Stage_1/0.005_+e4 OUTCAR.out output for 744: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3)
Status: finishedvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 19:38:03 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3) PREC = Normal ENCUT = 400.000 IBRION = 2 NSW = 100 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.75 0.73 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: MT amorphous(poly(oxydiphenylene_pyromel 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 0.935 0.445 0.881- 122 1.22 111 1.39 2 1.49 2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.49 3 0.029 0.591 0.882- 5 1.39 2 1.40 4 1.50 4 0.948 0.600 0.806- 123 1.22 111 1.39 3 1.50 5 0.097 0.661 0.915- 146 1.09 6 1.39 3 1.39 6 0.157 0.630 0.993- 5 1.39 7 1.40 10 1.48 7 0.152 0.535 0.034- 8 1.39 6 1.40 9 1.49 8 0.084 0.464 0.001- 147 1.09 2 1.39 7 1.39 9 0.215 0.532 0.124- 124 1.22 112 1.42 7 1.49 10 0.224 0.692 0.055- 125 1.22 112 1.42 6 1.48 11 0.272 0.673 0.231- 12 1.39 16 1.40 112 1.42 12 0.341 0.749 0.241- 148 1.09 11 1.39 13 1.40 13 0.347 0.802 0.330- 149 1.09 14 1.39 12 1.40 14 0.284 0.777 0.408- 121 1.38 13 1.39 15 1.40 15 0.215 0.700 0.398- 150 1.09 16 1.39 14 1.40 16 0.209 0.648 0.310- 151 1.09 15 1.39 11 1.40 17 0.331 0.911 0.521- 121 1.39 22 1.39 18 1.39 18 0.435 0.918 0.523- 152 1.09 17 1.39 19 1.40 19 0.478 0.002 0.566- 153 1.09 18 1.40 20 1.40 20 0.418 0.077 0.605- 19 1.40 21 1.40 113 1.42 21 0.314 0.070 0.599- 154 1.09 22 1.39 20 1.40 22 0.272 0.987 0.557- 155 1.09 21 1.39 17 1.39 23 0.533 0.153 0.731- 127 1.22 113 1.42 24 1.49 24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.49 25 0.471 0.315 0.728- 27 1.39 24 1.40 26 1.48 26 0.420 0.256 0.651- 128 1.22 113 1.41 25 1.48 27 0.455 0.414 0.754- 156 1.09 28 1.39 25 1.39 28 0.520 0.450 0.826- 27 1.39 29 1.40 32 1.49 29 0.593 0.390 0.869- 30 1.39 28 1.40 31 1.48 30 0.606 0.290 0.846- 157 1.09 29 1.39 24 1.39 31 0.656 0.453 0.933- 129 1.22 114 1.42 29 1.48 32 0.534 0.553 0.862- 130 1.22 114 1.42 28 1.49 33 0.688 0.636 0.932- 34 1.40 38 1.40 114 1.43 34 0.762 0.631 0.004- 158 1.08 35 1.39 33 1.40 35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.39 36 0.833 0.782 0.939- 35 1.39 37 1.39 126 1.40 37 0.756 0.790 0.870- 160 1.09 38 1.39 36 1.39 38 0.684 0.716 0.866- 161 1.09 37 1.39 33 1.40 39 0.934 0.889 0.032- 126 1.39 44 1.40 40 1.40 40 0.033 0.899 0.059- 162 1.09 39 1.40 41 1.40 41 0.057 0.928 0.156- 163 1.09 42 1.40 40 1.40 42 0.981 0.950 0.222- 41 1.40 43 1.40 115 1.43 43 0.881 0.948 0.191- 164 1.09 44 1.38 42 1.40 44 0.858 0.917 0.096- 165 1.09 43 1.38 39 1.40 45 0.932 0.914 0.393- 132 1.22 115 1.40 46 1.47 46 0.936 0.967 0.488- 52 1.39 47 1.40 45 1.47 47 0.014 0.036 0.483- 49 1.40 46 1.40 48 1.51 48 0.050 0.040 0.377- 133 1.22 115 1.43 47 1.51 49 0.045 0.087 0.567- 166 1.09 47 1.40 50 1.40 50 0.989 0.072 0.652- 51 1.39 49 1.40 54 1.52 51 0.902 0.015 0.651- 50 1.39 52 1.39 53 1.47 52 0.875 0.957 0.570- 167 1.09 46 1.39 51 1.39 53 0.851 0.023 0.747- 134 1.23 116 1.40 51 1.47 54 0.004 0.111 0.757- 136 1.43 116 1.49 50 1.52 84 1.58 55 0.885 0.109 0.907- 56 1.41 60 1.41 116 1.43 56 0.785 0.110 0.937- 168 1.09 57 1.40 55 1.41 57 0.758 0.143 0.031- 169 1.09 56 1.40 58 1.40 58 0.830 0.178 0.097- 131 1.39 59 1.40 57 1.40 59 0.930 0.175 0.069- 170 1.09 60 1.39 58 1.40 60 0.958 0.141 0.976- 171 1.09 59 1.39 55 1.41 61 0.727 0.251 0.227- 131 1.38 62 1.40 66 1.40 62 0.656 0.299 0.168- 172 1.09 61 1.40 63 1.40 63 0.577 0.350 0.212- 173 1.09 64 1.39 62 1.40 64 0.567 0.353 0.315- 63 1.39 65 1.40 117 1.44 65 0.638 0.304 0.374- 174 1.09 66 1.39 64 1.40 66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.40 67 0.402 0.399 0.401- 137 1.21 117 1.43 68 1.51 68 0.381 0.484 0.472- 74 1.40 69 1.40 67 1.51 69 0.464 0.547 0.471- 71 1.40 68 1.40 70 1.48 70 0.534 0.511 0.395- 138 1.22 117 1.40 69 1.48 71 0.475 0.627 0.535- 176 1.09 72 1.39 69 1.40 72 0.395 0.643 0.599- 71 1.39 73 1.40 76 1.49 73 0.309 0.585 0.596- 72 1.40 74 1.40 75 1.49 74 0.300 0.503 0.533- 177 1.09 68 1.40 73 1.40 75 0.235 0.631 0.664- 139 1.23 118 1.42 73 1.49 76 0.381 0.724 0.672- 140 1.22 118 1.43 72 1.49 77 0.227 0.801 0.744- 78 1.40 82 1.41 118 1.43 78 0.126 0.812 0.723- 178 1.09 79 1.39 77 1.40 79 0.076 0.899 0.750- 179 1.08 78 1.39 80 1.40 80 0.129 0.979 0.790- 81 1.40 136 1.40 79 1.40 81 0.227 0.965 0.818- 180 1.09 82 1.40 80 1.40 82 0.276 0.876 0.797- 181 1.09 81 1.40 77 1.41 83 0.111 0.271 0.747- 135 1.24 88 1.45 84 1.52 84 0.007 0.228 0.758- 182 1.11 85 1.50 83 1.52 54 1.58 85 0.933 0.267 0.684- 183 1.09 86 1.35 84 1.50 86 0.963 0.320 0.604- 85 1.35 119 1.42 87 1.45 87 0.067 0.336 0.584- 184 1.09 88 1.35 86 1.45 88 0.138 0.311 0.650- 185 1.09 87 1.35 83 1.45 89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.46 90 0.807 0.519 0.521- 96 1.39 91 1.40 89 1.46 91 0.855 0.498 0.431- 93 1.39 90 1.40 92 1.48 92 0.913 0.406 0.445- 143 1.22 119 1.43 91 1.48 93 0.846 0.560 0.348- 186 1.09 91 1.39 94 1.39 94 0.789 0.645 0.364- 93 1.39 95 1.40 98 1.48 95 0.751 0.669 0.457- 96 1.38 94 1.40 97 1.47 96 0.756 0.607 0.539- 187 1.09 95 1.38 90 1.39 97 0.693 0.762 0.448- 144 1.23 120 1.40 95 1.47 98 0.750 0.718 0.291- 145 1.22 120 1.42 94 1.48 99 0.640 0.868 0.308- 100 1.40 104 1.40 120 1.41 100 0.581 0.860 0.223- 188 1.09 101 1.39 99 1.40 101 0.522 0.939 0.192- 189 1.09 100 1.39 102 1.41 102 0.522 0.027 0.248- 141 1.37 103 1.40 101 1.41 103 0.584 0.037 0.330- 190 1.09 104 1.38 102 1.40 104 0.643 0.958 0.360- 191 1.09 103 1.38 99 1.40 105 0.414 0.128 0.144- 141 1.38 106 1.40 110 1.40 106 0.326 0.182 0.152- 192 1.09 107 1.39 105 1.40 107 0.279 0.213 0.066- 193 1.09 106 1.39 108 1.40 108 0.318 0.189 0.972- 197 1.09 109 1.40 107 1.40 109 0.406 0.135 0.966- 194 1.09 110 1.39 108 1.40 110 0.455 0.105 0.052- 195 1.09 109 1.39 105 1.40 111 0.895 0.511 0.813- 196 1.03 1 1.39 4 1.39 112 0.252 0.630 0.136- 10 1.42 9 1.42 11 1.42 113 0.459 0.160 0.656- 26 1.41 23 1.42 20 1.42 114 0.624 0.552 0.918- 32 1.42 31 1.42 33 1.43 115 0.994 0.966 0.326- 45 1.40 48 1.43 42 1.43 116 0.912 0.078 0.809- 53 1.40 55 1.43 54 1.49 117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.44 118 0.280 0.718 0.704- 75 1.42 76 1.43 77 1.43 119 0.894 0.374 0.545- 89 1.41 86 1.42 92 1.43 120 0.691 0.785 0.346- 97 1.40 99 1.41 98 1.42 121 0.281 0.824 0.499- 14 1.38 17 1.39 122 0.904 0.362 0.899- 1 1.22 123 0.930 0.667 0.748- 4 1.22 124 0.230 0.463 0.181- 9 1.22 125 0.247 0.779 0.045- 10 1.22 126 0.910 0.852 0.938- 39 1.39 36 1.40 127 0.576 0.078 0.756- 23 1.22 128 0.356 0.284 0.592- 26 1.22 129 0.725 0.426 0.986- 31 1.22 130 0.481 0.625 0.846- 32 1.22 131 0.812 0.206 0.194- 61 1.38 58 1.39 132 0.887 0.838 0.375- 45 1.22 133 0.112 0.094 0.340- 48 1.22 134 0.768 0.988 0.765- 53 1.23 135 0.167 0.276 0.819- 83 1.24 136 0.092 0.075 0.805- 80 1.40 54 1.43 137 0.350 0.329 0.380- 67 1.21 138 0.607 0.553 0.362- 70 1.22 139 0.151 0.601 0.679- 75 1.23 140 0.441 0.787 0.697- 76 1.22 141 0.460 0.107 0.234- 102 1.37 105 1.38 142 0.781 0.421 0.669- 89 1.23 143 0.969 0.364 0.387- 92 1.22 144 0.652 0.808 0.515- 97 1.23 145 0.760 0.719 0.202- 98 1.22 146 0.100 0.736 0.885- 5 1.09 147 0.077 0.391 0.035- 8 1.09 148 0.388 0.769 0.179- 12 1.09 149 0.400 0.863 0.337- 13 1.09 150 0.165 0.684 0.460- 15 1.09 151 0.154 0.589 0.301- 16 1.09 152 0.482 0.859 0.497- 18 1.09 153 0.558 0.007 0.572- 19 1.09 154 0.268 0.128 0.631- 21 1.09 155 0.192 0.976 0.556- 22 1.09 156 0.399 0.460 0.719- 27 1.09 157 0.664 0.245 0.880- 30 1.09 158 0.764 0.571 0.058- 34 1.08 159 0.893 0.700 0.063- 35 1.09 160 0.753 0.853 0.820- 37 1.09 161 0.624 0.723 0.812- 38 1.09 162 0.093 0.879 0.008- 40 1.09 163 0.134 0.931 0.180- 41 1.09 164 0.822 0.970 0.241- 43 1.09 165 0.781 0.911 0.073- 44 1.09 166 0.110 0.136 0.565- 49 1.09 167 0.811 0.907 0.572- 52 1.09 168 0.728 0.083 0.886- 56 1.09 169 0.680 0.140 0.053- 57 1.09 170 0.986 0.199 0.122- 59 1.09 171 0.036 0.138 0.957- 60 1.09 172 0.666 0.302 0.088- 62 1.09 173 0.524 0.389 0.165- 63 1.09 174 0.631 0.307 0.455- 65 1.09 175 0.772 0.215 0.377- 66 1.09 176 0.539 0.676 0.536- 71 1.09 177 0.234 0.457 0.532- 74 1.09 178 0.083 0.753 0.689- 78 1.09 179 0.997 0.901 0.738- 79 1.08 180 0.267 0.024 0.857- 81 1.09 181 0.353 0.867 0.819- 82 1.09 182 0.982 0.250 0.833- 84 1.11 183 0.854 0.254 0.699- 85 1.09 184 0.088 0.372 0.514- 87 1.09 185 0.216 0.327 0.637- 88 1.09 186 0.878 0.541 0.276- 93 1.09 187 0.723 0.625 0.610- 96 1.09 188 0.579 0.790 0.182- 100 1.09 189 0.473 0.931 0.128- 101 1.09 190 0.583 0.106 0.372- 103 1.09 191 0.690 0.965 0.425- 104 1.09 192 0.297 0.201 0.226- 106 1.09 193 0.210 0.256 0.071- 107 1.09 194 0.437 0.114 0.895- 109 1.09 195 0.525 0.064 0.046- 110 1.09 196 0.837 0.492 0.768- 111 1.03 197 0.279 0.214 0.906- 108 1.09 LATTYP: Found a base centered orthorhombic cell. ALAT = 19.0028758280 B/A-ratio = 1.0050125316 C/A-ratio = 0.7088789787 Lattice vectors: A1 = ( 0.0000000000, -0.0336768500, -13.4707392100) A2 = ( 0.0000000000, 13.4707392100, 0.0336768500) A3 = ( 13.4707392100, 0.0000000000, 0.0000000000) 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 base centered orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 base centered orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic 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 : 2444.3960 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589 0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440 length of vectors 13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672 position of ions in fractional coordinates (direct lattice) 0.935426460 0.444795140 0.880960490 0.022036870 0.496575890 0.925340940 0.028542860 0.591183580 0.882433970 0.948328450 0.599819850 0.805937660 0.097069380 0.661163530 0.914935660 0.157325370 0.630232680 0.992739680 0.151845360 0.534906930 0.034217540 0.084451040 0.464255390 0.000978570 0.215108740 0.532448060 0.124475840 0.223812880 0.691737430 0.055218590 0.271685970 0.673033510 0.230871560 0.340969930 0.749103620 0.241371820 0.347233470 0.801948250 0.330284710 0.283817050 0.777092650 0.408136830 0.214897440 0.699871260 0.398212490 0.208834750 0.647897320 0.309917220 0.331490950 0.910864640 0.520869890 0.434536350 0.918442680 0.523156840 0.477730300 0.002320700 0.565666040 0.417599170 0.077117060 0.604737870 0.314204110 0.070052990 0.599137800 0.271551920 0.986757350 0.556918650 0.533121080 0.153082990 0.730598330 0.541851940 0.254727540 0.773099330 0.470511740 0.315118370 0.727933620 0.419636200 0.256014000 0.650693990 0.455252220 0.413861080 0.754217210 0.520143370 0.449693480 0.825895670 0.592962030 0.389860920 0.869206250 0.605661530 0.290092370 0.846109620 0.656305150 0.453229350 0.932602040 0.534420060 0.553069180 0.861918790 0.687520410 0.635695720 0.932002740 0.762112120 0.631264910 0.004184600 0.835648790 0.703459810 0.006317950 0.833323840 0.781765930 0.938857450 0.756356930 0.789559010 0.870066680 0.683557630 0.716431050 0.866186570 0.933937150 0.888808300 0.031519630 0.033375140 0.898642470 0.059351840 0.057020940 0.928143340 0.156172610 0.980513640 0.950305520 0.222417110 0.881464760 0.948422180 0.190530810 0.857782740 0.916651540 0.096085380 0.932201430 0.914439720 0.392747500 0.936152090 0.967462640 0.487786810 0.014336000 0.035820470 0.482939480 0.050096570 0.039765550 0.377137250 0.045452160 0.087109250 0.567119580 0.988501910 0.071776040 0.652470790 0.902156980 0.015011310 0.650673530 0.875011130 0.956927880 0.569834230 0.850639500 0.022802360 0.746822100 0.003510000 0.110848800 0.757432520 0.885209120 0.109437590 0.906994820 0.785034370 0.110389420 0.936549010 0.757991490 0.143339370 0.030832660 0.830145720 0.177816650 0.096703120 0.929972490 0.175442980 0.068831550 0.957610730 0.140618670 0.975568750 0.726628660 0.251280160 0.227429310 0.656273040 0.299112900 0.167857490 0.577054570 0.349685460 0.211799250 0.567448910 0.352800280 0.314738240 0.637535150 0.303747830 0.374061260 0.716296740 0.252893790 0.331048310 0.401591180 0.399244680 0.401313690 0.381199510 0.483938740 0.471708690 0.463583390 0.547298180 0.470987030 0.533557470 0.511040730 0.394574650 0.474534670 0.627435680 0.535406640 0.395167570 0.642854790 0.599234970 0.309495970 0.584580320 0.596334200 0.300118950 0.502699170 0.533400870 0.235112990 0.630962330 0.663842460 0.380515290 0.724459790 0.671656510 0.227372240 0.800995040 0.743619090 0.126127000 0.812432800 0.723466420 0.076437970 0.899223730 0.749562870 0.128666130 0.979394810 0.789663980 0.227396570 0.964801400 0.818404180 0.276219410 0.875951970 0.797374260 0.110743330 0.270685840 0.746540900 0.006848910 0.227747360 0.757740310 0.932943180 0.266816050 0.684360540 0.962543830 0.319792250 0.604314120 0.067145250 0.336461030 0.583786000 0.138067220 0.310945680 0.650132350 0.822348440 0.435887880 0.588615100 0.806982130 0.519445200 0.520653700 0.854909440 0.498235380 0.430677610 0.913401180 0.405890930 0.444636400 0.845707560 0.559531320 0.347925080 0.789406910 0.644653360 0.363890510 0.750590570 0.669320160 0.456816900 0.756338740 0.607261510 0.538592610 0.692991430 0.761977060 0.447551200 0.749844410 0.717647930 0.291225950 0.639647880 0.868236890 0.307784470 0.580671790 0.859886300 0.222766680 0.521643110 0.939345970 0.192277480 0.521867490 0.027413900 0.247821150 0.584202880 0.036775300 0.330375030 0.643165780 0.958099600 0.360015030 0.414425320 0.128402490 0.144293630 0.326175740 0.182404700 0.152097330 0.278570280 0.212933160 0.065570710 0.317623900 0.189304730 0.972349680 0.405563970 0.134969420 0.966376350 0.455426110 0.105013980 0.051990130 0.895383400 0.511091910 0.812960570 0.252251870 0.630319570 0.136282530 0.459248280 0.159535150 0.655722400 0.623753030 0.552495530 0.917665810 0.993923450 0.966204920 0.326245590 0.911808160 0.078195710 0.809400920 0.498858600 0.418067770 0.363492960 0.279716910 0.717623140 0.703840910 0.894298140 0.373909040 0.544583290 0.691179660 0.785234870 0.346394050 0.280895110 0.823681900 0.498724040 0.903856320 0.361523930 0.899213650 0.930229890 0.667135860 0.747768070 0.230064100 0.463255750 0.181150670 0.246684830 0.778826880 0.044915340 0.909766460 0.851875570 0.938355940 0.576435440 0.077755880 0.755840240 0.356082620 0.283958350 0.592120360 0.724528030 0.426394910 0.985842800 0.481414460 0.625021150 0.846397230 0.811824810 0.205604990 0.194177230 0.886928000 0.837737030 0.374858130 0.111566840 0.094479960 0.339787860 0.768334860 0.988341980 0.765453690 0.167303870 0.276142410 0.818582190 0.091566990 0.075127890 0.804754270 0.349691070 0.328786900 0.379966300 0.607390240 0.552513920 0.361787880 0.150540700 0.601268700 0.679498110 0.440902760 0.786730420 0.696960290 0.460335110 0.106959590 0.233621940 0.781218920 0.420577610 0.668682600 0.969249210 0.364177920 0.387004470 0.651719120 0.807844540 0.514726350 0.760326950 0.719033330 0.201564200 0.100198120 0.735980160 0.884711290 0.077361050 0.391016900 0.034632100 0.388166380 0.769238430 0.179012880 0.399735750 0.862967100 0.337351400 0.164562970 0.683717240 0.459501430 0.153899070 0.589151130 0.301317750 0.482300720 0.858624000 0.497452090 0.558189460 0.006542720 0.572069430 0.267888700 0.128127370 0.630739600 0.191575650 0.976131640 0.556387250 0.398608730 0.459749790 0.719272960 0.663502030 0.244950290 0.880256660 0.763802180 0.571151240 0.057726400 0.893239600 0.700128360 0.062958620 0.753049690 0.852623370 0.819690590 0.623907990 0.723104980 0.811996790 0.092547830 0.879436420 0.007624790 0.134382850 0.930625780 0.179849120 0.822258040 0.970069250 0.241233740 0.780609860 0.911442280 0.072558010 0.109553160 0.136289380 0.564820430 0.810952380 0.907335760 0.572150930 0.728127050 0.082784630 0.886285790 0.680237480 0.140436120 0.052855400 0.986289760 0.199109020 0.121996670 0.036113280 0.137858710 0.956585530 0.665992690 0.301958100 0.087833480 0.523818380 0.389416170 0.165449260 0.630889070 0.307303990 0.454807200 0.771884250 0.215431780 0.376513710 0.539407070 0.675759580 0.536016010 0.233698930 0.456811990 0.532070360 0.083457010 0.752968770 0.689494000 0.997065350 0.900882520 0.737673220 0.266624260 0.024349220 0.856680240 0.353409830 0.867175770 0.819042520 0.982073180 0.249930000 0.832661710 0.854476090 0.254399060 0.699423210 0.087517010 0.371953690 0.513942920 0.216214720 0.326991120 0.636903460 0.878043410 0.541056160 0.276070660 0.722834710 0.625468730 0.609963470 0.579165000 0.790215960 0.181687480 0.472976030 0.930832920 0.128280920 0.583092930 0.106244420 0.371513230 0.689997870 0.965137500 0.425440940 0.297294360 0.200712320 0.225500240 0.210241730 0.256036790 0.071272400 0.436647100 0.114410140 0.894527590 0.524948360 0.064130360 0.046266290 0.837135350 0.492384710 0.767742270 0.279173730 0.213553560 0.905582140 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 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 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Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.074234976 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.074235440 -0.000185589 0.000000000 1.000000000 0.000000000 0.000000000 -0.000185589 0.074235440 0.000000000 0.000000000 1.000000000 Length of vectors 0.074234976 0.074235672 0.074235672 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 445 number of dos NEDOS = 301 number of ions NIONS = 197 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 343000 max r-space proj IRMAX = 2682 max aug-charges IRDMAX= 2020 dimension x,y,z NGX = 70 NGY = 70 NGZ = 70 dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140 support grid NGXF= 140 NGYF= 140 NGZF= 140 ions per type = 110 10 25 52 NGX,Y,Z is equivalent to a cutoff of 8.64, 8.64, 8.64 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.28, 17.28, 17.28 a.u. SYSTEM = MT amorphous(poly(oxydiphenylene_pyromel POSCAR = MT amorphous(poly(oxydiphenylene_pyromel 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 Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 21.97 21.97 21.97*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 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 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 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= -0.415E-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 = 12.01 14.00 16.00 1.00 Ionic Valenz ZVAL = 4.00 5.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.75 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 692.0000 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 = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.41 83.73 Fermi-wavevector in a.u.,A,eV,Ry = 1.074945 2.031352 15.721631 1.155507 Thomas-Fermi vector in A = 2.210788 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 -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions 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 99 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 : 400.00 volume of cell : 2444.40 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.033676850 0.000000000 0.074235440 -0.000185589 0.000000000 0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440 length of vectors 13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.93542646 0.44479514 0.88096049 0.02203687 0.49657589 0.92534094 0.02854286 0.59118358 0.88243397 0.94832845 0.59981985 0.80593766 0.09706938 0.66116353 0.91493566 0.15732537 0.63023268 0.99273968 0.15184536 0.53490693 0.03421754 0.08445104 0.46425539 0.00097857 0.21510874 0.53244806 0.12447584 0.22381288 0.69173743 0.05521859 0.27168597 0.67303351 0.23087156 0.34096993 0.74910362 0.24137182 0.34723347 0.80194825 0.33028471 0.28381705 0.77709265 0.40813683 0.21489744 0.69987126 0.39821249 0.20883475 0.64789732 0.30991722 0.33149095 0.91086464 0.52086989 0.43453635 0.91844268 0.52315684 0.47773030 0.00232070 0.56566604 0.41759917 0.07711706 0.60473787 0.31420411 0.07005299 0.59913780 0.27155192 0.98675735 0.55691865 0.53312108 0.15308299 0.73059833 0.54185194 0.25472754 0.77309933 0.47051174 0.31511837 0.72793362 0.41963620 0.25601400 0.65069399 0.45525222 0.41386108 0.75421721 0.52014337 0.44969348 0.82589567 0.59296203 0.38986092 0.86920625 0.60566153 0.29009237 0.84610962 0.65630515 0.45322935 0.93260204 0.53442006 0.55306918 0.86191879 0.68752041 0.63569572 0.93200274 0.76211212 0.63126491 0.00418460 0.83564879 0.70345981 0.00631795 0.83332384 0.78176593 0.93885745 0.75635693 0.78955901 0.87006668 0.68355763 0.71643105 0.86618657 0.93393715 0.88880830 0.03151963 0.03337514 0.89864247 0.05935184 0.05702094 0.92814334 0.15617261 0.98051364 0.95030552 0.22241711 0.88146476 0.94842218 0.19053081 0.85778274 0.91665154 0.09608538 0.93220143 0.91443972 0.39274750 0.93615209 0.96746264 0.48778681 0.01433600 0.03582047 0.48293948 0.05009657 0.03976555 0.37713725 0.04545216 0.08710925 0.56711958 0.98850191 0.07177604 0.65247079 0.90215698 0.01501131 0.65067353 0.87501113 0.95692788 0.56983423 0.85063950 0.02280236 0.74682210 0.00351000 0.11084880 0.75743252 0.88520912 0.10943759 0.90699482 0.78503437 0.11038942 0.93654901 0.75799149 0.14333937 0.03083266 0.83014572 0.17781665 0.09670312 0.92997249 0.17544298 0.06883155 0.95761073 0.14061867 0.97556875 0.72662866 0.25128016 0.22742931 0.65627304 0.29911290 0.16785749 0.57705457 0.34968546 0.21179925 0.56744891 0.35280028 0.31473824 0.63753515 0.30374783 0.37406126 0.71629674 0.25289379 0.33104831 0.40159118 0.39924468 0.40131369 0.38119951 0.48393874 0.47170869 0.46358339 0.54729818 0.47098703 0.53355747 0.51104073 0.39457465 0.47453467 0.62743568 0.53540664 0.39516757 0.64285479 0.59923497 0.30949597 0.58458032 0.59633420 0.30011895 0.50269917 0.53340087 0.23511299 0.63096233 0.66384246 0.38051529 0.72445979 0.67165651 0.22737224 0.80099504 0.74361909 0.12612700 0.81243280 0.72346642 0.07643797 0.89922373 0.74956287 0.12866613 0.97939481 0.78966398 0.22739657 0.96480140 0.81840418 0.27621941 0.87595197 0.79737426 0.11074333 0.27068584 0.74654090 0.00684891 0.22774736 0.75774031 0.93294318 0.26681605 0.68436054 0.96254383 0.31979225 0.60431412 0.06714525 0.33646103 0.58378600 0.13806722 0.31094568 0.65013235 0.82234844 0.43588788 0.58861510 0.80698213 0.51944520 0.52065370 0.85490944 0.49823538 0.43067761 0.91340118 0.40589093 0.44463640 0.84570756 0.55953132 0.34792508 0.78940691 0.64465336 0.36389051 0.75059057 0.66932016 0.45681690 0.75633874 0.60726151 0.53859261 0.69299143 0.76197706 0.44755120 0.74984441 0.71764793 0.29122595 0.63964788 0.86823689 0.30778447 0.58067179 0.85988630 0.22276668 0.52164311 0.93934597 0.19227748 0.52186749 0.02741390 0.24782115 0.58420288 0.03677530 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0.89452759 0.52494836 0.06413036 0.04626629 0.83713535 0.49238471 0.76774227 0.27917373 0.21355356 0.90558214 position of ions in cartesian coordinates (Angst): 12.60088589 6.02138731 11.88216831 0.29685293 6.72040688 12.48174959 0.38449342 7.99339743 11.90694708 12.77468524 8.10715821 10.87677608 1.30759630 8.93717364 12.34712557 2.11928903 8.52313242 13.39416158 2.04546924 7.20674409 0.47894954 1.13761794 6.25389624 0.02881672 2.89767374 7.17666091 1.69471275 3.01492494 9.32007411 0.76713076 3.65981085 9.07403392 3.13267622 4.59311701 10.09910815 3.27668429 4.67749152 10.81395868 4.47618628 3.82322546 10.48175719 5.52407483 2.89482737 9.44119377 5.38778606 2.81315846 8.73809287 4.19663319 4.46542814 12.28756128 7.04717750 5.85352585 12.38972010 7.07823961 6.43538028 0.05031139 7.62001786 5.62536951 1.05918947 8.14886320 4.23256162 0.96384263 8.07318822 3.65800510 13.31110619 7.53533677 7.18153504 2.08674529 9.84685492 7.29914617 3.45740381 10.42279788 6.33814094 4.26939189 9.81641615 5.65280981 3.47061115 8.77395079 6.13258393 5.60041434 10.17380088 7.00671569 6.08551716 11.14056945 7.98763687 5.28098691 11.72198000 8.15870852 3.93625297 11.40749143 8.84091552 6.13674148 12.57810220 7.19903326 7.47927740 11.62930887 9.26140814 8.59467818 12.57617408 10.26621362 8.50374590 0.07762867 11.25680692 9.47633641 0.10879777 11.22548813 10.56258273 12.67343128 10.18868695 10.66524462 11.74703120 9.20802657 9.68002627 11.69230053 12.58082379 11.97396630 0.45452498 0.44958781 12.10737714 0.82977661 0.76811421 12.50803628 2.13501745 13.20824354 12.80880814 3.02812618 11.87398190 12.78236433 2.59853072 11.55496759 12.35120969 1.32521103 12.55744235 12.33140549 5.32139460 12.61066067 13.04886404 6.60343000 0.19311652 0.49879209 6.50675811 0.67483783 0.54837215 5.08165672 0.61227419 1.19252479 7.64245353 13.31585144 0.98884948 8.79168105 12.15272140 0.22412608 8.76555897 11.78704674 12.90971614 7.70831462 11.45874287 0.33231526 10.06101366 0.04728229 1.51872322 10.20690898 11.92442120 1.50474996 12.22157620 10.57499327 1.51856711 12.61972504 10.21070569 1.93192562 0.42016594 11.18267650 2.39857838 1.30865081 12.52741689 2.36566466 0.93312023 12.89972441 1.92709151 13.14636781 9.78822518 3.39258861 3.07210325 8.84048297 4.03492478 2.27123765 7.77335162 4.71765437 2.86486877 7.64395628 4.76307996 4.25163795 8.58806974 4.10430501 5.04911095 9.64904658 3.41781496 4.46798212 5.40973005 5.39163595 5.41943736 5.13503919 6.53489822 6.37056228 6.24481095 7.38837241 6.36297473 7.18741353 6.89738443 5.33242245 6.39233279 8.47005323 7.23345328 5.32319928 8.67990957 8.09378733 4.16913950 7.89481170 8.05274931 4.04282411 6.78969268 7.20223334 3.16714577 8.52188512 8.96369748 5.12582224 9.78162817 9.07210721 3.06287215 10.81503804 10.04407382 1.69902392 10.96843444 9.77298765 1.02967596 12.13845127 10.12744897 1.73322788 13.21976546 10.67034047 3.06319989 13.02414932 11.05700075 3.72087964 11.82657360 10.77072001 1.49179452 3.67147950 10.06557362 0.09225988 3.09344360 10.21499192 12.56743428 3.61725653 9.22782788 12.96617691 4.32818940 8.15132751 0.90449615 4.55203886 7.87535991 1.85986751 4.21056257 8.76823501 11.07764137 5.89155466 7.94375984 10.87064582 7.01484480 7.03108349 11.51626211 6.72610273 5.81832477 12.30418909 5.48262482 6.00325012 11.39230599 7.54901751 4.70565127 10.63389462 8.69621198 4.92358406 10.11100982 9.03162148 6.17620192 10.18844192 8.19839954 7.27569124 9.33510683 10.27946637 6.05450649 10.10095850 9.67705568 3.94719695 8.61652978 11.70615793 4.17532381 7.82207825 11.59080618 3.02979011 7.02691830 12.66015989 2.62175400 7.02994086 0.37763133 3.33925730 7.86964464 0.50651647 4.45163435 8.66391849 12.91843402 4.88193436 5.58261541 1.73453581 1.94806605 4.39382833 2.46224830 2.05500628 3.75254759 2.87057528 0.89045685 4.27862872 2.58282032 13.10464415 5.46324647 1.85068237 13.02234913 6.13492636 1.41636680 0.70388202 12.06147627 6.91216378 10.96839179 3.39801916 8.49546011 1.85705360 6.18641381 2.17113907 8.83843809 8.40241440 7.47342729 12.38024312 13.38888359 13.02648142 4.42730800 12.28272993 1.08061209 10.90586209 6.71999410 5.64392320 4.91059807 3.76799355 9.69061731 9.50542463 12.04685702 5.05517102 7.34853156 9.31070095 10.58935961 4.69262815 3.78386477 11.11239952 6.74592049 12.17561277 4.90027726 12.12524756 12.53088425 9.01199566 10.09545569 3.09913349 6.24649798 2.45583443 3.32302701 10.49288640 0.63127127 12.25522672 11.50699452 12.66903664 7.76501148 1.07288350 10.18434533 4.79669611 3.84506963 7.98586177 9.75992814 5.77705471 13.29439090 6.48500864 8.44800090 11.42264510 10.93588030 2.77619048 2.62263495 11.94757579 11.29756110 5.07782845 1.50288781 1.28415789 4.58037544 10.35003853 13.33947513 10.34451128 2.25370680 3.74740966 11.03620681 1.23347504 1.03912980 10.84316497 4.71059721 4.44179865 5.12949944 8.18199552 7.45495480 4.89215711 2.02789451 8.12241721 9.17359067 5.93928610 10.62131174 9.41506491 6.20105422 1.44869239 3.15066229 10.52359634 5.68801043 9.02181265 13.05650334 4.91877888 5.22550065 8.77913830 10.89959748 6.96095008 10.24216606 9.69269852 2.73943355 1.34974274 9.94399109 11.94250056 1.04211053 5.26845299 0.47968820 5.22888808 10.36823887 2.43734135 5.38473604 11.63616568 4.57343475 2.21678485 9.22565119 6.21284937 2.07313424 7.94644866 4.07881358 6.49694722 11.58305260 6.72996313 7.51922465 0.10740077 7.70641844 3.60865882 1.74721171 8.50084359 2.58066562 13.16795213 7.52782058 5.36955425 6.21739237 9.70462139 8.93786281 3.32930575 11.86595706 10.28897997 7.69577345 0.79685185 12.03259770 9.43336680 0.87167727 10.14413599 11.51307166 11.07055184 8.40450182 9.76810410 10.96254890 1.24668768 11.84691544 0.13232821 1.81023633 12.54227394 2.45404114 11.07642362 13.07567387 3.28226568 10.51539185 12.28024478 1.00810454 1.47576205 1.85494007 7.61313851 10.92412802 12.24175164 7.73785218 9.80840960 1.14501747 11.94171267 9.16330169 1.89355835 0.71673076 13.28605214 2.68625415 1.65009069 0.48647258 1.88927352 12.89055685 8.97141384 4.07055677 1.19335090 7.05622079 5.25129548 2.24183814 8.49854213 4.15492838 6.13693821 10.39785143 2.91470512 5.07917306 7.26621197 9.12103240 7.24328934 3.14809734 6.17151364 7.18276505 1.12422762 10.16626592 9.31335148 13.43120731 12.16039600 9.96734245 3.59162587 0.35685228 11.54093610 4.76069165 11.70908142 11.06231194 13.22925169 3.39478327 11.22498560 11.51042457 3.45049776 9.43031502 1.17891882 5.02779913 6.93571727 2.91257211 4.42626100 8.59057244 11.82789379 7.29772362 3.73709693 9.73711787 8.44606779 8.23772265 7.80178067 10.65091178 2.47407665 6.37133675 12.54332761 1.75938634 7.85469280 1.44370227 5.00813581 9.29478136 13.01544308 5.76350674 4.00477479 2.71133746 3.04441428 2.83211152 3.45140506 0.96871443 5.88195921 1.57131403 12.05380085 7.07144246 0.86544146 0.62540084 11.27683198 6.65864116 10.35863787 3.76067651 2.90722147 12.20605265 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44251 maximum and minimum number of plane-waves per node : 44251 44251 maximum number of plane-waves: 44251 maximum index in each direction: IXMAX= 21 IYMAX= 21 IZMAX= 21 IXMIN= -21 IYMIN= -21 IZMIN= -21 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 90 to avoid them WARNING: aliasing errors must be expected set NGY to 90 to avoid them WARNING: aliasing errors must be expected set NGZ to 90 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 689746. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25703. kBytes fftplans : 94700. kBytes grid : 213561. kBytes one-center: 605. kBytes wavefun : 325177. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 43 NGY = 43 NGZ = 43 (NGX =140 NGY =140 NGZ =140) gives a total of 79507 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 692.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2566 Maximum index for augmentation-charges 1785 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.132 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) ---------------------------------------