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 2024.03.25 23:02:16 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = * Si31C26O39H82, nVE 200fs, 2fs (test-1) PREC = Normal ENCUT = 400.000 IBRION = 0 NSW = 100 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 ISYM = 0 SMASS = -3 POTIM = 2 NBLOCK = 10 TEBEG = 298.0 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 = 1.11 0.77 0.73 0.32 NPAR = 4 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 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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: * Si31C26O39H82, nVE 200fs, 2fs (test-1) 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 0.169 0.186 0.013- 32 1.89 37 1.96 36 1.98 58 1.99 2 0.427 0.069 0.399- 40 1.89 33 1.93 61 1.98 82 2.03 3 0.127 0.433 0.155- 45 1.79 58 1.88 60 1.93 68 1.99 4 0.376 0.351 0.269- 34 1.79 59 1.83 60 1.89 33 1.94 5 0.160 0.144 0.507- 62 1.87 63 1.87 61 2.05 65 2.08 6 0.393 0.106 0.856- 85 1.83 36 1.87 64 1.96 74 2.06 7 0.099 0.433 0.608- 51 1.90 35 1.91 65 2.04 43 2.07 8 0.349 0.364 0.725- 66 1.87 35 1.92 67 1.96 64 2.08 9 0.176 0.667 0.007- 68 1.88 78 1.96 77 2.04 39 2.06 10 0.398 0.600 0.382- 38 1.83 59 1.91 91 1.99 70 2.02 11 0.086 0.923 0.125- 41 1.86 90 1.97 39 1.97 32 2.01 12 0.299 0.827 0.224- 40 1.89 69 1.93 38 1.96 41 2.04 13 0.424 0.594 0.863- 72 1.90 77 1.94 96 1.96 66 2.00 14 0.066 0.907 0.631- 56 1.89 76 1.91 73 2.00 63 2.02 15 0.332 0.846 0.749- 75 1.79 74 1.89 76 1.91 72 2.02 16 0.618 0.187 0.971- 85 1.83 52 1.84 79 1.95 80 2.06 17 0.921 0.068 0.391- 47 1.85 44 1.94 89 1.96 62 2.00 18 0.583 0.443 0.093- 80 1.86 34 1.87 46 1.90 86 1.99 19 0.850 0.374 0.273- 45 1.78 81 1.86 46 1.93 44 1.98 20 0.685 0.098 0.541- 83 1.77 49 1.85 82 1.93 47 2.03 21 0.894 0.062 0.889- 52 1.83 48 1.95 37 2.08 94 2.14 22 0.611 0.399 0.605- 49 1.84 84 1.85 92 1.91 67 1.99 23 0.836 0.326 0.766- 51 1.90 50 1.94 84 2.05 48 2.20 24 0.651 0.688 0.982- 96 1.83 86 1.83 88 2.02 57 2.04 25 0.924 0.635 0.351- 54 1.86 87 1.88 81 2.00 71 2.16 26 0.545 0.925 0.088- 88 1.87 53 1.96 79 2.07 69 2.12 27 0.829 0.855 0.218- 89 1.84 90 1.90 87 1.99 53 2.09 28 0.667 0.665 0.481- 55 1.76 91 1.91 54 1.99 92 1.99 29 0.911 0.564 0.903- 93 1.84 57 1.90 50 2.06 78 2.07 30 0.585 0.888 0.672- 95 1.75 55 1.79 83 1.84 75 1.99 31 0.811 0.801 0.796- 94 1.85 56 1.87 93 2.01 95 2.06 32 0.139 0.087 0.139- 163 1.09 147 1.09 1 1.89 11 2.01 33 0.422 0.192 0.288- 164 1.09 148 1.09 2 1.93 4 1.94 34 0.437 0.390 0.133- 149 1.09 165 1.09 4 1.79 18 1.87 35 0.203 0.440 0.734- 166 1.09 150 1.10 7 1.91 8 1.92 36 0.338 0.174 0.991- 151 1.09 167 1.09 6 1.87 1 1.98 37 0.063 0.120 0.900- 152 1.09 168 1.10 1 1.96 21 2.08 38 0.333 0.665 0.254- 169 1.08 153 1.10 10 1.83 12 1.96 39 0.143 0.840 0.989- 154 1.08 170 1.09 11 1.97 9 2.06 40 0.364 0.942 0.320- 107 1.09 97 1.09 117 1.10 127 1.10 12 1.89 2 1.89 41 0.126 0.837 0.253- 98 1.08 118 1.10 128 1.10 108 1.10 11 1.86 12 2.04 42 0.164 0.701 0.495- 155 1.09 171 1.09 73 1.63 71 1.67 43 1.68 70 1.69 43 0.078 0.603 0.560- 172 1.08 156 1.09 42 1.68 7 2.07 44 0.877 0.215 0.326- 129 1.09 119 1.10 99 1.10 109 1.11 17 1.94 19 1.98 45 0.984 0.404 0.204- 120 1.09 110 1.10 100 1.10 130 1.10 19 1.78 3 1.79 46 0.711 0.402 0.187- 111 1.11 131 1.11 121 1.11 101 1.11 18 1.90 19 1.93 47 0.859 0.091 0.536- 157 1.08 173 1.10 17 1.85 20 2.03 48 0.847 0.138 0.747- 174 1.08 158 1.08 21 1.95 23 2.20 49 0.645 0.250 0.564- 112 1.09 132 1.09 102 1.09 122 1.10 22 1.84 20 1.85 50 0.877 0.391 0.915- 175 1.08 159 1.09 23 1.94 29 2.06 51 0.961 0.383 0.679- 123 1.10 103 1.10 133 1.10 113 1.11 7 1.90 23 1.90 52 0.761 0.127 0.941- 134 1.10 124 1.10 114 1.11 104 1.13 21 1.83 16 1.84 53 0.650 0.867 0.206- 160 1.08 176 1.09 26 1.96 27 2.09 54 0.821 0.724 0.436- 161 1.09 177 1.09 25 1.86 28 1.99 55 0.631 0.771 0.583- 105 1.10 135 1.10 125 1.11 115 1.11 28 1.76 30 1.79 56 0.930 0.859 0.706- 136 1.09 116 1.09 106 1.09 126 1.10 31 1.87 14 1.89 57 0.820 0.648 0.008- 162 1.08 178 1.09 29 1.90 24 2.04 58 0.140 0.354 0.014- 3 1.88 1 1.99 59 0.447 0.443 0.376- 4 1.83 10 1.91 60 0.215 0.367 0.278- 4 1.89 3 1.93 61 0.329 0.102 0.535- 2 1.98 5 2.05 62 0.093 0.066 0.384- 137 1.03 142 1.05 5 1.87 17 2.00 63 0.068 0.081 0.622- 5 1.87 14 2.02 64 0.324 0.187 0.726- 6 1.96 8 2.08 65 0.146 0.321 0.482- 7 2.04 5 2.08 66 0.417 0.423 0.858- 8 1.87 13 2.00 67 0.442 0.422 0.596- 8 1.96 22 1.99 68 0.135 0.604 0.150- 9 1.88 3 1.99 69 0.373 0.866 0.080- 12 1.93 26 2.12 70 0.274 0.606 0.503- 42 1.69 10 2.02 71 0.108 0.651 0.373- 42 1.67 25 2.16 72 0.354 0.674 0.740- 13 1.90 15 2.02 73 0.070 0.805 0.493- 42 1.63 14 2.00 74 0.384 0.930 0.878- 143 1.03 138 1.05 15 1.89 6 2.06 75 0.418 0.910 0.640- 15 1.79 30 1.99 76 0.169 0.867 0.754- 14 1.91 15 1.91 77 0.350 0.647 0.003- 13 1.94 9 2.04 78 0.087 0.586 0.890- 9 1.96 29 2.07 79 0.546 0.103 0.097- 16 1.95 26 2.07 80 0.615 0.363 0.958- 18 1.86 16 2.06 81 0.863 0.480 0.392- 19 1.86 25 2.00 82 0.595 0.026 0.422- 20 1.93 2 2.03 83 0.659 0.028 0.673- 20 1.77 30 1.84 84 0.678 0.401 0.749- 22 1.85 23 2.05 85 0.546 0.139 0.840- 16 1.83 6 1.83 86 0.569 0.614 0.094- 24 1.83 18 1.99 87 0.880 0.692 0.206- 25 1.88 27 1.99 88 0.622 0.859 0.963- 26 1.87 24 2.02 89 0.859 0.914 0.362- 27 1.84 17 1.96 90 0.918 0.941 0.110- 144 0.99 139 1.05 27 1.90 11 1.97 91 0.540 0.694 0.380- 28 1.91 10 1.99 92 0.700 0.500 0.509- 145 1.05 140 1.05 22 1.91 28 1.99 93 0.842 0.632 0.777- 29 1.84 31 2.01 94 0.869 0.882 0.921- 141 1.05 146 1.06 31 1.85 21 2.14 95 0.637 0.835 0.803- 30 1.75 31 2.06 96 0.590 0.625 0.851- 24 1.83 13 1.96 97 0.426 0.958 0.252- 40 1.09 98 0.141 0.917 0.298- 41 1.08 99 0.967 0.225 0.297- 44 1.10 100 0.993 0.477 0.264- 45 1.10 101 0.766 0.401 0.109- 46 1.11 102 0.610 0.221 0.646- 49 1.09 103 0.003 0.300 0.697- 51 1.10 104 0.765 0.082 0.026- 52 1.13 105 0.541 0.763 0.556- 55 1.10 106 0.970 0.890 0.786- 56 1.09 107 0.297 0.999 0.288- 40 1.09 108 0.139 0.786 0.332- 41 1.10 109 0.784 0.202 0.345- 44 1.11 110 0.023 0.339 0.260- 45 1.10 111 0.720 0.495 0.205- 46 1.11 112 0.730 0.268 0.597- 49 1.09 113 0.929 0.348 0.596- 51 1.11 114 0.762 0.181 0.862- 52 1.11 115 0.617 0.705 0.651- 55 1.11 116 0.967 0.772 0.709- 56 1.09 117 0.308 0.919 0.393- 40 1.10 118 0.035 0.835 0.278- 41 1.10 119 0.855 0.176 0.243- 44 1.10 120 0.968 0.338 0.140- 45 1.09 121 0.659 0.393 0.267- 46 1.11 122 0.559 0.242 0.525- 49 1.10 123 0.993 0.427 0.757- 51 1.10 124 0.807 0.197 0.987- 52 1.10 125 0.656 0.835 0.517- 55 1.11 126 0.888 0.837 0.625- 56 1.10 127 0.424 0.881 0.359- 40 1.10 128 0.117 0.759 0.200- 41 1.10 129 0.889 0.250 0.412- 44 1.09 130 0.946 0.463 0.140- 45 1.10 131 0.692 0.309 0.175- 46 1.11 132 0.675 0.271 0.478- 49 1.09 133 0.912 0.461 0.657- 51 1.10 134 0.717 0.053 0.905- 52 1.10 135 0.719 0.775 0.618- 55 1.10 136 0.887 0.942 0.696- 56 1.09 137 0.121 0.982 0.386- 62 1.03 138 0.467 0.900 0.898- 74 1.05 139 0.897 0.028 0.119- 90 1.05 140 0.785 0.497 0.543- 92 1.05 141 0.948 0.845 0.945- 94 1.05 142 0.120 0.104 0.306- 62 1.05 143 0.331 0.913 0.947- 74 1.03 144 0.897 0.917 0.031- 90 0.99 145 0.703 0.461 0.428- 92 1.05 146 0.809 0.873 0.989- 94 1.06 147 0.053 0.100 0.105- 32 1.09 148 0.330 0.181 0.302- 33 1.09 149 0.435 0.475 0.173- 34 1.09 150 0.158 0.404 0.809- 35 1.10 151 0.372 0.124 0.063- 36 1.09 152 0.017 0.199 0.920- 37 1.09 153 0.263 0.679 0.316- 38 1.10 154 0.221 0.881 0.961- 39 1.08 155 0.223 0.754 0.447- 42 1.09 156 0.142 0.614 0.628- 43 1.09 157 0.886 0.022 0.592- 47 1.08 158 0.763 0.106 0.723- 48 1.08 159 0.805 0.378 0.974- 50 1.09 160 0.666 0.804 0.140- 53 1.08 161 0.846 0.660 0.500- 54 1.09 162 0.828 0.710 0.939- 57 1.08 163 0.218 0.048 0.106- 32 1.09 164 0.482 0.230 0.349- 33 1.09 165 0.488 0.314 0.151- 34 1.09 166 0.220 0.530 0.752- 35 1.09 167 0.374 0.260 0.996- 36 1.09 168 0.072 0.044 0.956- 37 1.10 169 0.420 0.699 0.247- 38 1.08 170 0.080 0.850 0.920- 39 1.09 171 0.189 0.735 0.579- 42 1.09 172 0.086 0.564 0.476- 43 1.08 173 0.893 0.173 0.569- 47 1.10 174 0.908 0.117 0.680- 48 1.08 175 0.952 0.347 0.948- 50 1.08 176 0.671 0.959 0.209- 53 1.09 177 0.778 0.723 0.352- 54 1.09 178 0.782 0.562 0.018- 57 1.09 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1573.0377 direct lattice vectors reciprocal lattice vectors 11.630000000 0.000000000 0.000000000 0.085984523 0.000000000 0.000000000 0.000000000 11.630000000 0.000000000 0.000000000 0.085984523 0.000000000 0.000000000 0.000000000 11.630000000 0.000000000 0.000000000 0.085984523 length of vectors 11.630000000 11.630000000 11.630000000 0.085984523 0.085984523 0.085984523 position of ions in fractional coordinates (direct lattice) 0.169172120 0.185767680 0.012513930 0.426895650 0.068740310 0.399285670 0.126814800 0.433028900 0.154585000 0.376344310 0.351121670 0.268994940 0.160466270 0.144048570 0.506969220 0.392921090 0.105835170 0.856253060 0.099023650 0.432970250 0.608097720 0.349325190 0.363779020 0.724994590 0.176058590 0.667428140 0.007407320 0.397699690 0.600131020 0.381662820 0.085689960 0.923408830 0.124808930 0.299177860 0.827444080 0.224166810 0.424336320 0.594404430 0.863427930 0.066431880 0.907093530 0.631293510 0.331697270 0.845699520 0.749240210 0.618073190 0.186896260 0.971037570 0.920900340 0.067526630 0.390882170 0.583224630 0.442843940 0.093006110 0.850395560 0.373772540 0.272675130 0.685448600 0.098369100 0.540825140 0.894153520 0.061609710 0.889228070 0.611368750 0.399479760 0.604595690 0.835662860 0.325715960 0.766440470 0.650575700 0.688046170 0.982377940 0.923714610 0.635499910 0.351147160 0.544821990 0.925145840 0.087734590 0.829361080 0.855471300 0.217935920 0.666865510 0.665454250 0.481268790 0.911407760 0.563915770 0.902610490 0.585119070 0.887776300 0.672247370 0.810969270 0.801053200 0.796415150 0.139482520 0.086990650 0.138569920 0.421960230 0.191547330 0.288183660 0.436602880 0.390363020 0.132985190 0.203127990 0.439548420 0.734485470 0.337798240 0.173551100 0.991200000 0.062752850 0.119876270 0.900053720 0.333073630 0.664991300 0.253795540 0.143431750 0.840110150 0.988646600 0.363500040 0.941520030 0.320000400 0.126183600 0.836710300 0.253153110 0.163620620 0.700525920 0.495288090 0.078485540 0.603314330 0.560149420 0.876784470 0.214700120 0.326188200 0.983997720 0.404100020 0.204396650 0.710579450 0.402018090 0.187433470 0.859386300 0.091109350 0.535989840 0.846704910 0.137918180 0.747341810 0.644627920 0.250471970 0.563941310 0.876751440 0.390503050 0.914541180 0.961121960 0.382945450 0.679085320 0.761416750 0.127486680 0.941022580 0.650303090 0.867488510 0.206113140 0.820837340 0.723532880 0.435744810 0.631477780 0.771304370 0.582950550 0.930222740 0.859071380 0.706149910 0.819735550 0.647918710 0.008419260 0.139729990 0.353988510 0.014291730 0.447043290 0.443375470 0.375516650 0.215107740 0.366768830 0.277942390 0.329159730 0.101777240 0.534626810 0.093014320 0.065849760 0.383796430 0.067503300 0.080646780 0.622178790 0.323717510 0.186589280 0.725705450 0.145828550 0.320773300 0.481825380 0.416708380 0.422634520 0.858255290 0.441800650 0.421557900 0.596294030 0.135014630 0.603658710 0.150030600 0.372735780 0.866336630 0.080123920 0.273579260 0.606209180 0.503062150 0.107847450 0.651040930 0.372571910 0.353577880 0.673653200 0.739661320 0.070051250 0.804746670 0.493378910 0.384288630 0.929804660 0.877565940 0.418490840 0.910375400 0.639554820 0.168722640 0.867410700 0.753551030 0.349920710 0.646723850 0.002768020 0.087142010 0.586491240 0.889635350 0.546263030 0.102963540 0.097397820 0.614739470 0.363250530 0.958055490 0.862753740 0.479819620 0.391966740 0.594765490 0.025672700 0.422460090 0.659036700 0.027846030 0.672898290 0.677510720 0.400637680 0.748976590 0.545908770 0.139314900 0.839780570 0.568518460 0.613626030 0.094092470 0.880266840 0.692231830 0.205682760 0.621610530 0.858533290 0.962907910 0.858582560 0.913569400 0.362082650 0.917987270 0.940961880 0.110174540 0.540489880 0.694373120 0.380407830 0.700255730 0.499928750 0.509435360 0.841699480 0.631633050 0.777289780 0.869021670 0.882217550 0.920679880 0.637364960 0.834684170 0.802925070 0.589821690 0.625471090 0.851487440 0.426058780 0.958268710 0.251783710 0.141397070 0.916759430 0.297588630 0.966580810 0.224786670 0.297275230 0.992533940 0.476632220 0.264430670 0.765691000 0.401284950 0.109318190 0.610195040 0.221113060 0.646182580 0.002860690 0.299898250 0.697165130 0.765479770 0.081856660 0.026313480 0.541212180 0.762581590 0.556389020 0.969669880 0.890419310 0.785615000 0.296774970 0.999357600 0.288321390 0.138929820 0.786146140 0.331993870 0.784288770 0.201895390 0.345449380 0.023378120 0.339418300 0.260380080 0.720160520 0.495028060 0.205368920 0.730068220 0.267747520 0.597203890 0.929418590 0.348457120 0.596324440 0.761731730 0.180785700 0.862097590 0.616900030 0.705225590 0.650533490 0.966785190 0.772470420 0.708891300 0.307939830 0.918850460 0.392643760 0.035102420 0.834996500 0.277977210 0.855481090 0.176233450 0.242814370 0.968390460 0.337547510 0.139698040 0.658528270 0.393110970 0.267017470 0.558937450 0.242256880 0.525217560 0.992514700 0.426671110 0.756551930 0.806859880 0.197098800 0.986650160 0.655998710 0.835365420 0.516868560 0.888103380 0.837498120 0.624613520 0.424087760 0.880519860 0.359131370 0.117073110 0.759388600 0.199638590 0.888936740 0.249908870 0.412477770 0.946428020 0.462988220 0.140325020 0.691809170 0.309499880 0.174510390 0.674758750 0.271303970 0.477744670 0.911555760 0.460707070 0.656604020 0.716831890 0.052986050 0.904558240 0.719190590 0.775428820 0.618279210 0.887493790 0.941942070 0.695963850 0.120799400 0.981563260 0.386451360 0.467086580 0.900396430 0.897755920 0.897410840 0.028102840 0.119014130 0.784534010 0.496877900 0.542683820 0.947713260 0.845156050 0.945325490 0.119946150 0.103724350 0.306443510 0.331215140 0.912965740 0.946984630 0.896894890 0.916572570 0.031377920 0.703184650 0.460992860 0.428188310 0.808694010 0.872726740 0.988548420 0.052749450 0.099991280 0.105300530 0.329757170 0.180725540 0.301801980 0.434598890 0.474930970 0.173092400 0.157828620 0.404475520 0.809485950 0.371811280 0.124238820 0.063047330 0.017243770 0.198937240 0.920091150 0.263206640 0.678977730 0.315510270 0.221489260 0.881235950 0.960638390 0.222850660 0.754401050 0.446823680 0.141990730 0.614079040 0.628496680 0.886411780 0.021814810 0.592044150 0.762581070 0.105707420 0.723242280 0.805123930 0.378488240 0.973618750 0.665578670 0.804009160 0.139519810 0.845980030 0.659919120 0.499533260 0.827930080 0.709561210 0.938939510 0.218063480 0.047893120 0.105672210 0.481743840 0.229837950 0.348952770 0.487564110 0.313829440 0.151479840 0.219579620 0.530394490 0.751768980 0.373643970 0.259856000 0.995957400 0.071573190 0.044320990 0.955611220 0.419620950 0.698759390 0.246918220 0.079995360 0.849942030 0.920162440 0.188861730 0.734625680 0.579222510 0.086167300 0.563830200 0.476467890 0.893346910 0.172577330 0.569100330 0.908168620 0.117083330 0.680459910 0.951761940 0.346637590 0.947583110 0.671356630 0.959006230 0.209164330 0.778354590 0.723063370 0.352201810 0.781747610 0.562326320 0.018030550 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 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Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.042992261 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.042992261 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.042992261 0.000000000 0.000000000 0.500000000 Length of vectors 0.042992261 0.042992261 0.042992261 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.042992 0.000000 0.000000 1.000000 0.000000 0.042992 0.000000 1.000000 0.000000 0.000000 0.042992 1.000000 0.042992 0.042992 0.000000 1.000000 0.000000 0.042992 0.042992 1.000000 0.042992 0.000000 0.042992 1.000000 0.042992 0.042992 0.042992 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 364 number of dos NEDOS = 301 number of ions NIONS = 178 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 216000 max r-space proj IRMAX = 1563 max aug-charges IRDMAX= 4790 dimension x,y,z NGX = 60 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120 support grid NGXF= 120 NGYF= 120 NGZF= 120 ions per type = 31 26 39 82 NGX,Y,Z is equivalent to a cutoff of 8.58, 8.58, 8.58 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.15, 17.15, 17.15 a.u. SYSTEM = unknown system POSCAR = * Si31C26O39H82, nVE 200fs, 2fs (test-1) 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. 18.97 18.97 18.97*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 = 10; KBLOCK = 1 inner block; outer block IBRION = 0 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 12 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 2.0000 time-step for ionic-motion TEIN = 298.0 initial temperature TEBEG = 298.0; TEEND = 298.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.31E+46 mass= -0.309E-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 = 544.0000 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 = 0.69E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 8.84 59.64 Fermi-wavevector in a.u.,A,eV,Ry = 1.149110 2.171502 17.965849 1.320453 Thomas-Fermi vector in A = 2.285781 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 -------------------------------------------------------------------------------------------------------- molecular dynamics for ions using a microcanonical ensemble 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 92 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 : 1573.04 direct lattice vectors reciprocal lattice vectors 11.630000000 0.000000000 0.000000000 0.085984523 0.000000000 0.000000000 0.000000000 11.630000000 0.000000000 0.000000000 0.085984523 0.000000000 0.000000000 0.000000000 11.630000000 0.000000000 0.000000000 0.085984523 length of vectors 11.630000000 11.630000000 11.630000000 0.085984523 0.085984523 0.085984523 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.04299226 0.00000000 0.00000000 0.125 0.00000000 0.04299226 0.00000000 0.125 0.00000000 0.00000000 0.04299226 0.125 0.04299226 0.04299226 0.00000000 0.125 0.00000000 0.04299226 0.04299226 0.125 0.04299226 0.00000000 0.04299226 0.125 0.04299226 0.04299226 0.04299226 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.16917212 0.18576768 0.01251393 0.42689565 0.06874031 0.39928567 0.12681480 0.43302890 0.15458500 0.37634431 0.35112167 0.26899494 0.16046627 0.14404857 0.50696922 0.39292109 0.10583517 0.85625306 0.09902365 0.43297025 0.60809772 0.34932519 0.36377902 0.72499459 0.17605859 0.66742814 0.00740732 0.39769969 0.60013102 0.38166282 0.08568996 0.92340883 0.12480893 0.29917786 0.82744408 0.22416681 0.42433632 0.59440443 0.86342793 0.06643188 0.90709353 0.63129351 0.33169727 0.84569952 0.74924021 0.61807319 0.18689626 0.97103757 0.92090034 0.06752663 0.39088217 0.58322463 0.44284394 0.09300611 0.85039556 0.37377254 0.27267513 0.68544860 0.09836910 0.54082514 0.89415352 0.06160971 0.88922807 0.61136875 0.39947976 0.60459569 0.83566286 0.32571596 0.76644047 0.65057570 0.68804617 0.98237794 0.92371461 0.63549991 0.35114716 0.54482199 0.92514584 0.08773459 0.82936108 0.85547130 0.21793592 0.66686551 0.66545425 0.48126879 0.91140776 0.56391577 0.90261049 0.58511907 0.88777630 0.67224737 0.81096927 0.80105320 0.79641515 0.13948252 0.08699065 0.13856992 0.42196023 0.19154733 0.28818366 0.43660288 0.39036302 0.13298519 0.20312799 0.43954842 0.73448547 0.33779824 0.17355110 0.99120000 0.06275285 0.11987627 0.90005372 0.33307363 0.66499130 0.25379554 0.14343175 0.84011015 0.98864660 0.36350004 0.94152003 0.32000040 0.12618360 0.83671030 0.25315311 0.16362062 0.70052592 0.49528809 0.07848554 0.60331433 0.56014942 0.87678447 0.21470012 0.32618820 0.98399772 0.40410002 0.20439665 0.71057945 0.40201809 0.18743347 0.85938630 0.09110935 0.53598984 0.84670491 0.13791818 0.74734181 0.64462792 0.25047197 0.56394131 0.87675144 0.39050305 0.91454118 0.96112196 0.38294545 0.67908532 0.76141675 0.12748668 0.94102258 0.65030309 0.86748851 0.20611314 0.82083734 0.72353288 0.43574481 0.63147778 0.77130437 0.58295055 0.93022274 0.85907138 0.70614991 0.81973555 0.64791871 0.00841926 0.13972999 0.35398851 0.01429173 0.44704329 0.44337547 0.37551665 0.21510774 0.36676883 0.27794239 0.32915973 0.10177724 0.53462681 0.09301432 0.06584976 0.38379643 0.06750330 0.08064678 0.62217879 0.32371751 0.18658928 0.72570545 0.14582855 0.32077330 0.48182538 0.41670838 0.42263452 0.85825529 0.44180065 0.42155790 0.59629403 0.13501463 0.60365871 0.15003060 0.37273578 0.86633663 0.08012392 0.27357926 0.60620918 0.50306215 0.10784745 0.65104093 0.37257191 0.35357788 0.67365320 0.73966132 0.07005125 0.80474667 0.49337891 0.38428863 0.92980466 0.87756594 0.41849084 0.91037540 0.63955482 0.16872264 0.86741070 0.75355103 0.34992071 0.64672385 0.00276802 0.08714201 0.58649124 0.88963535 0.54626303 0.10296354 0.09739782 0.61473947 0.36325053 0.95805549 0.86275374 0.47981962 0.39196674 0.59476549 0.02567270 0.42246009 0.65903670 0.02784603 0.67289829 0.67751072 0.40063768 0.74897659 0.54590877 0.13931490 0.83978057 0.56851846 0.61362603 0.09409247 0.88026684 0.69223183 0.20568276 0.62161053 0.85853329 0.96290791 0.85858256 0.91356940 0.36208265 0.91798727 0.94096188 0.11017454 0.54048988 0.69437312 0.38040783 0.70025573 0.49992875 0.50943536 0.84169948 0.63163305 0.77728978 0.86902167 0.88221755 0.92067988 0.63736496 0.83468417 0.80292507 0.58982169 0.62547109 0.85148744 0.42605878 0.95826871 0.25178371 0.14139707 0.91675943 0.29758863 0.96658081 0.22478667 0.29727523 0.99253394 0.47663222 0.26443067 0.76569100 0.40128495 0.10931819 0.61019504 0.22111306 0.64618258 0.00286069 0.29989825 0.69716513 0.76547977 0.08185666 0.02631348 0.54121218 0.76258159 0.55638902 0.96966988 0.89041931 0.78561500 0.29677497 0.99935760 0.28832139 0.13892982 0.78614614 0.33199387 0.78428877 0.20189539 0.34544938 0.02337812 0.33941830 0.26038008 0.72016052 0.49502806 0.20536892 0.73006822 0.26774752 0.59720389 0.92941859 0.34845712 0.59632444 0.76173173 0.18078570 0.86209759 0.61690003 0.70522559 0.65053349 0.96678519 0.77247042 0.70889130 0.30793983 0.91885046 0.39264376 0.03510242 0.83499650 0.27797721 0.85548109 0.17623345 0.24281437 0.96839046 0.33754751 0.13969804 0.65852827 0.39311097 0.26701747 0.55893745 0.24225688 0.52521756 0.99251470 0.42667111 0.75655193 0.80685988 0.19709880 0.98665016 0.65599871 0.83536542 0.51686856 0.88810338 0.83749812 0.62461352 0.42408776 0.88051986 0.35913137 0.11707311 0.75938860 0.19963859 0.88893674 0.24990887 0.41247777 0.94642802 0.46298822 0.14032502 0.69180917 0.30949988 0.17451039 0.67475875 0.27130397 0.47774467 0.91155576 0.46070707 0.65660402 0.71683189 0.05298605 0.90455824 0.71919059 0.77542882 0.61827921 0.88749379 0.94194207 0.69596385 0.12079940 0.98156326 0.38645136 0.46708658 0.90039643 0.89775592 0.89741084 0.02810284 0.11901413 0.78453401 0.49687790 0.54268382 0.94771326 0.84515605 0.94532549 0.11994615 0.10372435 0.30644351 0.33121514 0.91296574 0.94698463 0.89689489 0.91657257 0.03137792 0.70318465 0.46099286 0.42818831 0.80869401 0.87272674 0.98854842 0.05274945 0.09999128 0.10530053 0.32975717 0.18072554 0.30180198 0.43459889 0.47493097 0.17309240 0.15782862 0.40447552 0.80948595 0.37181128 0.12423882 0.06304733 0.01724377 0.19893724 0.92009115 0.26320664 0.67897773 0.31551027 0.22148926 0.88123595 0.96063839 0.22285066 0.75440105 0.44682368 0.14199073 0.61407904 0.62849668 0.88641178 0.02181481 0.59204415 0.76258107 0.10570742 0.72324228 0.80512393 0.37848824 0.97361875 0.66557867 0.80400916 0.13951981 0.84598003 0.65991912 0.49953326 0.82793008 0.70956121 0.93893951 0.21806348 0.04789312 0.10567221 0.48174384 0.22983795 0.34895277 0.48756411 0.31382944 0.15147984 0.21957962 0.53039449 0.75176898 0.37364397 0.25985600 0.99595740 0.07157319 0.04432099 0.95561122 0.41962095 0.69875939 0.24691822 0.07999536 0.84994203 0.92016244 0.18886173 0.73462568 0.57922251 0.08616730 0.56383020 0.47646789 0.89334691 0.17257733 0.56910033 0.90816862 0.11708333 0.68045991 0.95176194 0.34663759 0.94758311 0.67135663 0.95900623 0.20916433 0.77835459 0.72306337 0.35220181 0.78174761 0.56232632 0.01803055 position of ions in cartesian coordinates (Angst): 1.96747176 2.16047812 0.14553701 4.96479641 0.79944981 4.64369234 1.47485612 5.03612611 1.79782355 4.37688433 4.08354502 3.12841115 1.86622272 1.67528487 5.89605203 4.56967228 1.23086303 9.95822309 1.15164505 5.03544401 7.07217648 4.06265196 4.23075000 8.43168708 2.04756140 7.76218927 0.08614713 4.62524739 6.97952376 4.43873860 0.99657423 10.73924469 1.45152786 3.47943851 9.62317465 2.60706000 4.93503140 6.91292352 10.04166683 0.77260276 10.54949775 7.34194352 3.85763925 9.83548542 8.71366364 7.18819120 2.17360350 11.29316694 10.71007095 0.78533471 4.54595964 6.78290245 5.15027502 1.08166106 9.89010036 4.34697464 3.17121176 7.97176722 1.14403263 6.28979638 10.39900544 0.71652093 10.34172245 7.11021856 4.64594961 7.03144787 9.71875906 3.78807661 8.91370267 7.56619539 8.00197696 11.42505544 10.74280091 7.39086395 4.08384147 6.33627974 10.75944612 1.02035328 9.64546936 9.94913122 2.53459475 7.75564588 7.73923293 5.59715603 10.59967225 6.55834041 10.49736000 6.80493478 10.32483837 7.81823691 9.43157261 9.31624872 9.26230819 1.62218171 1.01170126 1.61156817 4.90739747 2.22769545 3.35157597 5.07769149 4.53992192 1.54661776 2.36237852 5.11194812 8.54206602 3.92859353 2.01839929 11.52765600 0.72981565 1.39416102 10.46762476 3.87364632 7.73384882 2.95164213 1.66811125 9.77048104 11.49795996 4.22750547 10.94987795 3.72160465 1.46751527 9.73094079 2.94417067 1.90290781 8.14711645 5.76020049 0.91278683 7.01654566 6.51453775 10.19700339 2.49696240 3.79356877 11.44389348 4.69968323 2.37713304 8.26403900 4.67547039 2.17985126 9.99466267 1.05960174 6.23356184 9.84717810 1.60398843 8.69158525 7.49702271 2.91298901 6.55863744 10.19661925 4.54155047 10.63611392 11.17784839 4.45365558 7.89776227 8.85527680 1.48267009 10.94409261 7.56302494 10.08889137 2.39709582 9.54633826 8.41468739 5.06771214 7.34408658 8.97026982 6.77971490 10.81849047 9.99100015 8.21252345 9.53352445 7.53529460 0.09791599 1.62505978 4.11688637 0.16621282 5.19911346 5.15645672 4.36725864 2.50170302 4.26552149 3.23247000 3.82812766 1.18366930 6.21770980 1.08175654 0.76583271 4.46355248 0.78506338 0.93792205 7.23593933 3.76483464 2.17003333 8.43995438 1.69598604 3.73059348 5.60362917 4.84631846 4.91523947 9.98150902 5.13814156 4.90271838 6.93489957 1.57022015 7.02055080 1.74485588 4.33491712 10.07549501 0.93184119 3.18172679 7.05021276 5.85061280 1.25426584 7.57160602 4.33301131 4.11211074 7.83458672 8.60226115 0.81469604 9.35920377 5.73799672 4.46927677 10.81362820 10.20609188 4.86704847 10.58766590 7.43802256 1.96224430 10.08798644 8.76379848 4.06957786 7.52139838 0.03219207 1.01346158 6.82089312 10.34645912 6.35303904 1.19746597 1.13273665 7.14942004 4.22460366 11.14218535 10.03382600 5.58030218 4.55857319 6.91712265 0.29857350 4.91321085 7.66459682 0.32384933 7.82580711 7.87944967 4.65941622 8.71059774 6.34891900 1.62023229 9.76664803 6.61186969 7.13647073 1.09429543 10.23750335 8.05065618 2.39209050 7.22933046 9.98474216 11.19861899 9.98531517 10.62481212 4.21102122 10.67619195 10.94338666 1.28132990 6.28589730 8.07555939 4.42414306 8.14397414 5.81417136 5.92473324 9.78896495 7.34589237 9.03988014 10.10672202 10.26019011 10.70750700 7.41255448 9.70737690 9.33801856 6.85962625 7.27422878 9.90279893 4.95506361 11.14466510 2.92824455 1.64444792 10.66191217 3.46095577 11.24133482 2.61426897 3.45731092 11.54316972 5.54323272 3.07532869 8.90498633 4.66694397 1.27137055 7.09656832 2.57154489 7.51510341 0.03326982 3.48781665 8.10803046 8.90252973 0.95199296 0.30602577 6.29429765 8.86882389 6.47080430 11.27726070 10.35557658 9.13670245 3.45149290 11.62252889 3.35317777 1.61575381 9.14287961 3.86108871 9.12127840 2.34804339 4.01757629 0.27188754 3.94743483 3.02822033 8.37546685 5.75717634 2.38844054 8.49069340 3.11390366 6.94548124 10.80913820 4.05255631 6.93525324 8.85894002 2.10253769 10.02619497 7.17454735 8.20177361 7.56570449 11.24371176 8.98383098 8.24440582 3.58134022 10.68623085 4.56644693 0.40824114 9.71100930 3.23287495 9.94924508 2.04959502 2.82393112 11.26238105 3.92567754 1.62468821 7.65868378 4.57188058 3.10541318 6.50044254 2.81744751 6.10828022 11.54294596 4.96218501 8.79869895 9.38378040 2.29225904 11.47474136 7.62926500 9.71529983 6.01118135 10.32864231 9.74010314 7.26425524 4.93214065 10.24044597 4.17669783 1.36156027 8.83168942 2.32179680 10.33833429 2.90644016 4.79711647 11.00695787 5.38455300 1.63197998 8.04574065 3.59948360 2.02955584 7.84744426 3.15526517 5.55617051 10.60139349 5.35802322 7.63630475 8.33675488 0.61622776 10.52001233 8.36418656 9.01823718 7.19058721 10.32155278 10.95478627 8.09405958 1.40489702 11.41558071 4.49442932 5.43221693 10.47161048 10.44090135 10.43688807 0.32683603 1.38413433 9.12413054 5.77868998 6.31141283 11.02190521 9.82916486 10.99413545 1.39497372 1.20631419 3.56393802 3.85203208 10.61779156 11.01343125 10.43088757 10.65973899 0.36492521 8.17803748 5.36134696 4.97983005 9.40511134 10.14981199 11.49681812 0.61347610 1.16289859 1.22464516 3.83507589 2.10183803 3.50995703 5.05438509 5.52344718 2.01306461 1.83554685 4.70405030 9.41432160 4.32416519 1.44489748 0.73324045 0.20054505 2.31364010 10.70066007 3.06109322 7.89651100 3.66938444 2.57592009 10.24877410 11.17222448 2.59175318 8.77368421 5.19655940 1.65135219 7.14173924 7.30941639 10.30896900 0.25370624 6.88547346 8.86881784 1.22937729 8.41130772 9.36359131 4.40181823 11.32318606 7.74067993 9.35062653 1.62261539 9.83874775 7.67485937 5.80957181 9.62882683 8.25219687 10.91986650 2.53607827 0.55699699 1.22896780 5.60268086 2.67301536 4.05832072 5.67037060 3.64983639 1.76171054 2.55371098 6.16848792 8.74307324 4.34547937 3.02212528 11.58298456 0.83239620 0.51545311 11.11375849 4.88019165 8.12657171 2.87165890 0.93034604 9.88482581 10.70148918 2.19646192 8.54369666 6.73635779 1.00212570 6.55734523 5.54132156 10.38962456 2.00707435 6.61863684 10.56200105 1.36167913 7.91374875 11.06899136 4.03139517 11.02039157 7.80787761 11.15324245 2.43258116 9.05226388 8.40922699 4.09610705 9.09172470 6.53985510 0.20969530 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 28425 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 28566 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 28566 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 28566 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 28596 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 28596 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 28596 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 28576 maximum and minimum number of plane-waves per node : 28596 28425 maximum number of plane-waves: 28596 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 18 IXMIN= -19 IYMIN= -19 IZMIN= -19 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 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 450409. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 17220. kBytes fftplans : 15609. kBytes grid : 40204. kBytes one-center: 546. kBytes wavefun : 346830. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 37 (NGX =120 NGY =120 NGZ =120) gives a total of 50653 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 544.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1479 Maximum index for augmentation-charges 1147 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.152 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.2314211E+04 (-0.2253696E+05) number of electron 544.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -7876.22890669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1352.59126565 PAW double counting = 19243.83084242 -18784.11979114 entropy T*S EENTRO = 0.01642890 eigenvalues EBANDS = -317.27015199 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2314.21106587 eV energy without entropy = 2314.19463697 energy(sigma->0) = 2314.20558957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 7056 total energy-change (2. order) :-0.2999937E+04 (-0.2860384E+04) number of electron 544.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -7876.22890669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1352.59126565 PAW double counting = 19243.83084242 -18784.11979114 entropy T*S EENTRO = 0.01460535 eigenvalues EBANDS = -3317.20532335 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -685.72592905 eV energy without entropy = -685.74053440 energy(sigma->0) = -685.73079750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.2753106E+03 (-0.2692071E+03) number of electron 544.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -7876.22890669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1352.59126565 PAW double counting = 19243.83084242 -18784.11979114 entropy T*S EENTRO = 0.03365144 eigenvalues EBANDS = -3592.53497360 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -961.03653320 eV energy without entropy = -961.07018464 energy(sigma->0) = -961.04775035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 7384 total energy-change (2. order) :-0.8007666E+01 (-0.7936411E+01) number of electron 544.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -7876.22890669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1352.59126565 PAW double counting = 19243.83084242 -18784.11979114 entropy T*S EENTRO = 0.04086799 eigenvalues EBANDS = -3600.54985566 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -969.04419872 eV energy without entropy = -969.08506670 energy(sigma->0) = -969.05782138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 7112 total energy-change (2. order) :-0.1912999E+00 (-0.1907889E+00) number of electron 543.9999917 magnetization Broyden mixing: rms(total) = 0.62177E+01 rms(broyden)= 0.62128E+01 rms(prec ) = 0.80515E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -7876.22890669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1352.59126565 PAW double counting = 19243.83084242 -18784.11979114 entropy T*S EENTRO = 0.04149091 eigenvalues EBANDS = -3600.74177846 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -969.23549860 eV energy without entropy = -969.27698951 energy(sigma->0) = -969.24932890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 6768 total energy-change (2. order) : 0.1120443E+03 (-0.4082094E+02) number of electron 543.9999933 magnetization Broyden mixing: rms(total) = 0.31170E+01 rms(broyden)= 0.31134E+01 rms(prec ) = 0.35234E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -8762.83986293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1412.48532142 PAW double counting = 28242.69760425 -27792.85765275 entropy T*S EENTRO = -0.02391520 eigenvalues EBANDS = -2652.04411310 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -857.19123961 eV energy without entropy = -857.16732440 energy(sigma->0) = -857.18326787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 7280 total energy-change (2. order) : 0.3650306E+01 (-0.4817098E+01) number of electron 543.9999928 magnetization Broyden mixing: rms(total) = 0.15213E+01 rms(broyden)= 0.15206E+01 rms(prec ) = 0.18593E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -8734.34945427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1412.72318958 PAW double counting = 34628.41669689 -34174.61626201 entropy T*S EENTRO = 0.01726213 eigenvalues EBANDS = -2681.12374494 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -853.54093391 eV energy without entropy = -853.55819603 energy(sigma->0) = -853.54668795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 7488 total energy-change (2. order) : 0.1007740E+01 (-0.1090973E+01) number of electron 543.9999935 magnetization Broyden mixing: rms(total) = 0.94409E+00 rms(broyden)= 0.94360E+00 rms(prec ) = 0.12141E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -8824.91529786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1419.17149505 PAW double counting = 38808.85425797 -38354.88445754 entropy T*S EENTRO = -0.00554929 eigenvalues EBANDS = -2596.14502102 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -852.53319399 eV energy without entropy = -852.52764469 energy(sigma->0) = -852.53134422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 7208 total energy-change (2. order) : 0.6723143E+00 (-0.2562570E+00) number of electron 543.9999931 magnetization Broyden mixing: rms(total) = 0.47033E+00 rms(broyden)= 0.47006E+00 rms(prec ) = 0.57126E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -8858.26872598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1422.19415898 PAW double counting = 41159.66347890 -40705.27517215 entropy T*S EENTRO = -0.01665925 eigenvalues EBANDS = -2565.54933888 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -851.86087967 eV energy without entropy = -851.84422042 energy(sigma->0) = -851.85532658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 6920 total energy-change (2. order) : 0.3178274E-01 (-0.9021468E-01) number of electron 543.9999932 magnetization Broyden mixing: rms(total) = 0.18263E+00 rms(broyden)= 0.18245E+00 rms(prec ) = 0.25533E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -8870.76536443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1423.71238425 PAW double counting = 42638.13356818 -42183.14062449 entropy T*S EENTRO = -0.02073894 eigenvalues EBANDS = -2555.13970022 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -851.82909693 eV energy without entropy = -851.80835799 energy(sigma->0) = -851.82218395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 7248 total energy-change (2. order) : 0.1468235E-01 (-0.2581007E-01) number of electron 543.9999932 magnetization Broyden mixing: rms(total) = 0.93817E-01 rms(broyden)= 0.93692E-01 rms(prec ) = 0.11797E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -8875.47525118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1424.18392931 PAW double counting = 42911.98927735 -42456.80871553 entropy T*S EENTRO = -0.02743188 eigenvalues EBANDS = -2551.06760137 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -851.81441458 eV energy without entropy = -851.78698270 energy(sigma->0) = -851.80527062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 6960 total energy-change (2. order) :-0.2571176E-02 (-0.5604965E-02) number of electron 543.9999932 magnetization Broyden mixing: rms(total) = 0.51381E-01 rms(broyden)= 0.51349E-01 rms(prec ) = 0.60865E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -8876.46978743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1424.28646923 PAW double counting = 42853.75483122 -42398.48047086 entropy T*S EENTRO = -0.02303998 eigenvalues EBANDS = -2550.27636666 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -851.81698576 eV energy without entropy = -851.79394578 energy(sigma->0) = -851.80930577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.3763396E-02 (-0.1570184E-02) number of electron 543.9999932 magnetization Broyden mixing: rms(total) = 0.27881E-01 rms(broyden)= 0.27869E-01 rms(prec ) = 0.33809E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -8878.60883461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1424.45120307 PAW double counting = 42781.24861101 -42325.92978882 entropy T*S EENTRO = -0.02552480 eigenvalues EBANDS = -2548.34779373 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -851.82074915 eV energy without entropy = -851.79522435 energy(sigma->0) = -851.81224089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 6672 total energy-change (2. order) :-0.1770575E-02 (-0.4496352E-03) number of electron 543.9999932 magnetization Broyden mixing: rms(total) = 0.13989E-01 rms(broyden)= 0.13983E-01 rms(prec ) = 0.17765E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -8880.31238974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1424.56072825 PAW double counting = 42729.52765322 -42274.18639622 entropy T*S EENTRO = -0.02455478 eigenvalues EBANDS = -2546.77893918 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -851.82251973 eV energy without entropy = -851.79796495 energy(sigma->0) = -851.81433480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 6928 total energy-change (2. order) :-0.6353626E-03 (-0.1501384E-03) number of electron 543.9999932 magnetization Broyden mixing: rms(total) = 0.68802E-02 rms(broyden)= 0.68749E-02 rms(prec ) = 0.94750E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -8880.74119807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1424.60184792 PAW double counting = 42702.04740472 -42246.68788240 entropy T*S EENTRO = -0.02510977 eigenvalues EBANDS = -2546.40959620 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -851.82315509 eV energy without entropy = -851.79804532 energy(sigma->0) = -851.81478517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.1545050E-03 (-0.4210394E-04) number of electron 543.9999932 magnetization Broyden mixing: rms(total) = 0.35333E-02 rms(broyden)= 0.35310E-02 rms(prec ) = 0.45074E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -8880.96883576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1424.61730690 PAW double counting = 42688.08302251 -42232.71835584 entropy T*S EENTRO = -0.02488051 eigenvalues EBANDS = -2546.20294561 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -851.82330960 eV energy without entropy = -851.79842908 energy(sigma->0) = -851.81501609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 6952 total energy-change (2. order) :-0.4759080E-04 (-0.9730190E-05) number of electron 543.9999932 magnetization Broyden mixing: rms(total) = 0.19641E-02 rms(broyden)= 0.19631E-02 rms(prec ) = 0.24015E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -8880.99978703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1424.62177838 PAW double counting = 42682.93851526 -42227.57184463 entropy T*S EENTRO = -0.02493960 eigenvalues EBANDS = -2546.17845828 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -851.82335719 eV energy without entropy = -851.79841759 energy(sigma->0) = -851.81504399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 5520 total energy-change (2. order) :-0.2157783E-04 (-0.3587469E-05) number of electron 543.9999932 magnetization Broyden mixing: rms(total) = 0.10321E-02 rms(broyden)= 0.10315E-02 rms(prec ) = 0.13540E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -8881.06540135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1424.62626936 PAW double counting = 42679.66723742 -42224.30123918 entropy T*S EENTRO = -0.02490097 eigenvalues EBANDS = -2546.11672277 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -851.82337877 eV energy without entropy = -851.79847780 energy(sigma->0) = -851.81507844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 4088 total energy-change (2. order) :-0.5747293E-05 (-0.8204264E-06) number of electron 543.9999932 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 656.31614083 Ewald energy TEWEN = -16862.78323976 -Hartree energ DENC = -8881.10946671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1424.62952226 PAW double counting = 42678.93950222 -42223.57414796 entropy T*S EENTRO = -0.02493348 eigenvalues EBANDS = -2546.07523956 atomic energy EATOM = 24901.85847765 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -851.82338451 eV energy without entropy = -851.79845104 energy(sigma->0) = -851.81507335 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.6991 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -86.9581 2 -87.4263 3 -87.9816 4 -87.2357 5 -87.6269 6 -87.2176 7 -86.5955 8 -86.9043 9 -87.7038 10 -87.0448 11 -87.6689 12 -86.8550 13 -87.6791 14 -87.3999 15 -88.1504 16 -87.5573 17 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-0.036 -0.836 0.297 -0.147 -0.800 0.130 -0.071 0.244 -0.047 0.023 -0.108 0.076 0.130 -0.729 -0.036 -0.047 0.207 0.016 0.110 -0.104 -0.071 -0.036 -0.836 0.023 0.016 0.235 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Total -30.5546796 -44.3564638 41.3983604 9.3021029 -1.4038500 -19.9782557 in kB -31.1206868 -45.1781407 42.1652403 9.4744188 -1.4298554 -20.3483409 external PRESSURE = -11.3778624 kB Pullay stress = 0.0000000 kB kinetic pressure (ideal gas correction) = 4.63 kB total pressure = -6.75 kB Total+kin. -26.155 -40.575 46.485 9.090 -0.771 -20.702 energy-cutoff : 400.00 volume of cell : 1573.04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.96747 2.16048 0.14554 1.586200 3.057214 -1.532694 4.96480 0.79945 4.64369 1.585580 2.310962 3.360717 1.47486 5.03613 1.79782 5.906000 0.844790 -1.694237 4.37688 4.08355 3.12841 -2.297498 0.977765 2.621291 1.86622 1.67528 5.89605 2.207378 2.432916 4.271023 4.56967 1.23086 9.95822 0.895676 5.073539 -3.259978 1.15165 5.03544 7.07218 4.095179 0.543191 -3.088139 4.06265 4.23075 8.43169 1.561107 0.277742 0.658433 2.04756 7.76219 0.08615 0.347523 -2.383869 -0.237283 4.62525 6.97952 4.43874 -0.036385 -1.803057 3.325915 0.99657 10.73924 1.45153 2.652492 0.369550 -2.088352 3.47944 9.62317 2.60706 2.043652 -2.159978 -5.297531 4.93503 6.91292 10.04167 -0.245769 -0.185481 -0.035561 0.77260 10.54950 7.34194 4.502811 -0.039813 -1.670777 3.85764 9.83549 8.71366 -1.688455 -2.474638 -3.363992 7.18819 2.17360 11.29317 -4.972028 1.667507 0.694447 10.71007 0.78533 4.54596 -2.587272 -4.357208 -0.301215 6.78290 5.15028 1.08166 -1.953402 1.042440 -4.894699 9.89010 4.34697 3.17121 -2.379358 2.012221 5.252146 7.97177 1.14403 6.28980 -0.121527 -5.088464 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-1.032144 -1.607921 2.152084 4.22751 10.94988 3.72160 0.810804 -1.149441 2.005446 1.46752 9.73094 2.94417 -1.596207 -0.016975 -1.182877 1.90291 8.14712 5.76020 1.428232 1.305780 0.572911 0.91279 7.01655 6.51454 -1.837804 -2.409034 3.260925 10.19700 2.49696 3.79357 0.087179 0.733868 0.889634 11.44389 4.69968 2.37713 0.056150 0.760489 -2.184285 8.26404 4.67547 2.17985 0.384029 1.322437 -0.785383 9.99466 1.05960 6.23356 -1.885824 -0.245970 -2.635299 9.84718 1.60399 8.69159 1.623083 1.800597 1.856105 7.49702 2.91299 6.55864 -2.676609 -1.540712 -0.183582 10.19662 4.54155 10.63611 0.235771 1.434893 -1.743860 11.17785 4.45366 7.89776 -0.091373 -0.120342 -0.298391 8.85528 1.48267 10.94409 -1.865851 1.215042 3.230769 7.56302 10.08889 2.39710 0.572476 -0.061284 1.174875 9.54634 8.41469 5.06771 -1.111231 -0.257039 1.271636 7.34409 8.97027 6.77971 -2.789937 0.373540 0.493309 10.81849 9.99100 8.21252 1.177892 0.401049 -1.024468 9.53352 7.53529 0.09792 -0.958288 0.097294 1.224373 1.62506 4.11689 0.16621 0.072227 -1.118318 3.382699 5.19911 5.15646 4.36726 -2.064426 1.293483 -2.031692 2.50170 4.26552 3.23247 1.375242 1.245737 -3.396201 3.82813 1.18367 6.21771 -0.815422 -0.444236 -4.289181 1.08176 0.76583 4.46355 -0.361058 1.790626 0.934031 0.78506 0.93792 7.23594 2.487663 -1.580888 -2.518129 3.76483 2.17003 8.43995 2.103383 1.974801 3.199296 1.69599 3.73059 5.60363 -1.398938 -1.133320 3.232533 4.84632 4.91524 9.98151 -1.265171 2.393989 -2.749032 5.13814 4.90272 6.93490 1.942694 -2.031234 3.126467 1.57022 7.02055 1.74486 0.313070 -2.068770 -3.608807 4.33492 10.07550 0.93184 0.722614 0.625941 2.102846 3.18173 7.05021 5.85061 3.982942 -1.719093 -2.571708 1.25427 7.57161 4.33301 -2.588918 0.100070 -2.064776 4.11211 7.83459 8.60226 1.447546 1.143009 2.975887 0.81470 9.35920 5.73800 -2.091149 4.399639 2.388584 4.46928 10.81363 10.20609 0.432085 -0.112604 -1.120878 4.86705 10.58767 7.43802 1.395980 -1.730419 2.811015 1.96224 10.08799 8.76380 2.028320 0.458835 -2.637761 4.06958 7.52140 0.03219 -1.881345 -1.123230 -3.521625 1.01346 6.82089 10.34646 -1.224037 1.809588 2.850375 6.35304 1.19747 1.13274 2.308969 -0.549193 -3.301062 7.14942 4.22460 11.14219 -0.048105 -1.675867 3.239169 10.03383 5.58030 4.55857 0.659996 -0.176196 -2.647094 6.91712 0.29857 4.91321 -0.368172 2.341656 2.587911 7.66460 0.32385 7.82581 -2.012556 -2.187314 -3.327295 7.87945 4.65942 8.71060 1.268348 -0.706949 -3.319379 6.34892 1.62023 9.76665 -1.552830 0.293417 2.879269 6.61187 7.13647 1.09430 2.208583 -1.811816 -1.921796 10.23750 8.05066 2.39209 0.802931 1.624515 3.209055 7.22933 9.98474 11.19862 -1.928520 -0.435535 6.566902 9.98532 10.62481 4.21102 0.973738 2.196689 -2.783489 10.67619 10.94339 1.28133 1.504434 -0.360872 2.489368 6.28590 8.07556 4.42414 0.173668 -2.605117 2.039815 8.14397 5.81417 5.92473 -0.039928 -1.296923 1.537204 9.78896 7.34589 9.03988 2.105907 -0.175204 1.398033 10.10672 10.26019 10.70751 0.391262 -1.766633 2.005757 7.41255 9.70738 9.33802 -0.006065 1.399738 -7.450703 6.85963 7.27423 9.90280 -2.754777 0.198024 2.925805 4.95506 11.14467 2.92824 2.625911 0.827610 -2.990463 1.64445 10.66191 3.46096 1.140316 2.715471 1.955118 11.24133 2.61427 3.45731 3.220333 0.981028 -0.795686 11.54317 5.54323 3.07533 1.019743 3.375400 2.562090 8.90499 4.66694 1.27137 1.422858 0.407840 -2.633759 7.09657 2.57154 7.51510 -0.913653 -0.187012 2.907471 0.03327 3.48782 8.10803 1.121846 -2.140806 0.806642 8.90253 0.95199 0.30603 0.388389 -1.671159 3.012660 6.29430 8.86882 6.47080 -2.329287 -0.102986 -1.326586 11.27726 10.35558 9.13670 2.149771 1.547523 2.704465 3.45149 11.62253 3.35318 -2.448695 2.258734 -1.608925 1.61575 9.14288 3.86109 0.414595 -2.114179 1.888495 9.12128 2.34804 4.01758 -3.166534 -0.340704 0.819741 0.27189 3.94743 3.02822 1.273217 -2.923175 2.844462 8.37547 5.75718 2.38844 1.018953 2.360149 0.701759 8.49069 3.11390 6.94548 4.555297 0.937617 2.049168 10.80914 4.05256 6.93525 -1.222406 -1.584584 -2.908821 8.85894 2.10254 10.02619 -0.818820 1.355327 -2.287901 7.17455 8.20177 7.56570 -0.444906 -1.802736 1.905051 11.24371 8.98383 8.24441 1.086871 -2.354330 -0.121647 3.58134 10.68623 4.56645 -2.675588 -1.009900 2.353307 0.40824 9.71101 3.23287 -2.086125 -0.133179 1.126151 9.94925 2.04960 2.82393 -0.611107 -1.253203 -3.972808 11.26238 3.92568 1.62469 -1.085922 -3.506262 -2.446383 7.65868 4.57188 3.10541 -1.548270 -0.329614 3.902139 6.50044 2.81745 6.10828 -2.980634 -0.701302 -1.315729 11.54295 4.96219 8.79870 1.280117 1.373811 2.048039 9.38378 2.29226 11.47474 1.350552 2.134191 1.240265 7.62926 9.71530 6.01118 0.589238 1.819431 -1.943789 10.32864 9.74010 7.26426 -2.119272 -1.604911 -2.994383 4.93214 10.24045 4.17670 2.230420 -1.730055 1.008365 1.36156 8.83169 2.32180 0.156080 -1.710175 -1.426154 10.33833 2.90644 4.79712 0.732099 0.912216 2.230127 11.00696 5.38455 1.63198 -1.206234 2.431325 -2.258662 8.04574 3.59948 2.02956 -0.795632 -3.365601 -0.982126 7.84744 3.15527 5.55617 1.819787 0.703490 -4.568328 10.60139 5.35802 7.63630 -1.642172 2.751235 -0.601423 8.33675 0.61623 10.52001 -0.766168 -2.184431 -1.621003 8.36419 9.01824 7.19059 4.875931 0.557953 2.171757 10.32155 10.95479 8.09406 -1.587450 2.547153 0.310209 1.40490 11.41558 4.49443 0.718924 -1.706086 -0.260531 5.43222 10.47161 10.44090 0.420932 -0.223202 0.360685 10.43689 0.32684 1.38413 -1.008716 1.820184 -0.120753 9.12413 5.77869 6.31141 -0.070600 -0.072362 -0.519013 11.02191 9.82916 10.99414 -0.171301 -0.242458 -0.478885 1.39497 1.20631 3.56394 0.252259 -0.270840 -1.573509 3.85203 10.61779 11.01343 0.998366 -0.546798 1.597066 10.43089 10.65974 0.36493 0.482105 1.199463 0.389969 8.17804 5.36135 4.97983 0.557560 -0.591672 -0.628067 9.40511 10.14981 11.49682 -1.723662 -1.135439 -0.779385 0.61348 1.16290 1.22465 -0.623227 0.117128 -0.384231 3.83508 2.10184 3.50996 -1.073164 0.167809 0.978800 5.05439 5.52345 2.01306 0.221723 1.009891 0.463537 1.83555 4.70405 9.41432 0.281111 -0.166522 0.255130 4.32417 1.44490 0.73324 0.167545 -0.063306 0.408119 0.20055 2.31364 10.70066 -1.274229 0.546088 0.508136 3.06109 7.89651 3.66938 -0.810146 0.067185 0.517018 2.57592 10.24877 11.17222 -0.227193 0.055285 -0.107009 2.59175 8.77368 5.19656 1.012284 1.041986 -1.073119 1.65135 7.14174 7.30942 -0.535183 -1.059037 0.686011 10.30897 0.25371 6.88547 -0.439883 -0.204675 -0.284734 8.86882 1.22938 8.41131 -0.029720 0.169071 0.465241 9.36359 4.40182 11.32319 -0.523572 0.135180 0.228419 7.74068 9.35063 1.62262 0.283515 -0.004963 -0.424241 9.83875 7.67486 5.80957 0.374820 -0.206168 1.026905 9.62883 8.25220 10.91987 -0.380452 0.016087 -0.810948 2.53608 0.55700 1.22897 0.610552 -0.529399 -0.443029 5.60268 2.67302 4.05832 0.179729 0.641102 1.276136 5.67037 3.64984 1.76171 0.748172 -0.759640 0.420030 2.55371 6.16849 8.74307 0.202458 0.073865 -0.065724 4.34548 3.02213 11.58298 0.140006 0.648343 -0.153902 0.83240 0.51545 11.11376 -0.333174 0.137331 0.100550 4.88019 8.12657 2.87166 1.112384 0.766024 -0.227122 0.93035 9.88483 10.70149 -0.017805 -0.140558 -0.783151 2.19646 8.54370 6.73636 1.143200 0.339745 0.732910 1.00213 6.55735 5.54132 0.148440 -1.153481 -0.748228 10.38962 2.00707 6.61864 -0.289498 0.094662 -0.671288 10.56200 1.36168 7.91375 0.460224 0.909822 1.389207 11.06899 4.03140 11.02039 0.712208 -0.022523 0.231891 7.80788 11.15324 2.43258 0.413388 0.546442 -0.277052 9.05226 8.40923 4.09611 -0.783105 -0.301767 -0.452297 9.09172 6.53986 0.20970 -0.535966 -0.452197 -0.052277 ----------------------------------------------------------------------------------- total drift: 0.017919 -0.017364 0.018125 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -851.8233845125 eV energy without entropy= -851.7984510360 energy(sigma->0) = -851.81507335 -------------------------------------------------------------------------------------------------------- RANDOM_SEED = 730936953 0 0 RANDOM_SEED = 730936953 0 0 maximum distance moved by ions : 0.20E-01 Iteration 2( 1) number of electron 543.9999972 magnetization Iteration 2( 2) number of electron 543.9999971 magnetization Iteration 2( 3) number of electron 543.9999970 magnetization Iteration 2( 4) number of electron 543.9999970 magnetization Iteration 2( 5) number of electron 543.9999970 magnetization Iteration 2( 6) number of electron 543.9999970 magnetization Iteration 2( 7) number of electron 543.9999970 magnetization Iteration 2( 8) number of electron 543.9999970 magnetization Iteration 2( 9) number of electron 543.9999970 magnetization Iteration 2( 10) number of electron 543.9999970 magnetization Iteration 2( 11) number of electron 543.9999970 magnetization ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Total -100.3655869 -119.3633372 -19.9130364 5.2673897 -1.1973481 -21.1574564 in kB -102.2247993 -121.5744716 -20.2819135 5.3649649 -1.2195282 -21.5493856 external PRESSURE = -81.3603948 kB Pullay stress = 0.0000000 kB kinetic pressure (ideal gas correction) = 12.06 kB total pressure = -69.30 kB Total+kin. -91.011 -110.063 -6.830 5.296 0.372 -21.466 energy-cutoff : 400.00 volume of cell : 1573.04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.97436 2.16135 0.14174 1.302106 3.024523 -1.431517 4.97547 0.80437 4.64933 0.862389 1.085809 2.406652 1.47826 5.04041 1.79828 4.549030 0.238585 -1.188884 4.37293 4.08878 3.13095 -2.231646 0.795457 2.603519 1.86883 1.68181 5.90035 1.710452 1.966741 3.639415 4.57380 1.23645 9.95251 0.800923 4.813914 -2.956255 1.15726 5.02660 7.06305 3.087971 -0.426087 -2.286481 4.07097 4.22939 8.43098 1.440735 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2.54213 -1.314748 -2.307387 3.181188 7.76303 7.73668 5.58826 -1.817592 0.748003 -4.725161 10.60535 6.56479 10.49699 1.087295 -0.330824 -2.557764 6.79337 10.32600 7.82254 -0.702923 3.318935 4.143809 9.42490 9.31043 9.25826 -4.758548 -4.138041 -3.301830 1.64364 0.99805 1.60321 -0.678900 -0.461048 1.862692 4.90043 2.21073 3.34900 -0.058298 0.893329 1.175937 5.07626 4.52755 1.54975 -0.081578 3.387319 -1.190750 2.37320 5.11519 8.54255 -0.214481 -1.620023 -0.614342 3.91762 2.02692 11.53487 -1.523980 -1.255887 0.076370 0.74483 1.39433 10.47152 0.966970 0.674974 -0.469608 3.87610 7.74323 2.96212 2.777013 1.070311 -1.696681 1.66223 9.77096 11.50383 -0.249393 -1.321015 2.602807 4.22056 10.95243 3.72695 0.982041 -1.509934 1.967947 1.47473 9.72664 2.95057 -2.146663 -0.582832 -1.096901 1.92336 8.15157 5.78803 1.840933 1.408396 0.971102 0.92233 7.00568 6.52111 -1.994186 -2.343565 0.498198 10.19619 2.50078 3.80514 -0.853436 0.145134 0.145130 11.44563 4.70017 2.37663 -0.525981 0.569955 -2.844071 8.26811 4.67387 2.17732 0.523506 0.565066 -0.479062 9.98499 1.06497 6.22214 -1.609921 -0.570778 -2.492100 9.85945 1.61076 8.70416 -0.339480 1.613259 2.524415 7.48011 2.91578 6.56837 -2.105301 -1.326667 -0.567793 10.19218 4.54919 10.64621 -1.405537 1.775799 -1.817010 11.17962 4.44661 7.89452 -0.200785 -0.041614 -0.918563 8.86498 1.50320 10.94566 -2.195113 0.760084 3.173490 7.56782 10.10403 2.41606 1.088294 0.749036 1.279459 9.55474 8.40775 5.04798 -0.828048 -0.428114 2.336272 7.33651 8.97676 6.78999 -2.352370 -0.536320 0.281585 10.82465 10.00138 8.20735 0.804874 0.510628 -1.429345 9.52366 7.54326 0.09684 -1.414747 -0.720948 1.577272 1.62828 4.11525 0.17209 0.274936 -1.161004 3.250785 5.19431 5.15162 4.35511 -2.101864 1.514957 -1.761663 2.50784 4.27556 3.22531 1.555526 1.240720 -3.301168 3.83188 1.19220 6.21491 -0.899197 -0.340710 -4.133234 1.08413 0.76932 4.46639 -0.387868 2.644487 0.488599 0.78738 0.93723 7.23415 2.643151 -1.583292 -2.526178 3.76925 2.17365 8.43812 2.128856 1.921376 3.218390 1.67597 3.72988 5.61736 -1.085229 -1.283006 3.096725 4.83185 4.91413 9.97183 -1.097994 2.409890 -2.644829 5.14150 4.89778 6.94098 2.220929 -1.760418 2.909631 1.56931 7.02631 1.74130 0.429769 -2.050009 -3.677921 4.31769 10.07691 0.94107 0.138867 0.490326 1.914958 3.18986 7.04410 5.85335 3.812833 -1.649289 -2.484044 1.23702 7.56844 4.32937 -2.599929 0.309847 -1.933245 4.11874 7.81939 8.59556 1.394390 1.239551 2.989603 0.80542 9.36457 5.74011 -1.679611 4.087953 2.463936 4.46702 10.80376 10.19491 0.745601 -0.603195 0.036452 4.86735 10.57898 7.43409 1.313145 -1.651919 2.989174 1.96890 10.08919 8.77119 2.404639 0.413591 -2.682521 4.05477 7.52847 0.02549 -1.913683 -1.157753 -3.499648 1.00741 6.82363 10.34838 -1.238015 1.848058 2.921960 6.35312 1.19619 1.12561 2.144912 -0.437027 -3.299952 7.15502 4.22177 11.15379 -0.245550 -1.773460 3.124623 10.03701 5.57979 4.55055 -0.124367 -0.282656 -2.086699 6.91757 0.30033 4.91515 -0.636074 2.273518 2.540916 7.64769 0.32213 7.81607 -2.028968 -2.439447 -3.344847 7.86209 4.65512 8.70488 0.999906 -0.292908 -3.285998 6.35246 1.61217 9.76738 -1.724586 0.350453 2.815058 6.61616 7.14185 1.08828 2.166898 -1.898588 -1.816573 10.23379 8.06670 2.39486 0.640000 1.950824 3.140792 7.22749 9.98223 11.20803 -2.066448 -0.614508 6.389759 9.99511 10.64886 4.21404 1.080172 2.293758 -2.852914 10.68107 10.94637 1.29533 2.299064 -0.803248 2.589394 6.29085 8.06194 4.42390 0.311453 -2.823782 1.956954 8.14478 5.82294 5.93020 -0.633027 -1.314545 0.934563 9.78823 7.35909 9.04325 2.093042 -0.225742 1.430886 10.11214 10.26339 10.71092 -0.550540 -1.609274 2.638569 7.41246 9.71271 9.32950 0.149730 1.384998 -6.743872 6.84064 7.26235 9.91818 -2.674470 0.332154 2.768644 5.01972 11.12457 2.84057 0.778323 0.460651 -0.865063 1.73226 10.76966 3.54414 0.612695 0.137714 1.186675 11.33652 2.68468 3.38586 1.358578 0.816345 -0.034844 11.52549 5.66690 3.24355 0.690659 1.473988 0.413645 8.95577 4.66291 1.13032 -0.065826 0.489676 -0.141093 7.06048 2.55334 7.65017 0.160422 0.661775 -0.110484 0.12608 3.37190 8.10897 0.010953 0.617444 0.300228 8.89413 0.81390 0.44600 0.718893 -0.030345 0.905733 6.20094 8.86904 6.46546 -0.028880 0.235563 -0.751631 11.33796 10.42912 9.23674 1.019706 0.562042 0.608887 3.33395 0.11151 3.22892 -0.271643 0.098232 -0.357745 1.62220 8.99200 3.89659 -0.379508 -1.190776 0.339431 9.01712 2.29149 4.03429 -0.370069 0.102666 0.239408 0.33826 3.85854 3.12427 -0.023686 -1.422544 0.975514 8.40288 5.82607 2.40347 0.758974 0.225503 0.166042 8.64836 3.16351 7.04603 1.343826 0.352734 0.593550 10.75821 3.96444 6.81610 -0.259437 -0.400805 -0.334063 8.82377 2.13035 9.99062 -0.830096 0.618621 -0.803891 7.12141 8.17639 7.66277 0.344848 0.220303 0.305909 11.25404 8.88546 8.17847 0.215742 0.054712 0.020745 3.44893 10.62765 4.59122 -0.709272 -0.100165 0.076638 0.30364 9.73333 3.30451 0.896759 -0.065348 0.328228 9.94222 1.99652 2.67944 0.110496 -0.502092 -1.775929 11.22698 3.80837 1.54582 -0.247403 -0.660930 0.017463 7.59763 4.61274 3.25476 -0.016956 -0.351573 1.525183 6.41892 2.75755 6.04214 -0.405576 -0.392462 0.056258 11.51042 5.02644 8.91617 0.501612 -0.094536 -0.213279 9.47272 2.37270 11.47918 0.207343 0.097581 0.657518 7.66733 9.76260 5.92396 0.058982 -0.135429 -0.206787 10.29979 9.74699 7.16607 -0.966337 -0.815582 -0.823876 5.04837 10.14236 4.21616 0.072821 0.215624 -0.012568 1.40409 8.68165 2.31214 -0.284551 0.581351 0.019604 10.38814 2.87186 4.88698 0.271510 0.544271 0.264711 10.95995 5.49148 1.59287 -0.064166 0.300560 -0.102964 8.03176 3.47052 1.95741 -0.325748 -0.449181 -0.038119 7.87605 3.22365 5.34142 0.913544 0.040833 -1.012533 10.48378 5.44763 7.64273 -0.293990 0.376223 -0.213153 8.30335 0.59082 10.41910 0.243522 -0.457041 -0.195335 8.56076 9.05688 7.25771 2.092867 0.258937 1.254019 10.24835 11.03168 8.13344 -0.459946 0.337278 0.588325 1.47201 11.34370 4.48084 0.803252 -1.069535 -0.688763 5.47654 10.38437 10.50397 -0.448957 0.324777 -0.061232 10.35441 0.44868 1.40384 -1.266690 1.581626 -0.106492 9.12370 5.81371 6.30394 0.029295 -0.225388 -0.203288 11.00229 9.76916 10.93203 -0.189685 -0.062935 -0.384521 1.48878 1.25176 3.49658 -0.336330 -1.025205 -0.681060 3.83682 10.64562 11.07362 1.608355 -0.535987 0.700916 10.46658 10.67545 0.36012 0.312061 1.065549 0.397202 8.22585 5.31484 4.91549 0.369682 -0.347617 -0.017205 9.36110 10.07980 11.50862 -0.951524 -0.886417 -0.964772 0.56357 1.17172 1.28289 0.275803 0.089975 -0.141447 3.77639 2.10626 3.55874 0.389180 0.294040 0.819456 5.08740 5.59721 2.03262 0.164546 -1.022265 -0.310214 1.81961 4.73726 9.45719 0.800060 0.150984 -0.651735 4.34238 1.44751 0.76085 -0.154232 0.388529 -0.264134 0.20770 2.30338 10.75732 -1.152425 0.391957 0.583750 3.09537 7.89867 3.67563 -1.346161 0.367005 1.208350 2.55615 10.31010 11.19055 -0.480438 -0.234377 0.051715 2.65252 8.77022 5.15596 -0.135998 0.426199 -0.016904 1.60036 7.06403 7.33867 0.112168 -0.664309 1.322901 10.33618 0.24791 6.83131 -0.414234 -0.278048 0.024891 8.85807 1.24833 8.39517 0.666991 0.374882 0.749717 9.33077 4.40203 11.35078 0.292741 0.252354 -0.366996 7.73440 9.35503 1.65443 0.233267 -0.137203 -0.596784 9.83659 7.66267 5.81473 0.190309 0.174691 0.748524 9.60792 8.20135 10.87364 -0.501971 0.161054 -1.067732 2.59767 0.53204 1.17403 -0.630887 -0.005796 0.173396 5.65454 2.67085 4.12127 -1.183278 -0.012182 -0.035929 5.63957 3.64644 1.77626 1.332231 -1.270766 0.580622 2.56958 6.18457 8.69869 0.249871 -0.130368 -0.003530 4.29621 3.04598 11.60844 0.271703 0.598201 -0.208920 0.82978 0.53770 11.11846 -0.285591 -0.413978 0.500184 4.96395 8.18453 2.87508 -1.148429 -0.120029 0.281478 0.97635 9.87885 10.69891 -0.780648 -0.060231 -1.451925 2.15217 8.53656 6.79752 1.326446 0.351326 0.234169 0.94894 6.51314 5.49178 0.005411 -0.330777 0.615371 10.44395 1.99783 6.57649 -0.472810 0.067840 -0.486180 10.53074 1.42599 7.94799 1.767031 0.362581 -0.454713 11.03217 4.00289 10.96827 1.555944 -0.435407 0.721856 7.80075 11.20337 2.40445 0.215949 -0.283344 -0.364464 9.05554 8.36435 4.10237 -1.131693 -0.358117 -1.118585 9.06096 6.52244 0.23543 -0.025110 0.302955 -0.246647 ----------------------------------------------------------------------------------- total drift: 0.036785 -0.014478 0.033842 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -864.8861200876 eV energy without entropy= -864.8489798782 energy(sigma->0) = -864.87374002 d Force = 0.1411574E+02[ 0.536E+01, 0.229E+02] d Energy = 0.1306274E+02 0.105E+01 d Force = 0.2965222E+03[ 0.251E+03, 0.342E+03] d Ewald = 0.2947204E+03 0.180E+01 -------------------------------------------------------------------------------------------------------- RANDOM_SEED = 730936953 0 0 maximum distance moved by ions : 0.26E-01 Prediction of Wavefunctions ALPHA= 1.130 BETA= 0.000 Iteration 3( 1) number of electron 544.0000059 magnetization Iteration 3( 2) number of electron 544.0000057 magnetization Iteration 3( 3) number of electron 544.0000058 magnetization Iteration 3( 4) number of electron 544.0000059 magnetization Iteration 3( 5) number of electron 544.0000059 magnetization Iteration 3( 6) number of electron 544.0000058 magnetization Iteration 3( 7) number of electron 544.0000059 magnetization Iteration 3( 8) number of electron 544.0000058 magnetization Iteration 3( 9) number of electron 544.0000058 magnetization Iteration 3( 10) number of electron 544.0000058 magnetization Iteration 3( 11) number of electron 544.0000058 magnetization ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Total -154.9353063 -175.2554957 -67.8225819 5.3158305 -0.5436332 -20.3169058 in kB -157.8053901 -178.5019989 -69.0789547 5.4143031 -0.5537037 -20.6932644 external PRESSURE = -135.1287812 kB Pullay stress = 0.0000000 kB kinetic pressure (ideal gas correction) = 17.91 kB total pressure = -117.22 