.19561E+01 rms(broyden)= 0.19560E+01 rms(prec ) = 0.20242E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6282 2.0231 2.0231 1.7927 1.7927 1.1149 1.1149 1.1761 1.1761 0.9027 0.9027 0.7212 0.7212 0.8524 0.5677 0.5677 0.5078 0.5078 0.5210 0.5210 0.4241 0.4241 0.1052 0.1052 0.0719 0.3582 0.3582 0.1347 0.1200 0.1773 0.2888 0.2712 0.2712 0.2478 0.2478 0.2277 0.2257 0.2145 0.0917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668078.36808014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7135.23708060 PAW double counting = 205895.79682868 -204375.68626405 entropy T*S EENTRO = -0.06365110 eigenvalues EBANDS = -26862.19278971 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1069.89026952 eV energy without entropy = -1069.82661842 energy(sigma->0) = -1069.86905249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- POTLOK: cpu time 0.1675: real time 0.1675 SETDIJ: cpu time 0.0608: real time 0.0608 EDDAV: cpu time 96.6383: real time 96.6842 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 0.5542: real time 0.5638 MIXING: cpu time 0.0433: real time 0.0433 -------------------------------------------- LOOP: cpu time 97.4682: real time 97.5237 eigenvalue-minimisations : 9072 total energy-change (2. order) : 0.1037824E+00 (-0.1503410E-01) number of electron 1526.0004846 magnetization augmentation part 271.2327390 magnetization Broyden mixing: rms(total) = 0.19433E+01 rms(broyden)= 0.19432E+01 rms(prec ) = 0.20173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6364 2.0282 2.0282 1.7905 1.7905 1.3094 1.3094 1.1805 1.1805 0.9041 0.9041 0.7702 0.7702 0.8488 0.5768 0.5768 0.5466 0.5466 0.5355 0.5355 0.4255 0.4255 0.1052 0.1052 0.0719 0.3519 0.3519 0.1200 0.1347 0.1773 0.2788 0.2788 0.2831 0.2831 0.2603 0.2442 0.2442 0.2259 0.2278 0.0918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668055.12871180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7134.98218098 PAW double counting = 205715.02377830 -204195.29169020 entropy T*S EENTRO = -0.07582252 eigenvalues EBANDS = -26884.68282808 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1069.78648713 eV energy without entropy = -1069.71066461 energy(sigma->0) = -1069.76121296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- POTLOK: cpu time 0.1668: real time 0.1667 SETDIJ: cpu time 0.0590: real time 0.0590 EDDAV: cpu time 97.8703: real time 97.9176 DOS: cpu time 0.0268: real time 0.0268 CHARGE: cpu time 0.6009: real time 0.6030 MIXING: cpu time 0.0461: real time 0.0461 -------------------------------------------- LOOP: cpu time 98.7704: real time 98.8196 eigenvalue-minimisations : 9032 total energy-change (2. order) : 0.1128599E+00 (-0.2779436E-01) number of electron 1526.0004846 magnetization augmentation part 271.2373013 magnetization Broyden mixing: rms(total) = 0.18253E+01 rms(broyden)= 0.18251E+01 rms(prec ) = 0.19112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6381 2.0304 2.0304 1.7876 1.7876 1.4440 1.4440 1.1746 1.1746 0.9070 0.9070 0.7955 0.7955 0.8524 0.5968 0.5968 0.5730 0.5730 0.5360 0.5360 0.4232 0.4232 0.1052 0.1052 0.0719 0.3226 0.3226 0.3503 0.3503 0.1347 0.1200 0.1773 0.2830 0.2830 0.2665 0.2459 0.2459 0.2259 0.2278 0.2060 0.0918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668048.73868754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7134.70738896 PAW double counting = 205601.15223535 -204081.99774253 entropy T*S EENTRO = -0.08775924 eigenvalues EBANDS = -26890.09566839 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1069.67362720 eV energy without entropy = -1069.58586796 energy(sigma->0) = -1069.64437412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- POTLOK: cpu time 0.2955: real time 0.2954 SETDIJ: cpu time 0.0717: real time 0.0717 EDDAV: cpu time 94.1182: real time 94.1688 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 