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: Ag fcc EAM_Dynamo_Williams_Mishin_CuAg__MO_128703483589_004 [4.09000015259] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.36000061 0. 0. ] [ 0. 16.36000061 0. ] [ 0. 0. 16.36000061]] Unrelaxed Cell Vector: [16.36000061036, 0.0, 16.36000061036, 0.0, 0.0, 16.36000061036] Unrelaxed Cell Energy: -729.599993528 Energy of Unrelaxed Cell With Vacancy: -729.599993528 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:57:33 -725.611222 0.1339 FIRE: 1 11:57:33 -725.613430 0.1281 FIRE: 2 11:57:33 -725.617496 0.1167 FIRE: 3 11:57:33 -725.622787 0.1003 FIRE: 4 11:57:33 -725.628505 0.0797 FIRE: 5 11:57:33 -725.633839 0.0561 FIRE: 6 11:57:33 -725.638125 0.0310 FIRE: 7 11:57:33 -725.640990 0.0249 FIRE: 8 11:57:33 -725.642532 0.0206 FIRE: 9 11:57:33 -725.642793 0.0358 FIRE: 10 11:57:33 -725.642890 0.0350 FIRE: 11 11:57:33 -725.643077 0.0334 FIRE: 12 11:57:33 -725.643339 0.0310 FIRE: 13 11:57:33 -725.643656 0.0279 FIRE: 14 11:57:33 -725.644005 0.0242 FIRE: 15 11:57:33 -725.644361 0.0200 FIRE: 16 11:57:33 -725.644697 0.0153 FIRE: 17 11:57:33 -725.645021 0.0099 FIRE: 18 11:57:33 -725.645295 0.0068 FIRE: 19 11:57:33 -725.645480 0.0056 FIRE: 20 11:57:33 -725.645555 0.0091 FIRE: 21 11:57:33 -725.645538 0.0140 FIRE: 22 11:57:33 -725.645545 0.0138 FIRE: 23 11:57:33 -725.645559 0.0134 FIRE: 24 11:57:33 -725.645578 0.0129 FIRE: 25 11:57:33 -725.645603 0.0121 FIRE: 26 11:57:33 -725.645631 0.0113 FIRE: 27 11:57:33 -725.645661 0.0102 FIRE: 28 11:57:33 -725.645691 0.0091 FIRE: 29 11:57:33 -725.645724 0.0077 FIRE: 30 11:57:33 -725.645756 0.0060 FIRE: 31 11:57:33 -725.645785 0.0041 FIRE: 32 11:57:33 -725.645806 0.0019 FIRE: 33 11:57:33 -725.645819 0.0022 FIRE: 34 11:57:33 -725.645822 0.0024 FIRE: 35 11:57:33 -725.645823 0.0024 FIRE: 36 11:57:33 -725.645824 0.0023 FIRE: 37 11:57:33 -725.645826 0.0023 FIRE: 38 11:57:33 -725.645828 0.0022 FIRE: 39 11:57:33 -725.645830 0.0021 FIRE: 40 11:57:33 -725.645833 0.0019 FIRE: 41 11:57:33 -725.645836 0.0018 FIRE: 42 11:57:33 -725.645839 0.0016 FIRE: 43 11:57:33 -725.645842 0.0013 FIRE: 44 11:57:33 -725.645846 0.0011 FIRE: 45 11:57:33 -725.645849 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102002 Iterations: 272 Function evaluations: 533 Current VFE: 1.10200187416 Energy of Supercell: -729.599993528 Unrelaxed Cell Volume: 4378.74794609 Current Relaxed Cell Volume: 4373.35398547 Current Relaxation Volume: 5.39396061869 Current Cell: [[1.63532789e+01 0.00000000e+00 0.00000000e+00] [4.49453809e-05 1.63532813e+01 0.00000000e+00] [7.19057847e-05 5.94701238e-05 1.63532803e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:57:38 -725.647992 0.0020 FIRE: 1 11:57:38 -725.647993 0.0019 FIRE: 2 11:57:38 -725.647995 0.0018 FIRE: 3 11:57:38 -725.647997 0.0015 FIRE: 4 11:57:38 -725.648000 0.0013 FIRE: 5 11:57:38 -725.648004 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101990 Iterations: 262 Function evaluations: 502 Current VFE: 1.10198958632 Energy of Supercell: -729.599993528 Unrelaxed Cell Volume: 4378.74794609 Current Relaxed Cell Volume: 4373.34641593 Current Relaxation Volume: 5.40153015941 Current Cell: [[ 1.63532708e+01 0.00000000e+00 0.00000000e+00] [-2.11332144e-06 1.63532704e+01 0.00000000e+00] [ 7.85544813e-07 1.48736977e-06 1.63532710e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 11:57:43 -725.648004 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101990 Iterations: 104 Function evaluations: 275 Step Time Energy fmax FIRE: 0 11:57:45 -725.648004 0.0010 FIRE: 1 11:57:45 -725.648004 0.0010 FIRE: 2 11:57:45 -725.648005 0.0009 FIRE: 3 11:57:45 -725.648007 0.0008 FIRE: 4 11:57:45 -725.648008 0.0007 FIRE: 5 11:57:45 -725.648010 0.0006 FIRE: 6 11:57:45 -725.648012 0.0005 FIRE: 7 11:57:45 -725.648014 0.0005 FIRE: 8 11:57:45 -725.648016 0.0004 FIRE: 9 11:57:45 -725.648017 0.0003 FIRE: 10 11:57:45 -725.648018 0.0001 FIRE: 11 11:57:45 -725.648018 0.0002 FIRE: 12 11:57:45 -725.648018 0.0002 FIRE: 13 11:57:45 -725.648018 0.0002 FIRE: 14 11:57:45 -725.648018 0.0001 FIRE: 15 11:57:45 -725.648018 0.0001 FIRE: 16 11:57:45 -725.648018 0.0001 FIRE: 17 11:57:45 -725.648018 0.0001 FIRE: 18 11:57:45 -725.648018 0.0001 FIRE: 19 11:57:45 -725.648018 0.0001 Optimization terminated successfully. Current function value: 1.101975 Iterations: 204 Function evaluations: 459 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.10197518721 Vacancy Formation Energy (unrelaxed): 1.13877189745 Unrelaxed Cell Volume: 4378.74794609 Relaxed Cell Volume: 4373.34641593 Relaxation Volume: 5.40153015941 Relaxed Cell Vector: [16.35325472811681, -2.06717533700387e-06, 16.35325269546255, 8.020129384746688e-07, 1.5247997044903444e-06, 16.353253328042783] Unrelaxed Cell Vector: [16.36000061036, 0.0, 16.36000061036, 0.0, 0.0, 16.36000061036] Relaxed Cell: [[ 1.63532547e+01 0.00000000e+00 0.00000000e+00] [-2.06717534e-06 1.63532527e+01 0.00000000e+00] [ 8.02012938e-07 1.52479970e-06 1.63532533e+01]] Unrelaxed Cell: [[16.36000061 0. 0. ] [ 0. 16.36000061 0. ] [ 0. 0. 16.36000061]] Supercell Size: 5 Unrelaxed Cell: [[20.45000076 0. 0. ] [ 0. 20.45000076 0. ] [ 0. 0. 20.45000076]] Unrelaxed Cell Vector: [20.45000076295, 0.0, 20.45000076295, 0.0, 0.0, 20.45000076295] Unrelaxed Cell Energy: -1424.99998736 Energy of Unrelaxed Cell With Vacancy: -1424.99998736 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:57:48 -1421.011215 0.1339 FIRE: 1 11:57:48 -1421.013424 0.1281 FIRE: 2 11:57:48 -1421.017490 0.1167 FIRE: 3 11:57:48 -1421.022781 0.1003 FIRE: 4 11:57:48 -1421.028500 0.0797 FIRE: 5 11:57:48 -1421.033835 0.0561 FIRE: 6 11:57:48 -1421.038124 0.0310 FIRE: 7 11:57:48 -1421.040997 0.0250 FIRE: 8 11:57:48 -1421.042555 0.0207 FIRE: 9 11:57:48 -1421.042852 0.0358 FIRE: 10 11:57:48 -1421.042952 0.0350 FIRE: 11 11:57:49 -1421.043143 0.0334 FIRE: 12 11:57:49 -1421.043413 0.0310 FIRE: 13 11:57:49 -1421.043740 0.0279 FIRE: 14 11:57:49 -1421.044102 0.0242 FIRE: 15 11:57:49 -1421.044473 0.0200 FIRE: 16 11:57:49 -1421.044828 0.0153 FIRE: 17 11:57:49 -1421.045178 0.0098 FIRE: 18 11:57:49 -1421.045487 0.0071 FIRE: 19 11:57:49 -1421.045722 0.0060 FIRE: 20 11:57:49 -1421.045865 0.0091 FIRE: 21 11:57:49 -1421.045933 0.0141 FIRE: 22 11:57:49 -1421.045972 0.0173 FIRE: 23 11:57:49 -1421.045986 0.0170 FIRE: 24 11:57:49 -1421.046012 0.0165 FIRE: 25 11:57:49 -1421.046048 0.0157 FIRE: 26 11:57:49 -1421.046094 0.0146 FIRE: 27 11:57:49 -1421.046146 0.0133 FIRE: 28 11:57:49 -1421.046201 0.0119 FIRE: 29 11:57:49 -1421.046256 0.0102 FIRE: 30 11:57:49 -1421.046313 0.0083 FIRE: 31 11:57:49 -1421.046369 0.0059 FIRE: 32 11:57:49 -1421.046417 0.0034 FIRE: 33 11:57:49 -1421.046453 0.0024 FIRE: 34 11:57:49 -1421.046476 0.0028 FIRE: 35 11:57:49 -1421.046489 0.0043 FIRE: 36 11:57:49 -1421.046501 0.0058 FIRE: 37 11:57:49 -1421.046518 0.0065 FIRE: 38 11:57:49 -1421.046544 0.0061 FIRE: 39 11:57:49 -1421.046574 0.0046 FIRE: 40 11:57:49 -1421.046595 0.0022 FIRE: 41 11:57:49 -1421.046592 0.0021 FIRE: 42 11:57:49 -1421.046594 0.0020 FIRE: 43 11:57:49 -1421.046596 0.0018 FIRE: 44 11:57:49 -1421.046600 0.0016 FIRE: 45 11:57:49 -1421.046604 0.0013 FIRE: 46 11:57:49 -1421.046608 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102272 Iterations: 244 Function evaluations: 501 Current VFE: 1.10227230618 Energy of Supercell: -1424.99998736 Unrelaxed Cell Volume: 8552.2420822 Current Relaxed Cell Volume: 8546.83088057 Current Relaxation Volume: 5.41120163203 Current Cell: [[2.04456870e+01 0.00000000e+00 0.00000000e+00] [3.56617209e-05 2.04456874e+01 0.00000000e+00] [1.91725629e-05 7.17048033e-05 2.04456860e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:57:57 -1421.047715 0.0010 FIRE: 1 11:57:57 -1421.047716 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102272 Iterations: 227 Function evaluations: 458 Current VFE: 1.10227170193 Energy of Supercell: -1424.99998736 Unrelaxed Cell Volume: 8552.2420822 Current Relaxed Cell Volume: 8546.82978364 Current Relaxation Volume: 5.41229856178 Current Cell: [[ 2.04456839e+01 0.00000000e+00 0.00000000e+00] [-2.90237235e-06 2.04456855e+01 0.00000000e+00] [ 2.68798859e-05 6.03333063e-06 2.04456884e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 11:58:04 -1421.047716 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102272 Iterations: 164 Function evaluations: 366 Step Time Energy fmax FIRE: 0 11:58:10 -1421.047716 0.0010 FIRE: 1 11:58:10 -1421.047716 0.0009 FIRE: 2 11:58:10 -1421.047717 0.0008 FIRE: 3 11:58:10 -1421.047718 0.0007 FIRE: 4 11:58:10 -1421.047720 0.0005 FIRE: 5 11:58:10 -1421.047721 0.0003 FIRE: 6 11:58:10 -1421.047722 0.0003 FIRE: 7 11:58:11 -1421.047723 0.0005 FIRE: 8 11:58:11 -1421.047723 0.0005 FIRE: 9 11:58:11 -1421.047724 0.0005 FIRE: 10 11:58:11 -1421.047725 0.0004 FIRE: 11 11:58:11 -1421.047726 0.0002 FIRE: 12 11:58:11 -1421.047726 0.0001 FIRE: 13 11:58:11 -1421.047726 0.0003 FIRE: 14 11:58:11 -1421.047726 0.0003 FIRE: 15 11:58:11 -1421.047726 0.0003 FIRE: 16 11:58:11 -1421.047726 0.0002 FIRE: 17 11:58:11 -1421.047726 0.0002 FIRE: 18 11:58:11 -1421.047726 0.0001 FIRE: 19 11:58:11 -1421.047726 0.0001 Optimization terminated successfully. Current function value: 1.102261 Iterations: 214 Function evaluations: 478 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.10226110079 Vacancy Formation Energy (unrelaxed): 1.13877189746 Unrelaxed Cell Volume: 8552.2420822 Relaxed Cell Volume: 8546.82978364 Relaxation Volume: 5.41229856178 Relaxed Cell Vector: [20.445691697625627, -3.67525460402091e-06, 20.445687671627816, 2.448839308295834e-06, 9.600260119044264e-06, 20.445688258120832] Unrelaxed Cell Vector: [20.45000076295, 0.0, 20.45000076295, 0.0, 0.0, 20.45000076295] Relaxed Cell: [[ 2.04456917e+01 0.00000000e+00 0.00000000e+00] [-3.67525460e-06 2.04456877e+01 0.00000000e+00] [ 2.44883931e-06 9.60026012e-06 2.04456883e+01]] Unrelaxed Cell: [[20.45000076 0. 0. ] [ 0. 20.45000076 0. ] [ 0. 0. 20.45000076]] Supercell Size: 6 Unrelaxed Cell: [[24.54000092 0. 0. ] [ 0. 24.54000092 0. ] [ 0. 0. 24.54000092]] Unrelaxed Cell Vector: [24.54000091554, 0.0, 24.54000091554, 0.0, 0.0, 24.54000091554] Unrelaxed Cell Energy: -2462.39997816 Energy of Unrelaxed Cell With Vacancy: -2462.39997816 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:58:18 -2458.411206 0.1339 FIRE: 1 11:58:18 -2458.413414 0.1281 FIRE: 2 11:58:18 -2458.417481 0.1167 FIRE: 3 11:58:19 -2458.422772 0.1003 FIRE: 4 11:58:19 -2458.428491 0.0797 FIRE: 5 11:58:19 -2458.433826 0.0561 FIRE: 6 11:58:19 -2458.438115 0.0310 FIRE: 7 11:58:19 -2458.440988 0.0250 FIRE: 8 11:58:19 -2458.442547 0.0207 FIRE: 9 11:58:19 -2458.442846 0.0358 FIRE: 10 11:58:19 -2458.442946 0.0350 FIRE: 11 11:58:19 -2458.443138 0.0334 FIRE: 12 11:58:19 -2458.443408 0.0310 FIRE: 13 11:58:19 -2458.443736 0.0279 FIRE: 14 11:58:19 -2458.444100 0.0242 FIRE: 15 11:58:19 -2458.444472 0.0200 FIRE: 16 11:58:19 -2458.444830 0.0153 FIRE: 17 11:58:19 -2458.445183 0.0098 FIRE: 18 11:58:19 -2458.445498 0.0071 FIRE: 19 11:58:19 -2458.445740 0.0060 FIRE: 20 11:58:19 -2458.445895 0.0090 FIRE: 21 11:58:19 -2458.445981 0.0141 FIRE: 22 11:58:19 -2458.446045 0.0173 FIRE: 23 11:58:19 -2458.446140 0.0182 FIRE: 24 11:58:19 -2458.446294 0.0164 FIRE: 25 11:58:19 -2458.446492 0.0120 FIRE: 26 11:58:19 -2458.446670 0.0052 FIRE: 27 11:58:19 -2458.446748 0.0036 FIRE: 28 11:58:19 -2458.446760 0.0034 FIRE: 29 11:58:19 -2458.446781 0.0030 FIRE: 30 11:58:19 -2458.446809 0.0026 FIRE: 31 11:58:19 -2458.446840 0.0022 FIRE: 32 11:58:19 -2458.446869 0.0017 FIRE: 33 11:58:19 -2458.446893 0.0013 FIRE: 34 11:58:19 -2458.446911 0.0010 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102428 Iterations: 340 Function evaluations: 621 Current VFE: 1.10242755566 Energy of Supercell: -2462.39997816 Unrelaxed Cell Volume: 14778.274318 Current Relaxed Cell Volume: 14772.8700084 Current Relaxation Volume: 5.40430964692 Current Cell: [[2.45370090e+01 0.00000000e+00 0.00000000e+00] [3.34786136e-05 2.45370086e+01 0.00000000e+00] [2.49532069e-05 5.65834849e-05 2.45370099e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:58:34 -2458.447551 0.0015 FIRE: 1 11:58:34 -2458.447553 0.0014 FIRE: 2 11:58:34 -2458.447556 0.0012 FIRE: 3 11:58:34 -2458.447561 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102417 Iterations: 223 Function evaluations: 450 Current VFE: 1.10241701385 Energy of Supercell: -2462.39997816 Unrelaxed Cell Volume: 14778.274318 Current Relaxed Cell Volume: 14772.8687126 Current Relaxation Volume: 5.40560540685 Current Cell: [[ 2.45370079e+01 0.00000000e+00 0.00000000e+00] [ 3.49058631e-06 2.45370079e+01 0.00000000e+00] [-2.23501582e-06 -2.91556960e-07 2.45370097e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 11:58:44 -2458.447561 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102417 Iterations: 115 Function evaluations: 296 Step Time Energy fmax FIRE: 0 11:58:52 -2458.447561 0.0009 FIRE: 1 11:58:52 -2458.447562 0.0009 FIRE: 2 11:58:52 -2458.447565 0.0007 FIRE: 3 11:58:52 -2458.447568 0.0007 FIRE: 4 11:58:52 -2458.447572 0.0007 FIRE: 5 11:58:52 -2458.447576 0.0006 FIRE: 6 11:58:52 -2458.447580 0.0005 FIRE: 7 11:58:52 -2458.447584 0.0004 FIRE: 8 