kB Total+kin. -141.502 -162.683 -47.473 6.455 1.771 -19.230 energy-cutoff : 400.00 volume of cell : 1573.04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.98304 2.16637 0.13597 0.934875 3.068933 -1.304063 4.98733 0.81079 4.65828 0.263365 0.031446 1.533848 1.48791 5.04503 1.79710 2.987975 -0.438845 -0.564321 4.36591 4.09510 3.13707 -2.093019 0.600181 2.134540 1.87379 1.69105 5.90965 0.990622 1.293023 2.654086 4.57903 1.24866 9.94274 0.612611 4.473899 -2.602170 1.16712 5.01718 7.05078 2.180394 -1.333196 -1.565877 4.08126 4.22848 8.43131 1.363251 0.354946 0.787538 2.03954 7.74777 0.10701 0.586735 -1.905171 -0.599754 4.64044 6.95482 4.44575 -0.252585 -1.627514 2.621169 1.00670 10.73427 1.44943 1.077808 -0.722353 -0.414630 3.48468 9.62660 2.58908 1.313631 -0.215294 -2.524230 4.91663 6.91302 10.01532 -0.170350 -0.254680 0.200054 0.78498 10.55304 7.33004 2.485971 -0.507933 -0.822131 3.83815 9.82824 8.70171 -1.451400 -1.714725 -2.573146 7.16882 2.16346 11.28942 -2.851648 0.732981 1.205850 10.70369 0.75225 4.54080 -1.537215 -1.491657 -0.635893 6.78862 5.15745 1.06812 -0.870552 -0.048017 -3.398980 9.87528 4.36371 3.18293 -0.457849 1.142399 3.054286 7.97982 1.12597 6.27635 -0.728528 -1.647318 -1.013495 10.40708 0.70832 10.32130 3.041586 1.836212 -3.141918 7.10362 4.65135 7.02954 -2.040253 -0.345500 4.834816 9.70925 3.77833 8.90222 -2.982624 -0.127503 -0.926216 7.57527 8.00658 11.43163 -2.192487 -1.200155 -0.615707 10.74878 7.39736 4.08755 2.889462 -2.343481 -3.622322 6.33357 10.74527 1.01198 -0.628409 1.396189 0.660541 9.63062 9.94731 2.55403 -0.835056 -1.950392 2.400957 7.76791 7.73515 5.57288 -1.611333 1.418152 -3.733270 10.61252 6.57079 10.49311 1.111223 -0.466064 -2.421088 6.78083 10.33172 7.83254 -0.185534 2.777447 3.286098 9.41168 9.29892 9.24967 -3.782238 -3.469687 -4.205640 1.66291 0.98293 1.60084 -1.113409 -0.318133 1.677200 4.89326 2.19664 3.35020 -0.542425 1.441671 1.977202 5.07457 4.52606 1.54906 0.828388 2.437142 -0.675560 2.38333 5.11322 8.54105 -0.092064 -1.244448 -0.773036 3.90175 2.03141 11.54233 -0.797090 -0.517430 0.089514 0.76296 1.39667 10.47391 0.101660 1.594332 -0.012153 3.88747 7.75605 2.96715 2.162819 1.373684 -0.806028 1.65555 9.76719 11.51805 -0.994137 -0.993543 1.309948 4.21676 10.95012 3.73862 1.453326 -2.044025 1.621310 1.47504 9.72046 2.95344 -2.227723 -1.665031 -2.265001 1.94973 8.16054 5.81897 2.047303 1.353519 1.906839 0.92546 6.98729 6.52927 -1.030111 -1.597315 -0.618154 10.19263 2.50506 3.81718 -2.315639 -0.319874 1.336238 11.44568 4.70250 2.36699 -1.825488 0.654675 -4.477396 8.27386 4.67409 2.17326 1.200224 1.069965 -0.946011 9.97014 1.06850 6.20271 -1.202699 -1.304645 -2.082588 9.87064 1.62271 8.72484 0.235637 1.143605 1.719404 7.45644 2.91431 6.57627 -3.319242 -1.846894 -0.084011 10.18323 4.56254 10.65047 -0.241725 0.849722 -1.336637 11.18075 4.43943 7.88833 0.279332 0.019433 -0.599058 8.86763 1.52617 10.95741 -2.143543 1.011218 1.256516 7.57612 10.12157 2.43913 1.774623 0.611179 0.833439 9.56049 8.39944 5.03575 -1.265595 -0.866753 1.672005 7.32138 8.98152 6.80116 -3.605052 -1.417811 -0.709491 10.83339 10.01339 8.19758 0.641461 0.672076 -1.758384 9.50924 7.54891 0.10083 -1.576732 -0.458153 0.805311 1.63217 4.11081 0.18581 0.540762 -1.200647 2.989328 5.18444 5.15043 4.33871 -2.054953 1.703028 -1.404867 2.51774 4.28859 3.21018 1.689825 1.261976 -3.125496 3.83347 1.19990 6.20213 -1.135054 -0.182753 -3.879558 1.08556 0.77919 4.47040 -1.386557 4.098967 0.858283 0.79608 0.93271 7.22626 2.776946 -1.566086 -2.452165 3.77881 2.18190 8.44405 2.132790 1.907257 3.167175 1.65334 3.72608 5.63855 -0.718326 -1.444347 2.928987 4.81474 4.91883 9.95578 -0.899310 2.430926 -2.460362 5.15021 4.88859 6.95408 2.375179 -1.461744 2.701874 1.56944 7.02713 1.72888 0.596759 -2.067784 -3.670896 4.30080 10.07951 0.95492 -0.588045 0.312989 1.421693 3.20719 7.03401 5.85009 3.574035 -1.510698 -2.383795 1.21350 7.56602 4.32106 -1.968558 1.393366 -1.912837 4.12874 7.80717 8.59607 1.306447 1.314072 2.940822 0.79210 9.37979 5.74817 -1.066935 3.646136 2.730477 4.46657 10.79244 10.18382 0.715358 -0.779474 0.702427 4.87081 10.56631 7.43737 1.209481 -1.559651 3.081967 1.98136 10.09139 8.77211 2.715894 0.341564 -2.727860 4.03535 7.53276 0.01035 -1.926737 -1.198322 -3.428201 0.99836 6.83082 10.35734 -1.212485 1.825518 2.935487 6.35838 1.19386 1.11053 1.937606 -0.399257 -3.196915 7.16003 4.21467 11.17292 -0.403743 -1.645461 2.794960 10.03989 5.57860 4.53749 -1.334979 -0.869471 -1.460125 6.91648 0.30756 4.92322 -0.794814 2.099465 2.425790 7.62589 0.31452 7.79826 -1.880537 -2.471540 -3.147647 7.84714 4.65012 8.69123 0.580213 0.205617 -3.072689 6.35185 1.60496 9.77490 -1.875583 0.408328 2.604070 6.62567 7.14266 1.07787 2.062290 -1.985114 -1.694211 10.23161 8.08744 2.40520 0.409619 2.452731 2.985335 7.22067 9.97824 11.23286 -2.024329 -0.886300 5.644562 10.00751 10.67844 4.21017 1.363412 2.512785 -2.970138 10.69150 10.94741 1.31558 3.018421 -1.766329 3.096582 6.29655 8.04151 4.42838 0.552893 -3.033480 1.957237 8.14407 5.82854 5.93791 -1.353318 -0.505829 1.025294 9.79254 7.37175 9.05007 2.139590 -0.524164 1.236794 10.11622 10.26271 10.72069 -1.658656 -1.361242 2.856501 7.41272 9.72139 9.30472 0.284792 1.345303 -5.318186 6.81520 7.25128 9.94023 -2.594254 0.467162 2.488744 5.11442 11.12225 2.71951 -0.088380 0.178056 0.371938 1.84371 10.88272 3.67313 0.741628 -0.969701 0.506453 11.48414 2.78660 3.31307 1.487119 1.131831 0.363195 11.53447 5.84745 3.42774 0.383409 1.733424 -0.135306 9.00402 4.67777 0.98383 -0.995004 0.343725 1.621777 7.03057 2.56067 7.78097 0.629864 0.869570 -1.948885 0.21930 3.27981 8.12150 -0.736373 1.723845 -0.019816 8.91347 0.67463 0.62093 1.049911 0.750602 0.281500 6.10646 8.87834 6.43110 1.784373 0.312129 0.023034 11.43801 10.52435 9.36028 0.286042 0.333402 -0.456505 3.20593 0.23428 3.09086 0.464405 -0.764327 0.324021 1.61400 8.79516 3.94519 -1.162900 -1.462177 -0.163344 8.89867 2.23890 4.06025 1.635840 0.573670 -0.171641 0.40371 3.71475 3.25797 -0.522464 -2.071209 0.326838 8.45958 5.90366 2.42490 0.221813 -1.217723 -0.155144 8.85789 3.22672 7.16949 0.789319 0.271350 0.538185 10.69728 3.86085 6.68405 0.133235 0.227577 0.800524 8.75656 2.18204 9.92402 -0.478253 -0.255464 1.191073 7.08159 8.15951 7.77163 0.743489 1.307436 -0.824709 11.27269 8.78921 8.11333 -0.497639 1.430413 0.080381 3.28915 10.56521 4.61894 0.769376 0.520033 -1.013377 0.23366 9.75313 3.38882 2.574072 -0.085265 -0.072672 9.93946 1.92407 2.46641 0.454115 -0.589885 -1.155305 11.18204 3.66556 1.46763 0.329388 1.161191 1.260480 7.53593 4.64003 3.46297 0.820315 -0.379040 0.699854 6.32175 2.68250 5.97816 1.326582 0.197986 1.014256 11.49724 5.08704 9.02541 0.136625 -0.709972 -1.481205 9.56966 2.45691 11.50899 -0.662933 -1.132655 0.201247 7.70766 9.80467 5.82875 -0.133310 -1.085100 0.793141 10.23365 9.72240 7.03609 -0.246473 -0.293947 0.902758 5.16741 10.05260 4.25514 -1.156820 1.161565 -0.498990 1.43565 8.55405 2.30323 -0.561149 1.879403 0.738031 10.44843 2.85829 4.98707 -0.203542 0.362739 -1.480303 10.91047 5.61000 1.54979 0.804772 -1.140882 1.197639 8.00520 3.32422 1.88380 -0.112289 0.708547 0.336993 7.93991 3.29362 5.08759 0.304881 0.168612 -0.314627 10.35481 5.55176 7.64093 0.399787 -0.631507 -0.105417 8.27934 0.54777 10.31065 0.765071 0.593512 0.854594 8.83811 9.10552 7.37322 1.033366 0.120496 1.065812 10.15739 11.12159 8.19553 0.517623 -1.200645 0.473561 1.57012 11.23054 4.44067 1.182288 -1.064160 -0.392906 5.50353 10.30966 10.56467 -0.534884 0.614080 -0.348369 10.22304 0.63156 1.41944 -1.985962 2.158485 0.207538 9.12440 5.84004 6.28862 0.085629 -0.356571 0.096692 10.97535 9.70672 10.85508 -0.138749 0.207114 -0.186632 1.56960 1.25763 3.40294 -0.618321 -1.237191 -0.580946 3.88368 10.65277 11.16086 1.617588 -0.727273 0.359809 10.51432 10.73229 0.37065 -0.167265 0.583746 -0.206260 8.28793 5.25491 4.85049 0.101800 -0.513698 -0.234762 9.28036 9.97557 11.48318 0.035885 -0.375149 -0.997699 0.52431 1.18402 1.33568 1.047954 0.001169 -0.078910 3.73273 2.12203 3.63914 1.284950 0.282175 0.514708 5.12676 5.63152 2.04021 0.086042 -1.582081 -0.384926 1.83455 4.77629 9.47490 0.791924 0.087713 -0.748877 4.35465 1.46512 0.77826 -0.285241 0.517223 -0.492596 0.17038 2.30826 10.83651 -0.398812 -0.660965 0.362752 3.07769 7.91499 3.72851 0.063052 0.297131 0.215863 2.51784 10.36238 11.21087 -0.312812 -0.401117 0.014915 2.70804 8.78320 5.11471 -0.927787 0.077644 0.849740 1.55370 6.96068 7.41898 -0.390645 -0.296013 0.531071 10.34740 0.23137 6.77810 -0.472244 -0.111834 0.188156 8.87307 1.28175 8.40797 0.517435 0.215341 0.528726 9.30925 4.41199 11.36420 0.545205 0.217965 -0.584655 7.73713 9.35413 1.66321 0.089882 0.267801 -0.222352 9.84177 7.65721 5.84877 -0.080976 0.511624 0.246708 9.56764 8.15672 10.78620 -0.723115 -0.337541 -0.340295 2.63491 0.50687 1.12578 -1.268265 0.265520 0.553197 5.66073 2.66822 4.18284 -1.522305 -0.147784 -0.534771 5.66018 3.59400 1.81322 0.557594 0.309900 0.255649 2.59510 6.19563 8.65417 0.267246 -0.436990 0.047270 4.25742 3.09292 11.62583 0.087039 -0.285676 -0.285916 0.81614 0.54397 11.14246 -0.286002 -0.385098 0.417786 5.00338 8.23785 2.88936 -1.736754 -0.421006 0.529661 0.99223 9.87056 10.64030 -0.127961 -0.157141 -0.304246 2.15908 8.54299 6.86772 1.184208 0.106663 -0.593394 0.89596 6.45617 5.46598 0.012146 0.149002 1.621130 10.48003 1.99121 6.51558 -0.613002 0.039874 -0.194837 10.56768 1.50429 7.96469 1.372894 0.299631 -0.512296 11.05539 3.95759 10.94402 0.165395 0.574351 0.337152 7.80196 11.24256 2.36226 0.077451 -0.736632 -0.358072 9.01514 8.30565 4.06545 -0.497908 -0.413790 -0.005434 9.02922 6.51673 0.25165 0.208270 0.534299 -0.236255 ----------------------------------------------------------------------------------- total drift: 0.027429 0.004343 0.041942 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -871.2044967792 eV energy without entropy= -871.1620356007 energy(sigma->0) = -871.19034305 d Force = 0.7053690E+01[ 0.224E+01, 0.119E+02] d Energy = 0.6318377E+01 0.735E+00 d Force = 0.2511891E+03[ 0.200E+03, 0.303E+03] d Ewald = 0.2493050E+03 0.188E+01 -------------------------------------------------------------------------------------------------------- RANDOM_SEED = 730936953 0 0 maximum distance moved by ions : 0.31E-01 Prediction of Wavefunctions ALPHA= 1.838 BETA=-1.085 Iteration 4( 1) number of electron 543.9999977 magnetization Iteration 4( 2) number of electron 543.9999975 magnetization Iteration 4( 3) number of electron 543.9999975 magnetization Iteration 4( 4) number of electron 543.9999976 magnetization Iteration 4( 5) number of electron 543.9999975 magnetization Iteration 4( 6) number of electron 543.9999975 magnetization Iteration 4( 7) number of electron 543.9999975 magnetization Iteration 4( 8) number of electron 543.9999975 magnetization Iteration 4( 9) number of electron 543.9999975 magnetization Iteration 4( 10) number of electron 543.9999975 magnetization Iteration 4( 11) number of electron 543.9999975 magnetization ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Total -171.7429763 -191.7428648 -83.2495613 10.6058286 -0.7810662 -16.9085690 in kB -174.9244122 -195.2947866 -84.7917096 10.8022953 -0.7955349 -17.2217902 external PRESSURE = -151.6703028 kB Pullay stress = 0.0000000 kB kinetic pressure (ideal gas correction) = 22.14 kB total pressure = -129.53 kB Total+kin. -154.216 -176.048 -58.316 12.612 1.656 -14.739 energy-cutoff : 400.00 volume of cell : 1573.04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.99300 2.17562 0.12841 0.575960 3.209694 -1.234882 4.99955 0.81725 4.66934 -0.187030 -0.761590 0.821911 1.50167 5.04904 1.79514 1.839826 -0.816705 0.033327 4.35601 4.10225 3.14612 -1.914787 0.499670 1.339384 1.88011 1.70205 5.92260 0.282170 0.553995 1.532580 4.58510 1.26702 9.92939 0.378106 4.069928 -2.239464 1.17997 5.00592 7.03636 1.513682 -2.053953 -0.845467 4.09343 4.22805 8.43273 1.307328 0.422056 0.642739 2.03667 7.73644 0.11636 0.637851 -1.571758 -0.815266 4.64770 6.93906 4.45497 -0.698138 -1.457224 2.254118 1.01462 10.73068 1.44695 0.000119 -1.399850 0.197458 3.49038 9.62724 2.57384 0.599762 0.288968 -1.180135 4.90705 6.91257 10.00246 -0.149724 -0.271565 0.392850 0.79708 10.55392 7.32209 1.698652 -0.549158 -0.641546 3.82532 9.82081 8.69012 -1.261608 -1.421004 -2.060480 7.15249 2.16016 11.28975 -2.024725 0.581157 1.817581 10.69686 0.73150 4.53702 -0.682701 -0.352238 -0.994354 6.78931 5.16134 1.05379 -0.411627 -0.538305 -2.629779 9.86611 4.37478 3.19590 0.765081 0.557954 2.227129 7.98255 1.11245 6.26730 -0.882939 -0.626782 -0.649531 10.41774 0.70818 10.30436 2.596997 1.434988 -2.735323 7.09553 4.65429 7.03890 -1.350254 -0.912099 4.254196 9.69801 3.77288 8.89522 -2.488026 0.173513 -1.757402 7.57519 8.00643 11.43355 -2.084211 -1.293063 -0.452449 10.75747 7.39630 4.08238 2.860615 -2.194930 -3.632133 6.33089 10.74076 1.00897 -0.717269 1.871347 1.188000 9.62115 9.94213 2.56924 -0.264035 -1.527518 1.872570 7.77058 7.73557 5.55236 -1.473792 1.337379 -2.786927 10.62122 6.57614 10.48590 1.172187 -0.448133 -2.174539 6.76804 10.34126 7.84705 0.038255 2.652007 2.161077 9.39326 9.28265 9.23530 -2.950727 -2.783086 -3.999658 1.67861 0.96678 1.60386 -1.568061 0.144279 2.007167 4.88436 2.18718 3.35776 -0.902803 1.739191 2.390103 5.07555 4.53241 1.54619 1.388687 0.787540 -0.300797 2.39316 5.10725 8.53707 0.508308 -0.883086 -1.693069 3.88331 2.03423 11.55007 -0.380072 0.298747 -0.444011 0.78141 1.40414 10.47626 -0.538798 1.457090 1.092248 3.90579 7.77329 2.96959 0.675414 1.230849 0.238817 1.64568 9.76023 11.53649 -1.703496 -0.896131 -0.070732 4.21763 10.94125 3.75549 1.614121 -2.434321 1.748872 1.46819 9.70894 2.94904 -2.347656 -2.094103 -3.883182 1.98267 8.17387 5.85604 2.267980 1.014271 2.726357 0.92528 6.96376 6.53546 0.247680 -0.475004 -0.297851 10.18163 2.50832 3.83351 -3.657531 -0.311855 2.723475 11.43987 4.70692 2.34297 -2.937717 1.151570 -5.717999 8.28347 4.67774 2.16615 1.974377 1.895242 -2.081583 9.95143 1.06785 6.17658 -0.914664 -1.959309 -1.562846 9.88258 1.63833 8.75105 2.836871 1.129587 0.012399 7.42210 2.90690 6.58391 -4.205304 -2.418441 0.256417 10.17350 4.57862 10.65043 1.044380 0.215938 -1.229143 11.18277 4.43232 7.88021 1.412868 0.118488 0.149600 8.86339 1.55239 10.97321 -1.901134 1.145304 -0.182896 7.59012 10.14108 2.46488 2.251525 -0.073653 0.315393 9.56217 8.38834 5.02889 -1.679901 -1.116230 0.936407 7.29467 8.98173 6.81005 -4.193400 -1.735562 -1.476773 10.84419 10.02757 8.18216 1.294768 0.850250 -1.435253 9.48976 7.55309 0.10740 -1.468889 0.052442 -0.270559 1.63736 4.10348 0.20675 0.737087 -1.244999 2.704965 5.16962 5.15336 4.31891 -1.864624 1.685251 -1.063665 2.53171 4.30467 3.18752 1.685075 1.225899 -2.883427 3.83232 1.20717 6.18000 -1.340904 -0.011042 -3.523998 1.08366 0.79895 4.47648 -1.997313 4.458412 1.167466 0.81147 0.92442 7.21246 2.856558 -1.475736 -2.276646 3.79350 2.19475 8.45762 2.112822 1.875711 3.059872 1.62897 3.71879 5.66681 -0.320652 -1.660986 2.728671 4.79546 4.92939 9.93379 -0.668005 2.459970 -2.172886 5.16465 4.87588 6.97369 2.290852 -1.305841 2.576530 1.57101 7.02296 1.70760 0.715893 -2.235619 -3.523347 4.28249 10.08287 0.97219 -1.025459 0.213843 0.570697 3.23314 7.02028 5.84108 3.528786 -1.496889 -2.326672 1.18523 7.56696 4.30814 -1.322061 2.083447 -2.224139 4.14188 7.79813 8.60367 1.196696 1.411340 2.823418 0.77620 9.40381 5.76282 -0.538867 3.430925 3.133946 4.46784 10.77924 10.17441 0.876576 -0.860557 0.945701 4.87720 10.54988 7.44808 1.130190 -1.477997 3.042050 2.00036 10.09442 8.76644 2.834223 0.279766 -2.734831 4.01128 7.53415 11.61693 -1.893358 -1.241120 -3.318103 0.98640 6.84242 10.37338 -1.251974 1.709391 2.851826 6.36830 1.19057 1.08774 1.724541 -0.398812 -3.055514 7.16407 4.20359 11.19880 -0.525661 -1.547293 2.281394 10.03955 5.57532 4.52091 -2.529250 -1.660176 -1.085989 6.91347 0.31986 4.93714 -0.954916 2.001642 2.245355 7.59955 0.30095 7.77286 -1.572370 -2.239339 -2.814232 7.83359 4.64561 8.67017 0.209651 0.517005 -2.740792 6.34671 1.59873 9.78870 -1.939720 0.472548 2.351360 6.64016 7.13867 1.06338 1.913677 -1.912773 -1.573768 10.23043 8.11410 2.42274 0.159812 2.823607 2.806651 7.20896 9.97212 11.27130 -1.742820 -1.279618 4.451034 10.02320 10.71408 4.19913 1.436469 2.327439 -3.081996 10.70920 10.94419 1.34330 2.975247 -1.916101 2.940862 6.30359 8.01377 4.43759 0.765529 -3.102824 1.947940 8.14008 5.83292 5.94810 -1.805821 0.322611 1.264519 9.80201 7.38314 9.05988 2.161909 -0.755656 0.964620 10.11631 10.25875 10.73735 -2.378970 -1.472167 2.325982 7.41367 9.73331 9.26711 0.379359 1.186865 -3.459630 6.78351 7.24134 9.96829 -2.451204 0.611996 2.165156 5.20571 11.12681 2.61280 0.074347 0.023420 0.425337 1.98379 10.95836 3.82165 3.619572 -1.856727 -5.635150 0.05915 2.93219 3.25429 -0.409354 -2.749925 -0.260093 11.55824 6.09491 3.60670 0.072091 1.399142 -0.520368 9.01387 4.70589 0.89993 -1.409598 0.138909 2.702419 7.02498 2.60156 7.83655 0.718707 0.716539 -2.747183 0.28411 3.25425 8.13326 -1.131725 1.972935 -0.231952 8.97334 0.56433 0.80672 1.033688 0.966294 0.113578 6.08086 8.89970 6.39764 2.423412 0.166350 0.547693 11.54910 10.63244 9.46620 -0.168439 0.413769 -0.758151 3.09583 0.32756 2.96531 0.746578 -0.921920 0.537573 1.56092 8.54189 3.98749 -1.500586 -1.899391 0.179505 8.84336 2.20846 4.07958 2.445772 0.845665 -0.341585 0.44900 3.49102 3.40429 2.412083 1.297370 1.007861 8.52484 5.93425 2.44035 -0.209812 -1.484420 -0.298618 9.09788 3.30041 7.31372 0.688474 0.142511 0.713880 10.64148 3.76605 6.58290 0.167387 0.391594 1.016404 8.67089 2.22387 9.90338 0.007766 -0.579915 2.103670 7.07046 8.19309 7.84867 0.816911 1.369995 -1.348774 11.27214 8.74816 8.05130 -0.883497 1.917087 0.139699 3.15907 10.52284 4.60755 1.807621 0.733337 -1.154955 0.26301 9.76964 3.47032 3.423297 -0.122941 -0.260194 9.95422 1.82886 2.20879 0.433623 -1.230647 -1.676253 11.14980 3.56756 1.43808 0.579613 2.210654 1.638233 7.50588 4.65270 3.69818 1.229308 -0.830218 1.115751 6.27578 2.61509 5.95333 2.032150 0.738121 1.484561 11.48934 5.12024 9.07748 0.054607 -0.800599 -1.953371 9.64101 2.49741 11.54657 -1.066870 -1.542235 -0.099298 7.74285 9.80487 5.76415 -0.141474 -1.129977 1.113388 10.15799 9.68646 6.94094 0.029819 -0.158047 1.411775 5.24181 10.00767 4.27485 -1.677478 1.560309 -0.725597 1.44554 8.49898 2.32281 -0.662830 2.608783 1.032507 10.50086 2.85872 5.03002 -0.522331 0.277299 -2.199672 10.89204 5.68450 1.55292 1.275440 -1.975124 1.558884 7.97431 3.20527 1.82319 -0.181636 0.502210 0.191425 8.01554 3.37009 4.82162 -0.342298 0.721888 -0.514271 10.24128 5.63152 7.63507 0.511644 -0.711530 -0.119972 8.28486 0.52763 10.23519 0.815617 0.909283 1.386696 9.15533 9.15880 7.52987 -0.199526 -0.121790 0.387355 10.08641 11.16516 8.27589 0.975186 -1.659006 0.126603 1.71385 11.07632 4.38533 -1.734336 0.333218 6.135620 5.50988 10.25865 10.61192 -0.473869 0.778122 -0.614613 10.01503 0.89774 1.44305 -2.102031 2.136388 0.816193 9.12841 5.85261 6.27703 -0.029091 -0.409255 0.262961 10.94305 9.65227 10.77093 -0.052391 0.454828 0.156448 1.62656 1.21576 3.28687 -0.590086 -1.089794 -0.797977 3.99297 10.63184 11.26198 0.948616 -0.979588 0.574107 10.55561 10.81166 0.37322 -0.477736 0.310917 -0.066790 8.35393 5.17516 4.77643 0.003070 -0.631294 -0.560507 9.20100 9.85686 11.41924 0.763422 0.148440 -0.839873 0.52550 1.19636 1.38542 1.327383 -0.130668 -0.174819 3.73866 2.14869 3.73941 1.353036 0.174777 0.175680 5.16944 5.60477 2.03294 0.022028 -1.077826 -0.038972 1.88006 4.81871 9.46371 0.235571 -0.257225 0.022366 4.35591 1.50269 0.77666 -0.154052 0.233296 -0.165898 0.11767 2.28762 10.92970 0.182922 -1.124320 0.070110 3.06244 7.94278 3.78972 1.353295 0.218645 -0.710112 2.46746 10.39917 11.23177 0.209421 -0.405442 -0.147860 2.72775 8.79917 5.10625 -1.283447 -0.103729 1.277593 1.49196 6.84591 7.51979 -1.154902 0.180388 -0.735546 10.34040 0.21053 6.73216 -0.536528 0.163048 0.295383 8.90803 1.32349 8.44117 -0.361001 -0.150456 -0.067710 9.30877 4.43035 11.35507 0.275466 0.048759 -0.443649 7.74332 9.36357 1.66340 -0.034618 0.643895 0.166057 9.84383 7.67151 5.89233 -0.293069 0.538854 -0.141071 9.49946 8.09907 10.68563 -0.882648 -0.773292 0.590271 2.62320 0.49194 1.09888 -1.171465 0.303660 0.552752 5.60817 2.65988 4.22376 -1.206969 -0.007101 -0.602460 5.70231 3.55352 1.86005 -0.087030 1.510929 -0.098094 2.63093 6.18982 8.61147 0.304785 -0.458905 0.076157 4.22199 3.12884 0.00218 -0.006134 -0.841312 -0.331824 0.79147 0.53538 11.18259 -0.190536 0.170462 -0.182905 4.97578 8.27492 2.92409 -1.115949 -0.252777 0.577486 1.00318 9.85620 10.56994 0.453394 -0.207065 0.974996 2.21168 8.55353 6.91502 0.920811 -0.043810 -0.888619 0.84344 6.40494 5.50275 -0.148505 0.126076 1.738374 10.49245 1.98613 6.44715 -0.702059 0.044973 0.140507 10.65760 1.59416 7.96161 -0.405658 0.206935 0.920801 11.08500 3.93445 10.93277 -0.912567 1.350066 0.041419 7.80615 11.25332 2.30624 0.060997 -0.609754 -0.309333 8.95553 8.23098 4.02833 0.198924 -0.361606 1.016580 9.00552 6.53163 0.25875 0.196517 0.277236 -0.082258 ----------------------------------------------------------------------------------- total drift: -0.000206 -0.003346 0.016835 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -879.0131511344 eV energy without entropy= -878.9778856909 energy(sigma->0) = -879.00139599 d Force = 0.6830626E+01[ 0.342E+01, 0.102E+02] d Energy = 0.7808654E+01-0.978E+00 d Force = 0.8917714E+02[ 0.436E+02, 0.135E+03] d Ewald = 0.8853581E+02 0.641E+00 -------------------------------------------------------------------------------------------------------- RANDOM_SEED = 730936953 0 0 maximum distance moved by ions : 0.39E-01 Prediction of Wavefunctions ALPHA= 1.907 BETA=-1.057 Iteration 5( 1) number of electron 544.0000028 magnetization Iteration 5( 2) number of electron 544.0000028 magnetization Iteration 5( 3) number of electron 544.0000028 magnetization Iteration 5( 4) number of electron 544.0000029 magnetization Iteration 5( 5) number of electron 544.0000028 magnetization Iteration 5( 6) number of electron 544.0000029 magnetization Iteration 5( 7) number of electron 544.0000029 magnetization Iteration 5( 8) number of electron 544.0000029 magnetization Iteration 5( 9) number of electron 544.0000029 magnetization Iteration 5( 10) number of electron 544.0000029 magnetization Iteration 5( 11) number of electron 544.0000029 magnetization ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Total -151.7309667 -166.2415872 -69.5804990 21.3977890 -2.4646105 -11.7423907 in kB -154.5416921 -169.3211131 -70.8694361 21.7941702 -2.5102659 -11.9599115 external PRESSURE = -131.5774138 kB Pullay stress = 0.0000000 kB kinetic pressure (ideal gas correction) = 29.44 kB total pressure = -102.14 kB Total+kin. -125.870 -145.004 -35.551 22.680 -0.837 -9.181 energy-cutoff : 400.00 volume of cell : 1573.04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.00376 2.18927 0.11915 0.181451 3.321174 -1.199620 5.01151 0.82266 4.68152 -0.617263 -1.487007 0.308955 1.51796 5.05193 1.79323 1.326534 -0.909359 0.355002 4.34349 4.11009 3.15701 -1.693262 0.407291 0.374380 1.88681 1.71383 5.93765 -0.029222 0.086872 0.861481 4.59169 1.29096 9.91296 0.122039 3.552830 -1.866890 1.19491 4.99184 7.02078 1.280912 -2.522546 -0.234940 4.10740 4.22821 8.43503 1.201370 0.446226 0.384844 2.03467 7.72295 0.12459 0.659188 -1.272329 -1.026348 4.65399 6.92129 4.46728 -1.118706 -1.195312 2.041269 1.02253 10.72518 1.44474 -0.964139 -1.792658 0.310814 3.49691 9.62828 2.55698 0.539791 0.369207 -0.644341 4.89727 6.91174 9.99014 -0.161411 -0.281965 0.607191 0.81151 10.55404 7.31325 1.293893 -0.245427 -0.631401 3.81076 9.81143 8.67570 -0.827495 -1.162345 -1.372034 7.13339 2.15766 11.29258 -1.624976 0.500733 2.514201 10.68910 0.71028 4.53186 -0.064224 0.180354 -1.292275 6.78944 5.16448 1.03585 -0.099007 -0.828615 -1.996629 9.85800 4.38662 3.21193 1.791814 -0.161554 1.472981 7.98406 1.09806 6.25736 -0.974012 -0.067942 -0.411748 10.43198 0.71002 10.28366 2.470478 0.927060 -2.244784 7.08558 4.65598 7.05411 -0.896288 -0.931458 3.611485 9.68336 3.76768 8.88580 -1.659578 0.822696 -0.371404 7.57224 8.00451 11.43484 -2.047515 -1.264205 -0.327495 10.77010 7.39222 4.07222 0.109570 1.718382 -2.154682 6.32724 10.73882 1.00759 -0.678875 2.307253 1.750885 9.61131 9.93486 2.58701 0.136494 -1.057777 1.687686 7.77122 7.73782 5.52802 -1.600716 0.713009 -2.012755 10.63153 6.58088 10.47571 1.187944 -0.314434 -1.762698 6.75530 10.35444 7.86453 -0.293744 2.902427 0.860715 9.37079 9.26255 9.21544 -2.695310 -2.350357 -1.584413 1.68927 0.95109 1.61333 -2.132160 0.649651 2.914260 4.87256 2.18331 3.37299 -1.056387 1.859140 2.247715 5.08098 4.54128 1.54236 1.388721 -0.903054 -0.326731 2.40462 5.09845 8.52766 1.037316 -0.818984 -2.569931 3.86366 2.03802 11.55639 -0.264751 0.577810 -1.163665 0.79813 1.41628 10.48212 -0.940211 1.074536 2.013124 3.92628 7.79448 2.97279 -1.128833 0.345601 0.832564 1.63033 9.75039 11.55470 -1.550093 -0.870464 -0.678015 4.22370 10.92456 3.77799 2.921190 -3.000372 1.731405 1.45380 9.69068 2.93215 -1.297934 -1.102484 -3.587749 2.02290 8.19045 5.90188 2.160418 0.082877 2.680287 0.92589 6.93871 6.54068 1.259828 1.138101 0.757906 10.15888 2.51057 3.85860 -3.003232 0.394788 2.474777 11.42461 4.71505 2.30057 -2.719064 0.464226 -5.051350 8.29943 4.68748 2.15235 2.464426 2.461171 -3.287094 9.92978 1.06089 6.14543 -0.860036 -2.133113 -1.048514 9.90364 1.65759 8.77729 3.584315 1.308316 -0.562641 7.37424 2.89172 6.59237 -3.782608 -2.341561 0.137462 10.16713 4.59539 10.64644 1.184078 0.302896 -1.561985 11.18933 4.42558 7.87257 2.731060 0.677722 0.669350 8.85305 1.58229 10.98842 -1.767206 0.824913 -0.646908 7.61135 10.16035 2.49164 2.436660 -0.728631 0.148440 9.55845 8.37366 5.02504 -1.725186 -1.019005 0.644526 7.25448 8.97636 6.81420 -3.053830 -1.465232 -1.779493 10.85916 10.04448 8.16213 1.944190 1.004255 -1.253667 9.46556 7.55743 0.11311 -1.221887 0.384228 -1.086242 1.64433 4.09314 0.23420 0.822442 -1.278347 2.461109 5.15029 5.16034 4.29656 -1.555983 1.487810 -0.730155 2.54974 4.32370 3.15790 1.558555 1.179819 -2.568820 3.82794 1.21441 6.14936 -1.361056 0.126111 -3.099382 1.07693 0.82946 4.48538 -1.562344 2.364091 1.215547 0.83375 0.91257 7.19317 2.808853 -1.349477 -2.027894 3.81330 2.21212 8.47857 2.074317 1.836701 2.875169 1.60384 3.70750 5.70165 0.009014 -1.768203 2.444615 4.77456 4.94589 9.90656 -0.389194 2.501067 -1.771410 5.18461 4.86002 6.99952 2.121141 -1.233775 2.427291 1.57431 7.01339 1.67782 0.728542 -2.497379 -3.169678 4.26171 10.08674 0.99084 -0.855941 0.245092 -0.436404 3.26761 7.00294 5.82646 3.734070 -1.436748 -2.401094 1.15377 7.57293 4.28985 -11.897061 -21.580048 7.149922 4.15792 7.79250 8.61809 1.055463 1.490233 2.569732 0.75900 9.43610 5.78503 -0.095884 3.549274 3.396794 4.47122 10.76397 10.16729 1.236810 -1.041753 0.835487 4.88631 10.52988 7.46612 1.097064 -1.381257 2.810568 2.02621 10.09812 8.75418 2.733893 0.194885 -2.733145 3.98265 7.53255 11.58552 -1.831890 -1.259683 -3.151480 0.97141 6.85814 10.39630 -1.314259 1.530417 2.655532 6.38239 1.18632 1.05757 1.468927 -0.345080 -2.888004 7.16684 4.18878 11.23018 -0.596100 -1.514497 1.707001 10.03311 5.56802 4.50171 -2.979293 -2.059164 -1.053631 6.90815 0.33699 4.95648 -1.081194 1.953495 2.014818 7.56942 0.28198 7.74067 -1.217526 -1.842651 -2.425883 7.82054 4.64235 8.64250 0.012144 0.558042 -2.422187 6.33689 1.59364 9.80818 -1.806961 0.572398 2.099257 6.65927 7.13007 1.04510 1.694008 -1.880722 -1.344557 10.22963 8.14757 2.44705 0.028041 2.794089 2.594307 7.19305 9.96290 11.32048 -1.355164 -1.717623 3.054814 10.04235 10.75534 4.18067 1.215724 1.626260 -3.073904 10.73409 10.93635 1.37811 2.396045 -1.323202 2.101919 6.31247 7.97853 4.45148 0.891499 -3.008556 1.872898 8.13174 5.83807 5.96134 -1.911791 0.886707 1.492937 9.81670 7.39271 9.07201 2.189743 -0.809503 0.782613 10.11066 10.25123 10.75963 -2.573578 -1.705342 1.582479 7.41553 9.74809 9.22115 0.507909 0.852114 -1.513642 6.74590 7.23287 10.00156 -2.262449 0.745251 1.795769 5.29986 11.13227 2.52250 0.323993 -0.111952 0.312988 2.26356 10.96233 3.75270 -1.179949 0.388551 1.749319 0.24836 2.97166 3.18547 -2.644218 -3.901210 -3.664946 11.58479 6.39636 3.76558 1.506233 -3.138606 -1.995950 8.96931 4.73938 0.92032 -1.453026 -0.048822 3.337469 7.04713 2.67011 7.78611 0.472659 0.221582 -2.519594 0.30524 3.30483 8.13607 -1.498947 1.965819 -0.376704 9.07310 0.49133 0.99689 -0.444303 0.102263 -0.859238 6.14878 8.92747 6.38531 1.416770 -0.111828 0.469641 0.02368 10.75651 9.54285 -0.567628 0.426512 -0.738157 3.01454 0.38525 2.86050 0.543236 -1.203397 1.034275 1.44993 8.21532 4.03672 9.974989 22.513073 -8.955740 8.88244 2.21064 4.08572 2.169956 0.823149 -0.304453 0.58738 3.31736 3.58950 3.975173 2.915799 4.146210 8.58201 5.90756 2.44427 -0.531051 -1.259549 -0.293244 9.36444 3.37960 7.48550 -0.656540 -0.609368 -0.820535 10.59215 3.68636 6.52097 0.330782 0.429938 0.925923 8.58552 2.24332 9.96394 0.567810 -0.441699 1.915726 7.09086 8.27954 7.87365 0.824451 1.035294 -1.617934 11.23749 8.78110 7.99466 -0.722873 2.136065 0.401237 3.09874 10.50877 4.55159 1.591735 1.023947 -0.657625 0.42449 9.78141 3.54178 2.644996 -0.199139 -0.067833 9.98572 1.68615 1.88647 3.099126 5.499942 4.133023 11.13994 3.55488 1.47175 0.689455 2.883328 1.616634 7.52328 4.63332 3.97646 1.561072 -1.701324 1.364073 6.30823 2.57618 5.98579 1.853323 1.006363 1.537109 11.48355 5.12254 9.05417 0.117864 -0.814872 -2.210530 9.67119 2.47838 11.58032 -1.324250 -1.568529 -0.367598 7.77259 9.76145 5.74253 -0.126523 -1.052783 1.420946 10.08349 9.64442 6.90029 0.536667 0.130096 1.099722 5.25146 10.02296 4.26657 -1.782568 1.754755 -0.948068 1.42985 8.54460 2.38224 -0.583037 2.501989 0.972080 10.53313 2.86985 4.98808 -0.789957 0.088492 -1.970430 10.92284 5.68276 1.61622 1.069481 -2.060166 1.056705 7.93641 3.10570 1.76997 -0.328780 0.192532 -0.011651 8.07795 3.47443 4.53580 -0.889805 1.403464 -0.470098 10.14749 5.68381 7.62457 0.531189 -0.766547 -0.187210 8.32186 0.54259 10.21324 0.782709 1.067931 1.682727 9.46486 9.20739 7.70147 -2.035979 -0.635693 -1.499123 10.05307 11.14471 8.36114 1.221577 -1.687001 -0.294042 1.79066 10.93495 4.56679 1.491935 -0.193513 -1.170511 5.49794 10.23767 10.63546 -0.590092 0.920646 -0.990390 9.72589 1.24638 1.49816 -3.076759 -4.714993 -4.216324 9.13129 5.84937 6.27559 -0.277261 -0.370710 0.361399 10.90873 9.61538 10.69281 -0.020246 0.617824 0.488102 1.66074 1.13183 3.14001 -0.187931 -0.610791 -1.723163 4.13887 10.57311 11.38527 -0.187481 -1.163617 1.291224 10.57845 10.90302 0.37320 -0.584508 0.174589 0.595251 8.42006 5.07104 4.68073 0.053780 -0.368411 -0.492379 9.15111 9.74389 11.32289 1.234374 0.504938 -0.598871 0.57791 1.20366 1.42841 0.715116 -0.089046 -0.470274 3.79681 2.18210 3.84645 0.576827 0.003999 -0.026918 5.21297 5.53643 2.02417 0.054677 0.383479 0.729223 1.93466 4.85120 9.45338 -0.321953 -0.534071 0.866389 4.35122 1.54926 0.76866 0.113405 -0.209948 0.376754 0.07202 2.22359 11.02559 0.464187 -0.893096 -0.171935 3.09942 7.97901 3.82352 1.637850 0.241144 -0.992859 2.42516 10.42032 11.24696 0.597907 -0.464964 -0.204348 2.69793 8.81115 5.14710 -1.388414 -0.413611 1.062335 1.38565 6.73810 7.59220 -1.389118 0.690643 -1.147957 10.31269 0.19597 6.69761 -0.462372 0.257758 0.455798 8.92906 1.35941 8.47176 -0.568972 -0.223536 -0.369805 9.31892 4.45060 11.32881 -0.071509 -0.056104 -0.145095 7.74818 9.39786 1.67001 -0.076677 0.516557 0.202868 9.83457 7.70660 5.93045 -0.405406 0.323379 -0.278302 9.39721 8.01157 10.60783 -0.872592 -0.963849 1.162230 2.56628 0.48873 1.09332 -0.267996 0.047105 0.077787 5.50902 2.65127 4.24144 -0.334399 0.389122 -0.186173 5.74108 3.57135 1.90309 -0.319471 1.790833 -0.337886 2.67852 6.16629 8.57171 0.305065 -0.174060 0.048932 4.18632 3.13228 11.62573 0.078022 -0.680694 -0.340095 0.75944 0.53336 11.21565 0.075655 0.462898 -0.669758 4.90512 8.30224 2.98110 0.712714 0.538252 0.607941 1.03161 9.83384 10.53721 0.394605 -0.162142 1.438373 2.29983 8.56238 6.92802 0.590500 -0.026880 -0.475117 0.78520 6.35859 5.60661 -0.631141 -0.304507 0.292194 10.47778 1.98279 6.38415 -0.695951 0.139322 0.475789 10.73186 1.69201 7.99407 -1.152183 -0.199149 1.136225 11.07938 3.96342 10.92312 -0.816514 1.188332 0.043456 7.81270 11.24055 2.23828 0.179089 -0.071969 -0.254741 8.90359 8.14236 4.03044 0.542639 -0.268251 1.252826 8.98940 6.55723 0.26268 0.053602 -0.264252 0.144201 ----------------------------------------------------------------------------------- total drift: 0.019867 0.005456 -0.023926 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -888.0316094626 eV energy without entropy= -888.0129727462 energy(sigma->0) = -888.02539722 d Force = 0.6116728E+01[-0.582E+01, 0.181E+02] d Energy = 0.9018458E+01-0.290E+01 d Force =-0.8929063E+02[-0.141E+03,-0.375E+02] d Ewald =-0.8854779E+02-0.743E+00 -------------------------------------------------------------------------------------------------------- RANDOM_SEED = 730936953 0 0 maximum distance moved by ions : 0.58E-01 Prediction of Wavefunctions ALPHA= 1.258 BETA=-0.619 Iteration 6( 1) number of electron 544.0000053 magnetization Iteration 6( 2) number of electron 544.0000044 magnetization Iteration 6( 3) number of electron 544.0000045 magnetization Iteration 6( 4) number of electron 544.0000046 magnetization Iteration 6( 5) number of electron 544.0000049 magnetization Iteration 6( 6) number of electron 544.0000048 magnetization Iteration 6( 7) number of electron 544.0000047 magnetization Iteration 6( 8) number of electron 544.0000047 magnetization Iteration 6( 9) number of electron 544.0000047 magnetization Iteration 6( 10) number of electron 544.0000047 magnetization Iteration 6( 11) number of electron 544.0000047 magnetization Iteration 6( 12) number of electron 544.0000048 magnetization Iteration 6( 13) number of electron 544.0000048 magnetization Iteration 6( 14) number of electron 544.0000048 magnetization Iteration 6( 15) number of electron 544.0000048 magnetization Iteration 6( 16) number of electron 544.0000048 magnetization Iteration 6( 17) number of electron 544.0000048 magnetization ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Total -115.9529391 -158.5248422 -32.0367782 2.8241155 -2.1657408 -13.7341644 in kB -118.1008979 -161.4614200 -32.6302403 2.8764306 -2.2058599 -13.9885816 external PRESSURE = -104.0641861 kB Pullay stress = 0.0000000 kB kinetic pressure (ideal gas correction) = 41.13 kB total pressure = -62.94 kB Total+kin. -76.333 -128.836 16.361 8.078 -8.313 -10.549 energy-cutoff : 400.00 volume of cell : 1573.04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.01476 2.20749 0.10824 -0.276829 3.422415 -1.073269 5.02263 0.82603 4.69413 -0.832946 -1.748757 -0.111005 1.53607 5.05356 1.79180 0.720303 -1.007356 0.687882 4.32863 4.11849 3.16842 -1.470222 0.206427 -0.639231 1.89348 1.72571 5.95389 -0.542628 -0.794919 -0.081217 4.59844 1.31979 9.89396 -0.174720 2.919956 -1.409231 1.21160 4.97429 7.00487 1.379259 -2.439932 0.136172 4.12301 4.22897 8.43786 1.031887 0.350574 0.100984 2.03357 7.70771 0.13141 0.719342 -1.074304 -1.275619 4.65875 6.90188 4.48241 -1.383774 -1.063069 1.860044 1.02912 10.71720 1.44296 -1.687221 -1.212046 -0.137282 3.50418 9.62983 2.53924 1.347328 0.861264 -0.887962 4.88727 6.91052 9.97866 -0.171630 -0.318827 0.845822 0.82772 10.55382 7.30354 1.213044 0.493736 -0.791426 3.79506 9.80045 8.65939 -0.142028 -0.895757 -0.535830 7.11205 2.15585 11.29886 -1.545078 0.446276 3.368262 10.68124 0.68930 4.52493 1.105182 1.085530 -1.309191 6.78943 5.16649 1.01517 -0.161187 -0.842384 -1.421366 9.85234 4.39824 3.22998 2.888025 -1.067351 0.298170 7.98423 1.08358 6.24685 -0.965487 0.420036 -0.350463 10.44960 0.71313 10.25988 2.849862 0.428891 -1.738122 7.07439 4.65639 7.07428 -0.665889 -0.915741 2.683525 9.66642 3.76360 8.87588 -1.443309 2.043885 4.431482 7.56648 8.00086 11.43569 -2.102511 -1.034126 -0.197824 10.78288 7.39050 4.05910 -3.288993 5.621672 -0.878683 6.32264 10.74006 1.00862 -0.380367 2.753683 2.331412 9.60166 9.92613 2.60711 0.330919 -0.652780 1.717142 7.76967 7.74106 5.50090 -1.771954 -0.271907 -1.330293 10.64347 6.58519 10.46309 1.005362 0.108962 -1.171231 6.74216 10.37161 7.88319 -1.232254 3.497229 -0.571810 9.34462 9.23922 9.19340 -3.423426 -2.563543 1.090344 1.69308 0.93749 1.63216 -2.024323 0.303136 3.571330 4.85736 2.18542 3.39545 -1.001301 1.762911 1.472705 5.09088 4.54726 1.53747 1.004008 -1.354296 -0.397326 2.41942 5.08701 8.50998 0.801129 -1.162213 -1.951345 3.84315 2.04366 11.55896 0.030530 -0.093459 -1.348478 0.81182 1.43188 10.49445 -1.026720 0.959855 2.385775 3.94315 7.81678 2.97867 -1.285544 -0.167573 0.406936 1.61000 9.73776 11.57073 -0.536918 -0.805655 -0.397297 4.23914 10.89823 3.80605 4.325089 -3.495530 1.391548 1.43524 9.66889 2.90374 2.285335 0.596289 -2.614496 2.07008 8.20730 5.95632 0.464869 -2.092266 2.123060 0.93055 6.91731 6.54834 2.067388 2.336023 1.611033 10.12647 2.51409 3.89163 -1.769234 0.512399 -0.128831 11.40062 4.72467 2.24194 -0.981505 -1.680891 -2.245239 8.32330 4.70514 2.12799 1.648529 2.495920 -2.463664 9.90537 1.04708 6.11092 -1.010662 -1.878073 -0.432441 9.93621 1.68105 8.80173 1.563540 1.122673 -0.321469 7.31423 2.86902 6.60127 0.183164 -0.716998 -1.703142 10.16456 4.61314 10.63743 0.219938 1.127783 -2.272892 11.20467 4.42103 7.86709 3.570934 1.687935 0.471765 8.83702 1.61485 11.00155 -1.996563 0.114634 -0.952047 7.64041 10.17728 2.51888 2.526138 -0.694167 0.192104 9.54918 8.35570 5.02326 -1.860914 -0.631024 0.620262 7.20447 8.96628 6.81263 1.646953 -0.407656 -1.552432 10.88037 10.06462 8.13807 2.222979 1.707677 -1.211166 9.43744 7.56301 0.11532 -1.058040 0.207136 -1.554930 1.65328 4.07972 0.26759 0.879907 -1.283715 2.139140 5.12721 5.17092 4.27244 -1.256666 1.378470 -0.308025 2.57153 4.34558 3.12208 1.485163 1.212567 -2.173660 3.82027 1.22195 6.11125 -1.309248 0.224549 -2.637265 1.06643 0.86568 4.49721 -1.467714 1.263274 1.808802 0.86281 0.89746 7.16899 2.647953 -1.242987 -1.513742 3.83809 2.23393 8.50645 1.993640 1.833543 2.541567 1.57872 3.69194 5.74239 0.311021 -1.874584 1.979441 4.75273 4.96842 9.87505 -0.055667 2.566054 -1.248452 5.20970 4.84118 7.03121 1.905811 -1.133550 2.217608 1.57936 6.99781 1.64040 0.751602 -2.551209 -2.608552 4.23886 10.09120 1.00844 -0.495095 0.013219 -0.810234 3.31108 6.98213 5.80605 3.735167 -1.040293 -2.541744 1.09361 7.52685 4.28881 -0.668950 3.008111 -2.414615 4.17650 7.79045 8.63870 0.852852 1.542639 2.160428 0.74157 9.47696 5.81542 0.411527 3.404129 3.453624 4.47759 10.74618 10.16219 1.491313 -1.270254 0.240836 4.89806 10.50655 7.49095 1.170406 -1.260626 2.354403 2.05864 10.10230 8.73533 2.352866 0.104491 -2.647747 3.94959 7.52791 11.54650 -1.791416 -1.228094 -2.883819 0.95325 6.87755 10.42563 -1.427323 1.282968 2.330596 6.40002 1.18123 1.02044 1.129614 -0.368230 -2.643944 7.16816 4.17032 11.26568 -0.558655 -1.451698 1.095227 10.01948 5.55576 4.47997 -2.466332 -1.298022 -0.933715 6.90023 0.35883 4.98068 -1.317073 1.819738 1.687299 7.53635 0.25857 7.70263 -0.864224 -1.411434 -1.979255 7.80753 4.64043 8.60898 0.190023 0.370440 -1.852347 6.32271 1.58993 9.83271 -1.436666 0.707640 1.803566 6.68246 7.11693 1.02357 1.394796 -1.921902 -0.994436 10.22889 8.18778 2.47762 -0.018212 2.486823 2.253847 7.17387 9.94955 11.37702 -0.973566 -2.144937 1.759195 10.06443 10.80052 4.15478 0.856762 0.468697 -3.066204 10.76475 10.92532 1.41799 2.300028 -1.182084 1.527338 6.32350 7.93605 4.46990 0.921672 -2.747194 1.764026 8.11879 5.84537 5.97818 -2.057835 1.266209 1.413356 9.83667 7.40033 9.08603 2.219944 -0.710591 0.721486 10.09879 10.23961 10.78572 -2.472522 -1.512975 0.950474 7.41862 9.76493 9.17154 0.810756 0.289769 0.459356 6.70284 7.22620 10.03917 -2.032963 0.853383 1.404186 5.40652 11.13341 2.44429 0.463789 -0.199280 0.053046 2.49779 10.98131 3.75126 -2.313388 1.768581 1.404808 0.33552 2.86057 2.97521 2.158038 1.040332 3.710659 0.03948 6.57668 3.84743 5.018156 -6.866002 -2.566698 8.86867 4.77098 1.06952 -0.353161 -0.365800 1.914548 7.08751 2.74721 7.63842 -0.513549 -0.859593 1.348630 0.26852 3.43129 8.12434 -1.406580 1.077804 -0.329050 9.15571 0.42227 1.15390 -0.495147 1.035122 -0.168726 6.27138 8.95092 6.39110 -3.114074 -0.450631 -1.147132 0.10636 10.89704 9.59102 -0.968213 0.378073 -0.638090 2.95422 0.39650 2.79560 0.612457 -1.765172 1.457582 1.72391 8.75761 3.74030 -0.879370 -2.165446 1.539040 9.00526 2.24460 4.08012 0.574698 0.200437 0.011390 0.87919 3.25623 3.93473 -1.640566 -1.480665 -3.477224 8.61868 5.83226 2.43688 -0.688895 -0.442886 -0.127923 9.60566 3.43527 7.62562 -1.993615 -1.854565 -5.008010 10.55558 3.62326 6.49478 0.718184 0.503985 0.599770 8.52206 2.24572 10.09843 0.998052 0.285298 0.189127 7.14307 8.40595 7.83619 0.803792 0.103705 -1.070322 11.17494 8.89648 7.95350 0.145479 1.500033 0.677850 3.09985 10.53422 4.47025 1.432011 0.575931 0.524396 0.68804 9.78548 3.61062 -1.664629 0.820832 1.950824 10.13683 1.75570 1.72367 -0.549874 0.752435 -0.396239 11.15668 3.65348 1.56783 0.593157 2.604799 0.925790 7.60093 4.54828 4.30739 0.893076 -2.364121 -0.057639 6.41221 2.57610 6.07758 -1.152317 0.322070 -0.130984 11.48231 5.09340 8.94554 0.046805 -0.736175 -2.139147 9.65026 2.39882 11.59988 -1.151062 -1.429549 -0.128235 7.79743 9.67740 5.77574 -0.131173 -0.944699 2.033863 10.02969 9.60741 6.90207 0.793394 0.492020 0.629693 5.19232 10.10597 4.22169 -1.500969 1.450267 -0.735637 1.39166 8.68678 2.47919 -1.215581 -1.159625 -1.570396 10.53492 2.88439 4.87009 -0.204875 0.349486 0.075324 10.99491 5.60151 1.72031 -0.401820 0.349405 -0.990233 7.88582 3.01356 1.71630 -0.255866 -0.181632 -0.204680 8.10603 3.63293 4.23184 -1.583588 1.671473 0.479847 10.07420 5.70652 7.60684 0.460787 -0.784095 -0.310456 8.38907 0.59876 10.25623 0.710631 1.190017 1.798406 9.69581 9.23144 7.81521 -3.131523 -1.043724 -3.161844 10.06687 11.05914 8.43504 1.376362 -1.478578 -0.737824 1.92504 10.78611 4.70308 1.063338 0.368116 -1.456504 5.46322 10.25223 10.62077 -1.050462 1.057219 -1.403202 9.31800 1.41305 1.39054 0.824152 -1.095874 0.532110 9.12347 5.83184 6.28810 -0.341039 -0.266352 0.466535 10.87363 9.60234 10.63353 0.095376 0.564652 0.694433 1.68767 1.02432 2.92664 0.211682 0.192838 -2.198253 4.27754 10.46948 11.55838 -1.353645 -1.088899 1.892505 10.57874 11.00113 0.39617 -0.449803 0.083794 0.860953 8.48825 4.95271 4.56603 0.922471 0.285911 0.341396 9.14886 9.65040 11.20342 1.427035 0.563930 -0.355873 0.65792 1.20752 1.45325 -1.314188 0.523173 -0.968417 3.87722 2.21566 3.95246 -0.869095 -0.184024 -0.012348 5.25861 5.48288 2.04354 0.131497 1.454770 1.274961 1.97683 4.86308 9.47649 -0.108720 -0.364513 0.257644 4.35090 1.58773 0.77519 0.112237 -0.332411 0.391052 0.04428 2.12509 11.11485 0.463519 -0.286077 -0.237970 3.19961 8.02454 3.81901 0.291689 0.232005 -0.122617 2.40594 10.42353 11.25426 0.569246 -0.707300 -0.017100 2.61452 8.80716 5.22895 -0.347778 0.081773 -0.257288 1.22572 6.65694 7.62032 -1.114102 1.155485 -0.508106 10.26714 0.19136 6.68066 -0.241664 0.150413 0.594467 8.92814 1.38671 8.48808 0.460140 0.136452 -0.219351 9.32631 4.46869 11.29695 -0.396078 -0.001622 0.272901 7.75007 9.45209 1.68444 -0.102844 -0.098903 -0.062501 9.80967 7.75417 5.95783 -0.397997 -0.041174 -0.145406 9.26128 7.88687 10.57490 -0.607456 -0.992631 1.204923 2.49901 0.48734 1.09075 1.009018 -0.366997 -0.594312 5.39697 2.65767 4.25192 0.975434 0.985450 0.707342 5.76753 3.65829 1.93308 -0.109490 1.122239 -0.325010 2.73788 6.13605 8.53384 0.155901 0.097900 -0.027114 4.15366 3.10946 11.60615 0.307831 0.120284 -0.311193 0.73033 0.54922 11.22287 0.428957 0.209857 -0.717009 4.86196 8.35033 3.06158 1.924776 1.060084 0.555924 1.07528 9.80523 10.56000 -0.218182 -0.079708 0.987632 2.41076 8.57019 6.92268 0.365207 0.113033 0.658769 0.70260 6.30048 5.72175 -1.384540 -0.694343 -1.488437 10.43624 1.98482 6.33950 -0.630699 0.220054 0.627974 10.76166 1.78218 8.07038 -0.602338 -0.533047 0.133446 11.04226 4.03825 10.91515 0.464529 0.121158 0.391668 7.82616 11.22500 2.16050 0.241381 0.232104 -0.023863 8.87259 8.04338 4.08091 0.654007 -0.231857 0.839691 8.97535 6.57264 0.27217 -0.005440 -0.617060 0.387291 ----------------------------------------------------------------------------------- total drift: 0.022453 0.024408 -0.002604 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -898.9960488115 eV energy without entropy= -898.9846000915 energy(sigma->0) = -898.99223257 d Force = 0.1932375E+02[-0.161E+01, 0.403E+02] d Energy = 0.1096444E+02 0.836E+01 d Force =-0.1402907E+03[-0.237E+03,-0.434E+02] d Ewald =-0.1540798E+03 0.138E+02 -------------------------------------------------------------------------------------------------------- RANDOM_SEED = 730936953 0 0 maximum distance moved by ions : 0.49E-01 Prediction of Wavefunctions ALPHA= 0.984 BETA=-0.155 Iteration 7( 1) number of electron 543.9999976 magnetization Iteration 7( 2) number of electron 543.9999977 magnetization Iteration 7( 3) number of electron 543.9999976 magnetization Iteration 7( 4) number of electron 543.9999975 magnetization Iteration 7( 5) number of electron 543.9999978 magnetization Iteration 7( 6) number of electron 543.9999976 magnetization Iteration 7( 7) number of electron 543.9999976 magnetization Iteration 7( 8) number of electron 543.9999976 magnetization Iteration 7( 9) number of electron 543.9999976 magnetization Iteration 7( 10) number of electron 543.9999976 magnetization Iteration 7( 11) number of electron 543.9999976 magnetization Iteration 7( 12) number of electron 543.9999976 magnetization ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Total -67.5812104 -112.7875453 40.7486019 -3.5651448 -12.6298138 -11.9811021 in kB -68.8331119 -114.8768671 41.5034454 -3.6311870 -12.8637735 -12.2030448 external PRESSURE = -47.4021778 kB Pullay stress = 0.0000000 kB kinetic pressure (ideal gas correction) = 45.36 kB total pressure = -2.04 kB Total+kin. -24.680 -77.062 95.628 -1.902 -19.728 -11.346 energy-cutoff : 400.00 volume of cell : 1573.04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.02538 2.23041 0.09586 -0.810755 3.213026 -0.645870 5.03260 0.82699 4.70659 -0.897683 -1.568406 -0.502990 1.55517 5.05382 1.79132 0.144788 -1.247265 0.724415 4.31175 4.12717 3.17895 -1.080811 -0.180736 -1.562259 1.89940 1.73651 5.97002 -0.889170 -1.705066 -1.000852 4.60496 1.35263 9.87303 -0.497942 2.270157 -0.816774 1.23019 4.95339 6.98915 1.665230 -1.735038 0.244416 4.14005 4.23022 8.44082 0.804887 0.142437 -0.215302 2.03347 7.69100 0.13648 0.794484 -0.753365 -1.880426 4.66160 6.88101 4.50008 -1.351074 -1.020954 1.415058 1.03339 10.70757 1.44098 -1.865680 -0.230029 -0.375880 3.51329 9.63255 2.52028 2.559573 1.554772 -1.331422 4.87703 6.90887 9.96834 -0.129981 -0.410006 1.152036 0.84560 10.55428 7.29274 1.324578 1.431442 -1.019342 3.77916 9.78825 8.64235 0.846469 -0.665799 0.423519 7.08858 2.15465 11.30977 -1.593039 0.615416 4.167431 10.67491 0.66981 4.51621 2.352797 2.804927 -1.363886 6.78920 5.16733 0.99253 -0.489870 -0.552177 -0.788557 9.85066 4.40839 3.24845 3.516422 -2.600435 -1.122749 7.98307 1.06968 6.23587 -1.155054 0.856077 -0.467145 10.47115 0.71683 10.23371 3.643249 0.128457 -1.086214 7.06230 4.65554 7.09813 -0.897765 -0.936876 1.308860 9.64750 3.76234 8.87204 -1.860195 1.797868 3.224698 7.55783 7.99578 11.43626 -2.323039 -0.555281 0.031829 10.79114 7.39651 4.04478 1.117278 1.760559 -1.611540 6.31753 10.74507 1.01285 0.435672 3.286471 2.568388 9.59247 9.91650 2.62956 0.397861 0.108851 1.653600 7.76567 7.74392 5.47196 -2.036311 -1.454049 -0.579041 10.65680 6.58965 10.44886 0.679968 0.569330 -0.512057 6.72733 10.39358 7.90107 -2.552430 3.923563 -2.046272 9.31374 9.21237 9.17285 -3.737328 -3.223462 1.226235 1.69038 0.92487 1.66246 -1.823594 -0.861783 -5.654431 4.83894 2.19318 3.42264 -0.834430 2.128324 1.503021 5.10400 4.54888 1.53132 0.326143 1.124327 0.253666 2.43679 5.07184 8.48603 0.428004 -1.285777 -0.842479 3.82274 2.04900 11.55721 0.757268 -0.932444 -0.964896 0.82222 1.45056 10.51444 -0.945398 1.103407 2.089989 3.95588 7.83855 2.98586 1.364972 0.647446 -0.373326 1.58794 9.72253 11.58548 0.919420 -0.833487 0.773245 4.26849 10.86066 3.83858 2.746900 -1.369730 -0.420375 1.42403 9.64900 2.86693 -2.515915 8.941219 -3.863368 2.11874 8.21743 6.01759 -1.254661 -4.995397 3.913073 0.94186 6.90342 6.56118 1.866460 1.067984 -0.627803 10.08839 2.51926 3.92425 3.080612 0.774703 -4.221373 11.37347 4.72888 2.17609 2.927934 -1.912589 4.431729 8.35247 4.73081 2.09571 -4.817124 0.920933 9.124892 9.87771 1.02724 6.07501 -1.079690 -1.322701 0.366596 9.97381 1.70811 8.82514 -1.122995 1.119002 0.513564 7.25481 2.84402 6.60469 7.647702 1.913482 -3.772925 10.16270 4.63451 10.62112 -0.820963 1.834979 -2.575170 11.23148 4.42189 7.86312 1.230813 4.514568 -1.573689 8.81458 1.64777 11.01162 -2.004443 -1.585568 0.252991 7.67759 10.19197 2.54674 2.433170 -0.300784 0.045532 9.53394 8.33572 5.02348 -1.596209 -0.041691 0.804479 7.15976 8.95489 6.80608 3.227329 1.216725 -4.291830 10.90872 10.09024 8.11011 2.499801 4.765040 -0.658970 9.40591 7.56926 0.11254 -1.041790 -0.780737 -1.606924 1.66435 4.06321 0.30615 0.885299 -1.191631 1.764418 5.10110 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6.90006 10.46058 -1.515775 0.993253 1.930022 6.42038 1.17525 0.97693 0.494479 -0.809442 -2.386532 7.16815 4.14836 11.30382 -0.437881 -1.430623 0.384882 9.99991 5.54037 4.45597 -1.436918 0.021917 -0.323953 6.88914 0.38506 5.00894 -1.608926 1.571846 1.244682 7.50120 0.23175 7.65981 -0.455799 -0.890731 -1.510291 7.79497 4.63941 8.57100 0.693301 0.177433 -0.765535 6.30506 1.58792 9.86160 -0.915805 0.866192 1.388937 6.70902 7.09916 0.99964 1.029903 -1.969801 -0.561070 10.22812 8.23399 2.51363 0.123747 1.902397 1.943326 7.15234 9.93101 11.43781 -0.719778 -2.432616 0.688035 10.08858 10.84683 4.12150 0.267449 -1.259900 -3.082999 10.80096 10.91144 1.46155 2.175728 -1.131111 0.987393 6.33676 7.88693 4.49257 0.658437 -2.447739 1.429694 8.10088 5.85572 5.99843 -2.149495 1.451935 1.027832 9.86199 7.40623 9.10178 2.117993 -0.492434 0.634163 10.08097 10.22433 10.81410 -1.876315 -0.998489 0.406724 7.42367 9.78247 9.12304 1.309908 -0.453242 2.372968 6.65487 7.22158 10.08017 -1.816062 0.890566 0.939931 5.53108 11.12686 2.36812 0.313188 -0.284773 -0.060069 2.64274 11.06854 3.80404 -3.023541 2.893429 -0.305401 0.50597 2.78962 2.90816 1.567488 0.717543 3.214109 0.31783 6.49202 3.83022 2.437762 -0.868346 -0.477733 8.75441 4.78847 1.29261 5.987148 -0.285378 -10.194423 7.10808 2.79113 7.54279 -1.326282 -1.470510 7.352848 0.17751 3.59934 8.09992 1.142482 -3.438144 0.534701 9.21921 0.39316 1.30440 -1.159104 2.492970 -0.075929 6.27379 8.95699 6.35263 -4.321260 -0.509018 -1.478420 0.15168 11.05216 9.61457 -1.313105 0.196161 -0.487001 2.91753 0.33963 2.78697 0.718591 -2.308453 1.816501 1.96395 9.21634 3.50329 5.762179 -3.510780 6.357215 9.15027 2.28630 4.07495 -5.587040 -1.343103 1.168862 1.10767 3.13796 4.14576 -1.529576 -0.643120 -3.304102 8.62876 5.73986 2.42454 -0.437379 1.726449 0.397889 9.76994 3.41937 7.57245 -1.788624 -1.402944 -3.834732 10.54673 3.57962 6.49174 0.454502 0.323749 0.341192 8.49713 2.25913 10.24022 0.687505 2.306104 -2.981549 7.22631 8.53636 7.75742 0.976072 -1.652492 1.535859 11.11800 9.06975 7.93850 1.285835 -1.831684 0.579538 3.15622 10.58190 4.40915 1.596926 -0.585318 1.994506 0.88735 9.82124 3.75475 -2.258431 0.831514 1.330132 10.26672 1.85430 1.54557 -0.437733 0.640240 -0.235730 11.19631 3.85261 1.69963 -0.492848 -2.845034 -2.682821 7.71304 4.37200 4.63609 -0.136195 -1.485704 -0.920477 6.47172 2.58845 6.16431 -7.634763 -1.694401 -3.797767 11.48287 5.03584 8.75435 0.272737 0.856089 0.078863 9.58491 2.26409 11.61450 -0.061162 -0.781065 0.422715 7.81722 9.55689 5.88745 -0.257441 -0.422785 2.579733 10.00652 9.58938 6.92816 0.639832 0.735027 0.253940 5.07524 10.24495 4.14842 1.702637 -1.456062 0.891557 1.30656 8.78420 2.51552 -2.615903 -7.352357 -3.563850 10.52879 2.91242 4.75500 1.365986 1.253526 3.206903 11.05148 5.53375 1.78617 -2.882257 6.029200 -4.069026 7.82536 2.91441 1.65473 0.124230 -0.887185 -0.383310 8.07298 3.85594 3.94640 -1.355276 1.102474 1.160842 10.01870 5.69897 7.57714 0.305463 -0.699032 -0.409349 8.48370 0.70085 10.36863 0.409888 0.505577 1.512525 9.80590 9.21521 7.80692 -3.893278 -1.421843 -2.800069 10.13380 10.91652 8.48047 1.022550 -0.817854 -1.028226 2.10046 10.65148 4.78315 0.245159 0.912465 -0.990572 5.38797 10.30758 10.55192 -0.814666 0.663169 -1.233653 8.94193 1.53742 1.30346 1.424737 -2.271075 1.273129 9.10249 5.80402 6.31861 -0.147001 -0.137144 0.648783 10.84221 9.61108 10.60106 0.362886 0.378877 0.703780 1.72277 0.92426 2.62843 0.670963 1.050710 6.125676 4.36396 10.32381 0.17454 -0.777280 1.007048 -5.641503 10.56167 11.10247 0.45236 -0.262780 -0.014817 0.996731 8.59206 4.84541 4.46451 0.786946 0.351197 0.686833 9.20168 9.57867 11.07021 0.946357 0.367576 0.223558 0.68722 1.23158 1.44072 -2.036306 0.924905 -1.087716 3.92408 2.24212 4.05799 -1.615114 -0.282948 -0.144580 5.30932 5.48548 2.11211 -0.120351 0.445228 0.416260 2.01480 4.86089 9.50954 0.265703 -0.084989 -0.851692 4.35492 1.61337 0.79682 -0.218718 -0.104722 -0.169334 0.03443 2.01555 11.19492 0.160039 0.426709 -0.078638 3.31106 8.07903 3.80976 -1.245519 0.574496 1.409357 2.40868 10.39943 11.26091 0.386786 -0.894631 0.189560 2.51769 8.80632 5.30088 0.678797 1.315607 -2.847621 1.02280 6.62038 7.62882 -0.759553 1.437381 0.399137 10.21225 0.19256 6.68664 -0.064193 0.100420 0.564783 8.94497 1.41928 8.49593 1.045953 0.237701 -0.113287 9.31841 4.48671 11.27562 -0.301013 0.127479 0.313967 7.74800 9.50250 1.69647 -0.142846 -0.714794 -0.217814 9.76941 7.80015 5.97960 -0.315526 -0.464273 0.136050 9.10190 7.72386 10.58847 -0.035666 -0.858921 0.691825 2.47069 0.47179 1.06525 0.793978 -0.007732 -0.335304 5.32256 2.70211 4.28971 1.495166 0.940024 0.735993 5.78974 3.78855 1.95054 0.817043 -0.619507 0.230615 2.80327 6.10959 8.49493 -0.143576 0.086185 -0.091167 4.13289 3.09128 11.57456 0.513279 0.813491 -0.255707 0.71777 0.57317 11.20241 0.799109 -0.513254 -0.361539 4.89308 8.43934 3.16351 0.394340 0.039009 0.147546 1.11053 9.77354 10.62090 -1.222501 -0.010647 -0.543832 2.53579 8.58237 6.94277 0.119776 -0.019635 0.805668 0.56656 6.21557 5.77944 -1.139147 0.988153 -0.150080 10.37037 1.99534 6.31910 -0.613900 -0.068685 0.532780 10.76821 1.85178 8.15185 0.858355 -0.548342 -1.422948 11.02306 4.11775 10.92229 1.538436 -0.808745 0.720090 7.84894 11.21841 2.08179 0.294760 0.124618 0.405610 8.86684 7.93545 4.16378 0.524460 -0.424384 -0.107717 8.96110 6.56423 0.29660 0.218773 -0.282600 0.634443 ----------------------------------------------------------------------------------- total drift: 0.020889 0.038800 0.040710 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -901.7428330137 eV energy without entropy= -901.7066984711 energy(sigma->0) = -901.73078817 d Force = 0.2827719E+00[-0.135E+02, 0.141E+02] d Energy = 0.2746784E+01-0.246E+01 d Force =-0.2868902E+03[-0.350E+03,-0.223E+03] d Ewald =-0.2884849E+03 0.159E+01 -------------------------------------------------------------------------------------------------------- RANDOM_SEED = 730936953 0 0 maximum distance moved by ions : 0.49E-01 Prediction of Wavefunctions ALPHA= 1.374 BETA=-0.692 Iteration 8( 1) number of electron 543.9999880 magnetization Iteration 8( 2) number of electron 543.9999881 magnetization Iteration 8( 3) number of electron 543.9999878 magnetization Iteration 8( 4) number of electron 543.9999879 magnetization Iteration 8( 5) number of electron 543.9999879 magnetization Iteration 8( 6) number of electron 543.9999880 magnetization Iteration 8( 7) number of electron 543.9999879 magnetization Iteration 8( 8) number of electron 543.9999879 magnetization Iteration 8( 9) number of electron 543.9999879 magnetization Iteration 8( 10) number of electron 543.9999879 magnetization Iteration 8( 11) number of electron 543.9999879 magnetization Iteration 8( 12) number of electron 543.9999879 magnetization Iteration 8( 13) number of electron 543.9999879 magnetization Iteration 8( 14) number of electron 543.9999879 magnetization ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Total -60.2058025 -96.3930732 42.4437331 -10.7210582 -4.6153728 -9.1765976 in kB -61.3210790 -98.1786972 43.2299778 -10.9196594 -4.7008698 -9.3465886 external PRESSURE = -38.7565995 kB Pullay stress = 0.0000000 kB kinetic pressure (ideal gas correction) = 49.35 kB total pressure = 10.59 kB Total+kin. -7.505 -57.427 96.704 -7.232 -7.473 -7.662 energy-cutoff : 400.00 volume of cell : 1573.04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.03489 2.25774 0.08259 -1.331659 2.673937 -0.045362 5.04133 0.82580 4.71835 -0.666991 -1.445442 -0.980570 1.57446 5.05236 1.79184 -0.424743 -1.402059 0.229044 4.29339 4.13560 3.18733 -0.335555 -0.669288 -2.146059 1.90409 1.74496 5.98477 -0.812900 -2.078765 -1.540920 4.61079 1.38860 9.85098 -0.790771 1.754268 -0.064687 1.25107 4.93011 6.97377 1.492976 -0.469870 0.349280 4.15818 4.23166 8.44349 0.560408 -0.116010 -0.559283 2.03445 7.67325 0.13896 0.839468 -0.061333 -2.826655 4.66260 6.85873 4.51970 -1.121603 -0.442659 0.394923 1.03510 10.69761 1.43849 -2.368757 0.692259 -0.714012 3.52593 9.63742 2.49948 3.595777 0.707166 -1.416510 4.86661 6.90665 9.95960 -0.107481 -0.521473 1.538577 0.86530 10.55670 7.28055 1.348201 2.216006 -0.939526 3.76443 9.77512 8.62589 1.844799 -0.745684 0.935122 7.06293 2.15430 11.32641 -0.931495 0.990758 3.863277 10.67181 0.65418 4.50560 2.992803 4.611821 -0.993183 6.78830 5.16742 0.96881 -0.336058 -0.021008 -0.338907 9.85380 4.41496 3.26537 3.583359 -4.126558 -2.914836 7.98033 1.05695 6.22424 -1.764582 1.071527 -0.576547 10.49770 0.72070 10.20604 4.459070 0.129740 -0.167258 7.04896 4.65340 7.12379 -1.498644 -1.027793 -0.960083 9.62602 3.76354 8.87263 -0.451209 1.651857 0.475794 7.54599 7.98993 11.43687 -2.520750 0.086498 0.184473 10.80093 7.40493 4.02824 1.156899 1.031752 -1.154221 6.31301 10.75460 1.02061 1.370509 3.458544 1.634001 9.58382 9.90702 2.65429 0.698333 1.085179 1.571909 7.75888 7.74479 5.44223 -2.236845 -2.085927 0.539311 10.67105 6.59489 10.43393 0.420882 0.885348 -0.033798 6.70898 10.42095 7.91613 -3.530892 3.159711 -3.605377 9.27772 9.18109 9.15399 -3.127430 -3.757753 0.088912 1.68182 0.90947 1.67460 -3.202685 -0.278961 -12.513590 4.81784 2.20779 3.45466 -0.963900 3.051040 2.733177 5.11817 4.55411 1.52597 0.145794 2.782499 1.185181 2.45554 5.05254 8.45938 0.441962 -1.022577 -0.496939 3.80476 2.05134 11.55235 1.729043 -0.518430 -0.803711 0.82958 1.47279 10.54115 -0.938044 1.196209 1.450574 3.97300 7.86239 2.99185 2.489008 1.340682 0.873141 1.56884 9.70463 11.60272 1.678230 -0.959358 0.886014 4.30666 10.81869 3.86976 -3.949990 4.799120 -2.950657 1.40473 9.65785 2.81770 -0.359182 -1.745235 2.766702 2.16338 8.21150 6.09143 -0.310359 -3.779565 1.465066 0.95916 6.89296 6.57199 1.328746 -1.149651 -0.991731 10.06020 2.52692 3.94331 2.004474 0.941451 -2.445707 11.35573 4.72696 2.12448 2.256615 12.424220 6.075647 8.36616 4.75944 2.09276 -0.904248 -0.183604 -0.554243 9.84658 1.00315 6.04028 -0.887747 -0.942107 1.340747 10.00779 1.73877 8.85019 -1.196097 2.240428 -0.412962 7.21997 2.82516 6.59600 -0.834918 -0.684125 -0.112340 10.15820 4.66177 10.59653 0.186997 1.047918 -1.639068 11.26224 4.43727 7.85409 -2.546898 2.247941 -5.476081 8.78570 1.67559 11.02250 -2.678807 2.688930 0.026155 7.72258 10.20570 2.57474 2.148291 -0.249960 -0.741081 9.51356 8.31560 5.02628 -0.829430 0.348486 0.885110 7.12542 8.94741 6.78573 -2.391383 -0.076364 -4.270299 10.94510 10.13117 8.08004 4.579463 4.596249 -1.803925 9.37104 7.57299 0.10460 -1.001589 -1.987537 -1.477706 1.67756 4.04381 0.34895 0.887795 -0.963654 1.357156 5.07244 5.20224 4.22331 -0.847443 1.337018 0.760449 2.62506 4.39846 3.03570 0.537423 1.558157 -1.369312 3.79568 1.23877 6.01731 -1.326236 0.311148 -1.376950 1.03492 0.94610 4.53495 -1.335192 0.422398 2.164351 0.93936 0.85808 7.11144 2.071088 -1.326393 -0.141495 3.90171 2.29103 8.57935 1.506918 2.229668 1.219860 1.53144 3.64701 5.83700 0.948313 -2.273760 1.118543 4.70952 5.03226 9.80451 0.653884 2.731066 0.064852 5.27299 4.79565 7.10997 1.248403 -0.744723 1.692786 1.59487 6.94785 1.54869 0.641366 -3.042212 -0.569438 4.18738 10.09476 1.05611 -1.719054 -1.002455 5.796311 3.42463 6.93444 5.74692 2.907429 0.015549 -1.912958 0.96058 7.44745 4.26936 -4.223181 -3.393749 -3.454157 4.21904 7.79782 8.69408 0.121387 1.919877 0.805818 0.71007 9.58200 5.90079 0.566819 2.103481 2.566894 4.49874 10.70192 10.15132 -6.712964 1.476244 -3.138028 4.92999 10.45125 7.55637 0.830200 -0.745541 1.524716 2.13911 10.11129 8.67872 0.869580 0.221258 -2.330305 3.87052 7.50990 11.44857 -1.736123 -1.122964 -2.021776 0.90639 6.92496 10.50019 -1.517681 0.684651 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1.300577 -4.902371 0.512511 3.27423 10.60698 4.42502 1.572033 -0.666166 1.623242 0.99950 9.88909 3.95021 -0.213932 -0.463152 -2.379421 10.37971 1.97760 1.35837 0.867530 0.134985 -0.077002 11.21693 3.94193 1.72788 -1.857869 -10.607247 -6.791172 7.81990 4.13838 4.92926 0.358759 -0.138241 -2.013836 6.23657 2.53540 6.10447 0.452398 0.647267 0.787667 11.49396 5.01132 8.56621 2.094631 5.420778 6.085489 9.51719 2.09921 0.01542 1.858495 0.475759 1.729947 7.82707 9.42007 6.09872 0.866122 1.615212 0.416897 10.00804 9.59972 6.96405 0.791624 1.054311 -0.176609 5.02388 10.32774 4.10956 9.129848 -6.963401 3.433089 1.12049 8.59786 2.41431 0.658238 1.478219 1.158074 10.57539 2.98883 4.76369 0.339215 0.165457 1.664269 10.99681 5.69868 1.69500 -0.173181 -0.767986 -0.781350 7.76969 2.78101 1.57837 0.695506 -1.369136 -0.485813 7.98763 4.12149 3.70576 -0.122771 0.534258 1.468645 9.97498 5.66444 7.53163 0.025407 -0.405009 -0.668947 8.59415 0.82246 10.53941 -0.965797 -4.079744 -1.149050 9.76573 9.14411 7.69057 -3.723492 -1.504680 -1.185133 10.24018 10.74232 8.48621 -2.160183 2.044645 0.460227 2.28534 10.55207 4.82499 -0.486767 0.771938 -0.345228 5.28127 10.38853 10.43547 6.088948 -2.260664 1.269969 8.62083 1.57414 1.26552 0.453405 -1.303437 1.930474 9.07583 5.77091 6.37417 0.228853 0.021013 0.921988 10.82480 9.63445 10.59574 0.659933 0.298209 0.597677 1.78376 0.86475 2.56664 1.458766 0.768443 11.136599 4.42039 10.21701 0.20296 -0.329453 0.187940 -5.650842 10.53445 11.20323 0.54701 -0.097617 -0.204387 1.277847 8.72623 4.75166 4.38949 -1.767986 -0.226270 1.844947 9.29102 9.52113 10.94564 -0.512772 -0.405998 1.093553 0.63792 1.29133 1.38621 -0.266455 0.317946 -0.053061 3.90861 2.25765 4.15795 -0.907167 -0.226331 -0.772774 5.35539 5.50526 2.19675 -0.415852 -0.493042 -0.692163 2.06303 4.85542 9.50972 0.241784 0.006540 -1.154819 4.35050 1.63497 0.81192 -0.437017 0.067541 -0.570023 0.03075 1.92248 11.27196 -0.192755 0.861688 0.146785 3.37444 8.15569 3.85491 -1.128190 0.363066 0.938547 2.42635 10.34081 11.27487 0.162126 -0.850452 0.197732 2.44705 8.85626 5.26289 -0.407677 -0.639361 -0.368555 0.79056 6.63930 7.65273 -0.433220 1.712779 -0.199847 10.15489 0.19763 6.71443 -0.007226 0.208739 0.306203 9.00217 1.46102 8.49941 0.488650 -0.190074 -0.347955 9.29890 4.50965 11.26641 0.270027 0.207453 -0.191798 7.74041 9.52532 1.70008 -0.167785 -0.762135 0.227342 9.71698 7.82821 6.00662 -0.195738 -0.764080 0.207650 8.94115 7.52770 10.62873 0.655191 -0.681057 -0.064422 2.47301 0.45593 1.02681 0.100789 0.472508 0.260966 5.30586 2.78283 4.35590 0.899298 0.067484 -0.325213 5.84349 3.89490 1.97689 1.215074 -1.645952 0.648373 2.86311 6.08645 8.45249 -0.475018 -0.108729 -0.133680 4.13192 3.10449 11.53310 0.373110 0.354487 -0.171014 0.73606 0.57731 11.16801 1.123703 -1.083548 -0.065431 4.93943 8.52985 3.27113 -0.784638 -0.941795 -0.454532 1.09859 9.74144 10.66081 -1.501916 0.003245 -1.297962 2.66544 8.59379 6.99396 -0.398571 -0.402295 0.034155 0.38656 6.16880 5.83134 -0.186373 2.520826 0.910907 10.28080 2.00321 6.31925 -0.657158 -0.716194 0.281253 10.80789 1.90021 8.17839 0.745862 -0.720285 -1.376338 11.06324 4.16604 10.95723 0.070856 -0.243144 0.120534 7.88309 11.21663 2.01873 0.386634 -0.075401 0.806245 8.88132 7.81115 4.24249 0.377997 -0.901079 -0.967818 8.95528 6.54491 0.34553 0.544806 0.358010 0.918056 ----------------------------------------------------------------------------------- total drift: -0.026049 0.030687 -0.020118 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -911.6394785167 eV energy without entropy= -911.5570588840 energy(sigma->0) = -911.61200531 d Force = 0.9852197E+01[-0.555E+01, 0.253E+02] d Energy = 0.9896646E+01-0.444E-01 d Force =-0.1141818E+03[-0.161E+03,-0.670E+02] d Ewald =-0.1125733E+03-0.161E+01 -------------------------------------------------------------------------------------------------------- RANDOM_SEED = 730936953 0 0 maximum distance moved by ions : 0.42E-01 Prediction of Wavefunctions ALPHA= 1.251 BETA=-0.527