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 Sim_LAMMPS_MEAM_Lenosky_2017_W__SM_631352869360_000 [3.190829627215862] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.95414814 0. 0. ] [ 0. 15.95414814 0. ] [ 0. 0. 15.95414814]] Unrelaxed Cell Vector: [15.95414813607931, 0.0, 15.95414813607931, 0.0, 0.0, 15.95414813607931] Unrelaxed Cell Energy: -2211.8271980424006 Energy of Unrelaxed Cell With Vacancy: -2211.8271980424006 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:41 -2199.703667* 0.3501 FIRE: 1 18:32:41 -2199.719103* 0.3001 FIRE: 2 18:32:41 -2199.742228* 0.2079 FIRE: 3 18:32:41 -2199.762097* 0.0982 FIRE: 4 18:32:41 -2199.771323* 0.0418 FIRE: 5 18:32:41 -2199.769346* 0.1068 FIRE: 6 18:32:41 -2199.769838* 0.1027 FIRE: 7 18:32:41 -2199.770745* 0.0946 FIRE: 8 18:32:41 -2199.771925* 0.0829 FIRE: 9 18:32:41 -2199.773195* 0.0681 FIRE: 10 18:32:41 -2199.774362* 0.0506 FIRE: 11 18:32:41 -2199.775255* 0.0313 FIRE: 12 18:32:42 -2199.775756* 0.0111 FIRE: 13 18:32:42 -2199.775828* 0.0106 FIRE: 14 18:32:42 -2199.775833* 0.0105 FIRE: 15 18:32:42 -2199.775843* 0.0102 FIRE: 16 18:32:42 -2199.775856* 0.0098 FIRE: 17 18:32:42 -2199.775873* 0.0093 FIRE: 18 18:32:42 -2199.775893* 0.0087 FIRE: 19 18:32:43 -2199.775914* 0.0079 FIRE: 20 18:32:43 -2199.775935* 0.0071 FIRE: 21 18:32:43 -2199.775957* 0.0060 FIRE: 22 18:32:43 -2199.775979* 0.0048 FIRE: 23 18:32:43 -2199.775998* 0.0033 FIRE: 24 18:32:43 -2199.776011* 0.0019 FIRE: 25 18:32:43 -2199.776015* 0.0025 FIRE: 26 18:32:43 -2199.776016* 0.0025 FIRE: 27 18:32:43 -2199.776016* 0.0024 FIRE: 28 18:32:43 -2199.776016* 0.0024 FIRE: 29 18:32:43 -2199.776017* 0.0023 FIRE: 30 18:32:43 -2199.776017* 0.0022 FIRE: 31 18:32:43 -2199.776018* 0.0021 FIRE: 32 18:32:43 -2199.776018* 0.0019 FIRE: 33 18:32:43 -2199.776019* 0.0018 FIRE: 34 18:32:44 -2199.776020* 0.0015 FIRE: 35 18:32:44 -2199.776021* 0.0013 FIRE: 36 18:32:44 -2199.776022* 0.0010 FIRE: 37 18:32:44 -2199.776023* 0.0007 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.196369 Iterations: 262 Function evaluations: 510 Current VFE: 3.1963685371065367 Energy of Supercell: -2211.8271980424006 Unrelaxed Cell Volume: 4060.88658699465 Current Relaxed Cell Volume: 4055.241732316394 Current Relaxation Volume: 5.644854678255797 Current Cell: [[ 1.59467530e+01 0.00000000e+00 0.00000000e+00] [-4.16021816e-06 1.59467519e+01 0.00000000e+00] [ 8.36572018e-05 2.54762182e-05 1.59467521e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:24 -2199.783521* 0.0080 FIRE: 1 18:33:24 -2199.783527* 0.0068 FIRE: 2 18:33:24 -2199.783535* 0.0047 FIRE: 3 18:33:24 -2199.783543* 0.0019 FIRE: 4 18:33:24 -2199.783547* 0.0011 FIRE: 5 18:33:24 -2199.783546* 0.0029 FIRE: 6 18:33:24 -2199.783546* 0.0028 FIRE: 7 18:33:24 -2199.783547* 0.0025 FIRE: 8 18:33:24 -2199.783547* 0.0022 FIRE: 9 18:33:24 -2199.783548* 0.0017 FIRE: 10 18:33:24 -2199.783549* 0.0012 FIRE: 11 18:33:24 -2199.783549* 0.0006 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.196340 Iterations: 207 Function evaluations: 422 Current VFE: 3.1963401854172844 Energy of Supercell: -2211.8271980424006 Unrelaxed Cell Volume: 4060.88658699465 Current Relaxed Cell Volume: 4055.223430800788 Current Relaxation Volume: 5.663156193862051 Current Cell: [[ 1.59467284e+01 0.00000000e+00 0.00000000e+00] [-6.22944609e-06 1.59467281e+01 0.00000000e+00] [ 6.96689528e-07 2.69538484e-05 1.59467286e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:58 -2199.783549* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.196340 Iterations: 181 Function evaluations: 385 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:28 -2199.783549* 0.0006 FIRE: 1 18:34:28 -2199.783549* 0.0005 FIRE: 2 18:34:28 -2199.783549* 0.0003 FIRE: 3 18:34:29 -2199.783549* 0.0001 FIRE: 4 18:34:29 -2199.783549* 0.0001 FIRE: 5 18:34:29 -2199.783549* 0.0001 FIRE: 6 18:34:29 -2199.783549* 0.0001 FIRE: 7 18:34:29 -2199.783549* 0.0001 FIRE: 8 18:34:29 -2199.783549* 0.0001 FIRE: 9 18:34:29 -2199.783549* 0.0001 FIRE: 10 18:34:29 -2199.783549* 0.0000 FIRE: 11 18:34:29 -2199.783549* 0.0000 FIRE: 12 18:34:29 -2199.783549* 0.0000 FIRE: 13 18:34:29 -2199.783549* 0.0000 FIRE: 14 18:34:29 -2199.783549* 0.0000 FIRE: 15 18:34:30 -2199.783549* 0.0000 FIRE: 16 18:34:30 -2199.783549* 0.0000 FIRE: 17 18:34:30 -2199.783549* 0.0000 FIRE: 18 18:34:30 -2199.783549* 0.0000 FIRE: 19 18:34:30 -2199.783549* 0.0000 FIRE: 20 18:34:30 -2199.783549* 0.0000 Optimization terminated successfully. Current function value: 3.196340 Iterations: 240 Function evaluations: 499 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.1963399446076437 Vacancy Formation Energy (unrelaxed): 3.2762222069814015 Unrelaxed Cell Volume: 4060.88658699465 Relaxed Cell Volume: 4055.223430800788 Relaxation Volume: 5.663156193862051 Relaxed Cell Vector: [15.94672968965768, -7.300635512535579e-06, 15.94672957699265, 9.286681018533691e-07, -2.977810433922673e-07, 15.946729046487388] Unrelaxed Cell Vector: [15.95414813607931, 0.0, 15.95414813607931, 0.0, 0.0, 15.95414813607931] Relaxed Cell: [[ 1.59467297e+01 0.00000000e+00 0.00000000e+00] [-7.30063551e-06 1.59467296e+01 0.00000000e+00] [ 9.28668102e-07 -2.97781043e-07 1.59467290e+01]] Unrelaxed Cell: [[15.95414814 0. 0. ] [ 0. 15.95414814 0. ] [ 0. 0. 15.95414814]] Supercell Size: 6 Unrelaxed Cell: [[19.14497776 0. 0. ] [ 0. 19.14497776 0. ] [ 0. 0. 19.14497776]] Unrelaxed Cell Vector: [19.14497776329517, 0.0, 19.14497776329517, 0.0, 0.0, 19.14497776329517] Unrelaxed Cell Energy: -3822.0373982172987 Energy of Unrelaxed Cell With Vacancy: -3822.0373982172987 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:04 -3809.913867* 0.3501 FIRE: 1 18:35:05 -3809.929304* 0.3001 FIRE: 2 18:35:05 -3809.952431* 0.2079 FIRE: 3 18:35:05 -3809.972321* 0.0983 FIRE: 4 18:35:05 -3809.981652* 0.0421 FIRE: 5 18:35:05 -3809.980031* 0.1068 FIRE: 6 18:35:05 -3809.980562* 0.1026 FIRE: 7 18:35:05 -3809.981545* 0.0945 FIRE: 8 18:35:05 -3809.982833* 0.0827 FIRE: 9 18:35:05 -3809.984237* 0.0677 FIRE: 10 18:35:05 -3809.985555* 0.0502 FIRE: 11 18:35:05 -3809.986608* 0.0308 FIRE: 12 18:35:05 -3809.987268* 0.0105 FIRE: 13 18:35:06 -3809.987497* 0.0111 FIRE: 14 18:35:06 -3809.987503* 0.0109 FIRE: 15 18:35:06 -3809.987515* 0.0107 FIRE: 16 18:35:06 -3809.987533* 0.0104 FIRE: 17 18:35:06 -3809.987555* 0.0099 FIRE: 18 18:35:06 -3809.987581* 0.0093 FIRE: 19 18:35:06 -3809.987611* 0.0086 FIRE: 20 18:35:06 -3809.987642* 0.0079 FIRE: 21 18:35:06 -3809.987677* 0.0070 FIRE: 22 18:35:06 -3809.987716* 0.0059 FIRE: 23 18:35:06 -3809.987757* 0.0046 FIRE: 24 18:35:06 -3809.987798* 0.0031 FIRE: 25 18:35:06 -3809.987837* 0.0040 FIRE: 26 18:35:07 -3809.987874* 0.0050 FIRE: 27 18:35:07 -3809.987906* 0.0054 FIRE: 28 18:35:07 -3809.987933* 0.0052 FIRE: 29 18:35:07 -3809.987955* 0.0041 FIRE: 30 18:35:07 -3809.987966* 0.0032 FIRE: 31 18:35:07 -3809.987962* 0.0022 FIRE: 32 18:35:07 -3809.987962* 0.0021 FIRE: 33 18:35:07 -3809.987963* 0.0020 FIRE: 34 18:35:07 -3809.987965* 0.0019 FIRE: 35 18:35:08 -3809.987966* 0.0017 FIRE: 36 18:35:08 -3809.987968* 0.0014 FIRE: 37 18:35:08 -3809.987970* 0.0012 FIRE: 38 18:35:08 -3809.987972* 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.197769 Iterations: 190 Function evaluations: 404 Current VFE: 3.1977688345241404 Energy of Supercell: -3822.0373982172987 Unrelaxed Cell Volume: 7017.212022326761 Current Relaxed Cell Volume: 7011.566821610272 Current Relaxation Volume: 5.645200716488944 Current Cell: [[1.91398419e+01 0.00000000e+00 0.00000000e+00] [1.07300027e-04 1.91398428e+01 0.00000000e+00] [4.91987464e-05 1.39382306e-05 1.91398427e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:44 -3809.992321* 0.0037 FIRE: 1 18:35:44 -3809.992323* 0.0031 FIRE: 2 18:35:44 -3809.992326* 0.0021 FIRE: 3 18:35:44 -3809.992329* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.197761 Iterations: 255 Function evaluations: 481 Current VFE: 3.197760762559483 Energy of Supercell: -3822.0373982172987 Unrelaxed Cell Volume: 7017.212022326761 Current Relaxed Cell Volume: 7011.562122758046 Current Relaxation Volume: 5.649899568715227 Current Cell: [[1.91398382e+01 0.00000000e+00 0.00000000e+00] [1.38367411e-06 1.91398375e+01 0.00000000e+00] [6.29876743e-06 2.74297038e-05 1.91398388e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:26 -3809.992329* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.197761 Iterations: 174 Function evaluations: 361 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:55 -3809.992329* 0.0008 FIRE: 1 18:36:55 -3809.992329* 0.0007 FIRE: 2 18:36:55 -3809.992330* 0.0005 FIRE: 3 18:36:56 -3809.992330* 0.0003 FIRE: 4 18:36:56 -3809.992331* 0.0002 FIRE: 5 18:36:56 -3809.992331* 0.0003 FIRE: 6 18:36:56 -3809.992331* 0.0004 FIRE: 7 18:36:56 -3809.992331* 0.0004 FIRE: 8 18:36:56 -3809.992331* 0.0004 FIRE: 9 18:36:56 -3809.992331* 0.0004 FIRE: 10 18:36:56 -3809.992331* 0.0003 FIRE: 11 18:36:56 -3809.992331* 0.0003 FIRE: 12 18:36:56 -3809.992331* 0.0002 FIRE: 13 18:36:56 -3809.992331* 0.0001 FIRE: 14 18:36:56 -3809.992331* 0.0001 FIRE: 15 18:36:56 -3809.992331* 0.0000 FIRE: 16 18:36:56 -3809.992331* 0.0001 FIRE: 17 18:36:56 -3809.992331* 0.0001 FIRE: 18 18:36:56 -3809.992331* 0.0001 FIRE: 19 18:36:56 -3809.992331* 0.0001 FIRE: 20 18:36:56 -3809.992331* 0.0001 Optimization terminated successfully. Current function value: 3.197758 Iterations: 252 Function evaluations: 525 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.1977580831180603 Vacancy Formation Energy (unrelaxed): 3.2762222069868585 Unrelaxed Cell Volume: 7017.212022326761 Relaxed Cell Volume: 7011.562122758046 Relaxation Volume: 5.649899568715227 Relaxed Cell Vector: [19.139836212118183, 2.649852114435412e-06, 19.13983641914607, 4.296644281940004e-06, -1.1029028636193198e-08, 19.13983722588269] Unrelaxed Cell Vector: [19.14497776329517, 0.0, 19.14497776329517, 0.0, 0.0, 19.14497776329517] Relaxed Cell: [[ 1.91398362e+01 0.00000000e+00 0.00000000e+00] [ 2.64985211e-06 1.91398364e+01 0.00000000e+00] [ 4.29664428e-06 -1.10290286e-08 1.91398372e+01]] Unrelaxed Cell: [[19.14497776 0. 0. ] [ 0. 19.14497776 0. ] [ 0. 0. 19.14497776]] Supercell Size: 7 Unrelaxed Cell: [[22.33580739 0. 0. ] [ 0. 22.33580739 0. ] [ 0. 0. 22.33580739]] Unrelaxed Cell Vector: [22.335807390511032, 0.0, 22.335807390511032, 0.0, 0.0, 22.335807390511032] Unrelaxed Cell Energy: -6069.253831433308 Energy of Unrelaxed Cell With Vacancy: -6069.253831433308 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:37:17 -6057.130300* 0.3501 FIRE: 1 18:37:17 -6057.145737* 0.3001 FIRE: 2 18:37:17 -6057.168864* 0.2079 FIRE: 3 18:37:17 -6057.188755* 0.0983 FIRE: 4 18:37:17 -6057.198094* 0.0421 FIRE: 5 18:37:17 -6057.196516* 0.1068 FIRE: 6 18:37:17 -6057.197055* 0.1026 FIRE: 7 18:37:17 -6057.198056* 0.0945 FIRE: 8 18:37:17 -6057.199372* 0.0827 FIRE: 9 18:37:18 -6057.200816* 0.0677 FIRE: 10 18:37:18 -6057.202188* 0.0502 FIRE: 11 18:37:18 -6057.203310* 0.0308 FIRE: 12 18:37:18 -6057.204059* 0.0107 FIRE: 13 18:37:18 -6057.204410* 0.0107 FIRE: 14 18:37:18 -6057.204349* 0.0303 FIRE: 15 18:37:18 -6057.204367* 0.0299 FIRE: 16 18:37:18 -6057.204401* 0.0291 FIRE: 17 18:37:18 -6057.204451* 0.0279 FIRE: 18 18:37:18 -6057.204512* 0.0263 FIRE: 19 18:37:18 -6057.204583* 0.0244 FIRE: 20 18:37:19 -6057.204659* 0.0222 FIRE: 21 18:37:19 -6057.204736* 0.0197 FIRE: 22 18:37:19 -6057.204819* 0.0167 FIRE: 23 18:37:19 -6057.204903* 0.0130 FIRE: 24 18:37:19 -6057.204981* 0.0088 FIRE: 25 18:37:19 -6057.205046* 0.0044 FIRE: 26 18:37:19 -6057.205093* 0.0060 FIRE: 27 18:37:19 -6057.205126* 0.0069 FIRE: 28 18:37:19 -6057.205151* 0.0092 FIRE: 29 18:37:19 -6057.205177* 0.0117 FIRE: 30 18:37:19 -6057.205210* 0.0125 FIRE: 31 18:37:19 -6057.205245* 0.0113 FIRE: 32 18:37:20 -6057.205267* 0.0079 FIRE: 33 18:37:20 -6057.205269* 0.0077 FIRE: 34 18:37:20 -6057.205273* 0.0073 FIRE: 35 18:37:20 -6057.205278* 0.0067 FIRE: 36 18:37:20 -6057.205284* 0.0059 FIRE: 37 18:37:20 -6057.205290* 0.0050 FIRE: 38 18:37:20 -6057.205296* 0.0040 FIRE: 39 18:37:20 -6057.205301* 0.0029 FIRE: 40 18:37:20 -6057.205305* 0.0016 FIRE: 41 18:37:20 -6057.205307* 0.0007 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.198477 Iterations: 312 Function evaluations: 589 Current VFE: 3.1984769892442273 Energy of Supercell: -6069.253831433308 Unrelaxed Cell Volume: 11143.072794713331 Current Relaxed Cell Volume: 11137.430514527305 Current Relaxation Volume: 5.642280186026255 Current Cell: [[2.23320370e+01 0.00000000e+00 0.00000000e+00] [5.86111896e-05 2.23320362e+01 0.00000000e+00] [3.93726180e-05 5.58496085e-05 2.23320374e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:38:04 -6057.208046* 0.0027 FIRE: 1 18:38:04 -6057.208047* 0.0022 FIRE: 2 18:38:04 -6057.208048* 0.0014 FIRE: 3 18:38:04 -6057.208049* 0.0004 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.198474 Iterations: 281 Function evaluations: 526 Current VFE: 3.1984735754604117 Energy of Supercell: -6069.253831433308 Unrelaxed Cell Volume: 11143.072794713331 Current Relaxed Cell Volume: 11137.426536951592 Current Relaxation Volume: 5.646257761738525 Current Cell: [[ 2.23320340e+01 0.00000000e+00 0.00000000e+00] [ 1.47311789e-07 2.23320343e+01 0.00000000e+00] [-4.48930734e-07 -1.04970682e-07 2.23320343e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:38:36 -6057.208049* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.198474 Iterations: 110 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:38:59 -6057.208049* 0.0004 FIRE: 1 18:38:59 -6057.208049* 0.0003 FIRE: 2 18:39:00 -6057.208049* 0.0002 FIRE: 3 18:39:00 -6057.208050* 0.0002 FIRE: 4 18:39:00 -6057.208050* 0.0001 FIRE: 5 18:39:00 -6057.208050* 0.0002 FIRE: 6 18:39:00 -6057.208050* 0.0003 FIRE: 7 18:39:00 -6057.208050* 0.0003 FIRE: 8 18:39:00 -6057.208050* 0.0002 FIRE: 9 18:39:00 -6057.208050* 0.0002 FIRE: 10 18:39:00 -6057.208050* 0.0002 FIRE: 11 18:39:00 -6057.208050* 0.0001 FIRE: 12 18:39:00 -6057.208050* 0.0001 FIRE: 13 18:39:00 -6057.208050* 0.0001 FIRE: 14 18:39:00 -6057.208050* 0.0000 FIRE: 15 18:39:00 -6057.208050* 0.0000 FIRE: 16 18:39:00 -6057.208050* 0.0000 FIRE: 17 18:39:00 -6057.208050* 0.0001 FIRE: 18 18:39:00 -6057.208050* 0.0001 FIRE: 19 18:39:00 -6057.208050* 0.0001 FIRE: 20 18:39:00 -6057.208050* 0.0001 Optimization terminated successfully. Current function value: 3.198472 Iterations: 173 Function evaluations: 407 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.198472352484714 Vacancy Formation Energy (unrelaxed): 3.2762222069814015 Unrelaxed Cell Volume: 11143.072794713331 Relaxed Cell Volume: 11137.426536951592 Relaxation Volume: 5.646257761738525 Relaxed Cell Vector: [22.332034033075175, 1.4838664699629466e-07, 22.332034122814804, -4.5220610738405444e-07, -1.0792254307807493e-07, 22.332034255436334] Unrelaxed Cell Vector: [22.335807390511032, 0.0, 22.335807390511032, 0.0, 0.0, 22.335807390511032] Relaxed Cell: [[ 2.23320340e+01 0.00000000e+00 0.00000000e+00] [ 1.48386647e-07 2.23320341e+01 0.00000000e+00] [-4.52206107e-07 -1.07922543e-07 2.23320343e+01]] Unrelaxed Cell: [[22.33580739 0. 0. ] [ 0. 22.33580739 0. ] [ 0. 0. 22.33580739]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.2762222069814015, 3.2762222069868585, 3.2762222069814015] Formation Energy By Size: [3.1963399446076437, 3.1977580831180603, 3.198472352484714] Relaxation Volume By Size: [5.663156193862051, 5.649899568715227, 5.646257761738525] [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: [3.27622221 3.27622221] Fitting Results: (array([ 3.27622221e+00, -1.61930019e-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: [3.19633994 3.19775808] Fitting Results: (array([ 3.19970608, -0.42076637]), 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: [5.66315619 5.64989957] Fitting Results: (array([5.63168992, 3.93328438]), 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: [3.27622221 3.27622221] Fitting Results: (array([3.27622221e+00, 3.18345831e-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: [3.19775808 3.19847235] Fitting Results: (array([ 3.19968717, -0.41668338]), 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: [5.64989957 5.64625776] Fitting Results: (array([5.64006382, 2.12452122]), 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: [3.27622221 3.27622221 3.27622221] Fitting Results: (array([ 3.27622221e+00, -2.25383285e-10]), array([1.91774119e-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: [3.19633994 3.19775808 3.19847235] Fitting Results: (array([ 3.1996976 , -0.41958122]), array([1.38590782e-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: [5.66315619 5.64989957 5.64625776] Fitting Results: (array([5.63544392, 3.40826557]), array([2.71981992e-06]), 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: [3.27622221 3.27622221 3.27622221] Fitting Results: (array([ 3.27622221e+00, 2.89428959e-08, -1.24344779e-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: [3.19633994 3.19775808 3.19847235] Fitting Results: (array([ 3.19966736, -0.39478515, -0.10570602]), 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: [5.66315619 5.64989957 5.64625776] Fitting Results: (array([ 5.64884291, -7.57637589, 46.82767889]), 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: [3.27622221 3.27622221 3.27622221] Fitting Results: (array([ 3.27622221e+00, 1.49341987e-08, -2.91496042e-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: [3.19633994 3.19775808 3.19847235] Fitting Results: (array([ 3.19967279, -0.406694 , -0.24780202]), 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: [5.66315619 5.64989957 5.64625776] Fitting Results: (array([ 5.64643396, -2.30076414, 109.77608555]), 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: [3.27622221 3.27622221 3.27622221] Fitting Results: (array([ 3.27622221e+00, 1.03106198e-08, -9.44613757e-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: [3.19633994 3.19775808 3.19847235] Fitting Results: (array([ 3.19967633, -0.41062452, -0.80302014]), 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: [5.66315619 5.64989957 5.64625776] Fitting Results: (array([ 5.64486537, -0.55954533, 355.73725022]), 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: [[3.2762222069943556, 3.2762222069721205], [3.276222206984388], [3.2762222069488076], [3.276222206955205], [3.2762222069593716]] Formation Energy Fits By Size: [[3.199706075577424, 3.19968717282485], [3.199697601519346], [3.1996673554229553], [3.199672793255237], [3.199676334090576]] Relaxation Volume Fits By Size: [[5.631689918788272, 5.640063822313583], [5.635443919405097], [5.64884291471915], [5.646433959583017], [5.644865372500117]] [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" 3.2762222069721205 "source-unit" "eV" "source-std-uncert-value" 1.2229756978234145e-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" 3.190829627215862 "source-unit" "angstrom" } "host-b" { "source-value" 3.190829627215862 "source-unit" "angstrom" } "host-c" { "source-value" 3.190829627215862 "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" 8.847308792169596 "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" 3.190829627215862 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.190829627215862 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.190829627215862 "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" 3.19968717282485 "source-unit" "eV" "source-std-uncert-value" 1.9855102301657023e-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" 3.190829627215862 "source-unit" "angstrom" } "host-b" { "source-value" 3.190829627215862 "source-unit" "angstrom" } "host-c" { "source-value" 3.190829627215862 "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" 8.847308792169596 "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" 3.190829627215862 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.190829627215862 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.190829627215862 "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" 5.640063822313583 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008779495320599072 } "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" 3.190829627215862 "source-unit" "angstrom" } "host-b" { "source-value" 3.190829627215862 "source-unit" "angstrom" } "host-c" { "source-value" 3.190829627215862 "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" ] } } ]