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: Co hcp Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 [2.4837209157161677, 4.052235041459857] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.41860458 0. 0. ] [-6.20930229 10.75482704 0. ] [ 0. 0. 20.26117521]] Unrelaxed Cell Vector: [12.418604578580839, -6.209302289290419, 10.754827044604749, 0.0, 0.0, 20.26117520729929] Unrelaxed Cell Energy: -458.9590615574208 Energy of Unrelaxed Cell With Vacancy: -458.9590615574208 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:24:53 -455.287389* 0.2245 FIRE: 1 15:24:55 -455.293447* 0.1870 FIRE: 2 15:24:56 -455.301612* 0.1192 FIRE: 3 15:24:56 -455.306966* 0.0408 FIRE: 4 15:24:57 -455.307479* 0.0541 FIRE: 5 15:24:57 -455.307707* 0.0507 FIRE: 6 15:24:57 -455.308112* 0.0441 FIRE: 7 15:24:58 -455.308605* 0.0350 FIRE: 8 15:24:58 -455.309082* 0.0281 FIRE: 9 15:24:59 -455.309443* 0.0200 FIRE: 10 15:25:00 -455.309626* 0.0112 FIRE: 11 15:25:00 -455.309635* 0.0158 FIRE: 12 15:25:01 -455.309639* 0.0156 FIRE: 13 15:25:02 -455.309647* 0.0153 FIRE: 14 15:25:03 -455.309658* 0.0147 FIRE: 15 15:25:04 -455.309672* 0.0140 FIRE: 16 15:25:05 -455.309688* 0.0132 FIRE: 17 15:25:07 -455.309706* 0.0122 FIRE: 18 15:25:09 -455.309724* 0.0111 FIRE: 19 15:25:11 -455.309743* 0.0097 FIRE: 20 15:25:11 -455.309764* 0.0081 FIRE: 21 15:25:12 -455.309783* 0.0062 FIRE: 22 15:25:14 -455.309800* 0.0041 FIRE: 23 15:25:16 -455.309813* 0.0047 FIRE: 24 15:25:17 -455.309823* 0.0053 FIRE: 25 15:25:18 -455.309832* 0.0054 FIRE: 26 15:25:20 -455.309842* 0.0056 FIRE: 27 15:25:21 -455.309854* 0.0057 FIRE: 28 15:25:22 -455.309866* 0.0049 FIRE: 29 15:25:24 -455.309875* 0.0037 FIRE: 30 15:25:26 -455.309875* 0.0030 FIRE: 31 15:25:29 -455.309876* 0.0029 FIRE: 32 15:25:29 -455.309877* 0.0028 FIRE: 33 15:25:30 -455.309878* 0.0027 FIRE: 34 15:25:33 -455.309880* 0.0025 FIRE: 35 15:25:36 -455.309882* 0.0024 FIRE: 36 15:25:38 -455.309884* 0.0022 FIRE: 37 15:25:41 -455.309886* 0.0019 FIRE: 38 15:25:41 -455.309887* 0.0016 FIRE: 39 15:25:43 -455.309889* 0.0013 FIRE: 40 15:25:46 -455.309890* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.813296 Iterations: 305 Function evaluations: 574 Current VFE: 1.813295892752933 Energy of Supercell: -458.9590615574208 Unrelaxed Cell Volume: 2706.081433719268 Current Relaxed Cell Volume: 2705.688550808503 Current Relaxation Volume: 0.3928829107649108 Current Cell: [[ 1.24180421e+01 0.00000000e+00 0.00000000e+00] [-6.20902099e+00 1.07543399e+01 0.00000000e+00] [-3.96985560e-07 4.62496892e-07 2.02600689e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:31:53 -455.309929* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.813296 Iterations: 170 Function evaluations: 353 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:34:09 -455.309929* 0.0009 FIRE: 1 15:34:09 -455.309930* 0.0008 FIRE: 2 15:34:09 -455.309930* 0.0006 FIRE: 3 15:34:10 -455.309931* 0.0004 FIRE: 4 15:34:10 -455.309931* 0.0004 FIRE: 5 15:34:10 -455.309931* 0.0004 FIRE: 6 15:34:11 -455.309932* 0.0003 FIRE: 7 15:34:11 -455.309932* 0.0003 FIRE: 8 15:34:11 -455.309932* 0.0003 FIRE: 9 15:34:12 -455.309932* 0.0003 FIRE: 10 15:34:12 -455.309932* 0.0003 FIRE: 11 15:34:12 -455.309932* 0.0003 FIRE: 12 15:34:13 -455.309932* 0.0002 FIRE: 13 15:34:13 -455.309932* 0.0002 FIRE: 14 15:34:14 -455.309932* 0.0001 FIRE: 15 15:34:14 -455.309932* 0.0001 FIRE: 16 15:34:14 -455.309932* 0.0001 FIRE: 17 15:34:15 -455.309932* 0.0001 FIRE: 18 15:34:15 -455.309932* 0.0001 FIRE: 19 15:34:15 -455.309932* 0.0001 FIRE: 20 15:34:16 -455.309932* 0.0001 Optimization terminated successfully. Current function value: 1.813293 Iterations: 211 Function evaluations: 467 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.8132934475606248 Vacancy Formation Energy (unrelaxed): 1.8358362462297464 Unrelaxed Cell Volume: 2706.081433719268 Relaxed Cell Volume: 2705.688550808503 Relaxation Volume: 0.3928829107649108 Relaxed Cell Vector: [12.418045020260823, -6.209022920274354, 10.75434228557862, -4.076458340076287e-07, 4.611575911226451e-07, 20.260062100666538] Unrelaxed Cell Vector: [12.418604578580839, -6.209302289290419, 10.754827044604749, 0.0, 0.0, 20.26117520729929] Relaxed Cell: [[ 1.24180450e+01 0.00000000e+00 0.00000000e+00] [-6.20902292e+00 1.07543423e+01 0.00000000e+00] [-4.07645834e-07 4.61157591e-07 2.02600621e+01]] Unrelaxed Cell: [[12.41860458 0. 0. ] [-6.20930229 10.75482704 0. ] [ 0. 0. 20.26117521]] Supercell Size: 6 Unrelaxed Cell: [[14.90232549 0. 0. ] [-7.45116275 12.90579245 0. ] [ 0. 0. 24.31341025]] Unrelaxed Cell Vector: [14.902325494297006, -7.451162747148503, 12.905792453525699, 0.0, 0.0, 24.313410248759144] Unrelaxed Cell Energy: -793.0812583712298 Energy of Unrelaxed Cell With Vacancy: -793.0812583712298 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:37:14 -789.409586* 0.2245 FIRE: 1 15:37:14 -789.415644* 0.1870 FIRE: 2 15:37:15 -789.423812* 0.1193 FIRE: 3 15:37:15 -789.429173* 0.0407 FIRE: 4 15:37:15 -789.429715* 0.0542 FIRE: 5 15:37:16 -789.429947* 0.0508 FIRE: 6 15:37:16 -789.430361* 0.0441 FIRE: 7 15:37:16 -789.430867* 0.0347 FIRE: 8 15:37:17 -789.431361* 0.0276 FIRE: 9 15:37:17 -789.431744* 0.0200 FIRE: 10 15:37:17 -789.431955* 0.0118 FIRE: 11 15:37:18 -789.431995* 0.0156 FIRE: 12 15:37:18 -789.432000* 0.0154 FIRE: 13 15:37:18 -789.432009* 0.0150 FIRE: 14 15:37:19 -789.432021* 0.0145 FIRE: 15 15:37:19 -789.432037* 0.0138 FIRE: 16 15:37:19 -789.432056* 0.0130 FIRE: 17 15:37:20 -789.432077* 0.0120 FIRE: 18 15:37:20 -789.432098* 0.0109 FIRE: 19 15:37:20 -789.432122* 0.0096 FIRE: 20 15:37:21 -789.432147* 0.0080 FIRE: 21 15:37:21 -789.432172* 0.0063 FIRE: 22 15:37:21 -789.432196* 0.0064 FIRE: 23 15:37:22 -789.432217* 0.0065 FIRE: 24 15:37:22 -789.432236* 0.0064 FIRE: 25 15:37:23 -789.432253* 0.0059 FIRE: 26 15:37:23 -789.432271* 0.0049 FIRE: 27 15:37:23 -789.432288* 0.0045 FIRE: 28 15:37:24 -789.432303* 0.0036 FIRE: 29 15:37:24 -789.432310* 0.0025 FIRE: 30 15:37:24 -789.432310* 0.0025 FIRE: 31 15:37:25 -789.432310* 0.0024 FIRE: 32 15:37:25 -789.432311* 0.0022 FIRE: 33 15:37:25 -789.432312* 0.0021 FIRE: 34 15:37:26 -789.432314* 0.0019 FIRE: 35 15:37:26 -789.432315* 0.0017 FIRE: 36 15:37:26 -789.432316* 0.0014 FIRE: 37 15:37:27 -789.432318* 0.0011 FIRE: 38 15:37:27 -789.432319* 0.0011 FIRE: 39 15:37:28 -789.432321* 0.0010 FIRE: 40 15:37:28 -789.432323* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.813077 Iterations: 277 Function evaluations: 529 Current VFE: 1.8130766045212567 Energy of Supercell: -793.0812583712298 Unrelaxed Cell Volume: 4676.108717466899 Current Relaxed Cell Volume: 4675.713554321106 Current Relaxation Volume: 0.3951631457930489 Current Cell: [[ 1.49019246e+01 0.00000000e+00 0.00000000e+00] [-7.45096242e+00 1.29054455e+01 0.00000000e+00] [ 3.58225360e-06 -1.37882142e-06 2.43126632e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:40:47 -789.432346* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.813077 Iterations: 145 Function evaluations: 326 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:42:39 -789.432346* 0.0009 FIRE: 1 15:42:39 -789.432346* 0.0008 FIRE: 2 15:42:40 -789.432347* 0.0006 FIRE: 3 15:42:40 -789.432348* 0.0006 FIRE: 4 15:42:40 -789.432349* 0.0006 FIRE: 5 15:42:41 -789.432350* 0.0005 FIRE: 6 15:42:41 -789.432351* 0.0004 FIRE: 7 15:42:41 -789.432352* 0.0004 FIRE: 8 15:42:41 -789.432353* 0.0003 FIRE: 9 15:42:42 -789.432353* 0.0005 FIRE: 10 15:42:42 -789.432353* 0.0003 FIRE: 11 15:42:42 -789.432353* 0.0003 FIRE: 12 15:42:42 -789.432353* 0.0003 FIRE: 13 15:42:43 -789.432354* 0.0002 FIRE: 14 15:42:43 -789.432354* 0.0002 FIRE: 15 15:42:43 -789.432354* 0.0001 FIRE: 16 15:42:43 -789.432354* 0.0001 FIRE: 17 15:42:44 -789.432354* 0.0001 FIRE: 18 15:42:44 -789.432354* 0.0001 FIRE: 19 15:42:44 -789.432354* 0.0001 FIRE: 20 15:42:45 -789.432354* 0.0001 Optimization terminated successfully. Current function value: 1.813068 Iterations: 217 Function evaluations: 483 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.8130684629411462 Vacancy Formation Energy (unrelaxed): 1.8358362462300875 Unrelaxed Cell Volume: 4676.108717466899 Relaxed Cell Volume: 4675.713554321106 Relaxation Volume: 0.3951631457930489 Relaxed Cell Vector: [14.901926889211072, -7.45096337023589, 12.905446838337784, 3.5890057963655092e-06, -1.4107093650339034e-06, 24.312653821755887] Unrelaxed Cell Vector: [14.902325494297006, -7.451162747148503, 12.905792453525699, 0.0, 0.0, 24.313410248759144] Relaxed Cell: [[ 1.49019269e+01 0.00000000e+00 0.00000000e+00] [-7.45096337e+00 1.29054468e+01 0.00000000e+00] [ 3.58900580e-06 -1.41070937e-06 2.43126538e+01]] Unrelaxed Cell: [[14.90232549 0. 0. ] [-7.45116275 12.90579245 0. ] [ 0. 0. 24.31341025]] Supercell Size: 7 Unrelaxed Cell: [[17.38604641 0. 0. ] [-8.69302321 15.05675786 0. ] [ 0. 0. 28.36564529]] Unrelaxed Cell Vector: [17.386046410013172, -8.693023205006586, 15.056757862446648, 0.0, 0.0, 28.365645290219] Unrelaxed Cell Energy: -1259.3836649138773 Energy of Unrelaxed Cell With Vacancy: -1259.3836649138773 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:45:15 -1255.711992* 0.2245 FIRE: 1 15:45:15 -1255.718050* 0.1870 FIRE: 2 15:45:15 -1255.726218* 0.1193 FIRE: 3 15:45:16 -1255.731580* 0.0407 FIRE: 4 15:45:16 -1255.732126* 0.0542 FIRE: 5 15:45:16 -1255.732358* 0.0508 FIRE: 6 15:45:17 -1255.732773* 0.0441 FIRE: 7 15:45:17 -1255.733282* 0.0347 FIRE: 8 15:45:17 -1255.733779* 0.0274 FIRE: 9 15:45:17 -1255.734167* 0.0198 FIRE: 10 15:45:18 -1255.734384* 0.0117 FIRE: 11 15:45:18 -1255.734434* 0.0155 FIRE: 12 15:45:18 -1255.734438* 0.0153 FIRE: 13 15:45:19 -1255.734448* 0.0150 FIRE: 14 15:45:19 -1255.734461* 0.0145 FIRE: 15 15:45:19 -1255.734479* 0.0138 FIRE: 16 15:45:19 -1255.734499* 0.0130 FIRE: 17 15:45:20 -1255.734521* 0.0120 FIRE: 18 15:45:20 -1255.734544* 0.0109 FIRE: 19 15:45:20 -1255.734570* 0.0096 FIRE: 20 15:45:21 -1255.734598* 0.0080 FIRE: 21 15:45:21 -1255.734627* 0.0064 FIRE: 22 15:45:21 -1255.734655* 0.0067 FIRE: 23 15:45:22 -1255.734682* 0.0069 FIRE: 24 15:45:22 -1255.734707* 0.0070 FIRE: 25 15:45:23 -1255.734731* 0.0067 FIRE: 26 15:45:23 -1255.734756* 0.0060 FIRE: 27 15:45:23 -1255.734781* 0.0047 FIRE: 28 15:45:24 -1255.734803* 0.0031 FIRE: 29 15:45:24 -1255.734814* 0.0020 FIRE: 30 15:45:24 -1255.734810* 0.0029 FIRE: 31 15:45:25 -1255.734811* 0.0028 FIRE: 32 15:45:25 -1255.734812* 0.0027 FIRE: 33 15:45:25 -1255.734813* 0.0025 FIRE: 34 15:45:26 -1255.734815* 0.0022 FIRE: 35 15:45:26 -1255.734817* 0.0020 FIRE: 36 15:45:27 -1255.734819* 0.0016 FIRE: 37 15:45:27 -1255.734821* 0.0013 FIRE: 38 15:45:27 -1255.734823* 0.0011 FIRE: 39 15:45:28 -1255.734825* 0.0011 FIRE: 40 15:45:28 -1255.734827* 0.0012 FIRE: 41 15:45:28 -1255.734828* 0.0011 FIRE: 42 15:45:28 -1255.734830* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.812984 Iterations: 321 Function evaluations: 592 Current VFE: 1.8129842078067213 Energy of Supercell: -1259.3836649138773 Unrelaxed Cell Volume: 7425.487454125679 Current Relaxed Cell Volume: 7425.0905827417 Current Relaxation Volume: 0.3968713839785778 Current Cell: [[ 1.73857489e+01 0.00000000e+00 0.00000000e+00] [-8.69287466e+00 1.50565003e+01 0.00000000e+00] [ 3.16732308e-08 4.26288584e-08 2.83650997e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:48:21 -1255.734844* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.812984 Iterations: 156 Function evaluations: 337 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:52 -1255.734844* 0.0008 FIRE: 1 15:49:53 -1255.734845* 0.0006 FIRE: 2 15:49:53 -1255.734845* 0.0004 FIRE: 3 15:49:53 -1255.734846* 0.0004 FIRE: 4 15:49:53 -1255.734846* 0.0005 FIRE: 5 15:49:54 -1255.734847* 0.0005 FIRE: 6 15:49:54 -1255.734848* 0.0004 FIRE: 7 15:49:54 -1255.734848* 0.0002 FIRE: 8 15:49:54 -1255.734849* 0.0003 FIRE: 9 15:49:55 -1255.734849* 0.0004 FIRE: 10 15:49:55 -1255.734850* 0.0003 FIRE: 11 15:49:55 -1255.734850* 0.0002 FIRE: 12 15:49:55 -1255.734850* 0.0002 FIRE: 13 15:49:55 -1255.734850* 0.0001 FIRE: 14 15:49:56 -1255.734850* 0.0001 FIRE: 15 15:49:56 -1255.734850* 0.0001 FIRE: 16 15:49:56 -1255.734850* 0.0001 FIRE: 17 15:49:56 -1255.734850* 0.0001 FIRE: 18 15:49:57 -1255.734850* 0.0001 FIRE: 19 15:49:57 -1255.734850* 0.0001 FIRE: 20 15:49:57 -1255.734850* 0.0000 Optimization terminated successfully. Current function value: 1.812979 Iterations: 207 Function evaluations: 476 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.8129787405662228 Vacancy Formation Energy (unrelaxed): 1.8358362462336117 Unrelaxed Cell Volume: 7425.487454125679 Relaxed Cell Volume: 7425.0905827417 Relaxation Volume: 0.3968713839785778 Relaxed Cell Vector: [17.385750073789232, -8.692875241101536, 15.056501496377377, 3.2561623982611615e-08, 4.270115655117526e-08, 28.36509577870889] Unrelaxed Cell Vector: [17.386046410013172, -8.693023205006586, 15.056757862446648, 0.0, 0.0, 28.365645290219] Relaxed Cell: [[ 1.73857501e+01 0.00000000e+00 0.00000000e+00] [-8.69287524e+00 1.50565015e+01 0.00000000e+00] [ 3.25616240e-08 4.27011566e-08 2.83650958e+01]] Unrelaxed Cell: [[17.38604641 0. 0. ] [-8.69302321 15.05675786 0. ] [ 0. 0. 28.36564529]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8358362462297464, 1.8358362462300875, 1.8358362462336117] Formation Energy By Size: [1.8132934475606248, 1.8130684629411462, 1.8129787405662228] Relaxation Volume By Size: [0.3928829107649108, 0.3951631457930489, 0.3968713839785778] [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: [1.83583625 1.83583625] Fitting Results: (array([ 1.83583625e+00, -1.01089800e-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: [1.81329345 1.81306846] Fitting Results: (array([1.81275942, 0.06675368]), 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: [0.39288291 0.39516315] Fitting Results: (array([ 0.39829534, -0.67655325]), 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: [1.83583625 1.83583625] Fitting Results: (array([ 1.83583625e+00, -2.05593006e-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: [1.81306846 1.81297874] Fitting Results: (array([1.81282614, 0.05234135]), 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: [0.39516315 0.39687138] Fitting Results: (array([ 0.39977673, -0.99653504]), 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: [1.83583625 1.83583625 1.83583625] Fitting Results: (array([ 1.83583625e+00, -6.68540314e-10]), array([3.17689475e-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: [1.81329345 1.81306846 1.81297874] Fitting Results: (array([1.81278933, 0.0625703 ]), array([1.72681217e-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: [0.39288291 0.39516315 0.39687138] Fitting Results: (array([ 0.39895944, -0.76943244]), array([8.51191508e-08]), 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: [1.83583625 1.83583625 1.83583625] Fitting Results: (array([ 1.83583625e+00, -1.25403582e-08, 5.06097241e-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: [1.81329345 1.81306846 1.81297874] Fitting Results: (array([ 1.81289609, -0.02495596, 0.37312565]), 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: [0.39288291 0.39516315 0.39687138] Fitting Results: (array([ 0.40132981, -2.71268591, 8.28411649]), 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: [1.83583625 1.83583625 1.83583625] Fitting Results: (array([ 1.83583625e+00, -6.83866075e-09, 1.18642169e-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: [1.81329345 1.81306846 1.81297874] Fitting Results: (array([1.8128769 , 0.01708042, 0.87470219]), 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: [0.39288291 0.39516315 0.39687138] Fitting Results: (array([ 0.40090365, -1.77939638, 19.42009303]), 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: [1.83583625 1.83583625 1.83583625] Fitting Results: (array([ 1.83583625e+00, -4.95681211e-09, 3.84468428e-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: [1.81329345 1.81306846 1.81297874] Fitting Results: (array([1.8128644 , 0.03095455, 2.83453496]), 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: [0.39288291 0.39516315 0.39687138] Fitting Results: (array([ 0.40062616, -1.47136362, 62.9321993 ]), 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: [[1.835836246230556, 1.8358362462396058], [1.8358362462346134], [1.8358362462490938], [1.8358362462464906], [1.835836246244796]] Formation Energy Fits By Size: [[1.8127594181341704, 1.8128261418813134], [1.8127893302279958], [1.8128960941968673], [1.8128768995031503], [1.8128644009106398]] Relaxation Volume Fits By Size: [[0.39829533676576623, 0.3997767339634144], [0.39895944353233237], [0.4013298116706261], [0.4009036520692954], [0.400626158962066]] [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" 1.8358362462396058 "source-unit" "eV" "source-std-uncert-value" 5.467240498554976e-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" [ "hcp" ] } "host-a" { "source-value" 2.4837209157161677 "source-unit" "angstrom" } "host-b" { "source-value" 2.4837209157161677 "source-unit" "angstrom" } "host-c" { "source-value" 4.052235041459857 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.8358362462298674 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.4837209157161677 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.4837209157161677 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.052235041459857 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "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" 1.8128261418813134 "source-unit" "eV" "source-std-uncert-value" 7.016564095063669e-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" [ "hcp" ] } "host-a" { "source-value" 2.4837209157161677 "source-unit" "angstrom" } "host-b" { "source-value" 2.4837209157161677 "source-unit" "angstrom" } "host-c" { "source-value" 4.052235041459857 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.8358362462298674 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.4837209157161677 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.4837209157161677 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.052235041459857 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.3997767339634144 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0015534485360229307 } "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" [ "hcp" ] } "host-a" { "source-value" 2.4837209157161677 "source-unit" "angstrom" } "host-b" { "source-value" 2.4837209157161677 "source-unit" "angstrom" } "host-c" { "source-value" 4.052235041459857 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } } ]