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_1959MedCutoff_Cu__MO_173787283511_004 [3.6131481304764748] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45259252 0. 0. ] [ 0. 14.45259252 0. ] [ 0. 0. 14.45259252]] Unrelaxed Cell Vector: [14.452592521905899, 0.0, 14.452592521905899, 0.0, 0.0, 14.452592521905899] Unrelaxed Cell Energy: -894.6598453654215 Energy of Unrelaxed Cell With Vacancy: -894.6598453654215 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:09 -887.670315* 0.7483 FIRE: 1 19:09:09 -887.737611* 0.6445 FIRE: 2 19:09:09 -887.834972* 0.4547 FIRE: 3 19:09:09 -887.912071* 0.2035 FIRE: 4 19:09:09 -887.937854* 0.1550 FIRE: 5 19:09:09 -887.939923* 0.1497 FIRE: 6 19:09:09 -887.943733* 0.1393 FIRE: 7 19:09:09 -887.948694* 0.1243 FIRE: 8 19:09:09 -887.954076* 0.1055 FIRE: 9 19:09:09 -887.959164* 0.0839 FIRE: 10 19:09:09 -887.963419* 0.0606 FIRE: 11 19:09:09 -887.966627* 0.0543 FIRE: 12 19:09:09 -887.969188* 0.0706 FIRE: 13 19:09:09 -887.971361* 0.0798 FIRE: 14 19:09:09 -887.973620* 0.0786 FIRE: 15 19:09:09 -887.976156* 0.0645 FIRE: 16 19:09:09 -887.978524* 0.0363 FIRE: 17 19:09:09 -887.979569* 0.0221 FIRE: 18 19:09:09 -887.979638* 0.0216 FIRE: 19 19:09:09 -887.979768* 0.0207 FIRE: 20 19:09:09 -887.979951* 0.0194 FIRE: 21 19:09:09 -887.980171* 0.0177 FIRE: 22 19:09:09 -887.980411* 0.0158 FIRE: 23 19:09:09 -887.980655* 0.0136 FIRE: 24 19:09:09 -887.980887* 0.0113 FIRE: 25 19:09:09 -887.981115* 0.0096 FIRE: 26 19:09:10 -887.981321* 0.0084 FIRE: 27 19:09:10 -887.981486* 0.0069 FIRE: 28 19:09:10 -887.981597* 0.0049 FIRE: 29 19:09:10 -887.981647* 0.0056 FIRE: 30 19:09:10 -887.981651* 0.0055 FIRE: 31 19:09:10 -887.981657* 0.0054 FIRE: 32 19:09:10 -887.981667* 0.0051 FIRE: 33 19:09:10 -887.981679* 0.0049 FIRE: 34 19:09:10 -887.981693* 0.0045 FIRE: 35 19:09:10 -887.981707* 0.0041 FIRE: 36 19:09:10 -887.981721* 0.0037 FIRE: 37 19:09:10 -887.981736* 0.0032 FIRE: 38 19:09:10 -887.981750* 0.0025 FIRE: 39 19:09:10 -887.981762* 0.0023 FIRE: 40 19:09:10 -887.981773* 0.0028 FIRE: 41 19:09:10 -887.981782* 0.0030 FIRE: 42 19:09:10 -887.981790* 0.0030 FIRE: 43 19:09:10 -887.981798* 0.0025 FIRE: 44 19:09:11 -887.981807* 0.0022 FIRE: 45 19:09:11 -887.981816* 0.0018 FIRE: 46 19:09:11 -887.981822* 0.0017 FIRE: 47 19:09:11 -887.981822* 0.0024 FIRE: 48 19:09:11 -887.981822* 0.0024 FIRE: 49 19:09:11 -887.981823* 0.0022 FIRE: 50 19:09:11 -887.981824* 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: 3.182398 Iterations: 312 Function evaluations: 590 Current VFE: 3.1823983501807334 Energy of Supercell: -894.6598453654215 Unrelaxed Cell Volume: 3018.8203915459067 Current Relaxed Cell Volume: 3016.3031668569574 Current Relaxation Volume: 2.517224688949227 Current Cell: [[1.44485748e+01 0.00000000e+00 0.00000000e+00] [4.15393128e-05 1.44485732e+01 0.00000000e+00] [3.95474116e-05 5.96111230e-05 1.44485750e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:39 -887.982682* 0.0016 FIRE: 1 19:09:39 -887.982683* 0.0014 FIRE: 2 19:09:39 -887.982685* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.182396 Iterations: 239 Function evaluations: 470 Current VFE: 3.18239554099398 Energy of Supercell: -894.6598453654215 Unrelaxed Cell Volume: 3018.8203915459067 Current Relaxed Cell Volume: 3016.303575991135 Current Relaxation Volume: 2.5168155547717106 Current Cell: [[ 1.44485745e+01 0.00000000e+00 0.00000000e+00] [-1.43715415e-07 1.44485757e+01 0.00000000e+00] [-6.38442155e-07 6.43315664e-07 1.44485747e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:58 -887.982685* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.182396 Iterations: 119 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:12 -887.982685* 0.0010 FIRE: 1 19:10:12 -887.982685* 0.0008 FIRE: 2 19:10:12 -887.982686* 0.0007 FIRE: 3 19:10:12 -887.982687* 0.0005 FIRE: 4 19:10:12 -887.982688* 0.0004 FIRE: 5 19:10:12 -887.982688* 0.0004 FIRE: 6 19:10:12 -887.982688* 0.0003 FIRE: 7 19:10:12 -887.982688* 0.0003 FIRE: 8 19:10:12 -887.982688* 0.0003 FIRE: 9 19:10:12 -887.982689* 0.0003 FIRE: 10 19:10:12 -887.982689* 0.0002 FIRE: 11 19:10:12 -887.982689* 0.0002 FIRE: 12 19:10:12 -887.982689* 0.0001 FIRE: 13 19:10:12 -887.982689* 0.0001 FIRE: 14 19:10:12 -887.982689* 0.0001 FIRE: 15 19:10:12 -887.982689* 0.0001 FIRE: 16 19:10:12 -887.982689* 0.0001 FIRE: 17 19:10:12 -887.982689* 0.0001 FIRE: 18 19:10:12 -887.982689* 0.0001 FIRE: 19 19:10:12 -887.982689* 0.0001 FIRE: 20 19:10:12 -887.982689* 0.0001 Optimization terminated successfully. Current function value: 3.182392 Iterations: 191 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 3.182391655848164 Vacancy Formation Energy (unrelaxed): 3.49476502095888 Unrelaxed Cell Volume: 3018.8203915459067 Relaxed Cell Volume: 3016.303575991135 Relaxation Volume: 2.5168155547717106 Relaxed Cell Vector: [14.448576021497065, -1.4202308740335968e-07, 14.448576076518343, -6.520321536214197e-07, 6.504380295297765e-07, 14.448576587242638] Unrelaxed Cell Vector: [14.452592521905899, 0.0, 14.452592521905899, 0.0, 0.0, 14.452592521905899] Relaxed Cell: [[ 1.44485760e+01 0.00000000e+00 0.00000000e+00] [-1.42023087e-07 1.44485761e+01 0.00000000e+00] [-6.52032154e-07 6.50438030e-07 1.44485766e+01]] Unrelaxed Cell: [[14.45259252 0. 0. ] [ 0. 14.45259252 0. ] [ 0. 0. 14.45259252]] Supercell Size: 5 Unrelaxed Cell: [[18.06574065 0. 0. ] [ 0. 18.06574065 0. ] [ 0. 0. 18.06574065]] Unrelaxed Cell Vector: [18.065740652382374, 0.0, 18.065740652382374, 0.0, 0.0, 18.065740652382374] Unrelaxed Cell Energy: -1747.3825104786058 Energy of Unrelaxed Cell With Vacancy: -1747.3825104786058 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:27 -1740.392980* 0.7483 FIRE: 1 19:10:27 -1740.460277* 0.6445 FIRE: 2 19:10:27 -1740.557639* 0.4547 FIRE: 3 19:10:27 -1740.634745* 0.2036 FIRE: 4 19:10:27 -1740.660581* 0.1552 FIRE: 5 19:10:27 -1740.662660* 0.1498 FIRE: 6 19:10:27 -1740.666491* 0.1395 FIRE: 7 19:10:27 -1740.671483* 0.1245 FIRE: 8 19:10:27 -1740.676905* 0.1057 FIRE: 9 19:10:27 -1740.682037* 0.0840 FIRE: 10 19:10:27 -1740.686334* 0.0606 FIRE: 11 19:10:27 -1740.689568* 0.0544 FIRE: 12 19:10:27 -1740.692125* 0.0707 FIRE: 13 19:10:27 -1740.694248* 0.0799 FIRE: 14 19:10:27 -1740.696402* 0.0785 FIRE: 15 19:10:27 -1740.698815* 0.0642 FIRE: 16 19:10:27 -1740.701145* 0.0359 FIRE: 17 19:10:27 -1740.702431* 0.0223 FIRE: 18 19:10:27 -1740.702528* 0.0219 FIRE: 19 19:10:27 -1740.702712* 0.0211 FIRE: 20 19:10:27 -1740.702970* 0.0198 FIRE: 21 19:10:27 -1740.703281* 0.0182 FIRE: 22 19:10:27 -1740.703621* 0.0163 FIRE: 23 19:10:27 -1740.703968* 0.0142 FIRE: 24 19:10:27 -1740.704300* 0.0120 FIRE: 25 19:10:27 -1740.704631* 0.0095 FIRE: 26 19:10:27 -1740.704937* 0.0088 FIRE: 27 19:10:27 -1740.705198* 0.0090 FIRE: 28 19:10:27 -1740.705403* 0.0084 FIRE: 29 19:10:27 -1740.705550* 0.0084 FIRE: 30 19:10:27 -1740.705645* 0.0110 FIRE: 31 19:10:27 -1740.705699* 0.0120 FIRE: 32 19:10:27 -1740.705711* 0.0118 FIRE: 33 19:10:27 -1740.705733* 0.0114 FIRE: 34 19:10:27 -1740.705765* 0.0107 FIRE: 35 19:10:27 -1740.705805* 0.0099 FIRE: 36 19:10:27 -1740.705849* 0.0090 FIRE: 37 19:10:27 -1740.705896* 0.0079 FIRE: 38 19:10:27 -1740.705943* 0.0067 FIRE: 39 19:10:27 -1740.705992* 0.0057 FIRE: 40 19:10:27 -1740.706040* 0.0050 FIRE: 41 19:10:27 -1740.706082* 0.0040 FIRE: 42 19:10:27 -1740.706114* 0.0026 FIRE: 43 19:10:27 -1740.706134* 0.0023 FIRE: 44 19:10:27 -1740.706144* 0.0024 FIRE: 45 19:10:27 -1740.706150* 0.0030 FIRE: 46 19:10:27 -1740.706152* 0.0029 FIRE: 47 19:10:27 -1740.706155* 0.0028 FIRE: 48 19:10:27 -1740.706160* 0.0027 FIRE: 49 19:10:27 -1740.706167* 0.0025 FIRE: 50 19:10:27 -1740.706174* 0.0023 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.181126 Iterations: 276 Function evaluations: 533 Current VFE: 3.1811261752732207 Energy of Supercell: -1747.3825104786058 Unrelaxed Cell Volume: 5896.1335772381035 Current Relaxed Cell Volume: 5893.651081108172 Current Relaxation Volume: 2.48249612993186 Current Cell: [[1.80632053e+01 0.00000000e+00 0.00000000e+00] [3.56106298e-05 1.80632031e+01 0.00000000e+00] [3.30890422e-05 7.99265311e-05 1.80632062e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:02 -1740.706619* 0.0029 FIRE: 1 19:11:02 -1740.706626* 0.0027 FIRE: 2 19:11:02 -1740.706638* 0.0022 FIRE: 3 19:11:02 -1740.706652* 0.0017 FIRE: 4 19:11:02 -1740.706665* 0.0015 FIRE: 5 19:11:03 -1740.706675* 0.0011 FIRE: 6 19:11:03 -1740.706682* 0.0013 FIRE: 7 19:11:03 -1740.706687* 0.0016 FIRE: 8 19:11:03 -1740.706692* 0.0016 FIRE: 9 19:11:03 -1740.706698* 0.0017 FIRE: 10 19:11:03 -1740.706704* 0.0015 FIRE: 11 19:11:03 -1740.706708* 0.0010 FIRE: 12 19:11:03 -1740.706706* 0.0007 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.181039 Iterations: 264 Function evaluations: 507 Current VFE: 3.1810389846025373 Energy of Supercell: -1747.3825104786058 Unrelaxed Cell Volume: 5896.1335772381035 Current Relaxed Cell Volume: 5893.61045299278 Current Relaxation Volume: 2.523124245323743 Current Cell: [[1.80631630e+01 0.00000000e+00 0.00000000e+00] [3.03717248e-05 1.80631625e+01 0.00000000e+00] [5.12855242e-05 1.07585705e-05 1.80631645e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:48 -1740.706706* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.181039 Iterations: 217 Function evaluations: 432 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:17 -1740.706706* 0.0007 FIRE: 1 19:12:17 -1740.706707* 0.0006 FIRE: 2 19:12:17 -1740.706708* 0.0005 FIRE: 3 19:12:17 -1740.706708* 0.0004 FIRE: 4 19:12:17 -1740.706709* 0.0003 FIRE: 5 19:12:18 -1740.706709* 0.0003 FIRE: 6 19:12:18 -1740.706709* 0.0004 FIRE: 7 19:12:18 -1740.706710* 0.0003 FIRE: 8 19:12:18 -1740.706710* 0.0003 FIRE: 9 19:12:18 -1740.706710* 0.0003 FIRE: 10 19:12:18 -1740.706710* 0.0002 FIRE: 11 19:12:18 -1740.706710* 0.0002 FIRE: 12 19:12:18 -1740.706710* 0.0001 FIRE: 13 19:12:18 -1740.706710* 0.0001 FIRE: 14 19:12:18 -1740.706710* 0.0001 FIRE: 15 19:12:18 -1740.706710* 0.0001 FIRE: 16 19:12:18 -1740.706710* 0.0001 FIRE: 17 19:12:18 -1740.706710* 0.0001 FIRE: 18 19:12:18 -1740.706710* 0.0001 FIRE: 19 19:12:18 -1740.706710* 0.0001 FIRE: 20 19:12:18 -1740.706710* 0.0001 Optimization terminated successfully. Current function value: 3.181035 Iterations: 329 Function evaluations: 646 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 3.1810349960317126 Vacancy Formation Energy (unrelaxed): 3.494765020960358 Unrelaxed Cell Volume: 5896.1335772381035 Relaxed Cell Volume: 5893.61045299278 Relaxation Volume: 2.523124245323743 Relaxed Cell Vector: [18.06316648979479, -2.605191859287172e-07, 18.063165040766616, -4.3856235363554e-07, 8.194334104753575e-07, 18.06316554791299] Unrelaxed Cell Vector: [18.065740652382374, 0.0, 18.065740652382374, 0.0, 0.0, 18.065740652382374] Relaxed Cell: [[ 1.80631665e+01 0.00000000e+00 0.00000000e+00] [-2.60519186e-07 1.80631650e+01 0.00000000e+00] [-4.38562354e-07 8.19433410e-07 1.80631655e+01]] Unrelaxed Cell: [[18.06574065 0. 0. ] [ 0. 18.06574065 0. ] [ 0. 0. 18.06574065]] Supercell Size: 6 Unrelaxed Cell: [[21.67888878 0. 0. ] [ 0. 21.67888878 0. ] [ 0. 0. 21.67888878]] Unrelaxed Cell Vector: [21.67888878285885, 0.0, 21.67888878285885, 0.0, 0.0, 21.67888878285885] Unrelaxed Cell Energy: -3019.4769781078085 Energy of Unrelaxed Cell With Vacancy: -3019.4769781078085 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:06 -3012.487448* 0.7483 FIRE: 1 19:13:06 -3012.554745* 0.6445 FIRE: 2 19:13:06 -3012.652106* 0.4547 FIRE: 3 19:13:06 -3012.729211* 0.2036 FIRE: 4 19:13:06 -3012.755042* 0.1552 FIRE: 5 19:13:06 -3012.757121* 0.1498 FIRE: 6 19:13:06 -3012.760951* 0.1395 FIRE: 7 19:13:07 -3012.765942* 0.1245 FIRE: 8 19:13:07 -3012.771363* 0.1057 FIRE: 9 19:13:07 -3012.776494* 0.0840 FIRE: 10 19:13:07 -3012.780791* 0.0607 FIRE: 11 19:13:07 -3012.784030* 0.0544 FIRE: 12 19:13:07 -3012.786596* 0.0708 FIRE: 13 19:13:07 -3012.788739* 0.0799 FIRE: 14 19:13:07 -3012.790921* 0.0786 FIRE: 15 19:13:07 -3012.793364* 0.0642 FIRE: 16 19:13:07 -3012.795708* 0.0360 FIRE: 17 19:13:07 -3012.796952* 0.0221 FIRE: 18 19:13:07 -3012.797043* 0.0217 FIRE: 19 19:13:07 -3012.797218* 0.0208 FIRE: 20 19:13:07 -3012.797463* 0.0195 FIRE: 21 19:13:07 -3012.797759* 0.0179 FIRE: 22 19:13:07 -3012.798086* 0.0160 FIRE: 23 19:13:07 -3012.798421* 0.0139 FIRE: 24 19:13:07 -3012.798747* 0.0117 FIRE: 25 19:13:07 -3012.799078* 0.0093 FIRE: 26 19:13:07 -3012.799394* 0.0084 FIRE: 27 19:13:07 -3012.799679* 0.0073 FIRE: 28 19:13:07 -3012.799921* 0.0064 FIRE: 29 19:13:08 -3012.800117* 0.0079 FIRE: 30 19:13:08 -3012.800271* 0.0105 FIRE: 31 19:13:08 -3012.800394* 0.0116 FIRE: 32 19:13:08 -3012.800508* 0.0111 FIRE: 33 19:13:08 -3012.800647* 0.0142 FIRE: 34 19:13:08 -3012.800831* 0.0147 FIRE: 35 19:13:08 -3012.801016* 0.0105 FIRE: 36 19:13:08 -3012.801104* 0.0039 FIRE: 37 19:13:08 -3012.801114* 0.0037 FIRE: 38 19:13:08 -3012.801132* 0.0033 FIRE: 39 19:13:08 -3012.801154* 0.0026 FIRE: 40 19:13:08 -3012.801177* 0.0021 FIRE: 41 19:13:08 -3012.801198* 0.0018 FIRE: 42 19:13:08 -3012.801215* 0.0019 FIRE: 43 19:13:08 -3012.801229* 0.0019 FIRE: 44 19:13:08 -3012.801241* 0.0017 FIRE: 45 19:13:08 -3012.801251* 0.0015 FIRE: 46 19:13:08 -3012.801257* 0.0015 FIRE: 47 19:13:08 -3012.801259* 0.0011 FIRE: 48 19:13:08 -3012.801260* 0.0011 FIRE: 49 19:13:08 -3012.801261* 0.0010 FIRE: 50 19:13:08 -3012.801263* 0.0009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.180683 Iterations: 324 Function evaluations: 588 Current VFE: 3.1806829888173525 Energy of Supercell: -3019.4769781078085 Unrelaxed Cell Volume: 10188.518821467433 Current Relaxed Cell Volume: 10185.996007565502 Current Relaxation Volume: 2.522813901930931 Current Cell: [[ 2.16770989e+01 0.00000000e+00 0.00000000e+00] [-5.64401950e-07 2.16770993e+01 0.00000000e+00] [ 7.96920286e-07 8.21619771e-07 2.16770998e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:19 -3012.801530* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.180683 Iterations: 131 Function evaluations: 302 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:51 -3012.801530* 0.0009 FIRE: 1 19:14:51 -3012.801532* 0.0009 FIRE: 2 19:14:51 -3012.801535* 0.0007 FIRE: 3 19:14:51 -3012.801539* 0.0005 FIRE: 4 19:14:51 -3012.801541* 0.0006 FIRE: 5 19:14:51 -3012.801543* 0.0007 FIRE: 6 19:14:51 -3012.801544* 0.0006 FIRE: 7 19:14:51 -3012.801545* 0.0005 FIRE: 8 19:14:51 -3012.801545* 0.0006 FIRE: 9 19:14:51 -3012.801545* 0.0006 FIRE: 10 19:14:51 -3012.801545* 0.0005 FIRE: 11 19:14:51 -3012.801546* 0.0005 FIRE: 12 19:14:51 -3012.801546* 0.0004 FIRE: 13 19:14:51 -3012.801546* 0.0003 FIRE: 14 19:14:52 -3012.801547* 0.0003 FIRE: 15 19:14:52 -3012.801547* 0.0003 FIRE: 16 19:14:52 -3012.801547* 0.0002 FIRE: 17 19:14:52 -3012.801548* 0.0002 FIRE: 18 19:14:52 -3012.801548* 0.0002 FIRE: 19 19:14:52 -3012.801548* 0.0002 FIRE: 20 19:14:52 -3012.801548* 0.0002 Optimization terminated successfully. Current function value: 3.180665 Iterations: 176 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 3.180665104844593 Vacancy Formation Energy (unrelaxed): 3.494765020965133 Unrelaxed Cell Volume: 10188.518821467433 Relaxed Cell Volume: 10185.996007565502 Relaxation Volume: 2.522813901930931 Relaxed Cell Vector: [21.67709884527563, -5.841170890349691e-07, 21.677099993095343, 7.804931717506066e-07, 8.37807913283445e-07, 21.677100734581007] Unrelaxed Cell Vector: [21.67888878285885, 0.0, 21.67888878285885, 0.0, 0.0, 21.67888878285885] Relaxed Cell: [[ 2.16770988e+01 0.00000000e+00 0.00000000e+00] [-5.84117089e-07 2.16771000e+01 0.00000000e+00] [ 7.80493172e-07 8.37807913e-07 2.16771007e+01]] Unrelaxed Cell: [[21.67888878 0. 0. ] [ 0. 21.67888878 0. ] [ 0. 0. 21.67888878]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [3.49476502095888, 3.494765020960358, 3.494765020965133] Formation Energy By Size: [3.182391655848164, 3.1810349960317126, 3.180665104844593] Relaxation Volume By Size: [2.5168155547717106, 2.523124245323743, 2.522813901930931] [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: [3.49476502 3.49476502] Fitting Results: (array([ 3.49476502e+00, -1.93806045e-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: [3.18239166 3.181035 ] Fitting Results: (array([3.17961162, 0.1779226 ]), 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: [2.51681555 2.52312425] Fitting Results: (array([ 2.5297432 , -0.82736925]), 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: [3.49476502 3.49476502] Fitting Results: (array([ 3.49476502e+00, -1.41674791e-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: [3.181035 3.1806651] Fitting Results: (array([3.18015701, 0.10974793]), 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: [2.52312425 2.5228139 ] Fitting Results: (array([2.52238761, 0.09207991]), 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: [3.49476502 3.49476502 3.49476502] Fitting Results: (array([ 3.49476502e+00, -5.04784855e-10]), array([5.18755352e-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: [3.18239166 3.181035 3.1806651 ] Fitting Results: (array([3.17985149, 0.16058592]), array([1.61219715e-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: [2.51681555 2.52312425 2.5228139 ] Fitting Results: (array([ 2.52650813, -0.59355523]), array([2.93242947e-06]), 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: [3.49476502 3.49476502 3.49476502] Fitting Results: (array([ 3.49476502e+00, -6.72055539e-09, 2.15789717e-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: [3.18239166 3.181035 3.1806651 ] Fitting Results: (array([ 3.18059766, -0.18592965, 1.20298033]), 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: [2.51681555 2.52312425 2.5228139 ] Fitting Results: (array([ 2.51644468, 4.07978572, -16.22419801]), 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: [3.49476502 3.49476502 3.49476502] Fitting Results: (array([ 3.49476502e+00, -3.78550215e-09, 4.17122858e-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: [3.18239166 3.181035 3.1806651 ] Fitting Results: (array([ 3.18046933, -0.02230687, 2.32536842]), 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: [2.51681555 2.52312425 2.5228139 ] Fitting Results: (array([ 2.51817544, 1.87305941, -31.36147513]), 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: [3.49476502 3.49476502 3.49476502] Fitting Results: (array([ 3.49476502e+00, -2.82138834e-09, 1.11220634e-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: [3.18239166 3.181035 3.1806651 ] Fitting Results: (array([3.18038665, 0.03144036, 6.20030631]), 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: [2.51681555 2.52312425 2.5228139 ] Fitting Results: (array([ 2.51929051, 1.14818825, -83.62148154]), 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: [[3.4947650209619066, 3.494765020971692], [3.4947650209662116], [3.4947650209795977], [3.4947650209772965], [3.49476502097581]] Formation Energy Fits By Size: [[3.17961161524068, 3.1801570125545937], [3.179851486986888], [3.180597664689014], [3.180469333098768], [3.1803866535288714]] Relaxation Volume Fits By Size: [[2.5297431993455457, 2.522387606061684], [2.5265081283974817], [2.5164446763886312], [2.518175442124437], [2.51929051415269]] [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" 3.494765020971692 "source-unit" "eV" "source-std-uncert-value" 1.7883972759593164e-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" 3.6131481304764748 "source-unit" "angstrom" } "host-b" { "source-value" 3.6131481304764748 "source-unit" "angstrom" } "host-c" { "source-value" 3.6131481304764748 "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" 3.494765020957702 "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" 3.6131481304764748 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6131481304764748 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6131481304764748 "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" 3.1801570125545937 "source-unit" "eV" "source-std-uncert-value" 0.0004410148977653402 } "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" 3.6131481304764748 "source-unit" "angstrom" } "host-b" { "source-value" 3.6131481304764748 "source-unit" "angstrom" } "host-c" { "source-value" 3.6131481304764748 "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" 3.494765020957702 "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" 3.6131481304764748 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6131481304764748 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6131481304764748 "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" 2.522387606061684 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005993359100633169 } "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" 3.6131481304764748 "source-unit" "angstrom" } "host-b" { "source-value" 3.6131481304764748 "source-unit" "angstrom" } "host-c" { "source-value" 3.6131481304764748 "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" ] } } ]