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 22:04:31 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Mo_sv 02Feb2006 POTCAR: PAW_PBE Sn_d 06Sep2000 POTCAR: PAW_PBE Mo_sv 02Feb2006 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Sn_d 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry Optimized for a Real-space Cutoff 1.72 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07 0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07 1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07 1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06 2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07 2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry Optimized for a Real-space Cutoff 1.57 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07 2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06 0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07 0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07 1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06 1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06 PAW_PBE Mo_sv 02Feb2006 : energy of atom 1 EATOM=-1862.2866 kinetic energy error for atom= 0.1354 (will be added to EATOM!!) PAW_PBE Sn_d 06Sep2000 : energy of atom 2 EATOM=-1893.1092 kinetic energy error for atom= 0.0452 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.083 0.084 0.201- 104 2.71 80 2.71 32 2.71 8 2.71 2 0.271 0.256 0.799- 55 2.52 43 2.53 19 2.72 38 2.76 7 2.77 14 3.01 26 3.09 3 0.083 0.084 0.527- 102 2.71 78 2.71 30 2.71 6 2.71 100 2.71 76 2.71 28 2.71 4 2.71 4 0.250 0.250 0.473- 41 2.71 53 2.71 5 2.71 17 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 84 2.71 36 2.71 12 2.71 6 0.250 0.250 0.582- 39 2.71 51 2.71 3 2.71 15 2.71 47 2.71 59 2.71 11 2.71 23 2.71 7 0.085 0.081 0.751- 26 2.39 74 2.69 98 2.77 2 2.77 34 2.81 106 2.83 10 2.83 82 2.85 31 3.05 43 3.05 8 0.250 0.250 0.255- 45 2.71 57 2.71 9 2.71 21 2.71 49 2.71 37 2.71 13 2.71 1 2.71 9 0.083 0.084 0.310- 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- 47 2.71 59 2.71 11 2.71 23 2.71 19 2.79 55 2.81 43 2.81 7 2.83 11 0.083 0.084 0.636- 106 2.71 82 2.71 34 2.71 10 2.71 102 2.71 78 2.71 30 2.71 6 2.71 12 0.250 0.250 0.364- 45 2.71 57 2.71 9 2.71 21 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 0.236 0.575 0.798- 19 2.45 67 2.56 31 2.59 55 2.67 86 2.96 2 3.01 22 3.12 15 0.083 0.417 0.527- 90 2.71 78 2.71 18 2.71 6 2.71 88 2.71 76 2.71 16 2.71 4 2.71 16 0.250 0.584 0.473- 53 2.71 17 2.71 65 2.71 29 2.71 51 2.71 15 2.71 63 2.71 27 2.71 17 0.083 0.417 0.418- 88 2.71 76 2.71 16 2.71 4 2.71 96 2.71 84 2.71 24 2.71 12 2.71 18 0.250 0.584 0.582- 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 0.088 0.421 0.749- 14 2.45 74 2.65 2 2.72 22 2.75 10 2.79 86 2.80 94 2.80 82 2.84 55 3.10 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 0.310- 96 2.71 84 2.71 24 2.71 12 2.71 92 2.71 80 2.71 20 2.71 8 2.71 22 0.250 0.584 0.690- 59 2.71 23 2.71 71 2.71 35 2.71 19 2.75 55 2.78 31 2.83 67 3.08 14 3.12 23 0.083 0.417 0.636- 94 2.71 82 2.71 22 2.71 10 2.71 90 2.71 78 2.71 18 2.71 6 2.71 24 0.250 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 25 0.083 0.750 0.201- 92 2.71 104 2.71 20 2.71 32 2.71 26 0.237 0.929 0.796- 7 2.39 31 2.49 43 2.50 67 2.68 34 3.03 98 3.09 2 3.09 27 0.083 0.750 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 100 2.71 88 2.71 28 2.71 16 2.71 28 0.250 0.917 0.473- 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- 88 2.71 100 2.71 16 2.71 28 2.71 96 2.71 108 2.71 24 2.71 36 2.71 30 0.250 0.917 0.582- 39 2.71 3 2.71 63 2.71 27 2.71 47 2.71 11 2.71 71 2.71 35 2.71 31 0.088 0.757 0.751- 26 2.49 98 2.53 14 2.59 86 2.63 34 2.76 106 2.81 22 2.83 94 2.88 7 3.05 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 0.310- 96 2.71 108 2.71 24 2.71 36 2.71 104 2.71 92 2.71 32 2.71 20 2.71 34 0.250 0.917 0.690- 47 2.71 11 2.71 71 2.71 35 2.71 31 2.76 43 2.76 7 2.81 26 3.03 35 0.083 0.750 0.636- 94 2.71 106 2.71 22 2.71 34 2.71 102 2.71 90 2.71 30 2.71 18 2.71 36 0.250 0.917 0.364- 45 2.71 9 2.71 69 2.71 33 2.71 41 2.71 5 2.71 65 2.71 29 2.71 37 0.416 0.084 0.201- 68 2.71 44 2.71 32 2.71 8 2.71 38 0.564 0.244 0.804- 43 2.62 50 2.66 55 2.67 2 2.76 79 2.80 91 2.88 62 2.96 39 0.416 0.084 0.527- 66 2.71 42 2.71 30 2.71 6 2.71 64 2.71 40 2.71 28 2.71 4 2.71 40 0.583 0.250 0.473- 41 2.71 53 2.71 77 2.71 89 2.71 51 2.71 39 2.71 87 2.71 75 2.71 41 0.416 0.084 0.418- 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 48 2.71 36 2.71 12 2.71 42 0.583 0.250 0.582- 39 2.71 51 2.71 75 2.71 87 2.71 47 2.71 59 2.71 83 2.71 95 2.71 43 0.410 0.079 0.751- 26 2.50 2 2.53 62 2.59 38 2.62 34 2.76 10 2.81 70 2.84 46 2.88 7 3.05 44 0.583 0.250 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 49 2.71 37 2.71 85 2.71 73 2.71 45 0.416 0.084 0.310- 72 2.71 48 2.71 36 2.71 12 2.71 68 2.71 44 2.71 32 2.71 8 2.71 46 0.583 0.250 0.690- 47 2.71 59 2.71 83 2.71 95 2.71 91 2.77 55 2.79 79 2.80 43 2.88 47 0.416 0.084 0.636- 70 2.71 46 2.71 34 2.71 10 2.71 66 2.71 42 2.71 30 2.71 6 2.71 48 0.583 0.250 0.364- 45 2.71 57 2.71 81 2.71 93 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 0.656 0.511 0.813- 91 2.21 38 2.66 86 2.66 55 3.02 103 3.02 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 53 0.416 0.417 0.418- 52 2.71 40 2.71 16 2.71 4 2.71 60 2.71 48 2.71 24 2.71 12 2.71 54 0.583 0.584 0.582- 51 2.71 63 2.71 87 2.71 99 2.71 59 2.71 71 2.71 95 2.71 107 2.71 55 0.418 0.419 0.749- 2 2.52 14 2.67 38 2.67 58 2.76 22 2.78 46 2.79 10 2.81 50 3.02 67 3.04 91 3.06 19 3.10 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 0.310- 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- 91 2.70 59 2.71 71 2.71 95 2.71 107 2.71 55 2.76 103 2.76 67 2.97 59 0.416 0.417 0.636- 58 2.71 46 2.71 22 2.71 10 2.71 54 2.71 42 2.71 18 2.71 6 2.71 60 0.583 0.584 0.364- 57 2.71 69 2.71 93 2.71 105 2.71 53 2.71 65 2.71 89 2.71 101 2.71 61 0.416 0.750 0.201- 56 2.71 68 2.71 20 2.71 32 2.71 62 0.592 0.931 0.798- 79 2.45 67 2.56 43 2.59 103 2.67 38 2.96 98 3.02 70 3.11 63 0.416 0.750 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 64 2.71 52 2.71 28 2.71 16 2.71 64 0.583 0.917 0.473- 41 2.71 65 2.71 77 2.71 101 2.71 39 2.71 63 2.71 75 2.71 99 2.71 65 0.416 0.750 0.418- 52 2.71 64 2.71 16 2.71 28 2.71 60 2.71 72 2.71 24 2.71 36 2.71 66 0.583 0.917 0.582- 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 0.428 0.739 0.765- 14 2.56 62 2.56 26 2.68 58 2.97 55 3.04 103 3.04 22 3.08 70 3.08 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 0.310- 60 2.71 72 2.71 24 2.71 36 2.71 68 2.71 56 2.71 32 2.71 20 2.71 70 0.583 0.917 0.690- 47 2.71 71 2.71 83 2.71 107 2.71 79 2.75 103 2.78 43 2.84 67 3.08 62 3.11 71 0.416 0.750 0.636- 58 2.71 70 2.71 22 2.71 34 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 73 0.750 0.084 0.201- 104 2.71 68 2.71 80 2.71 44 2.71 74 0.908 0.259 0.797- 91 2.59 19 2.65 79 2.65 7 2.69 82 3.06 75 0.750 0.084 0.527- 102 2.71 66 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71 76 0.916 0.250 0.473- 5 2.71 17 2.71 77 2.71 89 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 0.582- 3 2.71 15 2.71 75 2.71 87 2.71 11 2.71 23 2.71 83 2.71 95 2.71 79 0.746 0.079 0.749- 62 2.45 74 2.65 98 2.72 70 2.75 106 2.79 38 2.80 46 2.80 82 2.84 103 3.10 80 0.916 0.250 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 13 2.71 1 2.71 85 2.71 73 2.71 81 0.750 0.084 0.310- 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- 11 2.71 23 2.71 83 2.71 95 2.71 91 2.83 19 2.84 79 2.84 7 2.85 74 3.06 83 0.750 0.084 0.636- 106 2.71 70 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71 84 0.916 0.250 0.364- 9 2.71 21 2.71 81 2.71 93 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 0.922 0.602 0.804- 31 2.63 50 2.66 103 2.67 98 2.76 19 2.80 91 2.88 14 2.96 87 0.750 0.417 0.527- 90 2.71 54 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71 88 0.916 0.584 0.473- 17 2.71 29 2.71 89 2.71 101 2.71 15 2.71 27 2.71 87 2.71 99 2.71 89 0.750 0.417 0.418- 88 2.71 52 2.71 76 2.71 40 2.71 96 2.71 60 2.71 84 2.71 48 2.71 90 0.916 0.584 0.582- 15 2.71 27 2.71 87 2.71 99 2.71 23 2.71 35 2.71 95 2.71 107 2.71 91 0.744 0.423 0.748- 50 2.21 74 2.59 58 2.70 94 2.77 46 2.77 82 2.83 86 2.88 38 2.88 103 3.06 55 3.06 92 0.916 0.584 0.255- 21 2.71 33 2.71 93 2.71 105 2.71 13 2.71 25 2.71 85 2.71 97 2.71 93 0.750 0.417 0.310- 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- 23 2.71 35 2.71 95 2.71 107 2.71 91 2.77 103 2.79 19 2.80 31 2.88 95 0.750 0.417 0.636- 94 2.71 58 2.71 82 2.71 46 2.71 90 2.71 54 2.71 78 2.71 42 2.71 96 0.916 0.584 0.364- 21 2.71 33 2.71 93 2.71 105 2.71 17 2.71 29 2.71 89 2.71 101 2.71 97 0.750 0.750 0.201- 92 2.71 104 2.71 56 2.71 68 2.71 98 0.910 0.895 0.799- 103 2.52 31 2.53 79 2.72 86 2.76 7 2.77 62 3.02 26 3.09 99 0.750 0.750 0.527- 90 2.71 102 2.71 54 2.71 66 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- 88 2.71 100 2.71 52 2.71 64 2.71 96 2.71 108 2.71 60 2.71 72 2.71 102 0.916 0.917 0.582- 3 2.71 27 2.71 75 2.71 99 2.71 11 2.71 35 2.71 83 2.71 107 2.71 103 0.747 0.748 0.749- 98 2.52 62 2.67 86 2.67 58 2.76 70 2.78 94 2.79 106 2.81 50 3.02 67 3.04 91 3.06 79 3.10 104 0.916 0.917 0.255- 9 2.71 33 2.71 81 2.71 105 2.71 1 2.71 25 2.71 73 2.71 97 2.71 105 0.750 0.750 0.310- 96 2.71 108 2.71 60 2.71 72 2.71 104 2.71 92 2.71 68 2.71 56 2.71 106 0.916 0.917 0.690- 11 2.71 35 2.71 83 2.71 107 2.71 79 2.79 103 2.81 31 2.81 7 2.83 107 0.750 0.750 0.636- 94 2.71 106 2.71 58 2.71 70 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 0.487 0.679 0.911- 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) 0.083141940 0.083522160 0.200758680 0.271370780 0.256389520 0.799258060 0.083141940 0.083522160 0.527110930 0.249808610 0.250188830 0.472719510 0.083141940 0.083522160 0.418328100 0.249808610 0.250188830 0.581502340 0.085414950 0.081139370 0.751452370 0.249808610 0.250188830 0.255153220 0.083141940 0.083522160 0.309545270 0.249808610 0.250188830 