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: V bcc MEAM_LAMMPS_ShimLeeFleury_2011_VH__MO_072444764353_002 [3.031088910996914] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.15544455 0. 0. ] [ 0. 15.15544455 0. ] [ 0. 0. 15.15544455]] Unrelaxed Cell Vector: [15.15544455498457, 0.0, 15.15544455498457, 0.0, 0.0, 15.15544455498457] Unrelaxed Cell Energy: -1325.0000007352357 Energy of Unrelaxed Cell With Vacancy: -1325.0000007352357 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:45 -1317.342327* 0.4998 FIRE: 1 19:09:45 -1317.365132* 0.4737 FIRE: 2 19:09:45 -1317.406299* 0.4228 FIRE: 3 19:09:45 -1317.457892* 0.3499 FIRE: 4 19:09:45 -1317.510271* 0.2598 FIRE: 5 19:09:45 -1317.554378* 0.1595 FIRE: 6 19:09:45 -1317.583990* 0.0792 FIRE: 7 19:09:45 -1317.597396* 0.0555 FIRE: 8 19:09:45 -1317.597023* 0.1085 FIRE: 9 19:09:45 -1317.597535* 0.1065 FIRE: 10 19:09:45 -1317.598521* 0.1026 FIRE: 11 19:09:45 -1317.599907* 0.0968 FIRE: 12 19:09:45 -1317.601593* 0.0891 FIRE: 13 19:09:45 -1317.603453* 0.0799 FIRE: 14 19:09:45 -1317.605353* 0.0690 FIRE: 15 19:09:45 -1317.607157* 0.0569 FIRE: 16 19:09:45 -1317.608887* 0.0423 FIRE: 17 19:09:46 -1317.610316* 0.0250 FIRE: 18 19:09:46 -1317.611182* 0.0108 FIRE: 19 19:09:46 -1317.611291* 0.0144 FIRE: 20 19:09:46 -1317.611302* 0.0142 FIRE: 21 19:09:46 -1317.611324* 0.0139 FIRE: 22 19:09:46 -1317.611356* 0.0134 FIRE: 23 19:09:46 -1317.611396* 0.0127 FIRE: 24 19:09:46 -1317.611441* 0.0119 FIRE: 25 19:09:46 -1317.611491* 0.0109 FIRE: 26 19:09:46 -1317.611543* 0.0098 FIRE: 27 19:09:46 -1317.611599* 0.0085 FIRE: 28 19:09:46 -1317.611656* 0.0069 FIRE: 29 19:09:46 -1317.611709* 0.0050 FIRE: 30 19:09:46 -1317.611752* 0.0029 FIRE: 31 19:09:46 -1317.611776* 0.0028 FIRE: 32 19:09:46 -1317.611781* 0.0033 FIRE: 33 19:09:46 -1317.611781* 0.0033 FIRE: 34 19:09:46 -1317.611783* 0.0032 FIRE: 35 19:09:46 -1317.611784* 0.0031 FIRE: 36 19:09:46 -1317.611786* 0.0030 FIRE: 37 19:09:46 -1317.611788* 0.0028 FIRE: 38 19:09:46 -1317.611791* 0.0026 FIRE: 39 19:09:46 -1317.611794* 0.0024 FIRE: 40 19:09:46 -1317.611797* 0.0022 FIRE: 41 19:09:46 -1317.611801* 0.0020 FIRE: 42 19:09:46 -1317.611805* 0.0018 FIRE: 43 19:09:46 -1317.611808* 0.0015 FIRE: 44 19:09:46 -1317.611811* 0.0011 FIRE: 45 19:09:46 -1317.611814* 0.0007 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.080949 Iterations: 290 Function evaluations: 556 Current VFE: 2.080948858444799 Energy of Supercell: -1325.0000007352357 Unrelaxed Cell Volume: 3481.016166058219 Current Relaxed Cell Volume: 3473.8219734650884 Current Relaxation Volume: 7.194192593130538 Current Cell: [[1.51449966e+01 0.00000000e+00 0.00000000e+00] [1.97671677e-05 1.51449969e+01 0.00000000e+00] [1.10545515e-05 1.17750105e-04 1.51449969e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:56 -1317.619052* 0.0050 FIRE: 1 19:09:56 -1317.619054* 0.0047 FIRE: 2 19:09:56 -1317.619059* 0.0043 FIRE: 3 19:09:56 -1317.619065* 0.0036 FIRE: 4 19:09:56 -1317.619071* 0.0027 FIRE: 5 19:09:56 -1317.619077* 0.0018 FIRE: 6 19:09:56 -1317.619082* 0.0010 FIRE: 7 19:09:56 -1317.619084* 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.080916 Iterations: 210 Function evaluations: 427 Current VFE: 2.0809164448673982 Energy of Supercell: -1325.0000007352357 Unrelaxed Cell Volume: 3481.016166058219 Current Relaxed Cell Volume: 3473.8002184727984 Current Relaxation Volume: 7.215947585420508 Current Cell: [[1.51449651e+01 0.00000000e+00 0.00000000e+00] [2.36805530e-05 1.51449651e+01 0.00000000e+00] [1.51694051e-05 1.00732273e-06 1.51449654e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:59 -1317.619084* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.080916 Iterations: 195 Function evaluations: 414 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:02 -1317.619084* 0.0008 FIRE: 1 19:10:02 -1317.619084* 0.0008 FIRE: 2 19:10:02 -1317.619085* 0.0007 FIRE: 3 19:10:02 -1317.619085* 0.0006 FIRE: 4 19:10:02 -1317.619086* 0.0005 FIRE: 5 19:10:02 -1317.619086* 0.0003 FIRE: 6 19:10:02 -1317.619086* 0.0003 FIRE: 7 19:10:02 -1317.619087* 0.0003 FIRE: 8 19:10:02 -1317.619087* 0.0003 FIRE: 9 19:10:02 -1317.619087* 0.0002 FIRE: 10 19:10:02 -1317.619087* 0.0002 FIRE: 11 19:10:02 -1317.619087* 0.0002 FIRE: 12 19:10:02 -1317.619087* 0.0002 FIRE: 13 19:10:02 -1317.619087* 0.0002 FIRE: 14 19:10:02 -1317.619087* 0.0001 FIRE: 15 19:10:02 -1317.619087* 0.0001 FIRE: 16 19:10:02 -1317.619087* 0.0001 FIRE: 17 19:10:02 -1317.619087* 0.0000 FIRE: 18 19:10:02 -1317.619087* 0.0000 FIRE: 19 19:10:02 -1317.619087* 0.0001 FIRE: 20 19:10:02 -1317.619087* 0.0001 Optimization terminated successfully. Current function value: 2.080914 Iterations: 253 Function evaluations: 534 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.0809139618568224 Vacancy Formation Energy (unrelaxed): 2.357673413470593 Unrelaxed Cell Volume: 3481.016166058219 Relaxed Cell Volume: 3473.8002184727984 Relaxation Volume: 7.215947585420508 Relaxed Cell Vector: [15.14496265571513, -7.999485574000139e-07, 15.144962317319523, 6.544985257437434e-07, 1.8579125617846765e-06, 15.144962100116487] Unrelaxed Cell Vector: [15.15544455498457, 0.0, 15.15544455498457, 0.0, 0.0, 15.15544455498457] Relaxed Cell: [[ 1.51449627e+01 0.00000000e+00 0.00000000e+00] [-7.99948557e-07 1.51449623e+01 0.00000000e+00] [ 6.54498526e-07 1.85791256e-06 1.51449621e+01]] Unrelaxed Cell: [[15.15544455 0. 0. ] [ 0. 15.15544455 0. ] [ 0. 0. 15.15544455]] Supercell Size: 6 Unrelaxed Cell: [[18.18653347 0. 0. ] [ 0. 18.18653347 0. ] [ 0. 0. 18.18653347]] Unrelaxed Cell Vector: [18.186533465981483, 0.0, 18.186533465981483, 0.0, 0.0, 18.186533465981483] Unrelaxed Cell Energy: -2289.6000012704535 Energy of Unrelaxed Cell With Vacancy: -2289.6000012704535 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:07 -2281.942328* 0.4998 FIRE: 1 19:10:07 -2281.965133* 0.4737 FIRE: 2 19:10:07 -2282.006299* 0.4228 FIRE: 3 19:10:07 -2282.057894* 0.3499 FIRE: 4 19:10:07 -2282.110278* 0.2598 FIRE: 5 19:10:07 -2282.154398* 0.1595 FIRE: 6 19:10:07 -2282.184045* 0.0793 FIRE: 7 19:10:07 -2282.197535* 0.0556 FIRE: 8 19:10:07 -2282.197377* 0.1085 FIRE: 9 19:10:07 -2282.197905* 0.1065 FIRE: 10 19:10:07 -2282.198922* 0.1026 FIRE: 11 19:10:07 -2282.200357* 0.0967 FIRE: 12 19:10:07 -2282.202107* 0.0891 FIRE: 13 19:10:07 -2282.204051* 0.0798 FIRE: 14 19:10:07 -2282.206053* 0.0690 FIRE: 15 19:10:07 -2282.207979* 0.0568 FIRE: 16 19:10:07 -2282.209869* 0.0422 FIRE: 17 19:10:07 -2282.211510* 0.0251 FIRE: 18 19:10:07 -2282.212652* 0.0113 FIRE: 19 19:10:07 -2282.213109* 0.0140 FIRE: 20 19:10:07 -2282.213125* 0.0138 FIRE: 21 19:10:07 -2282.213155* 0.0135 FIRE: 22 19:10:07 -2282.213200* 0.0130 FIRE: 23 19:10:07 -2282.213256* 0.0124 FIRE: 24 19:10:07 -2282.213322* 0.0116 FIRE: 25 19:10:07 -2282.213395* 0.0107 FIRE: 26 19:10:07 -2282.213473* 0.0097 FIRE: 27 19:10:08 -2282.213562* 0.0085 FIRE: 28 19:10:08 -2282.213658* 0.0071 FIRE: 29 19:10:08 -2282.213758* 0.0054 FIRE: 30 19:10:08 -2282.213856* 0.0038 FIRE: 31 19:10:08 -2282.213945* 0.0039 FIRE: 32 19:10:08 -2282.214021* 0.0045 FIRE: 33 19:10:08 -2282.214084* 0.0053 FIRE: 34 19:10:08 -2282.214138* 0.0060 FIRE: 35 19:10:08 -2282.214187* 0.0059 FIRE: 36 19:10:08 -2282.214229* 0.0047 FIRE: 37 19:10:08 -2282.214251* 0.0026 FIRE: 38 19:10:08 -2282.214252* 0.0026 FIRE: 39 19:10:08 -2282.214255* 0.0024 FIRE: 40 19:10:08 -2282.214259* 0.0022 FIRE: 41 19:10:08 -2282.214264* 0.0019 FIRE: 42 19:10:08 -2282.214269* 0.0016 FIRE: 43 19:10:08 -2282.214273* 0.0013 FIRE: 44 19:10:08 -2282.214278* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.081518 Iterations: 178 Function evaluations: 385 Current VFE: 2.081517736283786 Energy of Supercell: -2289.6000012704535 Unrelaxed Cell Volume: 6015.195934948596 Current Relaxed Cell Volume: 6007.997098449294 Current Relaxation Volume: 7.1988364993021605 Current Cell: [[1.81792761e+01 0.00000000e+00 0.00000000e+00] [1.89521292e-05 1.81792750e+01 0.00000000e+00] [8.86791234e-05 2.31206444e-05 1.81792755e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:18 -2282.218484* 0.0016 FIRE: 1 19:10:18 -2282.218485* 0.0016 FIRE: 2 19:10:18 -2282.218487* 0.0015 FIRE: 3 19:10:18 -2282.218490* 0.0013 FIRE: 4 19:10:18 -2282.218493* 0.0011 FIRE: 5 19:10:18 -2282.218495* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.081506 Iterations: 266 Function evaluations: 508 Current VFE: 2.081505968153124 Energy of Supercell: -2289.6000012704535 Unrelaxed Cell Volume: 6015.195934948596 Current Relaxed Cell Volume: 6007.991761451007 Current Relaxation Volume: 7.204173497589181 Current Cell: [[ 1.81792694e+01 0.00000000e+00 0.00000000e+00] [ 4.14446207e-06 1.81792703e+01 0.00000000e+00] [-1.52110324e-07 -3.06291960e-06 1.81792706e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:30 -2282.218495* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.081506 Iterations: 124 Function evaluations: 298 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:36 -2282.218495* 0.0008 FIRE: 1 19:10:36 -2282.218496* 0.0008 FIRE: 2 19:10:36 -2282.218496* 0.0007 FIRE: 3 19:10:36 -2282.218496* 0.0006 FIRE: 4 19:10:36 -2282.218497* 0.0005 FIRE: 5 19:10:36 -2282.218498* 0.0003 FIRE: 6 19:10:36 -2282.218498* 0.0002 FIRE: 7 19:10:36 -2282.218498* 0.0001 FIRE: 8 19:10:36 -2282.218498* 0.0002 FIRE: 9 19:10:36 -2282.218498* 0.0002 FIRE: 10 19:10:36 -2282.218498* 0.0001 FIRE: 11 19:10:36 -2282.218498* 0.0001 FIRE: 12 19:10:36 -2282.218498* 0.0001 FIRE: 13 19:10:36 -2282.218498* 0.0001 FIRE: 14 19:10:36 -2282.218498* 0.0001 FIRE: 15 19:10:36 -2282.218498* 0.0001 FIRE: 16 19:10:36 -2282.218498* 0.0001 FIRE: 17 19:10:36 -2282.218498* 0.0001 FIRE: 18 19:10:36 -2282.218498* 0.0001 FIRE: 19 19:10:36 -2282.218498* 0.0000 FIRE: 20 19:10:36 -2282.218499* 0.0000 Optimization terminated successfully. Current function value: 2.081503 Iterations: 164 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.081502765257028 Vacancy Formation Energy (unrelaxed): 2.357673413469456 Unrelaxed Cell Volume: 6015.195934948596 Relaxed Cell Volume: 6007.991761451007 Relaxation Volume: 7.204173497589181 Relaxed Cell Vector: [18.179266573194298, 4.148185385229347e-06, 18.179266586912252, -1.5571666698630242e-07, -3.1298034547931584e-06, 18.17926666237428] Unrelaxed Cell Vector: [18.186533465981483, 0.0, 18.186533465981483, 0.0, 0.0, 18.186533465981483] Relaxed Cell: [[ 1.81792666e+01 0.00000000e+00 0.00000000e+00] [ 4.14818539e-06 1.81792666e+01 0.00000000e+00] [-1.55716667e-07 -3.12980345e-06 1.81792667e+01]] Unrelaxed Cell: [[18.18653347 0. 0. ] [ 0. 18.18653347 0. ] [ 0. 0. 18.18653347]] Supercell Size: 7 Unrelaxed Cell: [[21.21762238 0. 0. ] [ 0. 21.21762238 0. ] [ 0. 0. 21.21762238]] Unrelaxed Cell Vector: [21.217622376978397, 0.0, 21.217622376978397, 0.0, 0.0, 21.217622376978397] Unrelaxed Cell Energy: -3635.8000020174027 Energy of Unrelaxed Cell With Vacancy: -3635.8000020174027 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:40 -3628.142329* 0.4998 FIRE: 1 19:10:40 -3628.165133* 0.4737 FIRE: 2 19:10:40 -3628.206300* 0.4228 FIRE: 3 19:10:40 -3628.257895* 0.3499 FIRE: 4 19:10:40 -3628.310279* 0.2598 FIRE: 5 19:10:40 -3628.354400* 0.1595 FIRE: 6 19:10:40 -3628.384049* 0.0793 FIRE: 7 19:10:40 -3628.397547* 0.0556 FIRE: 8 19:10:40 -3628.397413* 0.1085 FIRE: 9 19:10:40 -3628.397943* 0.1065 FIRE: 10 19:10:40 -3628.398966* 0.1026 FIRE: 11 19:10:40 -3628.400409* 0.0967 FIRE: 12 19:10:40 -3628.402171* 0.0891 FIRE: 13 19:10:40 -3628.404130* 0.0798 FIRE: 14 19:10:40 -3628.406153* 0.0690 FIRE: 15 19:10:40 -3628.408106* 0.0568 FIRE: 16 19:10:40 -3628.410036* 0.0422 FIRE: 17 19:10:40 -3628.411735* 0.0251 FIRE: 18 19:10:40 -3628.412966* 0.0114 FIRE: 19 19:10:40 -3628.413554* 0.0138 FIRE: 20 19:10:40 -3628.413529* 0.0315 FIRE: 21 19:10:40 -3628.413563* 0.0311 FIRE: 22 19:10:40 -3628.413631* 0.0303 FIRE: 23 19:10:40 -3628.413727* 0.0291 FIRE: 24 19:10:40 -3628.413848* 0.0275 FIRE: 25 19:10:40 -3628.413987* 0.0256 FIRE: 26 19:10:40 -3628.414136* 0.0234 FIRE: 27 19:10:40 -3628.414290* 0.0209 FIRE: 28 19:10:40 -3628.414455* 0.0179 FIRE: 29 19:10:40 -3628.414623* 0.0143 FIRE: 30 19:10:40 -3628.414778* 0.0101 FIRE: 31 19:10:41 -3628.414907* 0.0054 FIRE: 32 19:10:41 -3628.414997* 0.0048 FIRE: 33 19:10:41 -3628.415051* 0.0066 FIRE: 34 19:10:41 -3628.415085* 0.0082 FIRE: 35 19:10:41 -3628.415122* 0.0108 FIRE: 36 19:10:41 -3628.415179* 0.0121 FIRE: 37 19:10:41 -3628.415254* 0.0115 FIRE: 38 19:10:41 -3628.415320* 0.0090 FIRE: 39 19:10:41 -3628.415331* 0.0046 FIRE: 40 19:10:41 -3628.415334* 0.0045 FIRE: 41 19:10:41 -3628.415340* 0.0044 FIRE: 42 19:10:41 -3628.415349* 0.0041 FIRE: 43 19:10:41 -3628.415359* 0.0038 FIRE: 44 19:10:41 -3628.415369* 0.0034 FIRE: 45 19:10:41 -3628.415379* 0.0029 FIRE: 46 19:10:41 -3628.415388* 0.0024 FIRE: 47 19:10:41 -3628.415395* 0.0017 FIRE: 48 19:10:41 -3628.415400* 0.0009 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.081947 Iterations: 273 Function evaluations: 528 Current VFE: 2.0819474485929277 Energy of Supercell: -3635.8000020174027 Unrelaxed Cell Volume: 9551.908359663745 Current Relaxed Cell Volume: 9544.707016576123 Current Relaxation Volume: 7.201343087621353 Current Cell: [[2.12122890e+01 0.00000000e+00 0.00000000e+00] [1.80223093e-05 2.12122892e+01 0.00000000e+00] [5.85671346e-05 4.68618765e-05 2.12122885e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:58 -3628.418055* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.081947 Iterations: 303 Function evaluations: 547 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:17 -3628.418055* 0.0010 FIRE: 1 19:11:17 -3628.418055* 0.0009 FIRE: 2 19:11:17 -3628.418057* 0.0008 FIRE: 3 19:11:17 -3628.418058* 0.0006 FIRE: 4 19:11:17 -3628.418060* 0.0005 FIRE: 5 19:11:17 -3628.418062* 0.0004 FIRE: 6 19:11:17 -3628.418064* 0.0004 FIRE: 7 19:11:17 -3628.418065* 0.0005 FIRE: 8 19:11:17 -3628.418066* 0.0005 FIRE: 9 19:11:17 -3628.418067* 0.0005 FIRE: 10 19:11:17 -3628.418068* 0.0006 FIRE: 11 19:11:17 -3628.418068* 0.0005 FIRE: 12 19:11:17 -3628.418068* 0.0005 FIRE: 13 19:11:17 -3628.418069* 0.0004 FIRE: 14 19:11:17 -3628.418069* 0.0004 FIRE: 15 19:11:17 -3628.418069* 0.0003 FIRE: 16 19:11:17 -3628.418069* 0.0003 FIRE: 17 19:11:17 -3628.418069* 0.0002 FIRE: 18 19:11:17 -3628.418069* 0.0001 FIRE: 19 19:11:17 -3628.418069* 0.0000 FIRE: 20 19:11:17 -3628.418069* 0.0000 Optimization terminated successfully. Current function value: 2.081933 Iterations: 336 Function evaluations: 660 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.08193318613894 Vacancy Formation Energy (unrelaxed): 2.357673413467637 Unrelaxed Cell Volume: 9551.908359663745 Relaxed Cell Volume: 9544.707016576123 Relaxation Volume: 7.201343087621353 Relaxed Cell Vector: [21.212288148715828, 1.4518162249277644e-07, 21.21228827443977, 1.7340669134680023e-07, 6.083829204775409e-07, 21.212287824215316] Unrelaxed Cell Vector: [21.217622376978397, 0.0, 21.217622376978397, 0.0, 0.0, 21.217622376978397] Relaxed Cell: [[2.12122881e+01 0.00000000e+00 0.00000000e+00] [1.45181622e-07 2.12122883e+01 0.00000000e+00] [1.73406691e-07 6.08382920e-07 2.12122878e+01]] Unrelaxed Cell: [[21.21762238 0. 0. ] [ 0. 21.21762238 0. ] [ 0. 0. 21.21762238]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.357673413470593, 2.357673413469456, 2.357673413467637] Formation Energy By Size: [2.0809139618568224, 2.081502765257028, 2.08193318613894] Relaxation Volume By Size: [7.215947585420508, 7.204173497589181, 7.201343087621353] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.35767341 2.35767341] Fitting Results: (array([2.35767341e+00, 3.37276566e-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: [2.08091396 2.08150277] Fitting Results: (array([ 2.08231156, -0.17469991]), 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: [7.21594759 7.2041735 ] Fitting Results: (array([7.1880003 , 3.49341068]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.35767341 2.35767341] Fitting Results: (array([2.35767341e+00, 1.06103064e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.08150277 2.08193319] Fitting Results: (array([ 2.08266524, -0.25109466]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [7.2041735 7.20134309] Fitting Results: (array([7.19652916, 1.65117649]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.35767341 2.35767341 2.35767341] Fitting Results: (array([2.35767341e+00, 5.47507108e-10]), array([4.35407065e-25]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.08091396 2.08150277 2.08193319] Fitting Results: (array([ 2.08247011, -0.19687456]), array([4.85181032e-09]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [7.21594759 7.2041735 7.20134309] Fitting Results: (array([7.19182377, 2.95867642]), array([2.82141141e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.35767341 2.35767341 2.35767341] Fitting Results: (array([ 2.35767341e+00, 4.94255433e-09, -1.87361473e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.08091396 2.08150277 2.08193319] Fitting Results: (array([ 2.08303603, -0.66082086, 1.97780952]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [7.21594759 7.2041735 7.20134309] Fitting Results: (array([ 7.20547071, -8.229235 , 47.69422161]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.35767341 2.35767341 2.35767341] Fitting Results: (array([ 2.35767341e+00, 2.83173780e-09, -4.39223331e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.08091396 2.08150277 2.08193319] Fitting Results: (array([ 2.08293429, -0.43800061, 4.63649261]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [7.21594759 7.2041735 7.20134309] Fitting Results: (array([ 7.20301718, -2.85599845, 111.80748386]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.35767341 2.35767341 2.35767341] Fitting Results: (array([ 2.35767341e+00, 2.13506156e-09, -1.42333459e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.08091396 2.08150277 2.08193319] Fitting Results: (array([ 2.08286804, -0.36445865, 15.02488564]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [7.21594759 7.2041735 7.20134309] Fitting Results: (array([ 7.20141956, -1.08255852, 362.32014161]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[2.3576734134678947, 2.357673413464544], [2.357673413466393], [2.3576734134610304], [2.3576734134619945], [2.3576734134626234]] Formation Energy Fits By Size: [[2.0823115611364313, 2.082665240552271], [2.0824701147597455], [2.083036033488232], [2.0829342890816056], [2.0828680383824554]] Relaxation Volume Fits By Size: [[7.188000300018676, 7.196529162006783], [7.1918237681381], [7.205470710865274], [7.203017178193264], [7.201419564522896]] [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" 2.357673413464544 "source-unit" "eV" "source-std-uncert-value" 1.4262453987612823e-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" [ "bcc" ] } "host-a" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088910996914 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.300000002940998 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.031088910996914 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } { "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" 2.082665240552271 "source-unit" "eV" "source-std-uncert-value" 0.0003710671353709427 } "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" [ "bcc" ] } "host-a" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088910996914 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.300000002940998 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.031088910996914 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 7.196529162006783 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009014431466704814 } "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" [ "bcc" ] } "host-a" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088910996914 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } } ]