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 Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 [3.614999085664749] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45999634 0. 0. ] [ 0. 14.45999634 0. ] [ 0. 0. 14.45999634]] Unrelaxed Cell Vector: [14.459996342658997, 0.0, 14.459996342658997, 0.0, 0.0, 14.459996342658997] Unrelaxed Cell Energy: -906.240024780561 Energy of Unrelaxed Cell With Vacancy: -906.240024780561 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:56:30 -901.390838* 0.1665 FIRE: 1 19:56:31 -901.394281* 0.1554 FIRE: 2 19:56:31 -901.400310* 0.1340 FIRE: 3 19:56:32 -901.407470* 0.1041 FIRE: 4 19:56:32 -901.414152* 0.0679 FIRE: 5 19:56:33 -901.419080* 0.0344 FIRE: 6 19:56:34 -901.421746* 0.0315 FIRE: 7 19:56:34 -901.422546* 0.0367 FIRE: 8 19:56:35 -901.422660* 0.0357 FIRE: 9 19:56:35 -901.422879* 0.0337 FIRE: 10 19:56:36 -901.423185* 0.0308 FIRE: 11 19:56:36 -901.423553* 0.0271 FIRE: 12 19:56:36 -901.423954* 0.0226 FIRE: 13 19:56:37 -901.424359* 0.0176 FIRE: 14 19:56:38 -901.424738* 0.0121 FIRE: 15 19:56:38 -901.425101* 0.0101 FIRE: 16 19:56:38 -901.425412* 0.0099 FIRE: 17 19:56:39 -901.425640* 0.0093 FIRE: 18 19:56:40 -901.425784* 0.0149 FIRE: 19 19:56:40 -901.425873* 0.0196 FIRE: 20 19:56:40 -901.425952* 0.0217 FIRE: 21 19:56:41 -901.426053* 0.0207 FIRE: 22 19:56:41 -901.426168* 0.0163 FIRE: 23 19:56:42 -901.426245* 0.0088 FIRE: 24 19:56:43 -901.426257* 0.0085 FIRE: 25 19:56:44 -901.426279* 0.0081 FIRE: 26 19:56:44 -901.426310* 0.0074 FIRE: 27 19:56:45 -901.426346* 0.0065 FIRE: 28 19:56:46 -901.426384* 0.0054 FIRE: 29 19:56:47 -901.426420* 0.0042 FIRE: 30 19:56:47 -901.426450* 0.0029 FIRE: 31 19:56:47 -901.426475* 0.0020 FIRE: 32 19:56:48 -901.426489* 0.0012 FIRE: 33 19:56:48 -901.426489* 0.0023 FIRE: 34 19:56:48 -901.426489* 0.0023 FIRE: 35 19:56:49 -901.426490* 0.0022 FIRE: 36 19:56:49 -901.426490* 0.0022 FIRE: 37 19:56:50 -901.426491* 0.0021 FIRE: 38 19:56:50 -901.426493* 0.0020 FIRE: 39 19:56:51 -901.426494* 0.0019 FIRE: 40 19:56:52 -901.426495* 0.0017 FIRE: 41 19:56:52 -901.426497* 0.0016 FIRE: 42 19:56:53 -901.426498* 0.0013 FIRE: 43 19:56:53 -901.426500* 0.0011 FIRE: 44 19:56:54 -901.426501* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271745 Iterations: 343 Function evaluations: 626 Current VFE: 1.271744942848045 Energy of Supercell: -906.240024780561 Unrelaxed Cell Volume: 3023.4622418427366 Current Relaxed Cell Volume: 3019.931191263385 Current Relaxation Volume: 3.531050579351813 Current Cell: [[1.44543649e+01 0.00000000e+00 0.00000000e+00] [4.07974556e-05 1.44543656e+01 0.00000000e+00] [4.24931542e-05 4.19119573e-05 1.44543644e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:02:32 -901.428280* 0.0010 FIRE: 1 20:02:32 -901.428280* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271745 Iterations: 230 Function evaluations: 439 Current VFE: 1.2717446172413247 Energy of Supercell: -906.240024780561 Unrelaxed Cell Volume: 3023.4622418427366 Current Relaxed Cell Volume: 3019.930948738191 Current Relaxation Volume: 3.5312931045455116 Current Cell: [[ 1.44543648e+01 0.00000000e+00 0.00000000e+00] [ 6.51560005e-07 1.44543642e+01 0.00000000e+00] [ 1.04732557e-06 -1.25184399e-06 1.44543646e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:05:19 -901.428280* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271745 Iterations: 112 Function evaluations: 278 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:06:54 -901.428280* 0.0009 FIRE: 1 20:06:54 -901.428280* 0.0008 FIRE: 2 20:06:54 -901.428281* 0.0007 FIRE: 3 20:06:54 -901.428281* 0.0004 FIRE: 4 20:06:55 -901.428282* 0.0004 FIRE: 5 20:06:55 -901.428282* 0.0003 FIRE: 6 20:06:55 -901.428282* 0.0004 FIRE: 7 20:06:55 -901.428283* 0.0005 FIRE: 8 20:06:55 -901.428283* 0.0005 FIRE: 9 20:06:55 -901.428283* 0.0005 FIRE: 10 20:06:56 -901.428283* 0.0005 FIRE: 11 20:06:56 -901.428283* 0.0004 FIRE: 12 20:06:56 -901.428283* 0.0004 FIRE: 13 20:06:56 -901.428283* 0.0003 FIRE: 14 20:06:57 -901.428283* 0.0003 FIRE: 15 20:06:57 -901.428283* 0.0002 FIRE: 16 20:06:57 -901.428283* 0.0001 FIRE: 17 20:06:58 -901.428283* 0.0001 FIRE: 18 20:06:58 -901.428283* 0.0001 FIRE: 19 20:06:58 -901.428283* 0.0001 FIRE: 20 20:06:59 -901.428283* 0.0001 Optimization terminated successfully. Current function value: 1.271742 Iterations: 175 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.2717417761272145 Vacancy Formation Energy (unrelaxed): 1.3091866316984806 Unrelaxed Cell Volume: 3023.4622418427366 Relaxed Cell Volume: 3019.930948738191 Relaxation Volume: 3.5312931045455116 Relaxed Cell Vector: [14.454362299522721, 6.748418049056592e-07, 14.454362210270244, 1.0275932075948244e-06, -1.2496625341757078e-06, 14.454362547232005] Unrelaxed Cell Vector: [14.459996342658997, 0.0, 14.459996342658997, 0.0, 0.0, 14.459996342658997] Relaxed Cell: [[ 1.44543623e+01 0.00000000e+00 0.00000000e+00] [ 6.74841805e-07 1.44543622e+01 0.00000000e+00] [ 1.02759321e-06 -1.24966253e-06 1.44543625e+01]] Unrelaxed Cell: [[14.45999634 0. 0. ] [ 0. 14.45999634 0. ] [ 0. 0. 14.45999634]] Supercell Size: 5 Unrelaxed Cell: [[18.07499543 0. 0. ] [ 0. 18.07499543 0. ] [ 0. 0. 18.07499543]] Unrelaxed Cell Vector: [18.074995428323746, 0.0, 18.074995428323746, 0.0, 0.0, 18.074995428323746] Unrelaxed Cell Energy: -1770.0000484004918 Energy of Unrelaxed Cell With Vacancy: -1770.0000484004918 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:08:41 -1765.150862* 0.1665 FIRE: 1 20:08:41 -1765.154304* 0.1554 FIRE: 2 20:08:41 -1765.160333* 0.1340 FIRE: 3 20:08:41 -1765.167494* 0.1041 FIRE: 4 20:08:42 -1765.174177* 0.0679 FIRE: 5 20:08:42 -1765.179108* 0.0345 FIRE: 6 20:08:42 -1765.181778* 0.0315 FIRE: 7 20:08:42 -1765.182587* 0.0367 FIRE: 8 20:08:42 -1765.182702* 0.0357 FIRE: 9 20:08:43 -1765.182922* 0.0337 FIRE: 10 20:08:43 -1765.183230* 0.0308 FIRE: 11 20:08:43 -1765.183601* 0.0271 FIRE: 12 20:08:43 -1765.184006* 0.0226 FIRE: 13 20:08:43 -1765.184416* 0.0176 FIRE: 14 20:08:44 -1765.184802* 0.0122 FIRE: 15 20:08:44 -1765.185174* 0.0102 FIRE: 16 20:08:44 -1765.185499* 0.0099 FIRE: 17 20:08:44 -1765.185750* 0.0094 FIRE: 18 20:08:44 -1765.185928* 0.0150 FIRE: 19 20:08:45 -1765.186066* 0.0197 FIRE: 20 20:08:45 -1765.186217* 0.0219 FIRE: 21 20:08:45 -1765.186416* 0.0211 FIRE: 22 20:08:45 -1765.186654* 0.0168 FIRE: 23 20:08:46 -1765.186865* 0.0092 FIRE: 24 20:08:46 -1765.186955* 0.0049 FIRE: 25 20:08:46 -1765.186965* 0.0047 FIRE: 26 20:08:46 -1765.186985* 0.0044 FIRE: 27 20:08:46 -1765.187010* 0.0039 FIRE: 28 20:08:47 -1765.187038* 0.0033 FIRE: 29 20:08:47 -1765.187066* 0.0027 FIRE: 30 20:08:47 -1765.187090* 0.0022 FIRE: 31 20:08:48 -1765.187109* 0.0016 FIRE: 32 20:08:48 -1765.187123* 0.0016 FIRE: 33 20:08:48 -1765.187131* 0.0021 FIRE: 34 20:08:49 -1765.187135* 0.0022 FIRE: 35 20:08:49 -1765.187135* 0.0022 FIRE: 36 20:08:49 -1765.187136* 0.0021 FIRE: 37 20:08:50 -1765.187138* 0.0020 FIRE: 38 20:08:50 -1765.187140* 0.0018 FIRE: 39 20:08:50 -1765.187142* 0.0016 FIRE: 40 20:08:50 -1765.187144* 0.0013 FIRE: 41 20:08:50 -1765.187146* 0.0011 FIRE: 42 20:08:51 -1765.187147* 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271989 Iterations: 561 Function evaluations: 958 Current VFE: 1.2719886405554917 Energy of Supercell: -1770.0000484004918 Unrelaxed Cell Volume: 5905.199691099089 Current Relaxed Cell Volume: 5901.6686539905095 Current Relaxation Volume: 3.531037108579767 Current Cell: [[ 1.80713923e+01 0.00000000e+00 0.00000000e+00] [-2.93031844e-07 1.80713917e+01 0.00000000e+00] [-9.10241621e-07 1.42246590e-06 1.80713922e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:12:44 -1765.188060* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271989 Iterations: 101 Function evaluations: 262 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:13:43 -1765.188060* 0.0008 FIRE: 1 20:13:43 -1765.188060* 0.0008 FIRE: 2 20:13:44 -1765.188061* 0.0006 FIRE: 3 20:13:44 -1765.188062* 0.0004 FIRE: 4 20:13:44 -1765.188063* 0.0002 FIRE: 5 20:13:44 -1765.188064* 0.0003 FIRE: 6 20:13:44 -1765.188064* 0.0004 FIRE: 7 20:13:45 -1765.188064* 0.0004 FIRE: 8 20:13:45 -1765.188065* 0.0004 FIRE: 9 20:13:45 -1765.188065* 0.0003 FIRE: 10 20:13:45 -1765.188065* 0.0002 FIRE: 11 20:13:45 -1765.188065* 0.0004 FIRE: 12 20:13:45 -1765.188065* 0.0004 FIRE: 13 20:13:45 -1765.188065* 0.0003 FIRE: 14 20:13:46 -1765.188065* 0.0003 FIRE: 15 20:13:46 -1765.188065* 0.0002 FIRE: 16 20:13:46 -1765.188065* 0.0002 FIRE: 17 20:13:46 -1765.188066* 0.0001 FIRE: 18 20:13:46 -1765.188066* 0.0001 FIRE: 19 20:13:46 -1765.188066* 0.0001 FIRE: 20 20:13:46 -1765.188066* 0.0001 Optimization terminated successfully. Current function value: 1.271983 Iterations: 174 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.271982719635389 Vacancy Formation Energy (unrelaxed): 1.309186631702687 Unrelaxed Cell Volume: 5905.199691099089 Relaxed Cell Volume: 5901.6686539905095 Relaxation Volume: 3.531037108579767 Relaxed Cell Vector: [18.07139224627523, -2.946873183803522e-07, 18.071391644339613, -9.149865850259475e-07, 1.4670808663182457e-06, 18.071392058351503] Unrelaxed Cell Vector: [18.074995428323746, 0.0, 18.074995428323746, 0.0, 0.0, 18.074995428323746] Relaxed Cell: [[ 1.80713922e+01 0.00000000e+00 0.00000000e+00] [-2.94687318e-07 1.80713916e+01 0.00000000e+00] [-9.14986585e-07 1.46708087e-06 1.80713921e+01]] Unrelaxed Cell: [[18.07499543 0. 0. ] [ 0. 18.07499543 0. ] [ 0. 0. 18.07499543]] Supercell Size: 6 Unrelaxed Cell: [[21.68999451 0. 0. ] [ 0. 21.68999451 0. ] [ 0. 0. 21.68999451]] Unrelaxed Cell Vector: [21.689994513988495, 0.0, 21.689994513988495, 0.0, 0.0, 21.689994513988495] Unrelaxed Cell Energy: -3058.560083636383 Energy of Unrelaxed Cell With Vacancy: -3058.560083636383 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:15:17 -3053.710897* 0.1665 FIRE: 1 20:15:18 -3053.714340* 0.1554 FIRE: 2 20:15:18 -3053.720368* 0.1340 FIRE: 3 20:15:18 -3053.727529* 0.1041 FIRE: 4 20:15:18 -3053.734212* 0.0679 FIRE: 5 20:15:18 -3053.739143* 0.0345 FIRE: 6 20:15:19 -3053.741814* 0.0315 FIRE: 7 20:15:19 -3053.742623* 0.0367 FIRE: 8 20:15:19 -3053.742737* 0.0357 FIRE: 9 20:15:19 -3053.742958* 0.0337 FIRE: 10 20:15:20 -3053.743266* 0.0308 FIRE: 11 20:15:20 -3053.743637* 0.0271 FIRE: 12 20:15:20 -3053.744042* 0.0226 FIRE: 13 20:15:20 -3053.744452* 0.0176 FIRE: 14 20:15:20 -3053.744839* 0.0122 FIRE: 15 20:15:21 -3053.745212* 0.0102 FIRE: 16 20:15:21 -3053.745538* 0.0100 FIRE: 17 20:15:21 -3053.745791* 0.0094 FIRE: 18 20:15:21 -3053.745972* 0.0150 FIRE: 19 20:15:21 -3053.746116* 0.0197 FIRE: 20 20:15:21 -3053.746275* 0.0219 FIRE: 21 20:15:22 -3053.746488* 0.0211 FIRE: 22 20:15:22 -3053.746748* 0.0169 FIRE: 23 20:15:22 -3053.746993* 0.0093 FIRE: 24 20:15:22 -3053.747133* 0.0049 FIRE: 25 20:15:22 -3053.747133* 0.0095 FIRE: 26 20:15:23 -3053.747151* 0.0091 FIRE: 27 20:15:23 -3053.747184* 0.0082 FIRE: 28 20:15:23 -3053.747227* 0.0069 FIRE: 29 20:15:23 -3053.747271* 0.0053 FIRE: 30 20:15:23 -3053.747312* 0.0035 FIRE: 31 20:15:24 -3053.747345* 0.0016 FIRE: 32 20:15:24 -3053.747368* 0.0023 FIRE: 33 20:15:24 -3053.747384* 0.0030 FIRE: 34 20:15:24 -3053.747398* 0.0034 FIRE: 35 20:15:24 -3053.747412* 0.0032 FIRE: 36 20:15:25 -3053.747428* 0.0029 FIRE: 37 20:15:25 -3053.747440* 0.0019 FIRE: 38 20:15:25 -3053.747439* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.272118 Iterations: 435 Function evaluations: 778 Current VFE: 1.2721178100482575 Energy of Supercell: -3058.560083636383 Unrelaxed Cell Volume: 10204.185066219234 Current Relaxed Cell Volume: 10200.660199768603 Current Relaxation Volume: 3.524866450630725 Current Cell: [[2.16874985e+01 0.00000000e+00 0.00000000e+00] [6.02299037e-07 2.16874964e+01 0.00000000e+00] [4.21293279e-07 1.50216204e-06 2.16874953e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:18:07 -3053.747966* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.272118 Iterations: 107 Function evaluations: 273 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:19:06 -3053.747966* 0.0010 FIRE: 1 20:19:06 -3053.747967* 0.0009 FIRE: 2 20:19:06 -3053.747970* 0.0009 FIRE: 3 20:19:06 -3053.747974* 0.0008 FIRE: 4 20:19:07 -3053.747978* 0.0006 FIRE: 5 20:19:07 -3053.747981* 0.0006 FIRE: 6 20:19:07 -3053.747983* 0.0005 FIRE: 7 20:19:07 -3053.747985* 0.0004 FIRE: 8 20:19:07 -3053.747986* 0.0003 FIRE: 9 20:19:08 -3053.747986* 0.0003 FIRE: 10 20:19:08 -3053.747986* 0.0003 FIRE: 11 20:19:08 -3053.747986* 0.0003 FIRE: 12 20:19:08 -3053.747986* 0.0002 FIRE: 13 20:19:09 -3053.747987* 0.0002 FIRE: 14 20:19:09 -3053.747987* 0.0002 FIRE: 15 20:19:09 -3053.747987* 0.0002 FIRE: 16 20:19:10 -3053.747987* 0.0002 FIRE: 17 20:19:10 -3053.747987* 0.0001 FIRE: 18 20:19:10 -3053.747988* 0.0001 FIRE: 19 20:19:10 -3053.747988* 0.0001 FIRE: 20 20:19:10 -3053.747988* 0.0001 Optimization terminated successfully. Current function value: 1.272096 Iterations: 174 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2720958124136814 Vacancy Formation Energy (unrelaxed): 1.3091866316995038 Unrelaxed Cell Volume: 10204.185066219234 Relaxed Cell Volume: 10200.660199768603 Relaxation Volume: 3.524866450630725 Relaxed Cell Vector: [21.687493472799908, 6.109103819392391e-07, 21.687492809660117, 4.306683173812564e-07, 1.5416557897679364e-06, 21.687493216126153] Unrelaxed Cell Vector: [21.689994513988495, 0.0, 21.689994513988495, 0.0, 0.0, 21.689994513988495] Relaxed Cell: [[2.16874935e+01 0.00000000e+00 0.00000000e+00] [6.10910382e-07 2.16874928e+01 0.00000000e+00] [4.30668317e-07 1.54165579e-06 2.16874932e+01]] Unrelaxed Cell: [[21.68999451 0. 0. ] [ 0. 21.68999451 0. ] [ 0. 0. 21.68999451]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3091866316984806, 1.309186631702687, 1.3091866316995038] Formation Energy By Size: [1.2717417761272145, 1.271982719635389, 1.2720958124136814] Relaxation Volume By Size: [3.5312931045455116, 3.531037108579767, 3.524866450630725] [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: [1.30918663 1.30918663] Fitting Results: (array([ 1.30918663e+00, -5.51684169e-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: [1.27174178 1.27198272] Fitting Results: (array([ 1.27223551, -0.03159915]), 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: [3.5312931 3.53103711] Fitting Results: (array([3.53076852, 0.03357324]), 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: [1.30918663 1.30918663] Fitting Results: (array([1.30918663e+00, 9.44560722e-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: [1.27198272 1.27209581] Fitting Results: (array([ 1.27225116, -0.033555 ]), 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: [3.53103711 3.52486645] Fitting Results: (array([3.51639027, 1.83085456]), 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: [1.30918663 1.30918663 1.30918663] Fitting Results: (array([ 1.30918663e+00, -1.71201064e-10]), array([7.76457845e-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: [1.27174178 1.27198272 1.27209581] Fitting Results: (array([ 1.27224239, -0.03209652]), array([1.32691745e-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: [3.5312931 3.53103711 3.52486645] Fitting Results: (array([3.52444481, 0.49061817]), array([1.12048037e-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: [1.30918663 1.30918663 1.30918663] Fitting Results: (array([ 1.30918663e+00, 7.43333318e-09, -2.64002714e-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: [1.27174178 1.27198272 1.27209581] Fitting Results: (array([ 1.2722638 , -0.04203764, 0.0345121 ]), 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: [3.5312931 3.53103711 3.52486645] Fitting Results: (array([ 3.50477341, 9.62577074, -31.71404052]), 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: [1.30918663 1.30918663 1.30918663] Fitting Results: (array([ 1.30918663e+00, 3.84251326e-09, -5.10318879e-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: [1.27174178 1.27198272 1.27209581] Fitting Results: (array([ 1.27226012, -0.0373435 , 0.06671211]), 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: [3.5312931 3.53103711 3.52486645] Fitting Results: (array([ 3.5081566 , 5.31220112, -61.30343654]), 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: [1.30918663 1.30918663 1.30918663] Fitting Results: (array([ 1.30918663e+00, 2.66299144e-09, -1.36070196e-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: [1.27174178 1.27198272 1.27209581] Fitting Results: (array([ 1.27225775, -0.03580155, 0.17787955]), 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: [3.5312931 3.53103711 3.52486645] Fitting Results: (array([ 3.51033627, 3.89526863, -163.4580059 ]), 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: [[1.3091866317070995, 1.309186631695131], [1.3091866317018357], [1.3091866316854612], [1.3091866316882776], [1.309186631690091]] Formation Energy Fits By Size: [[1.2722355128242928, 1.2722511596366104], [1.2722423944646999], [1.2722638014319936], [1.272260119748465], [1.2722577477681123]] Relaxation Volume Fits By Size: [[3.5307685226484917, 3.5163902721292937], [3.5244448096937946], [3.5047734074713985], [3.5081565993335766], [3.510336271910683]] [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" 1.309186631695131 "source-unit" "eV" "source-std-uncert-value" 2.1997634576111828e-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" 3.614999085664749 "source-unit" "angstrom" } "host-b" { "source-value" 3.614999085664749 "source-unit" "angstrom" } "host-c" { "source-value" 3.614999085664749 "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" 3.5400000967996874 "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" 3.614999085664749 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614999085664749 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614999085664749 "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" 1.2722511596366104 "source-unit" "eV" "source-std-uncert-value" 2.5371458717510528e-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" 3.614999085664749 "source-unit" "angstrom" } "host-b" { "source-value" 3.614999085664749 "source-unit" "angstrom" } "host-c" { "source-value" 3.614999085664749 "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" 3.5400000967996874 "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" 3.614999085664749 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614999085664749 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614999085664749 "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" 3.5163902721292937 "source-unit" "angstrom^3" "source-std-uncert-value" 0.012666103184419547 } "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" 3.614999085664749 "source-unit" "angstrom" } "host-b" { "source-value" 3.614999085664749 "source-unit" "angstrom" } "host-c" { "source-value" 3.614999085664749 "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" ] } } ]