0.5955: real time 0.6051 MIXING: cpu time 0.0732: real time 0.0731 -------------------------------------------- LOOP: cpu time 95.1598: real time 95.2198 eigenvalue-minimisations : 8616 total energy-change (2. order) :-0.4398356E-01 (-0.1857431E-01) number of electron 1526.0004849 magnetization augmentation part 271.2547909 magnetization Broyden mixing: rms(total) = 0.18291E+01 rms(broyden)= 0.18291E+01 rms(prec ) = 0.19912E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6823 1.9249 1.9249 2.0519 2.0519 1.7995 1.7995 1.3052 1.3052 0.9035 0.9035 0.8885 0.8885 0.7710 0.7710 0.8308 0.5387 0.5387 0.5335 0.5335 0.4931 0.4931 0.4273 0.4273 0.1052 0.1052 0.0719 0.3646 0.3646 0.1200 0.1347 0.1773 0.2997 0.2997 0.2727 0.2727 0.2486 0.2486 0.2371 0.2262 0.2274 0.0918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668039.96422159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7134.45753707 PAW double counting = 205529.66787132 -204010.93602252 entropy T*S EENTRO = -0.05415832 eigenvalues EBANDS = -26898.27522290 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1069.71761076 eV energy without entropy = -1069.66345244 energy(sigma->0) = -1069.69955798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- POTLOK: cpu time 0.2111: real time 0.2111 SETDIJ: cpu time 0.0499: real time 0.0499 EDDAV: cpu time 95.4786: real time 95.5398 DOS: cpu time 0.0059: real time 0.0059 CHARGE: cpu time 0.5887: real time 0.5961 MIXING: cpu time 0.0477: real time 0.0477 -------------------------------------------- LOOP: cpu time 96.3825: real time 96.4510 eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.3072642E-01 (-0.2970646E-01) number of electron 1526.0004856 magnetization augmentation part 271.3283388 magnetization Broyden mixing: rms(total) = 0.18194E+01 rms(broyden)= 0.18193E+01 rms(prec ) = 0.20584E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7086 2.2901 2.2901 2.0315 2.0315 1.8571 1.8571 1.5144 1.5144 0.9013 0.9013 1.0030 1.0030 0.7534 0.7534 0.8266 0.5373 0.5373 0.5533 0.5533 0.5186 0.5186 0.4318 0.4318 0.1052 0.1052 0.0719 0.3700 0.3700 0.1200 0.1347 0.3101 0.3101 0.1773 0.2737 0.2737 0.2481 0.2481 0.2562 0.2258 0.2294 0.2294 0.0918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668023.11217193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7133.99542011 PAW double counting = 205283.07556580 -203765.29872129 entropy T*S EENTRO = -0.00696976 eigenvalues EBANDS = -26913.78806630 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1069.74833718 eV energy without entropy = -1069.74136741 energy(sigma->0) = -1069.74601392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- POTLOK: cpu time 0.1814: real time 0.1813 SETDIJ: cpu time 0.1552: real time 0.1551 EDDAV: cpu time 92.8875: real time 92.9388 DOS: cpu time 0.0030: real time 0.0030 CHARGE: cpu time 0.5272: real time 0.5336 MIXING: cpu time 0.0809: real time 0.0809 -------------------------------------------- LOOP: cpu time 93.8357: real time 93.8933 eigenvalue-minimisations : 8440 total energy-change (2. order) :-0.1441141E+00 (-0.4056342E-01) number of electron 1526.0004857 magnetization augmentation part 271.4114510 magnetization Broyden mixing: rms(total) = 0.18967E+01 rms(broyden)= 0.18966E+01 rms(prec ) = 0.22057E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7128 2.4850 2.4850 1.8817 1.8817 2.0034 2.0034 1.5757 1.5757 1.0370 1.0370 0.9010 0.9010 0.7501 0.7501 0.8451 0.5262 0.5262 0.5615 0.5615 0.5421 0.5421 0.4287 0.4287 0.1052 0.1052 0.0719 0.3623 0.3623 0.1200 0.1347 0.3285 0.3285 0.1773 0.2801 0.2801 0.2687 0.2480 0.2480 0.2255 0.2347 0.2312 0.2146 0.0918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668012.44838490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7133.71783153 PAW double counting = 205066.90464296 -203549.97934009 entropy T*S EENTRO = -0.00208703 eigenvalues EBANDS = -26923.47171990 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1069.89245125 eV energy without entropy = -1069.89036422 energy(sigma->0) = -1069.89175558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- POTLOK: cpu time 0.1998: real time 0.1998 SETDIJ: cpu time 0.0514: real time 0.0514 EDDAV: cpu time 93.0316: real time 93.0869 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5418: real time 0.5508 MIXING: cpu time 0.0525: real time 0.0525 -------------------------------------------- LOOP: cpu time 93.8811: real time 93.9453 eigenvalue-minimisations : 8464 total energy-change (2. order) : 0.6371977E-01 (-0.1292933E-01) number of electron 1526.0004857 magnetization augmentation part 271.4703942 magnetization Broyden mixing: rms(total) = 0.19588E+01 rms(broyden)= 0.19588E+01 rms(prec ) = 0.22793E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6991 2.5123 2.5123 1.8833 1.8833 2.0048 2.0048 1.5786 1.5786 1.0332 1.0332 0.9010 0.9010 0.7494 0.7494 0.8452 0.5610 0.5610 0.5404 0.5404 0.5234 0.5234 0.4274 0.4274 0.1052 0.1052 0.0719 0.3556 0.3556 0.3259 0.3259 0.1347 0.1200 0.1773 0.2793 0.2793 0.2611 0.2474 0.2474 0.2256 0.2335 0.2320 0.0918 0.1863 0.1258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668002.50363367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7133.60852293 PAW double counting = 204934.54613589 -203418.05416621 entropy T*S EENTRO = -0.00737437 eigenvalues EBANDS = -26932.80482224 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1069.82873148 eV energy without entropy = -1069.82135711 energy(sigma->0) = -1069.82627336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- POTLOK: cpu time 0.1582: real time 0.1582 SETDIJ: cpu time 0.0566: real time 0.0566 EDDAV: cpu time 89.0500: real time 89.1050 DOS: cpu time 0.0032: real time 0.0032 CHARGE: cpu time 0.5370: real time 0.5472 MIXING: cpu time 0.0495: real time 0.0494 -------------------------------------------- LOOP: cpu time 89.8550: real time 89.9202 eigenvalue-minimisations : 8080 total energy-change (2. order) : 0.1082532E-01 (-0.1947562E-02) number of electron 1526.0004858 magnetization augmentation part 271.4503604 magnetization Broyden mixing: rms(total) = 0.19252E+01 rms(broyden)= 0.19252E+01 rms(prec ) = 0.22370E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6440 2.7211 1.5714 1.5714 1.9730 1.9730 1.4743 1.4743 0.9554 0.9554 0.6756 0.6756 0.8311 0.8311 0.2262 0.2262 0.1054 0.5693 0.5693 0.5071 0.5071 0.0098 0.4989 0.4989 0.0617 0.0617 0.1257 0.3853 0.3853 0.3700 0.3700 0.3140 0.3152 0.3152 0.2275 0.2275 0.2724 0.2458 0.2317 0.2276 0.2240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668006.68880600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7133.66485173 PAW double counting = 204975.03636822 -203458.39006603 entropy T*S EENTRO = -0.00879924 eigenvalues EBANDS = -26928.81806104 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1069.81790617 eV energy without entropy = -1069.80910693 energy(sigma->0) = -1069.81497309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- POTLOK: cpu time 0.1574: real time 0.1574 SETDIJ: cpu time 0.0556: real time 0.0556 EDDAV: cpu time 97.1444: real time 97.1957 DOS: cpu time 0.0033: real time 0.0033 CHARGE: cpu time 0.5444: real time 0.5511 MIXING: cpu time 0.0485: real time 0.0485 -------------------------------------------- LOOP: cpu time 97.9539: real time 98.0120 eigenvalue-minimisations : 9176 total energy-change (2. order) :-0.2518386E+02 (-0.4289120E+01) number of electron 1526.0004866 magnetization augmentation part 271.8418337 magnetization Broyden mixing: rms(total) = 0.27495E+01 rms(broyden)= 0.27489E+01 rms(prec ) = 0.34205E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6351 2.7055 1.5394 1.5394 1.8641 1.8641 1.5129 1.5129 0.8741 0.8741 0.8972 0.8972 0.4337 0.4337 0.7080 0.7080 0.7348 0.5633 0.5633 0.0712 0.0483 0.0483 0.5044 0.3160 0.3160 0.0673 0.0984 0.3844 0.3844 0.3743 0.3743 0.3389 0.3389 0.3140 0.2018 0.2018 0.2735 0.2625 0.2252 0.2252 0.2190 0.2238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668136.05679174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7132.11301987 PAW double counting = 205152.43006011 -203640.10196776 entropy T*S EENTRO = -0.02987078 eigenvalues EBANDS = -26818.74282563 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1095.00176974 eV energy without entropy = -1094.97189896 energy(sigma->0) = -1094.99181282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- POTLOK: cpu time 0.1760: real time 0.1760 SETDIJ: cpu time 0.0536: real time 0.0536 EDDAV: cpu time 95.8158: real time 95.8624 DOS: cpu time 0.0038: real time 0.0038 CHARGE: cpu time 0.5542: real time 0.5621 MIXING: cpu time 0.0511: real time 0.0511 -------------------------------------------- LOOP: cpu time 96.6550: real time 96.7095 eigenvalue-minimisations : 8968 total energy-change (2. order) : 0.5708979E+00 (-0.4281806E+00) number of electron 1526.0004867 magnetization augmentation part 271.7641422 magnetization Broyden mixing: rms(total) = 0.24795E+01 rms(broyden)= 0.24795E+01 rms(prec ) = 0.31282E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6382 2.6964 1.7629 1.7629 1.1884 1.1884 1.6677 1.6677 1.3683 0.5900 0.5900 0.9627 0.9627 0.6840 0.6840 0.8396 0.6956 0.6956 0.5942 0.5942 0.0678 0.0678 0.0067 0.0665 0.3267 0.3267 0.1059 0.3640 0.3640 0.3753 0.3753 0.3854 0.3854 0.1450 0.1801 0.3178 0.3020 0.2750 0.2646 0.2296 0.2296 0.2247 0.2237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668088.97092954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7131.08728851 PAW double counting = 205000.77549352 -203488.64042769 entropy T*S EENTRO = -0.03134468 eigenvalues EBANDS = -26864.03755814 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1094.43087184 eV energy without entropy = -1094.39952715 energy(sigma->0) = -1094.42042361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- POTLOK: cpu time 0.1591: real time 0.1591 SETDIJ: cpu time 0.0598: real time 0.0598 EDDAV: cpu time 94.2465: real time 94.2934 DOS: cpu time 0.0033: real time 0.0033 CHARGE: cpu time 0.5531: real time 0.5627 MIXING: cpu time 0.0547: real time 0.0546 -------------------------------------------- LOOP: cpu time 95.0772: real time 95.1335 eigenvalue-minimisations : 8760 total energy-change (2. order) :-0.9577148E+01 (-0.2850131E+00) number of electron 1526.0004869 magnetization augmentation part 271.8215610 magnetization Broyden mixing: rms(total) = 0.25465E+01 rms(broyden)= 0.25465E+01 rms(prec ) = 0.32565E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6575 2.6921 2.1667 2.1667 1.7076 1.7076 0.9126 0.9126 1.4695 0.7888 0.7888 0.9997 0.9997 0.7691 0.7691 0.8066 0.7036 0.7036 0.5694 0.5694 0.0517 0.0517 0.0152 0.2292 0.2292 0.4451 0.4451 0.0755 0.1037 0.4314 0.3664 0.3664 0.3499 0.3499 0.3210 0.3210 0.2418 0.2418 0.2707 0.2650 0.2238 0.2238 0.2249 0.2235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668083.08879227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7129.81064218 PAW double counting = 205627.79046210 -204117.64574627 entropy T*S EENTRO = -0.03375155 eigenvalues EBANDS = -26876.22744001 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1104.00801963 eV energy without entropy = -1103.97426809 energy(sigma->0) = -1103.99676912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- POTLOK: cpu time 0.1643: real time 0.1643 SETDIJ: cpu time 0.0560: real time 0.0559 EDDAV: cpu time 93.1905: real time 93.2407 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5484: real time 0.5589 MIXING: cpu time 0.0579: real time 0.0579 -------------------------------------------- LOOP: cpu time 94.0211: real time 94.0817 eigenvalue-minimisations : 8600 total energy-change (2. order) :-0.3262829E+01 (-0.1399966E+00) number of electron 1526.0004863 magnetization augmentation part 271.8624650 magnetization Broyden mixing: rms(total) = 0.27381E+01 rms(broyden)= 0.27381E+01 rms(prec ) = 0.34437E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6606 2.6789 2.1137 2.1137 1.7082 1.7082 0.9859 0.9859 1.2776 1.2776 1.3038 0.7452 0.7452 0.7200 0.7200 0.8027 0.7017 0.7017 0.5998 0.5998 0.3090 0.3090 0.0627 0.0627 0.4575 0.4575 0.0087 0.0746 0.0973 0.4168 0.3785 0.3785 0.3737 0.3292 0.3292 0.3300 0.2991 0.2187 0.2187 0.2752 0.2656 0.2368 0.2368 0.2262 0.2237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668064.04667942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7129.61794170 PAW double counting = 206092.20409609 -204583.22473791 entropy T*S EENTRO = -0.03279661 eigenvalues EBANDS = -26897.17527843 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1107.27084840 eV energy without entropy = -1107.23805178 energy(sigma->0) = -1107.25991619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- POTLOK: cpu time 0.1596: real time 0.1596 SETDIJ: cpu time 0.0571: real time 0.0571 EDDAV: cpu time 101.2336: real time 101.2838 DOS: cpu time 0.0026: real time 0.0026 CHARGE: cpu time 0.5553: real time 0.5619 MIXING: cpu time 0.0566: real time 0.0566 -------------------------------------------- LOOP: cpu time 102.0652: real time 102.1227 eigenvalue-minimisations : 9528 total energy-change (2. order) :-0.1048343E+01 (-0.2914870E-01) number of electron 1526.0004863 magnetization augmentation part 271.8748500 magnetization Broyden mixing: rms(total) = 0.28556E+01 rms(broyden)= 0.28555E+01 rms(prec ) = 0.35438E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6698 2.9322 1.4857 1.4857 1.8162 1.8162 1.7128 1.7128 0.8592 0.8592 1.0430 1.0430 0.4263 0.4263 0.7696 0.7696 0.1962 0.1113 0.5713 0.5713 0.5918 0.0110 0.4916 0.4916 0.3711 0.3711 0.0679 0.3941 0.3941 0.1246 0.3309 0.3309 0.1936 0.2196 0.2250 0.2345 0.2345 0.3015 0.2656 0.2656 0.2755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668055.19312476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7129.64419584 PAW double counting = 206244.92360059 -204735.79640798 entropy T*S EENTRO = -0.03267057 eigenvalues EBANDS = -26907.25139087 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1108.31919156 eV energy without entropy = -1108.28652098 energy(sigma->0) = -1108.30830136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- POTLOK: cpu time 0.1958: real time 0.1957 SETDIJ: cpu time 0.0669: real time 0.0669 EDDAV: cpu time 95.1498: real time 95.2078 DOS: cpu time 0.0037: real time 0.0037 CHARGE: cpu time 0.5731: real time 0.5795 MIXING: cpu time 0.0485: real time 0.0485 -------------------------------------------- LOOP: cpu time 96.0384: real time 96.1027 eigenvalue-minimisations : 8760 total energy-change (2. order) : 0.1233330E+02 (-0.2658146E+00) number of electron 1526.0004857 magnetization augmentation part 271.8785003 magnetization Broyden mixing: rms(total) = 0.24590E+01 rms(broyden)= 0.24590E+01 rms(prec ) = 0.30837E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6768 2.9341 1.8798 1.8798 1.8173 1.8173 1.2221 1.2221 1.0402 1.0402 1.1308 1.1308 0.7712 0.7712 0.4386 0.4386 0.6104 0.6104 0.1553 0.1553 0.6192 0.5372 0.5372 0.0024 0.3688 0.3688 0.0735 0.4167 0.4167 0.1274 0.3418 0.3418 0.2994 0.2994 0.3011 0.1989 0.2647 0.2647 0.2180 0.2302 0.2302 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668009.54372602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7130.33864499 PAW double counting = 205976.35603032 -204466.05604230 entropy T*S EENTRO = -0.03764796 eigenvalues EBANDS = -26942.42976032 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1095.98589510 eV energy without entropy = -1095.94824713 energy(sigma->0) = -1095.97334577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- POTLOK: cpu time 0.1572: real time 0.1572 SETDIJ: cpu time 0.0674: real time 0.0674 EDDAV: cpu time 96.9108: real time 96.9718 DOS: cpu time 0.0093: real time 0.0093 CHARGE: cpu time 0.7832: real time 0.7905 MIXING: cpu time 0.0611: real time 0.0611 -------------------------------------------- LOOP: cpu time 97.9896: real time 98.0577 eigenvalue-minimisations : 8976 total energy-change (2. order) :-0.2867061E+01 (-0.4331335E-01) number of electron 1526.0004862 magnetization augmentation part 271.8367787 magnetization Broyden mixing: rms(total) = 0.25766E+01 rms(broyden)= 0.25766E+01 rms(prec ) = 0.32059E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6844 2.9294 1.3117 1.3117 1.9345 1.9345 1.8973 1.5816 1.5816 1.1574 0.9040 0.9040 0.4362 0.4362 0.7358 0.7358 0.7778 0.7778 0.6298 0.6298 0.1859 0.1374 0.0021 0.3736 0.3736 0.5012 0.0710 0.4353 0.4353 0.1265 0.3552 0.3552 0.3150 0.3150 0.2010 0.2010 0.2960 0.2268 0.2268 0.2250 0.2413 0.2644 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668054.85373630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7130.46100450 PAW double counting = 206302.67110326 -204792.80234862 entropy T*S EENTRO = -0.02764299 eigenvalues EBANDS = -26899.68794252 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1098.85295649 eV energy without entropy = -1098.82531350 energy(sigma->0) = -1098.84374216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- POTLOK: cpu time 0.1501: real time 0.1500 SETDIJ: cpu time 0.0530: real time 0.0530 EDDAV: cpu time 96.0681: real time 96.1179 DOS: cpu time 0.0033: real time 0.0033 CHARGE: cpu time 0.5474: real time 0.5561 MIXING: cpu time 0.0570: real time 0.0570 -------------------------------------------- LOOP: cpu time 96.8793: real time 96.9378 eigenvalue-minimisations : 8816 total energy-change (2. order) :-0.1087808E+01 (-0.3202898E-01) number of electron 1526.0004860 magnetization augmentation part 271.7926808 magnetization Broyden mixing: rms(total) = 0.26612E+01 rms(broyden)= 0.26612E+01 rms(prec ) = 0.32985E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6944 2.9277 2.4077 1.4279 1.4279 1.6772 1.6772 1.8157 1.7629 0.8393 0.8393 1.0716 0.9273 0.9273 0.4402 0.4402 0.7381 0.7381 0.1462 0.1462 0.6140 0.6140 0.0031 0.3792 0.3792 0.4914 0.0699 0.4431 0.4431 0.3941 0.3941 0.1264 0.3318 0.3149 0.3149 0.2002 0.2078 0.2251 0.2318 0.2318 0.2455 0.2812 0.2700 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668089.69154440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7130.69029193 PAW double counting = 206647.91492553 -205138.03645310 entropy T*S EENTRO = -0.03655324 eigenvalues EBANDS = -26866.16803722 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1099.94076431 eV energy without entropy = -1099.90421108 energy(sigma->0) = -1099.92857990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- POTLOK: cpu time 0.1839: real time 0.1838 SETDIJ: cpu time 0.0728: real time 0.0728 EDDAV: cpu time 98.1330: real time 98.1861 DOS: cpu time 0.0030: real time 0.0030 CHARGE: cpu time 0.5497: real time 0.5583 MIXING: cpu time 0.0665: real time 0.0665 -------------------------------------------- LOOP: cpu time 99.0094: real time 99.0710 eigenvalue-minimisations : 9040 total energy-change (2. order) : 0.3836763E+01 (-0.4830620E-01) number of electron 1526.0004859 magnetization augmentation part 271.7867463 magnetization Broyden mixing: rms(total) = 0.25457E+01 rms(broyden)= 0.25457E+01 rms(prec ) = 0.31623E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7020 2.9281 2.5264 1.5455 1.5455 1.9135 1.6592 1.6592 1.5249 1.1644 1.1644 0.8713 0.8713 0.4393 0.4393 0.9018 0.7461 0.7461 0.1471 0.1471 0.6045 0.6045 0.5761 0.0049 0.5030 0.5030 0.3760 0.3760 0.0714 0.1202 0.3969 0.3883 0.1844 0.1910 0.3362 0.3362 0.3076 0.3076 0.3121 0.2688 0.2688 0.2321 0.2321 0.2250 0.2224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668088.01939590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7130.85955222 PAW double counting = 206688.96148669 -205178.73501105 entropy T*S EENTRO = -0.03551939 eigenvalues EBANDS = -26864.52171993 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1096.10400117 eV energy without entropy = -1096.06848178 energy(sigma->0) = -1096.09216138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- POTLOK: cpu time 0.1905: real time 0.1905 SETDIJ: cpu time 0.0703: real time 0.0703 EDDAV: cpu time 94.8501: real time 94.9068 DOS: cpu time 0.0031: real time 0.0031 -------------------------------------------- LOOP: cpu time 95.1144: real time 95.1710 eigenvalue-minimisations : 8944 total energy-change (2. order) : 0.6771123E+01 (-0.1109154E+00) number of electron 1526.0004859 magnetization augmentation part 271.7867463 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473628.91459565 -Hartree energ DENC = -668078.25496049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7131.36038922 PAW double counting = 206735.85507023 -205224.66174322 entropy T*S EENTRO = -0.03315064 eigenvalues EBANDS = -26868.98508974 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1089.33287845 eV energy without entropy = -1089.29972781 energy(sigma->0) = -1089.32182824 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0818 1.0894 (the norm of the test charge is 1.0000) 1 -74.2622 2 -74.4510 3 -74.4550 4 -74.4871 5 -74.4661 6 -74.4269 7 -74.4745 8 -74.3134 9 -74.4005 10 -74.3911 11 -74.3187 12 -74.3531 13 -74.1764 14 -74.0305 15 -74.4515 16 -74.4971 17 -74.4789 18 -74.4235 19 -74.4740 20 -74.3430 21 -74.3826 22 -74.2213 23 -74.3549 24 -74.3534 25 -74.4621 26 -73.8809 27 -74.4429 28 -74.4942 29 -74.4777 30 -74.4216 31 -74.1578 32 -74.3954 33 -74.4107 34 -74.0579 35 -74.3320 36 -74.3550 37 -74.3180 38 -74.2366 39 -74.4402 40 -74.4872 41 -74.4778 42 -74.4112 43 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AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- CHARGE: cpu time 0.5840: real time 0.5900 FORLOC: cpu time 0.1633: real time 0.1633 FORNL : cpu time 10.1908: real time 10.1959 STRESS: cpu time 26.0377: real time 26.0314 FORCOR: cpu time 0.4782: real time 0.4780 FORHAR: cpu time 0.2483: real time 0.2482 MIXING: cpu time 0.0647: real time 0.0646 OFIELD: cpu time 0.0001: real time 0.0001 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 8581.08345 8581.08345 8581.08345 Ewald 589693.87488589668.21484************ -344.40879 104.99789 -106.48615 Hartree630486.04833630469.03883************ 6.46845 -1.83349 10.45759 E(xc) -7336.29944 -7336.08514 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23.25994 0.236731 -0.074893 -1.866243 7.04480 7.05016 15.17604 -0.013107 0.027221 -0.076024 8.61091 8.61627 13.60993 0.018721 -0.012769 -0.023655 7.04480 7.05016 12.04383 0.018677 -0.001574 0.033380 8.61091 8.61627 16.74215 -0.038564 0.053775 0.008371 7.14379 6.90280 21.38384 0.503682 2.531630 0.260382 8.61091 8.61627 7.34548 0.039108 0.005231 -1.405258 7.04480 7.05016 8.91161 0.005385 -0.011657 -0.149264 8.61091 8.61627 19.87437 0.118050 0.016078 1.005059 7.04480 7.05016 18.30826 0.037501 -0.020739 0.119053 8.61091 8.61627 10.47772 0.031199 -0.003649 0.075518 4.44046 6.51292 22.71886 -136.543140 136.151390 21.952155 ----------------------------------------------------------------------------------- total drift: -0.746684 -0.217460 2.537659 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1089.3328784489 eV energy without entropy= -1089.2997278112 energy(sigma->0) = -1089.32182824 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.3190: real time 0.3189 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 7659.1508: real time 7663.3174 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 2.141 5.869 3.320 11.330 2 2.136 5.855 3.500 11.491 3 2.174 5.995 3.324 11.492 4 2.174 5.995 3.335 11.504 5 2.174 5.995 3.304 11.472 6 2.173 5.995 3.316 11.484 7 2.153 5.941 3.340 11.434 8 2.172 5.983 3.317 11.472 9 2.171 5.990 3.301 11.462 10 2.161 5.968 3.297 11.426 11 2.171 5.990 3.322 11.483 12 2.172 5.993 3.315 11.480 13 2.141 5.869 3.285 11.295 14 2.157 5.914 3.575 11.646 15 2.174 5.995 3.316 11.485 16 2.174 5.994 3.339 11.508 17 2.174 5.995 3.309 11.478 18 2.174 5.994 3.317 11.485 19 2.162 5.954 3.305 11.420 20 2.172 5.982 3.321 11.475 21 2.171 5.990 3.292 11.453 22 2.165 5.970 3.338 11.473 23 2.171 5.989 3.314 11.475 24 2.172 5.993 3.317 11.482 25 2.141 5.868 3.400 11.410 26 2.195 5.933 4.020 12.149 27 2.174 5.995 3.315 11.483 28 2.174 5.994 3.341 11.509 29 2.174 5.995 3.306 11.475 30 2.175 5.993 3.317 11.485 31 2.195 5.989 3.669 11.852 32 2.172 5.981 3.331 11.485 33 2.171 5.989 3.301 11.461 34 2.187 6.000 3.456 11.643 35 2.172 5.991 3.322 11.485 36 2.172 5.993 3.311 11.476 37 2.141 5.869 3.338 11.348 38 2.152 5.884 3.389 11.426 39 2.174 5.994 3.314 11.482 40 2.174 5.994 3.335 11.503 41 2.174 5.995 3.307 11.476 42 2.174 5.994 3.314 11.482 43 2.195 5.989 3.668 11.852 44 2.173 5.982 3.321 11.475 45 2.171 5.989 3.299 11.459 46 2.160 5.966 3.330 11.456 47 2.172 5.991 3.321 11.483 48 2.172 5.993 3.314 11.479 49 2.139 5.869 3.141 11.150 50 2.250 6.194 4.972 13.416 51 2.174 5.994 3.315 11.484 52 2.174 5.994 3.335 11.503 53 2.174 5.995 3.312 11.481 54 2.175 5.993 3.326 11.494 55 2.188 5.995 3.386 11.569 56 2.173 5.982 3.338 11.493 57 2.171 5.990 3.286 11.447 58 2.164 5.977 3.367 11.509 59 2.173 5.992 3.325 11.490 60 2.172 5.992 3.315 11.480 61 2.140 5.871 3.330 11.341 62 2.156 5.912 3.540 11.608 63 2.174 5.993 3.317 11.484 64 2.174 5.994 3.340 11.508 65 2.174 5.994 3.311 11.479 66 2.174 5.994 3.317 11.485 67 2.291 5.777 7.749 15.818 68 2.172 5.981 3.328 11.481 69 2.170 5.989 3.295 11.455 70 2.165 5.970 3.339 11.474 71 2.175 5.985 3.328 11.488 72 2.172 5.992 3.315 11.480 73 2.141 5.869 3.314 11.325 74 2.161 5.864 3.491 11.517 75 2.174 5.995 3.317 11.486 76 2.174 5.995 3.335 11.505 77 2.174 5.995 3.307 11.477 78 2.173 5.992 3.315 11.481 79 2.162 5.953 3.302 11.417 80 2.172 5.982 3.317 11.471 81 2.171 5.990 3.293 11.454 82 2.158 5.965 3.268 11.390 83 2.171 5.990 3.314 11.474 84 2.172 5.993 3.317 11.483 85 2.141 5.871 3.354 11.367 86 2.153 5.885 3.445 11.483 87 2.173 5.995 3.320 11.488 88 2.174 5.994 3.336 11.505 89 2.174 5.995 3.307 11.475 90 2.174 5.994 3.316 11.484 91 2.183 5.966 3.475 11.625 92 2.172 5.981 3.324 11.477 93 2.171 5.989 3.292 11.452 94 2.160 5.966 3.331 11.457 95 2.174 5.987 3.328 11.489 96 2.172 5.993 3.315 11.480 97 2.141 5.871 3.375 11.386 98 2.134 5.853 3.385 11.372 99 2.174 5.994 3.315 11.483 100 2.174 5.995 3.336 11.505 101 2.174 5.995 3.308 11.477 102 2.173 5.995 3.317 11.485 103 2.188 5.994 3.389 11.571 104 2.172 5.982 3.328 11.482 105 2.171 5.989 3.293 11.452 106 2.161 5.968 3.297 11.426 107 2.173 5.992 3.325 11.490 108 2.172 5.993 3.319 11.484 109 1.219 2.251 10.750 14.220 -------------------------------------------------- tot 235.63 647.06 378.06 1260.75 total amount of memory used by VASP MPI-rank0 436012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 22859. 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): 7844.731 User time (sec): 6677.590 System time (sec): 1167.141 Elapsed time (sec): 7865.201 Maximum memory used (kb): 902388. Average memory used (kb): 0. Minor page faults: 1137429 Major page faults: 0 Voluntary context switches: 100242