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: Cu fcc Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cu__MO_151002396060_004 [3.607352703809738] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.42941082 0. 0. ] [ 0. 14.42941082 0. ] [ 0. 0. 14.42941082]] Unrelaxed Cell Vector: [14.429410815238953, 0.0, 14.429410815238953, 0.0, 0.0, 14.429410815238953] Unrelaxed Cell Energy: -904.9435268100598 Energy of Unrelaxed Cell With Vacancy: -904.9435268100598 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:08 -897.873656* 0.7646 FIRE: 1 19:09:08 -897.943698* 0.6573 FIRE: 2 19:09:08 -898.044489* 0.4588 FIRE: 3 19:09:08 -898.122994* 0.1999 FIRE: 4 19:09:08 -898.147952* 0.1588 FIRE: 5 19:09:08 -898.150157* 0.1532 FIRE: 6 19:09:08 -898.154207* 0.1424 FIRE: 7 19:09:08 -898.159457* 0.1267 FIRE: 8 19:09:08 -898.165110* 0.1070 FIRE: 9 19:09:08 -898.170389* 0.0844 FIRE: 10 19:09:08 -898.174721* 0.0601 FIRE: 11 19:09:08 -898.177894* 0.0551 FIRE: 12 19:09:08 -898.180303* 0.0731 FIRE: 13 19:09:08 -898.182292* 0.0835 FIRE: 14 19:09:08 -898.184401* 0.0827 FIRE: 15 19:09:08 -898.186890* 0.0682 FIRE: 16 19:09:08 -898.189273* 0.0389 FIRE: 17 19:09:08 -898.190302* 0.0227 FIRE: 18 19:09:08 -898.190374* 0.0222 FIRE: 19 19:09:08 -898.190513* 0.0212 FIRE: 20 19:09:08 -898.190705* 0.0198 FIRE: 21 19:09:08 -898.190936* 0.0180 FIRE: 22 19:09:08 -898.191186* 0.0159 FIRE: 23 19:09:08 -898.191439* 0.0136 FIRE: 24 19:09:08 -898.191678* 0.0111 FIRE: 25 19:09:08 -898.191910* 0.0091 FIRE: 26 19:09:08 -898.192116* 0.0082 FIRE: 27 19:09:08 -898.192279* 0.0068 FIRE: 28 19:09:08 -898.192385* 0.0049 FIRE: 29 19:09:08 -898.192428* 0.0055 FIRE: 30 19:09:08 -898.192432* 0.0054 FIRE: 31 19:09:08 -898.192439* 0.0053 FIRE: 32 19:09:08 -898.192449* 0.0051 FIRE: 33 19:09:08 -898.192461* 0.0048 FIRE: 34 19:09:08 -898.192475* 0.0045 FIRE: 35 19:09:08 -898.192490* 0.0041 FIRE: 36 19:09:08 -898.192504* 0.0036 FIRE: 37 19:09:08 -898.192519* 0.0031 FIRE: 38 19:09:08 -898.192533* 0.0025 FIRE: 39 19:09:08 -898.192545* 0.0022 FIRE: 40 19:09:08 -898.192554* 0.0028 FIRE: 41 19:09:08 -898.192561* 0.0031 FIRE: 42 19:09:08 -898.192568* 0.0031 FIRE: 43 19:09:08 -898.192574* 0.0027 FIRE: 44 19:09:08 -898.192582* 0.0022 FIRE: 45 19:09:08 -898.192590* 0.0019 FIRE: 46 19:09:08 -898.192595* 0.0018 FIRE: 47 19:09:08 -898.192595* 0.0025 FIRE: 48 19:09:08 -898.192595* 0.0024 FIRE: 49 19:09:08 -898.192596* 0.0022 FIRE: 50 19:09:08 -898.192597* 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.215309 Iterations: 366 Function evaluations: 655 Current VFE: 3.21530878319777 Energy of Supercell: -904.9435268100598 Unrelaxed Cell Volume: 3004.317273213578 Current Relaxed Cell Volume: 3002.1366964729677 Current Relaxation Volume: 2.180576740610377 Current Cell: [[ 1.44259205e+01 0.00000000e+00 0.00000000e+00] [-1.12917834e-05 1.44259185e+01 0.00000000e+00] [-1.75295399e-05 -1.76989149e-06 1.44259179e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:47 -898.193282* 0.0013 FIRE: 1 19:09:47 -898.193283* 0.0012 FIRE: 2 19:09:47 -898.193284* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.215307 Iterations: 234 Function evaluations: 440 Current VFE: 3.2153067946261444 Energy of Supercell: -904.9435268100598 Unrelaxed Cell Volume: 3004.317273213578 Current Relaxed Cell Volume: 3002.136904959518 Current Relaxation Volume: 2.1803682540603404 Current Cell: [[ 1.44259195e+01 0.00000000e+00 0.00000000e+00] [-1.79391680e-07 1.44259182e+01 0.00000000e+00] [ 2.90020084e-08 -3.27557131e-06 1.44259201e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:18 -898.193284* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.215307 Iterations: 120 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:31 -898.193284* 0.0009 FIRE: 1 19:10:31 -898.193285* 0.0008 FIRE: 2 19:10:31 -898.193285* 0.0006 FIRE: 3 19:10:31 -898.193286* 0.0005 FIRE: 4 19:10:31 -898.193287* 0.0003 FIRE: 5 19:10:31 -898.193287* 0.0002 FIRE: 6 19:10:31 -898.193287* 0.0002 FIRE: 7 19:10:32 -898.193287* 0.0002 FIRE: 8 19:10:32 -898.193287* 0.0002 FIRE: 9 19:10:32 -898.193287* 0.0002 FIRE: 10 19:10:32 -898.193287* 0.0002 FIRE: 11 19:10:32 -898.193287* 0.0001 FIRE: 12 19:10:32 -898.193287* 0.0001 FIRE: 13 19:10:32 -898.193287* 0.0001 FIRE: 14 19:10:32 -898.193287* 0.0001 FIRE: 15 19:10:32 -898.193287* 0.0001 FIRE: 16 19:10:32 -898.193287* 0.0001 FIRE: 17 19:10:32 -898.193287* 0.0001 FIRE: 18 19:10:32 -898.193287* 0.0001 FIRE: 19 19:10:32 -898.193287* 0.0001 FIRE: 20 19:10:32 -898.193287* 0.0001 Optimization terminated successfully. Current function value: 3.215304 Iterations: 195 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 3.2153039570441706 Vacancy Formation Energy (unrelaxed): 3.53493565160295 Unrelaxed Cell Volume: 3004.317273213578 Relaxed Cell Volume: 3002.136904959518 Relaxation Volume: 2.1803682540603404 Relaxed Cell Vector: [14.425923163200778, -1.809031825322227e-07, 14.425921162644574, 2.987104858633944e-08, -3.240314241526295e-06, 14.425921850847452] Unrelaxed Cell Vector: [14.429410815238953, 0.0, 14.429410815238953, 0.0, 0.0, 14.429410815238953] Relaxed Cell: [[ 1.44259232e+01 0.00000000e+00 0.00000000e+00] [-1.80903183e-07 1.44259212e+01 0.00000000e+00] [ 2.98710486e-08 -3.24031424e-06 1.44259219e+01]] Unrelaxed Cell: [[14.42941082 0. 0. ] [ 0. 14.42941082 0. ] [ 0. 0. 14.42941082]] Supercell Size: 5 Unrelaxed Cell: [[18.03676352 0. 0. ] [ 0. 18.03676352 0. ] [ 0. 0. 18.03676352]] Unrelaxed Cell Vector: [18.03676351904869, 0.0, 18.03676351904869, 0.0, 0.0, 18.03676351904869] Unrelaxed Cell Energy: -1767.4678258012327 Energy of Unrelaxed Cell With Vacancy: -1767.4678258012327 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:01 -1760.397954* 0.7646 FIRE: 1 19:11:01 -1760.467999* 0.6573 FIRE: 2 19:11:02 -1760.568797* 0.4588 FIRE: 3 19:11:02 -1760.647319* 0.2000 FIRE: 4 19:11:02 -1760.672339* 0.1590 FIRE: 5 19:11:02 -1760.674555* 0.1534 FIRE: 6 19:11:02 -1760.678626* 0.1425 FIRE: 7 19:11:02 -1760.683906* 0.1269 FIRE: 8 19:11:02 -1760.689598* 0.1072 FIRE: 9 19:11:02 -1760.694920* 0.0845 FIRE: 10 19:11:02 -1760.699290* 0.0601 FIRE: 11 19:11:02 -1760.702485* 0.0553 FIRE: 12 19:11:02 -1760.704880* 0.0733 FIRE: 13 19:11:02 -1760.706804* 0.0835 FIRE: 14 19:11:02 -1760.708797* 0.0826 FIRE: 15 19:11:02 -1760.711159* 0.0678 FIRE: 16 19:11:02 -1760.713519* 0.0384 FIRE: 17 19:11:02 -1760.714824* 0.0229 FIRE: 18 19:11:02 -1760.714925* 0.0225 FIRE: 19 19:11:02 -1760.715118* 0.0215 FIRE: 20 19:11:02 -1760.715387* 0.0202 FIRE: 21 19:11:03 -1760.715710* 0.0185 FIRE: 22 19:11:03 -1760.716062* 0.0165 FIRE: 23 19:11:03 -1760.716417* 0.0143 FIRE: 24 19:11:03 -1760.716755* 0.0119 FIRE: 25 19:11:03 -1760.717086* 0.0093 FIRE: 26 19:11:03 -1760.717389* 0.0091 FIRE: 27 19:11:03 -1760.717642* 0.0092 FIRE: 28 19:11:03 -1760.717835* 0.0084 FIRE: 29 19:11:03 -1760.717969* 0.0084 FIRE: 30 19:11:03 -1760.718050* 0.0112 FIRE: 31 19:11:03 -1760.718089* 0.0122 FIRE: 32 19:11:03 -1760.718101* 0.0120 FIRE: 33 19:11:03 -1760.718124* 0.0116 FIRE: 34 19:11:03 -1760.718157* 0.0109 FIRE: 35 19:11:03 -1760.718198* 0.0101 FIRE: 36 19:11:04 -1760.718243* 0.0090 FIRE: 37 19:11:04 -1760.718291* 0.0079 FIRE: 38 19:11:04 -1760.718339* 0.0067 FIRE: 39 19:11:04 -1760.718389* 0.0057 FIRE: 40 19:11:04 -1760.718436* 0.0050 FIRE: 41 19:11:04 -1760.718477* 0.0041 FIRE: 42 19:11:04 -1760.718508* 0.0027 FIRE: 43 19:11:04 -1760.718526* 0.0022 FIRE: 44 19:11:04 -1760.718532* 0.0024 FIRE: 45 19:11:04 -1760.718534* 0.0024 FIRE: 46 19:11:04 -1760.718536* 0.0024 FIRE: 47 19:11:04 -1760.718539* 0.0023 FIRE: 48 19:11:04 -1760.718544* 0.0022 FIRE: 49 19:11:04 -1760.718549* 0.0021 FIRE: 50 19:11:04 -1760.718554* 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.213985 Iterations: 428 Function evaluations: 734 Current VFE: 3.2139845626438728 Energy of Supercell: -1767.4678258012327 Unrelaxed Cell Volume: 5867.807174245274 Current Relaxed Cell Volume: 5865.628366755411 Current Relaxation Volume: 2.178807489863175 Current Cell: [[ 1.80345289e+01 0.00000000e+00 0.00000000e+00] [ 1.89679730e-07 1.80345316e+01 0.00000000e+00] [-3.98485596e-07 1.21684996e-06 1.80345319e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:33 -1760.718906* 0.0020 FIRE: 1 19:12:33 -1760.718910* 0.0019 FIRE: 2 19:12:34 -1760.718919* 0.0017 FIRE: 3 19:12:34 -1760.718929* 0.0015 FIRE: 4 19:12:34 -1760.718939* 0.0012 FIRE: 5 19:12:34 -1760.718948* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.213942 Iterations: 129 Function evaluations: 303 Current VFE: 3.2139423880194045 Energy of Supercell: -1767.4678258012327 Unrelaxed Cell Volume: 5867.807174245274 Current Relaxed Cell Volume: 5865.628698827596 Current Relaxation Volume: 2.1784754176778733 Current Cell: [[ 1.80345302e+01 0.00000000e+00 0.00000000e+00] [ 1.96161874e-07 1.80345313e+01 0.00000000e+00] [-4.04242875e-07 1.21401920e-06 1.80345318e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:07 -1760.718948* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.213942 Iterations: 95 Function evaluations: 251 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:29 -1760.718948* 0.0009 FIRE: 1 19:13:29 -1760.718949* 0.0009 FIRE: 2 19:13:29 -1760.718951* 0.0009 FIRE: 3 19:13:29 -1760.718955* 0.0008 FIRE: 4 19:13:29 -1760.718959* 0.0007 FIRE: 5 19:13:29 -1760.718963* 0.0007 FIRE: 6 19:13:29 -1760.718968* 0.0006 FIRE: 7 19:13:29 -1760.718972* 0.0005 FIRE: 8 19:13:29 -1760.718976* 0.0004 FIRE: 9 19:13:29 -1760.718980* 0.0003 FIRE: 10 19:13:29 -1760.718982* 0.0002 FIRE: 11 19:13:29 -1760.718982* 0.0002 FIRE: 12 19:13:29 -1760.718982* 0.0002 FIRE: 13 19:13:29 -1760.718982* 0.0002 FIRE: 14 19:13:30 -1760.718982* 0.0001 FIRE: 15 19:13:30 -1760.718982* 0.0001 FIRE: 16 19:13:30 -1760.718982* 0.0001 FIRE: 17 19:13:30 -1760.718982* 0.0001 FIRE: 18 19:13:30 -1760.718982* 0.0001 FIRE: 19 19:13:30 -1760.718982* 0.0001 FIRE: 20 19:13:30 -1760.718982* 0.0001 Optimization terminated successfully. Current function value: 3.213908 Iterations: 184 Function evaluations: 441 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 3.2139078313464324 Vacancy Formation Energy (unrelaxed): 3.534935651608521 Unrelaxed Cell Volume: 5867.807174245274 Relaxed Cell Volume: 5865.628698827596 Relaxation Volume: 2.1784754176778733 Relaxed Cell Vector: [18.0345253499877, 1.9925525821052067e-07, 18.03452558491794, -4.1847482330180677e-07, 1.1893651076255175e-06, 18.034525240790025] Unrelaxed Cell Vector: [18.03676351904869, 0.0, 18.03676351904869, 0.0, 0.0, 18.03676351904869] Relaxed Cell: [[ 1.80345253e+01 0.00000000e+00 0.00000000e+00] [ 1.99255258e-07 1.80345256e+01 0.00000000e+00] [-4.18474823e-07 1.18936511e-06 1.80345252e+01]] Unrelaxed Cell: [[18.03676352 0. 0. ] [ 0. 18.03676352 0. ] [ 0. 0. 18.03676352]] Supercell Size: 6 Unrelaxed Cell: [[21.64411622 0. 0. ] [ 0. 21.64411622 0. ] [ 0. 0. 21.64411622]] Unrelaxed Cell Vector: [21.64411622285843, 0.0, 21.64411622285843, 0.0, 0.0, 21.64411622285843] Unrelaxed Cell Energy: -3054.1844029864237 Energy of Unrelaxed Cell With Vacancy: -3054.1844029864237 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:16 -3047.114532* 0.7646 FIRE: 1 19:14:17 -3047.184576* 0.6573 FIRE: 2 19:14:17 -3047.285374* 0.4588 FIRE: 3 19:14:17 -3047.363894* 0.2000 FIRE: 4 19:14:17 -3047.388911* 0.1590 FIRE: 5 19:14:17 -3047.391126* 0.1534 FIRE: 6 19:14:17 -3047.395196* 0.1425 FIRE: 7 19:14:17 -3047.400476* 0.1269 FIRE: 8 19:14:17 -3047.406167* 0.1072 FIRE: 9 19:14:17 -3047.411489* 0.0845 FIRE: 10 19:14:17 -3047.415862* 0.0601 FIRE: 11 19:14:17 -3047.419061* 0.0553 FIRE: 12 19:14:17 -3047.421469* 0.0733 FIRE: 13 19:14:17 -3047.423414* 0.0836 FIRE: 14 19:14:17 -3047.425437* 0.0826 FIRE: 15 19:14:17 -3047.427829* 0.0679 FIRE: 16 19:14:17 -3047.430197* 0.0385 FIRE: 17 19:14:18 -3047.431449* 0.0227 FIRE: 18 19:14:18 -3047.431545* 0.0222 FIRE: 19 19:14:18 -3047.431729* 0.0213 FIRE: 20 19:14:18 -3047.431985* 0.0199 FIRE: 21 19:14:18 -3047.432293* 0.0182 FIRE: 22 19:14:18 -3047.432631* 0.0162 FIRE: 23 19:14:18 -3047.432977* 0.0139 FIRE: 24 19:14:18 -3047.433308* 0.0115 FIRE: 25 19:14:18 -3047.433642* 0.0089 FIRE: 26 19:14:19 -3047.433958* 0.0082 FIRE: 27 19:14:19 -3047.434237* 0.0074 FIRE: 28 19:14:19 -3047.434470* 0.0063 FIRE: 29 19:14:19 -3047.434654* 0.0079 FIRE: 30 19:14:19 -3047.434793* 0.0106 FIRE: 31 19:14:19 -3047.434899* 0.0119 FIRE: 32 19:14:19 -3047.434996* 0.0113 FIRE: 33 19:14:20 -3047.435120* 0.0145 FIRE: 34 19:14:20 -3047.435286* 0.0150 FIRE: 35 19:14:20 -3047.435457* 0.0111 FIRE: 36 19:14:20 -3047.435542* 0.0040 FIRE: 37 19:14:20 -3047.435553* 0.0038 FIRE: 38 19:14:20 -3047.435573* 0.0033 FIRE: 39 19:14:20 -3047.435598* 0.0026 FIRE: 40 19:14:20 -3047.435623* 0.0022 FIRE: 41 19:14:20 -3047.435645* 0.0019 FIRE: 42 19:14:21 -3047.435664* 0.0020 FIRE: 43 19:14:21 -3047.435679* 0.0021 FIRE: 44 19:14:21 -3047.435693* 0.0018 FIRE: 45 19:14:21 -3047.435703* 0.0016 FIRE: 46 19:14:21 -3047.435709* 0.0015 FIRE: 47 19:14:21 -3047.435711* 0.0012 FIRE: 48 19:14:21 -3047.435712* 0.0012 FIRE: 49 19:14:21 -3047.435713* 0.0011 FIRE: 50 19:14:21 -3047.435715* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.213547 Iterations: 335 Function evaluations: 627 Current VFE: 3.213546717106965 Energy of Supercell: -3054.1844029864237 Unrelaxed Cell Volume: 10139.570797095825 Current Relaxed Cell Volume: 10137.384901879695 Current Relaxation Volume: 2.185895216129211 Current Cell: [[ 2.16425573e+01 0.00000000e+00 0.00000000e+00] [-7.44904786e-07 2.16425610e+01 0.00000000e+00] [ 1.29358641e-06 -5.03539142e-07 2.16425640e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:15:26 -3047.435921* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.213547 Iterations: 133 Function evaluations: 313 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:15:56 -3047.435921* 0.0010 FIRE: 1 19:15:56 -3047.435923* 0.0009 FIRE: 2 19:15:56 -3047.435926* 0.0007 FIRE: 3 19:15:56 -3047.435929* 0.0006 FIRE: 4 19:15:56 -3047.435932* 0.0006 FIRE: 5 19:15:56 -3047.435934* 0.0007 FIRE: 6 19:15:56 -3047.435935* 0.0006 FIRE: 7 19:15:56 -3047.435936* 0.0005 FIRE: 8 19:15:56 -3047.435936* 0.0005 FIRE: 9 19:15:56 -3047.435936* 0.0005 FIRE: 10 19:15:56 -3047.435936* 0.0004 FIRE: 11 19:15:56 -3047.435936* 0.0004 FIRE: 12 19:15:57 -3047.435937* 0.0004 FIRE: 13 19:15:57 -3047.435937* 0.0003 FIRE: 14 19:15:57 -3047.435937* 0.0003 FIRE: 15 19:15:57 -3047.435938* 0.0003 FIRE: 16 19:15:57 -3047.435938* 0.0003 FIRE: 17 19:15:57 -3047.435938* 0.0002 FIRE: 18 19:15:57 -3047.435938* 0.0002 FIRE: 19 19:15:57 -3047.435938* 0.0002 FIRE: 20 19:15:57 -3047.435938* 0.0002 Optimization terminated successfully. Current function value: 3.213529 Iterations: 191 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 3.213528834963654 Vacancy Formation Energy (unrelaxed): 3.5349356516130683 Unrelaxed Cell Volume: 10139.570797095825 Relaxed Cell Volume: 10137.384901879695 Relaxation Volume: 2.185895216129211 Relaxed Cell Vector: [21.64256009334833, -7.487779116529797e-07, 21.642559634567213, 1.3129559754413912e-06, -5.110807481565894e-07, 21.64256165261918] Unrelaxed Cell Vector: [21.64411622285843, 0.0, 21.64411622285843, 0.0, 0.0, 21.64411622285843] Relaxed Cell: [[ 2.16425601e+01 0.00000000e+00 0.00000000e+00] [-7.48777912e-07 2.16425596e+01 0.00000000e+00] [ 1.31295598e-06 -5.11080748e-07 2.16425617e+01]] Unrelaxed Cell: [[21.64411622 0. 0. ] [ 0. 21.64411622 0. ] [ 0. 0. 21.64411622]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [3.53493565160295, 3.534935651608521, 3.5349356516130683] Formation Energy By Size: [3.2153039570441706, 3.2139078313464324, 3.213528834963654] Relaxation Volume By Size: [2.1803682540603404, 2.1784754176778733, 2.185895216129211] [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: [3.53493565 3.53493565] Fitting Results: (array([ 3.53493565e+00, -7.30582046e-10]), 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: [3.21530396 3.21390783] Fitting Results: (array([3.21244304, 0.18309845]), 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: [2.18036825 2.17847542] Fitting Results: (array([2.17648949, 0.24824084]), 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: [3.53493565 3.53493565] Fitting Results: (array([ 3.53493565e+00, -1.34910626e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.21390783 3.21352883] Fitting Results: (array([3.21300824, 0.11244948]), 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: [2.17847542 2.18589522] Fitting Results: (array([ 2.19608725, -2.20147866]), 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: [3.53493565 3.53493565 3.53493565] Fitting Results: (array([ 3.53493565e+00, -8.87956423e-10]), array([1.32738529e-24]), 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: [3.21530396 3.21390783 3.21352883] Fitting Results: (array([3.21269162, 0.16513256]), array([1.73134604e-08]), 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: [2.18036825 2.17847542 2.18589522] Fitting Results: (array([ 2.1851088 , -0.37471777]), array([2.0816363e-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: [3.53493565 3.53493565 3.53493565] Fitting Results: (array([ 3.53493565e+00, -4.03217099e-09, 1.09156085e-08]), 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: [3.21530396 3.21390783 3.21352883] Fitting Results: (array([ 3.21346488, -0.19395934, 1.24664095]), 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: [2.18036825 2.17847542 2.18589522] Fitting Results: (array([ 2.2119212 , -12.82605814, 43.22667953]), 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: [3.53493565 3.53493565 3.53493565] Fitting Results: (array([ 3.53493565e+00, -2.54748986e-09, 2.10999387e-08]), 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: [3.21530396 3.21390783 3.21352883] Fitting Results: (array([ 3.21333189, -0.02439809, 2.40976467]), 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: [2.18036825 2.17847542 2.18589522] Fitting Results: (array([ 2.20730986, -6.94660258, 83.55743899]), 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: [3.53493565 3.53493565 3.53493565] Fitting Results: (array([ 3.53493565e+00, -2.05979801e-09, 5.62603682e-08]), 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: [3.21530396 3.21390783 3.21352883] Fitting Results: (array([3.21324621, 0.03129983, 6.42533844]), 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: [2.18036825 2.17847542 2.18589522] Fitting Results: (array([ 2.20433893, -5.01530384, 222.79554175]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[3.5349356516143637, 3.534935651619315], [3.5349356516165416], [3.5349356516233152], [3.534935651622151], [3.5349356516213977]] Formation Energy Fits By Size: [[3.212443043729131, 3.213008235536761], [3.2126916213117123], [3.2134648805733868], [3.213331891353205], [3.213246211034707]] Relaxation Volume Fits By Size: [[2.1764894909815133, 2.1960872469689603], [2.185108799933973], [2.2119211955151097], [2.2073098578224504], [2.204338933700516]] [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" 3.534935651619315 "source-unit" "eV" "source-std-uncert-value" 1.7882143310999247e-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" 3.607352703809738 "source-unit" "angstrom" } "host-b" { "source-value" 3.607352703809738 "source-unit" "angstrom" } "host-c" { "source-value" 3.607352703809738 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5349356516013275 "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" 3.607352703809738 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.607352703809738 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.607352703809738 "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" [ "Cu" ] } } { "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" 3.213008235536761 "source-unit" "eV" "source-std-uncert-value" 0.0004569950333693616 } "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" 3.607352703809738 "source-unit" "angstrom" } "host-b" { "source-value" 3.607352703809738 "source-unit" "angstrom" } "host-c" { "source-value" 3.607352703809738 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5349356516013275 "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" 3.607352703809738 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.607352703809738 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.607352703809738 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.1960872469689603 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01583956123959967 } "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" 3.607352703809738 "source-unit" "angstrom" } "host-b" { "source-value" 3.607352703809738 "source-unit" "angstrom" } "host-c" { "source-value" 3.607352703809738 "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" [ "Cu" ] } } ]