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: Es fcc LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [4.538370355963707] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[18.15348142 0. 0. ] [ 0. 18.15348142 0. ] [ 0. 0. 18.15348142]] Unrelaxed Cell Vector: [18.153481423854828, 0.0, 18.153481423854828, 0.0, 0.0, 18.153481423854828] Unrelaxed Cell Energy: -1323.5663439125374 Energy of Unrelaxed Cell With Vacancy: -1323.5663439125374 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:38 -1313.225982* 0.5010 FIRE: 1 13:53:38 -1313.254605* 0.3603 FIRE: 2 13:53:38 -1313.281922* 0.1235 FIRE: 3 13:53:38 -1313.284773* 0.1253 FIRE: 4 13:53:38 -1313.286204* 0.1122 FIRE: 5 13:53:38 -1313.288556* 0.0871 FIRE: 6 13:53:38 -1313.291004* 0.0578 FIRE: 7 13:53:38 -1313.292739* 0.0312 FIRE: 8 13:53:38 -1313.293326* 0.0284 FIRE: 9 13:53:38 -1313.293351* 0.0279 FIRE: 10 13:53:38 -1313.293400* 0.0269 FIRE: 11 13:53:38 -1313.293470* 0.0255 FIRE: 12 13:53:38 -1313.293556* 0.0237 FIRE: 13 13:53:38 -1313.293653* 0.0215 FIRE: 14 13:53:38 -1313.293758* 0.0190 FIRE: 15 13:53:38 -1313.293863* 0.0165 FIRE: 16 13:53:38 -1313.293977* 0.0144 FIRE: 17 13:53:38 -1313.294095* 0.0121 FIRE: 18 13:53:38 -1313.294212* 0.0128 FIRE: 19 13:53:38 -1313.294326* 0.0130 FIRE: 20 13:53:38 -1313.294438* 0.0127 FIRE: 21 13:53:38 -1313.294545* 0.0114 FIRE: 22 13:53:38 -1313.294642* 0.0085 FIRE: 23 13:53:38 -1313.294708* 0.0041 FIRE: 24 13:53:38 -1313.294718* 0.0037 FIRE: 25 13:53:38 -1313.294719* 0.0036 FIRE: 26 13:53:38 -1313.294721* 0.0034 FIRE: 27 13:53:38 -1313.294724* 0.0032 FIRE: 28 13:53:38 -1313.294728* 0.0030 FIRE: 29 13:53:38 -1313.294733* 0.0028 FIRE: 30 13:53:38 -1313.294737* 0.0026 FIRE: 31 13:53:38 -1313.294742* 0.0024 FIRE: 32 13:53:38 -1313.294746* 0.0022 FIRE: 33 13:53:38 -1313.294751* 0.0018 FIRE: 34 13:53:38 -1313.294755* 0.0017 FIRE: 35 13:53:38 -1313.294759* 0.0017 FIRE: 36 13:53:38 -1313.294761* 0.0014 FIRE: 37 13:53:38 -1313.294761* 0.0009 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.101285 Iterations: 329 Function evaluations: 602 Current VFE: 5.101284597311633 Energy of Supercell: -1323.5663439125374 Unrelaxed Cell Volume: 5982.459613042647 Current Relaxed Cell Volume: 5981.57498910641 Current Relaxation Volume: 0.8846239362374035 Current Cell: [[1.81525865e+01 0.00000000e+00 0.00000000e+00] [4.89113566e-07 1.81525871e+01 0.00000000e+00] [3.72124783e-08 6.46430685e-08 1.81525862e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:57 -1313.294878* 0.0010 FIRE: 1 13:53:57 -1313.294879* 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.101284 Iterations: 125 Function evaluations: 298 Current VFE: 5.101284054241887 Energy of Supercell: -1323.5663439125374 Unrelaxed Cell Volume: 5982.459613042647 Current Relaxed Cell Volume: 5981.5749869797555 Current Relaxation Volume: 0.8846260628915843 Current Cell: [[1.81525867e+01 0.00000000e+00 0.00000000e+00] [4.91719713e-07 1.81525865e+01 0.00000000e+00] [3.86575417e-08 6.48188221e-08 1.81525865e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:06 -1313.294879* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.101284 Iterations: 102 Function evaluations: 257 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:13 -1313.294879* 0.0008 FIRE: 1 13:54:13 -1313.294879* 0.0006 FIRE: 2 13:54:13 -1313.294880* 0.0005 FIRE: 3 13:54:13 -1313.294880* 0.0003 FIRE: 4 13:54:13 -1313.294880* 0.0003 FIRE: 5 13:54:13 -1313.294880* 0.0003 FIRE: 6 13:54:13 -1313.294880* 0.0003 FIRE: 7 13:54:13 -1313.294880* 0.0002 FIRE: 8 13:54:13 -1313.294880* 0.0002 FIRE: 9 13:54:13 -1313.294880* 0.0001 FIRE: 10 13:54:14 -1313.294880* 0.0001 FIRE: 11 13:54:14 -1313.294880* 0.0001 FIRE: 12 13:54:14 -1313.294880* 0.0001 FIRE: 13 13:54:14 -1313.294880* 0.0001 FIRE: 14 13:54:14 -1313.294880* 0.0001 FIRE: 15 13:54:14 -1313.294880* 0.0001 FIRE: 16 13:54:14 -1313.294880* 0.0001 FIRE: 17 13:54:14 -1313.294880* 0.0001 FIRE: 18 13:54:14 -1313.294880* 0.0001 FIRE: 19 13:54:14 -1313.294880* 0.0001 FIRE: 20 13:54:14 -1313.294880* 0.0000 Optimization terminated successfully. Current function value: 5.101283 Iterations: 182 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 5.101282759257174 Vacancy Formation Energy (unrelaxed): 5.17018103093028 Unrelaxed Cell Volume: 5982.459613042647 Relaxed Cell Volume: 5981.5749869797555 Relaxation Volume: 0.8846260628915843 Relaxed Cell Vector: [18.15258483544244, 5.014499120417041e-07, 18.152585302840475, 3.938423492225308e-08, 6.582396652442759e-08, 18.152585273098243] Unrelaxed Cell Vector: [18.153481423854828, 0.0, 18.153481423854828, 0.0, 0.0, 18.153481423854828] Relaxed Cell: [[1.81525848e+01 0.00000000e+00 0.00000000e+00] [5.01449912e-07 1.81525853e+01 0.00000000e+00] [3.93842349e-08 6.58239665e-08 1.81525853e+01]] Unrelaxed Cell: [[18.15348142 0. 0. ] [ 0. 18.15348142 0. ] [ 0. 0. 18.15348142]] Supercell Size: 5 Unrelaxed Cell: [[22.69185178 0. 0. ] [ 0. 22.69185178 0. ] [ 0. 0. 22.69185178]] Unrelaxed Cell Vector: [22.691851779818535, 0.0, 22.691851779818535, 0.0, 0.0, 22.691851779818535] Unrelaxed Cell Energy: -2585.090515454915 Energy of Unrelaxed Cell With Vacancy: -2585.090515454915 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:27 -2574.750153* 0.5010 FIRE: 1 13:54:27 -2574.778779* 0.3603 FIRE: 2 13:54:27 -2574.806105* 0.1235 FIRE: 3 13:54:27 -2574.808978* 0.1253 FIRE: 4 13:54:27 -2574.810412* 0.1121 FIRE: 5 13:54:27 -2574.812767* 0.0871 FIRE: 6 13:54:27 -2574.815221* 0.0578 FIRE: 7 13:54:27 -2574.816958* 0.0311 FIRE: 8 13:54:27 -2574.817540* 0.0284 FIRE: 9 13:54:27 -2574.817565* 0.0279 FIRE: 10 13:54:27 -2574.817613* 0.0270 FIRE: 11 13:54:27 -2574.817680* 0.0255 FIRE: 12 13:54:27 -2574.817764* 0.0237 FIRE: 13 13:54:27 -2574.817860* 0.0215 FIRE: 14 13:54:27 -2574.817962* 0.0190 FIRE: 15 13:54:27 -2574.818066* 0.0165 FIRE: 16 13:54:27 -2574.818180* 0.0144 FIRE: 17 13:54:27 -2574.818299* 0.0120 FIRE: 18 13:54:27 -2574.818422* 0.0125 FIRE: 19 13:54:27 -2574.818547* 0.0128 FIRE: 20 13:54:28 -2574.818675* 0.0125 FIRE: 21 13:54:28 -2574.818807* 0.0114 FIRE: 22 13:54:28 -2574.818935* 0.0086 FIRE: 23 13:54:28 -2574.819039* 0.0044 FIRE: 24 13:54:28 -2574.819091* 0.0041 FIRE: 25 13:54:28 -2574.819084* 0.0067 FIRE: 26 13:54:28 -2574.819087* 0.0065 FIRE: 27 13:54:28 -2574.819093* 0.0061 FIRE: 28 13:54:28 -2574.819100* 0.0055 FIRE: 29 13:54:28 -2574.819109* 0.0047 FIRE: 30 13:54:28 -2574.819119* 0.0038 FIRE: 31 13:54:28 -2574.819127* 0.0029 FIRE: 32 13:54:28 -2574.819134* 0.0020 FIRE: 33 13:54:28 -2574.819141* 0.0025 FIRE: 34 13:54:29 -2574.819147* 0.0029 FIRE: 35 13:54:29 -2574.819153* 0.0029 FIRE: 36 13:54:29 -2574.819158* 0.0024 FIRE: 37 13:54:29 -2574.819163* 0.0018 FIRE: 38 13:54:29 -2574.819165* 0.0014 FIRE: 39 13:54:29 -2574.819165* 0.0013 FIRE: 40 13:54:29 -2574.819165* 0.0013 FIRE: 41 13:54:29 -2574.819165* 0.0012 FIRE: 42 13:54:29 -2574.819166* 0.0011 FIRE: 43 13:54:29 -2574.819166* 0.0010 FIRE: 44 13:54:29 -2574.819167* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.101108 Iterations: 270 Function evaluations: 523 Current VFE: 5.10110783474056 Energy of Supercell: -2585.090515454915 Unrelaxed Cell Volume: 11684.491431723909 Current Relaxed Cell Volume: 11683.608845032632 Current Relaxation Volume: 0.8825866912775382 Current Cell: [[ 2.26912808e+01 0.00000000e+00 0.00000000e+00] [-1.15820803e-06 2.26912789e+01 0.00000000e+00] [ 2.17948421e-06 6.98870951e-07 2.26912815e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:55:24 -2574.819227* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.101108 Iterations: 135 Function evaluations: 309 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:55:58 -2574.819227* 0.0009 FIRE: 1 13:55:58 -2574.819227* 0.0008 FIRE: 2 13:55:58 -2574.819228* 0.0006 FIRE: 3 13:55:59 -2574.819229* 0.0004 FIRE: 4 13:55:59 -2574.819230* 0.0002 FIRE: 5 13:55:59 -2574.819230* 0.0003 FIRE: 6 13:55:59 -2574.819230* 0.0004 FIRE: 7 13:55:59 -2574.819230* 0.0004 FIRE: 8 13:55:59 -2574.819230* 0.0004 FIRE: 9 13:55:59 -2574.819231* 0.0003 FIRE: 10 13:55:59 -2574.819231* 0.0002 FIRE: 11 13:55:59 -2574.819231* 0.0002 FIRE: 12 13:55:59 -2574.819231* 0.0001 FIRE: 13 13:55:59 -2574.819231* 0.0001 FIRE: 14 13:55:59 -2574.819231* 0.0001 FIRE: 15 13:55:59 -2574.819231* 0.0001 FIRE: 16 13:55:59 -2574.819231* 0.0001 FIRE: 17 13:55:59 -2574.819231* 0.0001 FIRE: 18 13:55:59 -2574.819231* 0.0001 FIRE: 19 13:55:59 -2574.819231* 0.0001 FIRE: 20 13:56:00 -2574.819231* 0.0001 Optimization terminated successfully. Current function value: 5.101104 Iterations: 183 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 5.1011035474930395 Vacancy Formation Energy (unrelaxed): 5.170181030910044 Unrelaxed Cell Volume: 11684.491431723909 Relaxed Cell Volume: 11683.608845032632 Relaxation Volume: 0.8825866912775382 Relaxed Cell Vector: [22.691277680954407, -1.1656735348161828e-06, 22.69127785824724, 2.2320065759396444e-06, 7.16773296788489e-07, 22.691278287351345] Unrelaxed Cell Vector: [22.691851779818535, 0.0, 22.691851779818535, 0.0, 0.0, 22.691851779818535] Relaxed Cell: [[ 2.26912777e+01 0.00000000e+00 0.00000000e+00] [-1.16567353e-06 2.26912779e+01 0.00000000e+00] [ 2.23200658e-06 7.16773297e-07 2.26912783e+01]] Unrelaxed Cell: [[22.69185178 0. 0. ] [ 0. 22.69185178 0. ] [ 0. 0. 22.69185178]] Supercell Size: 6 Unrelaxed Cell: [[27.23022214 0. 0. ] [ 0. 27.23022214 0. ] [ 0. 0. 27.23022214]] Unrelaxed Cell Vector: [27.230222135782242, 0.0, 27.230222135782242, 0.0, 0.0, 27.230222135782242] Unrelaxed Cell Energy: -4467.036410707497 Energy of Unrelaxed Cell With Vacancy: -4467.036410707497 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:56:42 -4456.696049* 0.5010 FIRE: 1 13:56:42 -4456.724675* 0.3603 FIRE: 2 13:56:42 -4456.752000* 0.1235 FIRE: 3 13:56:42 -4456.754873* 0.1253 FIRE: 4 13:56:42 -4456.756307* 0.1121 FIRE: 5 13:56:42 -4456.758663* 0.0871 FIRE: 6 13:56:42 -4456.761116* 0.0578 FIRE: 7 13:56:42 -4456.762855* 0.0311 FIRE: 8 13:56:42 -4456.763438* 0.0284 FIRE: 9 13:56:42 -4456.763463* 0.0279 FIRE: 10 13:56:42 -4456.763511* 0.0270 FIRE: 11 13:56:42 -4456.763579* 0.0255 FIRE: 12 13:56:42 -4456.763663* 0.0237 FIRE: 13 13:56:42 -4456.763759* 0.0215 FIRE: 14 13:56:42 -4456.763861* 0.0190 FIRE: 15 13:56:42 -4456.763966* 0.0165 FIRE: 16 13:56:42 -4456.764079* 0.0144 FIRE: 17 13:56:42 -4456.764199* 0.0120 FIRE: 18 13:56:42 -4456.764321* 0.0125 FIRE: 19 13:56:42 -4456.764445* 0.0128 FIRE: 20 13:56:43 -4456.764571* 0.0125 FIRE: 21 13:56:43 -4456.764701* 0.0113 FIRE: 22 13:56:43 -4456.764827* 0.0086 FIRE: 23 13:56:43 -4456.764931* 0.0042 FIRE: 24 13:56:43 -4456.764990* 0.0036 FIRE: 25 13:56:43 -4456.764996* 0.0068 FIRE: 26 13:56:43 -4456.764999* 0.0066 FIRE: 27 13:56:43 -4456.765006* 0.0062 FIRE: 28 13:56:43 -4456.765015* 0.0056 FIRE: 29 13:56:43 -4456.765026* 0.0048 FIRE: 30 13:56:43 -4456.765037* 0.0039 FIRE: 31 13:56:43 -4456.765048* 0.0029 FIRE: 32 13:56:43 -4456.765058* 0.0021 FIRE: 33 13:56:43 -4456.765068* 0.0026 FIRE: 34 13:56:43 -4456.765077* 0.0029 FIRE: 35 13:56:43 -4456.765087* 0.0029 FIRE: 36 13:56:43 -4456.765096* 0.0024 FIRE: 37 13:56:43 -4456.765104* 0.0019 FIRE: 38 13:56:43 -4456.765109* 0.0015 FIRE: 39 13:56:43 -4456.765109* 0.0019 FIRE: 40 13:56:43 -4456.765109* 0.0019 FIRE: 41 13:56:44 -4456.765110* 0.0018 FIRE: 42 13:56:44 -4456.765111* 0.0017 FIRE: 43 13:56:44 -4456.765112* 0.0015 FIRE: 44 13:56:44 -4456.765113* 0.0014 FIRE: 45 13:56:44 -4456.765114* 0.0012 FIRE: 46 13:56:44 -4456.765115* 0.0012 FIRE: 47 13:56:44 -4456.765116* 0.0011 FIRE: 48 13:56:44 -4456.765117* 0.0010 FIRE: 49 13:56:44 -4456.765118* 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.101077 Iterations: 287 Function evaluations: 544 Current VFE: 5.101076502050091 Energy of Supercell: -4467.036410707497 Unrelaxed Cell Volume: 20190.801194018895 Current Relaxed Cell Volume: 20189.919119157043 Current Relaxation Volume: 0.8820748618527432 Current Cell: [[ 2.72298258e+01 0.00000000e+00 0.00000000e+00] [ 7.76803060e-07 2.72298267e+01 0.00000000e+00] [ 1.14182751e-06 -4.08495873e-07 2.72298243e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:57:53 -4456.765153* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.101077 Iterations: 113 Function evaluations: 285 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:40 -4456.765153* 0.0009 FIRE: 1 13:58:40 -4456.765154* 0.0007 FIRE: 2 13:58:40 -4456.765155* 0.0005 FIRE: 3 13:58:40 -4456.765156* 0.0005 FIRE: 4 13:58:40 -4456.765157* 0.0004 FIRE: 5 13:58:40 -4456.765158* 0.0002 FIRE: 6 13:58:40 -4456.765159* 0.0003 FIRE: 7 13:58:40 -4456.765159* 0.0003 FIRE: 8 13:58:40 -4456.765160* 0.0002 FIRE: 9 13:58:40 -4456.765160* 0.0002 FIRE: 10 13:58:40 -4456.765160* 0.0002 FIRE: 11 13:58:40 -4456.765160* 0.0002 FIRE: 12 13:58:40 -4456.765160* 0.0001 FIRE: 13 13:58:40 -4456.765160* 0.0001 FIRE: 14 13:58:41 -4456.765160* 0.0001 FIRE: 15 13:58:41 -4456.765160* 0.0001 FIRE: 16 13:58:41 -4456.765160* 0.0001 FIRE: 17 13:58:41 -4456.765160* 0.0001 FIRE: 18 13:58:41 -4456.765160* 0.0001 FIRE: 19 13:58:41 -4456.765160* 0.0001 FIRE: 20 13:58:41 -4456.765160* 0.0001 Optimization terminated successfully. Current function value: 5.101070 Iterations: 165 Function evaluations: 407 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 5.101069766114961 Vacancy Formation Energy (unrelaxed): 5.170181030934145 Unrelaxed Cell Volume: 20190.801194018895 Relaxed Cell Volume: 20189.919119157043 Relaxation Volume: 0.8820748618527432 Relaxed Cell Vector: [27.229823619539225, 7.820391683248012e-07, 27.229825075167955, 1.1307653038312145e-06, -4.2061299496362376e-07, 27.229823264203105] Unrelaxed Cell Vector: [27.230222135782242, 0.0, 27.230222135782242, 0.0, 0.0, 27.230222135782242] Relaxed Cell: [[ 2.72298236e+01 0.00000000e+00 0.00000000e+00] [ 7.82039168e-07 2.72298251e+01 0.00000000e+00] [ 1.13076530e-06 -4.20612995e-07 2.72298233e+01]] Unrelaxed Cell: [[27.23022214 0. 0. ] [ 0. 27.23022214 0. ] [ 0. 0. 27.23022214]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [5.17018103093028, 5.170181030910044, 5.170181030934145] Formation Energy By Size: [5.101282759257174, 5.1011035474930395, 5.101069766114961] Relaxation Volume By Size: [0.8846260628915843, 0.8825866912775382, 0.8820748618527432] [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: [5.17018103 5.17018103] Fitting Results: (array([5.17018103e+00, 2.65381659e-09]), 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: [5.10128276 5.10110355] Fitting Results: (array([5.10091552, 0.02350318]), 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: [0.88462606 0.88258669] Fitting Results: (array([0.88044702, 0.26745857]), 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: [5.17018103 5.17018103] Fitting Results: (array([ 5.17018103e+00, -7.15100853e-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: [5.10110355 5.10106977] Fitting Results: (array([5.10102336, 0.01002305]), 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: [0.88258669 0.88207486] Fitting Results: (array([0.8813718 , 0.15186148]), 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: [5.17018103 5.17018103 5.17018103] Fitting Results: (array([5.17018103e+00, 1.60574698e-10]), array([3.33477471e-22]), 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: [5.10128276 5.10110355 5.10106977] Fitting Results: (array([5.10096295, 0.02007521]), array([6.30319406e-10]), 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: [0.88462606 0.88258669 0.88207486] Fitting Results: (array([0.88085375, 0.23806247]), array([4.63517326e-08]), 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: [5.17018103 5.17018103 5.17018103] Fitting Results: (array([ 5.17018103e+00, -4.96758557e-08, 1.73014579e-07]), 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: [5.10128276 5.10110355 5.10106977] Fitting Results: (array([ 5.10111049, -0.04844111, 0.23786459]), 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: [0.88462606 0.88258669 0.88207486] Fitting Results: (array([ 0.88211897, -0.34949001, 2.03977581]), 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: [5.17018103 5.17018103 5.17018103] Fitting Results: (array([ 5.17018103e+00, -2.61433628e-08, 3.34438251e-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: [5.10128276 5.10110355 5.10106977] Fitting Results: (array([ 5.10108512, -0.01608807, 0.45979372]), 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: [0.88462606 0.88258669 0.88207486] Fitting Results: (array([ 0.88190137, -0.07205091, 3.94289925]), 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: [5.17018103 5.17018103 5.17018103] Fitting Results: (array([ 5.17018103e+00, -1.84133489e-08, 8.91738094e-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: [5.10128276 5.10110355 5.10106977] Fitting Results: (array([ 5.10106877, -0.00546066, 1.22598289]), 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: [0.88462606 0.88258669 0.88207486] Fitting Results: (array([ 0.88176118, 0.019083 , 10.51325156]), 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: [[5.17018103088881, 5.170181030967253], [5.17018103092331], [5.170181031030631], [5.170181031012173], [5.170181031000278]] Formation Energy Fits By Size: [[5.100915522035584, 5.101023363123096], [5.100962951733741], [5.101110493008369], [5.101085118079118], [5.1010687698967825]] Relaxation Volume Fits By Size: [[0.8804470226988662, 0.881371799456047], [0.8808537497030857], [0.8821189700810533], [0.8819013707844598], [0.8817611791432801]] [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" 5.170181030967253 "source-unit" "eV" "source-std-uncert-value" 6.7359351308621876e-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" 4.538370355963707 "source-unit" "angstrom" } "host-b" { "source-value" 4.538370355963707 "source-unit" "angstrom" } "host-c" { "source-value" 4.538370355963707 "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" [ "Es" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.170181030907655 "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" 4.538370355963707 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.538370355963707 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.538370355963707 "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" [ "Es" ] } } { "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" 5.101023363123096 "source-unit" "eV" "source-std-uncert-value" 8.738987200904375e-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" 4.538370355963707 "source-unit" "angstrom" } "host-b" { "source-value" 4.538370355963707 "source-unit" "angstrom" } "host-c" { "source-value" 4.538370355963707 "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" [ "Es" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.170181030907655 "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" 4.538370355963707 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.538370355963707 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.538370355963707 "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" [ "Es" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.881371799456047 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00365496986357096 } "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" 4.538370355963707 "source-unit" "angstrom" } "host-b" { "source-value" 4.538370355963707 "source-unit" "angstrom" } "host-c" { "source-value" 4.538370355963707 "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" [ "Es" ] } } ]