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: Mo bcc SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 [3.17069959640503] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.85349798 0. 0. ] [ 0. 15.85349798 0. ] [ 0. 0. 15.85349798]] Unrelaxed Cell Vector: [15.85349798202515, 0.0, 15.85349798202515, 0.0, 0.0, 15.85349798202515] Unrelaxed Cell Energy: -2712.9666215690827 Energy of Unrelaxed Cell With Vacancy: -2712.9666215690827 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:29 -2698.952154* 0.2957 FIRE: 1 13:46:29 -2698.965118* 0.2655 FIRE: 2 13:46:29 -2698.985710* 0.2082 FIRE: 3 13:46:29 -2699.005713* 0.1303 FIRE: 4 13:46:29 -2699.017829* 0.0410 FIRE: 5 13:46:29 -2699.019472* 0.0446 FIRE: 6 13:46:29 -2699.019755* 0.0429 FIRE: 7 13:46:29 -2699.020281* 0.0396 FIRE: 8 13:46:29 -2699.020976* 0.0347 FIRE: 9 13:46:29 -2699.021743* 0.0286 FIRE: 10 13:46:29 -2699.022480* 0.0214 FIRE: 11 13:46:29 -2699.023090* 0.0134 FIRE: 12 13:46:29 -2699.023505* 0.0097 FIRE: 13 13:46:29 -2699.023704* 0.0073 FIRE: 14 13:46:29 -2699.023666* 0.0129 FIRE: 15 13:46:29 -2699.023674* 0.0127 FIRE: 16 13:46:29 -2699.023689* 0.0124 FIRE: 17 13:46:29 -2699.023711* 0.0119 FIRE: 18 13:46:29 -2699.023738* 0.0114 FIRE: 19 13:46:29 -2699.023769* 0.0106 FIRE: 20 13:46:29 -2699.023802* 0.0098 FIRE: 21 13:46:29 -2699.023836* 0.0088 FIRE: 22 13:46:29 -2699.023870* 0.0076 FIRE: 23 13:46:30 -2699.023904* 0.0062 FIRE: 24 13:46:30 -2699.023933* 0.0045 FIRE: 25 13:46:30 -2699.023952* 0.0025 FIRE: 26 13:46:30 -2699.023958* 0.0032 FIRE: 27 13:46:30 -2699.023958* 0.0031 FIRE: 28 13:46:30 -2699.023959* 0.0031 FIRE: 29 13:46:30 -2699.023960* 0.0030 FIRE: 30 13:46:30 -2699.023961* 0.0029 FIRE: 31 13:46:30 -2699.023962* 0.0027 FIRE: 32 13:46:30 -2699.023963* 0.0026 FIRE: 33 13:46:30 -2699.023965* 0.0024 FIRE: 34 13:46:30 -2699.023966* 0.0021 FIRE: 35 13:46:30 -2699.023968* 0.0019 FIRE: 36 13:46:30 -2699.023971* 0.0015 FIRE: 37 13:46:30 -2699.023973* 0.0011 FIRE: 38 13:46:30 -2699.023975* 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.084841 Iterations: 315 Function evaluations: 590 Current VFE: 3.084840906320096 Energy of Supercell: -2712.9666215690827 Unrelaxed Cell Volume: 3984.513522226756 Current Relaxed Cell Volume: 3979.169178258377 Current Relaxation Volume: 5.34434396837878 Current Cell: [[1.58464075e+01 0.00000000e+00 0.00000000e+00] [4.00363071e-05 1.58464065e+01 0.00000000e+00] [2.03613895e-05 3.86240300e-05 1.58464065e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:56 -2699.029914* 0.0069 FIRE: 1 13:46:56 -2699.029919* 0.0061 FIRE: 2 13:46:56 -2699.029927* 0.0046 FIRE: 3 13:46:56 -2699.029935* 0.0026 FIRE: 4 13:46:56 -2699.029941* 0.0011 FIRE: 5 13:46:56 -2699.029943* 0.0013 FIRE: 6 13:46:56 -2699.029943* 0.0013 FIRE: 7 13:46:56 -2699.029943* 0.0011 FIRE: 8 13:46:57 -2699.029943* 0.0010 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.084812 Iterations: 349 Function evaluations: 637 Current VFE: 3.0848116001106973 Energy of Supercell: -2712.9666215690827 Unrelaxed Cell Volume: 3984.513522226756 Current Relaxed Cell Volume: 3979.1504104383766 Current Relaxation Volume: 5.3631117883792285 Current Cell: [[1.58463818e+01 0.00000000e+00 0.00000000e+00] [1.17354646e-05 1.58463825e+01 0.00000000e+00] [3.44056588e-05 5.29180483e-06 1.58463814e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:47:21 -2699.029943* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.084812 Iterations: 236 Function evaluations: 464 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:47:36 -2699.029943* 0.0009 FIRE: 1 13:47:36 -2699.029944* 0.0008 FIRE: 2 13:47:36 -2699.029944* 0.0005 FIRE: 3 13:47:36 -2699.029945* 0.0002 FIRE: 4 13:47:36 -2699.029945* 0.0004 FIRE: 5 13:47:36 -2699.029945* 0.0006 FIRE: 6 13:47:36 -2699.029945* 0.0006 FIRE: 7 13:47:36 -2699.029945* 0.0006 FIRE: 8 13:47:36 -2699.029945* 0.0005 FIRE: 9 13:47:36 -2699.029945* 0.0004 FIRE: 10 13:47:36 -2699.029945* 0.0003 FIRE: 11 13:47:36 -2699.029945* 0.0002 FIRE: 12 13:47:36 -2699.029945* 0.0001 FIRE: 13 13:47:36 -2699.029945* 0.0001 FIRE: 14 13:47:36 -2699.029945* 0.0001 FIRE: 15 13:47:36 -2699.029945* 0.0001 FIRE: 16 13:47:36 -2699.029945* 0.0001 FIRE: 17 13:47:36 -2699.029945* 0.0001 FIRE: 18 13:47:36 -2699.029945* 0.0001 FIRE: 19 13:47:36 -2699.029945* 0.0001 FIRE: 20 13:47:36 -2699.029945* 0.0001 Optimization terminated successfully. Current function value: 3.084810 Iterations: 287 Function evaluations: 576 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.0848101271571977 Vacancy Formation Energy (unrelaxed): 3.1626015254273625 Unrelaxed Cell Volume: 3984.513522226756 Relaxed Cell Volume: 3979.1504104383766 Relaxation Volume: 5.3631117883792285 Relaxed Cell Vector: [15.846383708658468, 2.3439839531539385e-06, 15.846383713174713, 5.078176047222439e-07, 9.756734874956475e-06, 15.846383776295703] Unrelaxed Cell Vector: [15.85349798202515, 0.0, 15.85349798202515, 0.0, 0.0, 15.85349798202515] Relaxed Cell: [[1.58463837e+01 0.00000000e+00 0.00000000e+00] [2.34398395e-06 1.58463837e+01 0.00000000e+00] [5.07817605e-07 9.75673487e-06 1.58463838e+01]] Unrelaxed Cell: [[15.85349798 0. 0. ] [ 0. 15.85349798 0. ] [ 0. 0. 15.85349798]] Supercell Size: 6 Unrelaxed Cell: [[19.02419758 0. 0. ] [ 0. 19.02419758 0. ] [ 0. 0. 19.02419758]] Unrelaxed Cell Vector: [19.024197578430183, 0.0, 19.024197578430183, 0.0, 0.0, 19.024197578430183] Unrelaxed Cell Energy: -4688.006322071398 Energy of Unrelaxed Cell With Vacancy: -4688.006322071398 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:07 -4673.991854* 0.2957 FIRE: 1 13:48:07 -4674.004820* 0.2655 FIRE: 2 13:48:07 -4674.025417* 0.2082 FIRE: 3 13:48:07 -4674.045437* 0.1303 FIRE: 4 13:48:08 -4674.057615* 0.0411 FIRE: 5 13:48:08 -4674.059486* 0.0443 FIRE: 6 13:48:08 -4674.059795* 0.0425 FIRE: 7 13:48:08 -4674.060374* 0.0392 FIRE: 8 13:48:08 -4674.061147* 0.0342 FIRE: 9 13:48:08 -4674.062013* 0.0280 FIRE: 10 13:48:08 -4674.062866* 0.0206 FIRE: 11 13:48:08 -4674.063606* 0.0143 FIRE: 12 13:48:08 -4674.064156* 0.0108 FIRE: 13 13:48:08 -4674.064503* 0.0077 FIRE: 14 13:48:08 -4674.064607* 0.0142 FIRE: 15 13:48:08 -4674.064616* 0.0140 FIRE: 16 13:48:08 -4674.064634* 0.0137 FIRE: 17 13:48:08 -4674.064660* 0.0133 FIRE: 18 13:48:08 -4674.064693* 0.0127 FIRE: 19 13:48:09 -4674.064732* 0.0119 FIRE: 20 13:48:09 -4674.064774* 0.0111 FIRE: 21 13:48:09 -4674.064818* 0.0101 FIRE: 22 13:48:09 -4674.064867* 0.0090 FIRE: 23 13:48:09 -4674.064920* 0.0076 FIRE: 24 13:48:09 -4674.064972* 0.0059 FIRE: 25 13:48:09 -4674.065022* 0.0040 FIRE: 26 13:48:09 -4674.065065* 0.0033 FIRE: 27 13:48:09 -4674.065100* 0.0040 FIRE: 28 13:48:09 -4674.065128* 0.0051 FIRE: 29 13:48:09 -4674.065151* 0.0055 FIRE: 30 13:48:09 -4674.065170* 0.0050 FIRE: 31 13:48:09 -4674.065183* 0.0046 FIRE: 32 13:48:09 -4674.065181* 0.0038 FIRE: 33 13:48:09 -4674.065182* 0.0037 FIRE: 34 13:48:09 -4674.065184* 0.0035 FIRE: 35 13:48:10 -4674.065186* 0.0033 FIRE: 36 13:48:10 -4674.065189* 0.0030 FIRE: 37 13:48:10 -4674.065192* 0.0026 FIRE: 38 13:48:10 -4674.065195* 0.0022 FIRE: 39 13:48:10 -4674.065198* 0.0017 FIRE: 40 13:48:10 -4674.065201* 0.0012 FIRE: 41 13:48:10 -4674.065203* 0.0007 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.085799 Iterations: 375 Function evaluations: 673 Current VFE: 3.0857985465800084 Energy of Supercell: -4688.006322071398 Unrelaxed Cell Volume: 6885.239366407827 Current Relaxed Cell Volume: 6879.887269133458 Current Relaxation Volume: 5.352097274369044 Current Cell: [[1.90192677e+01 0.00000000e+00 0.00000000e+00] [3.14182776e-05 1.90192664e+01 0.00000000e+00] [3.16343631e-05 3.60278328e-05 1.90192667e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:52 -4674.068657* 0.0030 FIRE: 1 13:48:52 -4674.068658* 0.0026 FIRE: 2 13:48:52 -4674.068661* 0.0018 FIRE: 3 13:48:52 -4674.068663* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.085793 Iterations: 357 Function evaluations: 657 Current VFE: 3.0857929243011313 Energy of Supercell: -4688.006322071398 Unrelaxed Cell Volume: 6885.239366407827 Current Relaxed Cell Volume: 6879.883060126925 Current Relaxation Volume: 5.356306280902572 Current Cell: [[ 1.90192630e+01 0.00000000e+00 0.00000000e+00] [-5.93159083e-07 1.90192633e+01 0.00000000e+00] [ 4.07914415e-08 1.34160110e-07 1.90192630e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:33 -4674.068663* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.085793 Iterations: 112 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:50 -4674.068663* 0.0008 FIRE: 1 13:49:50 -4674.068663* 0.0007 FIRE: 2 13:49:50 -4674.068664* 0.0005 FIRE: 3 13:49:50 -4674.068664* 0.0003 FIRE: 4 13:49:50 -4674.068665* 0.0003 FIRE: 5 13:49:50 -4674.068665* 0.0003 FIRE: 6 13:49:50 -4674.068665* 0.0004 FIRE: 7 13:49:50 -4674.068665* 0.0004 FIRE: 8 13:49:50 -4674.068665* 0.0004 FIRE: 9 13:49:50 -4674.068665* 0.0004 FIRE: 10 13:49:50 -4674.068665* 0.0004 FIRE: 11 13:49:50 -4674.068665* 0.0003 FIRE: 12 13:49:51 -4674.068665* 0.0003 FIRE: 13 13:49:51 -4674.068665* 0.0002 FIRE: 14 13:49:51 -4674.068665* 0.0001 FIRE: 15 13:49:51 -4674.068666* 0.0001 FIRE: 16 13:49:51 -4674.068666* 0.0000 FIRE: 17 13:49:51 -4674.068666* 0.0001 FIRE: 18 13:49:51 -4674.068666* 0.0001 FIRE: 19 13:49:51 -4674.068666* 0.0001 FIRE: 20 13:49:51 -4674.068666* 0.0001 Optimization terminated successfully. Current function value: 3.085790 Iterations: 169 Function evaluations: 413 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.085790076570447 Vacancy Formation Energy (unrelaxed): 3.1626015254278173 Unrelaxed Cell Volume: 6885.239366407827 Relaxed Cell Volume: 6879.883060126925 Relaxation Volume: 5.356306280902572 Relaxed Cell Vector: [19.019262019657987, -5.81297147868887e-07, 19.019262235241985, 4.19189707175018e-08, 1.3702423523266749e-07, 19.019261966306107] Unrelaxed Cell Vector: [19.024197578430183, 0.0, 19.024197578430183, 0.0, 0.0, 19.024197578430183] Relaxed Cell: [[ 1.90192620e+01 0.00000000e+00 0.00000000e+00] [-5.81297148e-07 1.90192622e+01 0.00000000e+00] [ 4.19189707e-08 1.37024235e-07 1.90192620e+01]] Unrelaxed Cell: [[19.02419758 0. 0. ] [ 0. 19.02419758 0. ] [ 0. 0. 19.02419758]] Supercell Size: 7 Unrelaxed Cell: [[22.19489717 0. 0. ] [ 0. 22.19489717 0. ] [ 0. 0. 22.19489717]] Unrelaxed Cell Vector: [22.194897174835212, 0.0, 22.194897174835212, 0.0, 0.0, 22.194897174835212] Unrelaxed Cell Energy: -7444.380409585699 Energy of Unrelaxed Cell With Vacancy: -7444.380409585699 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:18 -7430.365942* 0.2957 FIRE: 1 13:50:18 -7430.378907* 0.2655 FIRE: 2 13:50:18 -7430.399504* 0.2082 FIRE: 3 13:50:18 -7430.419524* 0.1303 FIRE: 4 13:50:18 -7430.431702* 0.0411 FIRE: 5 13:50:18 -7430.433594* 0.0443 FIRE: 6 13:50:18 -7430.433909* 0.0425 FIRE: 7 13:50:18 -7430.434500* 0.0391 FIRE: 8 13:50:18 -7430.435291* 0.0342 FIRE: 9 13:50:18 -7430.436186* 0.0279 FIRE: 10 13:50:18 -7430.437077* 0.0206 FIRE: 11 13:50:19 -7430.437866* 0.0146 FIRE: 12 13:50:19 -7430.438480* 0.0110 FIRE: 13 13:50:19 -7430.438915* 0.0080 FIRE: 14 13:50:19 -7430.439130* 0.0144 FIRE: 15 13:50:19 -7430.439173* 0.0215 FIRE: 16 13:50:19 -7430.439192* 0.0212 FIRE: 17 13:50:19 -7430.439229* 0.0207 FIRE: 18 13:50:19 -7430.439282* 0.0198 FIRE: 19 13:50:19 -7430.439348* 0.0186 FIRE: 20 13:50:19 -7430.439423* 0.0173 FIRE: 21 13:50:19 -7430.439502* 0.0156 FIRE: 22 13:50:20 -7430.439582* 0.0138 FIRE: 23 13:50:20 -7430.439665* 0.0116 FIRE: 24 13:50:20 -7430.439747* 0.0090 FIRE: 25 13:50:20 -7430.439819* 0.0059 FIRE: 26 13:50:20 -7430.439874* 0.0032 FIRE: 27 13:50:20 -7430.439910* 0.0053 FIRE: 28 13:50:20 -7430.439931* 0.0067 FIRE: 29 13:50:20 -7430.439948* 0.0073 FIRE: 30 13:50:20 -7430.439971* 0.0082 FIRE: 31 13:50:20 -7430.440005* 0.0086 FIRE: 32 13:50:20 -7430.440039* 0.0075 FIRE: 33 13:50:21 -7430.440056* 0.0050 FIRE: 34 13:50:21 -7430.440058* 0.0048 FIRE: 35 13:50:21 -7430.440061* 0.0046 FIRE: 36 13:50:21 -7430.440065* 0.0042 FIRE: 37 13:50:21 -7430.440070* 0.0038 FIRE: 38 13:50:21 -7430.440076* 0.0032 FIRE: 39 13:50:21 -7430.440081* 0.0026 FIRE: 40 13:50:21 -7430.440085* 0.0019 FIRE: 41 13:50:21 -7430.440089* 0.0011 FIRE: 42 13:50:21 -7430.440091* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.086274 Iterations: 404 Function evaluations: 723 Current VFE: 3.0862742437175257 Energy of Supercell: -7444.380409585699 Unrelaxed Cell Volume: 10933.505104990209 Current Relaxed Cell Volume: 10928.152279731768 Current Relaxation Volume: 5.352825258440134 Current Cell: [[2.21912745e+01 0.00000000e+00 0.00000000e+00] [2.28015467e-05 2.21912745e+01 0.00000000e+00] [2.31056801e-05 7.42176428e-07 2.21912745e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:51:28 -7430.442269* 0.0020 FIRE: 1 13:51:28 -7430.442270* 0.0017 FIRE: 2 13:51:28 -7430.442271* 0.0011 FIRE: 3 13:51:28 -7430.442272* 0.0005 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.086271 Iterations: 180 Function evaluations: 382 Current VFE: 3.08627059889659 Energy of Supercell: -7444.380409585699 Unrelaxed Cell Volume: 10933.505104990209 Current Relaxed Cell Volume: 10928.149494052912 Current Relaxation Volume: 5.35561093729666 Current Cell: [[ 2.21912729e+01 0.00000000e+00 0.00000000e+00] [-2.47378848e-07 2.21912725e+01 0.00000000e+00] [ 4.60402279e-07 1.77682351e-06 2.21912725e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:04 -7430.442273* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.086271 Iterations: 103 Function evaluations: 260 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:28 -7430.442273* 0.0005 FIRE: 1 13:52:28 -7430.442273* 0.0004 FIRE: 2 13:52:28 -7430.442273* 0.0003 FIRE: 3 13:52:28 -7430.442274* 0.0003 FIRE: 4 13:52:29 -7430.442274* 0.0002 FIRE: 5 13:52:29 -7430.442275* 0.0002 FIRE: 6 13:52:29 -7430.442275* 0.0003 FIRE: 7 13:52:29 -7430.442275* 0.0003 FIRE: 8 13:52:29 -7430.442275* 0.0002 FIRE: 9 13:52:29 -7430.442275* 0.0002 FIRE: 10 13:52:29 -7430.442275* 0.0002 FIRE: 11 13:52:29 -7430.442275* 0.0002 FIRE: 12 13:52:29 -7430.442275* 0.0002 FIRE: 13 13:52:29 -7430.442275* 0.0001 FIRE: 14 13:52:29 -7430.442275* 0.0001 FIRE: 15 13:52:30 -7430.442275* 0.0001 FIRE: 16 13:52:30 -7430.442275* 0.0000 FIRE: 17 13:52:30 -7430.442275* 0.0000 FIRE: 18 13:52:30 -7430.442275* 0.0001 FIRE: 19 13:52:30 -7430.442275* 0.0001 FIRE: 20 13:52:30 -7430.442275* 0.0001 Optimization terminated successfully. Current function value: 3.086268 Iterations: 165 Function evaluations: 403 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.086267894375851 Vacancy Formation Energy (unrelaxed): 3.1626015254278173 Unrelaxed Cell Volume: 10933.505104990209 Relaxed Cell Volume: 10928.149494052912 Relaxation Volume: 5.35561093729666 Relaxed Cell Vector: [22.191272627627836, -2.517970325957939e-07, 22.191272337493565, 4.6981531582713806e-07, 1.8138503199191927e-06, 22.19127268753571] Unrelaxed Cell Vector: [22.194897174835212, 0.0, 22.194897174835212, 0.0, 0.0, 22.194897174835212] Relaxed Cell: [[ 2.21912726e+01 0.00000000e+00 0.00000000e+00] [-2.51797033e-07 2.21912723e+01 0.00000000e+00] [ 4.69815316e-07 1.81385032e-06 2.21912727e+01]] Unrelaxed Cell: [[22.19489717 0. 0. ] [ 0. 22.19489717 0. ] [ 0. 0. 22.19489717]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.1626015254273625, 3.1626015254278173, 3.1626015254278173] Formation Energy By Size: [3.0848101271571977, 3.085790076570447, 3.086267894375851] Relaxation Volume By Size: [5.3631117883792285, 5.356306280902572, 5.35561093729666] [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: [3.16260153 3.16260153] Fitting Results: (array([ 3.16260153e+00, -1.34910623e-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: [3.08481013 3.08579008] Fitting Results: (array([ 3.08713616, -0.29075422]), 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: [5.36311179 5.35630628] Fitting Results: (array([5.34695806, 2.0192165 ]), 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: [3.16260153 3.16260153] Fitting Results: (array([3.16260153e+00, 9.36849070e-19]), 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: [3.08579008 3.08626789] Fitting Results: (array([ 3.08708056, -0.27874461]), 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: [5.35630628 5.35561094] Fitting Results: (array([5.35442831, 0.40564265]), 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: [3.16260153 3.16260153 3.16260153] Fitting Results: (array([ 3.16260153e+00, -9.57276809e-11]), array([1.51237032e-26]), 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: [3.08481013 3.08579008 3.08626789] Fitting Results: (array([ 3.08711124, -0.28726826]), array([1.19904258e-10]), 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: [5.36311179 5.35630628 5.35561094] Fitting Results: (array([5.35030695, 1.55085412]), array([2.16448428e-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: [3.16260153 3.16260153 3.16260153] Fitting Results: (array([ 3.16260153e+00, 7.23387319e-10, -3.49189864e-09]), 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: [3.08481013 3.08579008 3.08626789] Fitting Results: (array([ 3.08702227, -0.21433375, -0.31092086]), 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: [5.36311179 5.35630628 5.35561094] Fitting Results: (array([ 5.36226002, -8.24840019, 41.77435704]), 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: [3.16260153 3.16260153 3.16260153] Fitting Results: (array([ 3.16260153e+00, 3.29989615e-10, -8.18590570e-09]), 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: [3.08481013 3.08579008 3.08626789] Fitting Results: (array([ 3.08703827, -0.24936213, -0.72887821]), 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: [5.36311179 5.35630628 5.35561094] Fitting Results: (array([ 5.36011102, -3.54209627, 97.92980351]), 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: [3.16260153 3.16260153 3.16260153] Fitting Results: (array([ 3.16260153e+00, 2.00148484e-10, -2.65270124e-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: [3.08481013 3.08579008 3.08626789] Fitting Results: (array([ 3.08704868, -0.26092326, -2.36198193]), 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: [5.36311179 5.35630628 5.35561094] Fitting Results: (array([ 5.35871171, -1.98877785, 317.34852668]), 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: [[3.1626015254284425, 3.1626015254278177], [3.1626015254281623], [3.1626015254271613], [3.1626015254273416], [3.1626015254274598]] Formation Energy Fits By Size: [[3.087136160929307, 3.0870805608795298], [3.087111235562001], [3.0870222705047654], [3.0870382651988857], [3.0870486801170456]] Relaxation Volume Fits By Size: [[5.3469580563467245, 5.354428305651961], [5.350306950970949], [5.3622600186332505], [5.360111021409001], [5.358711705482944]] [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" 3.1626015254278177 "source-unit" "eV" "source-std-uncert-value" 2.7045207389165512e-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" 3.17069959640503 "source-unit" "angstrom" } "host-b" { "source-value" 3.17069959640503 "source-unit" "angstrom" } "host-c" { "source-value" 3.17069959640503 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 10.851866486276357 "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" 3.17069959640503 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.17069959640503 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.17069959640503 "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" [ "Mo" ] } } { "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" 3.0870805608795298 "source-unit" "eV" "source-std-uncert-value" 5.835308237441496e-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" 3.17069959640503 "source-unit" "angstrom" } "host-b" { "source-value" 3.17069959640503 "source-unit" "angstrom" } "host-c" { "source-value" 3.17069959640503 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 10.851866486276357 "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" 3.17069959640503 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.17069959640503 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.17069959640503 "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" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.354428305651961 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007832791336064467 } "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" 3.17069959640503 "source-unit" "angstrom" } "host-b" { "source-value" 3.17069959640503 "source-unit" "angstrom" } "host-c" { "source-value" 3.17069959640503 "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" [ "Mo" ] } } ]