Loading configuration from file "POSCAR": configuration name = "mof5.cfg" num_species = 4, np = 106; Loading species designation from file "POTCAR": 8 Zn atoms assigned; 26 O atoms assigned; 48 C atoms assigned; 24 H atoms assigned; ------------- Chemical Species Report ----------- Idx Type Z Avg.Mass Count Abundance Wt.Pct. 0 Zn 30 65.390 8 7.55% 33.98% 1 O 8 16.000 26 24.53% 27.02% 2 C 6 12.011 48 45.28% 37.45% 3 H 1 1.000 24 22.64% 1.56% ------------------------------------------------- step = 0, pote = -742.229739 eV stress = 3.042 3.023 3.057 0.024 -0.008 -0.008 GPa | 12.8345 0 12.8345 | H0 = | 12.8345 12.8345 0 | [A]; | 0 12.8345 12.8345 | total force norm = 9.0e+01, max force on one atom = 2.7e+01 eV/A OUTCAR -> "/local/samanta/out/v00000.cfg" step = 1, pote = -634.39182 eV stress = -3.326 -3.289 -3.382 -0.068 -0.014 -0.014 GPa | 12.366725 -0.002531 12.364423 | H = | 12.361799 12.364727 0.002395 | [A]; | -0.002539 12.369661 12.364431 | | -0.035872 -0.00028 0.00009 | eta = | -0.00028 -0.035652 0.00009 |; | 0.00009 0.00009 -0.036045 | total force norm = 1.3e+02, max force on one atom = 2.8e+01 eV/A OUTCAR -> "/local/samanta/out/v00001.cfg" step = 2, pote = -759.374729 eV stress = 3.755 3.749 3.752 -0.053 -0.006 -0.006 GPa | 12.694383 -0.000758 12.693693 | H = | 12.692907 12.693784 0.000717 | [A]; | -0.00076 12.695262 12.693696 | | -0.010885 -0.000086 0.000028 | eta = | -0.000086 -0.010818 0.000028 |; | 0.000028 0.000028 -0.010938 | total force norm = 5.1e+01, max force on one atom = 1.4e+01 eV/A OUTCAR -> "/local/samanta/out/v00002.cfg" step = 3, pote = -764.531556 eV stress = 4.106 4.086 4.109 -0.034 -0.008 -0.007 GPa | 12.722967 -0.000603 12.722419 | H = | 12.721793 12.722491 0.000571 | [A]; | -0.000605 12.723667 12.722421 | | -0.008674 -0.000069 0.000022 | eta = | -0.000069 -0.00862 0.000022 |; | 0.000022 0.000022 -0.008717 | total force norm = 4.5e+01, max force on one atom = 1.0e+01 eV/A OUTCAR -> "/local/samanta/out/v00003.cfg" step = 4, pote = -766.125767 eV stress = 4.204 4.179 4.212 -0.009 -0.009 -0.009 GPa | 12.760833 -0.000399 12.760471 | H = | 12.760057 12.760519 0.000377 | [A]; | -0.0004 12.761296 12.760472 | | -0.005738 -0.000046 0.000015 | eta = | -0.000046 -0.005702 0.000015 |; | 0.000015 0.000015 -0.005766 | total force norm = 3.6e+01, max force on one atom = 7.2e+00 eV/A OUTCAR -> "/local/samanta/out/v00004.cfg" step = 5, pote = -766.453934 eV stress = 4.226 4.208 4.234 -0.019 -0.011 -0.011 GPa | 12.748125 -0.000467 12.7477 | H = | 12.747215 12.747756 0.000442 | [A]; | -0.000469 12.748667 12.747702 | | -0.006724 -0.000053 0.000017 | eta = | -0.000053 -0.006682 0.000017 |; | 0.000017 0.000017 -0.006757 | total force norm = 3.8e+01, max force on one atom = 6.8e+00 eV/A OUTCAR -> "/local/samanta/out/v00005.cfg" step = 6, pote = -761.505855 eV stress = -2.528 -2.399 -2.478 -0.092 0.013 0.012 GPa | 12.12956 0.002899 12.127669 | H = | 12.128872 12.132193 0.003586 | [A]; | 0.002831 12.132949 12.127737 | | -0.053547 0.000079 0.00013 | eta = | 0.000079 -0.053302 0.000135 |; | 0.00013 0.000135 -0.053686 | total force norm = 8.0e+01, max force on one atom = 1.4e+01 eV/A OUTCAR -> "/local/samanta/out/v00006.cfg" step = 7, pote = -784.164881 eV stress = 2.332 2.382 2.344 -0.048 -0 -0 GPa | 12.446654 0.001173 12.445514 | H = | 12.445852 12.447748 0.001975 | [A]; | 0.00114 12.448583 12.445548 | | -0.029836 0.000013 0.000073 | eta = | 0.000013 -0.029693 0.000076 |; | 0.000073 0.000076 -0.029922 | total force norm = 2.7e+01, max force on one atom = 4.0e+00 eV/A OUTCAR -> "/local/samanta/out/v00007.cfg" step = 8, pote = -787.062118 eV stress = -3.466 -3.625 -3.552 0.183 -0.007 -0.008 GPa | 12.011555 0.007106 12.008822 | H = | 12.015708 12.013387 0.002954 | [A]; | 0.007084 12.009258 12.008846 | | -0.062171 0.00041 0.000107 | eta = | 0.00041 -0.06234 0.000109 |; | 0.000107 0.000109 -0.06237 | total force norm = 5.9e+01, max force on one atom = 1.2e+01 eV/A OUTCAR -> "/local/samanta/out/v00008.cfg" step = 9, pote = -792.772366 eV stress = -0.302 -0.353 -0.336 0.061 -0.009 -0.01 GPa | 12.205421 0.004463 12.203399 | H = | 12.207367 12.206925 0.002517 | [A]; | 0.004435 12.205008 12.203427 | | -0.047906 0.000236 0.000092 | eta = | 0.000236 -0.047938 0.000094 |; | 0.000092 0.000094 -0.048056 | total force norm = 3.0e+01, max force on one atom = 5.9e+00 eV/A OUTCAR -> "/local/samanta/out/v00009.cfg" step = 10, pote = -799.778002 eV stress = -3.104 -3.113 -3.102 -0.007 0.015 0.016 GPa | 12.007724 0.004878 12.006546 | H = | 12.008732 12.00866 0.003871 | [A]; | 0.004876 12.007655 12.006548 | | -0.062484 0.000214 0.000141 | eta = | 0.000214 -0.06249 0.000141 |; | 0.000141 0.000141 -0.06257 | total force norm = 1.7e+01, max force on one atom = 3.4e+00 eV/A OUTCAR -> "/local/samanta/out/v00010.cfg" step = 11, pote = -799.986316 eV stress = -2.595 -2.607 -2.597 0.009 0.013 0.013 GPa | 12.036311 0.004818 12.035011 | H = | 12.037455 12.037329 0.003675 | [A]; | 0.004813 12.036192 12.035017 | | -0.060391 0.000218 0.000134 | eta = | 0.000218 -0.0604 0.000134 |; | 0.000134 0.000134 -0.060486 | total force norm = 1.4e+01, max force on one atom = 2.5e+00 eV/A OUTCAR -> "/local/samanta/out/v00011.cfg" step = 12, pote = -802.182138 eV stress = 0.157 0.174 0.138 -0.03 -0.03 -0.027 GPa | 12.101684 0.004022 12.100635 | H = | 12.102791 12.103265 0.002915 | [A]; | 0.00405 12.102131 12.100608 | | -0.055575 0.000189 0.000108 | eta = | 0.000189 -0.05554 0.000106 |; | 0.000108 0.000106 -0.055652 | total force norm = 9.3e+00, max force on one atom = 2.3e+00 eV/A OUTCAR -> "/local/samanta/out/v00012.cfg" step = 13, pote = -802.18859 eV stress = 0.022 0.036 0.002 -0.031 -0.03 -0.029 GPa | 12.098305 0.004063 12.097244 | H = | 12.099415 12.099858 0.002954 | [A]; | 0.004089 12.098724 12.097218 | | -0.055825 0.000191 0.000109 | eta = | 0.000191 -0.055792 0.000108 |; | 0.000109 0.000108 -0.055903 | total force norm = 8.8e+00, max force on one atom = 2.3e+00 eV/A OUTCAR -> "/local/samanta/out/v00013.cfg" step = 14, pote = -802.776931 eV stress = 0.663 0.65 0.658 0.034 0.021 0.021 GPa | 12.118473 0.006465 12.118355 | H = | 12.119685 12.1197 0.005255 | [A]; | 0.006428 12.118527 12.118393 | | -0.054425 0.000281 0.000192 | eta = | 0.000281 -0.054424 0.000195 |; | 0.000192 0.000195 -0.054434 | total force norm = 5.8e+00, max force on one atom = 1.2e+00 eV/A OUTCAR -> "/local/samanta/out/v00014.cfg" step = 15, pote = -802.784427 eV stress = 0.534 0.526 0.528 0.027 0.017 0.017 GPa | 12.116256 0.006201 12.116034 | H = | 12.117457 12.117518 0.005002 | [A]; | 0.006171 12.11635 12.116066 | | -0.054579 0.000271 0.000183 | eta = | 0.000271 -0.054574 0.000185 |; | 0.000183 0.000185 -0.054595 | total force norm = 5.2e+00, max force on one atom = 1.2e+00 eV/A OUTCAR -> "/local/samanta/out/v00015.cfg" step = 16, pote = -803.085702 eV stress = 0.242 0.247 0.252 -0.019 -0.018 -0.016 GPa | 12.100477 0.005223 12.100847 | H = | 12.101293 12.101544 0.004409 | [A]; | 0.005186 12.100766 12.100885 | | -0.055716 0.00022 0.000161 | eta = | 0.00022 -0.055698 0.000163 |; | 0.000161 0.000163 -0.055689 | total force norm = 3.1e+00, max force on one atom = 5.8e-01 eV/A OUTCAR -> "/local/samanta/out/v00016.cfg" step = 17, pote = -803.089614 eV stress = 0.205 0.212 0.217 -0.021 -0.02 -0.017 GPa | 12.098619 0.005108 12.09906 | H = | 12.09939 12.099664 0.004339 | [A]; | 0.00507 12.098932 12.099098 | | -0.05585 0.000214 0.000158 | eta = | 0.000214 -0.05583 0.000161 |; | 0.000158 0.000161 -0.055818 | total force norm = 3.5e+00, max force on one atom = 6.0e-01 eV/A OUTCAR -> "/local/samanta/out/v00017.cfg" step = 18, pote = -803.1825 eV stress = 0.057 0.054 0.055 0.007 0.003 0.001 GPa | 12.084513 0.006505 12.084667 | H = | 12.085307 12.085349 0.005712 | [A]; | 0.006353 12.084707 12.08482 | | -0.056932 0.000262 0.000204 | eta = | 0.000262 -0.056929 0.000215 |; | 0.000204 0.000215 -0.05692 | total force norm = 2.1e+00, max force on one atom = 5.2e-01 eV/A OUTCAR -> "/local/samanta/out/v00018.cfg" step = 19, pote = -803.185421 eV stress = 0.116 0.114 0.115 -0 -0.002 -0.003 GPa | 12.086442 0.006314 12.086636 | H = | 12.087233 12.087306 0.005525 | [A]; | 0.006178 12.086652 12.086773 | | -0.056784 0.000256 0.000198 | eta = | 0.000256 -0.056779 0.000208 |; | 0.000198 0.000208 -0.05677 | total force norm = 1.7e+00, max force on one atom = 3.5e-01 eV/A OUTCAR -> "/local/samanta/out/v00019.cfg" step = 20, pote = -803.213643 eV stress = -0.078 -0.079 -0.079 -0.009 -0.011 -0.01 GPa | 12.078421 0.006703 12.078567 | H = | 12.079078 12.079174 0.006048 | [A]; | 0.006596 12.078625 12.078674 | | -0.057392 0.000266 0.000218 | eta = | 0.000266 -0.057385 0.000226 |; | 0.000218 0.000226 -0.057382 | total force norm = 1.5e+00, max force on one atom = 2.4e-01 eV/A OUTCAR -> "/local/samanta/out/v00020.cfg" step = 21, pote = -803.21394 eV stress = -0.101 -0.103 -0.102 -0.01 -0.012 -0.01 GPa | 12.077125 0.006766 12.077263 | H = | 12.077761 12.077861 0.006132 | [A]; | 0.006664 12.077328 12.077366 | | -0.057491 0.000268 0.000221 | eta = | 0.000268 -0.057483 0.000229 |; | 0.000221 0.000229 -0.057481 | total force norm = 1.7e+00, max force on one atom = 3.4e-01 eV/A OUTCAR -> "/local/samanta/out/v00021.cfg" step = 22, pote = -803.24051 eV stress = -0.151 -0.15 -0.15 -0.012 -0.014 -0.013 GPa | 12.075042 0.007598 12.075189 | H = | 12.075576 12.075745 0.007066 | [A]; | 0.007477 12.075332 12.075311 | | -0.057677 0.000294 0.000254 | eta = | 0.000294 -0.057664 0.000263 |; | 0.000254 0.000263 -0.057666 | total force norm = 1.4e+00, max force on one atom = 2.6e-01 eV/A OUTCAR -> "/local/samanta/out/v00022.cfg" step = 23, pote = -803.271396 eV stress = -0.225 -0.217 -0.218 -0.018 -0.014 -0.017 GPa | 12.069299 0.009892 12.069471 | H = | 12.069554 12.069912 0.009639 | [A]; | 0.009719 12.069831 12.069645 | | -0.05819 0.000365 0.000347 | eta = | 0.000365 -0.058164 0.000359 |; | 0.000347 0.000359 -0.058177 | total force norm = 2.3e+00, max force on one atom = 4.4e-01 eV/A OUTCAR -> "/local/samanta/out/v00023.cfg" step = 24, pote = -803.295248 eV stress = -0.206 -0.2 -0.202 -0.016 -0.012 -0.015 GPa | 12.070395 0.010789 12.070496 | H = | 12.070591 12.070907 0.010596 | [A]; | 0.010638 12.070864 12.070647 | | -0.058145 0.000397 0.000383 | eta = | 0.000397 -0.058122 0.000394 |; | 0.000383 0.000394 -0.058138 | total force norm = 2.0e+00, max force on one atom = 3.7e-01 eV/A OUTCAR -> "/local/samanta/out/v00024.cfg" step = 25, pote = -803.350059 eV stress = -0.134 -0.134 -0.136 -0.008 -0.009 -0.009 GPa | 12.073684 0.013479 12.07357 | H = | 12.073699 12.073893 0.013466 | [A]; | 0.013395 12.073963 12.073655 | | -0.058012 0.000491 0.00049 | eta = | 0.000491 -0.057998 0.000496 |; | 0.00049 0.000496 -0.05802 | total force norm = 1.8e+00, max force on one atom = 3.0e-01 eV/A OUTCAR -> "/local/samanta/out/v00025.cfg" step = 26, pote = -803.383799 eV stress = 0.041 0.028 0.024 0.014 0.009 0.012 GPa | 12.080263 0.01886 12.07972 | H = | 12.079917 12.079866 0.019208 | [A]; | 0.018911 12.080162 12.07967 | | -0.057745 0.00068 0.000706 | eta = | 0.00068 -0.057749 0.000702 |; | 0.000706 0.000702 -0.057785 | total force norm = 3.5e+00, max force on one atom = 6.9e-01 eV/A OUTCAR -> "/local/samanta/out/v00026.cfg" step = 27, pote = -803.404216 eV stress = 0.098 0.085 0.082 0.012 0.008 0.01 GPa | 12.081212 0.019736 12.080672 | H = | 12.080791 12.08076 0.02016 | [A]; | 0.019795 12.081125 12.080615 | | -0.05771 0.00071 0.000741 | eta = | 0.00071 -0.057713 0.000737 |; | 0.000741 0.000737 -0.05775 | total force norm = 3.2e+00, max force on one atom = 5.9e-01 eV/A OUTCAR -> "/local/samanta/out/v00027.cfg" step = 28, pote = -803.448505 eV stress = 0.124 0.115 0.11 0.004 0.002 0.003 GPa | 12.084062 0.022367 12.083531 | H = | 12.083414 12.083445 0.023017 | [A]; | 0.022448 12.084013 12.083451 | | -0.057607 0.000799 0.000847 | eta = | 0.000799 -0.057605 0.000841 |; | 0.000847 0.000841 -0.057646 | total force norm = 2.5e+00, max force on one atom = 4.1e-01 eV/A OUTCAR -> "/local/samanta/out/v00028.cfg" step = 29, pote = -803.46247 eV stress = 0.201 0.197 0.187 -0.013 -0.008 -0.008 GPa | 12.08976 0.027629 12.089247 | H = | 12.08866 12.088813 0.028732 | [A]; | 0.027754 12.089789 12.089122 | | -0.0574 0.000978 0.001058 | eta = | 0.000978 -0.057389 0.001049 |; | 0.001058 0.001049 -0.057438 | total force norm = 2.7e+00, max force on one atom = 5.3e-01 eV/A OUTCAR -> "/local/samanta/out/v00029.cfg" step = 30, pote = -803.469189 eV stress = 0.163 0.155 0.149 -0.005 -0.003 -0.001 GPa | 12.087608 0.025642 12.087089 | H = | 12.086679 12.086786 0.026574 | [A]; | 0.025751 12.087608 12.086981 | | -0.057478 0.00091 0.000978 | eta = | 0.00091 -0.05747 0.00097 |; | 0.000978 0.00097 -0.057516 | total force norm = 2.3e+00, max force on one atom = 4.3e-01 eV/A OUTCAR -> "/local/samanta/out/v00030.cfg" step = 31, pote = -803.49227 eV stress = 0.105 0.103 0.095 -0.004 -0.001 0.001 GPa | 12.086124 0.026035 12.085764 | H = | 12.085213 12.085415 0.026949 | [A]; | 0.026123 12.086239 12.085677 | | -0.0576 0.000924 0.000991 | eta = | 0.000924 -0.057585 0.000985 |; | 0.000991 0.000985 -0.057626 | total force norm = 1.9e+00, max force on one atom = 3.7e-01 eV/A OUTCAR -> "/local/samanta/out/v00031.cfg" step = 32, pote = -803.530944 eV stress = 0.006 0.019 0.01 0.002 0.012 0.01 GPa | 12.081671 0.027212 12.081791 | H = | 12.080813 12.081301 0.028073 | [A]; | 0.027239 12.082133 12.081764 | | -0.057965 0.000967 0.00103 | eta = | 0.000967 -0.057929 0.001028 |; | 0.00103 0.001028 -0.057956 | total force norm = 2.2e+00, max force on one atom = 3.2e-01 eV/A OUTCAR -> "/local/samanta/out/v00032.cfg" step = 33, pote = -803.533734 eV stress = -0.057 -0.04 -0.049 0.004 0.015 0.013 GPa | 12.080012 0.02765 12.08031 | H = | 12.079173 12.079768 0.028492 | [A]; | 0.027655 12.080603 12.080305 | | -0.058101 0.000983 0.001044 | eta = | 0.000983 -0.058057 0.001044 |; | 0.001044 0.001044 -0.058079 | total force norm = 2.7e+00, max force on one atom = 4.3e-01 eV/A OUTCAR -> "/local/samanta/out/v00033.cfg" step = 34, pote = -803.556159 eV stress = -0.072 -0.055 -0.063 0.004 0.013 0.012 GPa | 12.078942 0.027874 12.079329 | H = | 12.078193 12.078748 0.028626 | [A]; | 0.027878 12.079492 12.079324 | | -0.058184 0.000994 0.001049 | eta = | 0.000994 -0.058144 0.001049 |; | 0.001049 0.001049 -0.058156 | total force norm = 2.5e+00, max force on one atom = 3.7e-01 eV/A OUTCAR -> "/local/samanta/out/v00034.cfg" step = 35, pote = -803.607109 eV stress = -0.102 -0.09 -0.09 0.005 0.009 0.007 GPa | 12.075731 0.028545 12.076384 | H = | 12.075253 12.075686 0.029027 | [A]; | 0.028549 12.076161 12.076381 | | -0.058434 0.001028 0.001063 | eta = | 0.001028 -0.058402 0.001063 |; | 0.001063 0.001063 -0.058386 | total force norm = 2.0e+00, max force on one atom = 3.1e-01 eV/A OUTCAR -> "/local/samanta/out/v00035.cfg" step = 36, pote = -803.630305 eV stress = -0.212 -0.207 -0.194 0.013 0.005 0.002 GPa | 12.06931 0.029886 12.070496 | H = | 12.069373 12.069562 0.029828 | [A]; | 0.02989 12.069498 12.070494 | | -0.058933 0.001097 0.001092 | eta = | 0.001097 -0.058919 0.001092 |; | 0.001092 0.001092 -0.058847 | total force norm = 3.2e+00, max force on one atom = 6.1e-01 eV/A OUTCAR -> "/local/samanta/out/v00036.cfg" step = 37, pote = -803.634493 eV stress = -0.15 -0.143 -0.134 0.012 0.006 0.005 GPa | 12.071086 0.029515 12.072125 | H = | 12.070999 12.071256 0.029606 | [A]; | 0.029519 12.071341 12.072122 | | -0.058795 0.001078 0.001084 | eta = | 0.001078 -0.058776 0.001084 |; | 0.001084 0.001084 -0.058719 | total force norm = 2.6e+00, max force on one atom = 4.7e-01 eV/A OUTCAR -> "/local/samanta/out/v00037.cfg" step = 38, pote = -803.683226 eV stress = -0.187 -0.182 -0.175 0.01 0.006 0.004 GPa | 12.071548 0.029644 12.072479 | H = | 12.071517 12.071568 0.029679 | [A]; | 0.029652 12.071592 12.072472 | | -0.058764 0.001085 0.001087 | eta = | 0.001085 -0.05876 0.001087 |; | 0.001087 0.001087 -0.058696 | total force norm = 2.3e+00, max force on one atom = 3.9e-01 eV/A OUTCAR -> "/local/samanta/out/v00038.cfg" step = 39, pote = -803.783815 eV stress = -0.236 -0.24 -0.231 0.004 -0 -0.005 GPa | 12.072932 0.03003 12.07354 | H = | 12.07307 12.072504 0.029897 | [A]; | 0.030052 12.072348 12.073521 | | -0.058671 0.001106 0.001096 | eta = | 0.001106 -0.058713 0.001094 |; | 0.001096 0.001094 -0.058627 | total force norm = 2.8e+00, max force on one atom = 4.9e-01 eV/A OUTCAR -> "/local/samanta/out/v00039.cfg" step = 40, pote = -803.777205 eV stress = -0.274 -0.302 -0.286 -0.006 -0.011 -0.018 GPa | 12.075701 0.030801 12.075664 | H = | 12.076175 12.074376 0.030333 | [A]; | 0.030852 12.073859 12.07562 | | -0.058485 0.001147 0.001113 | eta = | 0.001147 -0.058617 0.001109 |; | 0.001113 0.001109 -0.058488 | total force norm = 6.9e+00, max force on one atom = 1.5e+00 eV/A OUTCAR -> "/local/samanta/out/v00040.cfg" step = 41, pote = -803.815923 eV stress = -0.262 -0.274 -0.263 -0.001 -0.007 -0.012 GPa | 12.074233 0.030392 12.074537 | H = | 12.074528 12.073383 0.030102 | [A]; | 0.030427 12.073057 12.074507 | | -0.058584 0.001125 0.001104 | eta = | 0.001125 -0.058668 0.001101 |; | 0.001104 0.001101 -0.058562 | total force norm = 4.5e+00, max force on one atom = 9.0e-01 eV/A OUTCAR -> "/local/samanta/out/v00041.cfg" step = 42, pote = -803.849627 eV stress = -0.213 -0.23 -0.217 0.001 -0.005 -0.01 GPa | 12.075625 0.03051 12.075862 | H = | 12.07591 12.07468 0.03023 | [A]; | 0.030569 12.074341 12.075807 | | -0.058488 0.00113 0.001109 | eta = | 0.00113 -0.058578 0.001105 |; | 0.001109 0.001105 -0.05847 | total force norm = 4.4e+00, max force on one atom = 8.7e-01 eV/A OUTCAR -> "/local/samanta/out/v00042.cfg" step = 43, pote = -803.944605 eV stress = -0.111 -0.129 -0.119 0.003 0.003 -0.001 GPa | 12.079804 0.030864 12.079835 | H = | 12.080058 12.078569 0.030615 | [A]; | 0.030995 12.07819 12.07971 | | -0.058198 0.001145 0.001126 | eta = | 0.001145 -0.058307 0.001117 |; | 0.001126 0.001117 -0.058196 | total force norm = 4.2e+00, max force on one atom = 7.9e-01 eV/A OUTCAR -> "/local/samanta/out/v00043.cfg" step = 44, pote = -804.110211 eV stress = -0.069 -0.088 -0.082 0.018 0.027 0.023 GPa | 12.088161 0.031573 12.087782 | H = | 12.088354 12.086349 0.031385 | [A]; | 0.031847 12.085889 12.087515 | | -0.057619 0.001175 0.001161 | eta = | 0.001175 -0.057766 0.001141 |; | 0.001161 0.001141 -0.057647 | total force norm = 4.5e+00, max force on one atom = 8.1e-01 eV/A OUTCAR -> "/local/samanta/out/v00044.cfg" step = 45, pote = -804.318801 eV stress = 0.292 0.267 0.276 0.051 0.073 0.073 GPa | 12.104875 0.03299 12.103675 | H = | 12.104946 12.101907 0.032925 | [A]; | 0.033551 12.101287 12.103125 | | -0.05646 0.001234 0.001229 | eta = | 0.001234 -0.056683 0.001188 |; | 0.001229 0.001188 -0.056548 | total force norm = 6.5e+00, max force on one atom = 1.3e+00 eV/A OUTCAR -> "/local/samanta/out/v00045.cfg" step = 46, pote = -803.911341 eV stress = 1.201 1.164 1.169 0.091 0.13 0.14 GPa | 12.138303 0.035824 12.135462 | H = | 12.13813 12.133025 0.036006 | [A]; | 0.036958 12.132082 12.134346 | | -0.054138 0.001354 0.001367 | eta = | 0.001354 -0.054513 0.001284 |; | 0.001367 0.001284 -0.054347 | total force norm = 1.3e+01, max force on one atom = 2.8e+00 eV/A OUTCAR -> "/local/samanta/out/v00046.cfg" step = 47, pote = -804.340125 eV stress = 0.422 0.396 0.401 0.059 0.085 0.086 GPa | 12.110131 0.033436 12.108673 | H = | 12.110164 12.1068 0.03341 | [A]; | 0.034086 12.106129 12.108034 | | -0.056096 0.001253 0.001251 | eta = | 0.001253 -0.056342 0.001203 |; | 0.001251 0.001203 -0.056203 | total force norm = 7.4e+00, max force on one atom = 1.5e+00 eV/A OUTCAR -> "/local/samanta/out/v00047.cfg" step = 48, pote = -804.433904 eV stress = 0.485 0.458 0.465 0.055 0.077 0.079 GPa | 12.111419 0.033126 12.109881 | H = | 12.111538 12.108073 0.033014 | [A]; | 0.033828 12.107265 12.109192 | | -0.055988 0.001247 0.001238 | eta = | 0.001247 -0.056242 0.001187 |; | 0.001238 0.001187 -0.056101 | total force norm = 7.1e+00, max force on one atom = 1.4e+00 eV/A OUTCAR -> "/local/samanta/out/v00048.cfg" step = 49, pote = -804.670085 eV stress = 0.634 0.6 0.614 0.042 0.049 0.055 GPa | 12.115282 0.032198 12.113503 | H = | 12.11566 12.111891 0.031826 | [A]; | 0.033052 12.110674 12.112664 | | -0.055667 0.001228 0.0012 | eta = | 0.001228 -0.055943 0.001138 |; | 0.0012 0.001138 -0.055797 | total force norm = 6.5e+00, max force on one atom = 1.2e+00 eV/A OUTCAR -> "/local/samanta/out/v00049.cfg" step = 50, pote = -804.899489 eV stress = 1.152 1.11 1.125 0.011 -0.01 -0.002 GPa | 12.123008 0.030342 12.120748 | H = | 12.123904 12.119528 0.029451 | [A]; | 0.031499 12.117492 12.119607 | | -0.055023 0.001191 0.001125 | eta = | 0.001191 -0.055344 0.001041 |; | 0.001125 0.001041 -0.055189 | total force norm = 7.0e+00, max force on one atom = 1.5e+00 eV/A OUTCAR -> "/local/samanta/out/v00050.cfg" step = 51, pote = -805.187804 eV stress = 0.989 0.952 0.963 -0 -0.018 -0.014 GPa | 12.111403 0.02989 12.109345 | H = | 12.11226 12.108239 0.029038 | [A]; | 0.031025 12.106263 12.108227 | | -0.05586 0.001171 0.001108 | eta = | 0.001171 -0.056155 0.001025 |; | 0.001108 0.001025 -0.056011 | total force norm = 6.1e+00, max force on one atom = 1.3e+00 eV/A OUTCAR -> "/local/samanta/out/v00051.cfg" step = 52, pote = -805.792483 eV stress = 0.497 0.487 0.486 -0.028 -0.048 -0.047 GPa | 12.076586 0.028536 12.075139 | H = | 12.07733 12.07437 0.027796 | [A]; | 0.029602 12.072574 12.074087 | | -0.058365 0.001111 0.001057 | eta = | 0.001111 -0.058581 0.00098 |; | 0.001057 0.00098 -0.058471 | total force norm = 5.8e+00, max force on one atom = 1.1e+00 eV/A OUTCAR -> "/local/samanta/out/v00052.cfg" step = 53, pote = -805.950484 eV stress = -0.322 -0.294 -0.312 -0.08 -0.112 -0.11 GPa | 12.006952 0.025826 12.006726 | H = | 12.007469 12.006632 0.025313 | [A]; | 0.026756 12.005196 12.005806 | | -0.063354 0.000993 0.000956 | eta = | 0.000993 -0.063415 0.000889 |; | 0.000956 0.000889 -0.063371 | total force norm = 1.3e+01, max force on one atom = 2.9e+00 eV/A OUTCAR -> "/local/samanta/out/v00053.cfg" step = 54, pote = -806.049456 eV stress = -0.034 -0.014 -0.028 -0.065 -0.091 -0.09 GPa | 12.033382 0.026855 12.032692 | H = | 12.033984 12.032342 0.026256 | [A]; | 0.027836 12.030769 12.031722 | | -0.061464 0.001038 0.000994 | eta = | 0.001038 -0.061584 0.000923 |; | 0.000994 0.000923 -0.061514 | total force norm = 9.5e+00, max force on one atom = 2.1e+00 eV/A OUTCAR -> "/local/samanta/out/v00054.cfg" step = 55, pote = -806.454528 eV stress = -0.172 -0.151 -0.167 -0.039 -0.054 -0.056 GPa | 12.017472 0.028102 12.017012 | H = | 12.017719 12.016355 0.027859 | [A]; | 0.029032 12.015188 12.016093 | | -0.062681 0.001067 0.001049 | eta = | 0.001067 -0.06278 0.000982 |; | 0.001049 0.000982 -0.062714 | total force norm = 7.6e+00, max force on one atom = 1.4e+00 eV/A OUTCAR -> "/local/samanta/out/v00055.cfg" step = 56, pote = -807.083592 eV stress = -0.37 -0.348 -0.368 0.032 0.044 0.026 GPa | 11.971071 0.03174 11.971283 | H = | 11.970282 11.96973 0.032534 | [A]; | 0.032521 11.969745 11.970509 | | -0.066219 0.001152 0.001209 | eta = | 0.001152 -0.066259 0.001153 |; | 0.001209 0.001153 -0.066204 | total force norm = 7.2e+00, max force on one atom = 1.3e+00 eV/A OUTCAR -> "/local/samanta/out/v00056.cfg" step = 57, pote = -807.10613 eV stress = -0.397 -0.372 -0.397 0.048 0.066 0.046 GPa | 11.959361 0.032658 11.959742 | H = | 11.958311 11.957964 0.033714 | [A]; | 0.033402 11.958277 11.959006 | | -0.06711 0.001173 0.00125 | eta = | 0.001173 -0.067135 0.001196 |; | 0.00125 0.001196 -0.067082 | total force norm = 8.5e+00, max force on one atom = 1.7e+00 eV/A OUTCAR -> "/local/samanta/out/v00057.cfg" step = 58, pote = -807.632362 eV stress = -0.305 -0.303 -0.299 0.022 0.03 0.012 GPa | 11.942687 0.032199 11.943419 | H = | 11.941075 11.940628 0.03382 | [A]; | 0.033273 11.941174 11.942354 | | -0.068333 0.001147 0.001264 | eta = | 0.001147 -0.068366 0.001186 |; | 0.001264 0.001186 -0.06828 | total force norm = 6.4e+00, max force on one atom = 1.3e+00 eV/A OUTCAR -> "/local/samanta/out/v00058.cfg" step = 59, pote = -807.964476 eV stress = 0.073 0.018 0.088 -0.043 -0.058 -0.068 GPa | 11.90251 0.031094 11.904089 | H = | 11.899546 11.898858 0.034075 | [A]; | 0.032963 11.899965 11.902232 | | -0.071275 0.001083 0.001297 | eta = | 0.001083 -0.071324 0.001163 |; | 0.001297 0.001163 -0.071161 | total force norm = 8.7e+00, max force on one atom = 2.4e+00 eV/A OUTCAR -> "/local/samanta/out/v00059.cfg" step = 60, pote = -808.001786 eV stress = -0.09 -0.132 -0.076 -0.024 -0.036 -0.047 GPa | 11.912106 0.031358 11.913482 | H = | 11.909465 11.908835 0.034014 | [A]; | 0.033037 11.909807 11.911815 | | -0.070573 0.001098 0.001289 | eta = | 0.001098 -0.070618 0.001168 |; | 0.001289 0.001168 -0.070474 | total force norm = 7.3e+00, max force on one atom = 1.9e+00 eV/A OUTCAR -> "/local/samanta/out/v00060.cfg" step = 61, pote = -808.364672 eV stress = 0.055 0.069 0.059 -0.011 -0 0.001 GPa | 11.903755 0.03272 11.904976 | H = | 11.900063 11.900527 0.036426 | [A]; | 0.034944 11.902004 11.902761 | | -0.071282 0.001128 0.001395 | eta = | 0.001128 -0.071249 0.001235 |; | 0.001395 0.001235 -0.071194 | total force norm = 2.9e+00, max force on one atom = 5.3e-01 eV/A OUTCAR -> "/local/samanta/out/v00061.cfg" step = 62, pote = -808.375382 eV stress = 0.049 0.076 0.05 -0.009 0.008 0.013 GPa | 11.902068 0.032995 11.903257 | H = | 11.898163 11.898848 0.036913 | [A]; | 0.03533 11.900428 11.900932 | | -0.071426 0.001134 0.001416 | eta = | 0.001134 -0.071376 0.001248 |; | 0.001416 0.001248 -0.07134 | total force norm = 3.3e+00, max force on one atom = 6.2e-01 eV/A OUTCAR -> "/local/samanta/out/v00062.cfg" step = 63, pote = -808.480533 eV stress = 0.144 0.146 0.138 0.006 0.011 0.014 GPa | 11.898136 0.033362 11.899262 | H = | 11.894581 11.894782 0.03693 | [A]; | 0.035685 11.896025 11.89695 | | -0.07171 0.001159 0.001416 | eta = | 0.001159 -0.071695 0.001249 |; | 0.001416 0.001249 -0.071628 | total force norm = 2.3e+00, max force on one atom = 5.2e-01 eV/A OUTCAR -> "/local/samanta/out/v00063.cfg" step = 64, pote = -808.528792 eV stress = 0.296 0.26 0.288 0.025 0.018 0.015 GPa | 11.892553 0.033882 11.893592 | H = | 11.889495 11.889011 0.036954 | [A]; | 0.036189 11.889774 11.891298 | | -0.072112 0.001195 0.001415 | eta = | 0.001195 -0.072147 0.00125 |; | 0.001415 0.00125 -0.072037 | total force norm = 3.5e+00, max force on one atom = 7.7e-01 eV/A OUTCAR -> "/local/samanta/out/v00064.cfg" step = 65, pote = -808.607689 eV stress = 0.198 0.183 0.197 0.001 0.003 0.003 GPa | 11.883401 0.033351 11.884541 | H = | 11.880453 11.880264 0.036311 | [A]; | 0.035698 11.880876 11.882207 | | -0.07275 0.00118 0.001393 | eta = | 0.00118 -0.072763 0.001224 |; | 0.001393 0.001224 -0.072668 | total force norm = 2.5e+00, max force on one atom = 4.3e-01 eV/A OUTCAR -> "/local/samanta/out/v00065.cfg" step = 66, pote = -808.656926 eV stress = 0.123 0.139 0.134 -0.027 -0.016 -0.011 GPa | 11.869399 0.032539 11.870697 | H = | 11.866621 11.866884 0.035328 | [A]; | 0.034947 11.867264 11.8683 | | -0.073725 0.001158 0.001358 | eta = | 0.001158 -0.073706 0.001185 |; | 0.001358 0.001185 -0.073631 | total force norm = 2.3e+00, max force on one atom = 5.0e-01 eV/A OUTCAR -> "/local/samanta/out/v00066.cfg" step = 67, pote = -808.701649 eV stress = 0.025 0.028 0.024 -0.003 -0 0.004 GPa | 11.863655 0.033422 11.864722 | H = | 11.861308 11.861274 0.035779 | [A]; | 0.0357 11.861353 11.862455 | | -0.074149 0.0012 0.001369 | eta = | 0.0012 -0.074152 0.001206 |; | 0.001369 0.001206 -0.074073 | total force norm = 1.5e+00, max force on one atom = 3.0e-01 eV/A OUTCAR -> "/local/samanta/out/v00067.cfg" step = 68, pote = -808.71441 eV stress = -0.128 -0.143 -0.138 0.031 0.021 0.024 GPa | 11.855573 0.034665 11.856314 | H = | 11.853832 11.853379 0.036414 | [A]; | 0.03676 11.853036 11.854231 | | -0.074747 0.001259 0.001384 | eta = | 0.001259 -0.074779 0.001234 |; | 0.001384 0.001234 -0.074693 | total force norm = 2.4e+00, max force on one atom = 5.1e-01 eV/A OUTCAR -> "/local/samanta/out/v00068.cfg" step = 69, pote = -808.716924 eV stress = -0.116 -0.128 -0.128 0.022 0.015 0.017 GPa | 11.857666 0.034343 11.858491 | H = | 11.855769 11.855424 0.03625 | [A]; | 0.036485 11.85519 11.856361 | | -0.074592 0.001244 0.00138 | eta = | 0.001244 -0.074617 0.001227 |; | 0.00138 0.001227 -0.074533 | total force norm = 2.0e+00, max force on one atom = 4.0e-01 eV/A OUTCAR -> "/local/samanta/out/v00069.cfg" step = 70, pote = -808.754101 eV stress = -0.07 -0.086 -0.07 0.013 0.005 0.01 GPa | 11.855242 0.034148 11.8562 | H = | 11.853599 11.853326 0.0358 | [A]; | 0.036102 11.853026 11.854257 | | -0.074743 0.001239 0.001357 | eta = | 0.001239 -0.074763 0.001217 |; | 0.001357 0.001217 -0.074674 | total force norm = 1.5e+00, max force on one atom = 3.0e-01 eV/A OUTCAR -> "/local/samanta/out/v00070.cfg" step = 71, pote = -808.76118 eV stress = -0.009 -0.041 0.002 -0.009 -0.015 -0.014 GPa | 11.849736 0.033705 11.850992 | H = | 11.848671 11.84856 0.034778 | [A]; | 0.03523 11.848109 11.849476 | | -0.075087 0.001228 0.001304 | eta = | 0.001228 -0.075095 0.001195 |; | 0.001304 0.001195 -0.074997 | total force norm = 2.9e+00, max force on one atom = 6.3e-01 eV/A OUTCAR -> "/local/samanta/out/v00071.cfg" step = 72, pote = -808.771586 eV stress = -0.048 -0.074 -0.042 -0.002 -0.006 -0.006 GPa | 11.852099 0.033895 11.853226 | H = | 11.850785 11.850605 0.035216 | [A]; | 0.035604 11.850219 11.851527 | | -0.074939 0.001232 0.001327 | eta = | 0.001232 -0.074952 0.001205 |; | 0.001327 0.001205 -0.074858 | total force norm = 2.0e+00, max force on one atom = 4.2e-01 eV/A OUTCAR -> "/local/samanta/out/v00072.cfg" step = 73, pote = -808.80754 eV stress = 0.028 0.024 0.027 -0.004 -0.012 -0.009 GPa | 11.851303 0.033926 11.852392 | H = | 11.850112 11.850712 0.035122 | [A]; | 0.035451 11.850384 11.850874 | | -0.074987 0.001231 0.001317 | eta = | 0.001231 -0.074944 0.001208 |; | 0.001317 0.001208 -0.074908 | total force norm = 1.3e+00, max force on one atom = 2.4e-01 eV/A OUTCAR -> "/local/samanta/out/v00073.cfg" step = 74, pote = -808.819523 eV stress = 0.084 0.11 0.085 -0.01 -0.017 -0.013 GPa | 11.850429 0.033959 11.851476 | H = | 11.849373 11.850829 0.035018 | [A]; | 0.035282 11.850565 11.850157 | | -0.075039 0.00123 0.001306 | eta = | 0.00123 -0.074934 0.001211 |; | 0.001306 0.001211 -0.074963 | total force norm = 1.3e+00, max force on one atom = 2.7e-01 eV/A OUTCAR -> "/local/samanta/out/v00074.cfg" step = 75, pote = -808.835699 eV stress = 0.022 0.027 0.017 -0.012 -0.021 -0.015 GPa | 11.847619 0.034868 11.848635 | H = | 11.846545 11.84758 0.035945 | [A]; | 0.035968 11.847558 11.84754 | | -0.075266 0.001254 0.001331 | eta = | 0.001254 -0.075191 0.001252 |; | 0.001331 0.001252 -0.075193 | total force norm = 9.2e-01, max force on one atom = 1.9e-01 eV/A OUTCAR -> "/local/samanta/out/v00075.cfg" step = 76, pote = -808.836712 eV stress = -0 -0.005 -0.005 -0.01 -0.018 -0.014 GPa | 11.846284 0.0353 11.847286 | H = | 11.845202 11.846036 0.036386 | [A]; | 0.036294 11.846129 11.846297 | | -0.075374 0.001265 0.001343 | eta = | 0.001265 -0.075314 0.001272 |; | 0.001343 0.001272 -0.075302 | total force norm = 1.2e+00, max force on one atom = 3.2e-01 eV/A OUTCAR -> "/local/samanta/out/v00076.cfg" step = 77, pote = -808.849409 eV stress = -0.055 -0.049 -0.059 -0.018 -0.018 -0.014 GPa | 11.844627 0.037001 11.845798 | H = | 11.843392 11.844123 0.038241 | [A]; | 0.037663 11.844701 11.845141 | | -0.075547 0.001309 0.001397 | eta = | 0.001309 -0.075494 0.00135 |; | 0.001397 0.00135 -0.075463 | total force norm = 6.9e-01, max force on one atom = 1.3e-01 eV/A OUTCAR -> "/local/samanta/out/v00077.cfg" step = 78, pote = -808.850765 eV stress = -0.079 -0.068 -0.086 -0.023 -0.019 -0.016 GPa | 11.84391 0.037737 11.845154 | H = | 11.842608 11.843295 0.039044 | [A]; | 0.038255 11.844082 11.844641 | | -0.075622 0.001327 0.001421 | eta = | 0.001327 -0.075573 0.001384 |; | 0.001421 0.001384 -0.075533 | total force norm = 7.9e-01, max force on one atom = 1.8e-01 eV/A OUTCAR -> "/local/samanta/out/v00078.cfg" step = 79, pote = -808.858849 eV stress = -0.056 -0.065 -0.06 -0.007 -0.005 -0.005 GPa | 11.846865 0.04019 11.848444 | H = | 11.845771 11.845969 0.041291 | [A]; | 0.040409 11.846848 11.84823 | | -0.075479 0.001413 0.001491 | eta = | 0.001413 -0.075465 0.001476 |; | 0.001491 0.001476 -0.075366 | total force norm = 5.2e-01, max force on one atom = 9.5e-02 eV/A OUTCAR -> "/local/samanta/out/v00079.cfg" step = 80, pote = -808.859891 eV stress = -0.025 -0.041 -0.028 -0.002 -0 -0.003 GPa | 11.848293 0.041375 11.850034 | H = | 11.847299 11.84726 0.042376 | [A]; | 0.041449 11.848183 11.849964 | | -0.075411 0.001454 0.001525 | eta = | 0.001454 -0.075413 0.00152 |; | 0.001525 0.00152 -0.075286 | total force norm = 7.1e-01, max force on one atom = 1.5e-01 eV/A OUTCAR -> "/local/samanta/out/v00080.cfg" step = 81, pote = -808.866005 eV stress = 0.019 0.017 0.022 0.008 0.01 0.007 GPa | 11.852026 0.043588 11.854182 | H = | 11.851186 11.851439 0.044436 | [A]; | 0.043511 11.852359 11.854262 | | -0.075211 0.001534 0.001594 | eta = | 0.001534 -0.075192 0.0016 |; | 0.001594 0.0016 -0.075056 | total force norm = 5.0e-01, max force on one atom = 9.4e-02 eV/A OUTCAR -> "/local/samanta/out/v00081.cfg" step = 82, pote = -808.866552 eV stress = 0.054 0.059 0.059 0.011 0.015 0.011 GPa | 11.853503 0.044464 11.855823 | H = | 11.852724 11.853092 0.04525 | [A]; | 0.044327 11.854011 11.855962 | | -0.075132 0.001565 0.001622 | eta = | 0.001565 -0.075105 0.001632 |; | 0.001622 0.001632 -0.074965 | total force norm = 6.3e-01, max force on one atom = 1.2e-01 eV/A OUTCAR -> "/local/samanta/out/v00082.cfg" step = 83, pote = -808.871289 eV stress = 0.02 0.018 0.027 0.017 0.019 0.015 GPa | 11.853994 0.045293 11.856483 | H = | 11.853361 11.853804 0.045933 | [A]; | 0.045182 11.854549 11.856597 | | -0.075122 0.001601 0.001647 | eta = | 0.001601 -0.07509 0.001655 |; | 0.001647 0.001655 -0.074943 | total force norm = 4.9e-01, max force on one atom = 1.0e-01 eV/A OUTCAR -> "/local/samanta/out/v00083.cfg" step = 84, pote = -808.871481 eV stress = 0.019 0.011 0.025 0.021 0.021 0.018 GPa | 11.854218 0.045674 11.856786 | H = | 11.853653 11.85413 0.046246 | [A]; | 0.045575 11.854796 11.856888 | | -0.075117 0.001618 0.001659 | eta = | 0.001618 -0.075083 0.001666 |; | 0.001659 0.001666 -0.074933 | total force norm = 6.8e-01, max force on one atom = 1.5e-01 eV/A OUTCAR -> "/local/samanta/out/v00084.cfg" step = 85, pote = -808.875614 eV stress = -0.009 -0.007 -0.004 0.016 0.014 0.015 GPa | 11.853472 0.04502 11.855991 | H = | 11.852928 11.853718 0.045569 | [A]; | 0.045057 11.854226 11.855955 | | -0.075152 0.0016 0.001639 | eta = | 0.0016 -0.075095 0.001637 |; | 0.001639 0.001637 -0.074971 | total force norm = 5.3e-01, max force on one atom = 1.1e-01 eV/A OUTCAR -> "/local/samanta/out/v00085.cfg" step = 86, pote = -808.876856 eV stress = -0.042 -0.03 -0.038 0.009 0.004 0.017 GPa | 11.85263 0.044282 11.855094 | H = | 11.852111 11.853254 0.044805 | [A]; | 0.044474 11.853582 11.854904 | | -0.07519 0.00158 0.001617 | eta = | 0.00158 -0.075108 0.001604 |; | 0.001617 0.001604 -0.075013 | total force norm = 7.0e-01, max force on one atom = 1.6e-01 eV/A OUTCAR -> "/local/samanta/out/v00086.cfg" step = 87, pote = -808.88188 eV stress = -0.032 -0.027 -0.036 0.003 -0.001 0.008 GPa | 11.852821 0.043089 11.855074 | H = | 11.852607 11.853594 0.043306 | [A]; | 0.042928 11.853969 11.855235 | | -0.07511 0.001535 0.001551 | eta = | 0.001535 -0.075039 0.001563 |; | 0.001551 0.001563 -0.074949 | total force norm = 4.8e-01, max force on one atom = 8.8e-02 eV/A OUTCAR -> "/local/samanta/out/v00087.cfg" step = 88, pote = -808.882393 eV stress = -0.016 -0.013 -0.025 0.001 -0.003 0.004 GPa | 11.852901 0.04259 11.855065 | H = | 11.852814 11.853736 0.042679 | [A]; | 0.042281 11.854131 11.855374 | | -0.075077 0.001517 0.001523 | eta = | 0.001517 -0.075011 0.001545 |; | 0.001523 0.001545 -0.074921 | total force norm = 6.2e-01, max force on one atom = 1.1e-01 eV/A OUTCAR -> "/local/samanta/out/v00088.cfg" step = 89, pote = -808.887203 eV stress = -0.012 -0.021 -0.014 -0.002 -0.002 0.003 GPa | 11.853541 0.041731 11.855903 | H = | 11.85384 11.8545 0.041435 | [A]; | 0.040826 11.855105 11.856806 | | -0.074965 0.001479 0.001457 | eta = | 0.001479 -0.074917 0.001522 |; | 0.001457 0.001522 -0.074795 | total force norm = 4.4e-01, max force on one atom = 8.6e-02 eV/A OUTCAR -> "/local/samanta/out/v00089.cfg" step = 90, pote = -808.888224 eV stress = -0.001 -0.026 0.001 -0.004 -0 0.003 GPa | 11.854098 0.040983 11.856632 | H = | 11.854733 11.855166 0.040352 | [A]; | 0.039559 11.855953 11.858053 | | -0.074867 0.001445 0.0014 | eta = | 0.001445 -0.074836 0.001502 |; | 0.0014 0.001502 -0.074686 | total force norm = 7.1e-01, max force on one atom = 1.7e-01 eV/A OUTCAR -> "/local/samanta/out/v00090.cfg" step = 91, pote = -808.891341 eV stress = 0.005 -0.006 0.009 -0.004 0.001 -0 GPa | 11.854524 0.040458 11.857141 | H = | 11.855562 11.856303 0.039421 | [A]; | 0.038567 11.85715 11.859026 | | -0.074787 0.001424 0.00135 | eta = | 0.001424 -0.074734 0.001485 |; | 0.00135 0.001485 -0.074599 | total force norm = 5.4e-01, max force on one atom = 1.0e-01 eV/A OUTCAR -> "/local/samanta/out/v00091.cfg" step = 92, pote = -808.893013 eV stress = 0.014 0.022 0.02 -0.004 0.002 -0.002 GPa | 11.855076 0.039777 11.857801 | H = | 11.856636 11.857775 0.038216 | [A]; | 0.037283 11.8587 11.860286 | | -0.074682 0.001397 0.001285 | eta = | 0.001397 -0.074601 0.001464 |; | 0.001285 0.001464 -0.074487 | total force norm = 5.7e-01, max force on one atom = 1.2e-01 eV/A OUTCAR -> "/local/samanta/out/v00092.cfg" step = 93, pote = -808.89579 eV stress = 0.003 0.01 0.01 0.003 0.005 0.002 GPa | 11.854994 0.039555 11.857585 | H = | 11.856797 11.85787 0.03775 | [A]; | 0.036945 11.858668 11.860186 | | -0.074668 0.001394 0.001264 | eta = | 0.001394 -0.07459 0.001451 |; | 0.001264 0.001451 -0.074481 | total force norm = 3.7e-01, max force on one atom = 7.5e-02 eV/A OUTCAR -> "/local/samanta/out/v00093.cfg" step = 94, pote = -808.896858 eV stress = 0.015 0.011 0.019 0.008 0.009 0.005 GPa | 11.85491 0.039332 11.857366 | H = | 11.85696 11.857966 0.037278 | [A]; | 0.036603 11.858636 11.860085 | | -0.074652 0.00139 0.001243 | eta = | 0.00139 -0.07458 0.001438 |; | 0.001243 0.001438 -0.074476 | total force norm = 5.0e-01, max force on one atom = 1.1e-01 eV/A OUTCAR -> "/local/samanta/out/v00094.cfg" step = 95, pote = -808.89938 eV stress = -0.025 -0.025 -0.022 0.009 0.008 0.006 GPa | 11.854239 0.038599 11.856428 | H = | 11.856434 11.857498 0.0364 | [A]; | 0.035894 11.857998 11.859123 | | -0.07467 0.00137 0.001212 | eta = | 0.00137 -0.074594 0.001406 |; | 0.001212 0.001406 -0.074513 | total force norm = 3.6e-01, max force on one atom = 6.9e-02 eV/A OUTCAR -> "/local/samanta/out/v00095.cfg" step = 96, pote = -808.900409 eV stress = -0.025 -0.019 -0.029 0.008 0.009 0.008 GPa | 11.853186 0.037448 11.854955 | H = | 11.855608 11.856762 0.035019 | [A]; | 0.034781 11.856997 11.857612 | | -0.074698 0.001338 0.001164 | eta = | 0.001338 -0.074615 0.001355 |; | 0.001164 0.001355 -0.074571 | total force norm = 5.6e-01, max force on one atom = 1.2e-01 eV/A OUTCAR -> "/local/samanta/out/v00096.cfg" step = 97, pote = -808.902374 eV stress = -0.007 -0.001 -0.009 0.008 0.004 0.006 GPa | 11.853871 0.036786 11.855781 | H = | 11.856307 11.857201 0.034343 | [A]; | 0.034154 11.857387 11.858403 | | -0.074625 0.001316 0.001141 | eta = | 0.001316 -0.074561 0.001329 |; | 0.001141 0.001329 -0.074488 | total force norm = 4.3e-01, max force on one atom = 1.2e-01 eV/A OUTCAR -> "/local/samanta/out/v00097.cfg" step = 98, pote = -808.902556 eV stress = 0.01 0.014 0.008 0.008 0.004 0.005 GPa | 11.853718 0.036933 11.855597 | H = | 11.856151 11.857104 0.034494 | [A]; | 0.034294 11.8573 11.858227 | | -0.074642 0.001321 0.001146 | eta = | 0.001321 -0.074573 0.001335 |; | 0.001146 0.001335 -0.074507 | total force norm = 3.3e-01, max force on one atom = 6.9e-02 eV/A OUTCAR -> "/local/samanta/out/v00098.cfg" step = 99, pote = -808.903698 eV stress = -0.006 -0.001 -0.005 0.003 0.003 0.005 GPa | 11.853388 0.036238 11.855393 | H = | 11.855695 11.856398 0.033927 | [A]; | 0.033575 11.856746 11.858046 | | -0.074644 0.00129 0.001125 | eta = | 0.00129 -0.074594 0.001316 |; | 0.001125 0.001316 -0.0745 | total force norm = 2.6e-01, max force on one atom = 6.1e-02 eV/A OUTCAR -> "/local/samanta/out/v00099.cfg" step = 100, pote = -808.903861 eV stress = -0.003 -0.003 -0.001 -0 0.005 0.004 GPa | 11.853216 0.035875 11.855286 | H = | 11.855456 11.85603 0.03363 | [A]; | 0.033199 11.856456 11.857952 | | -0.074645 0.001274 0.001114 | eta = | 0.001274 -0.074604 0.001305 |; | 0.001114 0.001305 -0.074497 | total force norm = 3.2e-01, max force on one atom = 8.9e-02 eV/A OUTCAR -> "/local/samanta/out/v00100.cfg" step = 101, pote = -808.904951 eV stress = -0 -0.002 0.003 -0.003 0.004 0.001 GPa | 11.852964 0.035279 11.855074 | H = | 11.855227 11.855643 0.033013 | [A]; | 0.032603 11.856048 11.857741 | | -0.074641 0.001254 0.001091 | eta = | 0.001254 -0.074611 0.001283 |; | 0.001091 0.001283 -0.07449 | total force norm = 2.6e-01, max force on one atom = 5.7e-02 eV/A OUTCAR -> "/local/samanta/out/v00101.cfg" step = 102, pote = -808.905774 eV stress = 0.022 0.014 0.025 -0.006 -0 -0.001 GPa | 11.852217 0.033516 11.854445 | H = | 11.854547 11.854498 0.031184 | [A]; | 0.030838 11.854838 11.857115 | | -0.074629 0.001193 0.001025 | eta = | 0.001193 -0.074633 0.001217 |; | 0.001025 0.001217 -0.074469 | total force norm = 5.8e-01, max force on one atom = 1.4e-01 eV/A OUTCAR -> "/local/samanta/out/v00102.cfg" step = 103, pote = -808.907757 eV stress = -0.002 0.001 0.007 -0.004 0.006 0.001 GPa | 11.851628 0.033696 11.853758 | H = | 11.854104 11.854272 0.031216 | [A]; | 0.031035 11.854449 11.85641 | | -0.074673 0.001205 0.001027 | eta = | 0.001205 -0.074661 0.001218 |; | 0.001027 0.001218 -0.074521 | total force norm = 3.0e-01, max force on one atom = 5.9e-02 eV/A OUTCAR -> "/local/samanta/out/v00103.cfg" step = 104, pote = -808.907763 eV stress = -0.001 0.002 0.008 -0.004 0.006 0.001 GPa | 11.851648 0.03369 11.853782 | H = | 11.854119 11.85428 0.031215 | [A]; | 0.031029 11.854462 11.856435 | | -0.074672 0.001205 0.001027 | eta = | 0.001205 -0.07466 0.001218 |; | 0.001027 0.001218 -0.074519 | total force norm = 2.9e-01, max force on one atom = 5.8e-02 eV/A OUTCAR -> "/local/samanta/out/v00104.cfg" VASP run completed successfully.