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: Nb bcc MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 [2.863646470010281] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.31823235 0. 0. ] [ 0. 14.31823235 0. ] [ 0. 0. 14.31823235]] Unrelaxed Cell Vector: [14.318232350051405, 0.0, 14.318232350051405, 0.0, 0.0, 14.318232350051405] Unrelaxed Cell Energy: -1072.5774984490333 Energy of Unrelaxed Cell With Vacancy: -1072.5774984490333 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:43 -1066.597706* 0.2919 FIRE: 1 18:14:43 -1066.606067* 0.2829 FIRE: 2 18:14:43 -1066.621805* 0.2651 FIRE: 3 18:14:43 -1066.643087* 0.2393 FIRE: 4 18:14:43 -1066.667484* 0.2065 FIRE: 5 18:14:43 -1066.692312* 0.1682 FIRE: 6 18:14:43 -1066.715006* 0.1261 FIRE: 7 18:14:43 -1066.733467* 0.0825 FIRE: 8 18:14:43 -1066.747294* 0.0353 FIRE: 9 18:14:43 -1066.753839* 0.0208 FIRE: 10 18:14:43 -1066.751752* 0.0516 FIRE: 11 18:14:43 -1066.751897* 0.0510 FIRE: 12 18:14:43 -1066.752179* 0.0496 FIRE: 13 18:14:43 -1066.752581* 0.0477 FIRE: 14 18:14:43 -1066.753079* 0.0451 FIRE: 15 18:14:44 -1066.753644* 0.0420 FIRE: 16 18:14:44 -1066.754243* 0.0383 FIRE: 17 18:14:44 -1066.754842* 0.0341 FIRE: 18 18:14:44 -1066.755466* 0.0289 FIRE: 19 18:14:44 -1066.756060* 0.0227 FIRE: 20 18:14:44 -1066.756554* 0.0154 FIRE: 21 18:14:44 -1066.756864* 0.0069 FIRE: 22 18:14:44 -1066.756929* 0.0047 FIRE: 23 18:14:44 -1066.756933* 0.0047 FIRE: 24 18:14:44 -1066.756940* 0.0045 FIRE: 25 18:14:44 -1066.756950* 0.0044 FIRE: 26 18:14:44 -1066.756963* 0.0042 FIRE: 27 18:14:44 -1066.756977* 0.0039 FIRE: 28 18:14:44 -1066.756992* 0.0035 FIRE: 29 18:14:44 -1066.757008* 0.0032 FIRE: 30 18:14:44 -1066.757024* 0.0027 FIRE: 31 18:14:44 -1066.757040* 0.0022 FIRE: 32 18:14:44 -1066.757053* 0.0015 FIRE: 33 18:14:44 -1066.757061* 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.522802 Iterations: 309 Function evaluations: 587 Current VFE: 1.5228020379086047 Energy of Supercell: -1072.5774984490333 Unrelaxed Cell Volume: 2935.406266604251 Current Relaxed Cell Volume: 2928.6618848302946 Current Relaxation Volume: 6.74438177395632 Current Cell: [[ 1.43072583e+01 0.00000000e+00 0.00000000e+00] [ 2.61911324e-05 1.43072578e+01 0.00000000e+00] [ 5.04484973e-05 -3.42515693e-06 1.43072582e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:51 -1066.764386* 0.0039 FIRE: 1 18:14:51 -1066.764388* 0.0038 FIRE: 2 18:14:51 -1066.764391* 0.0036 FIRE: 3 18:14:51 -1066.764396* 0.0032 FIRE: 4 18:14:51 -1066.764401* 0.0027 FIRE: 5 18:14:51 -1066.764405* 0.0022 FIRE: 6 18:14:51 -1066.764409* 0.0015 FIRE: 7 18:14:51 -1066.764412* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.522777 Iterations: 253 Function evaluations: 486 Current VFE: 1.5227766285720463 Energy of Supercell: -1072.5774984490333 Unrelaxed Cell Volume: 2935.406266604251 Current Relaxed Cell Volume: 2928.64512685377 Current Relaxation Volume: 6.761139750481107 Current Cell: [[ 1.43072308e+01 0.00000000e+00 0.00000000e+00] [ 3.65498423e-05 1.43072307e+01 0.00000000e+00] [ 9.23141584e-06 -3.60492758e-06 1.43072310e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:56 -1066.764412* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.522777 Iterations: 235 Function evaluations: 459 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:01 -1066.764412* 0.0009 FIRE: 1 18:15:01 -1066.764412* 0.0009 FIRE: 2 18:15:01 -1066.764412* 0.0008 FIRE: 3 18:15:01 -1066.764412* 0.0007 FIRE: 4 18:15:01 -1066.764413* 0.0007 FIRE: 5 18:15:01 -1066.764413* 0.0005 FIRE: 6 18:15:01 -1066.764413* 0.0004 FIRE: 7 18:15:01 -1066.764413* 0.0003 FIRE: 8 18:15:01 -1066.764413* 0.0001 FIRE: 9 18:15:01 -1066.764413* 0.0000 FIRE: 10 18:15:01 -1066.764413* 0.0000 FIRE: 11 18:15:01 -1066.764413* 0.0000 FIRE: 12 18:15:01 -1066.764413* 0.0000 FIRE: 13 18:15:01 -1066.764413* 0.0000 FIRE: 14 18:15:02 -1066.764413* 0.0000 FIRE: 15 18:15:02 -1066.764413* 0.0000 FIRE: 16 18:15:02 -1066.764413* 0.0000 FIRE: 17 18:15:02 -1066.764414* 0.0000 FIRE: 18 18:15:02 -1066.764414* 0.0000 FIRE: 19 18:15:02 -1066.764414* 0.0000 FIRE: 20 18:15:02 -1066.764414* 0.0000 Optimization terminated successfully. Current function value: 1.522775 Iterations: 238 Function evaluations: 520 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.522774941916623 Vacancy Formation Energy (unrelaxed): 1.6894827116541364 Unrelaxed Cell Volume: 2935.406266604251 Relaxed Cell Volume: 2928.64512685377 Relaxation Volume: 6.761139750481107 Relaxed Cell Vector: [14.307222160544, 2.3794118639342574e-06, 14.307221658354184, 1.4198016084269394e-05, -4.483467281468422e-06, 14.30722157482149] Unrelaxed Cell Vector: [14.318232350051405, 0.0, 14.318232350051405, 0.0, 0.0, 14.318232350051405] Relaxed Cell: [[ 1.43072222e+01 0.00000000e+00 0.00000000e+00] [ 2.37941186e-06 1.43072217e+01 0.00000000e+00] [ 1.41980161e-05 -4.48346728e-06 1.43072216e+01]] Unrelaxed Cell: [[14.31823235 0. 0. ] [ 0. 14.31823235 0. ] [ 0. 0. 14.31823235]] Supercell Size: 6 Unrelaxed Cell: [[17.18187882 0. 0. ] [ 0. 17.18187882 0. ] [ 0. 0. 17.18187882]] Unrelaxed Cell Vector: [17.181878820061687, 0.0, 17.181878820061687, 0.0, 0.0, 17.181878820061687] Unrelaxed Cell Energy: -1853.4139173199267 Energy of Unrelaxed Cell With Vacancy: -1853.4139173199267 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:07 -1847.434125* 0.2919 FIRE: 1 18:15:07 -1847.442485* 0.2829 FIRE: 2 18:15:07 -1847.458224* 0.2651 FIRE: 3 18:15:07 -1847.479507* 0.2393 FIRE: 4 18:15:07 -1847.503909* 0.2065 FIRE: 5 18:15:07 -1847.528753* 0.1682 FIRE: 6 18:15:07 -1847.551486* 0.1262 FIRE: 7 18:15:07 -1847.570030* 0.0826 FIRE: 8 18:15:07 -1847.584045* 0.0355 FIRE: 9 18:15:07 -1847.590999* 0.0212 FIRE: 10 18:15:07 -1847.589685* 0.0512 FIRE: 11 18:15:07 -1847.589850* 0.0505 FIRE: 12 18:15:07 -1847.590168* 0.0492 FIRE: 13 18:15:07 -1847.590623* 0.0472 FIRE: 14 18:15:07 -1847.591187* 0.0446 FIRE: 15 18:15:07 -1847.591827* 0.0414 FIRE: 16 18:15:07 -1847.592509* 0.0376 FIRE: 17 18:15:07 -1847.593193* 0.0333 FIRE: 18 18:15:07 -1847.593908* 0.0281 FIRE: 19 18:15:07 -1847.594594* 0.0217 FIRE: 20 18:15:07 -1847.595170* 0.0143 FIRE: 21 18:15:07 -1847.595543* 0.0058 FIRE: 22 18:15:07 -1847.595638* 0.0039 FIRE: 23 18:15:07 -1847.595642* 0.0038 FIRE: 24 18:15:07 -1847.595650* 0.0037 FIRE: 25 18:15:07 -1847.595661* 0.0035 FIRE: 26 18:15:07 -1847.595675* 0.0032 FIRE: 27 18:15:07 -1847.595691* 0.0030 FIRE: 28 18:15:07 -1847.595708* 0.0026 FIRE: 29 18:15:07 -1847.595726* 0.0022 FIRE: 30 18:15:07 -1847.595744* 0.0018 FIRE: 31 18:15:07 -1847.595762* 0.0014 FIRE: 32 18:15:07 -1847.595777* 0.0010 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.523588 Iterations: 260 Function evaluations: 512 Current VFE: 1.5235881822477495 Energy of Supercell: -1853.4139173199267 Unrelaxed Cell Volume: 5072.38202869215 Current Relaxed Cell Volume: 5065.643639519353 Current Relaxation Volume: 6.738389172796815 Current Cell: [[1.71742674e+01 0.00000000e+00 0.00000000e+00] [6.16081151e-05 1.71742676e+01 0.00000000e+00] [1.72665502e-05 4.78628533e-05 1.71742662e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:18 -1847.600019* 0.0034 FIRE: 1 18:15:18 -1847.600021* 0.0033 FIRE: 2 18:15:18 -1847.600026* 0.0030 FIRE: 3 18:15:18 -1847.600031* 0.0027 FIRE: 4 18:15:18 -1847.600037* 0.0023 FIRE: 5 18:15:18 -1847.600043* 0.0018 FIRE: 6 18:15:18 -1847.600048* 0.0013 FIRE: 7 18:15:18 -1847.600051* 0.0007 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.523556 Iterations: 338 Function evaluations: 625 Current VFE: 1.5235560035989693 Energy of Supercell: -1853.4139173199267 Unrelaxed Cell Volume: 5072.38202869215 Current Relaxed Cell Volume: 5065.6293208630905 Current Relaxation Volume: 6.7527078290595455 Current Cell: [[1.71742509e+01 0.00000000e+00 0.00000000e+00] [2.17727668e-06 1.71742506e+01 0.00000000e+00] [2.91913041e-05 5.25069068e-06 1.71742511e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:31 -1847.600051* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.523556 Iterations: 183 Function evaluations: 382 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:36 -1847.600051* 0.0007 FIRE: 1 18:15:36 -1847.600051* 0.0007 FIRE: 2 18:15:36 -1847.600052* 0.0007 FIRE: 3 18:15:36 -1847.600052* 0.0006 FIRE: 4 18:15:36 -1847.600053* 0.0006 FIRE: 5 18:15:36 -1847.600053* 0.0005 FIRE: 6 18:15:36 -1847.600054* 0.0004 FIRE: 7 18:15:36 -1847.600054* 0.0003 FIRE: 8 18:15:36 -1847.600055* 0.0002 FIRE: 9 18:15:36 -1847.600055* 0.0001 FIRE: 10 18:15:36 -1847.600056* 0.0001 FIRE: 11 18:15:36 -1847.600056* 0.0002 FIRE: 12 18:15:36 -1847.600056* 0.0002 FIRE: 13 18:15:36 -1847.600056* 0.0002 FIRE: 14 18:15:36 -1847.600056* 0.0002 FIRE: 15 18:15:36 -1847.600056* 0.0002 FIRE: 16 18:15:36 -1847.600056* 0.0001 FIRE: 17 18:15:36 -1847.600056* 0.0001 FIRE: 18 18:15:36 -1847.600056* 0.0001 FIRE: 19 18:15:36 -1847.600056* 0.0001 FIRE: 20 18:15:36 -1847.600056* 0.0001 Optimization terminated successfully. Current function value: 1.523552 Iterations: 269 Function evaluations: 563 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.5235517076671385 Vacancy Formation Energy (unrelaxed): 1.6894827116548186 Unrelaxed Cell Volume: 5072.38202869215 Relaxed Cell Volume: 5065.6293208630905 Relaxation Volume: 6.7527078290595455 Relaxed Cell Vector: [17.174243316420764, 2.482067414610135e-06, 17.174243610825478, 2.0512567519569406e-07, 5.910671441500076e-06, 17.17424355727971] Unrelaxed Cell Vector: [17.181878820061687, 0.0, 17.181878820061687, 0.0, 0.0, 17.181878820061687] Relaxed Cell: [[1.71742433e+01 0.00000000e+00 0.00000000e+00] [2.48206741e-06 1.71742436e+01 0.00000000e+00] [2.05125675e-07 5.91067144e-06 1.71742436e+01]] Unrelaxed Cell: [[17.18187882 0. 0. ] [ 0. 17.18187882 0. ] [ 0. 0. 17.18187882]] Supercell Size: 7 Unrelaxed Cell: [[20.04552529 0. 0. ] [ 0. 20.04552529 0. ] [ 0. 0. 20.04552529]] Unrelaxed Cell Vector: [20.045525290071968, 0.0, 20.045525290071968, 0.0, 0.0, 20.045525290071968] Unrelaxed Cell Energy: -2943.152655744042 Energy of Unrelaxed Cell With Vacancy: -2943.152655744042 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:44 -2937.172863* 0.2919 FIRE: 1 18:15:44 -2937.181224* 0.2829 FIRE: 2 18:15:44 -2937.196962* 0.2651 FIRE: 3 18:15:44 -2937.218246* 0.2393 FIRE: 4 18:15:44 -2937.242650* 0.2065 FIRE: 5 18:15:44 -2937.267496* 0.1682 FIRE: 6 18:15:44 -2937.290234* 0.1262 FIRE: 7 18:15:44 -2937.308789* 0.0826 FIRE: 8 18:15:44 -2937.322834* 0.0355 FIRE: 9 18:15:44 -2937.329871* 0.0213 FIRE: 10 18:15:44 -2937.328773* 0.0512 FIRE: 11 18:15:44 -2937.328948* 0.0505 FIRE: 12 18:15:44 -2937.329288* 0.0491 FIRE: 13 18:15:44 -2937.329773* 0.0471 FIRE: 14 18:15:44 -2937.330377* 0.0445 FIRE: 15 18:15:44 -2937.331067* 0.0413 FIRE: 16 18:15:44 -2937.331804* 0.0375 FIRE: 17 18:15:44 -2937.332550* 0.0332 FIRE: 18 18:15:44 -2937.333339* 0.0279 FIRE: 19 18:15:44 -2937.334110* 0.0216 FIRE: 20 18:15:44 -2937.334781* 0.0141 FIRE: 21 18:15:44 -2937.335252* 0.0056 FIRE: 22 18:15:44 -2937.335439* 0.0042 FIRE: 23 18:15:44 -2937.335444* 0.0041 FIRE: 24 18:15:44 -2937.335453* 0.0040 FIRE: 25 18:15:44 -2937.335466* 0.0038 FIRE: 26 18:15:44 -2937.335483* 0.0035 FIRE: 27 18:15:44 -2937.335502* 0.0032 FIRE: 28 18:15:44 -2937.335523* 0.0028 FIRE: 29 18:15:44 -2937.335544* 0.0024 FIRE: 30 18:15:44 -2937.335568* 0.0019 FIRE: 31 18:15:44 -2937.335593* 0.0017 FIRE: 32 18:15:44 -2937.335618* 0.0013 FIRE: 33 18:15:44 -2937.335641* 0.0010 FIRE: 34 18:15:44 -2937.335659* 0.0012 FIRE: 35 18:15:44 -2937.335673* 0.0017 FIRE: 36 18:15:44 -2937.335683* 0.0020 FIRE: 37 18:15:44 -2937.335691* 0.0021 FIRE: 38 18:15:45 -2937.335697* 0.0019 FIRE: 39 18:15:45 -2937.335701* 0.0015 FIRE: 40 18:15:45 -2937.335702* 0.0014 FIRE: 41 18:15:45 -2937.335703* 0.0014 FIRE: 42 18:15:45 -2937.335705* 0.0013 FIRE: 43 18:15:45 -2937.335707* 0.0011 FIRE: 44 18:15:45 -2937.335710* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.523954 Iterations: 271 Function evaluations: 532 Current VFE: 1.5239539417630112 Energy of Supercell: -2943.152655744042 Unrelaxed Cell Volume: 8054.754795562058 Current Relaxed Cell Volume: 8048.007108330295 Current Relaxation Volume: 6.747687231762939 Current Cell: [[ 2.00399261e+01 0.00000000e+00 0.00000000e+00] [ 3.79573501e-06 2.00399251e+01 0.00000000e+00] [-7.62418210e-06 1.16469686e-04 2.00399273e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:56 -2937.338392* 0.0011 FIRE: 1 18:15:56 -2937.338393* 0.0011 FIRE: 2 18:15:56 -2937.338394* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.523952 Iterations: 168 Function evaluations: 368 Current VFE: 1.5239517868503754 Energy of Supercell: -2943.152655744042 Unrelaxed Cell Volume: 8054.754795562058 Current Relaxed Cell Volume: 8048.0071763355245 Current Relaxation Volume: 6.747619226533061 Current Cell: [[ 2.00399256e+01 0.00000000e+00 0.00000000e+00] [ 5.48242191e-06 2.00399266e+01 0.00000000e+00] [-9.22909634e-06 -5.21977167e-07 2.00399265e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:16:04 -2937.338394* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.523952 Iterations: 102 Function evaluations: 264 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:16:10 -2937.338394* 0.0010 FIRE: 1 18:16:10 -2937.338395* 0.0009 FIRE: 2 18:16:10 -2937.338396* 0.0009 FIRE: 3 18:16:10 -2937.338397* 0.0008 FIRE: 4 18:16:10 -2937.338399* 0.0007 FIRE: 5 18:16:10 -2937.338400* 0.0006 FIRE: 6 18:16:10 -2937.338401* 0.0005 FIRE: 7 18:16:10 -2937.338402* 0.0004 FIRE: 8 18:16:10 -2937.338403* 0.0003 FIRE: 9 18:16:10 -2937.338403* 0.0003 FIRE: 10 18:16:10 -2937.338403* 0.0003 FIRE: 11 18:16:10 -2937.338403* 0.0003 FIRE: 12 18:16:10 -2937.338403* 0.0003 FIRE: 13 18:16:10 -2937.338403* 0.0003 FIRE: 14 18:16:10 -2937.338403* 0.0002 FIRE: 15 18:16:10 -2937.338403* 0.0002 FIRE: 16 18:16:11 -2937.338403* 0.0002 FIRE: 17 18:16:11 -2937.338403* 0.0002 FIRE: 18 18:16:11 -2937.338403* 0.0001 FIRE: 19 18:16:11 -2937.338403* 0.0001 FIRE: 20 18:16:11 -2937.338403* 0.0000 Optimization terminated successfully. Current function value: 1.523942 Iterations: 188 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.523942413207351 Vacancy Formation Energy (unrelaxed): 1.6894827116529996 Unrelaxed Cell Volume: 8054.754795562058 Relaxed Cell Volume: 8048.0071763355245 Relaxation Volume: 6.747619226533061 Relaxed Cell Vector: [20.03992104953605, 5.607717994613914e-06, 20.039921389709907, -8.977402424038678e-06, -5.330692953980364e-07, 20.03991994854157] Unrelaxed Cell Vector: [20.045525290071968, 0.0, 20.045525290071968, 0.0, 0.0, 20.045525290071968] Relaxed Cell: [[ 2.00399210e+01 0.00000000e+00 0.00000000e+00] [ 5.60771799e-06 2.00399214e+01 0.00000000e+00] [-8.97740242e-06 -5.33069295e-07 2.00399199e+01]] Unrelaxed Cell: [[20.04552529 0. 0. ] [ 0. 20.04552529 0. ] [ 0. 0. 20.04552529]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.6894827116541364, 1.6894827116548186, 1.6894827116529996] Formation Energy By Size: [1.522774941916623, 1.5235517076671385, 1.523942413207351] Relaxation Volume By Size: [6.761139750481107, 6.7527078290595455, 6.747619226533061] [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: [1.68948271 1.68948271] Fitting Results: (array([ 1.68948271e+00, -2.02459109e-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: [1.52277494 1.52355171] Fitting Results: (array([ 1.52461869, -0.23046896]), 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: [6.76113975 6.75270783] Fitting Results: (array([6.74112552, 2.50177888]), 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: [1.68948271 1.68948271] Fitting Results: (array([1.68948271e+00, 1.06139702e-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: [1.52355171 1.52394241] Fitting Results: (array([ 1.52460692, -0.22792592]), 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: [6.75270783 6.74761923] Fitting Results: (array([6.7389646 , 2.96853846]), 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: [1.68948271 1.68948271 1.68948271] Fitting Results: (array([1.68948271e+00, 1.64353416e-10]), array([1.3272879e-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: [1.52277494 1.52355171 1.52394241] Fitting Results: (array([ 1.52461342, -0.22973081]), array([5.37628353e-12]), 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: [6.76113975 6.75270783 6.74761923] Fitting Results: (array([6.74015678, 2.63726238]), array([1.81118666e-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: [1.68948271 1.68948271 1.68948271] Fitting Results: (array([ 1.68948271e+00, 7.83793964e-09, -3.27126045e-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: [1.52277494 1.52355171 1.52394241] Fitting Results: (array([ 1.52459458, -0.21428691, -0.06583755]), 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: [6.76113975 6.75270783 6.74761923] Fitting Results: (array([ 6.73669911, 5.47189915, -12.08409585]), 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: [1.68948271 1.68948271 1.68948271] Fitting Results: (array([ 1.68948271e+00, 4.15253381e-09, -7.66867323e-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: [1.52277494 1.52355171 1.52394241] Fitting Results: (array([ 1.52459796, -0.22170418, -0.15434009]), 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: [6.76113975 6.75270783 6.74761923] Fitting Results: (array([ 6.73732075, 4.1105035 , -28.32821894]), 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: [1.68948271 1.68948271 1.68948271] Fitting Results: (array([ 1.68948271e+00, 2.93616343e-09, -2.48508836e-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: [1.52277494 1.52355171 1.52394241] Fitting Results: (array([ 1.52460017, -0.22415225, -0.50015009]), 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: [6.76113975 6.75270783 6.74761923] Fitting Results: (array([ 6.73772553, 3.66117406, -91.7996179 ]), 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: [[1.6894827116557558, 1.6894827116499054], [1.6894827116531335], [1.6894827116437727], [1.6894827116454556], [1.689482711646552]] Formation Energy Fits By Size: [[1.5246186935881765, 1.52460692026787], [1.5246134156372713], [1.5245945772707739], [1.5245979641500633], [1.5246001695108136]] Relaxation Volume Fits By Size: [[6.741125519414545, 6.738964595464396], [6.740156782454865], [6.736699110677944], [6.73732075252428], [6.7377255335663735]] [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" 1.6894827116499054 "source-unit" "eV" "source-std-uncert-value" 9.373643024448216e-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" 2.863646470010281 "source-unit" "angstrom" } "host-b" { "source-value" 2.863646470010281 "source-unit" "angstrom" } "host-c" { "source-value" 2.863646470010281 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.290309993796259 "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" 2.863646470010281 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863646470010281 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863646470010281 "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" [ "Nb" ] } } { "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" 1.52460692026787 "source-unit" "eV" "source-std-uncert-value" 1.549886321205863e-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" 2.863646470010281 "source-unit" "angstrom" } "host-b" { "source-value" 2.863646470010281 "source-unit" "angstrom" } "host-c" { "source-value" 2.863646470010281 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.290309993796259 "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" 2.863646470010281 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863646470010281 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863646470010281 "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" [ "Nb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.738964595464396 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00691881930154125 } "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" 2.863646470010281 "source-unit" "angstrom" } "host-b" { "source-value" 2.863646470010281 "source-unit" "angstrom" } "host-c" { "source-value" 2.863646470010281 "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" [ "Nb" ] } } ]