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: W bcc EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 [3.1648494601249704] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.8242473 0. 0. ] [ 0. 15.8242473 0. ] [ 0. 0. 15.8242473]] Unrelaxed Cell Vector: [15.824247300624851, 0.0, 15.824247300624851, 0.0, 0.0, 15.824247300624851] Unrelaxed Cell Energy: -2189.998516168801 Energy of Unrelaxed Cell With Vacancy: -2189.998516168801 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:24:14 -2177.387656 0.692538 FIRE: 1 15:24:14 -2177.446073 0.610666 FIRE: 2 15:24:14 -2177.535153 0.455066 FIRE: 3 15:24:14 -2177.614442 0.244439 FIRE: 4 15:24:14 -2177.652194 0.120381 FIRE: 5 15:24:14 -2177.643090 0.182408 FIRE: 6 15:24:14 -2177.644532 0.175009 FIRE: 7 15:24:14 -2177.647170 0.160618 FIRE: 8 15:24:14 -2177.650559 0.141201 FIRE: 9 15:24:14 -2177.654144 0.117284 FIRE: 10 15:24:14 -2177.657371 0.089050 FIRE: 11 15:24:14 -2177.659800 0.057650 FIRE: 12 15:24:14 -2177.661194 0.027656 FIRE: 13 15:24:14 -2177.661585 0.029198 FIRE: 14 15:24:14 -2177.661612 0.028641 FIRE: 15 15:24:14 -2177.661663 0.027538 FIRE: 16 15:24:14 -2177.661735 0.025913 FIRE: 17 15:24:14 -2177.661822 0.023801 FIRE: 18 15:24:14 -2177.661919 0.021247 FIRE: 19 15:24:14 -2177.662017 0.018527 FIRE: 20 15:24:14 -2177.662110 0.015604 FIRE: 21 15:24:14 -2177.662200 0.012079 FIRE: 22 15:24:14 -2177.662275 0.007929 FIRE: 23 15:24:14 -2177.662322 0.007937 FIRE: 24 15:24:14 -2177.662332 0.009411 FIRE: 25 15:24:14 -2177.662333 0.009336 FIRE: 26 15:24:14 -2177.662334 0.009186 FIRE: 27 15:24:14 -2177.662336 0.008962 FIRE: 28 15:24:14 -2177.662338 0.008668 FIRE: 29 15:24:14 -2177.662341 0.008307 FIRE: 30 15:24:15 -2177.662344 0.007881 FIRE: 31 15:24:15 -2177.662347 0.007397 FIRE: 32 15:24:15 -2177.662351 0.006798 FIRE: 33 15:24:15 -2177.662355 0.006071 FIRE: 34 15:24:15 -2177.662359 0.005202 FIRE: 35 15:24:15 -2177.662363 0.004185 FIRE: 36 15:24:15 -2177.662366 0.003029 FIRE: 37 15:24:15 -2177.662368 0.001919 FIRE: 38 15:24:15 -2177.662369 0.002880 FIRE: 39 15:24:15 -2177.662369 0.003485 FIRE: 40 15:24:15 -2177.662369 0.003438 FIRE: 41 15:24:15 -2177.662369 0.003345 FIRE: 42 15:24:15 -2177.662370 0.003207 FIRE: 43 15:24:15 -2177.662370 0.003025 FIRE: 44 15:24:15 -2177.662370 0.002804 FIRE: 45 15:24:15 -2177.662371 0.002546 FIRE: 46 15:24:15 -2177.662371 0.002255 FIRE: 47 15:24:15 -2177.662372 0.001901 FIRE: 48 15:24:15 -2177.662372 0.001478 FIRE: 49 15:24:15 -2177.662372 0.000987 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575793 Iterations: 324 Function evaluations: 583 Current VFE: 3.575793409940161 Energy of Supercell: -2189.998516168801 Unrelaxed Cell Volume: 3962.499170596969 Current Relaxed Cell Volume: 3961.285412918234 Current Relaxation Volume: 1.2137576787349644 Current Cell: [[1.58226316e+01 0.00000000e+00 0.00000000e+00] [7.93706707e-06 1.58226311e+01 0.00000000e+00] [1.04174269e-05 7.22752773e-07 1.58226315e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:24:30 -2177.662729 0.002140 FIRE: 1 15:24:30 -2177.662729 0.001849 FIRE: 2 15:24:30 -2177.662730 0.001312 FIRE: 3 15:24:30 -2177.662730 0.000613 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575792 Iterations: 143 Function evaluations: 322 Current VFE: 3.575791638978899 Energy of Supercell: -2189.998516168801 Unrelaxed Cell Volume: 3962.499170596969 Current Relaxed Cell Volume: 3961.2822907546242 Current Relaxation Volume: 1.2168798423449516 Current Cell: [[1.58226278e+01 0.00000000e+00 0.00000000e+00] [7.81883069e-06 1.58226268e+01 0.00000000e+00] [1.00520900e-05 7.59912581e-07 1.58226272e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:24:38 -2177.662730 0.000617 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575792 Iterations: 181 Function evaluations: 384 Step Time Energy fmax FIRE: 0 15:24:48 -2177.662730 0.000617 FIRE: 1 15:24:48 -2177.662731 0.000557 FIRE: 2 15:24:48 -2177.662731 0.000443 FIRE: 3 15:24:48 -2177.662731 0.000286 FIRE: 4 15:24:48 -2177.662731 0.000148 FIRE: 5 15:24:48 -2177.662731 0.000087 FIRE: 6 15:24:48 -2177.662731 0.000221 FIRE: 7 15:24:48 -2177.662731 0.000215 FIRE: 8 15:24:48 -2177.662731 0.000204 FIRE: 9 15:24:48 -2177.662731 0.000187 FIRE: 10 15:24:48 -2177.662731 0.000166 FIRE: 11 15:24:48 -2177.662731 0.000140 FIRE: 12 15:24:48 -2177.662731 0.000111 FIRE: 13 15:24:48 -2177.662731 0.000078 FIRE: 14 15:24:48 -2177.662731 0.000040 FIRE: 15 15:24:48 -2177.662731 0.000020 FIRE: 16 15:24:48 -2177.662731 0.000019 FIRE: 17 15:24:48 -2177.662731 0.000018 FIRE: 18 15:24:48 -2177.662731 0.000017 FIRE: 19 15:24:48 -2177.662731 0.000015 FIRE: 20 15:24:48 -2177.662731 0.000013 Optimization terminated successfully. Current function value: 3.575791 Iterations: 227 Function evaluations: 500 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.57579120111086 Vacancy Formation Energy (unrelaxed): 3.850866585242784 Unrelaxed Cell Volume: 3962.499170596969 Relaxed Cell Volume: 3961.2822907546242 Relaxation Volume: 1.2168798423449516 Relaxed Cell Vector: [15.822625631309489, 9.172188102377366e-06, 15.822625892067169, 1.4588441098909795e-06, 9.913112225504147e-07, 15.822626056455386] Unrelaxed Cell Vector: [15.824247300624851, 0.0, 15.824247300624851, 0.0, 0.0, 15.824247300624851] Relaxed Cell: [[1.58226256e+01 0.00000000e+00 0.00000000e+00] [9.17218810e-06 1.58226259e+01 0.00000000e+00] [1.45884411e-06 9.91311223e-07 1.58226261e+01]] Unrelaxed Cell: [[15.8242473 0. 0. ] [ 0. 15.8242473 0. ] [ 0. 0. 15.8242473]] Supercell Size: 6 Unrelaxed Cell: [[18.98909676 0. 0. ] [ 0. 18.98909676 0. ] [ 0. 0. 18.98909676]] Unrelaxed Cell Vector: [18.989096760749824, 0.0, 18.989096760749824, 0.0, 0.0, 18.989096760749824] Unrelaxed Cell Energy: -3784.3174359390737 Energy of Unrelaxed Cell With Vacancy: -3784.3174359390737 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:25:01 -3771.706575 0.692538 FIRE: 1 15:25:01 -3771.764992 0.610665 FIRE: 2 15:25:01 -3771.854073 0.455063 FIRE: 3 15:25:01 -3771.933379 0.244470 FIRE: 4 15:25:01 -3771.971278 0.120429 FIRE: 5 15:25:01 -3771.962657 0.181400 FIRE: 6 15:25:01 -3771.964117 0.173888 FIRE: 7 15:25:01 -3771.966784 0.159927 FIRE: 8 15:25:01 -3771.970203 0.141166 FIRE: 9 15:25:01 -3771.973809 0.117192 FIRE: 10 15:25:01 -3771.977042 0.088885 FIRE: 11 15:25:01 -3771.979461 0.057397 FIRE: 12 15:25:01 -3771.980846 0.029595 FIRE: 13 15:25:01 -3771.981255 0.030874 FIRE: 14 15:25:01 -3771.981285 0.030287 FIRE: 15 15:25:01 -3771.981342 0.029124 FIRE: 16 15:25:01 -3771.981423 0.027411 FIRE: 17 15:25:01 -3771.981521 0.025183 FIRE: 18 15:25:01 -3771.981630 0.022490 FIRE: 19 15:25:01 -3771.981741 0.019392 FIRE: 20 15:25:01 -3771.981847 0.015960 FIRE: 21 15:25:02 -3771.981949 0.011884 FIRE: 22 15:25:02 -3771.982035 0.007201 FIRE: 23 15:25:02 -3771.982090 0.007999 FIRE: 24 15:25:02 -3771.982106 0.009903 FIRE: 25 15:25:02 -3771.982107 0.009824 FIRE: 26 15:25:02 -3771.982108 0.009665 FIRE: 27 15:25:02 -3771.982110 0.009430 FIRE: 28 15:25:02 -3771.982113 0.009120 FIRE: 29 15:25:02 -3771.982117 0.008738 FIRE: 30 15:25:02 -3771.982121 0.008290 FIRE: 31 15:25:02 -3771.982125 0.007780 FIRE: 32 15:25:02 -3771.982130 0.007150 FIRE: 33 15:25:02 -3771.982135 0.006387 FIRE: 34 15:25:02 -3771.982141 0.005476 FIRE: 35 15:25:02 -3771.982147 0.004415 FIRE: 36 15:25:02 -3771.982152 0.003215 FIRE: 37 15:25:02 -3771.982156 0.001917 FIRE: 38 15:25:02 -3771.982160 0.002181 FIRE: 39 15:25:02 -3771.982162 0.002642 FIRE: 40 15:25:02 -3771.982164 0.003057 FIRE: 41 15:25:02 -3771.982166 0.002981 FIRE: 42 15:25:02 -3771.982167 0.002530 FIRE: 43 15:25:02 -3771.982167 0.002392 FIRE: 44 15:25:02 -3771.982168 0.002355 FIRE: 45 15:25:02 -3771.982168 0.002281 FIRE: 46 15:25:02 -3771.982168 0.002172 FIRE: 47 15:25:02 -3771.982169 0.002030 FIRE: 48 15:25:02 -3771.982169 0.001859 FIRE: 49 15:25:02 -3771.982170 0.001661 FIRE: 50 15:25:02 -3771.982170 0.001442 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575067 Iterations: 302 Function evaluations: 568 Current VFE: 3.57506747428215 Energy of Supercell: -3784.3174359390737 Unrelaxed Cell Volume: 6847.198566791568 Current Relaxed Cell Volume: 6845.993156091998 Current Relaxation Volume: 1.2054106995701659 Current Cell: [[ 1.89879825e+01 0.00000000e+00 0.00000000e+00] [-6.17531361e-07 1.89879822e+01 0.00000000e+00] [-5.10170440e-07 6.92592360e-07 1.89879825e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:25:19 -3771.982374 0.001926 FIRE: 1 15:25:19 -3771.982375 0.001638 FIRE: 2 15:25:19 -3771.982376 0.001116 FIRE: 3 15:25:19 -3771.982376 0.000463 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575066 Iterations: 136 Function evaluations: 310 Current VFE: 3.575065516341965 Energy of Supercell: -3784.3174359390737 Unrelaxed Cell Volume: 6847.198566791568 Current Relaxed Cell Volume: 6845.991593545714 Current Relaxation Volume: 1.2069732458539875 Current Cell: [[ 1.89879805e+01 0.00000000e+00 0.00000000e+00] [-6.31327637e-07 1.89879820e+01 0.00000000e+00] [-5.08681094e-07 7.06139387e-07 1.89879804e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:25:28 -3771.982376 0.000464 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575066 Iterations: 91 Function evaluations: 242 Step Time Energy fmax FIRE: 0 15:25:35 -3771.982376 0.000464 FIRE: 1 15:25:35 -3771.982376 0.000435 FIRE: 2 15:25:35 -3771.982377 0.000374 FIRE: 3 15:25:35 -3771.982377 0.000277 FIRE: 4 15:25:35 -3771.982377 0.000142 FIRE: 5 15:25:35 -3771.982377 0.000114 FIRE: 6 15:25:35 -3771.982377 0.000111 FIRE: 7 15:25:35 -3771.982377 0.000104 FIRE: 8 15:25:35 -3771.982377 0.000095 FIRE: 9 15:25:35 -3771.982377 0.000083 FIRE: 10 15:25:35 -3771.982377 0.000069 FIRE: 11 15:25:35 -3771.982377 0.000054 FIRE: 12 15:25:35 -3771.982377 0.000039 FIRE: 13 15:25:35 -3771.982377 0.000032 FIRE: 14 15:25:35 -3771.982377 0.000038 FIRE: 15 15:25:35 -3771.982377 0.000040 FIRE: 16 15:25:35 -3771.982377 0.000033 FIRE: 17 15:25:35 -3771.982377 0.000033 FIRE: 18 15:25:35 -3771.982377 0.000031 FIRE: 19 15:25:35 -3771.982377 0.000029 FIRE: 20 15:25:35 -3771.982377 0.000026 Optimization terminated successfully. Current function value: 3.575065 Iterations: 163 Function evaluations: 391 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.5750650390659757 Vacancy Formation Energy (unrelaxed): 3.850866585246422 Unrelaxed Cell Volume: 6847.198566791568 Relaxed Cell Volume: 6845.991593545714 Relaxation Volume: 1.2069732458539875 Relaxed Cell Vector: [18.98798040860293, -6.491064250349562e-07, 18.987980253845926, -5.104426187645176e-07, 6.989639514434051e-07, 18.987979875140674] Unrelaxed Cell Vector: [18.989096760749824, 0.0, 18.989096760749824, 0.0, 0.0, 18.989096760749824] Relaxed Cell: [[ 1.89879804e+01 0.00000000e+00 0.00000000e+00] [-6.49106425e-07 1.89879803e+01 0.00000000e+00] [-5.10442619e-07 6.98963951e-07 1.89879799e+01]] Unrelaxed Cell: [[18.98909676 0. 0. ] [ 0. 18.98909676 0. ] [ 0. 0. 18.98909676]] Supercell Size: 7 Unrelaxed Cell: [[22.15394622 0. 0. ] [ 0. 22.15394622 0. ] [ 0. 0. 22.15394622]] Unrelaxed Cell Vector: [22.153946220874793, 0.0, 22.153946220874793, 0.0, 0.0, 22.153946220874793] Unrelaxed Cell Energy: -6009.355928370925 Energy of Unrelaxed Cell With Vacancy: -6009.355928370925 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:25:47 -5996.745068 0.692538 FIRE: 1 15:25:47 -5996.803485 0.610665 FIRE: 2 15:25:47 -5996.892565 0.455063 FIRE: 3 15:25:47 -5996.971872 0.244470 FIRE: 4 15:25:47 -5997.009776 0.120430 FIRE: 5 15:25:47 -5997.001195 0.181388 FIRE: 6 15:25:47 -5997.002661 0.173866 FIRE: 7 15:25:47 -5997.005340 0.159932 FIRE: 8 15:25:47 -5997.008773 0.141169 FIRE: 9 15:25:47 -5997.012394 0.117192 FIRE: 10 15:25:47 -5997.015641 0.088881 FIRE: 11 15:25:47 -5997.018071 0.057389 FIRE: 12 15:25:47 -5997.019461 0.029866 FIRE: 13 15:25:47 -5997.019872 0.031183 FIRE: 14 15:25:47 -5997.019902 0.030594 FIRE: 15 15:25:47 -5997.019961 0.029429 FIRE: 16 15:25:47 -5997.020043 0.027711 FIRE: 17 15:25:47 -5997.020143 0.025479 FIRE: 18 15:25:47 -5997.020254 0.022779 FIRE: 19 15:25:47 -5997.020368 0.019672 FIRE: 20 15:25:47 -5997.020478 0.016231 FIRE: 21 15:25:47 -5997.020584 0.012143 FIRE: 22 15:25:47 -5997.020676 0.007445 FIRE: 23 15:25:47 -5997.020738 0.007727 FIRE: 24 15:25:47 -5997.020762 0.009739 FIRE: 25 15:25:47 -5997.020763 0.009662 FIRE: 26 15:25:47 -5997.020764 0.009507 FIRE: 27 15:25:47 -5997.020767 0.009278 FIRE: 28 15:25:48 -5997.020770 0.008975 FIRE: 29 15:25:48 -5997.020774 0.008604 FIRE: 30 15:25:48 -5997.020779 0.008168 FIRE: 31 15:25:48 -5997.020784 0.007672 FIRE: 32 15:25:48 -5997.020790 0.007061 FIRE: 33 15:25:48 -5997.020796 0.006322 FIRE: 34 15:25:48 -5997.020804 0.005444 FIRE: 35 15:25:48 -5997.020811 0.004425 FIRE: 36 15:25:48 -5997.020819 0.003278 FIRE: 37 15:25:48 -5997.020826 0.002041 FIRE: 38 15:25:48 -5997.020833 0.002258 FIRE: 39 15:25:48 -5997.020840 0.002579 FIRE: 40 15:25:48 -5997.020846 0.002622 FIRE: 41 15:25:48 -5997.020852 0.002502 FIRE: 42 15:25:48 -5997.020857 0.002252 FIRE: 43 15:25:48 -5997.020861 0.002054 FIRE: 44 15:25:48 -5997.020861 0.001745 FIRE: 45 15:25:48 -5997.020862 0.001719 FIRE: 46 15:25:48 -5997.020862 0.001667 FIRE: 47 15:25:48 -5997.020862 0.001590 FIRE: 48 15:25:48 -5997.020863 0.001491 FIRE: 49 15:25:48 -5997.020863 0.001398 FIRE: 50 15:25:48 -5997.020864 0.001347 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.574942 Iterations: 316 Function evaluations: 596 Current VFE: 3.57494224553011 Energy of Supercell: -6009.355928370925 Unrelaxed Cell Volume: 10873.097724118094 Current Relaxed Cell Volume: 10871.895467073202 Current Relaxation Volume: 1.2022570448916667 Current Cell: [[ 2.21531298e+01 0.00000000e+00 0.00000000e+00] [-1.84226437e-07 2.21531294e+01 0.00000000e+00] [-8.58999085e-07 2.31707672e-07 2.21531298e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:26:09 -5997.020992 0.001752 FIRE: 1 15:26:09 -5997.020993 0.001519 FIRE: 2 15:26:09 -5997.020994 0.001094 FIRE: 3 15:26:09 -5997.020994 0.000658 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.574940 Iterations: 124 Function evaluations: 294 Current VFE: 3.574939866054592 Energy of Supercell: -6009.355928370925 Unrelaxed Cell Volume: 10873.097724118094 Current Relaxed Cell Volume: 10871.894710664403 Current Relaxation Volume: 1.2030134536908008 Current Cell: [[ 2.21531292e+01 0.00000000e+00 0.00000000e+00] [-1.89647347e-07 2.21531291e+01 0.00000000e+00] [-8.17650682e-07 2.36972389e-07 2.21531292e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:26:19 -5997.020994 0.000658 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.574940 Iterations: 113 Function evaluations: 278 Step Time Energy fmax FIRE: 0 15:26:29 -5997.020994 0.000658 FIRE: 1 15:26:29 -5997.020995 0.000561 FIRE: 2 15:26:29 -5997.020995 0.000427 FIRE: 3 15:26:29 -5997.020995 0.000303 FIRE: 4 15:26:29 -5997.020995 0.000144 FIRE: 5 15:26:29 -5997.020995 0.000205 FIRE: 6 15:26:29 -5997.020995 0.000280 FIRE: 7 15:26:29 -5997.020995 0.000273 FIRE: 8 15:26:29 -5997.020995 0.000258 FIRE: 9 15:26:29 -5997.020995 0.000238 FIRE: 10 15:26:29 -5997.020995 0.000211 FIRE: 11 15:26:29 -5997.020995 0.000179 FIRE: 12 15:26:29 -5997.020995 0.000143 FIRE: 13 15:26:29 -5997.020995 0.000104 FIRE: 14 15:26:29 -5997.020995 0.000059 FIRE: 15 15:26:29 -5997.020995 0.000019 FIRE: 16 15:26:29 -5997.020995 0.000044 FIRE: 17 15:26:29 -5997.020995 0.000044 FIRE: 18 15:26:29 -5997.020995 0.000043 FIRE: 19 15:26:29 -5997.020995 0.000042 FIRE: 20 15:26:30 -5997.020995 0.000040 Optimization terminated successfully. Current function value: 3.574939 Iterations: 171 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.574938915497114 Vacancy Formation Energy (unrelaxed): 3.850866585260519 Unrelaxed Cell Volume: 10873.097724118094 Relaxed Cell Volume: 10871.894710664403 Relaxation Volume: 1.2030134536908008 Relaxed Cell Vector: [22.153128060946994, -1.871528091517037e-07, 22.15312750684116, -8.252009828437163e-07, 2.4293194523462895e-07, 22.153127974575483] Unrelaxed Cell Vector: [22.153946220874793, 0.0, 22.153946220874793, 0.0, 0.0, 22.153946220874793] Relaxed Cell: [[ 2.21531281e+01 0.00000000e+00 0.00000000e+00] [-1.87152809e-07 2.21531275e+01 0.00000000e+00] [-8.25200983e-07 2.42931945e-07 2.21531280e+01]] Unrelaxed Cell: [[22.15394622 0. 0. ] [ 0. 22.15394622 0. ] [ 0. 0. 22.15394622]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.850866585242784, 3.850866585246422, 3.850866585260519] Formation Energy By Size: [3.57579120111086, 3.5750650390659757, 3.574938915497114] Relaxation Volume By Size: [1.2168798423449516, 1.2069732458539875, 1.2030134536908008] [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: [3.85086659 3.85086659] Fitting Results: (array([ 3.85086659e+00, -1.07947134e-09]), 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: [3.5757912 3.57506504] Fitting Results: (array([3.57406756, 0.21545467]), 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: [1.21687984 1.20697325] Fitting Results: (array([1.19336528, 2.93931984]), 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: [3.85086659 3.85086659] Fitting Results: (array([ 3.85086659e+00, -8.22372024e-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: [3.57506504 3.57493892] Fitting Results: (array([3.57472441, 0.07357672]), 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: [1.20697325 1.20301345] Fitting Results: (array([1.19627869, 2.31002427]), 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: [3.85086659 3.85086659 3.85086659] Fitting Results: (array([ 3.85086659e+00, -3.15328559e-09]), array([4.24324786e-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: [3.5757912 3.57506504 3.57493892] Fitting Results: (array([3.57436202, 0.17427261]), array([1.6734263e-08]), 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: [1.21687984 1.20697325 1.20301345] Fitting Results: (array([1.19467136, 2.75665799]), array([3.29219912e-07]), 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: [3.85086659 3.85086659 3.85086659] Fitting Results: (array([ 3.85086659e+00, -4.65408240e-08, 1.84961678e-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: [3.5757912 3.57506504 3.57493892] Fitting Results: (array([ 3.57541303, -0.687354 , 3.67312621]), 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: [1.21687984 1.20697325 1.20301345] Fitting Results: (array([ 1.19933307, -1.06506194, 16.29204508]), 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: [3.85086659 3.85086659 3.85086659] Fitting Results: (array([ 3.85086659e+00, -2.57030198e-08, 4.33597596e-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: [3.5757912 3.57506504 3.57493892] Fitting Results: (array([ 3.57522407, -0.27353918, 8.6107496 ]), 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: [1.21687984 1.20697325 1.20301345] Fitting Results: (array([ 1.19849495, 0.77040175, 38.19273082]), 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: [3.85086659 3.85086659 3.85086659] Fitting Results: (array([ 3.85086659e+00, -1.88254901e-08, 1.40510400e-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: [3.5757912 3.57506504 3.57493892] Fitting Results: (array([ 3.57510104, -0.13695935, 27.90374944]), 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: [1.21687984 1.20697325 1.20301345] Fitting Results: (array([ 1.19794922, 1.37619764, 123.76627361]), 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: [[3.8508665852514206, 3.8508665852844945], [3.8508665852662487], [3.850866585319171], [3.850866585309656], [3.8508665853034625]] Formation Energy Fits By Size: [[3.5740675637295967, 3.574724406120152], [3.5743620245783343], [3.5754130312070256], [3.5752240746653627], [3.5751010359312527]] Relaxation Volume Fits By Size: [[1.193365283641125, 1.1962786890667982], [1.194671356219102], [1.199333065722746], [1.1984949544473291], [1.1979492197007855]] [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" 3.8508665852844945 "source-unit" "eV" "source-std-uncert-value" 9.505574786957679e-07 } "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" [ "bcc" ] } "host-a" { "source-value" 3.1648494601249704 "source-unit" "angstrom" } "host-b" { "source-value" 3.1648494601249704 "source-unit" "angstrom" } "host-c" { "source-value" 3.1648494601249704 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.759994064675269 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.1648494601249704 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1648494601249704 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1648494601249704 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } { "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" 3.574724406120152 "source-unit" "eV" "source-std-uncert-value" 0.0006886257429338644 } "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" [ "bcc" ] } "host-a" { "source-value" 3.1648494601249704 "source-unit" "angstrom" } "host-b" { "source-value" 3.1648494601249704 "source-unit" "angstrom" } "host-c" { "source-value" 3.1648494601249704 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.759994064675269 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.1648494601249704 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1648494601249704 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1648494601249704 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.1962786890667982 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0036016153714579463 } "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" [ "bcc" ] } "host-a" { "source-value" 3.1648494601249704 "source-unit" "angstrom" } "host-b" { "source-value" 3.1648494601249704 "source-unit" "angstrom" } "host-c" { "source-value" 3.1648494601249704 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } } ]