vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from svn 13539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2021.09.27 16:14:32 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Mo_sv 02Feb2006 POTCAR: PAW_PBE Sn_d 06Sep2000 POTCAR: PAW_PBE Mo_sv 02Feb2006 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Sn_d 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry Optimized for a Real-space Cutoff 1.72 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07 0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07 1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07 1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06 2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07 2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry Optimized for a Real-space Cutoff 1.57 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07 2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06 0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07 0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07 1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06 1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06 PAW_PBE Mo_sv 02Feb2006 : energy of atom 1 EATOM=-1862.2866 kinetic energy error for atom= 0.1354 (will be added to EATOM!!) PAW_PBE Sn_d 06Sep2000 : energy of atom 2 EATOM=-1893.1092 kinetic energy error for atom= 0.0452 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.083 0.084 0.201- 74 2.64 104 2.71 80 2.71 32 2.71 8 2.71 2 0.493 0.753 0.072- 98 1.17 3 0.083 0.084 0.527- 26 2.04 109 2.48 102 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- 53 2.71 41 2.71 17 2.71 5 2.71 51 2.71 39 2.71 15 2.71 3 2.71 5 0.083 0.084 0.418- 100 2.71 76 2.71 28 2.71 4 2.71 108 2.71 36 2.71 84 2.71 12 2.71 6 0.250 0.250 0.581- 26 2.45 51 2.71 39 2.71 15 2.71 3 2.71 59 2.71 23 2.71 47 2.71 11 2.71 19 3.06 7 0.397 0.789 0.428- 65 0.49 28 2.25 64 2.48 36 2.60 16 2.70 109 2.72 41 2.79 72 2.81 63 2.89 52 2.90 29 2.99 24 3.01 8 0.250 0.250 0.255- 57 2.71 45 2.71 21 2.71 9 2.71 49 2.71 37 2.71 13 2.71 1 2.71 74 2.81 9 0.083 0.084 0.309- 74 1.39 108 2.71 84 2.71 36 2.71 12 2.71 104 2.71 80 2.71 32 2.71 8 2.71 10 0.250 0.250 0.690- 19 1.77 59 2.71 47 2.71 23 2.71 11 2.71 79 2.82 11 0.083 0.084 0.636- 79 1.14 19 1.16 26 1.43 106 2.71 82 2.71 34 2.71 10 2.71 102 2.71 30 2.71 78 2.71 6 2.71 12 0.250 0.250 0.364- 57 2.71 45 2.71 21 2.71 9 2.71 53 2.71 41 2.71 17 2.71 5 2.71 13 0.083 0.417 0.201- 92 2.71 80 2.71 20 2.71 8 2.71 14 0.615 0.552 0.885- 62 0.10 15 0.083 0.417 0.527- 90 2.71 78 2.71 18 2.71 6 2.71 88 2.71 76 2.71 16 2.71 4 2.71 31 2.77 16 0.250 0.584 0.473- 7 2.70 53 2.71 17 2.71 65 2.71 29 2.71 51 2.71 15 2.71 63 2.71 27 2.71 109 3.15 17 0.083 0.417 0.418- 88 2.71 76 2.71 16 2.71 4 2.71 96 2.71 84 2.71 24 2.71 12 2.71 18 0.250 0.584 0.581- 51 2.71 15 2.71 63 2.71 27 2.71 59 2.71 23 2.71 71 2.71 35 2.71 19 0.110 0.141 0.670- 79 1.09 11 1.16 10 1.77 82 2.17 26 2.38 34 2.54 23 2.80 106 2.83 6 3.06 47 3.09 20 0.250 0.584 0.255- 57 2.71 21 2.71 69 2.71 33 2.71 49 2.71 13 2.71 61 2.71 25 2.71 21 0.083 0.417 0.309- 96 2.71 84 2.71 24 2.71 12 2.71 92 2.71 80 2.71 20 2.71 8 2.71 74 2.77 50 3.03 22 0.250 0.584 0.690- 59 2.71 23 2.71 71 2.71 35 2.71 67 3.09 23 0.083 0.417 0.636- 31 2.13 94 2.71 82 2.71 22 2.71 10 2.71 90 2.71 78 2.71 18 2.71 6 2.71 19 2.80 26 3.01 24 0.250 0.584 0.364- 57 2.71 21 2.71 69 2.71 33 2.71 53 2.71 17 2.71 65 2.71 29 2.71 7 3.01 25 0.083 0.750 0.201- 104 2.71 92 2.71 32 2.71 20 2.71 26 0.021 0.131 0.593- 11 1.43 78 1.53 3 2.04 102 2.26 79 2.33 19 2.38 6 2.45 43 2.77 83 2.86 31 2.92 30 2.96 23 3.01 27 0.083 0.750 0.527- 109 2.35 102 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- 109 0.86 7 2.25 41 2.71 5 2.71 65 2.71 29 2.71 39 2.71 3 2.71 63 2.71 27 2.71 29 0.083 0.750 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 7 2.99 30 0.250 0.917 0.581- 67 2.19 109 2.29 39 2.71 3 2.71 63 2.71 27 2.71 47 2.71 11 2.71 71 2.71 35 2.71 26 2.96 31 0.887 0.410 0.599- 78 1.61 95 1.68 90 1.73 43 1.78 23 2.13 87 2.43 15 2.77 26 2.92 82 3.05 94 3.11 32 0.250 0.917 0.255- 45 2.71 9 2.71 69 2.71 33 2.71 37 2.71 1 2.71 61 2.71 25 2.71 33 0.083 0.750 0.309- 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- 67 1.98 79 2.50 19 2.54 47 2.71 11 2.71 71 2.71 35 2.71 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 67 2.91 79 3.07 36 0.250 0.917 0.364- 7 2.60 45 2.71 9 2.71 69 2.71 33 2.71 41 2.71 5 2.71 65 2.71 29 2.71 37 0.416 0.084 0.201- 68 2.71 32 2.71 44 2.71 8 2.71 38 0.728 0.062 0.917- 91 3.01 39 0.416 0.084 0.527- 109 2.32 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 7 2.79 42 0.583 0.250 0.581- 43 1.72 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 0.761 0.270 0.594- 78 1.51 42 1.72 31 1.78 95 1.84 83 2.12 87 2.38 75 2.60 26 2.77 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 0.309- 72 2.71 36 2.71 48 2.71 12 2.71 68 2.71 32 2.71 44 2.71 8 2.71 46 0.583 0.250 0.690- 103 1.78 59 2.71 47 2.71 95 2.71 83 2.71 47 0.416 0.084 0.636- 67 2.26 70 2.71 34 2.71 46 2.71 10 2.71 66 2.71 30 2.71 42 2.71 6 2.71 19 3.09 48 0.583 0.250 0.364- 50 2.53 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 44 2.71 20 2.71 8 2.71 50 0.772 0.424 0.337- 93 0.82 96 2.17 84 2.26 89 2.35 60 2.45 48 2.53 21 3.03 92 3.10 51 0.416 0.417 0.527- 54 2.71 42 2.71 18 2.71 6 2.71 52 2.71 40 2.71 16 2.71 4 2.71 52 0.583 0.584 0.473- 53 2.71 65 2.71 89 2.71 101 2.71 51 2.71 63 2.71 87 2.71 99 2.71 7 2.90 53 0.416 0.417 0.418- 52 2.71 40 2.71 16 2.71 4 2.71 60 2.71 24 2.71 48 2.71 12 2.71 54 0.583 0.584 0.581- 51 2.71 63 2.71 87 2.71 99 2.71 59 2.71 95 2.71 71 2.71 107 2.71 55 0.739 0.546 0.695- 103 1.49 58 1.52 94 1.71 95 2.09 107 2.57 56 0.583 0.584 0.255- 57 2.71 69 2.71 93 2.71 105 2.71 49 2.71 61 2.71 85 2.71 97 2.71 57 0.416 0.417 0.309- 60 2.71 48 2.71 24 2.71 12 2.71 56 2.71 44 2.71 20 2.71 8 2.71 58 0.583 0.584 0.690- 103 1.48 55 1.52 59 2.71 95 2.71 71 2.71 107 2.71 59 0.416 0.417 0.636- 103 2.63 58 2.71 22 2.71 46 2.71 10 2.71 54 2.71 18 2.71 42 2.71 6 2.71 60 0.583 0.584 0.364- 50 2.45 57 2.71 69 2.71 93 2.71 105 2.71 53 2.71 65 2.71 89 2.71 101 2.71 61 0.416 0.750 0.201- 68 2.71 56 2.71 32 2.71 20 2.71 62 0.615 0.542 0.883- 14 0.10 63 0.416 0.750 0.527- 109 2.18 66 2.71 54 2.71 30 2.71 18 2.71 64 2.71 52 2.71 28 2.71 16 2.71 7 2.89 64 0.583 0.917 0.473- 7 2.48 41 2.71 65 2.71 77 2.71 101 2.71 39 2.71 63 2.71 75 2.71 99 2.71 109 3.13 65 0.416 0.750 0.418- 7 0.49 64 2.71 52 2.71 28 2.71 16 2.71 72 2.71 60 2.71 36 2.71 24 2.71 109 3.17 66 0.583 0.917 0.581- 67 2.66 39 2.71 63 2.71 75 2.71 99 2.71 47 2.71 71 2.71 83 2.71 107 2.71 67 0.377 0.847 0.641- 71 0.99 34 1.98 30 2.19 47 2.26 70 2.49 66 2.66 35 2.91 22 3.09 68 0.583 0.917 0.255- 45 2.71 69 2.71 81 2.71 105 2.71 37 2.71 61 2.71 73 2.71 97 2.71 69 0.416 0.750 0.309- 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- 67 2.49 47 2.71 71 2.71 83 2.71 107 2.71 71 0.416 0.750 0.636- 67 0.99 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 69 2.71 81 2.71 105 2.71 41 2.71 65 2.71 77 2.71 101 2.71 7 2.81 73 0.750 0.084 0.201- 104 2.71 68 2.71 80 2.71 44 2.71 74 0.980 0.153 0.283- 80 1.36 9 1.39 81 2.38 104 2.43 84 2.57 1 2.64 21 2.77 8 2.81 75 0.750 0.084 0.527- 43 2.60 102 2.71 66 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71 76 0.916 0.250 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- 100 2.71 64 2.71 76 2.71 40 2.71 108 2.71 72 2.71 84 2.71 48 2.71 78 0.916 0.250 0.581- 43 1.51 26 1.53 31 1.61 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 0.030 0.055 0.670- 19 1.09 11 1.14 106 1.78 82 2.20 26 2.33 34 2.50 10 2.82 83 2.83 102 3.06 35 3.07 80 0.916 0.250 0.255- 74 1.36 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 0.309- 74 2.38 108 2.71 72 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71 82 0.916 0.250 0.690- 19 2.17 79 2.20 23 2.71 11 2.71 95 2.71 83 2.71 31 3.05 83 0.750 0.084 0.636- 43 2.12 106 2.71 70 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71 79 2.83 26 2.86 84 0.916 0.250 0.364- 50 2.26 74 2.57 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- 92 2.71 56 2.71 80 2.71 44 2.71 86 0.086 0.433 0.919- 91 2.85 87 0.750 0.417 0.527- 43 2.38 31 2.43 90 2.71 54 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71 88 0.916 0.584 0.473- 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- 50 2.35 88 2.71 52 2.71 76 2.71 40 2.71 96 2.71 60 2.71 84 2.71 48 2.71 90 0.916 0.584 0.581- 31 1.73 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 0.820 0.344 0.957- 86 2.85 38 3.01 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 50 3.10 93 0.750 0.417 0.309- 50 0.82 96 2.71 60 2.71 84 2.71 48 2.71 92 2.71 56 2.71 80 2.71 44 2.71 94 0.916 0.584 0.690- 55 1.71 23 2.71 95 2.71 35 2.71 107 2.71 103 3.07 31 3.11 95 0.750 0.417 0.636- 31 1.68 43 1.84 103 2.08 55 2.09 94 2.71 58 2.71 82 2.71 46 2.71 90 2.71 54 2.71 78 2.71 42 2.71 96 0.916 0.584 0.364- 50 2.17 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- 104 2.71 92 2.71 68 2.71 56 2.71 98 0.380 0.701 0.070- 2 1.17 99 0.750 0.750 0.527- 102 2.71 90 2.71 66 2.71 54 2.71 100 2.71 88 2.71 64 2.71 52 2.71 100 0.916 0.917 0.473- 5 2.71 29 2.71 77 2.71 101 2.71 3 2.71 27 2.71 75 2.71 99 2.71 101 0.750 0.750 0.418- 100 2.71 88 2.71 64 2.71 52 2.71 108 2.71 72 2.71 96 2.71 60 2.71 102 0.916 0.917 0.581- 26 2.26 3 2.71 27 2.71 75 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71 79 3.06 103 0.626 0.434 0.696- 58 1.48 55 1.49 46 1.78 95 2.08 59 2.63 94 3.07 104 0.916 0.917 0.255- 74 2.43 9 2.71 33 2.71 81 2.71 105 2.71 1 2.71 73 2.71 25 2.71 97 2.71 105 0.750 0.750 0.309- 108 2.71 96 2.71 72 2.71 60 2.71 104 2.71 92 2.71 68 2.71 56 2.71 106 0.916 0.917 0.690- 79 1.78 11 2.71 35 2.71 83 2.71 107 2.71 19 2.83 107 0.750 0.750 0.636- 55 2.57 106 2.71 94 2.71 70 2.71 58 2.71 102 2.71 90 2.71 66 2.71 54 2.71 108 0.916 0.917 0.364- 9 2.71 33 2.71 81 2.71 105 2.71 5 2.71 29 2.71 77 2.71 101 2.71 109 0.262 0.907 0.502- 28 0.86 63 2.18 30 2.29 39 2.32 27 2.35 3 2.48 7 2.72 64 3.13 16 3.15 65 3.17 ----------------------------------------------------------------------------- | | | 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) 0.082854860 0.083805410 0.200631500 0.493064710 0.753165030 0.071535530 0.082854860 0.083805410 0.526983750 0.249521530 0.250472080 0.472592330 0.082854860 0.083805410 0.418200920 0.249521530 0.250472080 0.581375160 0.397275300 0.789037410 0.427745300 0.249521530 0.250472080 0.255026040 0.082854860 0.083805410 0.309418090 0.249521530 0.250472080 0.690157990 0.082854860 0.083805410 0.635766580 0.249521530 0.250472080 0.363809500 0.082854860 0.417138750 0.200631500 0.614554030 0.552179510 0.884515910 0.082854860 0.417138750 0.526983750 0.249521530 0.583805410 0.472592330 0.082854860 0.417138750 0.418200920 0.249521530 0.583805410 0.581375160 0.109719660 0.140523910 0.670406980 0.249521530 0.583805410 0.255026040 0.082854860 0.417138750 0.309418090 0.249521530 0.583805410 0.690157990 0.082854860 0.417138750 0.635766580 0.249521530 0.583805410 0.363809500 0.082854860 0.750472080 0.200631500 0.020962850 0.130576360 0.593226050 0.082854860 0.750472080 0.526983750 0.249521530 0.917138750 0.472592330 0.082854860 0.750472080 0.418200920 0.249521530 0.917138750 0.581375160 0.886725340 0.410380320 0.598675550 0.249521530 0.917138750 0.255026040 0.082854860 0.750472080 0.309418090 0.249521530 0.917138750 0.690157990 0.082854860 0.750472080 0.635766580 0.249521530 0.917138750 0.363809500 0.416188200 0.083805410 0.200631500 0.727652570 0.062412540 0.916721300 0.416188200 0.083805410 0.526983750 0.582854860 0.250472080 0.472592330 0.416188200 0.083805410 0.418200920 0.582854860 0.250472080 0.581375160 0.761242320 0.269511510 0.594034710 0.582854860 0.250472080 0.255026040 0.416188200 0.083805410 0.309418090 0.582854860 0.250472080 0.690157990 0.416188200 0.083805410 0.635766580 0.582854860 0.250472080 0.363809500 0.416188200 0.417138750 0.200631500 0.771720950 0.424283120 0.336776580 0.416188200 0.417138750 0.526983750 0.582854860 0.583805410 0.472592330 0.416188200 0.417138750 0.418200920 0.582854860 0.583805410 0.581375160 0.738908330 0.545662510 0.694944300 0.582854860 0.583805410 0.255026040 0.416188200 0.417138750 0.309418090 0.582854860 0.583805410 0.690157990 0.416188200 0.417138750 0.635766580 0.582854860 0.583805410 0.363809500 0.416188200 0.750472080 0.200631500 0.615216940 0.542366210 0.882991190 0.416188200 0.750472080 0.526983750 0.582854860 0.917138750 0.472592330 0.416188200 0.750472080 0.418200920 0.582854860 0.917138750 0.581375160 0.377130080 0.846788090 0.640636580 0.582854860 0.917138750 0.255026040 0.416188200 0.750472080 0.309418090 0.582854860 0.917138750 0.690157990 0.416188200 0.750472080 0.635766580 0.582854860 0.917138750 0.363809500 0.749521530 0.083805410 0.200631500 0.979784490 0.152967740 0.283030860 0.749521530 0.083805410 0.526983750 0.916188200 0.250472080 0.472592330 0.749521530 0.083805410 0.418200920 0.916188200 0.250472080 0.581375160 0.030159490 0.055428870 0.670217930 0.916188200 0.250472080 0.255026040 0.749521530 0.083805410 0.309418090 0.916188200 0.250472080 0.690157990 0.749521530 0.083805410 0.635766580 0.916188200 0.250472080 0.363809500 0.749521530 0.417138750 0.200631500 0.086181600 0.433461620 0.919238780 0.749521530 0.417138750 0.526983750 0.916188200 0.583805410 0.472592330 0.749521530 0.417138750 0.418200920 0.916188200 0.583805410 0.581375160 0.819601950 0.344454750 0.956581300 0.916188200 0.583805410 0.255026040 0.749521530 0.417138750 0.309418090 0.916188200 0.583805410 0.690157990 0.749521530 0.417138750 0.635766580 0.916188200 0.583805410 0.363809500 0.749521530 0.750472080 0.200631500 0.379654500 0.701259840 0.070370520 0.749521530 0.750472080 0.526983750 0.916188200 0.917138750 0.472592330 0.749521530 0.750472080 0.418200920 0.916188200 0.917138750 0.581375160 0.626375270 0.433840770 0.695668570 0.916188200 0.917138750 0.255026040 0.749521530 0.750472080 0.309418090 0.916188200 0.917138750 0.690157990 0.749521530 0.750472080 0.635766580 0.916188200 0.917138750 0.363809500 0.262242660 0.906565610 0.502000470 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.053210 0.000000 0.000000 1.000000 0.000000 0.053210 0.000000 1.000000 0.053210 0.053210 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 916 number of dos NEDOS = 301 number of ions NIONS = 109 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 145152 max r-space proj IRMAX = 1268 max aug-charges IRDMAX= 2749 dimension x,y,z NGX = 36 NGY = 36 NGZ = 112 dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 224 support grid NGXF= 72 NGYF= 72 NGZF= 224 ions per type = 108 1 NGX,Y,Z is equivalent to a cutoff of 6.37, 6.37, 6.47 a.u. NGXF,Y,Z is equivalent to a cutoff of 12.74, 12.74, 12.93 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 242.7 eV 17.84 Ry 4.22 a.u. 11.94 11.94 36.57*2*pi/ulx,y,z ENINI = 242.7 initial cutoff ENAUG = 446.0 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.202E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 95.94118.71 Ionic Valenz ZVAL = 14.00 14.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.41 virtual crystal weights VCA = 1.00 1.00 NELECT = 1526.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.27E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 23.32 157.40 Fermi-wavevector in a.u.,A,eV,Ry = 1.380957 2.609631 25.946888 1.907043 Thomas-Fermi vector in A = 2.505786 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 153 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 242.68 volume of cell : 2542.37 direct lattice vectors reciprocal lattice vectors 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000 0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302 length of vectors 9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.05321040 0.00000000 0.00000000 0.250 0.00000000 0.05321040 0.00000000 0.250 0.05321040 0.05321040 0.00000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.08285486 0.08380541 0.20063150 0.49306471 0.75316503 0.07153553 0.08285486 0.08380541 0.52698375 0.24952153 0.25047208 0.47259233 0.08285486 0.08380541 0.41820092 0.24952153 0.25047208 0.58137516 0.39727530 0.78903741 0.42774530 0.24952153 0.25047208 0.25502604 0.08285486 0.08380541 0.30941809 0.24952153 0.25047208 0.69015799 0.08285486 0.08380541 0.63576658 0.24952153 0.25047208 0.36380950 0.08285486 0.41713875 0.20063150 0.61455403 0.55217951 0.88451591 0.08285486 0.41713875 0.52698375 0.24952153 0.58380541 0.47259233 0.08285486 0.41713875 0.41820092 0.24952153 0.58380541 0.58137516 0.10971966 0.14052391 0.67040698 0.24952153 0.58380541 0.25502604 0.08285486 0.41713875 0.30941809 0.24952153 0.58380541 0.69015799 0.08285486 0.41713875 0.63576658 0.24952153 0.58380541 0.36380950 0.08285486 0.75047208 0.20063150 0.02096285 0.13057636 0.59322605 0.08285486 0.75047208 0.52698375 0.24952153 0.91713875 0.47259233 0.08285486 0.75047208 0.41820092 0.24952153 0.91713875 0.58137516 0.88672534 0.41038032 0.59867555 0.24952153 0.91713875 0.25502604 0.08285486 0.75047208 0.30941809 0.24952153 0.91713875 0.69015799 0.08285486 0.75047208 0.63576658 0.24952153 0.91713875 0.36380950 0.41618820 0.08380541 0.20063150 0.72765257 0.06241254 0.91672130 0.41618820 0.08380541 0.52698375 0.58285486 0.25047208 0.47259233 0.41618820 0.08380541 0.41820092 0.58285486 0.25047208 0.58137516 0.76124232 0.26951151 0.59403471 0.58285486 0.25047208 0.25502604 0.41618820 0.08380541 0.30941809 0.58285486 0.25047208 0.69015799 0.41618820 0.08380541 0.63576658 0.58285486 0.25047208 0.36380950 0.41618820 0.41713875 0.20063150 0.77172095 0.42428312 0.33677658 0.41618820 0.41713875 0.52698375 0.58285486 0.58380541 0.47259233 0.41618820 0.41713875 0.41820092 0.58285486 0.58380541 0.58137516 0.73890833 0.54566251 0.69494430 0.58285486 0.58380541 0.25502604 0.41618820 0.41713875 0.30941809 0.58285486 0.58380541 0.69015799 0.41618820 0.41713875 0.63576658 0.58285486 0.58380541 0.36380950 0.41618820 0.75047208 0.20063150 0.61521694 0.54236621 0.88299119 0.41618820 0.75047208 0.52698375 0.58285486 0.91713875 0.47259233 0.41618820 0.75047208 0.41820092 0.58285486 0.91713875 0.58137516 0.37713008 0.84678809 0.64063658 0.58285486 0.91713875 0.25502604 0.41618820 0.75047208 0.30941809 0.58285486 0.91713875 0.69015799 0.41618820 0.75047208 0.63576658 0.58285486 0.91713875 0.36380950 0.74952153 0.08380541 0.20063150 0.97978449 0.15296774 0.28303086 0.74952153 0.08380541 0.52698375 0.91618820 0.25047208 0.47259233 0.74952153 0.08380541 0.41820092 0.91618820 0.25047208 0.58137516 0.03015949 0.05542887 0.67021793 0.91618820 0.25047208 0.25502604 0.74952153 0.08380541 0.30941809 0.91618820 0.25047208 0.69015799 0.74952153 0.08380541 0.63576658 0.91618820 0.25047208 0.36380950 0.74952153 0.41713875 0.20063150 0.08618160 0.43346162 0.91923878 0.74952153 0.41713875 0.52698375 0.91618820 0.58380541 0.47259233 0.74952153 0.41713875 0.41820092 0.91618820 0.58380541 0.58137516 0.81960195 0.34445475 0.95658130 0.91618820 0.58380541 0.25502604 0.74952153 0.41713875 0.30941809 0.91618820 0.58380541 0.69015799 0.74952153 0.41713875 0.63576658 0.91618820 0.58380541 0.36380950 0.74952153 0.75047208 0.20063150 0.37965450 0.70125984 0.07037052 0.74952153 0.75047208 0.52698375 0.91618820 0.91713875 0.47259233 0.74952153 0.75047208 0.41820092 0.91618820 0.91713875 0.58137516 0.62637527 0.43384077 0.69566857 0.91618820 0.91713875 0.25502604 0.74952153 0.75047208 0.30941809 0.91618820 0.91713875 0.69015799 0.74952153 0.75047208 0.63576658 0.91618820 0.91713875 0.36380950 0.26224266 0.90656561 0.50200047 position of ions in cartesian coordinates (Angst): 0.77855895 0.78749094 5.77684297 4.63316144 7.07723571 2.05974398 0.77855895 0.78749094 15.17360121 2.34466898 2.35360098 13.60749274 0.77855895 0.78749094 12.04138455 2.34466898 2.35360098 16.73970939 3.73306092 7.41431627 12.31619875 2.34466898 2.35360098 7.34304128 0.77855895 0.78749094 8.90916789 2.34466898 2.35360098 19.87192605 0.77855895 0.78749094 18.30581787 2.34466898 2.35360098 10.47527608 0.77855895 3.91971101 5.77684297 5.77475527 5.18864311 25.46813195 0.77855895 3.91971101 15.17360121 2.34466898 5.48582094 13.60749274 0.77855895 3.91971101 12.04138455 2.34466898 5.48582094 16.73970939 1.03099834 1.32045540 19.30322930 2.34466898 5.48582094 7.34304128 0.77855895 3.91971101 8.90916789 2.34466898 5.48582094 19.87192605 0.77855895 3.91971101 18.30581787 2.34466898 5.48582094 10.47527608 0.77855895 7.05193098 5.77684297 0.19698077 1.22698166 17.08093563 0.77855895 7.05193098 15.17360121 2.34466898 8.61804101 13.60749274 0.77855895 7.05193098 12.04138455 2.34466898 8.61804101 16.73970939 8.33225653 3.85620434 17.23784471 2.34466898 8.61804101 7.34304128 0.77855895 7.05193098 8.90916789 2.34466898 8.61804101 19.87192605 0.77855895 7.05193098 18.30581787 2.34466898 8.61804101 10.47527608 3.91077901 0.78749094 5.77684297 6.83750380 0.58646942 26.39543141 3.91077901 0.78749094 15.17360121 5.47688895 2.35360098 13.60749274 3.91077901 0.78749094 12.04138455 5.47688895 2.35360098 16.73970939 7.15313526 2.53250803 17.10421962 5.47688895 2.35360098 7.34304128 3.91077901 0.78749094 8.90916789 5.47688895 2.35360098 19.87192605 3.91077901 0.78749094 18.30581787 5.47688895 2.35360098 10.47527608 3.91077901 3.91971101 5.77684297 7.25159938 3.98684422 9.69690910 3.91077901 3.91971101 15.17360121 5.47688895 5.48582094 13.60749274 3.91077901 3.91971101 12.04138455 5.47688895 5.48582094 16.73970939 6.94327035 5.12740508 20.00973971 5.47688895 5.48582094 7.34304128 3.91077901 3.91971101 8.90916789 5.47688895 5.48582094 19.87192605 3.91077901 3.91971101 18.30581787 5.47688895 5.48582094 10.47527608 3.91077901 7.05193098 5.77684297 5.78098441 5.09643087 25.42423023 3.91077901 7.05193098 15.17360121 5.47688895 8.61804101 13.60749274 3.91077901 7.05193098 12.04138455 5.47688895 8.61804101 16.73970939 3.54376314 7.95697977 18.44604124 5.47688895 8.61804101 7.34304128 3.91077901 7.05193098 8.90916789 5.47688895 8.61804101 19.87192605 3.91077901 7.05193098 18.30581787 5.47688895 8.61804101 10.47527608 7.04299898 0.78749094 5.77684297 9.20670173 1.43738584 8.14939246 7.04299898 0.78749094 15.17360121 8.60910901 2.35360098 13.60749274 7.04299898 0.78749094 12.04138455 8.60910901 2.35360098 16.73970939 0.28339847 0.52084625 19.29778592 8.60910901 2.35360098 7.34304128 7.04299898 0.78749094 8.90916789 8.60910901 2.35360098 19.87192605 7.04299898 0.78749094 18.30581787 8.60910901 2.35360098 10.47527608 7.04299898 3.91971101 5.77684297 0.80981919 4.07309147 26.46791796 7.04299898 3.91971101 15.17360121 8.60910901 5.48582094 13.60749274 7.04299898 3.91971101 12.04138455 8.60910901 5.48582094 16.73970939 7.70152086 3.23672417 27.54313235 8.60910901 5.48582094 7.34304128 7.04299898 3.91971101 8.90916789 8.60910901 5.48582094 19.87192605 7.04299898 3.91971101 18.30581787 8.60910901 5.48582094 10.47527608 7.04299898 7.05193098 5.77684297 3.56748425 6.58950029 2.02619949 7.04299898 7.05193098 15.17360121 8.60910901 8.61804101 13.60749274 7.04299898 7.05193098 12.04138455 8.60910901 8.61804101 16.73970939 5.88583544 4.07665421 20.03059384 8.60910901 8.61804101 7.34304128 7.04299898 7.05193098 8.90916789 8.60910901 8.61804101 19.87192605 7.04299898 7.05193098 18.30581787 8.60910901 8.61804101 10.47527608 2.46420511 8.51868880 14.45425013 -------------------------------------------------------------------------------------------------------- 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 436013. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 22860. kBytes fftplans : 10400. kBytes grid : 22187. kBytes one-center: 1695. kBytes wavefun : 348871. kBytes INWAV: cpu time 0.0001: real time 0.0001 Broyden mixing: mesh for mixing (old mesh) NGX = 23 NGY = 23 NGZ = 73 (NGX = 72 NGY = 72 NGZ =224) gives a total of 38617 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1526.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1205 Maximum index for augmentation-charges 624 (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 0.2473: real time 0.2472 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.4058: real time 0.4057 SETDIJ: cpu time 0.1079: real time 0.1079 EDDAV: cpu time 152.8471: real time 153.0089 DOS: cpu time 0.0059: real time 0.0059 -------------------------------------------- LOOP: cpu time 153.3685: real time 153.5302 eigenvalue-minimisations : 9656 total energy-change (2. order) : 0.4210027E+05 (-0.7506255E+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 = 694868.38967899 -Hartree energ DENC = -856572.23248096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7464.60979414 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.00846323 eigenvalues EBANDS = -17206.02537016 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 42100.27386245 eV energy without entropy = 42100.28232568 energy(sigma->0) = 42100.27668353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 113.3231: real time 113.3899 DOS: cpu time 0.0073: real time 0.0073 -------------------------------------------- LOOP: cpu time 113.3307: real time 113.3975 eigenvalue-minimisations : 7944 total energy-change (2. order) :-0.1463213E+05 (-0.1410196E+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 = 694868.38967899 -Hartree energ DENC = -856572.23248096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7464.60979414 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.00393774 eigenvalues EBANDS = -31838.16045611 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 27468.14330199 eV energy without entropy = 27468.14723974 energy(sigma->0) = 27468.14461458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 131.5662: real time 131.6678 DOS: cpu time 0.0055: real time 0.0055 -------------------------------------------- LOOP: cpu time 131.5720: real time 131.6736 eigenvalue-minimisations : 9912 total energy-change (2. order) :-0.7916600E+03 (-0.7525328E+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 = 694868.38967899 -Hartree energ DENC = -856572.23248096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7464.60979414 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = 0.02056910 eigenvalues EBANDS = -32629.84496658 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 26676.48329836 eV energy without entropy = 26676.46272926 energy(sigma->0) = 26676.47644199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 117.8203: real time 117.8932 DOS: cpu time 0.0228: real time 0.0228 -------------------------------------------- LOOP: cpu time 117.8435: real time 117.9164 eigenvalue-minimisations : 9016 total energy-change (2. order) :-0.3401503E+02 (-0.3277954E+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 = 694868.38967899 -Hartree energ DENC = -856572.23248096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7464.60979414 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = 0.04237657 eigenvalues EBANDS = -32663.88180003 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 26642.46827239 eV energy without entropy = 26642.42589582 energy(sigma->0) = 26642.45414686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 124.9543: real time 125.0124 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.5857: real time 0.5926 MIXING: cpu time 0.0076: real time 0.0076 -------------------------------------------- LOOP: cpu time 125.5523: real time 125.6172 eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.2000692E+01 (-0.1970658E+01) number of electron 1526.0005711 magnetization augmentation part 301.0725498 magnetization Broyden mixing: rms(total) = 0.24619E+03 rms(broyden)= 0.24619E+03 rms(prec ) = 0.24640E+03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -856572.23248096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7464.60979414 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = 0.04161469 eigenvalues EBANDS = -32665.88173037 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 26640.46758016 eV energy without entropy = 26640.42596548 energy(sigma->0) = 26640.45370860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.1629: real time 0.1629 SETDIJ: cpu time 0.0647: real time 0.0646 EDDAV: cpu time 128.9671: real time 129.0132 DOS: cpu time 0.0031: real time 0.0031 CHARGE: cpu time 0.5600: real time 0.5668 MIXING: cpu time 0.0069: real time 0.0069 -------------------------------------------- LOOP: cpu time 129.7653: real time 129.8181 eigenvalue-minimisations : 11376 total energy-change (2. order) :-0.6287662E+04 (-0.5881137E+04) number of electron 1526.0006207 magnetization augmentation part 262.1728055 magnetization Broyden mixing: rms(total) = 0.14782E+03 rms(broyden)= 0.14782E+03 rms(prec ) = 0.16360E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8208 0.8208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -871010.63435589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7440.43884535 PAW double counting = 1411546.75904926 -1409674.12980916 entropy T*S EENTRO = -0.05686864 eigenvalues EBANDS = -24404.43249441 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 20352.80605605 eV energy without entropy = 20352.86292469 energy(sigma->0) = 20352.82501226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.1611: real time 0.1611 SETDIJ: cpu time 0.0634: real time 0.0633 EDDAV: cpu time 131.9784: real time 132.0369 DOS: cpu time 0.0031: real time 0.0031 CHARGE: cpu time 0.4969: real time 0.5028 MIXING: cpu time 0.0071: real time 0.0071 -------------------------------------------- LOOP: cpu time 132.7106: real time 132.7750 eigenvalue-minimisations : 11552 total energy-change (2. order) :-0.5071159E+05 (-0.1129497E+06) number of electron 1526.0008300 magnetization augmentation part 303.8730804 magnetization Broyden mixing: rms(total) = 0.23581E+03 rms(broyden)= 0.23580E+03 rms(prec ) = 0.25705E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6726 1.1070 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -799544.85920830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7362.21967237 PAW double counting = 2002012.35683541 -2000295.35311168 entropy T*S EENTRO = -0.02286142 eigenvalues EBANDS = -146347.98596934 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -30358.78295342 eV energy without entropy = -30358.76009201 energy(sigma->0) = -30358.77533295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.1509: real time 0.1509 SETDIJ: cpu time 0.0730: real time 0.0730 EDDAV: cpu time 124.0840: real time 124.1476 DOS: cpu time 0.0028: real time 0.0028 CHARGE: cpu time 0.4993: real time 0.5063 MIXING: cpu time 0.0084: real time 0.0084 -------------------------------------------- LOOP: cpu time 124.8189: real time 124.8894 eigenvalue-minimisations : 10964 total energy-change (2. order) : 0.3439649E+05 (-0.8663704E+04) number of electron 1526.0008822 magnetization augmentation part 334.2715954 magnetization Broyden mixing: rms(total) = 0.19264E+03 rms(broyden)= 0.19264E+03 rms(prec ) = 0.20579E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6399 1.3352 0.2922 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -798513.09362192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7245.94837591 PAW double counting = 2789145.64540642 -2787642.55821982 entropy T*S EENTRO = -0.00120693 eigenvalues EBANDS = -112653.09850602 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4037.70391717 eV energy without entropy = 4037.70512410 energy(sigma->0) = 4037.70431948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.1545: real time 0.1545 SETDIJ: cpu time 0.0567: real time 0.0567 EDDAV: cpu time 131.3503: real time 131.3943 DOS: cpu time 0.0050: real time 0.0050 CHARGE: cpu time 0.5143: real time 0.5216 MIXING: cpu time 0.0099: real time 0.0099 -------------------------------------------- LOOP: cpu time 132.0912: real time 132.1425 eigenvalue-minimisations : 11976 total energy-change (2. order) : 0.1107224E+05 (-0.4924549E+04) number of electron 1526.0008766 magnetization augmentation part 342.2836583 magnetization Broyden mixing: rms(total) = 0.22621E+03 rms(broyden)= 0.22621E+03 rms(prec ) = 0.23538E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7836 2.1917 0.3771 0.3771 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -812171.60380620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7216.31424647 PAW double counting = 3378152.15515750 -3376665.40735972 entropy T*S EENTRO = 0.00608343 eigenvalues EBANDS = -87876.37955291 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 15109.94645810 eV energy without entropy = 15109.94037467 energy(sigma->0) = 15109.94443029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.1733: real time 0.1732 SETDIJ: cpu time 0.0601: real time 0.0601 EDDAV: cpu time 127.5556: real time 127.6041 DOS: cpu time 0.0046: real time 0.0046 CHARGE: cpu time 0.5938: real time 0.6005 MIXING: cpu time 0.0125: real time 0.0125 -------------------------------------------- LOOP: cpu time 128.4005: real time 128.4556 eigenvalue-minimisations : 10888 total energy-change (2. order) : 0.5792548E+04 (-0.3057380E+04) number of electron 1526.0009148 magnetization augmentation part 344.4035042 magnetization Broyden mixing: rms(total) = 0.13323E+03 rms(broyden)= 0.13322E+03 rms(prec ) = 0.13645E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7348 2.2006 0.4263 0.4263 0.3973 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -811125.44918458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7199.09547885 PAW double counting = 5107861.68490919 -5106341.74292854 entropy T*S EENTRO = 0.01163297 eigenvalues EBANDS = -83145.96666235 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 20902.49493508 eV energy without entropy = 20902.48330211 energy(sigma->0) = 20902.49105742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.2033: real time 0.2033 SETDIJ: cpu time 0.0778: real time 0.0778 EDDAV: cpu time 130.3770: real time 130.4355 DOS: cpu time 0.0030: real time 0.0030 CHARGE: cpu time 0.5567: real time 0.5647 MIXING: cpu time 0.0158: real time 0.0158 -------------------------------------------- LOOP: cpu time 131.2342: real time 131.3006 eigenvalue-minimisations : 11240 total energy-change (2. order) : 0.4674411E+03 (-0.1459554E+04) number of electron 1526.0009172 magnetization augmentation part 336.2704113 magnetization Broyden mixing: rms(total) = 0.74159E+02 rms(broyden)= 0.74157E+02 rms(prec ) = 0.84558E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7353 2.2865 0.5222 0.5222 0.4345 0.4345 0.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -816597.12863809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7216.22419125 PAW double counting = 5021355.15553981 -5019793.22886839 entropy T*S EENTRO = -0.01611316 eigenvalues EBANDS = -77265.93181423 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 21369.93598674 eV energy without entropy = 21369.95209989 energy(sigma->0) = 21369.94135779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.2895: real time 0.2895 SETDIJ: cpu time 0.0490: real time 0.0490 EDDAV: cpu time 122.9764: real time 123.0321 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.5323: real time 0.5396 MIXING: cpu time 0.0107: real time 0.0107 -------------------------------------------- LOOP: cpu time 123.8628: real time 123.9257 eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.4063479E+04 (-0.8397559E+04) number of electron 1526.0008333 magnetization augmentation part 324.6156934 magnetization Broyden mixing: rms(total) = 0.14287E+03 rms(broyden)= 0.14287E+03 rms(prec ) = 0.15586E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6412 2.2960 0.5297 0.5297 0.4368 0.4368 0.2140 0.0455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -827749.87725284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7257.43021069 PAW double counting = 5129115.06665182 -5127443.46445391 entropy T*S EENTRO = -0.02788865 eigenvalues EBANDS = -70327.53189091 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 17306.45706573 eV energy without entropy = 17306.48495438 energy(sigma->0) = 17306.46636195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.1765: real time 0.1764 SETDIJ: cpu time 0.0964: real time 0.0964 EDDAV: cpu time 118.7310: real time 118.7829 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5590: real time 0.5683 MIXING: cpu time 0.0121: real time 0.0121 -------------------------------------------- LOOP: cpu time 119.5792: real time 119.6402 eigenvalue-minimisations : 10080 total energy-change (2. order) : 0.9980088E+03 (-0.1081002E+04) number of electron 1526.0008397 magnetization augmentation part 332.7209786 magnetization Broyden mixing: rms(total) = 0.14592E+03 rms(broyden)= 0.14591E+03 rms(prec ) = 0.15927E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5993 2.3394 0.5101 0.5101 0.4380 0.4380 0.2101 0.1745 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -829251.31781719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7260.23862749 PAW double counting = 5139425.07182728 -5137749.27082376 entropy T*S EENTRO = 0.00031232 eigenvalues EBANDS = -67835.11798665 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 18304.46582902 eV energy without entropy = 18304.46551670 energy(sigma->0) = 18304.46572491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.1661: real time 0.1660 SETDIJ: cpu time 0.0642: real time 0.0642 EDDAV: cpu time 111.4435: real time 111.4998 DOS: cpu time 0.0031: real time 0.0031 CHARGE: cpu time 0.5514: real time 0.5586 MIXING: cpu time 0.0146: real time 0.0146 -------------------------------------------- LOOP: cpu time 112.2435: real time 112.3068 eigenvalue-minimisations : 9496 total energy-change (2. order) : 0.8124438E+03 (-0.7452136E+02) number of electron 1526.0008584 magnetization augmentation part 332.8034115 magnetization Broyden mixing: rms(total) = 0.13775E+03 rms(broyden)= 0.13775E+03 rms(prec ) = 0.15134E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5817 2.3640 0.4876 0.4876 0.4298 0.4298 0.3196 0.3196 0.2228 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -829097.55362708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7269.77251893 PAW double counting = 5173503.14373223 -5171796.93539294 entropy T*S EENTRO = -0.04697288 eigenvalues EBANDS = -67216.33236327 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 19116.90958453 eV energy without entropy = 19116.95655741 energy(sigma->0) = 19116.92524216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.2080: real time 0.2079 SETDIJ: cpu time 0.0500: real time 0.0500 EDDAV: cpu time 121.8867: real time 121.9446 DOS: cpu time 0.0077: real time 0.0077 CHARGE: cpu time 0.5766: real time 0.5849 MIXING: cpu time 0.0169: real time 0.0169 -------------------------------------------- LOOP: cpu time 122.7463: real time 122.8125 eigenvalue-minimisations : 10096 total energy-change (2. order) : 0.2944530E+04 (-0.3736935E+02) number of electron 1526.0008748 magnetization augmentation part 330.4412622 magnetization Broyden mixing: rms(total) = 0.10183E+03 rms(broyden)= 0.10182E+03 rms(prec ) = 0.11282E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5451 2.3310 0.3766 0.3766 0.4846 0.4846 0.4215 0.4215 0.2113 0.1714 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -829070.45734080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7280.41540608 PAW double counting = 5221288.79136799 -5219553.31375525 entropy T*S EENTRO = -0.06514352 eigenvalues EBANDS = -64338.79313506 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 22061.43908897 eV energy without entropy = 22061.50423248 energy(sigma->0) = 22061.46080347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.2228: real time 0.2227 SETDIJ: cpu time 0.2883: real time 0.2882 EDDAV: cpu time 118.4829: real time 118.5588 DOS: cpu time 0.0068: real time 0.0068 CHARGE: cpu time 0.7048: real time 0.7167 MIXING: cpu time 0.0277: real time 0.0277 -------------------------------------------- LOOP: cpu time 119.7339: real time 119.8215 eigenvalue-minimisations : 9848 total energy-change (2. order) : 0.2516077E+04 (-0.4398366E+03) number of electron 1526.0008033 magnetization augmentation part 318.8900587 magnetization Broyden mixing: rms(total) = 0.59866E+02 rms(broyden)= 0.59865E+02 rms(prec ) = 0.63294E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5345 2.2329 0.4093 0.4093 0.4707 0.4707 0.4149 0.4149 0.2905 0.2905 0.2765 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -829982.45311020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7296.89771907 PAW double counting = 5126091.09354081 -5124317.92328664 entropy T*S EENTRO = -0.01761039 eigenvalues EBANDS = -60964.94329859 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 24577.51564360 eV energy without entropy = 24577.53325399 energy(sigma->0) = 24577.52151373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.2055: real time 0.2054 SETDIJ: cpu time 0.0763: real time 0.0763 EDDAV: cpu time 120.1693: real time 120.2675 DOS: cpu time 0.0065: real time 0.0065 CHARGE: cpu time 0.5820: real time 0.5889 MIXING: cpu time 0.0184: real time 0.0184 -------------------------------------------- LOOP: cpu time 121.0588: real time 121.1639 eigenvalue-minimisations : 10184 total energy-change (2. order) : 0.1096815E+03 (-0.2487517E+03) number of electron 1526.0007594 magnetization augmentation part 315.4649939 magnetization Broyden mixing: rms(total) = 0.54662E+02 rms(broyden)= 0.54661E+02 rms(prec ) = 0.56623E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5336 2.2245 0.4719 0.4719 0.4574 0.4574 0.3969 0.3969 0.4156 0.4156 0.2038 0.2460 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -831933.74733822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7297.04664533 PAW double counting = 5017349.52075942 -5015577.28629594 entropy T*S EENTRO = -0.01532954 eigenvalues EBANDS = -58903.18299573 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 24687.19713486 eV energy without entropy = 24687.21246440 energy(sigma->0) = 24687.20224471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.2296: real time 0.2296 SETDIJ: cpu time 0.0728: real time 0.0728 EDDAV: cpu time 125.5684: real time 125.6758 DOS: cpu time 0.0061: real time 0.0061 CHARGE: cpu time 0.7287: real time 0.7364 MIXING: cpu time 0.0131: real time 0.0131 -------------------------------------------- LOOP: cpu time 126.6194: real time 126.7345 eigenvalue-minimisations : 10472 total energy-change (2. order) :-0.9531141E+03 (-0.5676068E+02) number of electron 1526.0008722 magnetization augmentation part 325.6083865 magnetization Broyden mixing: rms(total) = 0.66266E+02 rms(broyden)= 0.66265E+02 rms(prec ) = 0.75287E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5212 2.2357 0.5499 0.5499 0.4753 0.4753 0.4189 0.4189 0.4122 0.4122 0.2163 0.2163 0.2164 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -831608.78125157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7288.93985574 PAW double counting = 4948658.23457123 -4946910.31818280 entropy T*S EENTRO = 0.00229568 eigenvalues EBANDS = -60148.85592554 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 23734.08305228 eV energy without entropy = 23734.08075660 energy(sigma->0) = 23734.08228705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.1662: real time 0.1662 SETDIJ: cpu time 0.0652: real time 0.0652 EDDAV: cpu time 120.4094: real time 120.5469 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.6471: real time 0.6548 MIXING: cpu time 0.0223: real time 0.0223 -------------------------------------------- LOOP: cpu time 121.3162: real time 121.4612 eigenvalue-minimisations : 9432 total energy-change (2. order) : 0.6288987E+03 (-0.3285135E+02) number of electron 1526.0009394 magnetization augmentation part 331.9131700 magnetization Broyden mixing: rms(total) = 0.61373E+02 rms(broyden)= 0.61371E+02 rms(prec ) = 0.70341E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5295 2.2984 0.6732 0.6732 0.4367 0.4367 0.4519 0.4519 0.4101 0.4101 0.2021 0.2583 0.2583 0.2259 0.2259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -834453.19420334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7282.31233996 PAW double counting = 4920491.90384507 -4918764.24676928 entropy T*S EENTRO = 0.00340135 eigenvalues EBANDS = -56648.65855963 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 24362.98174365 eV energy without entropy = 24362.97834231 energy(sigma->0) = 24362.98060987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.2282: real time 0.2281 SETDIJ: cpu time 0.0904: real time 0.0904 EDDAV: cpu time 118.9725: real time 119.0544 DOS: cpu time 0.0048: real time 0.0048 CHARGE: cpu time 0.6269: real time 0.6353 MIXING: cpu time 0.0207: real time 0.0207 -------------------------------------------- LOOP: cpu time 119.9440: real time 120.0343 eigenvalue-minimisations : 9112 total energy-change (2. order) :-0.6738946E+03 (-0.3032728E+02) number of electron 1526.0009041 magnetization augmentation part 332.0487553 magnetization Broyden mixing: rms(total) = 0.65771E+02 rms(broyden)= 0.65770E+02 rms(prec ) = 0.75062E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5405 2.3440 0.8098 0.8098 0.4961 0.4961 0.4089 0.4089 0.4048 0.4048 0.2969 0.2969 0.2777 0.2777 0.2036 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -832925.25540841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7276.35832615 PAW double counting = 4994898.88322341 -4993193.82007590 entropy T*S EENTRO = 0.02771299 eigenvalues EBANDS = -58821.96828091 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 23689.08718686 eV energy without entropy = 23689.05947387 energy(sigma->0) = 23689.07794920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.2136: real time 0.2137 SETDIJ: cpu time 0.0943: real time 0.0943 EDDAV: cpu time 124.2977: real time 124.3779 DOS: cpu time 0.0063: real time 0.0063 CHARGE: cpu time 0.9457: real time 0.9516 MIXING: cpu time 0.0196: real time 0.0196 -------------------------------------------- LOOP: cpu time 125.5778: real time 125.6638 eigenvalue-minimisations : 9480 total energy-change (2. order) :-0.1645100E+03 (-0.1028679E+02) number of electron 1526.0009158 magnetization augmentation part 334.1915932 magnetization Broyden mixing: rms(total) = 0.69292E+02 rms(broyden)= 0.69291E+02 rms(prec ) = 0.79561E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5131 2.3434 0.8259 0.8259 0.5049 0.5049 0.4024 0.4024 0.4050 0.4050 0.3084 0.3084 0.2737 0.2737 0.2037 0.1669 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -833429.61524097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7275.24904687 PAW double counting = 5013116.00503510 -5011416.36595007 entropy T*S EENTRO = -0.03810089 eigenvalues EBANDS = -58475.51927076 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 23524.57720882 eV energy without entropy = 23524.61530971 energy(sigma->0) = 23524.58990912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.2198: real time 0.2197 SETDIJ: cpu time 0.1035: real time 0.1035 EDDAV: cpu time 120.7256: real time 120.8181 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 0.6313: real time 0.6385 MIXING: cpu time 0.0247: real time 0.0249 -------------------------------------------- LOOP: cpu time 121.7107: real time 121.8103 eigenvalue-minimisations : 9280 total energy-change (2. order) :-0.9917841E+02 (-0.2367349E+01) number of electron 1526.0009035 magnetization augmentation part 332.0481391 magnetization Broyden mixing: rms(total) = 0.69048E+02 rms(broyden)= 0.69047E+02 rms(prec ) = 0.79004E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5063 2.3487 0.8796 0.8796 0.5140 0.5140 0.3996 0.3996 0.3989 0.3989 0.3163 0.3163 0.2797 0.2797 0.2031 0.1703 0.1543 0.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -832906.67822380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7275.07247834 PAW double counting = 5016721.12965556 -5015021.76079088 entropy T*S EENTRO = 0.00187410 eigenvalues EBANDS = -59097.22788056 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 23425.39880229 eV energy without entropy = 23425.39692819 energy(sigma->0) = 23425.39817759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 0.2166: real time 0.2165 SETDIJ: cpu time 0.1143: real time 0.1143 EDDAV: cpu time 111.4159: real time 111.4913 DOS: cpu time 0.0051: real time 0.0051 CHARGE: cpu time 0.6424: real time 0.6501 MIXING: cpu time 0.0286: real time 0.0286 -------------------------------------------- LOOP: cpu time 112.4234: real time 112.5064 eigenvalue-minimisations : 8488 total energy-change (2. order) :-0.1643983E+03 (-0.2265179E+01) number of electron 1526.0009141 magnetization augmentation part 333.1339774 magnetization Broyden mixing: rms(total) = 0.70771E+02 rms(broyden)= 0.70771E+02 rms(prec ) = 0.80816E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4783 2.3487 0.8794 0.8794 0.5141 0.5141 0.3997 0.3997 0.3989 0.3989 0.3164 0.3164 0.2797 0.2797 0.2031 0.1704 0.1541 0.1541 0.0028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -833096.08099864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7274.49762269 PAW double counting = 5011826.30442010 -5010131.91622179 entropy T*S EENTRO = -0.06088919 eigenvalues EBANDS = -59066.60516733 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 23261.00045538 eV energy without entropy = 23261.06134457 energy(sigma->0) = 23261.02075178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 0.2214: real time 0.2214 SETDIJ: cpu time 0.0961: real time 0.0961 EDDAV: cpu time 116.7771: real time 116.8594 DOS: cpu time 0.0050: real time 0.0050 CHARGE: cpu time 0.6531: real time 0.6596 MIXING: cpu time 0.0281: real time 0.0281 -------------------------------------------- LOOP: cpu time 117.7813: real time 117.8701 eigenvalue-minimisations : 8816 total energy-change (2. order) : 0.9344494E+02 (-0.1361363E+01) number of electron 1526.0009164 magnetization augmentation part 332.7432274 magnetization Broyden mixing: rms(total) = 0.72212E+02 rms(broyden)= 0.72212E+02 rms(prec ) = 0.81952E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5238 2.3220 1.0160 1.0160 0.4420 0.4420 0.5040 0.5040 0.4546 0.4546 0.4049 0.4049 0.3008 0.3008 0.2700 0.2700 0.2286 0.2286 0.2018 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -832919.53345711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7273.68686735 PAW double counting = 5011698.77803914 -5010005.95167843 entropy T*S EENTRO = -0.01852188 eigenvalues EBANDS = -59147.37754011 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 23354.44539850 eV energy without entropy = 23354.46392038 energy(sigma->0) = 23354.45157246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 0.2240: real time 0.2240 SETDIJ: cpu time 0.0994: real time 0.0994 EDDAV: cpu time 114.2356: real time 114.3122 DOS: cpu time 0.0045: real time 0.0045 CHARGE: cpu time 0.5967: real time 0.6043 MIXING: cpu time 0.0263: real time 0.0263 -------------------------------------------- LOOP: cpu time 115.1870: real time 115.2712 eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.2951545E+03 (-0.1728645E+02) number of electron 1526.0008840 magnetization augmentation part 331.6613533 magnetization Broyden mixing: rms(total) = 0.60172E+02 rms(broyden)= 0.60171E+02 rms(prec ) = 0.68386E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5660 2.3607 1.3154 1.3154 0.6531 0.6531 0.4307 0.4307 0.4818 0.4818 0.3846 0.3846 0.3512 0.3512 0.3165 0.3165 0.2307 0.2307 0.2297 0.2013 0.2013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -832867.93553196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7279.80515067 PAW double counting = 4994621.41252690 -4992918.57720385 entropy T*S EENTRO = -0.00422711 eigenvalues EBANDS = -58919.96253141 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 23649.59987278 eV energy without entropy = 23649.60409989 energy(sigma->0) = 23649.60128181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 0.2010: real time 0.2010 SETDIJ: cpu time 0.0873: real time 0.0873 EDDAV: cpu time 113.7439: real time 113.8668 DOS: cpu time 0.0038: real time 0.0038 CHARGE: cpu time 0.6394: real time 0.6458 MIXING: cpu time 0.0264: real time 0.0264 -------------------------------------------- LOOP: cpu time 114.7026: real time 114.8318 eigenvalue-minimisations : 8680 total energy-change (2. order) : 0.4652775E+03 (-0.3072138E+02) number of electron 1526.0008813 magnetization augmentation part 331.9789456 magnetization Broyden mixing: rms(total) = 0.54212E+02 rms(broyden)= 0.54211E+02 rms(prec ) = 0.63018E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5670 2.3566 1.4016 1.4016 0.7485 0.7485 0.4274 0.4274 0.4701 0.4701 0.3900 0.3900 0.3693 0.3693 0.3079 0.3079 0.2360 0.2360 0.2233 0.2233 0.2041 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -835794.06989372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7294.17370990 PAW double counting = 5071261.21042152 -5069538.54066697 entropy T*S EENTRO = -0.03417823 eigenvalues EBANDS = -55562.72373390 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 24114.87734814 eV energy without entropy = 24114.91152636 energy(sigma->0) = 24114.88874088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 0.1973: real time 0.1973 SETDIJ: cpu time 0.0759: real time 0.0759 EDDAV: cpu time 106.5242: real time 106.5902 DOS: cpu time 0.0039: real time 0.0039 CHARGE: cpu time 0.5713: real time 0.5790 MIXING: cpu time 0.0214: real time 0.0214 -------------------------------------------- LOOP: cpu time 107.3947: real time 107.4683 eigenvalue-minimisations : 8488 total energy-change (2. order) : 0.6925002E+03 (-0.1994511E+02) number of electron 1526.0008524 magnetization augmentation part 328.8956758 magnetization Broyden mixing: rms(total) = 0.48794E+02 rms(broyden)= 0.48793E+02 rms(prec ) = 0.56579E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5784 2.3453 1.4526 1.4526 0.8842 0.8842 0.4259 0.4259 0.4812 0.4812 0.4140 0.4140 0.3233 0.3233 0.3550 0.3550 0.2375 0.2375 0.2865 0.2865 0.2580 0.2001 0.2001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -839472.33235350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7302.54569143 PAW double counting = 5104841.95154652 -5103120.61088118 entropy T*S EENTRO = -0.00738820 eigenvalues EBANDS = -51199.03079491 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 24807.37750970 eV energy without entropy = 24807.38489790 energy(sigma->0) = 24807.37997243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 0.1623: real time 0.1623 SETDIJ: cpu time 0.0638: real time 0.0638 EDDAV: cpu time 101.0544: real time 101.1168 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.5826: real time 0.5923 MIXING: cpu time 0.0229: real time 0.0229 -------------------------------------------- LOOP: cpu time 101.8907: real time 101.9626 eigenvalue-minimisations : 8432 total energy-change (2. order) : 0.4375051E+03 (-0.2866273E+02) number of electron 1526.0008398 magnetization augmentation part 332.6717606 magnetization Broyden mixing: rms(total) = 0.55049E+02 rms(broyden)= 0.55047E+02 rms(prec ) = 0.62637E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5666 2.3615 1.4495 1.4495 0.9098 0.9098 0.4255 0.4255 0.4980 0.4980 0.4169 0.4169 0.3438 0.3438 0.3269 0.3269 0.2357 0.2357 0.3033 0.3033 0.2684 0.1994 0.1917 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -845180.34307987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7310.23625597 PAW double counting = 5085680.63306618 -5083971.19001700 entropy T*S EENTRO = -0.03324342 eigenvalues EBANDS = -45049.28211033 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25244.88256106 eV energy without entropy = 25244.91580448 energy(sigma->0) = 25244.89364220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 0.1644: real time 0.1644 SETDIJ: cpu time 0.0638: real time 0.0639 EDDAV: cpu time 113.4657: real time 113.5355 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.6107: real time 0.6185 MIXING: cpu time 0.0257: real time 0.0257 -------------------------------------------- LOOP: cpu time 114.3353: real time 114.4129 eigenvalue-minimisations : 9328 total energy-change (2. order) : 0.3079597E+03 (-0.1671819E+02) number of electron 1526.0008359 magnetization augmentation part 329.7076900 magnetization Broyden mixing: rms(total) = 0.53388E+02 rms(broyden)= 0.53387E+02 rms(prec ) = 0.59392E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5431 2.3615 1.4488 1.4488 0.9101 0.9101 0.4255 0.4255 0.4980 0.4980 0.4165 0.4165 0.3439 0.3439 0.3262 0.3262 0.2357 0.2357 0.3032 0.3032 0.2687 0.1993 0.1904 0.1904 0.0076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -846800.90068531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7313.69456044 PAW double counting = 5085639.73521590 -5083926.93001513 entropy T*S EENTRO = -0.02216650 eigenvalues EBANDS = -43127.59638004 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25552.84221890 eV energy without entropy = 25552.86438540 energy(sigma->0) = 25552.84960774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 0.1671: real time 0.1670 SETDIJ: cpu time 0.0647: real time 0.0647 EDDAV: cpu time 124.1966: real time 124.2794 DOS: cpu time 0.0041: real time 0.0041 CHARGE: cpu time 0.5469: real time 0.5539 MIXING: cpu time 0.0284: real time 0.0284 -------------------------------------------- LOOP: cpu time 125.0085: real time 125.0983 eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.1275929E+03 (-0.6155593E+02) number of electron 1526.0007935 magnetization augmentation part 326.3639253 magnetization Broyden mixing: rms(total) = 0.53228E+02 rms(broyden)= 0.53227E+02 rms(prec ) = 0.58880E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5257 2.3299 1.4577 1.4577 0.9010 0.9010 0.5014 0.5014 0.4253 0.4253 0.4144 0.4144 0.3464 0.3464 0.3217 0.3217 0.2350 0.2350 0.2973 0.2973 0.2647 0.1977 0.1977 0.1554 0.1554 0.0418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -846874.88433829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7314.05352111 PAW double counting = 5084132.09048710 -5082419.16802490 entropy T*S EENTRO = -0.02683575 eigenvalues EBANDS = -43181.67714099 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25425.24935781 eV energy without entropy = 25425.27619356 energy(sigma->0) = 25425.25830306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- POTLOK: cpu time 0.1659: real time 0.1659 SETDIJ: cpu time 0.0654: real time 0.0653 EDDAV: cpu time 120.2949: real time 120.3522 DOS: cpu time 0.0039: real time 0.0039 CHARGE: cpu time 0.5955: real time 0.6041 MIXING: cpu time 0.0280: real time 0.0280 -------------------------------------------- LOOP: cpu time 121.1543: real time 121.2201 eigenvalue-minimisations : 9840 total energy-change (2. order) :-0.6631790E+02 (-0.5975314E+02) number of electron 1526.0007723 magnetization augmentation part 325.9625289 magnetization Broyden mixing: rms(total) = 0.52824E+02 rms(broyden)= 0.52823E+02 rms(prec ) = 0.58203E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5058 2.3330 1.4579 1.4579 0.8988 0.8988 0.5006 0.5006 0.4253 0.4253 0.4143 0.4143 0.3449 0.3449 0.3222 0.3222 0.2352 0.2352 0.2981 0.2981 0.2660 0.1974 0.1974 0.1415 0.1415 0.0480 0.0300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -846940.61543879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7313.62536787 PAW double counting = 5074008.44791011 -5072294.01568591 entropy T*S EENTRO = 0.03617644 eigenvalues EBANDS = -43183.40856402 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25358.93145523 eV energy without entropy = 25358.89527879 energy(sigma->0) = 25358.91939642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- POTLOK: cpu time 0.3822: real time 0.3821 SETDIJ: cpu time 0.0660: real time 0.0659 EDDAV: cpu time 118.9381: real time 119.0002 DOS: cpu time 0.0041: real time 0.0041 CHARGE: cpu time 0.6022: real time 0.6100 MIXING: cpu time 0.0280: real time 0.0281 -------------------------------------------- LOOP: cpu time 120.0213: real time 120.0910 eigenvalue-minimisations : 9792 total energy-change (2. order) :-0.2950493E+02 (-0.1706085E+02) number of electron 1526.0007449 magnetization augmentation part 326.7378363 magnetization Broyden mixing: rms(total) = 0.52512E+02 rms(broyden)= 0.52511E+02 rms(prec ) = 0.57805E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4906 2.3322 1.4602 1.4602 0.8915 0.8915 0.4992 0.4992 0.4252 0.4252 0.4142 0.4142 0.3448 0.3448 0.3228 0.3228 0.2999 0.2999 0.2661 0.2348 0.2348 0.1978 0.1978 0.1644 0.1644 0.0470 0.0458 0.0458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -846918.36398965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7314.11080231 PAW double counting = 5074648.71885242 -5072933.79793733 entropy T*S EENTRO = 0.08794766 eigenvalues EBANDS = -43236.19084388 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25329.42652108 eV energy without entropy = 25329.33857341 energy(sigma->0) = 25329.39720519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- POTLOK: cpu time 0.1663: real time 0.1663 SETDIJ: cpu time 0.0661: real time 0.0661 EDDAV: cpu time 107.1548: real time 107.2065 DOS: cpu time 0.0039: real time 0.0039 CHARGE: cpu time 0.6027: real time 0.6091 MIXING: cpu time 0.0302: real time 0.0302 -------------------------------------------- LOOP: cpu time 108.0247: real time 108.0827 eigenvalue-minimisations : 9112 total energy-change (2. order) : 0.3637721E+02 (-0.4705904E+01) number of electron 1526.0007548 magnetization augmentation part 326.2510556 magnetization Broyden mixing: rms(total) = 0.52040E+02 rms(broyden)= 0.52040E+02 rms(prec ) = 0.57414E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4766 2.3295 1.4607 1.4607 0.8902 0.8902 0.4994 0.4994 0.4252 0.4252 0.4136 0.4136 0.3465 0.3465 0.3223 0.3223 0.2999 0.2999 0.2344 0.2344 0.2647 0.1980 0.1980 0.1716 0.1716 0.0646 0.0646 0.0456 0.0517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -846477.87610989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7314.18180602 PAW double counting = 5070519.34290134 -5068803.10536026 entropy T*S EENTRO = 0.08865753 eigenvalues EBANDS = -43641.68985070 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25365.80373358 eV energy without entropy = 25365.71507605 energy(sigma->0) = 25365.77418107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- POTLOK: cpu time 0.1622: real time 0.1621 SETDIJ: cpu time 0.0630: real time 0.0631 EDDAV: cpu time 109.9487: real time 110.0069 DOS: cpu time 0.0039: real time 0.0039 CHARGE: cpu time 0.5925: real time 0.6032 MIXING: cpu time 0.0302: real time 0.0302 -------------------------------------------- LOOP: cpu time 110.8012: real time 110.8701 eigenvalue-minimisations : 9376 total energy-change (2. order) : 0.2743742E+02 (-0.3744938E+00) number of electron 1526.0007617 magnetization augmentation part 326.0922397 magnetization Broyden mixing: rms(total) = 0.51363E+02 rms(broyden)= 0.51363E+02 rms(prec ) = 0.56704E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4750 2.3207 1.4584 1.4584 0.8837 0.8837 0.5072 0.5072 0.4247 0.4247 0.4008 0.4008 0.3561 0.3561 0.3127 0.3127 0.3017 0.3017 0.2360 0.2360 0.2604 0.2092 0.2092 0.1995 0.1936 0.1936 0.1429 0.1429 0.0451 0.0959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -846266.03061787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7313.83240848 PAW double counting = 5067894.44227094 -5066178.42463156 entropy T*S EENTRO = -0.02780172 eigenvalues EBANDS = -43825.41216766 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25393.24115014 eV energy without entropy = 25393.26895186 energy(sigma->0) = 25393.25041738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: cpu time 0.1635: real time 0.1635 SETDIJ: cpu time 0.0634: real time 0.0634 EDDAV: cpu time 100.5969: real time 100.6595 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 0.5743: real time 0.5830 MIXING: cpu time 0.0352: real time 0.0354 -------------------------------------------- LOOP: cpu time 101.4375: real time 101.5090 eigenvalue-minimisations : 8392 total energy-change (2. order) : 0.9533281E+02 (-0.6453311E+01) number of electron 1526.0008207 magnetization augmentation part 328.2151978 magnetization Broyden mixing: rms(total) = 0.49999E+02 rms(broyden)= 0.49998E+02 rms(prec ) = 0.56097E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4719 2.3150 1.4591 1.4591 0.8791 0.8791 0.5164 0.5164 0.4236 0.4236 0.3940 0.3940 0.3438 0.3438 0.2829 0.2829 0.3126 0.3126 0.3100 0.3100 0.2366 0.2366 0.2582 0.1987 0.1906 0.1901 0.1901 0.1773 0.1773 0.0451 0.0981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -844773.56572300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7312.39788034 PAW double counting = 5054286.51774669 -5052573.86191628 entropy T*S EENTRO = -0.05695363 eigenvalues EBANDS = -45217.71876170 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25488.57396197 eV energy without entropy = 25488.63091559 energy(sigma->0) = 25488.59294651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- POTLOK: cpu time 0.1766: real time 0.1765 SETDIJ: cpu time 0.0627: real time 0.0628 EDDAV: cpu time 102.0749: real time 102.1359 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.5909: real time 0.5984 MIXING: cpu time 0.0351: real time 0.0351 -------------------------------------------- LOOP: cpu time 102.9449: real time 103.0135 eigenvalue-minimisations : 8464 total energy-change (2. order) : 0.1252816E+01 (-0.6981571E+01) number of electron 1526.0008420 magnetization augmentation part 331.2851134 magnetization Broyden mixing: rms(total) = 0.50257E+02 rms(broyden)= 0.50255E+02 rms(prec ) = 0.56823E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4700 2.2964 1.4648 1.4648 0.8607 0.8607 0.5115 0.5115 0.4208 0.4208 0.3672 0.3672 0.3954 0.3954 0.3561 0.3561 0.1973 0.1973 0.3147 0.3147 0.3170 0.3170 0.2352 0.2352 0.2551 0.2013 0.2075 0.2075 0.1892 0.1892 0.0452 0.0965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -844057.60500039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7313.83055290 PAW double counting = 5047316.69775178 -5045602.09114059 entropy T*S EENTRO = -0.03854341 eigenvalues EBANDS = -45935.82853161 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25489.82677821 eV energy without entropy = 25489.86532162 energy(sigma->0) = 25489.83962601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- POTLOK: cpu time 0.1786: real time 0.1785 SETDIJ: cpu time 0.0622: real time 0.0623 EDDAV: cpu time 101.2741: real time 101.3335 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 0.5667: real time 0.5765 MIXING: cpu time 0.0391: real time 0.0391 -------------------------------------------- LOOP: cpu time 102.1248: real time 102.1940 eigenvalue-minimisations : 8488 total energy-change (2. order) :-0.9167114E+02 (-0.1061904E+01) number of electron 1526.0008681 magnetization augmentation part 330.1061336 magnetization Broyden mixing: rms(total) = 0.50116E+02 rms(broyden)= 0.50115E+02 rms(prec ) = 0.56806E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4662 2.3003 1.4626 1.4626 0.8573 0.8573 0.5308 0.5308 0.4191 0.4191 0.3868 0.3868 0.4046 0.4046 0.3408 0.3408 0.3267 0.3267 0.3166 0.3166 0.2358 0.2358 0.2525 0.2175 0.2041 0.2041 0.2066 0.2066 0.2270 0.1979 0.1979 0.0452 0.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -842772.62637531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7314.33437614 PAW double counting = 5028420.50748370 -5026705.87099972 entropy T*S EENTRO = -0.00604750 eigenvalues EBANDS = -47313.04449098 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25398.15563586 eV energy without entropy = 25398.16168336 energy(sigma->0) = 25398.15765169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- POTLOK: cpu time 0.1640: real time 0.1639 SETDIJ: cpu time 0.0560: real time 0.0560 EDDAV: cpu time 108.0492: real time 108.1126 DOS: cpu time 0.0030: real time 0.0030 CHARGE: cpu time 0.5909: real time 0.5976 MIXING: cpu time 0.0447: real time 0.0446 -------------------------------------------- LOOP: cpu time 108.9082: real time 108.9783 eigenvalue-minimisations : 9240 total energy-change (2. order) :-0.8173248E+01 (-0.6095136E+00) number of electron 1526.0008614 magnetization augmentation part 329.8284755 magnetization Broyden mixing: rms(total) = 0.49555E+02 rms(broyden)= 0.49555E+02 rms(prec ) = 0.56031E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4750 2.2959 1.4474 1.4474 0.8823 0.8823 0.5333 0.5627 0.5627 0.4229 0.4229 0.4151 0.4151 0.4224 0.4224 0.2062 0.2062 0.3558 0.3558 0.3196 0.3196 0.3166 0.3166 0.2358 0.2358 0.2241 0.2241 0.2440 0.2196 0.2196 0.1989 0.1989 0.0452 0.0969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -842674.86574386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7314.15702614 PAW double counting = 5035294.56237824 -5033578.95175732 entropy T*S EENTRO = -0.03819220 eigenvalues EBANDS = -47419.74301236 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25389.98238818 eV energy without entropy = 25390.02058038 energy(sigma->0) = 25389.99511892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- POTLOK: cpu time 0.1703: real time 0.1703 SETDIJ: cpu time 0.0485: real time 0.0484 EDDAV: cpu time 94.2845: real time 94.3536 DOS: cpu time 0.0033: real time 0.0033 CHARGE: cpu time 0.5724: real time 0.5829 MIXING: cpu time 0.0398: real time 0.0398 -------------------------------------------- LOOP: cpu time 95.1193: real time 95.1988 eigenvalue-minimisations : 7680 total energy-change (2. order) :-0.1872875E+01 (-0.1479945E+01) number of electron 1526.0008751 magnetization augmentation part 330.6308452 magnetization Broyden mixing: rms(total) = 0.49775E+02 rms(broyden)= 0.49775E+02 rms(prec ) = 0.56896E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4618 2.2964 1.4527 1.4527 0.8699 0.8699 0.5600 0.5600 0.4224 0.4224 0.4056 0.4056 0.4208 0.4208 0.2917 0.2917 0.3555 0.3555 0.3219 0.3219 0.3167 0.3167 0.2360 0.2360 0.2221 0.2221 0.2397 0.2259 0.2259 0.1995 0.1995 0.2104 0.2104 0.0452 0.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -843181.93109072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7313.07439332 PAW double counting = 5027939.38477146 -5026226.11675179 entropy T*S EENTRO = -0.03295750 eigenvalues EBANDS = -46911.13054094 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25388.10951337 eV energy without entropy = 25388.14247086 energy(sigma->0) = 25388.12049920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- POTLOK: cpu time 0.1581: real time 0.1581 SETDIJ: cpu time 0.0757: real time 0.0756 EDDAV: cpu time 109.0443: real time 109.0921 DOS: cpu time 0.0031: real time 0.0031 CHARGE: cpu time 0.5218: real time 0.5310 MIXING: cpu time 0.0410: real time 0.0410 -------------------------------------------- LOOP: cpu time 109.8445: real time 109.9014 eigenvalue-minimisations : 9296 total energy-change (2. order) :-0.2110318E+02 (-0.2348602E+00) number of electron 1526.0008733 magnetization augmentation part 330.5309183 magnetization Broyden mixing: rms(total) = 0.49809E+02 rms(broyden)= 0.49809E+02 rms(prec ) = 0.56869E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4789 2.2847 1.4652 1.4652 0.8595 0.8595 0.6780 0.6780 0.5868 0.5868 0.4240 0.4240 0.4045 0.4045 0.4315 0.4315 0.2069 0.2069 0.3689 0.3689 0.3150 0.3150 0.2362 0.2362 0.3169 0.3169 0.2280 0.2280 0.2447 0.2370 0.2370 0.2001 0.2001 0.0452 0.1728 0.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -842908.27855858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7313.14121440 PAW double counting = 5029202.24271527 -5027488.88195113 entropy T*S EENTRO = -0.02127781 eigenvalues EBANDS = -47206.05750120 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25367.00633048 eV energy without entropy = 25367.02760829 energy(sigma->0) = 25367.01342308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- POTLOK: cpu time 0.1597: real time 0.1597 SETDIJ: cpu time 0.0535: real time 0.0535 EDDAV: cpu time 99.6501: real time 99.7148 DOS: cpu time 0.0032: real time 0.0032 CHARGE: cpu time 0.6130: real time 0.6215 MIXING: cpu time 0.0445: real time 0.0445 -------------------------------------------- LOOP: cpu time 100.5246: real time 100.5977 eigenvalue-minimisations : 7896 total energy-change (2. order) :-0.1427359E+03 (-0.1530063E+01) number of electron 1526.0008964 magnetization augmentation part 331.8141978 magnetization Broyden mixing: rms(total) = 0.51421E+02 rms(broyden)= 0.51421E+02 rms(prec ) = 0.59611E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4813 2.3090 1.4386 1.4386 0.8567 0.8660 0.8660 0.5955 0.5955 0.5409 0.5409 0.4254 0.4254 0.3862 0.3862 0.4208 0.4208 0.2068 0.2068 0.3693 0.3693 0.3172 0.3172 0.3216 0.3216 0.2362 0.2362 0.2503 0.2503 0.2436 0.2214 0.2214 0.2005 0.2005 0.1820 0.0452 0.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -842307.36168153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7313.53137230 PAW double counting = 5015395.96742787 -5013686.40385781 entropy T*S EENTRO = -0.01793707 eigenvalues EBANDS = -47946.30659543 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25224.27041786 eV energy without entropy = 25224.28835493 energy(sigma->0) = 25224.27639688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- POTLOK: cpu time 0.1641: real time 0.1641 SETDIJ: cpu time 0.0559: real time 0.0559 EDDAV: cpu time 104.9627: real time 105.0528 DOS: cpu time 0.0044: real time 0.0044 CHARGE: cpu time 0.7408: real time 0.7474 MIXING: cpu time 0.0473: real time 0.0473 -------------------------------------------- LOOP: cpu time 105.9756: real time 106.0723 eigenvalue-minimisations : 8648 total energy-change (2. order) : 0.1196111E+03 (-0.4217921E+00) number of electron 1526.0008891 magnetization augmentation part 331.6636728 magnetization Broyden mixing: rms(total) = 0.50571E+02 rms(broyden)= 0.50571E+02 rms(prec ) = 0.58551E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4784 2.3039 1.4480 1.4480 0.8737 0.8737 0.6943 0.6943 0.5584 0.5584 0.4922 0.4922 0.4259 0.4259 0.3795 0.3795 0.4122 0.4122 0.2068 0.2068 0.3723 0.3723 0.3183 0.3183 0.2362 0.2362 0.3215 0.3215 0.2199 0.2199 0.2558 0.2558 0.2396 0.2009 0.2009 0.1823 0.0452 0.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -842966.80998573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7311.80852935 PAW double counting = 5025389.16633792 -5023680.02941508 entropy T*S EENTRO = -0.02807318 eigenvalues EBANDS = -47165.08756985 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25343.88151297 eV energy without entropy = 25343.90958615 energy(sigma->0) = 25343.89087069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- POTLOK: cpu time 0.1536: real time 0.1536 SETDIJ: cpu time 0.0495: real time 0.0496 EDDAV: cpu time 100.3134: real time 100.3790 DOS: cpu time 0.0032: real time 0.0032 CHARGE: cpu time 0.5886: real time 0.6004 MIXING: cpu time 0.0470: real time 0.0470 -------------------------------------------- LOOP: cpu time 101.1558: real time 101.2331 eigenvalue-minimisations : 8200 total energy-change (2. order) :-0.5920585E+02 (-0.2177527E+00) number of electron 1526.0008787 magnetization augmentation part 331.6350091 magnetization Broyden mixing: rms(total) = 0.50994E+02 rms(broyden)= 0.50994E+02 rms(prec ) = 0.58874E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5093 2.2837 1.4608 1.4608 1.1620 1.1620 0.9178 0.9178 0.6682 0.6682 0.5368 0.5368 0.4251 0.4251 0.4022 0.4022 0.4198 0.4198 0.2068 0.2068 0.3831 0.3831 0.3159 0.3159 0.3163 0.3163 0.2363 0.2363 0.0452 0.2667 0.2667 0.2564 0.2175 0.2175 0.2120 0.2022 0.2022 0.1839 0.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -842684.71766423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7312.90677371 PAW double counting = 5023586.54888650 -5021876.28572539 entropy T*S EENTRO = -0.02042593 eigenvalues EBANDS = -47508.61786957 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25284.67566463 eV energy without entropy = 25284.69609056 energy(sigma->0) = 25284.68247327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- POTLOK: cpu time 0.1663: real time 0.1663 SETDIJ: cpu time 0.0631: real time 0.0631 EDDAV: cpu time 96.7723: real time 96.8409 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.7018: real time 0.7087 MIXING: cpu time 0.0587: real time 0.0587 -------------------------------------------- LOOP: cpu time 97.7669: real time 97.8424 eigenvalue-minimisations : 7696 total energy-change (2. order) :-0.2642324E+03 (-0.2869385E+01) number of electron 1526.0008633 magnetization augmentation part 333.2307018 magnetization Broyden mixing: rms(total) = 0.52657E+02 rms(broyden)= 0.52656E+02 rms(prec ) = 0.61091E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5222 2.2799 1.4554 1.4554 1.3785 1.3785 0.9672 0.9672 0.7166 0.7166 0.5764 0.5764 0.4250 0.4250 0.4026 0.4026 0.4390 0.4390 0.2068 0.2068 0.3800 0.3800 0.3158 0.3158 0.2363 0.2363 0.3136 0.3136 0.2974 0.2974 0.2165 0.2165 0.2507 0.2271 0.2271 0.2009 0.2009 0.0452 0.1812 0.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -841931.77840833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7317.08124095 PAW double counting = 4997842.01276422 -4996130.04362863 entropy T*S EENTRO = -0.03064032 eigenvalues EBANDS = -48531.65972060 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25020.44329683 eV energy without entropy = 25020.47393715 energy(sigma->0) = 25020.45351027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- POTLOK: cpu time 0.1794: real time 0.1795 SETDIJ: cpu time 0.0680: real time 0.0680 EDDAV: cpu time 104.7738: real time 104.8381 DOS: cpu time 0.0033: real time 0.0033 CHARGE: cpu time 0.5694: real time 0.5754 MIXING: cpu time 0.0533: real time 0.0533 -------------------------------------------- LOOP: cpu time 105.6480: real time 105.7182 eigenvalue-minimisations : 8720 total energy-change (2. order) :-0.1812532E+03 (-0.1397624E+01) number of electron 1526.0008728 magnetization augmentation part 332.7406507 magnetization Broyden mixing: rms(total) = 0.53031E+02 rms(broyden)= 0.53031E+02 rms(prec ) = 0.61323E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5103 2.2804 1.4727 1.4727 1.2032 1.2032 0.9438 0.9438 0.6959 0.6959 0.4366 0.5655 0.5655 0.4250 0.4250 0.4033 0.4033 0.4357 0.4357 0.2068 0.2068 0.3823 0.3823 0.3162 0.3162 0.2363 0.2363 0.3164 0.3164 0.3047 0.3047 0.2171 0.2171 0.2424 0.2381 0.2381 0.2011 0.2011 0.0452 0.1822 0.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -840951.72902950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7320.86019131 PAW double counting = 4988718.49373816 -4987002.12762243 entropy T*S EENTRO = -0.01127807 eigenvalues EBANDS = -49701.15754402 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 24839.19014498 eV energy without entropy = 24839.20142306 energy(sigma->0) = 24839.19390434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- POTLOK: cpu time 0.1606: real time 0.1606 SETDIJ: cpu time 0.0559: real time 0.0559 EDDAV: cpu time 102.2368: real time 102.3382 DOS: cpu time 0.0321: real time 0.0321 CHARGE: cpu time 0.6280: real time 0.6314 MIXING: cpu time 0.0615: real time 0.0615 -------------------------------------------- LOOP: cpu time 103.1754: real time 103.2803 eigenvalue-minimisations : 8288 total energy-change (2. order) : 0.1841431E+03 (-0.7240047E+00) number of electron 1526.0008761 magnetization augmentation part 332.7737507 magnetization Broyden mixing: rms(total) = 0.52234E+02 rms(broyden)= 0.52234E+02 rms(prec ) = 0.60448E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4985 2.2790 1.4674 1.4674 1.2462 1.2462 0.9443 0.9443 0.6955 0.6955 0.5638 0.5638 0.4250 0.4250 0.4032 0.4032 0.4348 0.4348 0.3825 0.3825 0.2068 0.2068 0.1974 0.1974 0.3162 0.3162 0.2363 0.2363 0.3165 0.3165 0.3040 0.3040 0.2171 0.2171 0.2415 0.2391 0.2391 0.2011 0.2011 0.1822 0.0452 0.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -841685.51153015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7317.38493778 PAW double counting = 4999904.30128343 -4998192.11158088 entropy T*S EENTRO = -0.00302293 eigenvalues EBANDS = -48775.58856278 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25023.33321400 eV energy without entropy = 25023.33623693 energy(sigma->0) = 25023.33422165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- POTLOK: cpu time 0.3399: real time 0.3401 SETDIJ: cpu time 0.0726: real time 0.0726 EDDAV: cpu time 123.0087: real time 123.0815 DOS: cpu time 0.0065: real time 0.0065 CHARGE: cpu time 0.6146: real time 0.6227 MIXING: cpu time 0.0818: real time 0.0818 -------------------------------------------- LOOP: cpu time 124.1247: real time 124.2058 eigenvalue-minimisations : 9376 total energy-change (2. order) : 0.2624869E+02 (-0.1117423E+00) number of electron 1526.0008779 magnetization augmentation part 332.7406544 magnetization Broyden mixing: rms(total) = 0.52168E+02 rms(broyden)= 0.52168E+02 rms(prec ) = 0.60382E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5296 2.2799 1.4913 1.4913 1.3748 1.3748 0.9996 0.9996 0.8558 0.7350 0.7350 0.6096 0.6096 0.4250 0.4250 0.4036 0.4036 0.4584 0.4584 0.2068 0.2068 0.3694 0.3694 0.3799 0.3799 0.3176 0.3176 0.2363 0.2363 0.3189 0.3189 0.2843 0.2843 0.2174 0.2174 0.2464 0.2464 0.2316 0.2012 0.2012 0.0452 0.1825 0.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -841757.85438135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7316.82348479 PAW double counting = 5002725.87037588 -5001014.41496558 entropy T*S EENTRO = -0.00406800 eigenvalues EBANDS = -48675.70023466 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25049.58190061 eV energy without entropy = 25049.58596862 energy(sigma->0) = 25049.58325661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- POTLOK: cpu time 0.2079: real time 0.2078 SETDIJ: cpu time 0.0870: real time 0.0870 EDDAV: cpu time 106.3995: real time 106.4733 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.5342: real time 0.5421 MIXING: cpu time 0.0662: real time 0.0662 -------------------------------------------- LOOP: cpu time 107.2997: real time 107.3812 eigenvalue-minimisations : 7904 total energy-change (2. order) :-0.2593167E+03 (-0.9553340E+00) number of electron 1526.0008741 magnetization augmentation part 333.8016779 magnetization Broyden mixing: rms(total) = 0.54321E+02 rms(broyden)= 0.54321E+02 rms(prec ) = 0.63010E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5507 2.2945 1.5822 1.5822 1.4535 1.3820 1.3820 1.0410 1.0410 0.7406 0.7406 0.6479 0.6479 0.4250 0.4250 0.4965 0.4965 0.4039 0.4039 0.2068 0.2068 0.4089 0.4089 0.3920 0.3920 0.3169 0.3169 0.2363 0.2363 0.3189 0.3189 0.3047 0.3047 0.2175 0.2175 0.2478 0.2478 0.2420 0.2234 0.2013 0.2013 0.0452 0.1826 0.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -840823.07793974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7317.69286692 PAW double counting = 5005270.41547793 -5003559.54588023 entropy T*S EENTRO = 0.01981809 eigenvalues EBANDS = -49870.10084648 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 24790.26518601 eV energy without entropy = 24790.24536792 energy(sigma->0) = 24790.25857998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- POTLOK: cpu time 0.3086: real time 0.3085 SETDIJ: cpu time 0.0827: real time 0.0827 EDDAV: cpu time 104.8948: real time 104.9556 DOS: cpu time 0.0028: real time 0.0028 CHARGE: cpu time 0.5175: real time 0.5272 MIXING: cpu time 0.0649: real time 0.0649 -------------------------------------------- LOOP: cpu time 105.8718: real time 105.9423 eigenvalue-minimisations : 8016 total energy-change (2. order) :-0.2085530E+03 (-0.1379514E+01) number of electron 1526.0008648 magnetization augmentation part 334.5741513 magnetization Broyden mixing: rms(total) = 0.57441E+02 rms(broyden)= 0.57441E+02 rms(prec ) = 0.66469E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5599 2.3018 1.9034 1.6537 1.6537 1.3428 1.3428 1.0492 1.0492 0.7414 0.7414 0.6663 0.6663 0.4250 0.4250 0.5196 0.5196 0.4040 0.4040 0.4285 0.4285 0.2068 0.2068 0.3864 0.3864 0.3168 0.3168 0.2363 0.2363 0.0452 0.3197 0.3197 0.3043 0.3043 0.2707 0.2707 0.2176 0.2176 0.2584 0.2369 0.2310 0.2013 0.2013 0.1826 0.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -840696.10402883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7318.95241414 PAW double counting = 5044485.25534111 -5042775.07733236 entropy T*S EENTRO = -0.01077168 eigenvalues EBANDS = -50206.16509281 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 24581.71221911 eV energy without entropy = 24581.72299079 energy(sigma->0) = 24581.71580967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- POTLOK: cpu time 0.3131: real time 0.3130 SETDIJ: cpu time 0.0479: real time 0.0479 EDDAV: cpu time 106.6862: real time 106.7611 DOS: cpu time 0.0040: real time 0.0040 CHARGE: cpu time 0.6018: real time 0.6154 MIXING: cpu time 0.0602: real time 0.0602 -------------------------------------------- LOOP: cpu time 107.7136: real time 107.8021 eigenvalue-minimisations : 8600 total energy-change (2. order) : 0.1519061E+03 (-0.7976201E+00) number of electron 1526.0008558 magnetization augmentation part 334.3582602 magnetization Broyden mixing: rms(total) = 0.58159E+02 rms(broyden)= 0.58159E+02 rms(prec ) = 0.66958E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4957 1.6132 1.6132 0.9552 1.1913 1.1913 0.9503 0.9503 0.8952 0.8952 0.6447 0.6447 0.3245 0.3245 0.4902 0.4902 0.3628 0.3628 0.4902 0.4404 0.4404 0.0639 0.0431 0.3430 0.3430 0.3382 0.3382 0.2815 0.2815 0.0871 0.0871 0.1195 0.3086 0.3086 0.2214 0.2214 0.2623 0.2623 0.2392 0.2243 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -841943.74156205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7318.12810476 PAW double counting = 5081419.86706399 -5079709.39946604 entropy T*S EENTRO = 0.01710399 eigenvalues EBANDS = -48806.11461123 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 24733.61832295 eV energy without entropy = 24733.60121896 energy(sigma->0) = 24733.61262162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- POTLOK: cpu time 0.1668: real time 0.1667 SETDIJ: cpu time 0.0666: real time 0.0666 EDDAV: cpu time 121.0626: real time 121.1404 DOS: cpu time 0.0050: real time 0.0050 CHARGE: cpu time 0.7154: real time 0.7265 MIXING: cpu time 0.0481: real time 0.0481 -------------------------------------------- LOOP: cpu time 122.0650: real time 122.1538 eigenvalue-minimisations : 10016 total energy-change (2. order) :-0.2320787E+04 (-0.2097940E+03) number of electron 1526.0007597 magnetization augmentation part 320.9978100 magnetization Broyden mixing: rms(total) = 0.11518E+03 rms(broyden)= 0.11518E+03 rms(prec ) = 0.12128E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4849 1.5708 1.5708 0.8483 1.1666 1.1666 0.9469 0.9469 0.9514 0.9514 0.6948 0.6948 0.2774 0.2774 0.5117 0.5117 0.3563 0.3563 0.4860 0.4507 0.4507 0.3575 0.3575 0.0488 0.0488 0.0041 0.3408 0.3408 0.2955 0.2955 0.0874 0.0874 0.1853 0.1853 0.3222 0.2856 0.2856 0.2759 0.2344 0.2344 0.2349 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -844705.15147369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7379.76690116 PAW double counting = 4894003.09788332 -4892220.01995235 entropy T*S EENTRO = 0.01184013 eigenvalues EBANDS = -48499.73589091 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 22412.83099720 eV energy without entropy = 22412.81915707 energy(sigma->0) = 22412.82705049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- POTLOK: cpu time 0.1646: real time 0.1646 SETDIJ: cpu time 0.0718: real time 0.0718 EDDAV: cpu time 121.7029: real time 121.7825 DOS: cpu time 0.0043: real time 0.0042 CHARGE: cpu time 0.5722: real time 0.5802 MIXING: cpu time 0.0834: real time 0.0834 -------------------------------------------- LOOP: cpu time 122.5997: real time 122.6872 eigenvalue-minimisations : 10040 total energy-change (2. order) : 0.3539941E+03 (-0.1082174E+03) number of electron 1526.0007574 magnetization augmentation part 319.4526739 magnetization Broyden mixing: rms(total) = 0.12389E+03 rms(broyden)= 0.12389E+03 rms(prec ) = 0.12996E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4803 1.5759 1.5759 0.9109 0.9578 0.9578 1.1365 1.1365 0.9497 0.9497 0.6911 0.6911 0.2769 0.2769 0.4892 0.4892 0.3933 0.3933 0.3261 0.3261 0.4812 0.4420 0.4420 0.0536 0.0427 0.1578 0.1578 0.3627 0.3627 0.2993 0.2993 0.0913 0.0913 0.1753 0.1753 0.3240 0.2843 0.2843 0.2731 0.2242 0.2242 0.2351 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -845816.34245445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7374.34664788 PAW double counting = 4919868.32459502 -4918091.29063157 entropy T*S EENTRO = -0.01731568 eigenvalues EBANDS = -47023.05747646 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 22766.82505428 eV energy without entropy = 22766.84236997 energy(sigma->0) = 22766.83082618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- POTLOK: cpu time 0.2250: real time 0.2250 SETDIJ: cpu time 0.0943: real time 0.0943 EDDAV: cpu time 104.7167: real time 104.8133 DOS: cpu time 0.0042: real time 0.0042 CHARGE: cpu time 0.5395: real time 0.5470 MIXING: cpu time 0.0498: real time 0.0499 -------------------------------------------- LOOP: cpu time 105.6300: real time 105.7342 eigenvalue-minimisations : 9408 total energy-change (2. order) : 0.2576656E+02 (-0.1175675E+02) number of electron 1526.0007826 magnetization augmentation part 320.5246070 magnetization Broyden mixing: rms(total) = 0.12830E+03 rms(broyden)= 0.12830E+03 rms(prec ) = 0.13483E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4827 1.6604 1.6604 0.8251 0.9523 0.9523 1.1206 1.1206 0.9557 0.9557 0.7014 0.7014 0.2797 0.3055 0.3055 0.4717 0.4717 0.4535 0.4535 0.3390 0.3390 0.4810 0.0545 0.0422 0.4170 0.4170 0.3651 0.3651 0.3117 0.3117 0.2133 0.2133 0.0840 0.0864 0.2841 0.2841 0.3133 0.1732 0.1732 0.2824 0.2353 0.2193 0.2193 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -845578.07886663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7369.81233964 PAW double counting = 4972197.64803721 -4970434.54290299 entropy T*S EENTRO = -0.01811336 eigenvalues EBANDS = -47217.09057219 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 22792.59161122 eV energy without entropy = 22792.60972458 energy(sigma->0) = 22792.59764901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- POTLOK: cpu time 0.1496: real time 0.1497 SETDIJ: cpu time 0.0533: real time 0.0533 EDDAV: cpu time 98.2241: real time 98.2838 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5331: real time 0.5456 MIXING: cpu time 0.0553: real time 0.0553 -------------------------------------------- LOOP: cpu time 99.0194: real time 99.0916 eigenvalue-minimisations : 9160 total energy-change (2. order) :-0.2746874E+02 (-0.4496726E+01) number of electron 1526.0007490 magnetization augmentation part 319.4839878 magnetization Broyden mixing: rms(total) = 0.11930E+03 rms(broyden)= 0.11930E+03 rms(prec ) = 0.12500E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4995 1.6349 1.6349 1.2797 0.9613 0.9613 1.1330 1.1330 0.9483 0.9483 0.6676 0.6676 0.4050 0.2899 0.2899 0.5378 0.5378 0.5457 0.5457 0.3376 0.3376 0.0542 0.0427 0.4830 0.4526 0.4526 0.3916 0.3916 0.3225 0.3225 0.2424 0.2424 0.0825 0.0873 0.1379 0.2027 0.2027 0.2757 0.2757 0.3113 0.2991 0.2444 0.2444 0.2346 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -844330.91884528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7381.49869758 PAW double counting = 4917792.31440927 -4915999.26547953 entropy T*S EENTRO = -0.00178946 eigenvalues EBANDS = -48533.36581093 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 22765.12287119 eV energy without entropy = 22765.12466065 energy(sigma->0) = 22765.12346767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- POTLOK: cpu time 0.1694: real time 0.1694 SETDIJ: cpu time 0.2882: real time 0.2881 EDDAV: cpu time 91.0871: real time 91.1446 DOS: cpu time 0.0030: real time 0.0030 CHARGE: cpu time 0.5327: real time 0.5440 MIXING: cpu time 0.0523: real time 0.0523 -------------------------------------------- LOOP: cpu time 92.1332: real time 92.2020 eigenvalue-minimisations : 8336 total energy-change (2. order) : 0.1262497E+04 (-0.1901665E+02) number of electron 1526.0008301 magnetization augmentation part 322.8673901 magnetization Broyden mixing: rms(total) = 0.86952E+02 rms(broyden)= 0.86951E+02 rms(prec ) = 0.94187E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5021 2.1740 1.1789 1.3109 1.3109 1.0462 1.0462 0.8839 0.8839 0.3765 0.6127 0.6127 0.5830 0.5830 0.6087 0.6087 0.5902 0.2879 0.2879 0.4053 0.4053 0.0444 0.0444 0.3876 0.3876 0.0699 0.0699 0.3756 0.3195 0.3195 0.2664 0.2664 0.0925 0.1065 0.1756 0.1756 0.2956 0.1868 0.2369 0.2369 0.2310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -847670.23175649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7377.26588833 PAW double counting = 5009019.78719543 -5007216.08386702 entropy T*S EENTRO = 0.02105981 eigenvalues EBANDS = -43938.00030371 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 24027.61990588 eV energy without entropy = 24027.59884607 energy(sigma->0) = 24027.61288594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- POTLOK: cpu time 0.1475: real time 0.1475 SETDIJ: cpu time 0.0517: real time 0.0517 EDDAV: cpu time 99.5881: real time 99.6511 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 0.5193: real time 0.5340 MIXING: cpu time 0.0472: real time 0.0473 -------------------------------------------- LOOP: cpu time 100.3577: real time 100.4354 eigenvalue-minimisations : 9424 total energy-change (2. order) :-0.5085823E+04 (-0.2423183E+04) number of electron 1526.0007103 magnetization augmentation part 318.4288926 magnetization Broyden mixing: rms(total) = 0.84134E+02 rms(broyden)= 0.84132E+02 rms(prec ) = 0.87464E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4969 1.9222 1.2079 1.4438 1.4438 1.0845 1.0845 0.9025 0.9025 0.3867 0.5692 0.5692 0.6096 0.6096 0.6317 0.5248 0.5248 0.4497 0.4497 0.2838 0.2838 0.0444 0.0444 0.3439 0.3439 0.0706 0.0706 0.3242 0.3242 0.3412 0.3412 0.1203 0.1203 0.0948 0.1844 0.1844 0.3211 0.3086 0.1866 0.2461 0.2461 0.2267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -833523.43631968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7467.11228347 PAW double counting = 4680532.14931219 -4678566.92696512 entropy T*S EENTRO = 0.01786515 eigenvalues EBANDS = -63421.98058702 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 18941.79727851 eV energy without entropy = 18941.77941337 energy(sigma->0) = 18941.79132346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- POTLOK: cpu time 0.1646: real time 0.1646 SETDIJ: cpu time 0.0540: real time 0.0540 EDDAV: cpu time 115.6720: real time 115.7305 DOS: cpu time 0.0028: real time 0.0028 CHARGE: cpu time 0.6283: real time 0.6345 MIXING: cpu time 0.0482: real time 0.0482 -------------------------------------------- LOOP: cpu time 116.5705: real time 116.6352 eigenvalue-minimisations : 11432 total energy-change (2. order) : 0.5366191E+02 (-0.2256840E+03) number of electron 1526.0016028 magnetization augmentation part 315.3988343 magnetization Broyden mixing: rms(total) = 0.92508E+02 rms(broyden)= 0.92507E+02 rms(prec ) = 0.95286E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4887 1.9105 1.2298 1.4933 1.4933 1.0940 1.0940 0.8965 0.8965 0.3642 0.5365 0.5365 0.6767 0.5904 0.5904 0.5044 0.5044 0.4553 0.4553 0.3151 0.3151 0.3441 0.3441 0.0448 0.0448 0.0575 0.0575 0.3397 0.3397 0.3388 0.3388 0.1075 0.1075 0.1044 0.1044 0.1817 0.1817 0.3237 0.3046 0.1867 0.2458 0.2458 0.2278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -834165.43076231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7468.29615091 PAW double counting = 4688367.19388524 -4686399.78264904 entropy T*S EENTRO = 0.00071997 eigenvalues EBANDS = -62729.67984940 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 18995.45918490 eV energy without entropy = 18995.45846493 energy(sigma->0) = 18995.45894491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- POTLOK: cpu time 0.1444: real time 0.1444 SETDIJ: cpu time 0.0508: real time 0.0508 EDDAV: cpu time 119.3122: real time 119.3730 DOS: cpu time 0.0033: real time 0.0033 CHARGE: cpu time 0.5255: real time 0.5360 MIXING: cpu time 0.0510: real time 0.0510 -------------------------------------------- LOOP: cpu time 120.0879: real time 120.1591 eigenvalue-minimisations : 11760 total energy-change (2. order) : 0.3586099E+00 (-0.8695807E+02) number of electron 1525.9997686 magnetization augmentation part 315.4343088 magnetization Broyden mixing: rms(total) = 0.94885E+02 rms(broyden)= 0.94885E+02 rms(prec ) = 0.97629E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4847 1.9130 1.2298 1.4916 1.4916 1.0778 1.0778 0.8937 0.8937 0.3934 0.5528 0.5528 0.7001 0.6017 0.6017 0.5223 0.5223 0.4484 0.4484 0.3059 0.3059 0.1823 0.1823 0.0440 0.0440 0.3247 0.3247 0.3338 0.3338 0.0714 0.0714 0.3411 0.3411 0.0627 0.0985 0.3271 0.1815 0.1815 0.3057 0.1633 0.1859 0.2449 0.2449 0.2269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -834462.00991292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7467.73612440 PAW double counting = 4680636.02766965 -4678671.08106058 entropy T*S EENTRO = -0.00159596 eigenvalues EBANDS = -62429.71511934 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 18995.81779478 eV energy without entropy = 18995.81939074 energy(sigma->0) = 18995.81832677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- POTLOK: cpu time 0.1630: real time 0.1630 SETDIJ: cpu time 0.0481: real time 0.0481 EDDAV: cpu time 114.7428: real time 114.8245 DOS: cpu time 0.0028: real time 0.0028 CHARGE: cpu time 0.6532: real time 0.6610 MIXING: cpu time 0.0581: real time 0.0581 -------------------------------------------- LOOP: cpu time 115.6686: real time 115.7580 eigenvalue-minimisations : 11240 total energy-change (2. order) : 0.7580581E+02 (-0.2951283E+02) number of electron 1526.0006232 magnetization augmentation part 314.6622548 magnetization Broyden mixing: rms(total) = 0.10277E+03 rms(broyden)= 0.10277E+03 rms(prec ) = 0.10521E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4796 2.0122 1.1890 1.4740 1.4740 1.0858 1.0858 0.8995 0.8995 0.3605 0.5644 0.5644 0.6092 0.6092 0.6349 0.5263 0.5263 0.1857 0.1857 0.4549 0.4549 0.2953 0.2953 0.0453 0.0453 0.3325 0.3325 0.0719 0.0719 0.3373 0.3373 0.3451 0.3451 0.0967 0.1363 0.1363 0.1786 0.1786 0.3304 0.3068 0.1866 0.1866 0.2433 0.2433 0.2285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -834830.94217444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7468.74252773 PAW double counting = 4652672.85292130 -4650707.84141224 entropy T*S EENTRO = 0.00815738 eigenvalues EBANDS = -61986.05810431 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 19071.62360496 eV energy without entropy = 19071.61544758 energy(sigma->0) = 19071.62088583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- POTLOK: cpu time 0.1531: real time 0.1531 SETDIJ: cpu time 0.0528: real time 0.0528 EDDAV: cpu time 88.1450: real time 88.2434 DOS: cpu time 0.0258: real time 0.0258 -------------------------------------------- LOOP: cpu time 88.3772: real time 88.4756 eigenvalue-minimisations : 11312 total energy-change (2. order) :-0.3299859E+03 (-0.1159098E+02) number of electron 1526.0006232 magnetization augmentation part 314.6622548 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 694868.38967899 -Hartree energ DENC = -834781.22085990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7471.79401153 PAW double counting = 4634920.25386596 -4632952.12189919 entropy T*S EENTRO = -0.00358005 eigenvalues EBANDS = -62371.92556832 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 18741.63765957 eV energy without entropy = 18741.64123962 energy(sigma->0) = 18741.63885292 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0818 1.0894 (the norm of the test charge is 1.0000) 1 -97.8131 2-125.6998 3 -98.5808 4 -94.6831 5 -95.1765 6-103.9456 7-133.1734 8 -92.6858 9 -96.5206 10 -99.3699 11-116.0716 12 -93.3830 13 -97.4260 14 42.8123 15 -98.7929 16 -94.8901 17 -95.0785 18-104.4150 19-117.0058 20 -83.7060 21 -94.8854 22 -89.6334 23 -97.3588 24 -95.3366 25 -96.9346 26-102.1661 27 -97.1236 28-109.0516 29 -94.3844 30-102.8563 31-101.2739 32 -91.8391 33 -91.9550 34 -96.9701 35 -96.6513 36 -93.0114 37-100.9671 38 11.1785 39 -98.5397 40 -97.0388 41 -95.1038 42-102.3135 43-101.4194 44 -94.2088 45 -93.1578 46 -95.3654 47 -97.6701 48 -95.8913 49 -99.8594 50-116.3649 51-101.9803 52 -97.1930 53 -95.6439 54-106.5213 55-102.5348 56 -89.9801 57 -93.6341 58-102.0431 59 -95.7068 60 -91.4297 61 -93.5162 62 43.2120 63 -97.9301 64 -95.7309 65-132.9619 66-105.6368 67-110.4623 68 -91.8153 69 -92.2298 70 -90.5588 71-109.6477 72 -92.4770 73 -99.3849 74-101.4501 75-101.8200 76 -96.6232 77 -97.6193 78-102.5246 79-117.8237 80 -98.5732 81 -92.3993 82 -95.7331 83 -97.5635 84 -93.8161 85-105.1897 86 -15.9303 87 -99.1321 88 -96.9178 89 -96.7364 90-102.1649 91 -41.0697 92 -91.8258 93-116.9160 94 -97.7408 95-100.7084 96 -94.1462 97 -99.2452 98-125.7376 99-103.2419 100 -94.2105 101 -95.3853 102-104.7235 103-103.3571 104 -90.5608 105 -90.6651 106 -99.5781 107 -96.1396 108 -96.3156 109-134.9171 E-fermi : -14.2695 XC(G=0): -9.6662 alpha+bet :-13.4148 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -138.0860 2.00000 2 -129.9813 2.00000 3 -128.2442 2.00000 4 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2.00000 152 -57.1818 2.00000 153 -56.8933 2.00000 154 -56.8416 2.00000 155 -56.6592 2.00000 156 -56.4977 2.00000 157 -56.3962 2.00000 158 -56.3701 2.00000 159 -56.3156 2.00000 160 -56.2880 2.00000 161 -56.2624 2.00000 162 -56.2087 2.00000 163 -56.0755 2.00000 164 -55.7201 2.00000 165 -55.6381 2.00000 166 -55.5150 2.00000 167 -55.1162 2.00000 168 -55.0775 2.00000 169 -55.0623 2.00000 170 -55.0390 2.00000 171 -54.9830 2.00000 172 -54.9587 2.00000 173 -54.7782 2.00000 174 -54.6509 2.00000 175 -54.5928 2.00000 176 -54.3977 2.00000 177 -54.2954 2.00000 178 -54.2890 2.00000 179 -54.0358 2.00000 180 -54.0334 2.00000 181 -53.9565 2.00000 182 -53.5507 2.00000 183 -53.3487 2.00000 184 -53.1659 2.00000 185 -53.1413 2.00000 186 -53.1125 2.00000 187 -53.0603 2.00000 188 -52.8648 2.00000 189 -52.8453 2.00000 190 -52.8025 2.00000 191 -52.6584 2.00000 192 -52.6325 2.00000 193 -52.6103 2.00000 194 -52.5032 2.00000 195 -52.4581 2.00000 196 -52.4076 2.00000 197 -52.3869 2.00000 198 -52.3787 2.00000 199 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- CHARGE: cpu time 0.3942: real time 0.4014 FORLOC: cpu time 0.1703: real time 0.1703 FORNL : cpu time 5.9401: real time 5.9449 STRESS: cpu time 15.2217: real time 15.2345 FORCOR: cpu time 0.6061: real time 0.6059 FORHAR: cpu time 0.2267: real time 0.2266 MIXING: cpu time 0.1053: real time 0.1053 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 768527.83759792837.36112************ -4032.98837 13899.44779 -1178.35007 Hartree************************************ -1320.34872 819.08020 21.27977 E(xc) -7679.17550 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5.47689 2.35360 13.60749 1.112571 -0.162967 3.037164 3.91078 0.78749 12.04138 1.892578 2.994112 3.974706 5.47689 2.35360 16.73971 -37.947876 -4.868859 -9.576315 7.15314 2.53251 17.10422 -79.239635 -22.474543 7.396040 5.47689 2.35360 7.34304 -0.291983 -0.940437 -7.487621 3.91078 0.78749 8.90917 0.444575 1.539384 1.084957 5.47689 2.35360 19.87193 -6.653512 -27.043136 11.762982 3.91078 0.78749 18.30582 -4.653413 6.176759 -10.851892 5.47689 2.35360 10.47528 -2.603063 -2.696388 5.880648 3.91078 3.91971 5.77684 2.658649 -7.242017 -1.700158 7.25160 3.98684 9.69691 624.071808 197.237629 2350.628447 3.91078 3.91971 15.17360 1.330190 1.738806 14.770490 5.47689 5.48582 13.60749 2.698775 -3.138844 7.388580 3.91078 3.91971 12.04138 0.833377 -1.373801 3.867050 5.47689 5.48582 16.73971 -0.190421 1.162142 -3.852183 6.94327 5.12741 20.00974 132.561056 48.851279 28.151598 5.47689 5.48582 7.34304 1.952051 -3.944008 -7.105890 3.91078 3.91971 8.90917 0.616112 -4.337901 2.609332 5.47689 5.48582 19.87193 -119.628664 126.434113 -11.924126 3.91078 3.91971 18.30582 1.298569 -2.539578 -8.315894 5.47689 5.48582 10.47528 -3.590267 0.426218 10.132537 3.91078 7.05193 5.77684 0.295485 2.137446 -11.104026 5.78098 5.09643 25.42423 16459.822370-242716.465303-115572.182185 3.91078 7.05193 15.17360 9.077853 -8.340308 16.389272 5.47689 8.61804 13.60749 5.074230 3.695709 7.793843 3.91078 7.05193 12.04138 3732.677823 -7618.990837 -5772.013373 5.47689 8.61804 16.73971 3.456412 -0.751868 -5.554929 3.54376 7.95698 18.44604 -446.135975 1094.927330 159.618779 5.47689 8.61804 7.34304 0.156898 2.616794 -7.930316 3.91078 7.05193 8.90917 -1.500012 1.598862 2.288191 5.47689 8.61804 19.87193 7.466209 5.658706 31.038997 3.91078 7.05193 18.30582 449.934936 -1108.098166 -181.682598 5.47689 8.61804 10.47528 3.450552 4.491389 4.456983 7.04300 0.78749 5.77684 -0.846405 2.939217 -0.082719 9.20670 1.43739 8.14939 -26.681493 -52.936949 19.896068 7.04300 0.78749 15.17360 -2.673304 -5.397636 10.149374 8.60911 2.35360 13.60749 -2.028044 -0.236732 1.583255 7.04300 0.78749 12.04138 -0.669790 0.648708 2.687948 8.60911 2.35360 16.73971 47.397778 -10.069249 -58.547383 0.28340 0.52085 19.29779 -752.430117 -679.630907 516.019715 8.60911 2.35360 7.34304 -90.949459 139.171108 -129.975689 7.04300 0.78749 8.90917 -4.775931 1.021116 3.339716 8.60911 2.35360 19.87193 -7.919420 6.796239 13.346161 7.04300 0.78749 18.30582 3.473687 -7.136550 -3.581043 8.60911 2.35360 10.47528 3.016199 -3.901116 9.898002 7.04300 3.91971 5.77684 1.138289 -2.882873 4.813974 0.80982 4.07309 26.46792 -11.835182 16.708448 -16.271157 7.04300 3.91971 15.17360 -5.247164 4.553962 1.808002 8.60911 5.48582 13.60749 -2.135134 -0.977929 3.356411 7.04300 3.91971 12.04138 -1.076266 -2.167160 8.869547 8.60911 5.48582 16.73971 4.371516 36.428561 -10.967868 7.70152 3.23672 27.54313 -60.499443 51.110998 -108.421594 8.60911 5.48582 7.34304 0.544453 -2.668088 -7.954658 7.04300 3.91971 8.90917 -626.137669 -205.523466 -2362.767931 8.60911 5.48582 19.87193 27.743134 6.464224 8.816991 7.04300 3.91971 18.30582 -30.491758 14.795575 25.110054 8.60911 5.48582 10.47528 5.636758 3.079587 9.178178 7.04300 7.05193 5.77684 1.235058 -0.644467 -1.561337 3.56748 6.58950 2.02620 -450.384945 -209.375406 -23.081545 7.04300 7.05193 15.17360 -4.424580 -1.081928 15.286970 8.60911 8.61804 13.60749 -1.585239 0.381692 2.314381 7.04300 7.05193 12.04138 1.656935 -0.029732 5.346380 8.60911 8.61804 16.73971 -6.669741 -6.146261 -1.185860 5.88584 4.07665 20.03059 -43.640906 -153.495878 36.120176 8.60911 8.61804 7.34304 -0.710590 -2.728389 -9.845207 7.04300 7.05193 8.90917 1.336482 0.861850 2.962054 8.60911 8.61804 19.87193 -6.489372 -9.597337 12.758628 7.04300 7.05193 18.30582 2.086981 -2.699682 -8.623578 8.60911 8.61804 10.47528 -0.035805 0.918792 5.954375 2.46421 8.51869 14.45425 223.820197 -184.017056 1615.688832 ----------------------------------------------------------------------------------- total drift: 37.914241 43.944507 -56.961310 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = 18741.6376595718 eV energy without entropy= 18741.6412396171 energy(sigma->0) = 18741.63885292 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.4433: real time 0.4432 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 6909.1591: real time 6914.0121 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 2.137 5.944 5.230 13.312 2 2.597 6.801 9.611 19.009 3 2.225 6.083 6.051 14.359 4 2.146 5.952 2.535 10.633 5 2.161 5.935 3.123 11.220 6 2.291 6.217 7.718 16.227 7 2.311 5.180 6.924 14.415 8 2.154 5.945 2.070 10.170 9 2.326 6.306 4.594 13.226 10 2.160 6.031 5.388 13.579 11 3.008 7.645 8.052 18.705 12 2.144 5.924 2.111 10.179 13 2.123 5.920 4.917 12.959 14 0.000 0.000 0.000 0.000 15 2.198 6.043 5.952 14.192 16 2.150 5.950 2.830 10.930 17 2.161 5.949 3.003 11.113 18 2.300 6.219 7.781 16.300 19 2.975 7.569 7.900 18.444 20 2.062 5.764 0.411 8.238 21 2.173 5.916 3.130 11.218 22 2.000 5.807 0.224 8.031 23 2.207 6.046 5.224 13.476 24 2.166 5.917 3.148 11.231 25 2.132 5.903 4.583 12.619 26 2.520 6.795 6.907 16.222 27 2.185 6.031 5.215 13.431 28 2.496 6.541 6.734 15.770 29 2.159 5.931 2.634 10.723 30 2.290 6.227 7.549 16.066 31 2.500 6.750 6.553 15.803 32 2.150 5.917 1.931 9.998 33 2.132 5.860 1.455 9.447 34 2.166 5.985 4.348 12.498 35 2.162 6.009 4.514 12.685 36 2.153 5.882 2.191 10.226 37 2.185 5.959 6.830 14.975 38 0.000 0.000 0.000 0.000 39 2.209 6.070 6.136 14.416 40 2.168 6.002 4.257 12.427 41 2.166 5.946 3.143 11.256 42 2.292 6.270 7.236 15.797 43 2.525 6.757 6.635 15.917 44 2.157 5.976 2.993 11.126 45 2.138 5.894 2.028 10.059 46 2.119 5.988 2.826 10.932 47 2.189 6.033 5.383 13.605 48 2.185 5.975 3.643 11.804 49 2.179 5.922 6.511 14.612 50 2.429 6.040 6.613 15.081 51 2.234 6.122 7.207 15.563 52 2.175 6.006 4.633 12.815 53 2.172 5.960 3.385 11.517 54 2.325 6.278 8.078 16.681 55 2.431 6.739 6.842 16.011 56 2.118 5.868 1.099 9.085 57 2.140 5.884 2.094 10.118 58 2.372 6.542 6.449 15.363 59 2.157 5.972 3.953 12.083 60 2.125 5.873 1.442 9.441 61 2.102 5.852 2.126 10.080 62 0.000 0.000 0.000 0.000 63 2.213 6.077 5.898 14.188 64 2.163 5.987 3.741 11.891 65 2.297 5.149 6.884 14.330 66 2.322 6.275 7.931 16.527 67 2.566 6.542 6.612 15.720 68 2.146 5.914 1.966 10.026 69 2.137 5.827 1.524 9.487 70 2.015 5.826 0.337 8.178 71 2.489 6.395 6.465 15.349 72 2.141 5.895 1.877 9.912 73 2.157 5.945 6.183 14.286 74 2.491 6.754 6.340 15.584 75 2.249 6.128 7.170 15.546 76 2.164 5.985 3.661 11.810 77 2.198 6.009 4.602 12.809 78 2.476 6.798 7.044 16.319 79 2.995 7.593 7.969 18.557 80 2.366 6.427 5.228 14.022 81 2.143 5.901 1.945 9.989 82 2.147 5.964 3.627 11.739 83 2.221 6.051 5.460 13.732 84 2.165 5.948 2.616 10.729 85 2.243 6.023 8.033 16.298 86 0.000 0.000 0.000 0.000 87 2.220 6.082 6.207 14.510 88 2.170 5.991 3.947 12.107 89 2.193 5.998 4.125 12.316 90 2.297 6.266 7.198 15.761 91 1.912 0.021 0.000 1.933 92 2.140 5.910 1.650 9.700 93 2.419 6.060 6.704 15.183 94 2.154 6.043 4.353 12.550 95 2.367 6.372 6.786 15.525 96 2.164 5.943 2.807 10.914 97 2.178 5.926 6.238 14.342 98 2.597 6.793 9.613 19.003 99 2.257 6.160 7.501 15.918 100 2.139 5.949 2.353 10.441 101 2.174 5.957 3.316 11.446 102 2.311 6.256 7.829 16.397 103 2.434 6.729 7.029 16.193 104 2.131 5.905 1.442 9.477 105 2.123 5.836 1.181 9.140 106 2.173 6.036 5.728 13.937 107 2.167 5.994 4.439 12.600 108 2.184 5.965 3.792 11.941 109 1.252 3.194 11.378 15.824 -------------------------------------------------- tot 235.17 633.62 502.81 1371.60 total amount of memory used by VASP MPI-rank0 436013. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 22860. 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): 7081.954 User time (sec): 5984.913 System time (sec): 1097.042 Elapsed time (sec): 7107.968 Maximum memory used (kb): 902256. Average memory used (kb): 0. Minor page faults: 943970 Major page faults: 0 Voluntary context switches: 93362