0.690285170 0.083141940 0.083522160 0.635893760 0.249808610 0.250188830 0.363936680 0.083141940 0.416855500 0.200758680 0.235835730 0.575107870 0.798404250 0.083141940 0.416855500 0.527110930 0.249808610 0.583522160 0.472719510 0.083141940 0.416855500 0.418328100 0.249808610 0.583522160 0.581502340 0.087989340 0.421015000 0.749379730 0.249808610 0.583522160 0.255153220 0.083141940 0.416855500 0.309545270 0.249808610 0.583522160 0.690285170 0.083141940 0.416855500 0.635893760 0.249808610 0.583522160 0.363936680 0.083141940 0.750188830 0.200758680 0.237421400 0.929073770 0.795512140 0.083141940 0.750188830 0.527110930 0.249808610 0.916855500 0.472719510 0.083141940 0.750188830 0.418328100 0.249808610 0.916855500 0.581502340 0.088057890 0.757047630 0.751051270 0.249808610 0.916855500 0.255153220 0.083141940 0.750188830 0.309545270 0.249808610 0.916855500 0.690285170 0.083141940 0.750188830 0.635893760 0.249808610 0.916855500 0.363936680 0.416475280 0.083522160 0.200758680 0.564469490 0.244388020 0.804278530 0.416475280 0.083522160 0.527110930 0.583141940 0.250188830 0.472719510 0.416475280 0.083522160 0.418328100 0.583141940 0.250188830 0.581502340 0.409548910 0.078774900 0.751098490 0.583141940 0.250188830 0.255153220 0.416475280 0.083522160 0.309545270 0.583141940 0.250188830 0.690285170 0.416475280 0.083522160 0.635893760 0.583141940 0.250188830 0.363936680 0.416475280 0.416855500 0.200758680 0.655911960 0.510620360 0.812916240 0.416475280 0.416855500 0.527110930 0.583141940 0.583522160 0.472719510 0.416475280 0.416855500 0.418328100 0.583141940 0.583522160 0.581502340 0.418416010 0.419408700 0.748921910 0.583141940 0.583522160 0.255153220 0.416475280 0.416855500 0.309545270 0.583141940 0.583522160 0.690285170 0.416475280 0.416855500 0.635893760 0.583141940 0.583522160 0.363936680 0.416475280 0.750188830 0.200758680 0.591572140 0.930976820 0.798238040 0.416475280 0.750188830 0.527110930 0.583141940 0.916855500 0.472719510 0.416475280 0.750188830 0.418328100 0.583141940 0.916855500 0.581502340 0.427640200 0.738849070 0.764643460 0.583141940 0.916855500 0.255153220 0.416475280 0.750188830 0.309545270 0.583141940 0.916855500 0.690285170 0.416475280 0.750188830 0.635893760 0.583141940 0.916855500 0.363936680 0.749808610 0.083522160 0.200758680 0.908169110 0.258600960 0.796564970 0.749808610 0.083522160 0.527110930 0.916475280 0.250188830 0.472719510 0.749808610 0.083522160 0.418328100 0.916475280 0.250188830 0.581502340 0.745716390 0.078584160 0.749437250 0.916475280 0.250188830 0.255153220 0.749808610 0.083522160 0.309545270 0.916475280 0.250188830 0.690285170 0.749808610 0.083522160 0.635893760 0.916475280 0.250188830 0.363936680 0.749808610 0.416855500 0.200758680 0.922175810 0.602026420 0.804302230 0.749808610 0.416855500 0.527110930 0.916475280 0.583522160 0.472719510 0.749808610 0.416855500 0.418328100 0.916475280 0.583522160 0.581502340 0.744162380 0.422595540 0.747757730 0.916475280 0.583522160 0.255153220 0.749808610 0.416855500 0.309545270 0.916475280 0.583522160 0.690285170 0.749808610 0.416855500 0.635893760 0.916475280 0.583522160 0.363936680 0.749808610 0.750188830 0.200758680 0.910427170 0.895134090 0.799185370 0.749808610 0.750188830 0.527110930 0.916475280 0.916855500 0.472719510 0.749808610 0.750188830 0.418328100 0.916475280 0.916855500 0.581502340 0.747467560 0.748209440 0.748973910 0.916475280 0.916855500 0.255153220 0.749808610 0.750188830 0.309545270 0.916475280 0.916855500 0.690285170 0.749808610 0.750188830 0.635893760 0.916475280 0.916855500 0.363936680 0.486657630 0.679131370 0.910794540 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) 0.08314194 0.08352216 0.20075868 0.27137078 0.25638952 0.79925806 0.08314194 0.08352216 0.52711093 0.24980861 0.25018883 0.47271951 0.08314194 0.08352216 0.41832810 0.24980861 0.25018883 0.58150234 0.08541495 0.08113937 0.75145237 0.24980861 0.25018883 0.25515322 0.08314194 0.08352216 0.30954527 0.24980861 0.25018883 0.69028517 0.08314194 0.08352216 0.63589376 0.24980861 0.25018883 0.36393668 0.08314194 0.41685550 0.20075868 0.23583573 0.57510787 0.79840425 0.08314194 0.41685550 0.52711093 0.24980861 0.58352216 0.47271951 0.08314194 0.41685550 0.41832810 0.24980861 0.58352216 0.58150234 0.08798934 0.42101500 0.74937973 0.24980861 0.58352216 0.25515322 0.08314194 0.41685550 0.30954527 0.24980861 0.58352216 0.69028517 0.08314194 0.41685550 0.63589376 0.24980861 0.58352216 0.36393668 0.08314194 0.75018883 0.20075868 0.23742140 0.92907377 0.79551214 0.08314194 0.75018883 0.52711093 0.24980861 0.91685550 0.47271951 0.08314194 0.75018883 0.41832810 0.24980861 0.91685550 0.58150234 0.08805789 0.75704763 0.75105127 0.24980861 0.91685550 0.25515322 0.08314194 0.75018883 0.30954527 0.24980861 0.91685550 0.69028517 0.08314194 0.75018883 0.63589376 0.24980861 0.91685550 0.36393668 0.41647528 0.08352216 0.20075868 0.56446949 0.24438802 0.80427853 0.41647528 0.08352216 0.52711093 0.58314194 0.25018883 0.47271951 0.41647528 0.08352216 0.41832810 0.58314194 0.25018883 0.58150234 0.40954891 0.07877490 0.75109849 0.58314194 0.25018883 0.25515322 0.41647528 0.08352216 0.30954527 0.58314194 0.25018883 0.69028517 0.41647528 0.08352216 0.63589376 0.58314194 0.25018883 0.36393668 0.41647528 0.41685550 0.20075868 0.65591196 0.51062036 0.81291624 0.41647528 0.41685550 0.52711093 0.58314194 0.58352216 0.47271951 0.41647528 0.41685550 0.41832810 0.58314194 0.58352216 0.58150234 0.41841601 0.41940870 0.74892191 0.58314194 0.58352216 0.25515322 0.41647528 0.41685550 0.30954527 0.58314194 0.58352216 0.69028517 0.41647528 0.41685550 0.63589376 0.58314194 0.58352216 0.36393668 0.41647528 0.75018883 0.20075868 0.59157214 0.93097682 0.79823804 0.41647528 0.75018883 0.52711093 0.58314194 0.91685550 0.47271951 0.41647528 0.75018883 0.41832810 0.58314194 0.91685550 0.58150234 0.42764020 0.73884907 0.76464346 0.58314194 0.91685550 0.25515322 0.41647528 0.75018883 0.30954527 0.58314194 0.91685550 0.69028517 0.41647528 0.75018883 0.63589376 0.58314194 0.91685550 0.36393668 0.74980861 0.08352216 0.20075868 0.90816911 0.25860096 0.79656497 0.74980861 0.08352216 0.52711093 0.91647528 0.25018883 0.47271951 0.74980861 0.08352216 0.41832810 0.91647528 0.25018883 0.58150234 0.74571639 0.07858416 0.74943725 0.91647528 0.25018883 0.25515322 0.74980861 0.08352216 0.30954527 0.91647528 0.25018883 0.69028517 0.74980861 0.08352216 0.63589376 0.91647528 0.25018883 0.36393668 0.74980861 0.41685550 0.20075868 0.92217581 0.60202642 0.80430223 0.74980861 0.41685550 0.52711093 0.91647528 0.58352216 0.47271951 0.74980861 0.41685550 0.41832810 0.91647528 0.58352216 0.58150234 0.74416238 0.42259554 0.74775773 0.91647528 0.58352216 0.25515322 0.74980861 0.41685550 0.30954527 0.91647528 0.58352216 0.69028517 0.74980861 0.41685550 0.63589376 0.91647528 0.58352216 0.36393668 0.74980861 0.75018883 0.20075868 0.91042717 0.89513409 0.79918537 0.74980861 0.75018883 0.52711093 0.91647528 0.91685550 0.47271951 0.74980861 0.75018883 0.41832810 0.91647528 0.91685550 0.58150234 0.74746756 0.74820944 0.74897391 0.91647528 0.91685550 0.25515322 0.74980861 0.75018883 0.30954527 0.91647528 0.91685550 0.69028517 0.74980861 0.75018883 0.63589376 0.91647528 0.91685550 0.36393668 0.48665763 0.67913137 0.91079454 position of ions in cartesian coordinates (Angst): 0.78125654 0.78482934 5.78050490 2.54997895 2.40920515 23.01327710 0.78125654 0.78482934 15.17726314 2.34736657 2.35093937 13.61115467 0.78125654 0.78482934 12.04504648 2.34736657 2.35093937 16.74337133 0.80261524 0.76243907 21.63679353 2.34736657 2.35093937 7.34670321 0.78125654 0.78482934 8.91282982 2.34736657 2.35093937 19.87558799 0.78125654 0.78482934 18.30947980 2.34736657 2.35093937 10.47893801 0.78125654 3.91704940 5.78050490 2.21606817 5.40409312 22.98869309 0.78125654 3.91704940 15.17726314 2.34736657 5.48315934 13.61115467 0.78125654 3.91704940 12.04504648 2.34736657 5.48315934 16.74337133 0.82680591 3.95613481 21.57711538 2.34736657 5.48315934 7.34670321 0.78125654 3.91704940 8.91282982 2.34736657 5.48315934 19.87558799 0.78125654 3.91704940 18.30947980 2.34736657 5.48315934 10.47893801 0.78125654 7.04926937 5.78050490 2.23096817 8.73019033 22.90541970 0.78125654 7.04926937 15.17726314 2.34736657 8.61537940 13.61115467 0.78125654 7.04926937 12.04504648 2.34736657 8.61537940 16.74337133 0.82745005 7.11371918 21.62524453 2.34736657 8.61537940 7.34670321 0.78125654 7.04926937 8.91282982 2.34736657 8.61537940 19.87558799 0.78125654 7.04926937 18.30947980 2.34736657 8.61537940 10.47893801 3.91347660 0.78482934 5.78050490 5.30412788 2.29643113 23.15783300 3.91347660 0.78482934 15.17726314 5.47958654 2.35093937 13.61115467 3.91347660 0.78482934 12.04504648 5.47958654 2.35093937 16.74337133 3.84839186 0.74022095 21.62660415 5.47958654 2.35093937 7.34670321 3.91347660 0.78482934 8.91282982 5.47958654 2.35093937 19.87558799 3.91347660 0.78482934 18.30947980 5.47958654 2.35093937 10.47893801 3.91347660 3.91704940 5.78050490 6.16338168 4.79812591 23.40654117 3.91347660 3.91704940 15.17726314 5.47958654 5.48315934 13.61115467 3.91347660 3.91704940 12.04504648 5.47958654 5.48315934 16.74337133 3.93171298 3.94104095 21.56393323 5.47958654 5.48315934 7.34670321 3.91347660 3.91704940 8.91282982 5.47958654 5.48315934 19.87558799 3.91347660 3.91704940 18.30947980 5.47958654 5.48315934 10.47893801 3.91347660 7.04926937 5.78050490 5.55880227 8.74807265 22.98390736 3.91347660 7.04926937 15.17726314 5.47958654 8.61537940 13.61115467 3.91347660 7.04926937 12.04504648 5.47958654 8.61537940 16.74337133 4.01838956 6.94271350 22.01660854 5.47958654 8.61537940 7.34670321 3.91347660 7.04926937 8.91282982 5.47958654 8.61537940 19.87558799 3.91347660 7.04926937 18.30947980 5.47958654 8.61537940 10.47893801 7.04569657 0.78482934 5.78050490 8.53375635 2.42998530 22.93573415 7.04569657 0.78482934 15.17726314 8.61180660 2.35093937 13.61115467 7.04569657 0.78482934 12.04504648 8.61180660 2.35093937 16.74337133 7.00724337 0.73842863 21.57877157 8.61180660 2.35093937 7.34670321 7.04569657 0.78482934 8.91282982 8.61180660 2.35093937 19.87558799 7.04569657 0.78482934 18.30947980 8.61180660 2.35093937 10.47893801 7.04569657 3.91704940 5.78050490 8.66537255 5.65703758 23.15851540 7.04569657 3.91704940 15.17726314 8.61180660 5.48315934 13.61115467 7.04569657 3.91704940 12.04504648 8.61180660 5.48315934 16.74337133 6.99264087 3.97098661 21.53041265 8.61180660 5.48315934 7.34670321 7.04569657 3.91704940 8.91282982 8.61180660 5.48315934 19.87558799 7.04569657 3.91704940 18.30947980 8.61180660 5.48315934 10.47893801 7.04569657 7.04926937 5.78050490 8.55497457 8.41127070 23.01118411 7.04569657 7.04926937 15.17726314 8.61180660 8.61537940 13.61115467 7.04569657 7.04926937 12.04504648 8.61180660 8.61537940 16.74337133 7.02369852 7.03066972 21.56543048 8.61180660 8.61537940 7.34670321 7.04569657 7.04926937 8.91282982 8.61180660 8.61537940 19.87558799 7.04569657 7.04926937 18.30947980 8.61180660 8.61537940 10.47893801 4.57295629 6.38156658 26.22478043 -------------------------------------------------------------------------------------------------------- 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 436028. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 22875. 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 1209 Maximum index for augmentation-charges 625 (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 0.0287: real time 0.0287 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.2841: real time 0.2846 SETDIJ: cpu time 0.4967: real time 0.4969 EDDAV: cpu time 157.5803: real time 157.6939 DOS: cpu time 0.0070: real time 0.0070 -------------------------------------------- LOOP: cpu time 158.3709: real time 158.4853 eigenvalue-minimisations : 9040 total energy-change (2. order) : 0.1295315E+05 (-0.7064186E+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 = 473031.76153298 -Hartree energ DENC = -668371.95040138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7249.48275461 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = 0.03001557 eigenvalues EBANDS = -12501.71185047 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 12953.15275498 eV energy without entropy = 12953.12273941 energy(sigma->0) = 12953.14274979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 137.2393: real time 137.3116 DOS: cpu time 0.0047: real time 0.0047 -------------------------------------------- LOOP: cpu time 137.2444: real time 137.3167 eigenvalue-minimisations : 7872 total energy-change (2. order) :-0.1347380E+05 (-0.1298072E+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 = 473031.76153298 -Hartree energ DENC = -668371.95040138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7249.48275461 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = 0.00667604 eigenvalues EBANDS = -25975.49036549 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -520.64909957 eV energy without entropy = -520.65577561 energy(sigma->0) = -520.65132491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 164.7506: real time 164.8097 DOS: cpu time 0.0082: real time 0.0082 -------------------------------------------- LOOP: cpu time 164.7592: real time 164.8192 eigenvalue-minimisations : 10096 total energy-change (2. order) :-0.6802249E+03 (-0.6465117E+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 = 473031.76153298 -Hartree energ DENC = -668371.95040138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7249.48275461 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.14587098 eigenvalues EBANDS = -26655.56267506 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1200.87395616 eV energy without entropy = -1200.72808518 energy(sigma->0) = -1200.82533250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 153.9836: real time 154.0530 DOS: cpu time 0.0049: real time 0.0049 -------------------------------------------- LOOP: cpu time 153.9889: real time 154.0584 eigenvalue-minimisations : 9312 total energy-change (2. order) :-0.3107147E+02 (-0.2977895E+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 = 473031.76153298 -Hartree energ DENC = -668371.95040138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7249.48275461 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.22649080 eigenvalues EBANDS = -26686.55352219 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1231.94542311 eV energy without entropy = -1231.71893231 energy(sigma->0) = -1231.86992618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 167.6620: real time 167.7222 DOS: cpu time 0.0048: real time 0.0048 CHARGE: cpu time 0.7575: real time 0.7659 MIXING: cpu time 0.0088: real time 0.0088 -------------------------------------------- LOOP: cpu time 168.4336: real time 168.5022 eigenvalue-minimisations : 10328 total energy-change (2. order) :-0.1919697E+01 (-0.1876980E+01) number of electron 1526.0004017 magnetization augmentation part 254.6435221 magnetization Broyden mixing: rms(total) = 0.14512E+02 rms(broyden)= 0.14502E+02 rms(prec ) = 0.14949E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -668371.95040138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7249.48275461 PAW double counting = 163333.52382866 -161374.45513553 entropy T*S EENTRO = -0.21822381 eigenvalues EBANDS = -26688.48148569 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1233.86511962 eV energy without entropy = -1233.64689581 energy(sigma->0) = -1233.79237835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.1896: real time 0.1896 SETDIJ: cpu time 0.0761: real time 0.0761 EDDAV: cpu time 176.4824: real time 176.5591 DOS: cpu time 0.0060: real time 0.0060 CHARGE: cpu time 0.7204: real time 0.7348 MIXING: cpu time 0.0087: real time 0.0087 -------------------------------------------- LOOP: cpu time 177.4839: real time 177.5749 eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.6641307E+03 (-0.2408052E+03) number of electron 1526.0006073 magnetization augmentation part 269.1173295 magnetization Broyden mixing: rms(total) = 0.17280E+02 rms(broyden)= 0.17273E+02 rms(prec ) = 0.31957E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4353 0.4353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -671184.31506489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7164.51595225 PAW double counting = 174347.16590349 -172636.60037815 entropy T*S EENTRO = -0.05585890 eigenvalues EBANDS = -24206.93989301 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1897.99579571 eV energy without entropy = -1897.93993680 energy(sigma->0) = -1897.97717607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.2016: real time 0.2016 SETDIJ: cpu time 0.0852: real time 0.0852 EDDAV: cpu time 167.2027: real time 167.2759 DOS: cpu time 0.0066: real time 0.0066 CHARGE: cpu time 0.7139: real time 0.7236 MIXING: cpu time 0.0102: real time 0.0102 -------------------------------------------- LOOP: cpu time 168.2209: real time 168.3038 eigenvalue-minimisations : 10432 total energy-change (2. order) : 0.3552861E+03 (-0.7600737E+03) number of electron 1526.0007795 magnetization augmentation part 277.0649509 magnetization Broyden mixing: rms(total) = 0.14618E+02 rms(broyden)= 0.14613E+02 rms(prec ) = 0.27408E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7811 1.4631 0.0991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -665913.03676261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7162.15287651 PAW double counting = 176504.66832128 -174805.97750902 entropy T*S EENTRO = -0.04787714 eigenvalues EBANDS = -29108.70229471 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1542.70970216 eV energy without entropy = -1542.66182503 energy(sigma->0) = -1542.69374312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.2085: real time 0.2084 SETDIJ: cpu time 0.0921: real time 0.0921 EDDAV: cpu time 176.2606: real time 176.3563 DOS: cpu time 0.0078: real time 0.0078 CHARGE: cpu time 0.8093: real time 0.8220 MIXING: cpu time 0.0111: real time 0.0111 -------------------------------------------- LOOP: cpu time 177.3899: real time 177.4983 eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.1365453E+04 (-0.9825157E+03) number of electron 1526.0008504 magnetization augmentation part 291.3556070 magnetization Broyden mixing: rms(total) = 0.24465E+02 rms(broyden)= 0.24458E+02 rms(prec ) = 0.53615E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5734 1.5528 0.1105 0.0567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -666170.92934246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7154.78736692 PAW double counting = 190189.10110080 -188528.42462420 entropy T*S EENTRO = -0.04290154 eigenvalues EBANDS = -30170.88821934 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2908.16307630 eV energy without entropy = -2908.12017475 energy(sigma->0) = -2908.14877578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.2234: real time 0.2233 SETDIJ: cpu time 0.0999: real time 0.0999 EDDAV: cpu time 168.7626: real time 168.8424 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.6981: real time 0.7079 MIXING: cpu time 0.0112: real time 0.0112 -------------------------------------------- LOOP: cpu time 169.8014: real time 169.8910 eigenvalue-minimisations : 10304 total energy-change (2. order) : 0.1778040E+04 (-0.4381403E+03) number of electron 1526.0005085 magnetization augmentation part 271.7430257 magnetization Broyden mixing: rms(total) = 0.62904E+01 rms(broyden)= 0.62681E+01 rms(prec ) = 0.86644E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6334 1.8962 0.4722 0.0988 0.0663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -666752.30798940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7156.08254522 PAW double counting = 194669.51298794 -193008.62448826 entropy T*S EENTRO = 0.02548779 eigenvalues EBANDS = -27813.04531922 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1130.12323241 eV energy without entropy = -1130.14872019 energy(sigma->0) = -1130.13172834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.2158: real time 0.2158 SETDIJ: cpu time 0.0858: real time 0.0858 EDDAV: cpu time 167.4258: real time 167.5141 DOS: cpu time 0.0060: real time 0.0060 CHARGE: cpu time 0.7316: real time 0.7407 MIXING: cpu time 0.0117: real time 0.0117 -------------------------------------------- LOOP: cpu time 168.4772: real time 168.5746 eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.6481057E+02 (-0.2166383E+03) number of electron 1526.0004757 magnetization augmentation part 269.4984703 magnetization Broyden mixing: rms(total) = 0.59098E+01 rms(broyden)= 0.59042E+01 rms(prec ) = 0.74186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5601 1.7881 0.5629 0.2847 0.0979 0.0668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667585.25457915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7143.72442297 PAW double counting = 200482.40444993 -198861.53502865 entropy T*S EENTRO = -0.01275055 eigenvalues EBANDS = -26992.49385972 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1194.93380165 eV energy without entropy = -1194.92105110 energy(sigma->0) = -1194.92955147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.1962: real time 0.1962 SETDIJ: cpu time 0.0840: real time 0.0840 EDDAV: cpu time 162.0977: real time 162.2087 DOS: cpu time 0.0085: real time 0.0085 CHARGE: cpu time 0.7151: real time 0.7258 MIXING: cpu time 0.0157: real time 0.0157 -------------------------------------------- LOOP: cpu time 163.1179: real time 163.2395 eigenvalue-minimisations : 9648 total energy-change (2. order) : 0.4787636E+02 (-0.3932951E+02) number of electron 1526.0004427 magnetization augmentation part 268.6761673 magnetization Broyden mixing: rms(total) = 0.42486E+01 rms(broyden)= 0.42444E+01 rms(prec ) = 0.44941E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5259 1.7336 0.4716 0.4716 0.3136 0.0984 0.0667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667075.80811312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7140.97543839 PAW double counting = 197428.31431455 -195817.78383137 entropy T*S EENTRO = -0.06123806 eigenvalues EBANDS = -27440.92755849 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1147.05744458 eV energy without entropy = -1146.99620652 energy(sigma->0) = -1147.03703190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.2814: real time 0.2814 SETDIJ: cpu time 0.0811: real time 0.0811 EDDAV: cpu time 160.1868: real time 160.2801 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7180: real time 0.7268 MIXING: cpu time 0.0129: real time 0.0129 -------------------------------------------- LOOP: cpu time 161.2862: real time 161.3883 eigenvalue-minimisations : 9632 total energy-change (2. order) :-0.1715205E+01 (-0.5066363E+01) number of electron 1526.0004476 magnetization augmentation part 269.0018962 magnetization Broyden mixing: rms(total) = 0.38819E+01 rms(broyden)= 0.38811E+01 rms(prec ) = 0.41606E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4833 1.6730 0.5176 0.5176 0.3224 0.0666 0.0983 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667192.61715689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7138.31483992 PAW double counting = 195605.58944002 -194003.32228704 entropy T*S EENTRO = -0.10595767 eigenvalues EBANDS = -27314.86507122 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1148.77264936 eV energy without entropy = -1148.66669170 energy(sigma->0) = -1148.73733014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.1991: real time 0.1991 SETDIJ: cpu time 0.0762: real time 0.0762 EDDAV: cpu time 157.5898: real time 157.6617 DOS: cpu time 0.0061: real time 0.0061 CHARGE: cpu time 0.6851: real time 0.6969 MIXING: cpu time 0.0147: real time 0.0147 -------------------------------------------- LOOP: cpu time 158.5716: real time 158.6552 eigenvalue-minimisations : 9600 total energy-change (2. order) : 0.1676485E+01 (-0.5338708E+00) number of electron 1526.0004400 magnetization augmentation part 269.0327637 magnetization Broyden mixing: rms(total) = 0.36434E+01 rms(broyden)= 0.36433E+01 rms(prec ) = 0.37418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4951 1.6236 0.6519 0.6519 0.0666 0.0984 0.3243 0.2719 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667207.56123349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7137.22647116 PAW double counting = 194468.69085239 -192869.51307957 entropy T*S EENTRO = 0.00682146 eigenvalues EBANDS = -27294.17954001 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1147.09616454 eV energy without entropy = -1147.10298601 energy(sigma->0) = -1147.09843837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.2193: real time 0.2193 SETDIJ: cpu time 0.1009: real time 0.1009 EDDAV: cpu time 156.1481: real time 156.2164 DOS: cpu time 0.0058: real time 0.0058 CHARGE: cpu time 0.6804: real time 0.6941 MIXING: cpu time 0.0153: real time 0.0153 -------------------------------------------- LOOP: cpu time 157.1704: real time 157.2523 eigenvalue-minimisations : 9560 total energy-change (2. order) :-0.7877848E+00 (-0.4905791E+00) number of electron 1526.0004519 magnetization augmentation part 269.4162714 magnetization Broyden mixing: rms(total) = 0.33106E+01 rms(broyden)= 0.33104E+01 rms(prec ) = 0.37043E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4820 1.6101 0.7350 0.7350 0.3306 0.3306 0.3141 0.0666 0.0984 0.1176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667201.49871845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7135.05719046 PAW double counting = 192480.52513339 -190887.89484552 entropy T*S EENTRO = -0.12531774 eigenvalues EBANDS = -27292.18093505 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1147.88394939 eV energy without entropy = -1147.75863164 energy(sigma->0) = -1147.84217680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.2079: real time 0.2078 SETDIJ: cpu time 0.2586: real time 0.2585 EDDAV: cpu time 152.4170: real time 152.4933 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.8016: real time 0.8101 MIXING: cpu time 0.0194: real time 0.0194 -------------------------------------------- LOOP: cpu time 153.7105: real time 153.7952 eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.1230933E+01 (-0.8172310E-01) number of electron 1526.0004490 magnetization augmentation part 269.6375894 magnetization Broyden mixing: rms(total) = 0.30892E+01 rms(broyden)= 0.30892E+01 rms(prec ) = 0.33634E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5286 1.5718 0.9555 0.9555 0.4441 0.4441 0.0666 0.0984 0.3187 0.2570 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667203.59089259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7133.89567302 PAW double counting = 191518.97552273 -189929.91781280 entropy T*S EENTRO = -0.09657564 eigenvalues EBANDS = -27284.15247446 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1146.65301621 eV energy without entropy = -1146.55644057 energy(sigma->0) = -1146.62082433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.1887: real time 0.1888 SETDIJ: cpu time 0.2279: real time 0.2278 EDDAV: cpu time 150.6109: real time 150.6711 DOS: cpu time 0.0050: real time 0.0050 CHARGE: cpu time 0.7264: real time 0.7344 MIXING: cpu time 0.0158: real time 0.0158 -------------------------------------------- LOOP: cpu time 151.7752: real time 151.8434 eigenvalue-minimisations : 9096 total energy-change (2. order) : 0.1270968E+01 (-0.8674947E-01) number of electron 1526.0004481 magnetization augmentation part 269.9295399 magnetization Broyden mixing: rms(total) = 0.25251E+01 rms(broyden)= 0.25251E+01 rms(prec ) = 0.28882E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6916 1.7892 1.7892 1.2547 0.7020 0.7020 0.3771 0.3771 0.2922 0.0666 0.0984 0.1596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667224.51307266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7131.20316588 PAW double counting = 189007.48216761 -187427.13571514 entropy T*S EENTRO = -0.12376333 eigenvalues EBANDS = -27250.52837447 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1145.38204859 eV energy without entropy = -1145.25828526 energy(sigma->0) = -1145.34079415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.2056: real time 0.2056 SETDIJ: cpu time 0.0820: real time 0.0820 EDDAV: cpu time 150.3264: real time 150.4032 DOS: cpu time 0.0059: real time 0.0059 CHARGE: cpu time 0.7196: real time 0.7291 MIXING: cpu time 0.0189: real time 0.0189 -------------------------------------------- LOOP: cpu time 151.3589: real time 151.4451 eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.3085897E+01 (-0.8980664E+00) number of electron 1526.0004414 magnetization augmentation part 271.0942828 magnetization Broyden mixing: rms(total) = 0.70497E+00 rms(broyden)= 0.70400E+00 rms(prec ) = 0.96943E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6949 2.0270 2.0270 0.8982 0.8198 0.8198 0.4097 0.4097 0.0666 0.0984 0.3017 0.3017 0.1597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667305.30484457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7120.52718334 PAW double counting = 180292.77685786 -178748.33498802 entropy T*S EENTRO = -0.01054885 eigenvalues EBANDS = -27120.18335451 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1142.29615123 eV energy without entropy = -1142.28560238 energy(sigma->0) = -1142.29263495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.3143: real time 0.3143 SETDIJ: cpu time 0.0743: real time 0.0743 EDDAV: cpu time 157.4606: real time 157.5218 DOS: cpu time 0.0063: real time 0.0063 CHARGE: cpu time 0.8254: real time 0.8341 MIXING: cpu time 0.0190: real time 0.0190 -------------------------------------------- LOOP: cpu time 158.7004: real time 158.7702 eigenvalue-minimisations : 9576 total energy-change (2. order) : 0.4864113E+00 (-0.2523259E+00) number of electron 1526.0004427 magnetization augmentation part 271.6238936 magnetization Broyden mixing: rms(total) = 0.60967E+00 rms(broyden)= 0.60929E+00 rms(prec ) = 0.67250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7051 2.1500 2.1500 0.9363 0.9363 0.6425 0.5482 0.5482 0.0666 0.0984 0.3375 0.3207 0.2712 0.1597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667315.04739441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7117.02762781 PAW double counting = 177764.72844845 -176232.79270627 entropy T*S EENTRO = 0.00058727 eigenvalues EBANDS = -27093.95984625 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.80973988 eV energy without entropy = -1141.81032715 energy(sigma->0) = -1141.80993564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.2216: real time 0.2216 SETDIJ: cpu time 0.0783: real time 0.0783 EDDAV: cpu time 153.5232: real time 153.5945 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.6509: real time 0.6642 MIXING: cpu time 0.0210: real time 0.0210 -------------------------------------------- LOOP: cpu time 154.5009: real time 154.5855 eigenvalue-minimisations : 9432 total energy-change (2. order) :-0.3930697E-01 (-0.7456853E-01) number of electron 1526.0004430 magnetization augmentation part 271.7718181 magnetization Broyden mixing: rms(total) = 0.67545E+00 rms(broyden)= 0.67538E+00 rms(prec ) = 0.73137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7294 2.2122 2.2122 1.1681 1.1681 0.6573 0.6573 0.5621 0.0666 0.0984 0.3590 0.3590 0.2854 0.1597 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667320.60478843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7116.39277603 PAW double counting = 177305.91258639 -175776.86238572 entropy T*S EENTRO = -0.00233957 eigenvalues EBANDS = -27084.91843908 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.84904686 eV energy without entropy = -1141.84670729 energy(sigma->0) = -1141.84826700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.2197: real time 0.2197 SETDIJ: cpu time 0.0877: real time 0.0877 EDDAV: cpu time 155.5420: real time 155.6232 DOS: cpu time 0.0056: real time 0.0056 CHARGE: cpu time 0.7467: real time 0.7590 MIXING: cpu time 0.0208: real time 0.0208 -------------------------------------------- LOOP: cpu time 156.6230: real time 156.7165 eigenvalue-minimisations : 9320 total energy-change (2. order) : 0.5403690E-01 (-0.5173052E-01) number of electron 1526.0004431 magnetization augmentation part 271.7282010 magnetization Broyden mixing: rms(total) = 0.62345E+00 rms(broyden)= 0.62341E+00 rms(prec ) = 0.69855E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7345 2.0494 2.0494 1.4519 1.4519 0.6983 0.6983 0.6741 0.3973 0.3973 0.0666 0.0984 0.2974 0.2974 0.1597 0.2307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667351.70353636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7116.42783726 PAW double counting = 177390.94284676 -175862.62804834 entropy T*S EENTRO = 0.00365959 eigenvalues EBANDS = -27053.07131239 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.79500996 eV energy without entropy = -1141.79866954 energy(sigma->0) = -1141.79622982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.2121: real time 0.2120 SETDIJ: cpu time 0.0814: real time 0.0814 EDDAV: cpu time 153.8949: real time 153.9679 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 0.7375: real time 0.7457 MIXING: cpu time 0.0353: real time 0.0353 -------------------------------------------- LOOP: cpu time 154.9670: real time 155.0481 eigenvalue-minimisations : 9256 total energy-change (2. order) : 0.1836619E+00 (-0.5138087E-01) number of electron 1526.0004433 magnetization augmentation part 271.5673690 magnetization Broyden mixing: rms(total) = 0.35598E+00 rms(broyden)= 0.35591E+00 rms(prec ) = 0.42281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7279 1.8232 1.8232 1.8892 1.1615 1.1615 0.7278 0.7278 0.0666 0.0984 0.4286 0.4286 0.3627 0.1597 0.2918 0.2745 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667370.49206731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7117.34443322 PAW double counting = 178442.78722130 -176912.00716351 entropy T*S EENTRO = -0.00583093 eigenvalues EBANDS = -27037.47148432 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.61134803 eV energy without entropy = -1141.60551710 energy(sigma->0) = -1141.60940438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.3036: real time 0.3035 SETDIJ: cpu time 0.1146: real time 0.1145 EDDAV: cpu time 154.5557: real time 154.6322 DOS: cpu time 0.0062: real time 0.0062 CHARGE: cpu time 0.7196: real time 0.7298 MIXING: cpu time 0.0209: real time 0.0209 -------------------------------------------- LOOP: cpu time 155.7211: real time 155.8077 eigenvalue-minimisations : 9408 total energy-change (2. order) : 0.8583068E-01 (-0.4560007E-01) number of electron 1526.0004430 magnetization augmentation part 271.4265817 magnetization Broyden mixing: rms(total) = 0.16385E+00 rms(broyden)= 0.16371E+00 rms(prec ) = 0.17256E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7188 1.8151 1.8151 1.9356 1.1502 1.1502 0.7764 0.7764 0.0666 0.0984 0.4859 0.4027 0.4027 0.3866 0.1597 0.2983 0.2785 0.2216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667370.62261726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.59484618 PAW double counting = 179839.13955650 -178304.68683696 entropy T*S EENTRO = -0.01368791 eigenvalues EBANDS = -27042.17032141 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.52551735 eV energy without entropy = -1141.51182943 energy(sigma->0) = -1141.52095471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 0.1890: real time 0.1889 SETDIJ: cpu time 0.0754: real time 0.0754 EDDAV: cpu time 152.6202: real time 152.6724 DOS: cpu time 0.0048: real time 0.0048 CHARGE: cpu time 0.7220: real time 0.7313 MIXING: cpu time 0.0220: real time 0.0221 -------------------------------------------- LOOP: cpu time 153.6339: real time 153.6954 eigenvalue-minimisations : 9256 total energy-change (2. order) : 0.1211157E-02 (-0.5984454E-02) number of electron 1526.0004430 magnetization augmentation part 271.3776309 magnetization Broyden mixing: rms(total) = 0.13372E+00 rms(broyden)= 0.13370E+00 rms(prec ) = 0.15536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7697 2.1008 2.1008 1.7137 1.7137 1.0043 1.0043 0.7549 0.7549 0.0666 0.0984 0.4307 0.4307 0.3834 0.3549 0.1597 0.2917 0.2700 0.2206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667381.98296751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.63383694 PAW double counting = 179830.45423720 -178295.86594582 entropy T*S EENTRO = -0.01608521 eigenvalues EBANDS = -27030.98092531 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.52430619 eV energy without entropy = -1141.50822099 energy(sigma->0) = -1141.51894446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 0.1970: real time 0.1970 SETDIJ: cpu time 0.0780: real time 0.0780 EDDAV: cpu time 152.3934: real time 152.4580 DOS: cpu time 0.0064: real time 0.0064 CHARGE: cpu time 0.7208: real time 0.7289 MIXING: cpu time 0.0225: real time 0.0225 -------------------------------------------- LOOP: cpu time 153.4187: real time 153.4913 eigenvalue-minimisations : 9208 total energy-change (2. order) : 0.8687019E-02 (-0.3899919E-02) number of electron 1526.0004430 magnetization augmentation part 271.4049549 magnetization Broyden mixing: rms(total) = 0.80432E-01 rms(broyden)= 0.80392E-01 rms(prec ) = 0.91243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7728 2.1193 2.1193 1.7383 1.7383 1.0767 1.0767 0.7787 0.7787 0.6054 0.0666 0.0984 0.4322 0.4322 0.1597 0.3420 0.3420 0.2890 0.2692 0.2206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667399.47056818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.28133709 PAW double counting = 179385.96220726 -177852.58552397 entropy T*S EENTRO = -0.01479116 eigenvalues EBANDS = -27011.92182373 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.51561917 eV energy without entropy = -1141.50082801 energy(sigma->0) = -1141.51068879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 0.1945: real time 0.1945 SETDIJ: cpu time 0.0832: real time 0.0832 EDDAV: cpu time 152.1016: real time 152.2013 DOS: cpu time 0.0072: real time 0.0072 CHARGE: cpu time 0.7502: real time 0.7601 MIXING: cpu time 0.0316: real time 0.0316 -------------------------------------------- LOOP: cpu time 153.1689: real time 153.2784 eigenvalue-minimisations : 9224 total energy-change (2. order) : 0.3932680E-03 (-0.1934417E-02) number of electron 1526.0004430 magnetization augmentation part 271.4065395 magnetization Broyden mixing: rms(total) = 0.47612E-01 rms(broyden)= 0.47594E-01 rms(prec ) = 0.61662E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7611 2.3709 1.7182 1.7182 1.7878 1.0327 1.0327 1.0359 0.7879 0.7879 0.4315 0.4315 0.0666 0.0984 0.3520 0.3520 0.1597 0.2952 0.2771 0.2660 0.2206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667408.77907348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.44789564 PAW double counting = 179521.76571035 -177987.88174351 entropy T*S EENTRO = -0.01339665 eigenvalues EBANDS = -27003.28816177 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.51522590 eV energy without entropy = -1141.50182925 energy(sigma->0) = -1141.51076035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 0.1938: real time 0.1938 SETDIJ: cpu time 0.0871: real time 0.0871 EDDAV: cpu time 155.4961: real time 155.5757 DOS: cpu time 0.0048: real time 0.0048 CHARGE: cpu time 0.7882: real time 0.7970 MIXING: cpu time 0.0245: real time 0.0245 -------------------------------------------- LOOP: cpu time 156.5952: real time 156.6836 eigenvalue-minimisations : 9368 total energy-change (2. order) : 0.4742666E-03 (-0.9857907E-03) number of electron 1526.0004431 magnetization augmentation part 271.3634456 magnetization Broyden mixing: rms(total) = 0.28450E-01 rms(broyden)= 0.28418E-01 rms(prec ) = 0.39674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7527 2.5172 1.7113 1.7113 1.4273 1.4273 0.9769 0.9769 0.8345 0.8345 0.0666 0.0984 0.4301 0.4301 0.4307 0.1597 0.3661 0.3661 0.2205 0.2864 0.2698 0.2652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667422.49892755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.61917321 PAW double counting = 179646.12268782 -178111.67621776 entropy T*S EENTRO = -0.01493725 eigenvalues EBANDS = -26990.30007363 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.51475164 eV energy without entropy = -1141.49981439 energy(sigma->0) = -1141.50977255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 0.1912: real time 0.1912 SETDIJ: cpu time 0.2218: real time 0.2217 EDDAV: cpu time 155.9603: real time 156.0239 DOS: cpu time 0.0048: real time 0.0048 CHARGE: cpu time 0.7125: real time 0.7210 MIXING: cpu time 0.0287: real time 0.0287 -------------------------------------------- LOOP: cpu time 157.1200: real time 157.1919 eigenvalue-minimisations : 9240 total energy-change (2. order) :-0.1722492E-03 (-0.3262618E-03) number of electron 1526.0004431 magnetization augmentation part 271.3532916 magnetization Broyden mixing: rms(total) = 0.24257E-01 rms(broyden)= 0.24250E-01 rms(prec ) = 0.32434E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7725 2.5598 1.7005 1.7005 1.6041 1.6041 0.9978 0.9978 0.9232 0.9232 0.7144 0.4332 0.4332 0.0666 0.0984 0.3684 0.3684 0.1597 0.3175 0.2895 0.2697 0.2206 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667427.71380350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.66479817 PAW double counting = 179666.54995479 -178131.96710175 entropy T*S EENTRO = -0.01513904 eigenvalues EBANDS = -26985.26717608 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.51492389 eV energy without entropy = -1141.49978485 energy(sigma->0) = -1141.50987754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 0.2030: real time 0.2030 SETDIJ: cpu time 0.0787: real time 0.0787 EDDAV: cpu time 156.8393: real time 156.9046 DOS: cpu time 0.0068: real time 0.0068 CHARGE: cpu time 0.7846: real time 0.7913 MIXING: cpu time 0.0383: real time 0.0383 -------------------------------------------- LOOP: cpu time 157.9514: real time 158.0234 eigenvalue-minimisations : 9336 total energy-change (2. order) :-0.5412931E-03 (-0.2153905E-03) number of electron 1526.0004430 magnetization augmentation part 271.3562668 magnetization Broyden mixing: rms(total) = 0.19475E-01 rms(broyden)= 0.19468E-01 rms(prec ) = 0.22129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7803 2.4832 1.6971 1.6971 1.8783 1.8783 1.0387 1.0387 0.9327 0.9327 0.7179 0.0666 0.0984 0.4330 0.4330 0.4578 0.1597 0.3524 0.3524 0.2903 0.2903 0.2688 0.2206 0.2285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667432.30883505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.68419697 PAW double counting = 179662.57056106 -178127.95364585 entropy T*S EENTRO = -0.01441227 eigenvalues EBANDS = -26980.72687356 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.51546518 eV energy without entropy = -1141.50105291 energy(sigma->0) = -1141.51066109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 0.2137: real time 0.2137 SETDIJ: cpu time 0.1147: real time 0.1147 EDDAV: cpu time 157.1034: real time 157.1781 DOS: cpu time 0.0438: real time 0.0438 CHARGE: cpu time 0.7659: real time 0.7677 MIXING: cpu time 0.0462: real time 0.0462 -------------------------------------------- LOOP: cpu time 158.2883: real time 158.3648 eigenvalue-minimisations : 9304 total energy-change (2. order) :-0.7276960E-03 (-0.1230950E-03) number of electron 1526.0004431 magnetization augmentation part 271.3524264 magnetization Broyden mixing: rms(total) = 0.14751E-01 rms(broyden)= 0.14746E-01 rms(prec ) = 0.16442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8057 2.4247 2.4247 2.1404 1.7142 1.7142 1.1408 1.1408 0.8763 0.8763 0.6758 0.6758 0.0666 0.0984 0.4323 0.4323 0.3700 0.3700 0.1597 0.3382 0.2890 0.2670 0.2656 0.2205 0.2234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667437.42118582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.69151522 PAW double counting = 179652.47819015 -178117.84433844 entropy T*S EENTRO = -0.01445768 eigenvalues EBANDS = -26975.63945982 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.51619288 eV energy without entropy = -1141.50173519 energy(sigma->0) = -1141.51137365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 0.5049: real time 0.5049 SETDIJ: cpu time 0.0874: real time 0.0874 EDDAV: cpu time 153.0982: real time 153.1778 DOS: cpu time 0.0048: real time 0.0048 CHARGE: cpu time 0.8589: real time 0.8679 MIXING: cpu time 0.0275: real time 0.0275 -------------------------------------------- LOOP: cpu time 154.5824: real time 154.6710 eigenvalue-minimisations : 9128 total energy-change (2. order) :-0.1347617E-02 (-0.8151213E-04) number of electron 1526.0004431 magnetization augmentation part 271.3465568 magnetization Broyden mixing: rms(total) = 0.18338E-01 rms(broyden)= 0.18336E-01 rms(prec ) = 0.20211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8268 2.7351 2.7351 2.0763 1.7371 1.7371 1.2209 1.2209 0.9026 0.9026 0.7388 0.7388 0.0666 0.0984 0.4358 0.4358 0.4334 0.3598 0.3598 0.1597 0.3086 0.2932 0.2705 0.2596 0.2206 0.2225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667444.28112138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.72073030 PAW double counting = 179664.93816644 -178130.21111575 entropy T*S EENTRO = -0.01416769 eigenvalues EBANDS = -26968.90357594 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.51754049 eV energy without entropy = -1141.50337281 energy(sigma->0) = -1141.51281793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- POTLOK: cpu time 0.1886: real time 0.1886 SETDIJ: cpu time 0.0941: real time 0.0940 EDDAV: cpu time 147.6379: real time 147.7117 DOS: cpu time 0.0062: real time 0.0062 CHARGE: cpu time 0.7462: real time 0.7563 MIXING: cpu time 0.0524: real time 0.0524 -------------------------------------------- LOOP: cpu time 148.7261: real time 148.8100 eigenvalue-minimisations : 8728 total energy-change (2. order) :-0.1100188E-02 (-0.5701756E-04) number of electron 1526.0004431 magnetization augmentation part 271.3504277 magnetization Broyden mixing: rms(total) = 0.16846E-01 rms(broyden)= 0.16844E-01 rms(prec ) = 0.18719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8398 2.9770 2.9770 1.7199 1.7199 1.4875 1.4875 1.4974 0.9576 0.9576 0.8058 0.8058 0.5777 0.0666 0.0984 0.4318 0.4318 0.3783 0.3651 0.3651 0.1597 0.3050 0.2899 0.2692 0.2613 0.2205 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667449.87201154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.71488421 PAW double counting = 179653.80283041 -178119.10953755 entropy T*S EENTRO = -0.01396418 eigenvalues EBANDS = -26963.27438554 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.51864068 eV energy without entropy = -1141.50467650 energy(sigma->0) = -1141.51398595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- POTLOK: cpu time 0.2117: real time 0.2117 SETDIJ: cpu time 0.1880: real time 0.1880 EDDAV: cpu time 152.3310: real time 152.4193 DOS: cpu time 0.0086: real time 0.0086 CHARGE: cpu time 0.8819: real time 0.8917 MIXING: cpu time 0.0336: real time 0.0336 -------------------------------------------- LOOP: cpu time 153.6554: real time 153.7535 eigenvalue-minimisations : 8952 total energy-change (2. order) :-0.5404138E-03 (-0.4152290E-04) number of electron 1526.0004431 magnetization augmentation part 271.3568660 magnetization Broyden mixing: rms(total) = 0.62701E-02 rms(broyden)= 0.62646E-02 rms(prec ) = 0.84947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8611 3.7751 2.7866 1.7017 1.7017 1.8040 1.8040 1.0027 1.0027 0.9305 0.9016 0.9016 0.6699 0.0666 0.0984 0.4258 0.4258 0.1597 0.3956 0.3956 0.3797 0.3552 0.3020 0.2908 0.2702 0.2597 0.2205 0.2221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667452.76631298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.66541513 PAW double counting = 179606.40120079 -178071.86840784 entropy T*S EENTRO = -0.01409245 eigenvalues EBANDS = -26960.17052726 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.51918109 eV energy without entropy = -1141.50508864 energy(sigma->0) = -1141.51448361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- POTLOK: cpu time 0.2042: real time 0.2042 SETDIJ: cpu time 0.0863: real time 0.0862 EDDAV: cpu time 149.9822: real time 150.0553 DOS: cpu time 0.0057: real time 0.0057 CHARGE: cpu time 0.7449: real time 0.7547 MIXING: cpu time 0.0344: real time 0.0344 -------------------------------------------- LOOP: cpu time 151.0583: real time 151.1412 eigenvalue-minimisations : 8744 total energy-change (2. order) :-0.5560860E-03 (-0.2832096E-04) number of electron 1526.0004432 magnetization augmentation part 271.3608213 magnetization Broyden mixing: rms(total) = 0.48048E-02 rms(broyden)= 0.47983E-02 rms(prec ) = 0.62251E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8829 4.5579 2.5219 1.8946 1.8946 1.7062 1.7062 1.1361 1.1361 0.9231 0.9231 0.7791 0.7791 0.5732 0.0666 0.0984 0.4332 0.4332 0.1597 0.4093 0.3636 0.3636 0.3184 0.2861 0.2861 0.2697 0.2597 0.2205 0.2221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667455.73926288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.64243455 PAW double counting = 179581.68918464 -178047.23862622 entropy T*S EENTRO = -0.01425307 eigenvalues EBANDS = -26957.09275772 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.51973718 eV energy without entropy = -1141.50548411 energy(sigma->0) = -1141.51498616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- POTLOK: cpu time 0.1934: real time 0.1934 SETDIJ: cpu time 0.0769: real time 0.0769 EDDAV: cpu time 133.6279: real time 133.7099 DOS: cpu time 0.0051: real time 0.0051 CHARGE: cpu time 0.7693: real time 0.7789 MIXING: cpu time 0.0360: real time 0.0360 -------------------------------------------- LOOP: cpu time 134.7092: real time 134.8008 eigenvalue-minimisations : 7488 total energy-change (2. order) :-0.3097133E-03 (-0.1078249E-04) number of electron 1526.0004432 magnetization augmentation part 271.3609722 magnetization Broyden mixing: rms(total) = 0.36447E-02 rms(broyden)= 0.36415E-02 rms(prec ) = 0.42588E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8895 4.8801 2.3437 1.7077 1.7077 1.9749 1.6327 1.6327 0.9771 0.9771 1.0037 0.8900 0.8900 0.6487 0.0666 0.0984 0.4324 0.4324 0.1597 0.4230 0.3746 0.3746 0.3449 0.3002 0.2926 0.2695 0.2587 0.2587 0.2205 0.2221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667457.57663945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.64598210 PAW double counting = 179583.30840351 -178048.86286310 entropy T*S EENTRO = -0.01439017 eigenvalues EBANDS = -26955.25408329 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.52004689 eV energy without entropy = -1141.50565672 energy(sigma->0) = -1141.51525017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: cpu time 0.3740: real time 0.3739 SETDIJ: cpu time 0.0792: real time 0.0792 EDDAV: cpu time 123.2420: real time 123.2964 DOS: cpu time 0.0058: real time 0.0058 CHARGE: cpu time 0.7055: real time 0.7162 MIXING: cpu time 0.0415: real time 0.0415 -------------------------------------------- LOOP: cpu time 124.4485: real time 124.5135 eigenvalue-minimisations : 6728 total energy-change (2. order) :-0.1631447E-03 (-0.5068120E-05) number of electron 1526.0004432 magnetization augmentation part 271.3602580 magnetization Broyden mixing: rms(total) = 0.22642E-02 rms(broyden)= 0.22630E-02 rms(prec ) = 0.25823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 4.8643 2.7923 2.2964 1.6999 1.6999 1.8074 1.8074 1.0743 1.0743 0.8943 0.8943 0.7406 0.7406 0.0666 0.0984 0.4978 0.4323 0.4323 0.1597 0.3755 0.3755 0.3686 0.3427 0.2925 0.2925 0.2694 0.2618 0.2205 0.2221 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667458.23190954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.65580693 PAW double counting = 179593.34622073 -178058.88053013 entropy T*S EENTRO = -0.01441765 eigenvalues EBANDS = -26954.62892389 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.52021004 eV energy without entropy = -1141.50579238 energy(sigma->0) = -1141.51540415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- POTLOK: cpu time 0.2354: real time 0.2354 SETDIJ: cpu time 0.1076: real time 0.1075 EDDAV: cpu time 109.5257: real time 109.5940 DOS: cpu time 0.0070: real time 0.0070 CHARGE: cpu time 0.9412: real time 0.9532 MIXING: cpu time 0.0384: real time 0.0384 -------------------------------------------- LOOP: cpu time 110.8558: real time 110.9361 eigenvalue-minimisations : 5808 total energy-change (2. order) :-0.1120290E-03 (-0.2266001E-05) number of electron 1526.0004432 magnetization augmentation part 271.3596098 magnetization Broyden mixing: rms(total) = 0.24935E-02 rms(broyden)= 0.24931E-02 rms(prec ) = 0.27478E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9303 5.0593 3.3792 2.2529 1.7025 1.7025 1.8743 1.8743 1.1244 1.1244 0.9057 0.9057 0.7459 0.7459 0.6103 0.0666 0.0984 0.4329 0.4329 0.1597 0.4217 0.3998 0.3643 0.3643 0.3011 0.2945 0.2887 0.2706 0.2595 0.2205 0.2220 0.2328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667458.50103614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.65982998 PAW double counting = 179598.95859878 -178064.48509955 entropy T*S EENTRO = -0.01443297 eigenvalues EBANDS = -26954.37172569 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.52032207 eV energy without entropy = -1141.50588910 energy(sigma->0) = -1141.51551108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- POTLOK: cpu time 0.1950: real time 0.1949 SETDIJ: cpu time 0.0882: real time 0.0882 EDDAV: cpu time 107.6068: real time 107.7304 DOS: cpu time 0.0242: real time 0.0242 CHARGE: cpu time 0.7524: real time 0.7709 MIXING: cpu time 0.0690: real time 0.0690 -------------------------------------------- LOOP: cpu time 108.7362: real time 108.8781 eigenvalue-minimisations : 5456 total energy-change (2. order) :-0.7590672E-04 (-0.1424718E-05) number of electron 1526.0004432 magnetization augmentation part 271.3595968 magnetization Broyden mixing: rms(total) = 0.16875E-02 rms(broyden)= 0.16872E-02 rms(prec ) = 0.19462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9443 5.8607 3.1666 2.2425 1.7076 1.7076 1.8695 1.8695 1.1758 1.1758 0.9229 0.9229 0.7919 0.7919 0.7366 0.5324 0.0666 0.0984 0.4323 0.4323 0.1597 0.4014 0.3657 0.3657 0.3476 0.3066 0.2906 0.2768 0.2691 0.2595 0.2205 0.2221 0.2284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667458.79983180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.65581187 PAW double counting = 179596.46916635 -178062.01038947 entropy T*S EENTRO = -0.01445578 eigenvalues EBANDS = -26954.05424266 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.52039797 eV energy without entropy = -1141.50594219 energy(sigma->0) = -1141.51557938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- POTLOK: cpu time 0.3086: real time 0.3086 SETDIJ: cpu time 0.0928: real time 0.0928 EDDAV: cpu time 105.2946: real time 105.3828 DOS: cpu time 0.0047: real time 0.0047 CHARGE: cpu time 0.6995: real time 0.7107 MIXING: cpu time 0.0441: real time 0.0441 -------------------------------------------- LOOP: cpu time 106.4449: real time 106.5442 eigenvalue-minimisations : 5176 total energy-change (2. order) :-0.3301297E-04 (-0.6894142E-06) number of electron 1526.0004432 magnetization augmentation part 271.3603442 magnetization Broyden mixing: rms(total) = 0.74736E-03 rms(broyden)= 0.74698E-03 rms(prec ) = 0.88500E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9515 6.2899 2.7037 2.7037 1.7095 1.7095 1.6632 1.6298 1.6298 1.0427 1.0427 0.9341 0.9341 0.8023 0.8023 0.5823 0.0666 0.0984 0.4836 0.4320 0.4320 0.1597 0.4001 0.3671 0.3671 0.3458 0.3034 0.2900 0.2713 0.2713 0.2593 0.2205 0.2220 0.2281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667459.08968685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.65086706 PAW double counting = 179592.20325325 -178057.76112052 entropy T*S EENTRO = -0.01442052 eigenvalues EBANDS = -26953.74286692 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.52043099 eV energy without entropy = -1141.50601046 energy(sigma->0) = -1141.51562414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- POTLOK: cpu time 0.2079: real time 0.2078 SETDIJ: cpu time 0.1044: real time 0.1044 EDDAV: cpu time 97.5727: real time 97.7011 DOS: cpu time 0.0060: real time 0.0060 CHARGE: cpu time 0.7213: real time 0.7342 MIXING: cpu time 0.0539: real time 0.0539 -------------------------------------------- LOOP: cpu time 98.6669: real time 98.8081 eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1425602E-04 (-0.3380164E-06) number of electron 1526.0004432 magnetization augmentation part 271.3609271 magnetization Broyden mixing: rms(total) = 0.63378E-03 rms(broyden)= 0.63346E-03 rms(prec ) = 0.70199E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 6.4746 2.8266 2.8266 1.7084 1.7084 1.9076 1.6774 1.6774 1.0886 1.0886 0.9296 0.9296 0.8282 0.8282 0.5946 0.0666 0.0984 0.5440 0.4337 0.4337 0.4466 0.1597 0.3940 0.3651 0.3651 0.3345 0.3033 0.2905 0.2708 0.2708 0.2593 0.2205 0.2220 0.2280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667459.27898285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.64738900 PAW double counting = 179589.25544759 -178054.82502024 entropy T*S EENTRO = -0.01443835 eigenvalues EBANDS = -26953.53838391 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.52044524 eV energy without entropy = -1141.50600689 energy(sigma->0) = -1141.51563246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- POTLOK: cpu time 0.3748: real time 0.3748 SETDIJ: cpu time 0.0799: real time 0.0799 EDDAV: cpu time 101.3071: real time 101.3982 DOS: cpu time 0.0062: real time 0.0062 CHARGE: cpu time 0.7358: real time 0.7465 MIXING: cpu time 0.0444: real time 0.0444 -------------------------------------------- LOOP: cpu time 102.5490: real time 102.6506 eigenvalue-minimisations : 4656 total energy-change (2. order) :-0.1049676E-04 (-0.1833104E-06) number of electron 1526.0004432 magnetization augmentation part 271.3610759 magnetization Broyden mixing: rms(total) = 0.49410E-03 rms(broyden)= 0.49399E-03 rms(prec ) = 0.53356E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9830 6.5744 3.4801 2.5543 2.1320 1.7082 1.7082 1.7418 1.7418 1.1321 1.1321 0.9308 0.9308 0.8667 0.8667 0.6697 0.6697 0.0666 0.0984 0.4893 0.4326 0.4326 0.1597 0.3896 0.3674 0.3674 0.3677 0.3301 0.3028 0.2904 0.2707 0.2707 0.2592 0.2205 0.2220 0.2280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667459.33701949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.64699889 PAW double counting = 179589.19740749 -178054.76857956 entropy T*S EENTRO = -0.01443275 eigenvalues EBANDS = -26953.47837384 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.52045574 eV energy without entropy = -1141.50602299 energy(sigma->0) = -1141.51564482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- POTLOK: cpu time 0.1939: real time 0.1939 SETDIJ: cpu time 0.0821: real time 0.0821 EDDAV: cpu time 95.6108: real time 95.6879 DOS: cpu time 0.0074: real time 0.0074 -------------------------------------------- LOOP: cpu time 95.8948: real time 95.9719 eigenvalue-minimisations : 4528 total energy-change (2. order) :-0.7293333E-05 (-0.1751039E-06) number of electron 1526.0004432 magnetization augmentation part 271.3610759 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 8581.08344698 Ewald energy TEWEN = 473031.76153298 -Hartree energ DENC = -667459.33294649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 7118.64784370 PAW double counting = 179590.20525009 -178055.77356988 entropy T*S EENTRO = -0.01443242 eigenvalues EBANDS = -26953.48615156 atomic energy EATOM = 203005.38856356 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1141.52046303 eV energy without entropy = -1141.50603062 energy(sigma->0) = -1141.51565223 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0818 1.0894 (the norm of the test charge is 1.0000) 1 -74.3286 2 -74.3067 3 -74.6068 4 -74.6163 5 -74.6259 6 -74.6218 7 -74.4180 8 -74.4934 9 -74.5936 10 -74.5906 11 -74.5606 12 -74.5569 13 -74.3274 14 -74.2126 15 -74.6101 16 -74.6180 17 -74.6240 18 -74.6236 19 -74.4932 20 -74.4927 21 -74.5877 22 -74.5307 23 -74.5600 24 -74.5532 25 -74.3246 26 -74.1833 27 -74.6142 28 -74.6150 29 -74.6281 30 -74.6088 31 -74.4700 32 -74.4945 33 -74.5948 34 -74.5141 35 -74.5809 36 -74.5549 37 -74.3246 38 -74.3437 39 -74.6142 40 -74.6180 41 -74.6282 42 -74.6324 43 -74.4697 44 -74.4927 45 -74.5947 46 -74.5620 47 -74.5807 48 -74.5532 49 -74.3257 50 -74.2554 51 -74.6097 52 -74.6229 53 -74.6261 54 -74.6393 55 -74.5472 56 -74.4913 57 -74.5907 58 -74.4882 59 -74.5833 60 -74.5561 61 -74.3251 62 -74.2091 63 -74.6174 64 -74.6180 65 -74.6226 66 -74.6235 67 -74.4908 68 -74.4928 69 -74.5940 70 -74.5299 71 -74.5574 72 -74.5531 73 -74.3273 74 -74.3319 75 -74.6100 76 -74.6123 77 -74.6241 78 -74.6355 79 -74.4915 80 -74.4912 81 -74.5877 82 -74.5445 83 -74.5597 84 -74.5551 85 -74.3262 86 -74.3437 87 -74.6120 88 -74.6180 89 -74.6278 90 -74.6325 91 -74.3860 92 -74.4927 93 -74.5875 94 -74.5619 95 -74.5599 96 -74.5532 97 -74.3258 98 -74.3054 99 -74.6098 100 -74.6163 101 -74.6261 102 -74.6216 103 -74.5459 104 -74.4934 105 -74.5907 106 -74.5904 107 -74.5833 108 -74.5569 109-100.4562 E-fermi : 7.1680 XC(G=0): -9.8221 alpha+bet :-13.4148 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -54.1035 2.00000 2 -54.0458 2.00000 3 -53.9845 2.00000 4 -53.9782 2.00000 5 -53.9773 2.00000 6 -53.9757 2.00000 7 -53.9755 2.00000 8 -53.9392 2.00000 9 -53.9371 2.00000 10 -53.9347 2.00000 11 -53.9343 2.00000 12 -53.9326 2.00000 13 -53.9067 2.00000 14 -53.9044 2.00000 15 -53.9041 2.00000 16 -53.9025 2.00000 17 -53.8967 2.00000 18 -53.8943 2.00000 19 -53.8917 2.00000 20 -53.8912 2.00000 21 -53.8860 2.00000 22 -53.8801 2.00000 23 -53.8774 2.00000 24 -53.8763 2.00000 25 -53.8733 2.00000 26 -53.8669 2.00000 27 -53.8646 2.00000 28 -53.8556 2.00000 29 -53.8507 2.00000 30 -53.8464 2.00000 31 -53.8449 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0.004494 -0.060667 -0.105638 3.84839 0.74022 21.62660 0.657405 0.099763 -1.643361 5.47959 2.35094 7.34670 -0.018756 -0.004088 -1.361610 3.91348 0.78483 8.91283 0.015773 -0.005045 0.040342 5.47959 2.35094 19.87559 -0.345212 -0.285380 0.713514 3.91348 0.78483 18.30948 0.035655 -0.023636 0.727942 5.47959 2.35094 10.47894 0.012562 0.006982 -0.124538 3.91348 3.91705 5.78050 0.006482 0.015308 0.992150 6.16338 4.79813 23.40654 -1.831382 1.830407 2.424053 3.91348 3.91705 15.17726 -0.004758 0.010436 0.159239 5.47959 5.48316 13.61115 -0.003967 0.003964 -0.149854 3.91348 3.91705 12.04505 0.016699 -0.000580 0.123234 5.47959 5.48316 16.74337 -0.003037 0.003114 -0.138123 3.93171 3.94104 21.56393 0.127461 -0.123760 -0.233708 5.47959 5.48316 7.34670 -0.000125 0.000005 -1.392969 3.91348 3.91705 8.91283 0.012121 0.004896 0.042141 5.47959 5.48316 19.87559 -0.494356 0.498679 0.412704 3.91348 3.91705 18.30948 0.047039 0.131084 0.571622 5.47959 5.48316 10.47894 0.015148 -0.015217 -0.136726 3.91348 7.04927 5.78050 -0.002857 0.002771 0.983762 5.55880 8.74807 22.98391 0.043949 -0.468403 1.218862 3.91348 7.04927 15.17726 0.012814 -0.012394 0.272640 5.47959 8.61538 13.61115 0.011151 0.011677 -0.148839 3.91348 7.04927 12.04505 0.001064 -0.001246 0.168471 5.47959 8.61538 16.74337 0.008364 0.016931 -0.237419 4.01839 6.94271 22.01661 -0.355312 0.355290 -1.748194 5.47959 8.61538 7.34670 -0.000832 -0.008260 -1.408363 3.91348 7.04927 8.91283 -0.008055 0.008143 -0.012647 5.47959 8.61538 19.87559 -0.355957 -0.379476 0.619019 3.91348 7.04927 18.30948 0.059008 -0.058518 0.911283 5.47959 8.61538 10.47894 0.013363 0.017921 -0.149842 7.04570 0.78483 5.78050 0.006434 -0.007785 0.983168 8.53376 2.42999 22.93573 0.029477 -0.022045 0.230880 7.04570 0.78483 15.17726 -0.003588 -0.008438 0.229409 8.61181 2.35094 13.61115 0.015692 -0.015727 -0.209005 7.04570 0.78483 12.04505 0.001007 0.007473 0.144844 8.61181 2.35094 16.74337 -0.003320 0.003498 -0.267636 7.00724 0.73843 21.57877 0.816443 1.223650 -0.774703 8.61181 2.35094 7.34670 -0.008996 0.008786 -1.390157 7.04570 0.78483 8.91283 0.006620 0.011669 0.027860 8.61181 2.35094 19.87559 0.161696 -0.161350 0.373099 7.04570 0.78483 18.30948 0.041971 0.059059 0.648564 8.61181 2.35094 10.47894 -0.007987 0.007963 -0.115062 7.04570 3.91705 5.78050 0.014731 -0.014418 0.971905 8.66537 5.65704 23.15852 -0.116562 0.097619 -0.426093 7.04570 3.91705 15.17726 0.001839 -0.001977 0.185496 8.61181 5.48316 13.61115 -0.005232 0.005455 -0.162248 7.04570 3.91705 12.04505 0.000079 0.000103 0.119953 8.61181 5.48316 16.74337 0.060362 -0.005027 -0.105129 6.99264 3.97099 21.53041 1.873042 -1.887814 -2.946568 8.61181 5.48316 7.34670 0.004140 0.018709 -1.361832 7.04570 3.91705 8.91283 -0.003922 0.004067 0.016220 8.61181 5.48316 19.87559 0.287222 0.347069 0.709018 7.04570 3.91705 18.30948 0.035099 -0.035420 0.443374 8.61181 5.48316 10.47894 -0.006915 -0.012802 -0.124645 7.04570 7.04927 5.78050 -0.015075 -0.006368 0.992400 8.55497 8.41127 23.01118 -0.072209 -0.045165 0.188802 7.04570 7.04927 15.17726 -0.010876 0.004869 0.159383 8.61181 8.61538 13.61115 -0.001615 0.007297 -0.137749 7.04570 7.04927 12.04505 0.000825 -0.017063 0.123484 8.61181 8.61538 16.74337 -0.016934 0.050802 -0.085032 7.02370 7.03067 21.56543 0.095259 -0.133397 -0.259623 8.61181 8.61538 7.34670 0.012933 0.000957 -1.370365 7.04570 7.04927 8.91283 -0.004981 -0.012152 0.042223 8.61181 8.61538 19.87559 0.079625 -0.127452 0.622096 7.04570 7.04927 18.30948 -0.131505 -0.046955 0.574564 8.61181 8.61538 10.47894 -0.002874 0.016793 -0.120390 4.57296 6.38157 26.22478 0.230936 -0.238752 -1.884553 ----------------------------------------------------------------------------------- total drift: -0.016158 0.009264 0.552399 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1141.5204630322 eV energy without entropy= -1141.5060306172 energy(sigma->0) = -1141.51565223 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.4872: real time 0.4871 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 6168.9148: real time 6172.5367 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 2.143 5.871 3.406 11.420 2 2.164 5.898 3.451 11.513 3 2.174 5.996 3.358 11.528 4 2.174 5.997 3.355 11.526 5 2.174 5.997 3.352 11.523 6 2.174 5.997 3.353 11.524 7 2.172 5.978 3.383 11.533 8 2.173 5.987 3.348 11.509 9 2.172 5.992 3.360 11.524 10 2.163 5.979 3.331 11.473 11 2.173 5.993 3.356 11.522 12 2.173 5.996 3.362 11.530 13 2.143 5.871 3.406 11.420 14 2.168 5.896 3.487 11.551 15 2.174 5.997 3.357 11.528 16 2.174 5.997 3.355 11.526 17 2.174 5.998 3.351 11.523 18 2.174 5.996 3.354 11.524 19 2.175 5.977 3.369 11.522 20 2.173 5.987 3.348 11.509 21 2.172 5.992 3.360 11.525 22 2.160 5.973 3.330 11.463 23 2.173 5.994 3.356 11.523 24 2.173 5.996 3.363 11.531 25 2.143 5.871 3.406 11.420 26 2.176 5.903 3.542 11.621 27 2.174 5.996 3.358 11.528 28 2.174 5.996 3.357 11.527 29 2.174 5.998 3.350 11.522 30 2.174 5.997 3.354 11.525 31 2.184 5.985 3.408 11.577 32 2.173 5.987 3.349 11.509 33 2.172 5.992 3.360 11.524 34 2.159 5.975 3.333 11.468 35 2.172 5.992 3.357 11.521 36 2.173 5.995 3.363 11.531 37 2.143 5.871 3.406 11.420 38 2.158 5.899 3.414 11.470 39 2.174 5.996 3.358 11.528 40 2.174 5.997 3.355 11.526 41 2.174 5.998 3.350 11.522 42 2.174 5.997 3.353 11.524 43 2.184 5.985 3.408 11.577 44 2.173 5.987 3.348 11.508 45 2.172 5.992 3.360 11.524 46 2.162 5.975 3.339 11.477 47 2.172 5.992 3.357 11.521 48 2.173 5.996 3.362 11.530 49 2.143 5.871 3.406 11.420 50 2.151 5.880 3.537 11.568 51 2.174 5.996 3.359 11.529 52 2.174 5.997 3.354 11.525 53 2.174 5.998 3.351 11.523 54 2.173 5.995 3.356 11.524 55 2.170 5.980 3.342 11.493 56 2.173 5.987 3.349 11.509 57 2.172 5.992 3.360 11.525 58 2.164 5.972 3.353 11.489 59 2.172 5.993 3.355 11.521 60 2.173 5.996 3.362 11.530 61 2.142 5.871 3.406 11.420 62 2.169 5.896 3.489 11.553 63 2.173 5.997 3.358 11.527 64 2.174 5.997 3.355 11.526 65 2.174 5.998 3.351 11.523 66 2.174 5.996 3.354 11.524 67 2.141 5.939 3.324 11.403 68 2.173 5.987 3.348 11.509 69 2.172 5.993 3.360 11.524 70 2.160 5.973 3.330 11.463 71 2.173 5.988 3.359 11.520 72 2.173 5.996 3.363 11.531 73 2.143 5.871 3.406 11.420 74 2.152 5.879 3.417 11.448 75 2.174 5.997 3.357 11.528 76 2.174 5.997 3.356 11.526 77 2.174 5.998 3.351 11.523 78 2.174 5.995 3.353 11.523 79 2.175 5.977 3.370 11.523 80 2.173 5.987 3.349 11.509 81 2.172 5.992 3.360 11.525 82 2.160 5.975 3.327 11.462 83 2.173 5.994 3.356 11.523 84 2.173 5.996 3.361 11.530 85 2.143 5.871 3.406 11.420 86 2.158 5.899 3.413 11.470 87 2.174 5.996 3.358 11.528 88 2.174 5.997 3.355 11.526 89 2.174 5.998 3.350 11.522 90 2.174 5.997 3.353 11.524 91 2.184 5.996 3.479 11.659 92 2.173 5.987 3.348 11.508 93 2.172 5.992 3.360 11.525 94 2.162 5.976 3.340 11.478 95 2.174 5.995 3.354 11.523 96 2.173 5.996 3.362 11.530 97 2.143 5.871 3.406 11.420 98 2.164 5.898 3.452 11.514 99 2.174 5.996 3.359 11.529 100 2.174 5.997 3.355 11.526 101 2.174 5.998 3.351 11.523 102 2.174 5.997 3.353 11.524 103 2.170 5.980 3.343 11.494 104 2.173 5.987 3.348 11.509 105 2.172 5.992 3.361 11.525 106 2.163 5.979 3.331 11.473 107 2.172 5.993 3.355 11.521 108 2.173 5.996 3.362 11.530 109 1.192 0.586 9.855 11.633 -------------------------------------------------- tot 235.43 645.65 373.75 1254.82 total amount of memory used by VASP MPI-rank0 436028. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 22875. 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): 6340.211 User time (sec): 5492.164 System time (sec): 848.047 Elapsed time (sec): 6363.459 Maximum memory used (kb): 907068. Average memory used (kb): 0. Minor page faults: 878867 Major page faults: 0 Voluntary context switches: 79134