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 EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 [3.639085099101067] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.5563404 0. 0. ] [ 0. 14.5563404 0. ] [ 0. 0. 14.5563404]] Unrelaxed Cell Vector: [14.556340396404268, 0.0, 14.556340396404268, 0.0, 0.0, 14.556340396404268] Unrelaxed Cell Energy: -840.4777553818452 Energy of Unrelaxed Cell With Vacancy: -840.4777553818452 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:16 -836.129705* 0.0884 FIRE: 1 18:57:16 -836.130845* 0.0836 FIRE: 2 18:57:16 -836.132918* 0.0744 FIRE: 3 18:57:16 -836.135557* 0.0613 FIRE: 4 18:57:16 -836.138311* 0.0452 FIRE: 5 18:57:16 -836.140747* 0.0272 FIRE: 6 18:57:16 -836.142552* 0.0166 FIRE: 7 18:57:16 -836.143611* 0.0125 FIRE: 8 18:57:16 -836.144050* 0.0200 FIRE: 9 18:57:16 -836.144086* 0.0195 FIRE: 10 18:57:16 -836.144156* 0.0185 FIRE: 11 18:57:16 -836.144255* 0.0171 FIRE: 12 18:57:16 -836.144376* 0.0152 FIRE: 13 18:57:16 -836.144512* 0.0130 FIRE: 14 18:57:16 -836.144654* 0.0105 FIRE: 15 18:57:16 -836.144793* 0.0078 FIRE: 16 18:57:16 -836.144934* 0.0068 FIRE: 17 18:57:16 -836.145066* 0.0057 FIRE: 18 18:57:16 -836.145175* 0.0043 FIRE: 19 18:57:16 -836.145250* 0.0062 FIRE: 20 18:57:16 -836.145290* 0.0088 FIRE: 21 18:57:16 -836.145303* 0.0102 FIRE: 22 18:57:16 -836.145306* 0.0100 FIRE: 23 18:57:16 -836.145313* 0.0097 FIRE: 24 18:57:16 -836.145323* 0.0092 FIRE: 25 18:57:16 -836.145335* 0.0086 FIRE: 26 18:57:16 -836.145348* 0.0079 FIRE: 27 18:57:16 -836.145363* 0.0070 FIRE: 28 18:57:16 -836.145377* 0.0061 FIRE: 29 18:57:16 -836.145392* 0.0050 FIRE: 30 18:57:16 -836.145405* 0.0036 FIRE: 31 18:57:16 -836.145417* 0.0021 FIRE: 32 18:57:16 -836.145424* 0.0012 FIRE: 33 18:57:16 -836.145425* 0.0013 FIRE: 34 18:57:16 -836.145426* 0.0012 FIRE: 35 18:57:16 -836.145426* 0.0012 FIRE: 36 18:57:16 -836.145426* 0.0012 FIRE: 37 18:57:16 -836.145427* 0.0011 FIRE: 38 18:57:16 -836.145428* 0.0011 FIRE: 39 18:57:16 -836.145428* 0.0010 FIRE: 40 18:57:16 -836.145429* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047344 Iterations: 408 Function evaluations: 731 Current VFE: 1.0473442374947126 Energy of Supercell: -840.4777553818452 Unrelaxed Cell Volume: 3084.2999633215654 Current Relaxed Cell Volume: 3080.7234364642213 Current Relaxation Volume: 3.5765268573441062 Current Cell: [[1.45507110e+01 0.00000000e+00 0.00000000e+00] [5.23607949e-05 1.45507129e+01 0.00000000e+00] [4.29334167e-05 3.60772625e-05 1.45507113e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:48 -836.147295* 0.0014 FIRE: 1 18:57:48 -836.147295* 0.0013 FIRE: 2 18:57:48 -836.147296* 0.0011 FIRE: 3 18:57:48 -836.147298* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047341 Iterations: 215 Function evaluations: 430 Current VFE: 1.0473414616024002 Energy of Supercell: -840.4777553818452 Unrelaxed Cell Volume: 3084.2999633215654 Current Relaxed Cell Volume: 3080.722327682922 Current Relaxation Volume: 3.577635638643642 Current Cell: [[ 1.45507115e+01 0.00000000e+00 0.00000000e+00] [-1.07552191e-07 1.45507095e+01 0.00000000e+00] [-2.36044981e-06 1.70885813e-06 1.45507090e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:11 -836.147298* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047341 Iterations: 106 Function evaluations: 273 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:23 -836.147298* 0.0008 FIRE: 1 18:58:23 -836.147298* 0.0008 FIRE: 2 18:58:23 -836.147299* 0.0007 FIRE: 3 18:58:23 -836.147299* 0.0006 FIRE: 4 18:58:23 -836.147300* 0.0005 FIRE: 5 18:58:23 -836.147301* 0.0004 FIRE: 6 18:58:23 -836.147302* 0.0003 FIRE: 7 18:58:23 -836.147303* 0.0003 FIRE: 8 18:58:23 -836.147303* 0.0003 FIRE: 9 18:58:23 -836.147304* 0.0003 FIRE: 10 18:58:24 -836.147304* 0.0002 FIRE: 11 18:58:24 -836.147304* 0.0002 FIRE: 12 18:58:24 -836.147304* 0.0002 FIRE: 13 18:58:24 -836.147304* 0.0002 FIRE: 14 18:58:24 -836.147304* 0.0002 FIRE: 15 18:58:24 -836.147304* 0.0001 FIRE: 16 18:58:24 -836.147304* 0.0001 FIRE: 17 18:58:24 -836.147304* 0.0001 FIRE: 18 18:58:24 -836.147304* 0.0001 FIRE: 19 18:58:24 -836.147304* 0.0000 FIRE: 20 18:58:24 -836.147304* 0.0000 Optimization terminated successfully. Current function value: 1.047335 Iterations: 191 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.047335359332692 Vacancy Formation Energy (unrelaxed): 1.0649339582365656 Unrelaxed Cell Volume: 3084.2999633215654 Relaxed Cell Volume: 3080.722327682922 Relaxation Volume: 3.577635638643642 Relaxed Cell Vector: [14.550705481815003, -1.100493745365747e-07, 14.550706833667906, -2.3197204501846585e-06, 1.7402150039457146e-06, 14.55070617562398] Unrelaxed Cell Vector: [14.556340396404268, 0.0, 14.556340396404268, 0.0, 0.0, 14.556340396404268] Relaxed Cell: [[ 1.45507055e+01 0.00000000e+00 0.00000000e+00] [-1.10049375e-07 1.45507068e+01 0.00000000e+00] [-2.31972045e-06 1.74021500e-06 1.45507062e+01]] Unrelaxed Cell: [[14.5563404 0. 0. ] [ 0. 14.5563404 0. ] [ 0. 0. 14.5563404]] Supercell Size: 5 Unrelaxed Cell: [[18.1954255 0. 0. ] [ 0. 18.1954255 0. ] [ 0. 0. 18.1954255]] Unrelaxed Cell Vector: [18.195425495505336, 0.0, 18.195425495505336, 0.0, 0.0, 18.195425495505336] Unrelaxed Cell Energy: -1641.5581159805167 Energy of Unrelaxed Cell With Vacancy: -1641.5581159805167 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:33 -1637.210066* 0.0884 FIRE: 1 18:58:33 -1637.211206* 0.0836 FIRE: 2 18:58:33 -1637.213279* 0.0744 FIRE: 3 18:58:33 -1637.215919* 0.0613 FIRE: 4 18:58:33 -1637.218676* 0.0452 FIRE: 5 18:58:33 -1637.221119* 0.0273 FIRE: 6 18:58:33 -1637.222935* 0.0166 FIRE: 7 18:58:33 -1637.224013* 0.0126 FIRE: 8 18:58:33 -1637.224483* 0.0199 FIRE: 9 18:58:33 -1637.224478* 0.0279 FIRE: 10 18:58:33 -1637.224536* 0.0273 FIRE: 11 18:58:33 -1637.224648* 0.0259 FIRE: 12 18:58:33 -1637.224805* 0.0240 FIRE: 13 18:58:33 -1637.224994* 0.0214 FIRE: 14 18:58:33 -1637.225201* 0.0183 FIRE: 15 18:58:33 -1637.225410* 0.0149 FIRE: 16 18:58:33 -1637.225607* 0.0112 FIRE: 17 18:58:33 -1637.225795* 0.0068 FIRE: 18 18:58:33 -1637.225952* 0.0037 FIRE: 19 18:58:33 -1637.226057* 0.0030 FIRE: 20 18:58:33 -1637.226102* 0.0073 FIRE: 21 18:58:33 -1637.226100* 0.0106 FIRE: 22 18:58:33 -1637.226105* 0.0104 FIRE: 23 18:58:33 -1637.226114* 0.0101 FIRE: 24 18:58:33 -1637.226127* 0.0097 FIRE: 25 18:58:33 -1637.226143* 0.0091 FIRE: 26 18:58:33 -1637.226162* 0.0083 FIRE: 27 18:58:33 -1637.226182* 0.0075 FIRE: 28 18:58:33 -1637.226203* 0.0066 FIRE: 29 18:58:33 -1637.226225* 0.0054 FIRE: 30 18:58:33 -1637.226247* 0.0041 FIRE: 31 18:58:34 -1637.226267* 0.0026 FIRE: 32 18:58:34 -1637.226283* 0.0014 FIRE: 33 18:58:34 -1637.226294* 0.0014 FIRE: 34 18:58:34 -1637.226300* 0.0023 FIRE: 35 18:58:34 -1637.226303* 0.0033 FIRE: 36 18:58:34 -1637.226303* 0.0032 FIRE: 37 18:58:34 -1637.226305* 0.0031 FIRE: 38 18:58:34 -1637.226307* 0.0030 FIRE: 39 18:58:34 -1637.226309* 0.0027 FIRE: 40 18:58:34 -1637.226312* 0.0025 FIRE: 41 18:58:34 -1637.226316* 0.0022 FIRE: 42 18:58:34 -1637.226319* 0.0018 FIRE: 43 18:58:34 -1637.226322* 0.0014 FIRE: 44 18:58:34 -1637.226326* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047719 Iterations: 341 Function evaluations: 626 Current VFE: 1.0477185237043614 Energy of Supercell: -1641.5581159805167 Unrelaxed Cell Volume: 6024.0233658624265 Current Relaxed Cell Volume: 6020.44426595058 Current Relaxation Volume: 3.5790999118462423 Current Cell: [[1.81918217e+01 0.00000000e+00 0.00000000e+00] [3.43762042e-05 1.81918220e+01 0.00000000e+00] [3.49767256e-05 5.00044241e-05 1.81918201e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:15 -1637.227281* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047719 Iterations: 214 Function evaluations: 432 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:37 -1637.227281* 0.0010 FIRE: 1 18:59:37 -1637.227282* 0.0009 FIRE: 2 18:59:37 -1637.227283* 0.0009 FIRE: 3 18:59:37 -1637.227285* 0.0008 FIRE: 4 18:59:37 -1637.227286* 0.0007 FIRE: 5 18:59:37 -1637.227288* 0.0005 FIRE: 6 18:59:37 -1637.227290* 0.0004 FIRE: 7 18:59:37 -1637.227292* 0.0004 FIRE: 8 18:59:37 -1637.227293* 0.0004 FIRE: 9 18:59:37 -1637.227295* 0.0004 FIRE: 10 18:59:37 -1637.227296* 0.0004 FIRE: 11 18:59:37 -1637.227297* 0.0003 FIRE: 12 18:59:37 -1637.227297* 0.0001 FIRE: 13 18:59:37 -1637.227297* 0.0001 FIRE: 14 18:59:37 -1637.227297* 0.0001 FIRE: 15 18:59:37 -1637.227297* 0.0001 FIRE: 16 18:59:37 -1637.227297* 0.0001 FIRE: 17 18:59:37 -1637.227297* 0.0001 FIRE: 18 18:59:37 -1637.227297* 0.0001 FIRE: 19 18:59:37 -1637.227297* 0.0001 FIRE: 20 18:59:37 -1637.227297* 0.0001 Optimization terminated successfully. Current function value: 1.047702 Iterations: 273 Function evaluations: 560 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.0477024958604488 Vacancy Formation Energy (unrelaxed): 1.064933958233496 Unrelaxed Cell Volume: 6024.0233658624265 Relaxed Cell Volume: 6020.44426595058 Relaxation Volume: 3.5790999118462423 Relaxed Cell Vector: [18.191821850751914, -2.7276120730274343e-08, 18.191822374622383, 5.009455281781085e-07, -1.6879772847720967e-07, 18.191821889990443] Unrelaxed Cell Vector: [18.195425495505336, 0.0, 18.195425495505336, 0.0, 0.0, 18.195425495505336] Relaxed Cell: [[ 1.81918219e+01 0.00000000e+00 0.00000000e+00] [-2.72761207e-08 1.81918224e+01 0.00000000e+00] [ 5.00945528e-07 -1.68797728e-07 1.81918219e+01]] Unrelaxed Cell: [[18.1954255 0. 0. ] [ 0. 18.1954255 0. ] [ 0. 0. 18.1954255]] Supercell Size: 6 Unrelaxed Cell: [[21.83451059 0. 0. ] [ 0. 21.83451059 0. ] [ 0. 0. 21.83451059]] Unrelaxed Cell Vector: [21.834510594606403, 0.0, 21.834510594606403, 0.0, 0.0, 21.834510594606403] Unrelaxed Cell Energy: -2836.612424416042 Energy of Unrelaxed Cell With Vacancy: -2836.612424416042 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:07 -2832.264374* 0.0884 FIRE: 1 19:00:07 -2832.265514* 0.0836 FIRE: 2 19:00:07 -2832.267588* 0.0744 FIRE: 3 19:00:07 -2832.270228* 0.0613 FIRE: 4 19:00:07 -2832.272985* 0.0452 FIRE: 5 19:00:07 -2832.275428* 0.0273 FIRE: 6 19:00:07 -2832.277245* 0.0166 FIRE: 7 19:00:07 -2832.278325* 0.0126 FIRE: 8 19:00:07 -2832.278798* 0.0199 FIRE: 9 19:00:07 -2832.278800* 0.0279 FIRE: 10 19:00:07 -2832.278859* 0.0273 FIRE: 11 19:00:07 -2832.278972* 0.0259 FIRE: 12 19:00:07 -2832.279130* 0.0240 FIRE: 13 19:00:07 -2832.279321* 0.0214 FIRE: 14 19:00:07 -2832.279530* 0.0183 FIRE: 15 19:00:07 -2832.279742* 0.0149 FIRE: 16 19:00:07 -2832.279943* 0.0112 FIRE: 17 19:00:07 -2832.280136* 0.0068 FIRE: 18 19:00:07 -2832.280300* 0.0038 FIRE: 19 19:00:07 -2832.280416* 0.0030 FIRE: 20 19:00:08 -2832.280477* 0.0073 FIRE: 21 19:00:08 -2832.280498* 0.0106 FIRE: 22 19:00:08 -2832.280503* 0.0105 FIRE: 23 19:00:08 -2832.280514* 0.0102 FIRE: 24 19:00:08 -2832.280529* 0.0097 FIRE: 25 19:00:08 -2832.280547* 0.0091 FIRE: 26 19:00:08 -2832.280569* 0.0084 FIRE: 27 19:00:08 -2832.280593* 0.0075 FIRE: 28 19:00:08 -2832.280618* 0.0066 FIRE: 29 19:00:08 -2832.280646* 0.0055 FIRE: 30 19:00:08 -2832.280675* 0.0042 FIRE: 31 19:00:08 -2832.280704* 0.0027 FIRE: 32 19:00:08 -2832.280731* 0.0015 FIRE: 33 19:00:08 -2832.280754* 0.0015 FIRE: 34 19:00:08 -2832.280775* 0.0021 FIRE: 35 19:00:08 -2832.280795* 0.0032 FIRE: 36 19:00:08 -2832.280817* 0.0037 FIRE: 37 19:00:08 -2832.280843* 0.0036 FIRE: 38 19:00:08 -2832.280871* 0.0027 FIRE: 39 19:00:08 -2832.280894* 0.0012 FIRE: 40 19:00:08 -2832.280904* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047854 Iterations: 258 Function evaluations: 512 Current VFE: 1.0478537591502572 Energy of Supercell: -2836.612424416042 Unrelaxed Cell Volume: 10409.512376210263 Current Relaxed Cell Volume: 10405.940668671159 Current Relaxation Volume: 3.5717075391039543 Current Cell: [[ 2.18320114e+01 0.00000000e+00 0.00000000e+00] [-1.52764681e-05 2.18320131e+01 0.00000000e+00] [-1.23422892e-05 -3.13242976e-05 2.18320146e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:41 -2832.281454* 0.0012 FIRE: 1 19:00:41 -2832.281455* 0.0011 FIRE: 2 19:00:41 -2832.281456* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047852 Iterations: 223 Function evaluations: 451 Current VFE: 1.047851696478574 Energy of Supercell: -2836.612424416042 Unrelaxed Cell Volume: 10409.512376210263 Current Relaxed Cell Volume: 10405.938515285196 Current Relaxation Volume: 3.5738609250674926 Current Cell: [[ 2.18320115e+01 0.00000000e+00 0.00000000e+00] [ 1.15963719e-06 2.18320108e+01 0.00000000e+00] [-1.60019198e-07 -5.23331355e-08 2.18320122e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:01:08 -2832.281456* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047852 Iterations: 97 Function evaluations: 262 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:01:28 -2832.281456* 0.0009 FIRE: 1 19:01:28 -2832.281457* 0.0008 FIRE: 2 19:01:28 -2832.281458* 0.0007 FIRE: 3 19:01:28 -2832.281459* 0.0005 FIRE: 4 19:01:28 -2832.281459* 0.0003 FIRE: 5 19:01:28 -2832.281460* 0.0002 FIRE: 6 19:01:28 -2832.281460* 0.0004 FIRE: 7 19:01:28 -2832.281460* 0.0004 FIRE: 8 19:01:28 -2832.281460* 0.0004 FIRE: 9 19:01:28 -2832.281460* 0.0003 FIRE: 10 19:01:28 -2832.281460* 0.0003 FIRE: 11 19:01:28 -2832.281460* 0.0003 FIRE: 12 19:01:28 -2832.281460* 0.0002 FIRE: 13 19:01:28 -2832.281460* 0.0002 FIRE: 14 19:01:28 -2832.281460* 0.0001 FIRE: 15 19:01:28 -2832.281460* 0.0001 FIRE: 16 19:01:28 -2832.281460* 0.0000 FIRE: 17 19:01:28 -2832.281460* 0.0001 FIRE: 18 19:01:28 -2832.281460* 0.0001 FIRE: 19 19:01:28 -2832.281460* 0.0001 FIRE: 20 19:01:28 -2832.281460* 0.0001 Optimization terminated successfully. Current function value: 1.047848 Iterations: 158 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.0478478074774102 Vacancy Formation Energy (unrelaxed): 1.0649339582178072 Unrelaxed Cell Volume: 10409.512376210263 Relaxed Cell Volume: 10405.938515285196 Relaxation Volume: 3.5738609250674926 Relaxed Cell Vector: [21.83200887185428, 1.1913153070900655e-06, 21.832011744426115, -1.602387076510774e-07, -5.201878421696175e-08, 21.832010449191635] Unrelaxed Cell Vector: [21.834510594606403, 0.0, 21.834510594606403, 0.0, 0.0, 21.834510594606403] Relaxed Cell: [[ 2.18320089e+01 0.00000000e+00 0.00000000e+00] [ 1.19131531e-06 2.18320117e+01 0.00000000e+00] [-1.60238708e-07 -5.20187842e-08 2.18320104e+01]] Unrelaxed Cell: [[21.83451059 0. 0. ] [ 0. 21.83451059 0. ] [ 0. 0. 21.83451059]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0649339582365656, 1.064933958233496, 1.0649339582178072] Formation Energy By Size: [1.047335359332692, 1.0477024958604488, 1.0478478074774102] Relaxation Volume By Size: [3.577635638643642, 3.5790999118462423, 3.5738609250674926] [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: [1.06493396 1.06493396] Fitting Results: (array([1.06493396e+00, 4.02561408e-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: [1.04733536 1.0477025 ] Fitting Results: (array([ 1.04808769, -0.04814905]), 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: [3.57763564 3.57909991] Fitting Results: (array([ 3.5806362 , -0.19203583]), 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: [1.06493396 1.06493396] Fitting Results: (array([1.06493396e+00, 4.65488244e-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: [1.0477025 1.04784781] Fitting Results: (array([ 1.04804741, -0.04311444]), 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: [3.57909991 3.57386093] Fitting Results: (array([3.56666451, 1.55442465]), 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: [1.06493396 1.06493396 1.06493396] Fitting Results: (array([1.06493396e+00, 1.48393019e-09]), array([6.27233782e-23]), 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: [1.04733536 1.0477025 1.04784781] Fitting Results: (array([ 1.04806997, -0.04686876]), array([8.79235093e-11]), 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: [3.57763564 3.57909991 3.57386093] Fitting Results: (array([3.5744913 , 0.25208546]), array([1.05800972e-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: [1.06493396 1.06493396 1.06493396] Fitting Results: (array([ 1.06493396e+00, 2.30975944e-08, -7.50350490e-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: [1.04733536 1.0477025 1.04784781] Fitting Results: (array([ 1.04801487, -0.021279 , -0.08883865]), 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: [3.57763564 3.57909991 3.57386093] Fitting Results: (array([ 3.55537613, 9.12892784, -30.81727825]), 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: [1.06493396 1.06493396 1.06493396] Fitting Results: (array([ 1.06493396e+00, 1.28917391e-08, -1.45043214e-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: [1.04733536 1.0477025 1.04784781] Fitting Results: (array([ 1.04802435, -0.03336235, -0.17172566]), 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: [3.57763564 3.57909991 3.57386093] Fitting Results: (array([ 3.55866366, 4.93733089, -59.56998953]), 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: [1.06493396 1.06493396 1.06493396] Fitting Results: (array([ 1.06493396e+00, 9.53929337e-09, -3.86739731e-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: [1.04733536 1.0477025 1.04784781] Fitting Results: (array([ 1.04803045, -0.03733152, -0.45788517]), 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: [3.57763564 3.57909991 3.57386093] Fitting Results: (array([ 3.5607817 , 3.56046431, -158.83598457]), 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: [[1.0649339582302748, 1.064933958196257], [1.0649339582153137], [1.064933958168772], [1.0649339581767765], [1.064933958181933]] Formation Energy Fits By Size: [[1.0480876882830128, 1.048047411346863], [1.048069974042844], [1.0480148697163307], [1.048024346850036], [1.0480304526369044]] Relaxation Volume Fits By Size: [[3.580636198485035, 3.5666645146571225], [3.5744912980394945], [3.555376134345829], [3.5586636613620266], [3.56078170041379]] [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" 1.064933958196257 "source-unit" "eV" "source-std-uncert-value" 3.889001163867567e-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" [ "fcc" ] } "host-a" { "source-value" 3.639085099101067 "source-unit" "angstrom" } "host-b" { "source-value" 3.639085099101067 "source-unit" "angstrom" } "host-c" { "source-value" 3.639085099101067 "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" 3.283116231960677 "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" 3.639085099101067 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.639085099101067 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.639085099101067 "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" 1.048047411346863 "source-unit" "eV" "source-std-uncert-value" 3.2773190991239615e-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" 3.639085099101067 "source-unit" "angstrom" } "host-b" { "source-value" 3.639085099101067 "source-unit" "angstrom" } "host-c" { "source-value" 3.639085099101067 "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" 3.283116231960677 "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" 3.639085099101067 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.639085099101067 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.639085099101067 "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" 3.5666645146571225 "source-unit" "angstrom^3" "source-std-uncert-value" 0.011410653903209562 } "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" 3.639085099101067 "source-unit" "angstrom" } "host-b" { "source-value" 3.639085099101067 "source-unit" "angstrom" } "host-c" { "source-value" 3.639085099101067 "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" ] } } ]