vasp.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 2024.03.23 18:59:22 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = LKU21-V1, Si31C26O39H84 , Relax atom position PREC = Normal ENCUT = 400.000 IBRION = 2 NSW = 800 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .TRUE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.77 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 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 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 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 = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 1.30 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 = 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 Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 2 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (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: LKU21-V1, Si31C26O39H84 , Relax atom pos 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 0.130 0.160 0.022- 58 1.66 34 1.87 32 1.91 33 1.97 2 0.366 0.027 0.365- 61 1.66 82 1.68 35 1.85 53 1.87 3 0.091 0.377 0.107- 58 1.62 60 1.64 68 1.68 39 1.81 4 0.261 0.365 0.271- 110 1.51 60 1.62 59 1.66 7 2.38 5 0.170 0.106 0.474- 63 1.63 61 1.64 65 1.67 62 1.69 6 0.378 0.106 0.952- 85 1.64 74 1.66 64 1.67 33 1.94 7 0.224 0.334 0.442- 65 1.70 50 1.90 4 2.38 10 2.53 8 0.520 0.279 0.858- 64 1.63 66 1.69 67 1.70 47 1.86 9 0.125 0.551 0.977- 68 1.65 78 1.65 77 1.67 56 1.90 10 0.355 0.468 0.427- 70 1.66 91 1.66 59 1.68 7 2.53 11 0.121 0.958 0.173- 142 1.48 90 1.66 36 1.86 32 1.89 12 0.320 0.889 0.184- 69 1.65 35 1.90 36 1.91 51 1.93 13 0.335 0.626 0.012- 152 1.49 72 1.64 96 1.65 77 1.65 14 0.188 0.926 0.629- 76 1.64 73 1.64 63 1.69 44 1.88 15 0.369 0.944 0.783- 149 1.48 75 1.64 76 1.65 74 1.66 16 0.562 0.016 0.064- 80 1.56 85 1.71 79 1.73 55 1.86 17 0.948 0.151 0.373- 114 1.49 62 1.66 89 1.79 38 1.88 18 0.641 0.417 0.130- 86 1.59 40 1.82 48 1.83 19 0.864 0.362 0.235- 81 1.70 39 1.88 38 1.89 40 1.95 20 0.544 0.122 0.479- 134 1.50 83 1.65 82 1.67 49 1.85 21 0.009 0.081 0.796- 138 1.49 94 1.73 34 1.87 41 1.95 22 0.731 0.354 0.763- 155 1.50 67 1.67 84 1.70 54 1.86 23 0.949 0.331 0.770- 84 1.68 46 1.87 41 2.01 24 0.553 0.597 0.995- 96 1.62 88 1.63 86 1.66 45 1.88 25 0.799 0.528 0.362- 87 1.57 71 1.71 81 1.77 43 1.96 26 0.541 0.805 0.123- 127 1.48 69 1.64 79 1.65 88 1.65 27 0.909 0.949 0.239- 89 1.57 90 1.58 52 1.85 28 0.564 0.575 0.466- 146 1.48 92 1.67 91 1.68 43 1.91 29 0.014 0.621 0.772- 97 1.49 78 1.67 93 1.73 42 1.90 30 0.577 0.988 0.679- 75 1.62 83 1.66 95 1.67 57 1.85 31 0.012 0.853 0.770- 153 1.50 93 1.68 94 1.70 44 1.85 32 0.121 0.097 0.149- 169 1.10 157 1.10 11 1.89 1 1.91 33 0.265 0.194 0.976- 158 1.11 170 1.11 6 1.94 1 1.97 34 0.050 0.093 0.929- 171 1.11 159 1.12 21 1.87 1 1.87 35 0.344 0.022 0.228- 172 1.09 160 1.09 2 1.85 12 1.90 36 0.211 0.889 0.093- 173 1.10 161 1.10 11 1.86 12 1.91 37 0.232 0.733 0.589- 119 1.09 120 1.10 118 1.10 73 1.42 38 0.886 0.228 0.275- 162 1.10 174 1.11 17 1.88 19 1.89 39 0.972 0.410 0.160- 175 1.11 163 1.11 3 1.81 19 1.88 40 0.772 0.384 0.124- 164 1.10 176 1.12 18 1.82 19 1.95 41 0.932 0.187 0.732- 177 1.10 165 1.11 21 1.95 23 2.01 42 0.936 0.506 0.746- 166 1.10 178 1.10 29 1.90 43 0.659 0.566 0.360- 167 1.11 179 1.12 28 1.91 25 1.96 44 0.058 0.874 0.642- 180 1.09 168 1.10 31 1.85 14 1.88 45 0.587 0.650 0.869- 98 1.09 100 1.10 99 1.10 24 1.88 46 0.088 0.328 0.781- 102 1.09 103 1.10 101 1.11 23 1.87 47 0.468 0.315 0.735- 105 1.09 104 1.10 106 1.10 8 1.86 48 0.561 0.316 0.173- 109 1.09 108 1.10 107 1.12 18 1.83 49 0.555 0.259 0.496- 112 1.10 113 1.10 111 1.10 20 1.85 50 0.111 0.411 0.479- 117 1.10 115 1.10 116 1.10 7 1.90 51 0.263 0.795 0.278- 122 1.10 123 1.11 121 1.11 12 1.93 52 0.845 0.827 0.244- 126 1.10 125 1.10 124 1.11 27 1.85 53 0.447 0.919 0.402- 129 1.09 130 1.10 128 1.10 2 1.87 54 0.701 0.484 0.726- 131 1.09 133 1.10 132 1.10 22 1.86 55 0.577 0.024 0.201- 137 1.09 136 1.10 135 1.10 16 1.86 56 0.083 0.614 0.097- 140 1.10 139 1.10 141 1.10 9 1.90 57 0.704 0.019 0.723- 143 1.10 144 1.10 145 1.10 30 1.85 58 0.078 0.264 0.066- 3 1.62 1 1.66 59 0.319 0.468 0.307- 4 1.66 10 1.68 60 0.190 0.393 0.176- 4 1.62 3 1.64 61 0.253 0.041 0.411- 5 1.64 2 1.66 62 0.063 0.121 0.410- 17 1.66 5 1.69 63 0.156 0.032 0.570- 5 1.63 14 1.69 64 0.459 0.179 0.892- 8 1.63 6 1.67 65 0.214 0.220 0.496- 5 1.67 7 1.70 66 0.498 0.362 0.950- 151 0.98 8 1.69 67 0.642 0.301 0.831- 22 1.67 8 1.70 68 0.109 0.431 0.995- 9 1.65 3 1.68 69 0.429 0.837 0.160- 26 1.64 12 1.65 70 0.317 0.560 0.501- 147 0.97 10 1.66 71 0.817 0.567 0.482- 148 0.98 25 1.71 72 0.318 0.609 0.132- 150 0.97 13 1.64 73 0.253 0.836 0.576- 37 1.42 14 1.64 74 0.336 0.019 0.875- 15 1.66 6 1.66 75 0.480 0.984 0.751- 30 1.62 15 1.64 76 0.268 0.960 0.715- 14 1.64 15 1.65 77 0.246 0.567 0.950- 13 1.65 9 1.67 78 0.063 0.606 0.886- 9 1.65 29 1.67 79 0.579 0.889 0.043- 26 1.65 16 1.73 80 0.641 0.081 0.010- 16 1.56 81 0.808 0.397 0.344- 19 1.70 25 1.77 82 0.443 0.117 0.406- 20 1.67 2 1.68 83 0.541 0.064 0.588- 20 1.65 30 1.66 84 0.839 0.346 0.829- 23 1.68 22 1.70 85 0.441 0.049 0.041- 6 1.64 16 1.71 86 0.607 0.513 0.068- 18 1.59 24 1.66 87 0.872 0.568 0.279- 25 1.57 88 0.547 0.695 0.067- 24 1.63 26 1.65 89 0.904 0.047 0.302- 27 1.57 17 1.79 90 0.003 0.922 0.172- 27 1.58 11 1.66 91 0.476 0.496 0.424- 10 1.66 28 1.68 92 0.512 0.688 0.482- 156 0.98 28 1.67 93 0.960 0.738 0.773- 31 1.68 29 1.73 94 0.955 0.964 0.794- 31 1.70 21 1.73 95 0.587 0.868 0.646- 154 0.98 30 1.67 96 0.437 0.569 0.973- 24 1.62 13 1.65 97 0.096 0.630 0.698- 29 1.49 98 0.561 0.605 0.807- 45 1.09 99 0.536 0.715 0.874- 45 1.10 100 0.662 0.680 0.856- 45 1.10 101 0.109 0.295 0.707- 46 1.11 102 0.124 0.401 0.788- 46 1.09 103 0.115 0.275 0.837- 46 1.10 104 0.444 0.394 0.735- 47 1.10 105 0.527 0.307 0.679- 47 1.09 106 0.404 0.270 0.710- 47 1.10 107 0.564 0.265 0.107- 48 1.12 108 0.594 0.276 0.237- 48 1.10 109 0.483 0.334 0.188- 48 1.09 110 0.335 0.291 0.230- 4 1.51 111 0.556 0.295 0.422- 49 1.10 112 0.489 0.286 0.536- 49 1.10 113 0.622 0.283 0.537- 49 1.10 114 0.887 0.149 0.466- 17 1.49 115 0.052 0.409 0.421- 50 1.10 116 0.080 0.379 0.548- 50 1.10 117 0.131 0.489 0.494- 50 1.10 118 0.282 0.701 0.646- 37 1.10 119 0.243 0.695 0.518- 37 1.09 120 0.155 0.719 0.613- 37 1.10 121 0.324 0.752 0.314- 51 1.11 122 0.219 0.828 0.338- 51 1.10 123 0.217 0.740 0.237- 51 1.11 124 0.857 0.797 0.321- 52 1.11 125 0.764 0.830 0.231- 52 1.10 126 0.883 0.778 0.191- 52 1.10 127 0.600 0.795 0.216- 26 1.48 128 0.467 0.918 0.481- 53 1.10 129 0.418 0.844 0.386- 53 1.09 130 0.517 0.925 0.360- 53 1.10 131 0.756 0.512 0.672- 54 1.09 132 0.628 0.482 0.688- 54 1.10 133 0.697 0.536 0.789- 54 1.10 134 0.629 0.077 0.423- 20 1.50 135 0.655 0.004 0.217- 55 1.10 136 0.562 0.098 0.233- 55 1.10 137 0.530 0.971 0.241- 55 1.09 138 0.104 0.073 0.741- 21 1.49 139 0.111 0.576 0.164- 56 1.10 140 0.108 0.691 0.101- 56 1.10 141 0.001 0.615 0.102- 56 1.10 142 0.141 0.946 0.281- 11 1.48 143 0.711 0.095 0.751- 57 1.10 144 0.727 0.967 0.783- 57 1.10 145 0.755 0.010 0.659- 57 1.10 146 0.600 0.543 0.565- 28 1.48 147 0.364 0.615 0.502- 70 0.97 148 0.883 0.555 0.511- 71 0.98 149 0.377 0.836 0.809- 15 1.48 150 0.340 0.660 0.179- 72 0.97 151 0.430 0.362 0.976- 66 0.98 152 0.337 0.734 0.986- 13 1.49 153 0.094 0.847 0.846- 31 1.50 154 0.652 0.852 0.616- 95 0.98 155 0.746 0.292 0.671- 22 1.50 156 0.537 0.736 0.531- 92 0.98 157 0.186 0.136 0.181- 32 1.10 158 0.287 0.265 0.013- 33 1.11 159 0.096 0.023 0.927- 34 1.12 160 0.404 0.055 0.184- 35 1.09 161 0.222 0.931 0.024- 36 1.10 162 0.907 0.188 0.206- 38 1.10 163 0.940 0.407 0.084- 39 1.11 164 0.812 0.431 0.070- 40 1.10 165 0.949 0.175 0.651- 41 1.11 166 0.876 0.509 0.802- 42 1.10 167 0.660 0.639 0.320- 43 1.11 168 0.009 0.929 0.607- 44 1.10 169 0.055 0.128 0.186- 32 1.10 170 0.252 0.214 0.896- 33 1.11 171 0.985 0.071 0.976- 34 1.11 172 0.281 0.070 0.211- 35 1.09 173 0.189 0.812 0.074- 36 1.10 174 0.811 0.198 0.296- 38 1.11 175 0.967 0.489 0.183- 39 1.11 176 0.766 0.309 0.087- 40 1.12 177 0.852 0.168 0.740- 41 1.10 178 0.899 0.517 0.673- 42 1.10 179 0.620 0.515 0.307- 43 1.12 180 0.054 0.805 0.598- 44 1.09 LATTYP: Found a simple cubic cell. ALAT = 13.4000000000 Lattice vectors: A1 = ( 13.4000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 13.4000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 13.4000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 : 2406.1040 direct lattice vectors reciprocal lattice vectors 13.400000000 0.000000000 0.000000000 0.074626866 0.000000000 0.000000000 0.000000000 13.400000000 0.000000000 0.000000000 0.074626866 0.000000000 0.000000000 0.000000000 13.400000000 0.000000000 0.000000000 0.074626866 length of vectors 13.400000000 13.400000000 13.400000000 0.074626866 0.074626866 0.074626866 position of ions in fractional coordinates (direct lattice) 0.129777730 0.159955000 0.021567860 0.366312070 0.026892040 0.364548820 0.090893900 0.376704040 0.106744340 0.260891670 0.364694810 0.270924240 0.170230010 0.105620230 0.474413340 0.377604920 0.105886740 0.952468960 0.223806880 0.333562210 0.441987650 0.519712900 0.278920600 0.857948770 0.124850270 0.551469370 0.977104970 0.355360830 0.468406550 0.426950140 0.121055240 0.957815220 0.172555380 0.319797280 0.888794990 0.184411360 0.334835260 0.625733860 0.011919010 0.187771280 0.926011110 0.629352670 0.369022660 0.943504490 0.783008560 0.562044470 0.015519720 0.063513520 0.948419030 0.150860540 0.373393500 0.640985430 0.417421800 0.129980360 0.863574600 0.362126780 0.235126890 0.543763790 0.122195370 0.479266290 0.008517990 0.081226880 0.796219210 0.731369160 0.354114840 0.762961480 0.949041880 0.330828790 0.769784210 0.552985000 0.597343110 0.994632940 0.799316790 0.527998560 0.362129560 0.541201780 0.804574060 0.123371510 0.909205010 0.948801210 0.238914320 0.563836330 0.575369190 0.465527910 0.014010580 0.621043430 0.772413770 0.576850170 0.987946330 0.678697010 0.012002580 0.852906260 0.770146770 0.121445010 0.096643070 0.149379840 0.265215420 0.193518750 0.975881990 0.050070480 0.092690000 0.928869570 0.344448780 0.021582650 0.228022560 0.210823250 0.888621660 0.092960120 0.232210180 0.733060660 0.589323010 0.885801400 0.228472170 0.274629460 0.971879740 0.410173420 0.160470900 0.772142710 0.383735360 0.124037640 0.931609560 0.186921830 0.731508030 0.936107120 0.505770180 0.745894090 0.658563710 0.566483510 0.359597180 0.058469230 0.873904460 0.642185100 0.586523600 0.650491120 0.869475380 0.088149920 0.327944570 0.780648310 0.468080200 0.315475350 0.734611310 0.561012570 0.315897340 0.173059710 0.555349230 0.258896300 0.496003990 0.110801290 0.410575000 0.478566750 0.263465640 0.795105420 0.277675090 0.845378330 0.826685890 0.244448040 0.446525900 0.918546680 0.401715120 0.700942260 0.484115040 0.726006740 0.576901540 0.024008110 0.201395180 0.083118060 0.613545880 0.097311020 0.704042240 0.018625510 0.723435700 0.078342520 0.263637360 0.065952250 0.319102320 0.468262220 0.306948410 0.190489610 0.392651450 0.176267630 0.252908120 0.041385420 0.411352330 0.062808330 0.121475240 0.410249920 0.155889750 0.032250210 0.569912170 0.458924980 0.178993190 0.892493470 0.214359600 0.219697100 0.496334870 0.498301080 0.362134150 0.950069790 0.641776210 0.301140560 0.831295270 0.108783180 0.430763820 0.994652660 0.428821430 0.837020690 0.159566000 0.317325110 0.560178870 0.500613200 0.817085230 0.567230490 0.481896380 0.317870660 0.609276760 0.132197420 0.252735180 0.836495790 0.576490900 0.336113910 0.018613340 0.875413620 0.480022570 0.983595510 0.751180040 0.268395520 0.960227690 0.714636070 0.245607920 0.567315370 0.950063080 0.062531470 0.606495040 0.885923730 0.579340240 0.889274680 0.042813610 0.641278290 0.081459190 0.009535160 0.808393700 0.397424300 0.344113270 0.442666960 0.116796080 0.406223860 0.541386320 0.063715750 0.587793670 0.839362790 0.345759460 0.828723120 0.441000000 0.049169630 0.040851270 0.606891150 0.512762890 0.067519370 0.871901890 0.567922110 0.279195750 0.546655410 0.695009930 0.067459200 0.904407090 0.046804390 0.302276750 0.002579140 0.922232440 0.171941740 0.476119760 0.496078690 0.423683930 0.512252150 0.687866080 0.482036640 0.960280920 0.738394850 0.772659530 0.955199020 0.964016840 0.794214450 0.586715500 0.867936450 0.646372160 0.437092710 0.569139120 0.972762450 0.096246720 0.630336240 0.698070140 0.561112860 0.604794380 0.807084350 0.535543590 0.714984360 0.874420260 0.661511140 0.680405730 0.855756930 0.108745220 0.295139700 0.707484040 0.123609000 0.400827310 0.788096870 0.115139220 0.275042000 0.836896130 0.444427690 0.393992950 0.734886230 0.527032180 0.307136490 0.678710090 0.404113380 0.270101030 0.710266730 0.563637410 0.264958770 0.107169290 0.594211480 0.276369600 0.236617710 0.482851670 0.333801300 0.187873150 0.335231250 0.291115890 0.229565650 0.556313610 0.295387670 0.422472830 0.488763360 0.285593590 0.535523750 0.622151510 0.283000600 0.537042090 0.887135260 0.148722770 0.465806280 0.052102890 0.409341720 0.421247910 0.080305200 0.378933110 0.548078430 0.130933350 0.488518630 0.494000700 0.282382880 0.701148380 0.646024960 0.243391470 0.695032470 0.518129560 0.155357020 0.718604780 0.613047330 0.324161280 0.752082590 0.313697130 0.218638620 0.827925810 0.337619440 0.216965940 0.740469880 0.236694390 0.856677460 0.796856030 0.320604980 0.764370500 0.830461470 0.231051920 0.883043930 0.777760040 0.190887250 0.600407700 0.795019550 0.215790260 0.467075430 0.918306230 0.481282270 0.417530190 0.843746390 0.386241250 0.516963890 0.925398430 0.360305600 0.755598870 0.512310400 0.672208560 0.628378540 0.482487760 0.688016170 0.696518160 0.536195300 0.788887540 0.628781390 0.076595710 0.422728080 0.655175230 0.004328930 0.217192370 0.562088330 0.098184150 0.232697300 0.529866690 0.971194550 0.241174290 0.104227260 0.073387120 0.740588130 0.111464010 0.575645570 0.164111770 0.108189840 0.691310510 0.100874110 0.001258130 0.615404680 0.102090270 0.141454440 0.945979130 0.280671860 0.711271470 0.095352810 0.751337770 0.727152020 0.967414000 0.783195740 0.754607490 0.010070730 0.659245960 0.599898900 0.543055720 0.564895470 0.364449610 0.614984080 0.501608760 0.882778730 0.554651360 0.511075160 0.377373270 0.836250470 0.808697840 0.339931160 0.660006780 0.179115930 0.429751360 0.362075230 0.975891430 0.336834290 0.733524670 0.986122910 0.094068980 0.847343500 0.845897570 0.651645760 0.852003660 0.615852470 0.745759750 0.291908710 0.671276370 0.536543170 0.735718600 0.531402420 0.186269050 0.135962440 0.181158220 0.287096320 0.264600520 0.012793030 0.095556420 0.022713940 0.927416380 0.404279310 0.054552040 0.183561690 0.222151490 0.931082790 0.023563820 0.907132360 0.188454650 0.205825090 0.939671330 0.406693610 0.084350770 0.812022130 0.430823860 0.069879500 0.948993430 0.174826400 0.651499400 0.876456690 0.509224150 0.801997380 0.659636260 0.639228180 0.320449030 0.009312950 0.929114310 0.606719290 0.054694630 0.127548490 0.185986230 0.252289180 0.214157670 0.896447030 0.985340300 0.070984290 0.975550850 0.280968820 0.069680840 0.210869150 0.188518520 0.812141200 0.074039490 0.811288250 0.198313560 0.295636640 0.966875000 0.489451950 0.182762300 0.766485610 0.309184280 0.086747690 0.852248250 0.168193400 0.739967050 0.898563830 0.517088170 0.673441490 0.620184300 0.514580590 0.306944070 0.054335250 0.805092840 0.598402360 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 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.074626866 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.074626866 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.074626866 0.000000000 0.000000000 1.000000000 Length of vectors 0.074626866 0.074626866 0.074626866 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= 366 number of dos NEDOS = 301 number of ions NIONS = 180 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 343000 max r-space proj IRMAX = 1621 max aug-charges IRDMAX= 4965 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 = 31 26 39 84 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.68, 8.68 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.37, 17.37, 17.37 a.u. SYSTEM = LKU21-V1, Si31C26O39H84 , Relax atom pos POSCAR = LKU21-V1, Si31C26O39H84 , Relax atom pos 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. 21.85 21.85 21.85*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; 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 = 800 number of steps for IOM NBLOCK = 1; KBLOCK = 800 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= -0.410E-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 = 28.09 12.01 16.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.77 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 546.0000 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 = 0.68E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 13.37 90.21 Fermi-wavevector in a.u.,A,eV,Ry = 0.998545 1.886976 13.566258 0.997092 Thomas-Fermi vector in A = 2.130775 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T 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 93 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 : 2406.10 direct lattice vectors reciprocal lattice vectors 13.400000000 0.000000000 0.000000000 0.074626866 0.000000000 0.000000000 0.000000000 13.400000000 0.000000000 0.000000000 0.074626866 0.000000000 0.000000000 0.000000000 13.400000000 0.000000000 0.000000000 0.074626866 length of vectors 13.400000000 13.400000000 13.400000000 0.074626866 0.074626866 0.074626866 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) 0.12977773 0.15995500 0.02156786 0.36631207 0.02689204 0.36454882 0.09089390 0.37670404 0.10674434 0.26089167 0.36469481 0.27092424 0.17023001 0.10562023 0.47441334 0.37760492 0.10588674 0.95246896 0.22380688 0.33356221 0.44198765 0.51971290 0.27892060 0.85794877 0.12485027 0.55146937 0.97710497 0.35536083 0.46840655 0.42695014 0.12105524 0.95781522 0.17255538 0.31979728 0.88879499 0.18441136 0.33483526 0.62573386 0.01191901 0.18777128 0.92601111 0.62935267 0.36902266 0.94350449 0.78300856 0.56204447 0.01551972 0.06351352 0.94841903 0.15086054 0.37339350 0.64098543 0.41742180 0.12998036 0.86357460 0.36212678 0.23512689 0.54376379 0.12219537 0.47926629 0.00851799 0.08122688 0.79621921 0.73136916 0.35411484 0.76296148 0.94904188 0.33082879 0.76978421 0.55298500 0.59734311 0.99463294 0.79931679 0.52799856 0.36212956 0.54120178 0.80457406 0.12337151 0.90920501 0.94880121 0.23891432 0.56383633 0.57536919 0.46552791 0.01401058 0.62104343 0.77241377 0.57685017 0.98794633 0.67869701 0.01200258 0.85290626 0.77014677 0.12144501 0.09664307 0.14937984 0.26521542 0.19351875 0.97588199 0.05007048 0.09269000 0.92886957 0.34444878 0.02158265 0.22802256 0.21082325 0.88862166 0.09296012 0.23221018 0.73306066 0.58932301 0.88580140 0.22847217 0.27462946 0.97187974 0.41017342 0.16047090 0.77214271 0.38373536 0.12403764 0.93160956 0.18692183 0.73150803 0.93610712 0.50577018 0.74589409 0.65856371 0.56648351 0.35959718 0.05846923 0.87390446 0.64218510 0.58652360 0.65049112 0.86947538 0.08814992 0.32794457 0.78064831 0.46808020 0.31547535 0.73461131 0.56101257 0.31589734 0.17305971 0.55534923 0.25889630 0.49600399 0.11080129 0.41057500 0.47856675 0.26346564 0.79510542 0.27767509 0.84537833 0.82668589 0.24444804 0.44652590 0.91854668 0.40171512 0.70094226 0.48411504 0.72600674 0.57690154 0.02400811 0.20139518 0.08311806 0.61354588 0.09731102 0.70404224 0.01862551 0.72343570 0.07834252 0.26363736 0.06595225 0.31910232 0.46826222 0.30694841 0.19048961 0.39265145 0.17626763 0.25290812 0.04138542 0.41135233 0.06280833 0.12147524 0.41024992 0.15588975 0.03225021 0.56991217 0.45892498 0.17899319 0.89249347 0.21435960 0.21969710 0.49633487 0.49830108 0.36213415 0.95006979 0.64177621 0.30114056 0.83129527 0.10878318 0.43076382 0.99465266 0.42882143 0.83702069 0.15956600 0.31732511 0.56017887 0.50061320 0.81708523 0.56723049 0.48189638 0.31787066 0.60927676 0.13219742 0.25273518 0.83649579 0.57649090 0.33611391 0.01861334 0.87541362 0.48002257 0.98359551 0.75118004 0.26839552 0.96022769 0.71463607 0.24560792 0.56731537 0.95006308 0.06253147 0.60649504 0.88592373 0.57934024 0.88927468 0.04281361 0.64127829 0.08145919 0.00953516 0.80839370 0.39742430 0.34411327 0.44266696 0.11679608 0.40622386 0.54138632 0.06371575 0.58779367 0.83936279 0.34575946 0.82872312 0.44100000 0.04916963 0.04085127 0.60689115 0.51276289 0.06751937 0.87190189 0.56792211 0.27919575 0.54665541 0.69500993 0.06745920 0.90440709 0.04680439 0.30227675 0.00257914 0.92223244 0.17194174 0.47611976 0.49607869 0.42368393 0.51225215 0.68786608 0.48203664 0.96028092 0.73839485 0.77265953 0.95519902 0.96401684 0.79421445 0.58671550 0.86793645 0.64637216 0.43709271 0.56913912 0.97276245 0.09624672 0.63033624 0.69807014 0.56111286 0.60479438 0.80708435 0.53554359 0.71498436 0.87442026 0.66151114 0.68040573 0.85575693 0.10874522 0.29513970 0.70748404 0.12360900 0.40082731 0.78809687 0.11513922 0.27504200 0.83689613 0.44442769 0.39399295 0.73488623 0.52703218 0.30713649 0.67871009 0.40411338 0.27010103 0.71026673 0.56363741 0.26495877 0.10716929 0.59421148 0.27636960 0.23661771 0.48285167 0.33380130 0.18787315 0.33523125 0.29111589 0.22956565 0.55631361 0.29538767 0.42247283 0.48876336 0.28559359 0.53552375 0.62215151 0.28300060 0.53704209 0.88713526 0.14872277 0.46580628 0.05210289 0.40934172 0.42124791 0.08030520 0.37893311 0.54807843 0.13093335 0.48851863 0.49400070 0.28238288 0.70114838 0.64602496 0.24339147 0.69503247 0.51812956 0.15535702 0.71860478 0.61304733 0.32416128 0.75208259 0.31369713 0.21863862 0.82792581 0.33761944 0.21696594 0.74046988 0.23669439 0.85667746 0.79685603 0.32060498 0.76437050 0.83046147 0.23105192 0.88304393 0.77776004 0.19088725 0.60040770 0.79501955 0.21579026 0.46707543 0.91830623 0.48128227 0.41753019 0.84374639 0.38624125 0.51696389 0.92539843 0.36030560 0.75559887 0.51231040 0.67220856 0.62837854 0.48248776 0.68801617 0.69651816 0.53619530 0.78888754 0.62878139 0.07659571 0.42272808 0.65517523 0.00432893 0.21719237 0.56208833 0.09818415 0.23269730 0.52986669 0.97119455 0.24117429 0.10422726 0.07338712 0.74058813 0.11146401 0.57564557 0.16411177 0.10818984 0.69131051 0.10087411 0.00125813 0.61540468 0.10209027 0.14145444 0.94597913 0.28067186 0.71127147 0.09535281 0.75133777 0.72715202 0.96741400 0.78319574 0.75460749 0.01007073 0.65924596 0.59989890 0.54305572 0.56489547 0.36444961 0.61498408 0.50160876 0.88277873 0.55465136 0.51107516 0.37737327 0.83625047 0.80869784 0.33993116 0.66000678 0.17911593 0.42975136 0.36207523 0.97589143 0.33683429 0.73352467 0.98612291 0.09406898 0.84734350 0.84589757 0.65164576 0.85200366 0.61585247 0.74575975 0.29190871 0.67127637 0.53654317 0.73571860 0.53140242 0.18626905 0.13596244 0.18115822 0.28709632 0.26460052 0.01279303 0.09555642 0.02271394 0.92741638 0.40427931 0.05455204 0.18356169 0.22215149 0.93108279 0.02356382 0.90713236 0.18845465 0.20582509 0.93967133 0.40669361 0.08435077 0.81202213 0.43082386 0.06987950 0.94899343 0.17482640 0.65149940 0.87645669 0.50922415 0.80199738 0.65963626 0.63922818 0.32044903 0.00931295 0.92911431 0.60671929 0.05469463 0.12754849 0.18598623 0.25228918 0.21415767 0.89644703 0.98534030 0.07098429 0.97555085 0.28096882 0.06968084 0.21086915 0.18851852 0.81214120 0.07403949 0.81128825 0.19831356 0.29563664 0.96687500 0.48945195 0.18276230 0.76648561 0.30918428 0.08674769 0.85224825 0.16819340 0.73996705 0.89856383 0.51708817 0.67344149 0.62018430 0.51458059 0.30694407 0.05433525 0.80509284 0.59840236 position of ions in cartesian coordinates (Angst): 1.73902158 2.14339700 0.28900932 4.90858174 0.36035334 4.88495419 1.21797826 5.04783414 1.43037416 3.49594838 4.88691045 3.63038482 2.28108213 1.41531108 6.35713876 5.05990593 1.41888232 12.76308406 2.99901219 4.46973361 5.92263451 6.96415286 3.73753604 11.49651352 1.67299362 7.38968956 13.09320660 4.76183512 6.27664777 5.72113188 1.62214022 12.83472395 2.31224209 4.28528355 11.90985287 2.47111222 4.48679248 8.38483372 0.15971473 2.51613515 12.40854887 8.43332578 4.94490364 12.64296017 10.49231470 7.53139590 0.20796425 0.85108117 12.70881500 2.02153124 5.00347290 8.58920476 5.59345212 1.74173682 11.57189964 4.85249885 3.15070033 7.28643479 1.63741796 6.42216829 0.11414107 1.08844019 10.66933741 9.80034674 4.74513886 10.22368383 12.71716119 4.43310579 10.31510841 7.40999900 8.00439767 13.32808140 10.71084499 7.07518070 4.85253610 7.25210385 10.78129240 1.65317823 12.18334713 12.71393621 3.20145189 7.55540682 7.70994715 6.23807399 0.18774177 8.32198196 10.35034452 7.72979228 13.23848082 9.09453993 0.16083457 11.42894388 10.31996672 1.62736313 1.29501714 2.00168986 3.55388663 2.59315125 13.07681867 0.67094443 1.24204600 12.44685224 4.61561365 0.28920751 3.05550230 2.82503155 11.90753024 1.24566561 3.11161641 9.82301284 7.89692833 11.86973876 3.06152708 3.68003476 13.02318852 5.49632383 2.15031006 10.34671231 5.14205382 1.66210438 12.48356810 2.50475252 9.80220760 12.54383541 6.77732041 9.99498081 8.82475371 7.59087903 4.81860221 0.78348768 11.71031976 8.60528034 7.85941624 8.71658101 11.65097009 1.18120893 4.39445724 10.46068735 6.27227468 4.22736969 9.84379155 7.51756844 4.23302436 2.31900011 7.44167968 3.46921042 6.64645347 1.48473729 5.50170500 6.41279445 3.53043958 10.65441263 3.72084621 11.32806962 11.07759093 3.27560374 5.98344706 12.30852551 5.38298261 9.39262628 6.48714154 9.72849032 7.73048064 0.32170867 2.69869541 1.11378200 8.22151479 1.30396767 9.43416602 0.24958183 9.69403838 1.04978977 3.53274062 0.88376015 4.27597109 6.27471375 4.11310869 2.55256077 5.26152943 2.36198624 3.38896881 0.55456463 5.51212122 0.84163162 1.62776822 5.49734893 2.08892265 0.43215281 7.63682308 6.14959473 2.39850875 11.95941250 2.87241864 2.94394114 6.65088726 6.67723447 4.85259761 12.73093519 8.59980121 4.03528350 11.13935662 1.45769461 5.77223519 13.32834564 5.74620716 11.21607725 2.13818440 4.25215647 7.50639686 6.70821688 10.94894208 7.60088857 6.45741149 4.25946684 8.16430858 1.77144543 3.38665141 11.20904359 7.72497806 4.50392639 0.24941876 11.73054251 6.43230244 13.18017983 10.06581254 3.59649997 12.86705105 9.57612334 3.29114613 7.60202596 12.73084527 0.83792170 8.12703354 11.87137798 7.76315922 11.91628071 0.57370237 8.59312909 1.09155315 0.12777114 10.83247558 5.32548562 4.61111782 5.93173726 1.56506747 5.44339972 7.25457669 0.85379105 7.87643518 11.24746139 4.63317676 11.10488981 5.90940000 0.65887304 0.54740702 8.13234141 6.87102273 0.90475956 11.68348533 7.61015627 3.74122305 7.32518249 9.31313306 0.90395328 12.11905501 0.62717883 4.05050845 0.03456048 12.35791470 2.30401932 6.38000478 6.64745445 5.67736466 6.86417881 9.21740547 6.45929098 12.86776433 9.89449099 10.35363770 12.79966687 12.91782566 10.64247363 7.86198770 11.63034843 8.66138694 5.85704231 7.62646421 13.03501683 1.28970605 8.44650562 9.35413988 7.51891232 8.10424469 10.81493029 7.17628411 9.58079042 11.71723148 8.86424928 9.11743678 11.46714286 1.45718595 3.95487198 9.48028614 1.65636060 5.37108595 10.56049806 1.54286555 3.68556280 11.21440814 5.95533105 5.27950553 9.84747548 7.06223121 4.11562897 9.09471521 5.41511929 3.61935380 9.51757418 7.55274129 3.55044752 1.43606849 7.96243383 3.70335264 3.17067731 6.47021238 4.47293742 2.51750021 4.49209875 3.90095293 3.07617971 7.45460237 3.95819478 5.66113592 6.54942902 3.82695411 7.17601825 8.33683023 3.79220804 7.19636401 11.88761248 1.99288512 6.24180415 0.69817873 5.48517905 5.64472199 1.07608968 5.07770367 7.34425096 1.75450689 6.54614964 6.61960938 3.78393059 9.39538829 8.65673446 3.26144570 9.31343510 6.94293610 2.08178407 9.62930405 8.21483422 4.34376115 10.07790671 4.20354154 2.92975751 11.09420585 4.52410050 2.90734360 9.92229639 3.17170483 11.47947796 10.67787080 4.29610673 10.24256470 11.12818370 3.09609573 11.83278866 10.42198454 2.55788915 8.04546318 10.65326197 2.89158948 6.25881076 12.30530348 6.44918242 5.59490455 11.30620163 5.17563275 6.92731613 12.40033896 4.82809504 10.12502486 6.86495936 9.00759470 8.42027244 6.46533598 9.21941668 9.33334334 7.18501702 10.57109304 8.42567063 1.02638251 5.66455627 8.77934808 0.05800766 2.91037776 7.53198362 1.31566761 3.11814382 7.10021365 13.01400697 3.23173549 1.39664528 0.98338741 9.92388094 1.49361773 7.71365064 2.19909772 1.44974386 9.26356083 1.35171307 0.01685894 8.24642271 1.36800962 1.89548950 12.67612034 3.76100292 9.53103770 1.27772765 10.06792612 9.74383707 12.96334760 10.49482292 10.11174037 0.13494778 8.83389586 8.03864526 7.27694665 7.56959930 4.88362477 8.24078667 6.72155738 11.82923498 7.43232822 6.84840714 5.05680182 11.20575630 10.83655106 4.55507754 8.84409085 2.40015346 5.75866822 4.85180808 13.07694516 4.51357949 9.82923058 13.21404699 1.26052433 11.35440290 11.33502744 8.73205318 11.41684904 8.25242310 9.99318065 3.91157671 8.99510336 7.18967848 9.85862924 7.12079243 2.49600527 1.82189670 2.42752015 3.84709069 3.54564697 0.17142660 1.28045603 0.30436680 12.42737949 5.41734275 0.73099734 2.45972665 2.97682997 12.47650939 0.31575519 12.15557362 2.52529231 2.75805621 12.59159582 5.44969437 1.13030032 10.88109654 5.77303972 0.93638530 12.71651196 2.34267376 8.73009196 11.74451965 6.82360361 10.74676489 8.83912588 8.56565761 4.29401700 0.12479353 12.45013175 8.13003849 0.73290804 1.70914977 2.49221548 3.38067501 2.86971278 12.01239020 13.20356002 0.95118949 13.07238139 3.76498219 0.93372326 2.82564661 2.52614817 10.88269208 0.99212917 10.87126255 2.65740170 3.96153098 12.95612500 6.55865613 2.44901482 10.27090717 4.14306935 1.16241905 11.42012655 2.25379156 9.91555847 12.04075532 6.92898148 9.02411597 8.31046962 6.89537991 4.11305054 0.72809235 10.78824406 8.01859162 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 43723 maximum and minimum number of plane-waves per node : 43723 43723 maximum number of plane-waves: 43723 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 249807. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 18033. kBytes fftplans : 32691. kBytes grid : 80861. kBytes one-center: 552. kBytes wavefun : 87670. 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 546.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1534 Maximum index for augmentation-charges 1655 (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) --------------------------------------- eigenvalue-minimisations : 732 total energy-change (2. order) : 0.2977612E+04 (-0.2130506E+05) number of electron 546.0000000 magnetization augmentation part 546.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 431.76271002 Ewald energy TEWEN = -7383.13894052 -Hartree energ DENC = -15091.09917551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1340.33144413 PAW double counting = 19248.09889729 -18788.40560158 entropy T*S EENTRO = 0.00461977 eigenvalues EBANDS = -1706.75737406 atomic energy EATOM = 24926.81574298 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2977.61232252 eV energy without entropy = 2977.60770275 energy(sigma->0) = 2977.61078260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) :-0.3732094E+04 (-0.3618164E+04) number of electron 546.0000000 magnetization augmentation part 546.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 431.76271002 Ewald energy TEWEN = -7383.13894052 -Hartree energ DENC = -15091.09917551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1340.33144413 PAW double counting = 19248.09889729 -18788.40560158 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5438.85850449 atomic energy EATOM = 24926.81574298 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -754.48183186 eV energy without entropy = -754.49342768 energy(sigma->0) = -754.48569714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 879 total energy-change (2. order) :-0.4109158E+03 (-0.4082551E+03) number of electron 546.0000000 magnetization augmentation part 546.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 431.76271002 Ewald energy TEWEN = -7383.13894052 -Hartree energ DENC = -15091.09917551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1340.33144413 PAW double counting = 19248.09889729 -18788.40560158 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5849.77425588 atomic energy EATOM = 24926.81574298 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1165.39758325 eV energy without entropy = -1165.40917906 energy(sigma->0) = -1165.40144852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 897 total energy-change (2. order) :-0.1073324E+02 (-0.1070060E+02) number of electron 546.0000000 magnetization augmentation part 546.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 431.76271002 Ewald energy TEWEN = -7383.13894052 -Hartree energ DENC = -15091.09917551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1340.33144413 PAW double counting = 19248.09889729 -18788.40560158 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5860.50749490 atomic energy EATOM = 24926.81574298 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1176.13082228 eV energy without entropy = -1176.14241809 energy(sigma->0) = -1176.13468755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 906 total energy-change (2. order) :-0.3108106E+00 (-0.3104759E+00) number of electron 546.0000057 magnetization augmentation part 31.1434596 magnetization Broyden mixing: rms(total) = 0.73819E+01 rms(broyden)= 0.73778E+01 rms(prec ) = 0.86150E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 431.76271002 Ewald energy TEWEN = -7383.13894052 -Hartree energ DENC = -15091.09917551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1340.33144413 PAW double counting = 19248.09889729 -18788.40560158 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5860.81830550 atomic energy EATOM = 24926.81574298 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1176.44163287 eV energy without entropy = -1176.45322868 energy(sigma->0) = -1176.44549814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) : 0.1284868E+03 (-0.4397513E+02) number of electron 546.0000042 magnetization augmentation part 24.2327454 magnetization Broyden mixing: rms(total) = 0.35527E+01 rms(broyden)= 0.35508E+01 rms(prec ) = 0.37968E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1104 1.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 431.76271002 Ewald energy TEWEN = -7383.13894052 -Hartree energ DENC = -16231.53329838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1414.75858704 PAW double counting = 33311.21913721 -32867.51341030 entropy T*S EENTRO = 0.03483156 eigenvalues EBANDS = -4650.36021674 atomic energy EATOM = 24926.81574298 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1047.95485713 eV energy without entropy = -1047.98968868 energy(sigma->0) = -1047.96646765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 933 total energy-change (2. order) : 0.6954469E+01 (-0.2556708E+01) number of electron 546.0000041 magnetization augmentation part 23.6481470 magnetization Broyden mixing: rms(total) = 0.16442E+01 rms(broyden)= 0.16439E+01 rms(prec ) = 0.18017E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2489 1.2489 1.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 431.76271002 Ewald energy TEWEN = -7383.13894052 -Hartree energ DENC = -16460.11420161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1431.51676125 PAW double counting = 47888.02308944 -47444.21280727 entropy T*S EENTRO = 0.03901215 eigenvalues EBANDS = -4431.69175444 atomic energy EATOM = 24926.81574298 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1041.00038799 eV energy without entropy = -1041.03940014 energy(sigma->0) = -1041.01339204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 879 total energy-change (2. order) : 0.2189004E+01 (-0.5391031E+00) number of electron 546.0000043 magnetization augmentation part 23.9055845 magnetization Broyden mixing: rms(total) = 0.65991E+00 rms(broyden)= 0.65981E+00 rms(prec ) = 0.75307E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4484 2.2125 1.0663 1.0663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 431.76271002 Ewald energy TEWEN = -7383.13894052 -Hartree energ DENC = -16585.60032862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1441.09380252 PAW double counting = 55099.55220660 -54655.69425808 entropy T*S EENTRO = 0.03932420 eigenvalues EBANDS = -4313.64164263 atomic energy EATOM = 24926.81574298 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1038.81138351 eV energy without entropy = -1038.85070771 energy(sigma->0) = -1038.82449158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) : 0.5198777E+00 (-0.1427163E+00) number of electron 546.0000042 magnetization augmentation part 23.7133038 magnetization Broyden mixing: rms(total) = 0.16704E+00 rms(broyden)= 0.16688E+00 rms(prec ) = 0.21788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 2.3133 1.2953 0.9523 0.9523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 431.76271002 Ewald energy TEWEN = -7383.13894052 -Hartree energ DENC = -16712.97401876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1449.93310876 PAW double counting = 59640.29869398 -59197.01301053 entropy T*S EENTRO = 0.02412801 eigenvalues EBANDS = -4193.99991979 atomic energy EATOM = 24926.81574298 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1038.29150585 eV energy without entropy = -1038.31563386 energy(sigma->0) = -1038.29954852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 879 total energy-change (2. order) :-0.2660150E-02 (-0.1988987E-01) number of electron 546.0000043 magnetization augmentation part 23.7316935 magnetization Broyden mixing: rms(total) = 0.97896E-01 rms(broyden)= 0.97856E-01 rms(prec ) = 0.13581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 2.2840 1.5758 1.0147 1.0147 0.9639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 431.76271002 Ewald energy TEWEN = -7383.13894052 -Hartree energ DENC = -16731.06110864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1450.86014205 PAW double counting = 59962.12880113 -59518.69766496 entropy T*S EENTRO = 0.02480898 eigenvalues EBANDS = -4176.98865706 atomic energy EATOM = 24926.81574298 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1038.29416600 eV energy without entropy = -1038.31897498 energy(sigma->0) = -1038.30243566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.4403516E-02 (-0.6899430E-02) number of electron 546.0000043 magnetization augmentation part 23.7564867 magnetization Broyden mixing: rms(total) = 0.47049E-01 rms(broyden)= 0.47023E-01 rms(prec ) = 0.76379E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4222 2.2729 2.2729 1.0705 1.0705 0.9231 0.9231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 431.76271002 Ewald energy TEWEN = -7383.13894052 -Hartree energ DENC = -16743.47393630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1451.28587662 PAW double counting = 59799.39251495 -59355.84766576 entropy T*S EENTRO = 0.02481892 eigenvalues EBANDS = -4165.11969044 atomic energy EATOM = 24926.81574298 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1038.29856951 eV energy without entropy = -1038.32338843 energy(sigma->0) = -1038.30684249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 906 total energy-change (2. order) : 0.1479244E-02 (-0.1850751E-02) number of electron 546.0000043 magnetization augmentation part 23.7492198 magnetization Broyden mixing: rms(total) = 0.23864E-01 rms(broyden)= 0.23856E-01 rms(prec ) = 0.42170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4790 2.6756 2.4590 1.1349 1.1349 0.9648 0.9921 0.9921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 431.76271002 Ewald energy TEWEN = -7383.13894052 -Hartree energ DENC = -16755.36916041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1451.75570396 PAW double counting = 59726.81423527 -59283.22674931 entropy T*S EENTRO = 0.02485636 eigenvalues EBANDS = -4153.73548863 atomic energy EATOM = 24926.81574298 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1038.29709027 eV energy without entropy = -1038.32194663 energy(sigma->0) = -1038.30537573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) ---------------------------------------