11:58:52 -2458.447586 0.0005 FIRE: 9 11:58:52 -2458.447589 0.0006 FIRE: 10 11:58:52 -2458.447589 0.0005 FIRE: 11 11:58:52 -2458.447589 0.0005 FIRE: 12 11:58:52 -2458.447589 0.0005 FIRE: 13 11:58:52 -2458.447590 0.0005 FIRE: 14 11:58:52 -2458.447590 0.0004 FIRE: 15 11:58:52 -2458.447590 0.0004 FIRE: 16 11:58:52 -2458.447590 0.0003 FIRE: 17 11:58:52 -2458.447590 0.0003 FIRE: 18 11:58:52 -2458.447590 0.0002 FIRE: 19 11:58:52 -2458.447590 0.0001 Optimization terminated successfully. Current function value: 1.102388 Iterations: 169 Function evaluations: 412 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.10238796095 Vacancy Formation Energy (unrelaxed): 1.13877189745 Unrelaxed Cell Volume: 14778.274318 Relaxed Cell Volume: 14772.8687126 Relaxation Volume: 5.40560540685 Relaxed Cell Vector: [24.53701005680171, 3.5311829248872603e-06, 24.537006679632462, -2.2842280440771013e-06, -2.9455505954167295e-07, 24.53700732969053] Unrelaxed Cell Vector: [24.54000091554, 0.0, 24.54000091554, 0.0, 0.0, 24.54000091554] Relaxed Cell: [[ 2.45370101e+01 0.00000000e+00 0.00000000e+00] [ 3.53118292e-06 2.45370067e+01 0.00000000e+00] [-2.28422804e-06 -2.94555060e-07 2.45370073e+01]] Unrelaxed Cell: [[24.54000092 0. 0. ] [ 0. 24.54000092 0. ] [ 0. 0. 24.54000092]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1387718974478958, 1.1387718974610834, 1.1387718974451673] Formation Energy By Size: [1.1019751872063352, 1.102261100789292, 1.1023879609474534] Relaxation Volume By Size: [5.401530159412687, 5.412298561777789, 5.405605406851464] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.1387719 1.1387719] Fitting Results: (array([ 1.13877190e+00, -1.72955208e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.10197519 1.1022611 ] Fitting Results: (array([ 1.10256108, -0.03749686]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [5.40153016 5.41229856] Fitting Results: (array([ 5.42359656, -1.41224949]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.1387719 1.1387719] Fitting Results: (array([1.13877190e+00, 4.72233776e-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: [1.1022611 1.10238796] Fitting Results: (array([ 1.10256222, -0.03763983]), 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: [5.41229856 5.40560541] Fitting Results: (array([5.39641151, 1.98588113]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.1387719 1.1387719 1.1387719] Fitting Results: (array([ 1.13877190e+00, -8.88334887e-11]), array([1.44394296e-22]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.10197519 1.1022611 1.10238796] Fitting Results: (array([ 1.10256158, -0.03753322]), array([7.08964274e-14]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [5.40153016 5.41229856 5.40560541] Fitting Results: (array([ 5.41164028, -0.54811189]), array([4.00545883e-05]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.1387719 1.1387719 1.1387719] Fitting Results: (array([ 1.13877190e+00, 3.27047365e-08, -1.13847755e-07]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.10197519 1.1022611 1.10238796] Fitting Results: (array([ 1.10256314, -0.03825987, 0.00252268]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [5.40153016 5.41229856 5.40560541] Fitting Results: (array([ 5.37444744, 16.72377618, -59.96192769]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.1387719 1.1387719 1.1387719] Fitting Results: (array([ 1.13877190e+00, 1.72197902e-08, -2.20068414e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.10197519 1.1022611 1.10238796] Fitting Results: (array([ 1.10256287, -0.03791675, 0.00487635]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [5.40153016 5.41229856 5.40560541] Fitting Results: (array([ 5.38084406, 8.56808407, -115.90677723]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.1387719 1.1387719 1.1387719] Fitting Results: (array([ 1.13877190e+00, 1.21332550e-08, -5.86785116e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.10197519 1.1022611 1.10238796] Fitting Results: (array([ 1.1025627 , -0.03780404, 0.01300218]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [5.40153016 5.41229856 5.40560541] Fitting Results: (array([ 5.38496518, 5.88908127, -309.05103767]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([1.138771897474919, 1.1387718974233048]) list([1.1387718974522185]) list([1.1387718973816023]) list([1.1387718973937473]) list([1.1387718974015713])] Formation Energy Fits By Size: [list([1.1025610756960003, 1.1025622194064666]) list([1.1025615787124612]) list([1.1025631434639291]) list([1.102562874349691]) list([1.1025627009687675])] Relaxation Volume Fits By Size: [list([5.423596557701828, 5.3964115127218975]) list([5.411640275476526]) list([5.374447436645396]) list([5.380844057905143]) list([5.384965177993503])] [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" 1.1387718974233048 "source-unit" "eV" "source-std-uncert-value" 2.9052903300937856e-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" [ "fcc" ] } "host-a" { "source-value" 4.09000015259 "source-unit" "angstrom" } "host-b" { "source-value" 4.09000015259 "source-unit" "angstrom" } "host-c" { "source-value" 4.09000015259 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.8499999747210336 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.09000015259 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.09000015259 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.09000015259 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ag" ] } } { "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" 1.1025622194064666 "source-unit" "eV" "source-std-uncert-value" 2.906759488512934e-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" [ "fcc" ] } "host-a" { "source-value" 4.09000015259 "source-unit" "angstrom" } "host-b" { "source-value" 4.09000015259 "source-unit" "angstrom" } "host-c" { "source-value" 4.09000015259 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.8499999747210336 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.09000015259 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.09000015259 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.09000015259 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.3964115127218975 "source-unit" "angstrom^3" "source-std-uncert-value" 0.02197868149822358 } "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" [ "fcc" ] } "host-a" { "source-value" 4.09000015259 "source-unit" "angstrom" } "host-b" { "source-value" 4.09000015259 "source-unit" "angstrom" } "host-c" { "source-value" 4.09000015259 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } } ]