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_MasonNguyenManhBecquart_2017_W__MO_268730733493_000 [3.165197603404522] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.82598802 0. 0. ] [ 0. 15.82598802 0. ] [ 0. 0. 15.82598802]] Unrelaxed Cell Vector: [15.82598801702261, 0.0, 15.82598801702261, 0.0, 0.0, 15.82598801702261] Unrelaxed Cell Energy: -2225.000522429134 Energy of Unrelaxed Cell With Vacancy: -2225.000522429134 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:07 -2212.265047* 0.3909 FIRE: 1 18:33:07 -2212.286099* 0.3450 FIRE: 2 18:33:07 -2212.317502* 0.2617 FIRE: 3 18:33:07 -2212.344953* 0.1547 FIRE: 4 18:33:07 -2212.359031* 0.0465 FIRE: 5 18:33:07 -2212.359137* 0.0684 FIRE: 6 18:33:07 -2212.359582* 0.0670 FIRE: 7 18:33:07 -2212.360394* 0.0641 FIRE: 8 18:33:07 -2212.361432* 0.0597 FIRE: 9 18:33:07 -2212.362521* 0.0538 FIRE: 10 18:33:07 -2212.363492* 0.0461 FIRE: 11 18:33:07 -2212.364215* 0.0365 FIRE: 12 18:33:07 -2212.364630* 0.0248 FIRE: 13 18:33:07 -2212.364759* 0.0177 FIRE: 14 18:33:07 -2212.364768* 0.0173 FIRE: 15 18:33:07 -2212.364787* 0.0166 FIRE: 16 18:33:07 -2212.364813* 0.0155 FIRE: 17 18:33:07 -2212.364844* 0.0141 FIRE: 18 18:33:07 -2212.364879* 0.0124 FIRE: 19 18:33:07 -2212.364913* 0.0104 FIRE: 20 18:33:07 -2212.364946* 0.0091 FIRE: 21 18:33:07 -2212.364976* 0.0085 FIRE: 22 18:33:07 -2212.365000* 0.0076 FIRE: 23 18:33:07 -2212.365015* 0.0063 FIRE: 24 18:33:07 -2212.365017* 0.0045 FIRE: 25 18:33:07 -2212.365017* 0.0045 FIRE: 26 18:33:07 -2212.365018* 0.0044 FIRE: 27 18:33:07 -2212.365019* 0.0043 FIRE: 28 18:33:07 -2212.365020* 0.0042 FIRE: 29 18:33:07 -2212.365021* 0.0040 FIRE: 30 18:33:07 -2212.365023* 0.0039 FIRE: 31 18:33:07 -2212.365024* 0.0037 FIRE: 32 18:33:07 -2212.365026* 0.0034 FIRE: 33 18:33:07 -2212.365028* 0.0031 FIRE: 34 18:33:07 -2212.365030* 0.0027 FIRE: 35 18:33:07 -2212.365032* 0.0023 FIRE: 36 18:33:07 -2212.365033* 0.0018 FIRE: 37 18:33:07 -2212.365034* 0.0015 FIRE: 38 18:33:07 -2212.365035* 0.0015 FIRE: 39 18:33:07 -2212.365035* 0.0014 FIRE: 40 18:33:07 -2212.365035* 0.0014 FIRE: 41 18:33:07 -2212.365035* 0.0014 FIRE: 42 18:33:07 -2212.365035* 0.0014 FIRE: 43 18:33:07 -2212.365035* 0.0013 FIRE: 44 18:33:07 -2212.365035* 0.0012 FIRE: 45 18:33:07 -2212.365035* 0.0012 FIRE: 46 18:33:07 -2212.365036* 0.0011 FIRE: 47 18:33:07 -2212.365036* 0.0010 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.727195 Iterations: 376 Function evaluations: 681 Current VFE: 3.727195122395642 Energy of Supercell: -2225.000522429134 Unrelaxed Cell Volume: 3963.806976131443 Current Relaxed Cell Volume: 3958.0798073965475 Current Relaxation Volume: 5.727168734895713 Current Cell: [[1.58183620e+01 0.00000000e+00 0.00000000e+00] [3.37378416e-05 1.58183625e+01 0.00000000e+00] [3.53912048e-05 3.09910158e-05 1.58183620e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:13 -2212.373325* 0.0077 FIRE: 1 18:33:13 -2212.373343* 0.0060 FIRE: 2 18:33:13 -2212.373363* 0.0036 FIRE: 3 18:33:13 -2212.373371* 0.0022 FIRE: 4 18:33:13 -2212.373371* 0.0021 FIRE: 5 18:33:13 -2212.373372* 0.0020 FIRE: 6 18:33:13 -2212.373373* 0.0018 FIRE: 7 18:33:13 -2212.373374* 0.0015 FIRE: 8 18:33:13 -2212.373374* 0.0012 FIRE: 9 18:33:13 -2212.373375* 0.0008 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.727145 Iterations: 398 Function evaluations: 704 Current VFE: 3.7271453556763845 Energy of Supercell: -2225.000522429134 Unrelaxed Cell Volume: 3963.806976131443 Current Relaxed Cell Volume: 3958.045870603488 Current Relaxation Volume: 5.761105527955351 Current Cell: [[ 1.58183172e+01 0.00000000e+00 0.00000000e+00] [-1.13554861e-05 1.58183160e+01 0.00000000e+00] [ 8.98777978e-06 1.80238180e-05 1.58183177e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:17 -2212.373375* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.727145 Iterations: 261 Function evaluations: 497 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:20 -2212.373375* 0.0008 FIRE: 1 18:33:20 -2212.373375* 0.0008 FIRE: 2 18:33:20 -2212.373375* 0.0006 FIRE: 3 18:33:20 -2212.373376* 0.0004 FIRE: 4 18:33:20 -2212.373376* 0.0002 FIRE: 5 18:33:20 -2212.373376* 0.0002 FIRE: 6 18:33:20 -2212.373376* 0.0002 FIRE: 7 18:33:20 -2212.373376* 0.0002 FIRE: 8 18:33:20 -2212.373376* 0.0001 FIRE: 9 18:33:20 -2212.373376* 0.0001 FIRE: 10 18:33:20 -2212.373376* 0.0001 FIRE: 11 18:33:20 -2212.373376* 0.0001 FIRE: 12 18:33:20 -2212.373376* 0.0001 FIRE: 13 18:33:20 -2212.373376* 0.0001 FIRE: 14 18:33:20 -2212.373376* 0.0001 FIRE: 15 18:33:20 -2212.373376* 0.0001 FIRE: 16 18:33:20 -2212.373376* 0.0001 FIRE: 17 18:33:20 -2212.373376* 0.0001 FIRE: 18 18:33:20 -2212.373376* 0.0001 FIRE: 19 18:33:20 -2212.373376* 0.0001 FIRE: 20 18:33:20 -2212.373376* 0.0000 Optimization terminated successfully. Current function value: 3.727145 Iterations: 324 Function evaluations: 639 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.7271446280369673 Vacancy Formation Energy (unrelaxed): 3.8354734930908307 Unrelaxed Cell Volume: 3963.806976131443 Relaxed Cell Volume: 3958.045870603488 Relaxation Volume: 5.761105527955351 Relaxed Cell Vector: [15.81831189338051, -1.3490482279186858e-06, 15.818312272069562, 1.0205282728592076e-05, -1.475901174455401e-07, 15.818312321267744] Unrelaxed Cell Vector: [15.82598801702261, 0.0, 15.82598801702261, 0.0, 0.0, 15.82598801702261] Relaxed Cell: [[ 1.58183119e+01 0.00000000e+00 0.00000000e+00] [-1.34904823e-06 1.58183123e+01 0.00000000e+00] [ 1.02052827e-05 -1.47590117e-07 1.58183123e+01]] Unrelaxed Cell: [[15.82598802 0. 0. ] [ 0. 15.82598802 0. ] [ 0. 0. 15.82598802]] Supercell Size: 6 Unrelaxed Cell: [[18.99118562 0. 0. ] [ 0. 18.99118562 0. ] [ 0. 0. 18.99118562]] Unrelaxed Cell Vector: [18.99118562042713, 0.0, 18.99118562042713, 0.0, 0.0, 18.99118562042713] Unrelaxed Cell Energy: -3844.800902757372 Energy of Unrelaxed Cell With Vacancy: -3844.800902757372 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:25 -3832.065427* 0.3909 FIRE: 1 18:33:25 -3832.086480* 0.3450 FIRE: 2 18:33:25 -3832.117897* 0.2617 FIRE: 3 18:33:25 -3832.145448* 0.1547 FIRE: 4 18:33:25 -3832.159892* 0.0462 FIRE: 5 18:33:25 -3832.160801* 0.0675 FIRE: 6 18:33:25 -3832.161278* 0.0660 FIRE: 7 18:33:25 -3832.162145* 0.0631 FIRE: 8 18:33:25 -3832.163251* 0.0586 FIRE: 9 18:33:25 -3832.164412* 0.0525 FIRE: 10 18:33:25 -3832.165446* 0.0447 FIRE: 11 18:33:25 -3832.166222* 0.0349 FIRE: 12 18:33:25 -3832.166686* 0.0232 FIRE: 13 18:33:25 -3832.166883* 0.0202 FIRE: 14 18:33:25 -3832.166897* 0.0198 FIRE: 15 18:33:25 -3832.166924* 0.0190 FIRE: 16 18:33:25 -3832.166961* 0.0178 FIRE: 17 18:33:25 -3832.167008* 0.0163 FIRE: 18 18:33:25 -3832.167060* 0.0145 FIRE: 19 18:33:25 -3832.167114* 0.0123 FIRE: 20 18:33:25 -3832.167168* 0.0100 FIRE: 21 18:33:25 -3832.167222* 0.0091 FIRE: 22 18:33:25 -3832.167274* 0.0081 FIRE: 23 18:33:25 -3832.167318* 0.0068 FIRE: 24 18:33:25 -3832.167350* 0.0051 FIRE: 25 18:33:25 -3832.167373* 0.0056 FIRE: 26 18:33:25 -3832.167389* 0.0077 FIRE: 27 18:33:25 -3832.167405* 0.0085 FIRE: 28 18:33:25 -3832.167425* 0.0079 FIRE: 29 18:33:25 -3832.167444* 0.0066 FIRE: 30 18:33:25 -3832.167452* 0.0078 FIRE: 31 18:33:25 -3832.167453* 0.0076 FIRE: 32 18:33:25 -3832.167456* 0.0073 FIRE: 33 18:33:25 -3832.167459* 0.0068 FIRE: 34 18:33:25 -3832.167464* 0.0062 FIRE: 35 18:33:25 -3832.167468* 0.0054 FIRE: 36 18:33:25 -3832.167473* 0.0046 FIRE: 37 18:33:25 -3832.167477* 0.0036 FIRE: 38 18:33:25 -3832.167481* 0.0025 FIRE: 39 18:33:25 -3832.167484* 0.0014 FIRE: 40 18:33:25 -3832.167485* 0.0014 FIRE: 41 18:33:25 -3832.167486* 0.0013 FIRE: 42 18:33:25 -3832.167486* 0.0012 FIRE: 43 18:33:25 -3832.167486* 0.0012 FIRE: 44 18:33:25 -3832.167486* 0.0012 FIRE: 45 18:33:25 -3832.167486* 0.0011 FIRE: 46 18:33:25 -3832.167486* 0.0011 FIRE: 47 18:33:25 -3832.167487* 0.0010 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.728635 Iterations: 374 Function evaluations: 677 Current VFE: 3.728635349877095 Energy of Supercell: -3844.800902757372 Unrelaxed Cell Volume: 6849.458454755139 Current Relaxed Cell Volume: 6843.703159501517 Current Relaxation Volume: 5.755295253622535 Current Cell: [[1.89858649e+01 0.00000000e+00 0.00000000e+00] [1.21234365e-05 1.89858651e+01 0.00000000e+00] [2.25229593e-05 2.34526318e-05 1.89858650e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:30 -3832.172265* 0.0060 FIRE: 1 18:33:30 -3832.172272* 0.0048 FIRE: 2 18:33:30 -3832.172281* 0.0027 FIRE: 3 18:33:30 -3832.172285* 0.0017 FIRE: 4 18:33:30 -3832.172284* 0.0021 FIRE: 5 18:33:30 -3832.172284* 0.0019 FIRE: 6 18:33:30 -3832.172285* 0.0017 FIRE: 7 18:33:30 -3832.172286* 0.0013 FIRE: 8 18:33:30 -3832.172287* 0.0008 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.728614 Iterations: 158 Function evaluations: 349 Current VFE: 3.728613825927823 Energy of Supercell: -3844.800902757372 Unrelaxed Cell Volume: 6849.458454755139 Current Relaxed Cell Volume: 6843.676334728831 Current Relaxation Volume: 5.782120026308803 Current Cell: [[1.89858403e+01 0.00000000e+00 0.00000000e+00] [1.23591408e-05 1.89858404e+01 0.00000000e+00] [2.29339069e-05 2.31682412e-05 1.89858399e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:32 -3832.172287* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.728614 Iterations: 290 Function evaluations: 533 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:36 -3832.172287* 0.0008 FIRE: 1 18:33:36 -3832.172287* 0.0006 FIRE: 2 18:33:36 -3832.172287* 0.0002 FIRE: 3 18:33:36 -3832.172288* 0.0002 FIRE: 4 18:33:36 -3832.172288* 0.0002 FIRE: 5 18:33:36 -3832.172288* 0.0002 FIRE: 6 18:33:36 -3832.172288* 0.0001 FIRE: 7 18:33:36 -3832.172288* 0.0001 FIRE: 8 18:33:36 -3832.172288* 0.0001 FIRE: 9 18:33:36 -3832.172288* 0.0001 FIRE: 10 18:33:36 -3832.172288* 0.0001 FIRE: 11 18:33:36 -3832.172288* 0.0001 FIRE: 12 18:33:36 -3832.172288* 0.0001 FIRE: 13 18:33:36 -3832.172288* 0.0001 FIRE: 14 18:33:36 -3832.172288* 0.0001 FIRE: 15 18:33:36 -3832.172288* 0.0000 FIRE: 16 18:33:36 -3832.172288* 0.0000 FIRE: 17 18:33:36 -3832.172288* 0.0000 FIRE: 18 18:33:36 -3832.172288* 0.0000 FIRE: 19 18:33:36 -3832.172288* 0.0000 FIRE: 20 18:33:36 -3832.172288* 0.0000 Optimization terminated successfully. Current function value: 3.728613 Iterations: 309 Function evaluations: 610 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.728612985817108 Vacancy Formation Energy (unrelaxed): 3.8354734930931045 Unrelaxed Cell Volume: 6849.458454755139 Relaxed Cell Volume: 6843.676334728831 Relaxation Volume: 5.782120026308803 Relaxed Cell Vector: [18.985841373007197, -1.26622199836471e-07, 18.985841592424308, 3.6560350718989606e-07, -2.398720237346596e-07, 18.98584195646374] Unrelaxed Cell Vector: [18.99118562042713, 0.0, 18.99118562042713, 0.0, 0.0, 18.99118562042713] Relaxed Cell: [[ 1.89858414e+01 0.00000000e+00 0.00000000e+00] [-1.26622200e-07 1.89858416e+01 0.00000000e+00] [ 3.65603507e-07 -2.39872024e-07 1.89858420e+01]] Unrelaxed Cell: [[18.99118562 0. 0. ] [ 0. 18.99118562 0. ] [ 0. 0. 18.99118562]] Supercell Size: 7 Unrelaxed Cell: [[22.15638322 0. 0. ] [ 0. 22.15638322 0. ] [ 0. 0. 22.15638322]] Unrelaxed Cell Vector: [22.156383223831654, 0.0, 22.156383223831654, 0.0, 0.0, 22.156383223831654] Unrelaxed Cell Energy: -6105.401433545242 Energy of Unrelaxed Cell With Vacancy: -6105.401433545242 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:40 -6092.665958* 0.3909 FIRE: 1 18:33:40 -6092.687010* 0.3450 FIRE: 2 18:33:40 -6092.718428* 0.2617 FIRE: 3 18:33:40 -6092.745984* 0.1547 FIRE: 4 18:33:40 -6092.760461* 0.0462 FIRE: 5 18:33:40 -6092.761519* 0.0674 FIRE: 6 18:33:40 -6092.762014* 0.0659 FIRE: 7 18:33:40 -6092.762919* 0.0630 FIRE: 8 18:33:40 -6092.764080* 0.0585 FIRE: 9 18:33:40 -6092.765307* 0.0525 FIRE: 10 18:33:40 -6092.766418* 0.0446 FIRE: 11 18:33:40 -6092.767275* 0.0349 FIRE: 12 18:33:40 -6092.767818* 0.0232 FIRE: 13 18:33:40 -6092.768093* 0.0208 FIRE: 14 18:33:40 -6092.768133* 0.0270 FIRE: 15 18:33:40 -6092.768156* 0.0264 FIRE: 16 18:33:40 -6092.768199* 0.0253 FIRE: 17 18:33:40 -6092.768259* 0.0236 FIRE: 18 18:33:40 -6092.768333* 0.0214 FIRE: 19 18:33:40 -6092.768414* 0.0187 FIRE: 20 18:33:40 -6092.768497* 0.0157 FIRE: 21 18:33:40 -6092.768577* 0.0124 FIRE: 22 18:33:40 -6092.768656* 0.0088 FIRE: 23 18:33:40 -6092.768726* 0.0069 FIRE: 24 18:33:40 -6092.768782* 0.0060 FIRE: 25 18:33:40 -6092.768820* 0.0049 FIRE: 26 18:33:40 -6092.768844* 0.0078 FIRE: 27 18:33:40 -6092.768863* 0.0098 FIRE: 28 18:33:40 -6092.768887* 0.0102 FIRE: 29 18:33:40 -6092.768919* 0.0091 FIRE: 30 18:33:40 -6092.768956* 0.0096 FIRE: 31 18:33:40 -6092.768986* 0.0083 FIRE: 32 18:33:40 -6092.768998* 0.0067 FIRE: 33 18:33:40 -6092.769002* 0.0064 FIRE: 34 18:33:40 -6092.769007* 0.0059 FIRE: 35 18:33:40 -6092.769014* 0.0051 FIRE: 36 18:33:40 -6092.769022* 0.0042 FIRE: 37 18:33:40 -6092.769029* 0.0031 FIRE: 38 18:33:40 -6092.769033* 0.0019 FIRE: 39 18:33:40 -6092.769036* 0.0012 FIRE: 40 18:33:40 -6092.769037* 0.0015 FIRE: 41 18:33:40 -6092.769037* 0.0015 FIRE: 42 18:33:40 -6092.769037* 0.0014 FIRE: 43 18:33:40 -6092.769037* 0.0014 FIRE: 44 18:33:40 -6092.769038* 0.0013 FIRE: 45 18:33:40 -6092.769038* 0.0012 FIRE: 46 18:33:40 -6092.769038* 0.0010 FIRE: 47 18:33:40 -6092.769039* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.729394 Iterations: 374 Function evaluations: 679 Current VFE: 3.729393515503034 Energy of Supercell: -6105.401433545242 Unrelaxed Cell Volume: 10876.68634250469 Current Relaxed Cell Volume: 10870.92126229302 Current Relaxation Volume: 5.765080211669556 Current Cell: [[2.21524682e+01 0.00000000e+00 0.00000000e+00] [3.52029177e-05 2.21524681e+01 0.00000000e+00] [7.63971261e-06 3.40781629e-05 2.21524676e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:46 -6092.772038* 0.0038 FIRE: 1 18:33:46 -6092.772043* 0.0029 FIRE: 2 18:33:46 -6092.772048* 0.0016 FIRE: 3 18:33:46 -6092.772050* 0.0012 FIRE: 4 18:33:46 -6092.772050* 0.0011 FIRE: 5 18:33:46 -6092.772051* 0.0011 FIRE: 6 18:33:46 -6092.772051* 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.729380 Iterations: 289 Function evaluations: 540 Current VFE: 3.7293804116170577 Energy of Supercell: -6105.401433545242 Unrelaxed Cell Volume: 10876.68634250469 Current Relaxed Cell Volume: 10870.903699713415 Current Relaxation Volume: 5.782642791275066 Current Cell: [[2.21524558e+01 0.00000000e+00 0.00000000e+00] [1.22943198e-06 2.21524561e+01 0.00000000e+00] [1.29275922e-05 6.44887741e-07 2.21524561e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:51 -6092.772051* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.729380 Iterations: 162 Function evaluations: 344 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:56 -6092.772051* 0.0009 FIRE: 1 18:33:56 -6092.772051* 0.0008 FIRE: 2 18:33:56 -6092.772052* 0.0006 FIRE: 3 18:33:56 -6092.772053* 0.0003 FIRE: 4 18:33:56 -6092.772053* 0.0004 FIRE: 5 18:33:56 -6092.772054* 0.0004 FIRE: 6 18:33:56 -6092.772054* 0.0003 FIRE: 7 18:33:56 -6092.772054* 0.0003 FIRE: 8 18:33:56 -6092.772054* 0.0003 FIRE: 9 18:33:56 -6092.772054* 0.0003 FIRE: 10 18:33:56 -6092.772054* 0.0003 FIRE: 11 18:33:56 -6092.772054* 0.0003 FIRE: 12 18:33:56 -6092.772054* 0.0002 FIRE: 13 18:33:56 -6092.772054* 0.0002 FIRE: 14 18:33:56 -6092.772054* 0.0001 FIRE: 15 18:33:56 -6092.772054* 0.0001 FIRE: 16 18:33:56 -6092.772054* 0.0001 FIRE: 17 18:33:56 -6092.772054* 0.0001 FIRE: 18 18:33:56 -6092.772054* 0.0001 FIRE: 19 18:33:56 -6092.772054* 0.0001 FIRE: 20 18:33:56 -6092.772054* 0.0001 Optimization terminated successfully. Current function value: 3.729377 Iterations: 212 Function evaluations: 480 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.7293772678522146 Vacancy Formation Energy (unrelaxed): 3.8354734930935592 Unrelaxed Cell Volume: 10876.68634250469 Relaxed Cell Volume: 10870.903699713415 Relaxation Volume: 5.782642791275066 Relaxed Cell Vector: [22.152454962775174, 2.0725509460710017e-06, 22.152454383673494, 2.0690152412101864e-07, 5.507606776938078e-07, 22.152455168406306] Unrelaxed Cell Vector: [22.156383223831654, 0.0, 22.156383223831654, 0.0, 0.0, 22.156383223831654] Relaxed Cell: [[2.21524550e+01 0.00000000e+00 0.00000000e+00] [2.07255095e-06 2.21524544e+01 0.00000000e+00] [2.06901524e-07 5.50760678e-07 2.21524552e+01]] Unrelaxed Cell: [[22.15638322 0. 0. ] [ 0. 22.15638322 0. ] [ 0. 0. 22.15638322]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.8354734930908307, 3.8354734930931045, 3.8354734930935592] Formation Energy By Size: [3.7271446280369673, 3.728612985817108, 3.7293772678522146] Relaxation Volume By Size: [5.761105527955351, 5.782120026308803, 5.782642791275066] [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: [3.83547349 3.83547349] Fitting Results: (array([ 3.83547349e+00, -6.74739472e-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: [3.72714463 3.72861299] Fitting Results: (array([ 3.73062996, -0.43566659]), 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: [5.76110553 5.78212003] Fitting Results: (array([ 5.8109861 , -6.23507094]), 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: [3.83547349 3.83547349] Fitting Results: (array([ 3.83547349e+00, -2.65624040e-10]), 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: [3.72861299 3.72937727] Fitting Results: (array([ 3.73067715, -0.44585927]), 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: [5.78212003 5.78264279] Fitting Results: (array([ 5.7835319 , -0.30496544]), 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: [3.83547349 3.83547349 3.83547349] Fitting Results: (array([ 3.83547349e+00, -5.55543655e-10]), array([1.39043417e-25]), 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: [3.72714463 3.72861299 3.72937727] Fitting Results: (array([ 3.73065112, -0.43862516]), array([8.63680784e-11]), 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: [5.76110553 5.78212003 5.78264279] Fitting Results: (array([ 5.79867845, -4.51377484]), array([2.92348979e-05]), 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: [3.83547349 3.83547349 3.83547349] Fitting Results: (array([ 3.83547349e+00, 1.92810994e-09, -1.05878498e-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: [3.72714463 3.72861299 3.72937727] Fitting Results: (array([ 3.73072662, -0.50052542, 0.26388165]), 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: [5.76110553 5.78212003 5.78264279] Fitting Results: (array([ 5.75474928, 31.49983053, -153.52649926]), 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: [3.83547349 3.83547349 3.83547349] Fitting Results: (array([ 3.83547349e+00, 7.35281561e-10, -2.48206346e-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: [3.72714463 3.72861299 3.72937727] Fitting Results: (array([ 3.73071305, -0.47079648, 0.61860624]), 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: [5.76110553 5.78212003 5.78264279] Fitting Results: (array([ 5.76264714, 14.20351727, -359.9054772 ]), 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: [3.83547349 3.83547349 3.83547349] Fitting Results: (array([ 3.83547349e+00, 3.41587859e-10, -8.04330402e-08]), 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: [3.72714463 3.72861299 3.72937727] Fitting Results: (array([ 3.73070421, -0.46098443, 2.00463771]), 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: [5.76110553 5.78212003 5.78264279] Fitting Results: (array([ 5.76778982, 8.49485876, -1166.29941896]), 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: [[3.8354734930962278, 3.8354734930943333], [3.835473493095378], [3.8354734930923473], [3.835473493092893], [3.835473493093249]] Formation Energy Fits By Size: [[3.7306299607898294, 3.730677149108774], [3.7306511151986297], [3.7307266207334746], [3.730713045876427], [3.730704206631107]] Relaxation Volume Fits By Size: [[5.810986095475635, 5.783531903343671], [5.798678447807347], [5.754749282560157], [5.762647142494274], [5.767789820699196]] [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" 3.8354734930943333 "source-unit" "eV" "source-std-uncert-value" 3.1437648431171416e-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" [ "bcc" ] } "host-a" { "source-value" 3.165197603404522 "source-unit" "angstrom" } "host-b" { "source-value" 3.165197603404522 "source-unit" "angstrom" } "host-c" { "source-value" 3.165197603404522 "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" 8.900002089716597 "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" 3.165197603404522 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.165197603404522 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.165197603404522 "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" 3.730677149108774 "source-unit" "eV" "source-std-uncert-value" 4.9571412204283914e-05 } "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" 3.165197603404522 "source-unit" "angstrom" } "host-b" { "source-value" 3.165197603404522 "source-unit" "angstrom" } "host-c" { "source-value" 3.165197603404522 "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" 8.900002089716597 "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" 3.165197603404522 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.165197603404522 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.165197603404522 "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" 5.783531903343671 "source-unit" "angstrom^3" "source-std-uncert-value" 0.02883441943096712 } "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" 3.165197603404522 "source-unit" "angstrom" } "host-b" { "source-value" 3.165197603404522 "source-unit" "angstrom" } "host-c" { "source-value" 3.165197603404522 "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" ] } } ]