Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Zr hcp EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 [3.199965691438412, 5.225522092290981] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.99982846 0. 0. ] [-7.99991423 13.8562579 0. ] [ 0. 0. 26.12761046]] Unrelaxed Cell Vector: [15.99982845719206, -7.99991422859603, 13.856257900121506, 0.0, 0.0, 26.127610461454903] Unrelaxed Cell Energy: -1590.0030415765323 Energy of Unrelaxed Cell With Vacancy: -1590.0030415765323 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:09:10 -1581.729638 0.242950 FIRE: 1 15:09:10 -1581.736692 0.228860 FIRE: 2 15:09:10 -1581.749185 0.201844 FIRE: 3 15:09:10 -1581.764329 0.163746 FIRE: 4 15:09:10 -1581.778933 0.117592 FIRE: 5 15:09:10 -1581.790242 0.068198 FIRE: 6 15:09:10 -1581.796810 0.041513 FIRE: 7 15:09:10 -1581.798955 0.041535 FIRE: 8 15:09:10 -1581.799141 0.040736 FIRE: 9 15:09:10 -1581.799499 0.039485 FIRE: 10 15:09:10 -1581.800000 0.037637 FIRE: 11 15:09:10 -1581.800605 0.035224 FIRE: 12 15:09:10 -1581.801268 0.032287 FIRE: 13 15:09:10 -1581.801940 0.028878 FIRE: 14 15:09:10 -1581.802573 0.025056 FIRE: 15 15:09:10 -1581.803179 0.020439 FIRE: 16 15:09:10 -1581.803694 0.015002 FIRE: 17 15:09:10 -1581.804036 0.010480 FIRE: 18 15:09:11 -1581.804196 0.017203 FIRE: 19 15:09:11 -1581.804222 0.022119 FIRE: 20 15:09:11 -1581.804239 0.021822 FIRE: 21 15:09:11 -1581.804272 0.021233 FIRE: 22 15:09:11 -1581.804320 0.020362 FIRE: 23 15:09:11 -1581.804379 0.019223 FIRE: 24 15:09:11 -1581.804451 0.017837 FIRE: 25 15:09:11 -1581.804524 0.016230 FIRE: 26 15:09:11 -1581.804600 0.014517 FIRE: 27 15:09:11 -1581.804682 0.012437 FIRE: 28 15:09:11 -1581.804765 0.009959 FIRE: 29 15:09:11 -1581.804843 0.007087 FIRE: 30 15:09:11 -1581.804909 0.004201 FIRE: 31 15:09:11 -1581.804958 0.004003 FIRE: 32 15:09:11 -1581.804993 0.005021 FIRE: 33 15:09:11 -1581.805021 0.006720 FIRE: 34 15:09:11 -1581.805056 0.008179 FIRE: 35 15:09:11 -1581.805108 0.008596 FIRE: 36 15:09:11 -1581.805174 0.007794 FIRE: 37 15:09:11 -1581.805238 0.005843 FIRE: 38 15:09:11 -1581.805271 0.003490 FIRE: 39 15:09:11 -1581.805254 0.003614 FIRE: 40 15:09:11 -1581.805257 0.003469 FIRE: 41 15:09:11 -1581.805262 0.003186 FIRE: 42 15:09:11 -1581.805269 0.002778 FIRE: 43 15:09:11 -1581.805275 0.002447 FIRE: 44 15:09:11 -1581.805282 0.002067 FIRE: 45 15:09:11 -1581.805287 0.001634 FIRE: 46 15:09:11 -1581.805290 0.001315 FIRE: 47 15:09:11 -1581.805291 0.001649 FIRE: 48 15:09:11 -1581.805291 0.001915 FIRE: 49 15:09:11 -1581.805291 0.001886 FIRE: 50 15:09:11 -1581.805292 0.001829 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.779178 Iterations: 223 Function evaluations: 462 Current VFE: 1.7791781034486576 Energy of Supercell: -1590.0030415765323 Unrelaxed Cell Volume: 5792.432438086648 Current Relaxed Cell Volume: 5788.041902761138 Current Relaxation Volume: 4.390535325510427 Current Cell: [[ 1.60318592e+01 0.00000000e+00 0.00000000e+00] [-8.01592992e+00 1.38839962e+01 0.00000000e+00] [-1.10039056e-06 1.04050002e-04 2.60035887e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:09:24 -1581.863851 0.013836 FIRE: 1 15:09:24 -1581.863872 0.012842 FIRE: 2 15:09:24 -1581.863907 0.011005 FIRE: 3 15:09:24 -1581.863949 0.008660 FIRE: 4 15:09:24 -1581.863988 0.006427 FIRE: 5 15:09:24 -1581.864018 0.005263 FIRE: 6 15:09:24 -1581.864039 0.005503 FIRE: 7 15:09:24 -1581.864052 0.006044 FIRE: 8 15:09:24 -1581.864061 0.005956 FIRE: 9 15:09:24 -1581.864067 0.004907 FIRE: 10 15:09:24 -1581.864068 0.004761 FIRE: 11 15:09:24 -1581.864070 0.004475 FIRE: 12 15:09:24 -1581.864072 0.004058 FIRE: 13 15:09:24 -1581.864075 0.003526 FIRE: 14 15:09:24 -1581.864078 0.003119 FIRE: 15 15:09:24 -1581.864081 0.002909 FIRE: 16 15:09:24 -1581.864084 0.002646 FIRE: 17 15:09:24 -1581.864086 0.002289 FIRE: 18 15:09:24 -1581.864087 0.001807 FIRE: 19 15:09:24 -1581.864088 0.001186 FIRE: 20 15:09:24 -1581.864089 0.001453 FIRE: 21 15:09:24 -1581.864089 0.001427 FIRE: 22 15:09:24 -1581.864089 0.001374 FIRE: 23 15:09:24 -1581.864089 0.001298 FIRE: 24 15:09:24 -1581.864089 0.001199 FIRE: 25 15:09:24 -1581.864089 0.001082 FIRE: 26 15:09:24 -1581.864090 0.000950 Relaxation Completed. Steps: 26 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.778939 Iterations: 184 Function evaluations: 410 Current VFE: 1.7789388673556914 Energy of Supercell: -1590.0030415765323 Unrelaxed Cell Volume: 5792.432438086648 Current Relaxed Cell Volume: 5788.04742434506 Current Relaxation Volume: 4.385013741588409 Current Cell: [[ 1.60320060e+01 0.00000000e+00 0.00000000e+00] [-8.01600294e+00 1.38841239e+01 0.00000000e+00] [-1.11785710e-06 1.05210125e-04 2.60031362e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:09:35 -1581.864091 0.001006 FIRE: 1 15:09:35 -1581.864091 0.000925 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.778939 Iterations: 185 Function evaluations: 405 Current VFE: 1.7789386913050294 Energy of Supercell: -1590.0030415765323 Unrelaxed Cell Volume: 5792.432438086648 Current Relaxed Cell Volume: 5788.047288052794 Current Relaxation Volume: 4.385150033854188 Current Cell: [[ 1.60320058e+01 0.00000000e+00 0.00000000e+00] [-8.01600323e+00 1.38841246e+01 0.00000000e+00] [-1.45538185e-06 1.67349023e-06 2.60031347e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 15:09:46 -1581.864091 0.000931 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.778939 Iterations: 146 Function evaluations: 325 Step Time Energy fmax FIRE: 0 15:09:54 -1581.864091 0.000931 FIRE: 1 15:09:54 -1581.864091 0.000859 FIRE: 2 15:09:54 -1581.864091 0.000728 FIRE: 3 15:09:54 -1581.864091 0.000570 FIRE: 4 15:09:54 -1581.864092 0.000444 FIRE: 5 15:09:54 -1581.864092 0.000425 FIRE: 6 15:09:54 -1581.864092 0.000494 FIRE: 7 15:09:54 -1581.864093 0.000558 FIRE: 8 15:09:54 -1581.864093 0.000556 FIRE: 9 15:09:54 -1581.864093 0.000455 FIRE: 10 15:09:54 -1581.864093 0.000402 FIRE: 11 15:09:54 -1581.864094 0.000323 FIRE: 12 15:09:54 -1581.864094 0.000241 FIRE: 13 15:09:54 -1581.864094 0.000225 FIRE: 14 15:09:54 -1581.864094 0.000193 FIRE: 15 15:09:54 -1581.864094 0.000149 FIRE: 16 15:09:54 -1581.864094 0.000096 FIRE: 17 15:09:54 -1581.864094 0.000041 FIRE: 18 15:09:54 -1581.864094 0.000037 FIRE: 19 15:09:54 -1581.864094 0.000073 FIRE: 20 15:09:54 -1581.864094 0.000071 Optimization terminated successfully. Current function value: 1.778936 Iterations: 215 Function evaluations: 479 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7789356680507353 Vacancy Formation Energy (unrelaxed): 1.9133916818241232 Unrelaxed Cell Volume: 5792.432438086648 Relaxed Cell Volume: 5788.047288052794 Relaxation Volume: 4.385150033854188 Relaxed Cell Vector: [16.032017661589343, -8.016008670958094, 13.884135515915613, -1.5134512645389504e-06, 1.6760172340488005e-06, 26.00309638552198] Unrelaxed Cell Vector: [15.99982845719206, -7.99991422859603, 13.856257900121506, 0.0, 0.0, 26.127610461454903] Relaxed Cell: [[ 1.60320177e+01 0.00000000e+00 0.00000000e+00] [-8.01600867e+00 1.38841355e+01 0.00000000e+00] [-1.51345126e-06 1.67601723e-06 2.60030964e+01]] Unrelaxed Cell: [[15.99982846 0. 0. ] [-7.99991423 13.8562579 0. ] [ 0. 0. 26.12761046]] Supercell Size: 6 Unrelaxed Cell: [[19.19979415 0. 0. ] [-9.59989707 16.62750948 0. ] [ 0. 0. 31.35313255]] Unrelaxed Cell Vector: [19.199794148630474, -9.599897074315237, 16.627509480145804, 0.0, 0.0, 31.353132553745887] Unrelaxed Cell Energy: -2747.52525584449 Energy of Unrelaxed Cell With Vacancy: -2747.52525584449 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:10:06 -2739.251852 0.242950 FIRE: 1 15:10:06 -2739.258907 0.228869 FIRE: 2 15:10:06 -2739.271403 0.201867 FIRE: 3 15:10:07 -2739.286554 0.163791 FIRE: 4 15:10:07 -2739.301173 0.117670 FIRE: 5 15:10:07 -2739.312521 0.068336 FIRE: 6 15:10:07 -2739.319188 0.046638 FIRE: 7 15:10:07 -2739.321553 0.044144 FIRE: 8 15:10:07 -2739.321754 0.043420 FIRE: 9 15:10:07 -2739.322142 0.041987 FIRE: 10 15:10:07 -2739.322688 0.039873 FIRE: 11 15:10:07 -2739.323352 0.037121 FIRE: 12 15:10:07 -2739.324088 0.033788 FIRE: 13 15:10:07 -2739.324845 0.030519 FIRE: 14 15:10:07 -2739.325575 0.026940 FIRE: 15 15:10:07 -2739.326298 0.022652 FIRE: 16 15:10:07 -2739.326955 0.017659 FIRE: 17 15:10:07 -2739.327462 0.012429 FIRE: 18 15:10:07 -2739.327799 0.019557 FIRE: 19 15:10:07 -2739.327992 0.024978 FIRE: 20 15:10:07 -2739.328129 0.027508 FIRE: 21 15:10:07 -2739.328284 0.026380 FIRE: 22 15:10:07 -2739.328491 0.021167 FIRE: 23 15:10:07 -2739.328678 0.012120 FIRE: 24 15:10:07 -2739.328721 0.009162 FIRE: 25 15:10:07 -2739.328743 0.008914 FIRE: 26 15:10:07 -2739.328786 0.008427 FIRE: 27 15:10:07 -2739.328845 0.007719 FIRE: 28 15:10:07 -2739.328916 0.006832 FIRE: 29 15:10:07 -2739.328993 0.006302 FIRE: 30 15:10:07 -2739.329070 0.005674 FIRE: 31 15:10:07 -2739.329141 0.004953 FIRE: 32 15:10:07 -2739.329210 0.004183 FIRE: 33 15:10:07 -2739.329270 0.003806 FIRE: 34 15:10:07 -2739.329312 0.004121 FIRE: 35 15:10:07 -2739.329342 0.004027 FIRE: 36 15:10:07 -2739.329356 0.003477 FIRE: 37 15:10:07 -2739.329357 0.003417 FIRE: 38 15:10:07 -2739.329360 0.003298 FIRE: 39 15:10:07 -2739.329364 0.003123 FIRE: 40 15:10:07 -2739.329368 0.002894 FIRE: 41 15:10:07 -2739.329373 0.002616 FIRE: 42 15:10:08 -2739.329379 0.002295 FIRE: 43 15:10:08 -2739.329384 0.001937 FIRE: 44 15:10:08 -2739.329389 0.001508 FIRE: 45 15:10:08 -2739.329394 0.001010 FIRE: 46 15:10:08 -2739.329397 0.000659 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.736435 Iterations: 236 Function evaluations: 477 Current VFE: 1.7364348920309567 Energy of Supercell: -2747.52525584449 Unrelaxed Cell Volume: 10009.323253013717 Current Relaxed Cell Volume: 10006.99745055328 Current Relaxation Volume: 2.3258024604383536 Current Cell: [[ 1.92418488e+01 0.00000000e+00 0.00000000e+00] [-9.62092504e+00 1.66639296e+01 0.00000000e+00] [ 1.01637467e-04 -1.99450292e-05 3.12089797e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:10:21 -2739.428809 0.014285 FIRE: 1 15:10:21 -2739.428829 0.013265 FIRE: 2 15:10:21 -2739.428865 0.011375 FIRE: 3 15:10:21 -2739.428908 0.008950 FIRE: 4 15:10:21 -2739.428949 0.006603 FIRE: 5 15:10:21 -2739.428983 0.005315 FIRE: 6 15:10:21 -2739.429007 0.005518 FIRE: 7 15:10:21 -2739.429024 0.006104 FIRE: 8 15:10:21 -2739.429038 0.006056 FIRE: 9 15:10:21 -2739.429049 0.004957 FIRE: 10 15:10:21 -2739.429054 0.005291 FIRE: 11 15:10:21 -2739.429055 0.005170 FIRE: 12 15:10:21 -2739.429057 0.004931 FIRE: 13 15:10:21 -2739.429060 0.004581 FIRE: 14 15:10:21 -2739.429063 0.004130 FIRE: 15 15:10:21 -2739.429066 0.003594 FIRE: 16 15:10:21 -2739.429069 0.002989 FIRE: 17 15:10:21 -2739.429072 0.002336 FIRE: 18 15:10:21 -2739.429075 0.001589 FIRE: 19 15:10:21 -2739.429078 0.000990 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.736165 Iterations: 165 Function evaluations: 382 Current VFE: 1.7361654576197907 Energy of Supercell: -2747.52525584449 Unrelaxed Cell Volume: 10009.323253013717 Current Relaxed Cell Volume: 10007.001383727782 Current Relaxation Volume: 2.3218692859354633 Current Cell: [[ 1.92419628e+01 0.00000000e+00 0.00000000e+00] [-9.62098184e+00 1.66640283e+01 0.00000000e+00] [ 1.01869881e-04 -2.03997748e-05 3.12086222e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:10:32 -2739.429078 0.000990 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.736165 Iterations: 217 Function evaluations: 447 Step Time Energy fmax FIRE: 0 15:10:45 -2739.429078 0.000990 FIRE: 1 15:10:45 -2739.429078 0.000952 FIRE: 2 15:10:45 -2739.429079 0.000879 FIRE: 3 15:10:45 -2739.429079 0.000779 FIRE: 4 15:10:45 -2739.429080 0.000729 FIRE: 5 15:10:45 -2739.429081 0.000688 FIRE: 6 15:10:45 -2739.429082 0.000625 FIRE: 7 15:10:45 -2739.429082 0.000537 FIRE: 8 15:10:45 -2739.429083 0.000413 FIRE: 9 15:10:45 -2739.429084 0.000270 FIRE: 10 15:10:45 -2739.429084 0.000281 FIRE: 11 15:10:45 -2739.429085 0.000286 FIRE: 12 15:10:45 -2739.429085 0.000275 FIRE: 13 15:10:45 -2739.429085 0.000222 FIRE: 14 15:10:45 -2739.429085 0.000212 FIRE: 15 15:10:45 -2739.429085 0.000192 FIRE: 16 15:10:45 -2739.429086 0.000164 FIRE: 17 15:10:45 -2739.429086 0.000131 FIRE: 18 15:10:45 -2739.429086 0.000099 FIRE: 19 15:10:45 -2739.429086 0.000070 FIRE: 20 15:10:45 -2739.429086 0.000068 Optimization terminated successfully. Current function value: 1.736158 Iterations: 259 Function evaluations: 546 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7361580589604273 Vacancy Formation Energy (unrelaxed): 1.9133916818254875 Unrelaxed Cell Volume: 10009.323253013717 Relaxed Cell Volume: 10007.001383727782 Relaxation Volume: 2.3218692859354633 Relaxed Cell Vector: [19.241963033272427, -9.62098148105234, 16.664029998591616, -1.8529945882392636e-07, -1.9853780757932333e-05, 31.208614904337512] Unrelaxed Cell Vector: [19.199794148630474, -9.599897074315237, 16.627509480145804, 0.0, 0.0, 31.353132553745887] Relaxed Cell: [[ 1.92419630e+01 0.00000000e+00 0.00000000e+00] [-9.62098148e+00 1.66640300e+01 0.00000000e+00] [-1.85299459e-07 -1.98537808e-05 3.12086149e+01]] Unrelaxed Cell: [[19.19979415 0. 0. ] [-9.59989707 16.62750948 0. ] [ 0. 0. 31.35313255]] Supercell Size: 7 Unrelaxed Cell: [[ 22.39975984 0. 0. ] [-11.19987992 19.39876106 0. ] [ 0. 0. 36.57865465]] Unrelaxed Cell Vector: [22.399759840068885, -11.199879920034443, 19.398761060170106, 0.0, 0.0, 36.57865464603687] Unrelaxed Cell Energy: -4362.968346086285 Energy of Unrelaxed Cell With Vacancy: -4362.968346086285 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:11:01 -4354.694942 0.242950 FIRE: 1 15:11:01 -4354.701997 0.228869 FIRE: 2 15:11:01 -4354.714494 0.201868 FIRE: 3 15:11:01 -4354.729644 0.163792 FIRE: 4 15:11:01 -4354.744265 0.117674 FIRE: 5 15:11:01 -4354.755616 0.068344 FIRE: 6 15:11:01 -4354.762293 0.046899 FIRE: 7 15:11:01 -4354.764684 0.044685 FIRE: 8 15:11:01 -4354.764888 0.043987 FIRE: 9 15:11:01 -4354.765281 0.042605 FIRE: 10 15:11:01 -4354.765835 0.040568 FIRE: 11 15:11:01 -4354.766512 0.037918 FIRE: 12 15:11:01 -4354.767264 0.034713 FIRE: 13 15:11:01 -4354.768041 0.031024 FIRE: 14 15:11:01 -4354.768796 0.027186 FIRE: 15 15:11:01 -4354.769555 0.022956 FIRE: 16 15:11:01 -4354.770262 0.018056 FIRE: 17 15:11:01 -4354.770839 0.012632 FIRE: 18 15:11:01 -4354.771268 0.019790 FIRE: 19 15:11:01 -4354.771577 0.025426 FIRE: 20 15:11:01 -4354.771846 0.028241 FIRE: 21 15:11:01 -4354.772141 0.027384 FIRE: 22 15:11:01 -4354.772479 0.022343 FIRE: 23 15:11:01 -4354.772758 0.013177 FIRE: 24 15:11:01 -4354.772826 0.008284 FIRE: 25 15:11:01 -4354.772845 0.008087 FIRE: 26 15:11:01 -4354.772880 0.007701 FIRE: 27 15:11:02 -4354.772929 0.007138 FIRE: 28 15:11:02 -4354.772987 0.006417 FIRE: 29 15:11:02 -4354.773050 0.005565 FIRE: 30 15:11:02 -4354.773113 0.004615 FIRE: 31 15:11:02 -4354.773171 0.004202 FIRE: 32 15:11:02 -4354.773228 0.003714 FIRE: 33 15:11:02 -4354.773271 0.003051 FIRE: 34 15:11:02 -4354.773312 0.003042 FIRE: 35 15:11:02 -4354.773342 0.003085 FIRE: 36 15:11:02 -4354.773358 0.002874 FIRE: 37 15:11:02 -4354.773367 0.002564 FIRE: 38 15:11:02 -4354.773369 0.002504 FIRE: 39 15:11:02 -4354.773372 0.002386 FIRE: 40 15:11:02 -4354.773376 0.002213 FIRE: 41 15:11:02 -4354.773381 0.002001 FIRE: 42 15:11:02 -4354.773387 0.001799 FIRE: 43 15:11:02 -4354.773393 0.001569 FIRE: 44 15:11:02 -4354.773399 0.001316 FIRE: 45 15:11:02 -4354.773405 0.001019 FIRE: 46 15:11:02 -4354.773411 0.000737 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.677325 Iterations: 218 Function evaluations: 453 Current VFE: 1.6773249376947206 Energy of Supercell: -4362.968346086285 Unrelaxed Cell Volume: 15894.434610109749 Current Relaxed Cell Volume: 15895.001420318928 Current Relaxation Volume: -0.566810209178584 Current Cell: [[ 2.24510028e+01 0.00000000e+00 0.00000000e+00] [-1.12255021e+01 1.94431392e+01 0.00000000e+00] [-5.84680790e-05 1.29796998e-04 3.64131659e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:11:16 -4354.931009 0.014045 FIRE: 1 15:11:16 -4354.931030 0.013039 FIRE: 2 15:11:16 -4354.931066 0.011180 FIRE: 3 15:11:16 -4354.931109 0.008800 FIRE: 4 15:11:16 -4354.931152 0.006510 FIRE: 5 15:11:16 -4354.931187 0.005277 FIRE: 6 15:11:16 -4354.931213 0.005492 FIRE: 7 15:11:16 -4354.931231 0.006055 FIRE: 8 15:11:16 -4354.931247 0.005973 FIRE: 9 15:11:16 -4354.931260 0.004833 FIRE: 10 15:11:16 -4354.931268 0.005232 FIRE: 11 15:11:16 -4354.931269 0.005597 FIRE: 12 15:11:16 -4354.931271 0.005393 FIRE: 13 15:11:16 -4354.931273 0.004995 FIRE: 14 15:11:17 -4354.931277 0.004422 FIRE: 15 15:11:17 -4354.931281 0.003704 FIRE: 16 15:11:17 -4354.931286 0.002880 FIRE: 17 15:11:17 -4354.931290 0.001998 FIRE: 18 15:11:17 -4354.931293 0.001415 FIRE: 19 15:11:17 -4354.931297 0.001223 FIRE: 20 15:11:17 -4354.931299 0.000982 Relaxation Completed. Steps: 20 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.677034 Iterations: 193 Function evaluations: 416 Current VFE: 1.6770341298633866 Energy of Supercell: -4362.968346086285 Unrelaxed Cell Volume: 15894.434610109749 Current Relaxed Cell Volume: 15895.00422121441 Current Relaxation Volume: -0.5696111046618171 Current Cell: [[ 2.24510898e+01 0.00000000e+00 0.00000000e+00] [-1.12255458e+01 1.94432143e+01 0.00000000e+00] [-5.91163813e-05 1.31634085e-04 3.64128907e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:11:30 -4354.931300 0.000961 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.677034 Iterations: 285 Function evaluations: 548 Step Time Energy fmax FIRE: 0 15:11:47 -4354.931300 0.000964 FIRE: 1 15:11:47 -4354.931300 0.000863 FIRE: 2 15:11:47 -4354.931301 0.000702 FIRE: 3 15:11:47 -4354.931301 0.000623 FIRE: 4 15:11:47 -4354.931302 0.000535 FIRE: 5 15:11:47 -4354.931303 0.000461 FIRE: 6 15:11:47 -4354.931304 0.000643 FIRE: 7 15:11:47 -4354.931304 0.000726 FIRE: 8 15:11:47 -4354.931305 0.000688 FIRE: 9 15:11:47 -4354.931306 0.000507 FIRE: 10 15:11:47 -4354.931307 0.000208 FIRE: 11 15:11:47 -4354.931308 0.000441 FIRE: 12 15:11:47 -4354.931308 0.000529 FIRE: 13 15:11:47 -4354.931309 0.000362 FIRE: 14 15:11:47 -4354.931309 0.000283 FIRE: 15 15:11:47 -4354.931309 0.000394 FIRE: 16 15:11:47 -4354.931309 0.000343 FIRE: 17 15:11:47 -4354.931309 0.000250 FIRE: 18 15:11:47 -4354.931309 0.000130 FIRE: 19 15:11:47 -4354.931309 0.000076 FIRE: 20 15:11:47 -4354.931309 0.000139 Optimization terminated successfully. Current function value: 1.677024 Iterations: 291 Function evaluations: 622 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.6770244324843588 Vacancy Formation Energy (unrelaxed): 1.913391681817302 Unrelaxed Cell Volume: 15894.434610109749 Relaxed Cell Volume: 15895.00422121441 Relaxation Volume: -0.5696111046618171 Relaxed Cell Vector: [22.45108748153463, -11.225542291703347, 19.44321291369646, -2.450716510098306e-06, -4.137820884820828e-06, 36.41289712785145] Unrelaxed Cell Vector: [22.399759840068885, -11.199879920034443, 19.398761060170106, 0.0, 0.0, 36.57865464603687] Relaxed Cell: [[ 2.24510875e+01 0.00000000e+00 0.00000000e+00] [-1.12255423e+01 1.94432129e+01 0.00000000e+00] [-2.45071651e-06 -4.13782088e-06 3.64128971e+01]] Unrelaxed Cell: [[ 22.39975984 0. 0. ] [-11.19987992 19.39876106 0. ] [ 0. 0. 36.57865465]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.9133916818241232, 1.9133916818254875, 1.913391681817302] Formation Energy By Size: [1.7789356680507353, 1.7361580589604273, 1.6770244324843588] Relaxation Volume By Size: [4.385150033854188, 2.3218692859354633, -0.5696111046618171] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.91339168 1.91339168] Fitting Results: (array([ 1.91339168e+00, -4.04731874e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.77893567 1.73615806] Fitting Results: (array([ 1.67739761, 12.69225764]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.38515003 2.32186929] Fitting Results: (array([-5.12307566e-01, 6.12182200e+02]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.91339168 1.91339168] Fitting Results: (array([1.91339168e+00, 4.77500427e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.73615806 1.67702443] Fitting Results: (array([ 1.57645071, 34.49678833]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ 2.32186929 -0.5696111 ] Fitting Results: (array([ -5.48740452, 1686.80314314]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.91339168 1.91339168 1.91339168] Fitting Results: (array([1.91339168e+00, 1.09881215e-09]), array([2.23055746e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.77893567 1.73615806 1.67702443] Fitting Results: (array([ 1.63214336, 19.02132778]), array([0.00039525]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ 4.38515003 2.32186929 -0.5696111 ] Fitting Results: (array([ -2.74263145, 924.10596548]), array([0.96003561]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.91339168 1.91339168 1.91339168] Fitting Results: (array([ 1.91339168e+00, 3.25561899e-08, -1.34103238e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.77893567 1.73615806 1.67702443] Fitting Results: (array([ 1.47061928, 151.44051719, -564.5048414 ]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [ 4.38515003 2.32186929 -0.5696111 ] Fitting Results: (array([-1.07032320e+01, 7.45029248e+03, -2.78212237e+04]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.91339168 1.91339168 1.91339168] Fitting Results: (array([ 1.91339168e+00, 1.74481036e-08, -3.14372373e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.77893567 1.73615806 1.67702443] Fitting Results: (array([ 1.49965909, 87.84333613, -1323.34408264]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ 4.38515003 2.32186929 -0.5696111 ] Fitting Results: (array([-9.27202546e+00, 4.31595019e+03, -6.52200814e+04]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.91339168 1.91339168 1.91339168] Fitting Results: (array([ 1.91339168e+00, 1.24616706e-08, -1.01874614e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.77893567 1.73615806 1.67702443] Fitting Results: (array([ 1.51856831e+00, 6.68530486e+01, -4.28839107e+03]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [ 4.38515003 2.32186929 -0.5696111 ] Fitting Results: (array([-8.34009774e+00, 3.28145865e+03, -2.11350335e+05]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.9133916818273617, 1.9133916818033812], [1.9133916818166112], [1.9133916817782386], [1.913391681785138], [1.9133916817896308]] Formation Energy Fits By Size: [[1.6773976069133014, 1.576450705564432], [1.6321433561586078], [1.4706192767309396], [1.4996590854349803], [1.5185683080020072]] Relaxation Volume Fits By Size: [[-0.5123075656012452, -5.487404524890261], [-2.7426314518836503], [-10.703231982209381], [-9.27202545629035], [-8.340097735491746]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.9133916818033812 "source-unit" "eV" "source-std-uncert-value" 9.69737902781693e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.199965691438412 "source-unit" "angstrom" } "host-b" { "source-value" 3.1999656914384116 "source-unit" "angstrom" } "host-c" { "source-value" 5.225522092290981 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.3600121663050935 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.199965691438412 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1999656914384116 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.225522092290981 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.576450705564432 "source-unit" "eV" "source-std-uncert-value" 0.10583142927777976 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.199965691438412 "source-unit" "angstrom" } "host-b" { "source-value" 3.1999656914384116 "source-unit" "angstrom" } "host-c" { "source-value" 5.225522092290981 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.3600121663050935 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.199965691438412 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1999656914384116 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.225522092290981 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -5.487404524890261 "source-unit" "angstrom^3" "source-std-uncert-value" 5.21582745737806 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.199965691438412 "source-unit" "angstrom" } "host-b" { "source-value" 3.1999656914384116 "source-unit" "angstrom" } "host-c" { "source-value" 5.225522092290981 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } } ]