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: Co hcp EAM_Dynamo_ZhouJohnsonWadley_2004_Co__MO_924630542818_006 [2.5059790322557087, 4.092246623426717] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.52989516 0. 0. ] [-6.26494758 10.85120752 0. ] [ 0. 0. 20.46123312]] Unrelaxed Cell Vector: [12.529895161278544, -6.264947580639272, 10.851207516422933, 0.0, 0.0, 20.461233117133585] Unrelaxed Cell Energy: -1102.5005125101209 Energy of Unrelaxed Cell With Vacancy: -1102.5005125101209 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:11:27 -1096.192112 0.296700 FIRE: 1 12:11:27 -1096.177890 0.268533 FIRE: 2 12:11:27 -1096.195897 0.214089 FIRE: 3 12:11:27 -1096.212665 0.141043 FIRE: 4 12:11:27 -1096.223017 0.063402 FIRE: 5 12:11:27 -1096.227712 0.057471 FIRE: 6 12:11:27 -1096.228026 0.056105 FIRE: 7 12:11:27 -1096.228255 0.053411 FIRE: 8 12:11:27 -1096.229042 0.049459 FIRE: 9 12:11:27 -1096.229934 0.044354 FIRE: 10 12:11:27 -1096.231541 0.038243 FIRE: 11 12:11:27 -1096.233408 0.031270 FIRE: 12 12:11:27 -1096.233679 0.023670 FIRE: 13 12:11:27 -1096.234503 0.018915 FIRE: 14 12:11:27 -1096.235134 0.025459 FIRE: 15 12:11:27 -1096.235263 0.029652 FIRE: 16 12:11:27 -1096.235284 0.029210 FIRE: 17 12:11:27 -1096.235324 0.028334 FIRE: 18 12:11:27 -1096.235739 0.027041 FIRE: 19 12:11:28 -1096.235811 0.025356 FIRE: 20 12:11:28 -1096.235891 0.023313 FIRE: 21 12:11:28 -1096.236334 0.020956 FIRE: 22 12:11:28 -1096.236420 0.018342 FIRE: 23 12:11:28 -1096.236153 0.015233 FIRE: 24 12:11:28 -1096.236240 0.011681 FIRE: 25 12:11:28 -1096.236676 0.007933 FIRE: 26 12:11:28 -1096.236736 0.004963 FIRE: 27 12:11:28 -1096.236779 0.006488 FIRE: 28 12:11:28 -1096.236810 0.007668 FIRE: 29 12:11:28 -1096.236486 0.009916 FIRE: 30 12:11:28 -1096.236176 0.011071 FIRE: 31 12:11:28 -1096.236241 0.010731 FIRE: 32 12:11:28 -1096.235953 0.008848 FIRE: 33 12:11:28 -1096.235285 0.005995 FIRE: 34 12:11:28 -1096.235284 0.004400 FIRE: 35 12:11:28 -1096.235287 0.004244 FIRE: 36 12:11:28 -1096.235292 0.003950 FIRE: 37 12:11:28 -1096.235298 0.003548 FIRE: 38 12:11:28 -1096.235305 0.003191 FIRE: 39 12:11:28 -1096.234954 0.002852 FIRE: 40 12:11:28 -1096.234960 0.002458 FIRE: 41 12:11:28 -1096.235323 0.002215 FIRE: 42 12:11:28 -1096.234969 0.002230 FIRE: 43 12:11:28 -1096.234972 0.002264 FIRE: 44 12:11:28 -1096.234974 0.002148 FIRE: 45 12:11:28 -1096.234618 0.001768 FIRE: 46 12:11:28 -1096.234262 0.001145 FIRE: 47 12:11:28 -1096.234262 0.001220 FIRE: 48 12:11:28 -1096.234262 0.001198 FIRE: 49 12:11:28 -1096.234262 0.001155 FIRE: 50 12:11:28 -1096.234262 0.001091 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: 1.8047819585895013 Energy of Supercell: -1102.5005125101209 Unrelaxed Cell Volume: 2782.0011778013336 Current Relaxed Cell Volume: 2772.7648060116576 Current Relaxation Volume: 9.236371789676014 Current Cell: [[ 1.25328700e+01 0.00000000e+00 0.00000000e+00] [-6.26712445e+00 1.08530173e+01 0.00000000e+00] [-1.98019109e-04 2.15453837e-04 2.03850604e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:11:34 -1096.285699 0.016461 FIRE: 1 12:11:34 -1096.285716 0.014768 FIRE: 2 12:11:34 -1096.285714 0.011701 FIRE: 3 12:11:34 -1096.285713 0.007930 FIRE: 4 12:11:34 -1096.285705 0.004748 FIRE: 5 12:11:34 -1096.285657 0.004323 FIRE: 6 12:11:34 -1096.285660 0.005561 FIRE: 7 12:11:34 -1096.285661 0.005347 FIRE: 8 12:11:34 -1096.285603 0.004929 FIRE: 9 12:11:34 -1096.285604 0.004324 FIRE: 10 12:11:34 -1096.285576 0.003561 FIRE: 11 12:11:35 -1096.285578 0.002675 FIRE: 12 12:11:35 -1096.285580 0.001815 FIRE: 13 12:11:35 -1096.285581 0.001751 FIRE: 14 12:11:35 -1096.285582 0.001604 FIRE: 15 12:11:35 -1096.285553 0.001502 FIRE: 16 12:11:35 -1096.285553 0.002177 FIRE: 17 12:11:35 -1096.285553 0.002142 FIRE: 18 12:11:35 -1096.285553 0.002073 FIRE: 19 12:11:35 -1096.285553 0.001971 FIRE: 20 12:11:35 -1096.285553 0.001841 FIRE: 21 12:11:35 -1096.285554 0.001685 FIRE: 22 12:11:35 -1096.285554 0.001509 FIRE: 23 12:11:35 -1096.285554 0.001321 FIRE: 24 12:11:35 -1096.285554 0.001111 FIRE: 25 12:11:35 -1096.285554 0.000899 Relaxation Completed. Steps: 25 Cell Size Relaxation... Current VFE: 1.804536522189892 Energy of Supercell: -1102.5005125101209 Unrelaxed Cell Volume: 2782.0011778013336 Current Relaxed Cell Volume: 2772.99033864236 Current Relaxation Volume: 9.010839158973795 Current Cell: [[ 1.25337687e+01 0.00000000e+00 0.00000000e+00] [-6.26640053e+00 1.08544366e+01 0.00000000e+00] [-2.01359595e-04 2.18576772e-04 2.03825912e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:11:42 -1096.285974 0.001337 FIRE: 1 12:11:42 -1096.285915 0.001247 FIRE: 2 12:11:42 -1096.285737 0.001079 FIRE: 3 12:11:42 -1096.285738 0.000855 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.804577 Iterations: 601 Function evaluations: 1110 Current VFE: 1.8045766022726184 Energy of Supercell: -1102.5005125101209 Unrelaxed Cell Volume: 2782.0011778013336 Current Relaxed Cell Volume: 2773.023027895326 Current Relaxation Volume: 8.97814990600773 Current Cell: [[ 1.25334671e+01 0.00000000e+00 0.00000000e+00] [-6.26643475e+00 1.08547568e+01 0.00000000e+00] [-2.12111965e-04 2.08467143e-04 2.03827207e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 12:11:49 -1096.285934 0.000984 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.804576 Iterations: 442 Function evaluations: 828 Step Time Energy fmax FIRE: 0 12:11:54 -1096.285935 0.000983 FIRE: 1 12:11:54 -1096.285786 0.000940 FIRE: 2 12:11:54 -1096.285787 0.000859 FIRE: 3 12:11:54 -1096.285639 0.000745 FIRE: 4 12:11:54 -1096.285581 0.000660 FIRE: 5 12:11:54 -1096.285522 0.000567 FIRE: 6 12:11:54 -1096.285523 0.000582 FIRE: 7 12:11:54 -1096.285464 0.000455 FIRE: 8 12:11:54 -1096.285375 0.000358 FIRE: 9 12:11:54 -1096.285405 0.000294 FIRE: 10 12:11:54 -1096.285405 0.000284 FIRE: 11 12:11:54 -1096.285405 0.000263 FIRE: 12 12:11:54 -1096.285405 0.000235 FIRE: 13 12:11:54 -1096.285405 0.000198 FIRE: 14 12:11:54 -1096.285405 0.000166 FIRE: 15 12:11:54 -1096.285405 0.000140 FIRE: 16 12:11:54 -1096.285405 0.000116 FIRE: 17 12:11:54 -1096.285405 0.000108 FIRE: 18 12:11:54 -1096.285405 0.000098 FIRE: 19 12:11:54 -1096.285405 0.000082 FIRE: 20 12:11:54 -1096.285405 0.000087 Optimization terminated successfully. Current function value: 1.804908 Iterations: 540 Function evaluations: 1037 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.8049081612700775 Vacancy Formation Energy (unrelaxed): 1.8983987386507124 Unrelaxed Cell Volume: 2782.0011778013336 Relaxed Cell Volume: 2773.023027895326 Relaxation Volume: 8.97814990600773 Relaxed Cell Vector: [12.533808439314901, -6.266673676769106, 10.854857544875678, -0.00021460068845574316, 0.0002099880239685018, 20.382289120235917] Unrelaxed Cell Vector: [12.529895161278544, -6.264947580639272, 10.851207516422933, 0.0, 0.0, 20.461233117133585] Relaxed Cell: [[ 1.25338084e+01 0.00000000e+00 0.00000000e+00] [-6.26667368e+00 1.08548575e+01 0.00000000e+00] [-2.14600688e-04 2.09988024e-04 2.03822891e+01]] Unrelaxed Cell: [[12.52989516 0. 0. ] [-6.26494758 10.85120752 0. ] [ 0. 0. 20.46123312]] Supercell Size: 6 Unrelaxed Cell: [[15.03587419 0. 0. ] [-7.5179371 13.02144902 0. ] [ 0. 0. 24.55347974]] Unrelaxed Cell Vector: [15.035874193534251, -7.517937096767126, 13.021449019707521, 0.0, 0.0, 24.5534797405603] Unrelaxed Cell Energy: -1905.1208856177793 Energy of Unrelaxed Cell With Vacancy: -1905.1208856177793 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:00 -1898.812485 0.296700 FIRE: 1 12:12:00 -1898.789683 0.268543 FIRE: 2 12:12:00 -1898.802330 0.214138 FIRE: 3 12:12:00 -1898.819111 0.141144 FIRE: 4 12:12:00 -1898.828785 0.063566 FIRE: 5 12:12:00 -1898.833962 0.060243 FIRE: 6 12:12:00 -1898.833935 0.058668 FIRE: 7 12:12:00 -1898.834913 0.055567 FIRE: 8 12:12:00 -1898.835752 0.051034 FIRE: 9 12:12:00 -1898.836714 0.045235 FIRE: 10 12:12:00 -1898.838051 0.039426 FIRE: 11 12:12:00 -1898.838952 0.032878 FIRE: 12 12:12:00 -1898.840063 0.025846 FIRE: 13 12:12:00 -1898.840328 0.020727 FIRE: 14 12:12:00 -1898.841859 0.027856 FIRE: 15 12:12:00 -1898.842184 0.032782 FIRE: 16 12:12:00 -1898.842096 0.033697 FIRE: 17 12:12:00 -1898.843088 0.029409 FIRE: 18 12:12:00 -1898.842979 0.019363 FIRE: 19 12:12:00 -1898.841280 0.013473 FIRE: 20 12:12:00 -1898.841300 0.013207 FIRE: 21 12:12:00 -1898.841338 0.012681 FIRE: 22 12:12:00 -1898.841392 0.011908 FIRE: 23 12:12:00 -1898.841099 0.010908 FIRE: 24 12:12:00 -1898.840453 0.009706 FIRE: 25 12:12:00 -1898.840166 0.008332 FIRE: 26 12:12:00 -1898.838801 0.006825 FIRE: 27 12:12:00 -1898.838507 0.005061 FIRE: 28 12:12:00 -1898.837848 0.004714 FIRE: 29 12:12:00 -1898.838606 0.005526 FIRE: 30 12:12:00 -1898.838635 0.005790 FIRE: 31 12:12:01 -1898.838652 0.005277 FIRE: 32 12:12:01 -1898.838660 0.003984 FIRE: 33 12:12:01 -1898.839020 0.003911 FIRE: 34 12:12:01 -1898.839024 0.003767 FIRE: 35 12:12:01 -1898.839029 0.003554 FIRE: 36 12:12:01 -1898.839394 0.003278 FIRE: 37 12:12:01 -1898.839401 0.002944 FIRE: 38 12:12:01 -1898.839051 0.002560 FIRE: 39 12:12:01 -1898.839059 0.002134 FIRE: 40 12:12:01 -1898.839066 0.001732 FIRE: 41 12:12:01 -1898.838716 0.001451 FIRE: 42 12:12:01 -1898.839079 0.001406 FIRE: 43 12:12:01 -1898.838725 0.001965 FIRE: 44 12:12:01 -1898.838370 0.002321 FIRE: 45 12:12:01 -1898.838730 0.002381 FIRE: 46 12:12:01 -1898.838375 0.002103 FIRE: 47 12:12:01 -1898.838021 0.001549 FIRE: 48 12:12:01 -1898.838384 0.001348 FIRE: 49 12:12:01 -1898.839103 0.001081 FIRE: 50 12:12:01 -1898.839464 0.001797 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.800873 Iterations: 466 Function evaluations: 874 Current VFE: 1.8008727525411814 Energy of Supercell: -1905.1208856177793 Unrelaxed Cell Volume: 4807.2980352407085 Current Relaxed Cell Volume: 4798.3863693234425 Current Relaxation Volume: 8.911665917265964 Current Cell: [[ 1.50681016e+01 0.00000000e+00 0.00000000e+00] [-7.51644619e+00 1.30209253e+01 0.00000000e+00] [ 1.25086363e-04 -3.76138960e-05 2.44565296e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:07 -1898.910011 0.019905 FIRE: 1 12:12:07 -1898.910116 0.018556 FIRE: 2 12:12:07 -1898.910468 0.016087 FIRE: 3 12:12:07 -1898.910911 0.012942 FIRE: 4 12:12:07 -1898.911333 0.009688 FIRE: 5 12:12:07 -1898.911684 0.007817 FIRE: 6 12:12:07 -1898.911656 0.008988 FIRE: 7 12:12:07 -1898.910957 0.008386 FIRE: 8 12:12:07 -1898.910118 0.005602 FIRE: 9 12:12:07 -1898.910119 0.005496 FIRE: 10 12:12:07 -1898.910151 0.005288 FIRE: 11 12:12:07 -1898.910154 0.004983 FIRE: 12 12:12:07 -1898.910158 0.004587 FIRE: 13 12:12:07 -1898.910162 0.004111 FIRE: 14 12:12:07 -1898.910226 0.003657 FIRE: 15 12:12:07 -1898.910230 0.003066 FIRE: 16 12:12:07 -1898.910204 0.002365 FIRE: 17 12:12:07 -1898.910177 0.001566 FIRE: 18 12:12:07 -1898.910180 0.001401 FIRE: 19 12:12:07 -1898.910182 0.001452 FIRE: 20 12:12:07 -1898.910184 0.001552 FIRE: 21 12:12:07 -1898.910184 0.001703 FIRE: 22 12:12:07 -1898.910184 0.001666 FIRE: 23 12:12:07 -1898.910184 0.001591 FIRE: 24 12:12:07 -1898.910184 0.001482 FIRE: 25 12:12:07 -1898.910185 0.001343 FIRE: 26 12:12:07 -1898.910185 0.001195 FIRE: 27 12:12:07 -1898.910185 0.001087 FIRE: 28 12:12:07 -1898.910186 0.000971 Relaxation Completed. Steps: 28 Cell Size Relaxation... Current VFE: 1.7951164898997831 Energy of Supercell: -1905.1208856177793 Unrelaxed Cell Volume: 4807.2980352407085 Current Relaxed Cell Volume: 4804.906992285752 Current Relaxation Volume: 2.3910429549569017 Current Cell: [[ 1.50805789e+01 0.00000000e+00 0.00000000e+00] [-7.53096905e+00 1.30312777e+01 0.00000000e+00] [ 1.21985638e-04 -3.87854552e-05 2.44500625e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:17 -1898.915767 0.007381 FIRE: 1 12:12:17 -1898.915663 0.006758 FIRE: 2 12:12:17 -1898.915689 0.005605 FIRE: 3 12:12:17 -1898.915724 0.004109 FIRE: 4 12:12:17 -1898.915580 0.002622 FIRE: 5 12:12:17 -1898.915643 0.002179 FIRE: 6 12:12:17 -1898.915639 0.002383 FIRE: 7 12:12:17 -1898.915534 0.001987 FIRE: 8 12:12:17 -1898.915477 0.001451 FIRE: 9 12:12:17 -1898.915477 0.001410 FIRE: 10 12:12:17 -1898.915477 0.001329 FIRE: 11 12:12:17 -1898.915478 0.001211 FIRE: 12 12:12:17 -1898.915478 0.001061 FIRE: 13 12:12:17 -1898.915478 0.000887 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.794815 Iterations: 358 Function evaluations: 690 Current VFE: 1.7948149841499799 Energy of Supercell: -1905.1208856177793 Unrelaxed Cell Volume: 4807.2980352407085 Current Relaxed Cell Volume: 4804.4014966588875 Current Relaxation Volume: 2.896538581821005 Current Cell: [[ 1.50767809e+01 0.00000000e+00 0.00000000e+00] [-7.53639961e+00 1.30330977e+01 0.00000000e+00] [ 1.25860960e-04 -3.85967600e-05 2.44502339e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:22 -1898.916069 0.003769 FIRE: 1 12:12:22 -1898.916020 0.003521 FIRE: 2 12:12:22 -1898.915863 0.003068 FIRE: 3 12:12:22 -1898.915593 0.002493 FIRE: 4 12:12:22 -1898.915504 0.001917 FIRE: 5 12:12:22 -1898.915532 0.001534 FIRE: 6 12:12:22 -1898.915436 0.001559 FIRE: 7 12:12:22 -1898.915032 0.001406 FIRE: 8 12:12:22 -1898.914559 0.000877 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.795558 Iterations: 500 Function evaluations: 956 Current VFE: 1.7955576690528687 Energy of Supercell: -1905.1208856177793 Unrelaxed Cell Volume: 4807.2980352407085 Current Relaxed Cell Volume: 4804.89068602998 Current Relaxation Volume: 2.407349210728171 Current Cell: [[ 1.50798876e+01 0.00000000e+00 0.00000000e+00] [-7.53731619e+00 1.30316967e+01 0.00000000e+00] [ 1.13212600e-04 -4.44513528e-05 2.44503142e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:29 -1898.915326 0.001997 FIRE: 1 12:12:29 -1898.915329 0.001866 FIRE: 2 12:12:29 -1898.915336 0.001620 FIRE: 3 12:12:29 -1898.915345 0.001294 FIRE: 4 12:12:29 -1898.915354 0.000934 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.795241 Iterations: 646 Function evaluations: 1167 Current VFE: 1.7952411312633103 Energy of Supercell: -1905.1208856177793 Unrelaxed Cell Volume: 4807.2980352407085 Current Relaxed Cell Volume: 4804.780193031427 Current Relaxation Volume: 2.517842209281298 Current Cell: [[ 1.50799534e+01 0.00000000e+00 0.00000000e+00] [-7.53968563e+00 1.30316766e+01 0.00000000e+00] [ 1.05508620e-04 -6.92945845e-05 2.44496829e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:38 -1898.915642 0.001235 FIRE: 1 12:12:38 -1898.915644 0.001174 FIRE: 2 12:12:38 -1898.915648 0.001110 FIRE: 3 12:12:38 -1898.915653 0.001021 FIRE: 4 12:12:38 -1898.915658 0.000903 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.795031 Iterations: 410 Function evaluations: 767 Current VFE: 1.7950306004868253 Energy of Supercell: -1905.1208856177793 Unrelaxed Cell Volume: 4807.2980352407085 Current Relaxed Cell Volume: 4805.009916925234 Current Relaxation Volume: 2.288118315474094 Current Cell: [[ 1.50800297e+01 0.00000000e+00 0.00000000e+00] [-7.53966817e+00 1.30320542e+01 0.00000000e+00] [ 1.07408906e-04 -6.99084038e-05 2.44500197e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:44 -1898.915853 0.000866 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.795031 Iterations: 322 Function evaluations: 649 Step Time Energy fmax FIRE: 0 12:12:48 -1898.915853 0.000863 FIRE: 1 12:12:48 -1898.915854 0.000830 FIRE: 2 12:12:48 -1898.915855 0.000765 FIRE: 3 12:12:48 -1898.915856 0.000676 FIRE: 4 12:12:48 -1898.915858 0.000579 FIRE: 5 12:12:48 -1898.915859 0.000489 FIRE: 6 12:12:48 -1898.915861 0.000427 FIRE: 7 12:12:48 -1898.915861 0.000345 FIRE: 8 12:12:48 -1898.915891 0.000225 FIRE: 9 12:12:48 -1898.915891 0.000223 FIRE: 10 12:12:48 -1898.915891 0.000219 FIRE: 11 12:12:48 -1898.915892 0.000212 FIRE: 12 12:12:48 -1898.915892 0.000204 FIRE: 13 12:12:48 -1898.915892 0.000194 FIRE: 14 12:12:48 -1898.915892 0.000182 FIRE: 15 12:12:48 -1898.915892 0.000169 FIRE: 16 12:12:48 -1898.915892 0.000156 FIRE: 17 12:12:48 -1898.915892 0.000143 FIRE: 18 12:12:48 -1898.915892 0.000127 FIRE: 19 12:12:48 -1898.915892 0.000109 FIRE: 20 12:12:48 -1898.915892 0.000097 Optimization terminated successfully. Current function value: 1.794793 Iterations: 646 Function evaluations: 1193 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7947933785021633 Vacancy Formation Energy (unrelaxed): 1.8983987386488934 Unrelaxed Cell Volume: 4807.2980352407085 Relaxed Cell Volume: 4805.009916925234 Relaxation Volume: 2.288118315474094 Relaxed Cell Vector: [15.079999196848991, -7.539845217512136, 13.032595243462783, 0.00010750927783740879, -7.102543918079304e-05, 24.449785076282527] Unrelaxed Cell Vector: [15.035874193534251, -7.517937096767126, 13.021449019707521, 0.0, 0.0, 24.5534797405603] Relaxed Cell: [[ 1.50799992e+01 0.00000000e+00 0.00000000e+00] [-7.53984522e+00 1.30325952e+01 0.00000000e+00] [ 1.07509278e-04 -7.10254392e-05 2.44497851e+01]] Unrelaxed Cell: [[15.03587419 0. 0. ] [-7.5179371 13.02144902 0. ] [ 0. 0. 24.55347974]] Supercell Size: 7 Unrelaxed Cell: [[17.54185323 0. 0. ] [-8.77092661 15.19169052 0. ] [ 0. 0. 28.64572636]] Unrelaxed Cell Vector: [17.54185322578996, -8.77092661289498, 15.191690522992108, 0.0, 0.0, 28.645726363987016] Unrelaxed Cell Energy: -3025.261406327909 Energy of Unrelaxed Cell With Vacancy: -3025.261406327909 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:56 -3018.953006 0.296700 FIRE: 1 12:12:56 -3018.920192 0.268543 FIRE: 2 12:12:56 -3018.909956 0.214139 FIRE: 3 12:12:56 -3018.932817 0.141143 FIRE: 4 12:12:56 -3018.943928 0.063573 FIRE: 5 12:12:56 -3018.949837 0.060738 FIRE: 6 12:12:56 -3018.949813 0.059197 FIRE: 7 12:12:56 -3018.950082 0.056166 FIRE: 8 12:12:56 -3018.950930 0.051743 FIRE: 9 12:12:56 -3018.952620 0.046082 FIRE: 10 12:12:56 -3018.953261 0.039692 FIRE: 11 12:12:56 -3018.954545 0.033168 FIRE: 12 12:12:56 -3018.956048 0.026184 FIRE: 13 12:12:56 -3018.956722 0.020897 FIRE: 14 12:12:56 -3018.959042 0.028125 FIRE: 15 12:12:57 -3018.958035 0.033269 FIRE: 16 12:12:57 -3018.959147 0.034507 FIRE: 17 12:12:57 -3018.961002 0.030575 FIRE: 18 12:12:57 -3018.961764 0.020826 FIRE: 19 12:12:57 -3018.961262 0.009360 FIRE: 20 12:12:57 -3018.961279 0.009180 FIRE: 21 12:12:57 -3018.960954 0.008824 FIRE: 22 12:12:57 -3018.960641 0.008300 FIRE: 23 12:12:57 -3018.959623 0.007621 FIRE: 24 12:12:57 -3018.959324 0.006804 FIRE: 25 12:12:57 -3018.956522 0.005867 FIRE: 26 12:12:57 -3018.955862 0.004840 FIRE: 27 12:12:57 -3018.955199 0.003639 FIRE: 28 12:12:57 -3018.955245 0.004112 FIRE: 29 12:12:57 -3018.954566 0.004937 FIRE: 30 12:12:57 -3018.954235 0.005204 FIRE: 31 12:12:57 -3018.954612 0.004690 FIRE: 32 12:12:57 -3018.954270 0.003342 FIRE: 33 12:12:57 -3018.954997 0.003375 FIRE: 34 12:12:57 -3018.952500 0.003344 FIRE: 35 12:12:57 -3018.952503 0.003284 FIRE: 36 12:12:57 -3018.952150 0.003166 FIRE: 37 12:12:57 -3018.952514 0.002992 FIRE: 38 12:12:57 -3018.952522 0.002767 FIRE: 39 12:12:57 -3018.951816 0.002497 FIRE: 40 12:12:57 -3018.951111 0.002189 FIRE: 41 12:12:57 -3018.951478 0.001852 FIRE: 42 12:12:57 -3018.950773 0.001723 FIRE: 43 12:12:57 -3018.950067 0.001569 FIRE: 44 12:12:57 -3018.950076 0.001317 FIRE: 45 12:12:57 -3018.950082 0.000932 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.784763 Iterations: 368 Function evaluations: 713 Current VFE: 1.7847628520830767 Energy of Supercell: -3025.261406327909 Unrelaxed Cell Volume: 7633.811231886867 Current Relaxed Cell Volume: 7621.687771050918 Current Relaxation Volume: 12.123460835949118 Current Cell: [[ 1.75816100e+01 0.00000000e+00 0.00000000e+00] [-8.76904589e+00 1.51915020e+01 0.00000000e+00] [ 1.39160923e-04 1.61000964e-04 2.85359147e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:13:04 -3019.066641 0.021055 FIRE: 1 12:13:04 -3019.066958 0.019085 FIRE: 2 12:13:04 -3019.067978 0.015593 FIRE: 3 12:13:04 -3019.068463 0.012458 FIRE: 4 12:13:04 -3019.069023 0.009610 FIRE: 5 12:13:04 -3019.069073 0.007939 FIRE: 6 12:13:04 -3019.067894 0.009417 FIRE: 7 12:13:04 -3019.065749 0.009207 FIRE: 8 12:13:04 -3019.063940 0.006105 FIRE: 9 12:13:04 -3019.063942 0.005990 FIRE: 10 12:13:04 -3019.063945 0.005763 FIRE: 11 12:13:04 -3019.063949 0.005430 FIRE: 12 12:13:04 -3019.063954 0.004999 FIRE: 13 12:13:04 -3019.063959 0.004480 FIRE: 14 12:13:04 -3019.063965 0.003890 FIRE: 15 12:13:04 -3019.063971 0.003243 FIRE: 16 12:13:04 -3019.063977 0.002485 FIRE: 17 12:13:04 -3019.063983 0.001636 FIRE: 18 12:13:04 -3019.063988 0.001530 FIRE: 19 12:13:04 -3019.063844 0.001481 FIRE: 20 12:13:04 -3019.063817 0.001455 FIRE: 21 12:13:04 -3019.063818 0.001777 FIRE: 22 12:13:04 -3019.063819 0.001902 FIRE: 23 12:13:04 -3019.063819 0.001859 FIRE: 24 12:13:04 -3019.063819 0.001775 FIRE: 25 12:13:04 -3019.063819 0.001652 FIRE: 26 12:13:04 -3019.063820 0.001498 FIRE: 27 12:13:04 -3019.063821 0.001318 FIRE: 28 12:13:04 -3019.063821 0.001121 FIRE: 29 12:13:04 -3019.063822 0.000918 Relaxation Completed. Steps: 29 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.774587 Iterations: 497 Function evaluations: 937 Current VFE: 1.7745870819635456 Energy of Supercell: -3025.261406327909 Unrelaxed Cell Volume: 7633.811231886867 Current Relaxed Cell Volume: 7631.510984595315 Current Relaxation Volume: 2.300247291552296 Current Cell: [[ 1.75950655e+01 0.00000000e+00 0.00000000e+00] [-8.78826524e+00 1.52040459e+01 0.00000000e+00] [ 1.39382725e-04 1.62558964e-04 2.85272870e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:13:12 -3019.076817 0.008058 FIRE: 1 12:13:12 -3019.076758 0.007421 FIRE: 2 12:13:12 -3019.076786 0.006243 FIRE: 3 12:13:12 -3019.076830 0.004715 FIRE: 4 12:13:12 -3019.076760 0.003124 FIRE: 5 12:13:12 -3019.076654 0.002449 FIRE: 6 12:13:12 -3019.076562 0.002621 FIRE: 7 12:13:12 -3019.076357 0.002189 FIRE: 8 12:13:12 -3019.076332 0.001445 FIRE: 9 12:13:12 -3019.076332 0.001403 FIRE: 10 12:13:12 -3019.076332 0.001321 FIRE: 11 12:13:12 -3019.076333 0.001202 FIRE: 12 12:13:12 -3019.076333 0.001053 FIRE: 13 12:13:12 -3019.076334 0.000881 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.774421 Iterations: 428 Function evaluations: 824 Current VFE: 1.7744213596615737 Energy of Supercell: -3025.261406327909 Unrelaxed Cell Volume: 7633.811231886867 Current Relaxed Cell Volume: 7631.6339577276285 Current Relaxation Volume: 2.17727415923855 Current Cell: [[ 1.75959970e+01 0.00000000e+00 0.00000000e+00] [-8.79913042e+00 1.52035401e+01 0.00000000e+00] [ 1.43158315e-04 1.61464464e-04 2.85271856e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 12:13:20 -3019.076983 0.003893 FIRE: 1 12:13:20 -3019.077000 0.003670 FIRE: 2 12:13:20 -3019.077031 0.003255 FIRE: 3 12:13:20 -3019.077071 0.002707 FIRE: 4 12:13:20 -3019.077116 0.002104 FIRE: 5 12:13:20 -3019.077157 0.001697 FIRE: 6 12:13:20 -3019.077249 0.001607 FIRE: 7 12:13:20 -3019.077269 0.001402 FIRE: 8 12:13:20 -3019.077391 0.000861 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.773895 Iterations: 388 Function evaluations: 736 Current VFE: 1.7738954678407026 Energy of Supercell: -3025.261406327909 Unrelaxed Cell Volume: 7633.811231886867 Current Relaxed Cell Volume: 7631.871656734694 Current Relaxation Volume: 1.9395751521733473 Current Cell: [[ 1.75960260e+01 0.00000000e+00 0.00000000e+00] [-8.80119886e+00 1.52040860e+01 0.00000000e+00] [ 1.46569050e-04 1.61666273e-04 2.85270029e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 12:13:26 -3019.077509 0.001299 FIRE: 1 12:13:26 -3019.077450 0.001231 FIRE: 2 12:13:26 -3019.077450 0.001106 FIRE: 3 12:13:26 -3019.077422 0.000941 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.773937 Iterations: 349 Function evaluations: 701 Current VFE: 1.7739370035533284 Energy of Supercell: -3025.261406327909 Unrelaxed Cell Volume: 7633.811231886867 Current Relaxed Cell Volume: 7632.135395341723 Current Relaxation Volume: 1.6758365451441932 Current Cell: [[ 1.75956421e+01 0.00000000e+00 0.00000000e+00] [-8.79807730e+00 1.52047389e+01 0.00000000e+00] [ 1.49479078e-04 1.61779925e-04 2.85273861e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 12:13:33 -3019.077467 0.000976 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.773937 Iterations: 103 Function evaluations: 318 Step Time Energy fmax FIRE: 0 12:13:35 -3019.077467 0.000976 FIRE: 1 12:13:35 -3019.077409 0.000900 FIRE: 2 12:13:35 -3019.077381 0.000757 FIRE: 3 12:13:35 -3019.077354 0.000567 FIRE: 4 12:13:35 -3019.077238 0.000480 FIRE: 5 12:13:35 -3019.077211 0.000418 FIRE: 6 12:13:35 -3019.077005 0.000435 FIRE: 7 12:13:35 -3019.076977 0.000437 FIRE: 8 12:13:35 -3019.076947 0.000342 FIRE: 9 12:13:35 -3019.076947 0.000336 FIRE: 10 12:13:35 -3019.076947 0.000325 FIRE: 11 12:13:35 -3019.076947 0.000308 FIRE: 12 12:13:35 -3019.076947 0.000286 FIRE: 13 12:13:35 -3019.076947 0.000259 FIRE: 14 12:13:35 -3019.076948 0.000229 FIRE: 15 12:13:35 -3019.076948 0.000197 FIRE: 16 12:13:35 -3019.076948 0.000159 FIRE: 17 12:13:35 -3019.076948 0.000117 FIRE: 18 12:13:35 -3019.076948 0.000109 FIRE: 19 12:13:35 -3019.076948 0.000100 FIRE: 20 12:13:35 -3019.076948 0.000107 Optimization terminated successfully. Current function value: 1.774392 Iterations: 309 Function evaluations: 669 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.7743916416693537 Vacancy Formation Energy (unrelaxed): 1.8983987386454828 Unrelaxed Cell Volume: 7633.811231886867 Relaxed Cell Volume: 7632.135395341723 Relaxation Volume: 1.6758365451441932 Relaxed Cell Vector: [17.595603217115865, -8.7966176123801, 15.204424404333537, 0.0001528811275317606, 0.00016236038583828188, 28.526938769118093] Unrelaxed Cell Vector: [17.54185322578996, -8.77092661289498, 15.191690522992108, 0.0, 0.0, 28.645726363987016] Relaxed Cell: [[ 1.75956032e+01 0.00000000e+00 0.00000000e+00] [-8.79661761e+00 1.52044244e+01 0.00000000e+00] [ 1.52881128e-04 1.62360386e-04 2.85269388e+01]] Unrelaxed Cell: [[17.54185323 0. 0. ] [-8.77092661 15.19169052 0. ] [ 0. 0. 28.64572636]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8983987386507124, 1.8983987386488934, 1.8983987386454828] Formation Energy By Size: [1.8049081612700775, 1.7947933785021633, 1.7743916416693537] Relaxation Volume By Size: [8.97814990600773, 2.288118315474094, 1.6758365451441932] [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: [1.89839874 1.89839874] Fitting Results: (array([1.89839874e+00, 5.39642505e-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: [1.80490816 1.79479338] Fitting Results: (array([1.78089945, 3.00108939]), 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: [8.97814991 2.28811832] Fitting Results: (array([ -6.90148552, 1984.95442796]), 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: [1.89839874 1.89839874] Fitting Results: (array([1.89839874e+00, 1.98961565e-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: [1.79479338 1.77439164] Fitting Results: (array([ 1.73969262, 11.90176282]), 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: [2.28811832 1.67583655] Fitting Results: (array([ 0.63447542, 357.18686457]), 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: [1.89839874 1.89839874 1.89839874] Fitting Results: (array([1.89839874e+00, 9.60509958e-10]), array([1.74794509e-24]), 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: [1.80490816 1.79479338 1.77439164] Fitting Results: (array([1.76242653, 5.5846344 ]), array([6.58601137e-05]), 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: [8.97814991 2.28811832 1.67583655] Fitting Results: (array([ -3.52313253, 1512.47211593]), array([2.2027313]), 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: [1.89839874 1.89839874 1.89839874] Fitting Results: (array([ 1.89839874e+00, 9.76653067e-09, -3.75401885e-08]), 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: [1.80490816 1.79479338 1.77439164] Fitting Results: (array([ 1.69649192, 59.6385362 , -230.43253322]), 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: [8.97814991 2.28811832 1.67583655] Fitting Results: (array([ 8.53507964e+00, -8.37298079e+03, 4.21418229e+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: [1.89839874 1.89839874 1.89839874] Fitting Results: (array([ 1.89839874e+00, 5.53724867e-09, -8.80038268e-08]), 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: [1.80490816 1.79479338 1.77439164] Fitting Results: (array([ 1.70834606, 33.67798022, -540.19293888]), 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: [8.97814991 2.28811832 1.67583655] Fitting Results: (array([ 6.36717888e+00, -3.62527813e+03, 9.87912376e+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: [1.89839874 1.89839874 1.89839874] Fitting Results: (array([ 1.89839874e+00, 4.14137163e-09, -2.85182690e-07]), 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: [1.80490816 1.79479338 1.77439164] Fitting Results: (array([ 1.71606486e+00, 2.51096832e+01, -1.75053382e+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: [8.97814991 2.28811832 1.67583655] Fitting Results: (array([ 4.95555395e+00, -2.05829603e+03, 3.20140066e+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: [[1.8983987386463952, 1.898398738639682], [1.898398738643386], [1.8983987386326435], [1.8983987386345746], [1.8983987386358334]] Formation Energy Fits By Size: [[1.7808994461286551, 1.7396926246938667], [1.762426528138145], [1.6964919248025563], [1.708346059954583], [1.7160648601096995]] Relaxation Volume Fits By Size: [[-6.901485517676497, 0.6344754239531821], [-3.52313252641944], [8.535079636952052], [6.367178877029409], [4.955553945529815]] [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" 1.898398738639682 "source-unit" "eV" "source-std-uncert-value" 0.00045463811602530774 } "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" 2.5059790322557087 "source-unit" "angstrom" } "host-b" { "source-value" 2.5059790322557083 "source-unit" "angstrom" } "host-c" { "source-value" 4.092246623426717 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.410002050040417 "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" 2.5059790322557087 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5059790322557083 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.092246623426717 "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" [ "Co" ] } } { "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" 1.7396926246938667 "source-unit" "eV" "source-std-uncert-value" 0.04320309209901077 } "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" 2.5059790322557087 "source-unit" "angstrom" } "host-b" { "source-value" 2.5059790322557083 "source-unit" "angstrom" } "host-c" { "source-value" 4.092246623426717 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.410002050040417 "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" 2.5059790322557087 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5059790322557083 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.092246623426717 "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" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.6344754239531821 "source-unit" "angstrom^3" "source-std-uncert-value" 7.9060873653549475 } "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" 2.5059790322557087 "source-unit" "angstrom" } "host-b" { "source-value" 2.5059790322557083 "source-unit" "angstrom" } "host-c" { "source-value" 4.092246623426717 "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" [ "Co" ] } } ]