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: Si diamond Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 [5.430545687675476] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29163706 0. 0. ] [ 0. 16.29163706 0. ] [ 0. 0. 16.29163706]] Unrelaxed Cell Vector: [16.291637063026428, 0.0, 16.291637063026428, 0.0, 0.0, 16.291637063026428] Unrelaxed Cell Energy: -995.0677286661187 Energy of Unrelaxed Cell With Vacancy: -995.0677286661187 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:14 -986.613445* 0.2652 FIRE: 1 16:15:14 -986.617151* 0.2374 FIRE: 2 16:15:14 -986.622637* 0.1882 FIRE: 3 16:15:14 -986.627366* 0.1241 FIRE: 4 16:15:14 -986.629849* 0.0562 FIRE: 5 16:15:15 -986.630594* 0.0806 FIRE: 6 16:15:15 -986.630798* 0.0773 FIRE: 7 16:15:15 -986.631172* 0.0708 FIRE: 8 16:15:15 -986.631654* 0.0615 FIRE: 9 16:15:15 -986.632169* 0.0498 FIRE: 10 16:15:15 -986.632638* 0.0364 FIRE: 11 16:15:15 -986.633004* 0.0269 FIRE: 12 16:15:15 -986.633242* 0.0330 FIRE: 13 16:15:15 -986.633379* 0.0381 FIRE: 14 16:15:15 -986.633453* 0.0410 FIRE: 15 16:15:15 -986.633535* 0.0409 FIRE: 16 16:15:15 -986.633687* 0.0370 FIRE: 17 16:15:15 -986.633915* 0.0288 FIRE: 18 16:15:15 -986.634148* 0.0164 FIRE: 19 16:15:15 -986.634260* 0.0085 FIRE: 20 16:15:15 -986.634269* 0.0081 FIRE: 21 16:15:15 -986.634286* 0.0072 FIRE: 22 16:15:15 -986.634307* 0.0060 FIRE: 23 16:15:15 -986.634331* 0.0047 FIRE: 24 16:15:15 -986.634354* 0.0037 FIRE: 25 16:15:15 -986.634372* 0.0030 FIRE: 26 16:15:15 -986.634385* 0.0024 FIRE: 27 16:15:15 -986.634393* 0.0024 FIRE: 28 16:15:15 -986.634395* 0.0037 FIRE: 29 16:15:15 -986.634396* 0.0036 FIRE: 30 16:15:15 -986.634397* 0.0035 FIRE: 31 16:15:15 -986.634398* 0.0033 FIRE: 32 16:15:15 -986.634399* 0.0031 FIRE: 33 16:15:16 -986.634400* 0.0028 FIRE: 34 16:15:16 -986.634402* 0.0025 FIRE: 35 16:15:16 -986.634404* 0.0022 FIRE: 36 16:15:16 -986.634405* 0.0017 FIRE: 37 16:15:16 -986.634407* 0.0014 FIRE: 38 16:15:16 -986.634409* 0.0013 FIRE: 39 16:15:16 -986.634410* 0.0012 FIRE: 40 16:15:16 -986.634411* 0.0011 FIRE: 41 16:15:16 -986.634412* 0.0013 FIRE: 42 16:15:16 -986.634413* 0.0013 FIRE: 43 16:15:16 -986.634415* 0.0012 FIRE: 44 16:15:16 -986.634417* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.826512 Iterations: 247 Function evaluations: 482 Current VFE: 3.8265122499619793 Energy of Supercell: -995.0677286661187 Unrelaxed Cell Volume: 4324.084573244741 Current Relaxed Cell Volume: 4324.332138930646 Current Relaxation Volume: -0.24756568590510142 Current Cell: [[ 1.62919483e+01 0.00000000e+00 0.00000000e+00] [ 1.12706632e-07 1.62919479e+01 0.00000000e+00] [ 1.56159802e-07 -2.68894758e-08 1.62919478e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:30 -986.634421* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.826512 Iterations: 118 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:42 -986.634421* 0.0010 FIRE: 1 16:15:42 -986.634422* 0.0008 FIRE: 2 16:15:42 -986.634423* 0.0006 FIRE: 3 16:15:42 -986.634423* 0.0006 FIRE: 4 16:15:42 -986.634423* 0.0006 FIRE: 5 16:15:42 -986.634423* 0.0008 FIRE: 6 16:15:42 -986.634424* 0.0008 FIRE: 7 16:15:42 -986.634424* 0.0005 FIRE: 8 16:15:42 -986.634424* 0.0004 FIRE: 9 16:15:42 -986.634424* 0.0005 FIRE: 10 16:15:42 -986.634424* 0.0005 FIRE: 11 16:15:42 -986.634425* 0.0004 FIRE: 12 16:15:42 -986.634425* 0.0003 FIRE: 13 16:15:42 -986.634425* 0.0002 FIRE: 14 16:15:42 -986.634425* 0.0001 FIRE: 15 16:15:42 -986.634425* 0.0001 FIRE: 16 16:15:43 -986.634425* 0.0001 FIRE: 17 16:15:43 -986.634425* 0.0001 FIRE: 18 16:15:43 -986.634425* 0.0001 FIRE: 19 16:15:43 -986.634425* 0.0001 FIRE: 20 16:15:43 -986.634425* 0.0001 Optimization terminated successfully. Current function value: 3.826509 Iterations: 184 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.8265090102300974 Vacancy Formation Energy (unrelaxed): 3.84748864148321 Unrelaxed Cell Volume: 4324.084573244741 Relaxed Cell Volume: 4324.332138930646 Relaxation Volume: -0.24756568590510142 Relaxed Cell Vector: [16.291957930004507, 1.1528148262575754e-07, 16.291958028131617, 1.595572070176353e-07, -2.6796236548905804e-08, 16.291957691239663] Unrelaxed Cell Vector: [16.291637063026428, 0.0, 16.291637063026428, 0.0, 0.0, 16.291637063026428] Relaxed Cell: [[ 1.62919579e+01 0.00000000e+00 0.00000000e+00] [ 1.15281483e-07 1.62919580e+01 0.00000000e+00] [ 1.59557207e-07 -2.67962365e-08 1.62919577e+01]] Unrelaxed Cell: [[16.29163706 0. 0. ] [ 0. 16.29163706 0. ] [ 0. 0. 16.29163706]] Supercell Size: 4 Unrelaxed Cell: [[21.72218275 0. 0. ] [ 0. 21.72218275 0. ] [ 0. 0. 21.72218275]] Unrelaxed Cell Vector: [21.722182750701904, 0.0, 21.722182750701904, 0.0, 0.0, 21.722182750701904] Unrelaxed Cell Energy: -2358.6790605420233 Energy of Unrelaxed Cell With Vacancy: -2358.6790605420233 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:57 -2350.224777* 0.2652 FIRE: 1 16:15:57 -2350.228483* 0.2374 FIRE: 2 16:15:57 -2350.233969* 0.1882 FIRE: 3 16:15:57 -2350.238698* 0.1241 FIRE: 4 16:15:57 -2350.241181* 0.0562 FIRE: 5 16:15:57 -2350.241926* 0.0806 FIRE: 6 16:15:57 -2350.242130* 0.0773 FIRE: 7 16:15:57 -2350.242504* 0.0708 FIRE: 8 16:15:57 -2350.242987* 0.0615 FIRE: 9 16:15:58 -2350.243501* 0.0498 FIRE: 10 16:15:58 -2350.243970* 0.0364 FIRE: 11 16:15:58 -2350.244337* 0.0269 FIRE: 12 16:15:58 -2350.244575* 0.0330 FIRE: 13 16:15:58 -2350.244713* 0.0381 FIRE: 14 16:15:58 -2350.244788* 0.0410 FIRE: 15 16:15:58 -2350.244871* 0.0409 FIRE: 16 16:15:58 -2350.245024* 0.0370 FIRE: 17 16:15:58 -2350.245251* 0.0288 FIRE: 18 16:15:58 -2350.245480* 0.0163 FIRE: 19 16:15:58 -2350.245584* 0.0087 FIRE: 20 16:15:58 -2350.245593* 0.0082 FIRE: 21 16:15:58 -2350.245609* 0.0074 FIRE: 22 16:15:58 -2350.245630* 0.0062 FIRE: 23 16:15:58 -2350.245654* 0.0047 FIRE: 24 16:15:58 -2350.245676* 0.0036 FIRE: 25 16:15:58 -2350.245695* 0.0029 FIRE: 26 16:15:58 -2350.245709* 0.0023 FIRE: 27 16:15:58 -2350.245718* 0.0023 FIRE: 28 16:15:58 -2350.245723* 0.0036 FIRE: 29 16:15:59 -2350.245725* 0.0043 FIRE: 30 16:15:59 -2350.245726* 0.0042 FIRE: 31 16:15:59 -2350.245727* 0.0041 FIRE: 32 16:15:59 -2350.245728* 0.0038 FIRE: 33 16:15:59 -2350.245731* 0.0035 FIRE: 34 16:15:59 -2350.245733* 0.0032 FIRE: 35 16:15:59 -2350.245735* 0.0027 FIRE: 36 16:15:59 -2350.245738* 0.0023 FIRE: 37 16:15:59 -2350.245740* 0.0017 FIRE: 38 16:15:59 -2350.245742* 0.0014 FIRE: 39 16:15:59 -2350.245744* 0.0012 FIRE: 40 16:15:59 -2350.245745* 0.0011 FIRE: 41 16:15:59 -2350.245746* 0.0013 FIRE: 42 16:15:59 -2350.245747* 0.0014 FIRE: 43 16:15:59 -2350.245748* 0.0014 FIRE: 44 16:15:59 -2350.245750* 0.0012 FIRE: 45 16:15:59 -2350.245752* 0.0013 FIRE: 46 16:15:59 -2350.245754* 0.0016 FIRE: 47 16:16:00 -2350.245755* 0.0017 FIRE: 48 16:16:00 -2350.245756* 0.0015 FIRE: 49 16:16:00 -2350.245756* 0.0014 FIRE: 50 16:16:00 -2350.245756* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.826508 Iterations: 259 Function evaluations: 498 Current VFE: 3.8265075578938195 Energy of Supercell: -2358.6790605420233 Unrelaxed Cell Volume: 10249.681951394927 Current Relaxed Cell Volume: 10249.928239421146 Current Relaxation Volume: -0.24628802621919021 Current Cell: [[2.17223571e+01 0.00000000e+00 0.00000000e+00] [9.18526898e-08 2.17223564e+01 0.00000000e+00] [2.30783479e-07 3.84787267e-07 2.17223566e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:20 -2350.245758* 0.0015 FIRE: 1 16:16:20 -2350.245758* 0.0013 FIRE: 2 16:16:20 -2350.245759* 0.0011 FIRE: 3 16:16:20 -2350.245759* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.826506 Iterations: 133 Function evaluations: 301 Current VFE: 3.826506339100888 Energy of Supercell: -2358.6790605420233 Unrelaxed Cell Volume: 10249.681951394927 Current Relaxed Cell Volume: 10249.930004729395 Current Relaxation Volume: -0.2480533344678406 Current Cell: [[2.17223586e+01 0.00000000e+00 0.00000000e+00] [9.19452649e-08 2.17223574e+01 0.00000000e+00] [2.36058923e-07 3.89513246e-07 2.17223580e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:39 -2350.245759* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.826506 Iterations: 102 Function evaluations: 263 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:58 -2350.245759* 0.0008 FIRE: 1 16:16:58 -2350.245759* 0.0008 FIRE: 2 16:16:58 -2350.245759* 0.0007 FIRE: 3 16:16:58 -2350.245760* 0.0006 FIRE: 4 16:16:58 -2350.245760* 0.0005 FIRE: 5 16:16:59 -2350.245760* 0.0004 FIRE: 6 16:16:59 -2350.245760* 0.0002 FIRE: 7 16:16:59 -2350.245760* 0.0001 FIRE: 8 16:16:59 -2350.245760* 0.0001 FIRE: 9 16:16:59 -2350.245760* 0.0002 FIRE: 10 16:16:59 -2350.245760* 0.0003 FIRE: 11 16:16:59 -2350.245760* 0.0003 FIRE: 12 16:16:59 -2350.245760* 0.0003 FIRE: 13 16:16:59 -2350.245760* 0.0002 FIRE: 14 16:16:59 -2350.245760* 0.0002 FIRE: 15 16:16:59 -2350.245760* 0.0002 FIRE: 16 16:16:59 -2350.245760* 0.0001 FIRE: 17 16:16:59 -2350.245760* 0.0001 FIRE: 18 16:16:59 -2350.245760* 0.0001 FIRE: 19 16:16:59 -2350.245760* 0.0000 FIRE: 20 16:16:59 -2350.245760* 0.0000 Optimization terminated successfully. Current function value: 3.826505 Iterations: 204 Function evaluations: 458 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.82650510483154 Vacancy Formation Energy (unrelaxed): 3.847488641484233 Unrelaxed Cell Volume: 10249.681951394927 Relaxed Cell Volume: 10249.930004729395 Relaxation Volume: -0.2480533344678406 Relaxed Cell Vector: [21.722362651130908, 9.363923569847838e-08, 21.722363017406074, 2.3264056664295268e-07, 3.9681988721511735e-07, 21.722363445959203] Unrelaxed Cell Vector: [21.722182750701904, 0.0, 21.722182750701904, 0.0, 0.0, 21.722182750701904] Relaxed Cell: [[2.17223627e+01 0.00000000e+00 0.00000000e+00] [9.36392357e-08 2.17223630e+01 0.00000000e+00] [2.32640567e-07 3.96819887e-07 2.17223634e+01]] Unrelaxed Cell: [[21.72218275 0. 0. ] [ 0. 21.72218275 0. ] [ 0. 0. 21.72218275]] Supercell Size: 5 Unrelaxed Cell: [[27.15272844 0. 0. ] [ 0. 27.15272844 0. ] [ 0. 0. 27.15272844]] Unrelaxed Cell Vector: [27.15272843837738, 0.0, 27.15272843837738, 0.0, 0.0, 27.15272843837738] Unrelaxed Cell Energy: -4606.795040120707 Energy of Unrelaxed Cell With Vacancy: -4606.795040120707 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:30 -4598.340756* 0.2652 FIRE: 1 16:17:30 -4598.344462* 0.2374 FIRE: 2 16:17:30 -4598.349949* 0.1882 FIRE: 3 16:17:30 -4598.354677* 0.1241 FIRE: 4 16:17:30 -4598.357161* 0.0562 FIRE: 5 16:17:30 -4598.357905* 0.0806 FIRE: 6 16:17:30 -4598.358109* 0.0773 FIRE: 7 16:17:30 -4598.358483* 0.0708 FIRE: 8 16:17:31 -4598.358966* 0.0615 FIRE: 9 16:17:31 -4598.359480* 0.0498 FIRE: 10 16:17:31 -4598.359950* 0.0364 FIRE: 11 16:17:31 -4598.360317* 0.0269 FIRE: 12 16:17:31 -4598.360555* 0.0330 FIRE: 13 16:17:31 -4598.360692* 0.0381 FIRE: 14 16:17:31 -4598.360768* 0.0410 FIRE: 15 16:17:31 -4598.360851* 0.0409 FIRE: 16 16:17:31 -4598.361003* 0.0370 FIRE: 17 16:17:32 -4598.361231* 0.0288 FIRE: 18 16:17:32 -4598.361461* 0.0163 FIRE: 19 16:17:32 -4598.361565* 0.0087 FIRE: 20 16:17:32 -4598.361573* 0.0082 FIRE: 21 16:17:32 -4598.361590* 0.0074 FIRE: 22 16:17:32 -4598.361611* 0.0062 FIRE: 23 16:17:32 -4598.361635* 0.0047 FIRE: 24 16:17:32 -4598.361657* 0.0036 FIRE: 25 16:17:32 -4598.361676* 0.0028 FIRE: 26 16:17:33 -4598.361689* 0.0023 FIRE: 27 16:17:33 -4598.361698* 0.0023 FIRE: 28 16:17:33 -4598.361703* 0.0036 FIRE: 29 16:17:33 -4598.361704* 0.0043 FIRE: 30 16:17:33 -4598.361705* 0.0042 FIRE: 31 16:17:33 -4598.361706* 0.0041 FIRE: 32 16:17:33 -4598.361708* 0.0038 FIRE: 33 16:17:33 -4598.361710* 0.0035 FIRE: 34 16:17:33 -4598.361712* 0.0031 FIRE: 35 16:17:33 -4598.361714* 0.0027 FIRE: 36 16:17:33 -4598.361717* 0.0022 FIRE: 37 16:17:33 -4598.361719* 0.0017 FIRE: 38 16:17:34 -4598.361721* 0.0014 FIRE: 39 16:17:34 -4598.361723* 0.0012 FIRE: 40 16:17:34 -4598.361724* 0.0011 FIRE: 41 16:17:34 -4598.361725* 0.0013 FIRE: 42 16:17:34 -4598.361726* 0.0014 FIRE: 43 16:17:34 -4598.361727* 0.0014 FIRE: 44 16:17:34 -4598.361729* 0.0012 FIRE: 45 16:17:34 -4598.361731* 0.0013 FIRE: 46 16:17:34 -4598.361733* 0.0016 FIRE: 47 16:17:34 -4598.361734* 0.0017 FIRE: 48 16:17:34 -4598.361735* 0.0014 FIRE: 49 16:17:34 -4598.361736* 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.826508 Iterations: 193 Function evaluations: 399 Current VFE: 3.8265084734557604 Energy of Supercell: -4606.795040120707 Unrelaxed Cell Volume: 20018.91006131823 Current Relaxed Cell Volume: 20019.15680002518 Current Relaxation Volume: -0.24673870694823563 Current Cell: [[ 2.71528400e+01 0.00000000e+00 0.00000000e+00] [ 1.67978267e-06 2.71528400e+01 0.00000000e+00] [ 1.95028333e-06 -2.58139774e-07 2.71528400e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:18:01 -4598.361737* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.826508 Iterations: 111 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:18:12 -4598.361737* 0.0010 FIRE: 1 16:18:12 -4598.361737* 0.0009 FIRE: 2 16:18:12 -4598.361738* 0.0008 FIRE: 3 16:18:13 -4598.361738* 0.0006 FIRE: 4 16:18:13 -4598.361738* 0.0005 FIRE: 5 16:18:13 -4598.361738* 0.0005 FIRE: 6 16:18:13 -4598.361739* 0.0005 FIRE: 7 16:18:13 -4598.361739* 0.0004 FIRE: 8 16:18:13 -4598.361739* 0.0002 FIRE: 9 16:18:13 -4598.361739* 0.0004 FIRE: 10 16:18:13 -4598.361739* 0.0004 FIRE: 11 16:18:13 -4598.361739* 0.0003 FIRE: 12 16:18:13 -4598.361739* 0.0002 FIRE: 13 16:18:13 -4598.361739* 0.0002 FIRE: 14 16:18:13 -4598.361740* 0.0002 FIRE: 15 16:18:13 -4598.361740* 0.0002 FIRE: 16 16:18:13 -4598.361740* 0.0002 FIRE: 17 16:18:13 -4598.361740* 0.0002 FIRE: 18 16:18:13 -4598.361740* 0.0002 FIRE: 19 16:18:13 -4598.361740* 0.0002 FIRE: 20 16:18:13 -4598.361740* 0.0001 Optimization terminated successfully. Current function value: 3.826505 Iterations: 170 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.8265053400918987 Vacancy Formation Energy (unrelaxed): 3.8474886414815046 Unrelaxed Cell Volume: 20018.91006131823 Relaxed Cell Volume: 20019.15680002518 Relaxation Volume: -0.24673870694823563 Relaxed Cell Vector: [27.152842954984685, 1.719500655446301e-06, 27.15284282046894, 1.926274720729893e-06, -2.615863526692497e-07, 27.15284418152784] Unrelaxed Cell Vector: [27.15272843837738, 0.0, 27.15272843837738, 0.0, 0.0, 27.15272843837738] Relaxed Cell: [[ 2.71528430e+01 0.00000000e+00 0.00000000e+00] [ 1.71950066e-06 2.71528428e+01 0.00000000e+00] [ 1.92627472e-06 -2.61586353e-07 2.71528442e+01]] Unrelaxed Cell: [[27.15272844 0. 0. ] [ 0. 27.15272844 0. ] [ 0. 0. 27.15272844]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.84748864148321, 3.847488641484233, 3.8474886414815046] Formation Energy By Size: [3.8265090102300974, 3.82650510483154, 3.8265053400918987] Relaxation Volume By Size: [-0.24756568590510142, -0.2480533344678406, -0.24673870694823563] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.84748864 3.84748864] Fitting Results: (array([ 3.84748864e+00, -4.78096416e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.82650901 3.8265051 ] Fitting Results: (array([3.82650225e+00, 1.82392668e-04]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-0.24756569 -0.24805333] Fitting Results: (array([-0.24840919, 0.02277451]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.84748864 3.84748864] Fitting Results: (array([3.84748864e+00, 3.57713369e-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: [3.8265051 3.82650534] Fitting Results: (array([ 3.82650559e+00, -3.08538176e-05]), 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: [-0.24805333 -0.24673871] Fitting Results: (array([-0.24535943, -0.17241017]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.84748864 3.84748864 3.84748864] Fitting Results: (array([3.84748864e+00, 3.55925635e-11]), array([3.22552258e-24]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.82650901 3.8265051 3.82650534] Fitting Results: (array([3.82650368e+00, 1.38552288e-04]), array([8.91446782e-13]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-0.24756569 -0.24805333 -0.24673871] Fitting Results: (array([-0.24710169, -0.01735263]), array([7.46832274e-07]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.84748864 3.84748864 3.84748864] Fitting Results: (array([ 3.84748864e+00, 1.69597492e-09, -4.42420579e-09]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.82650901 3.8265051 3.82650534] Fitting Results: (array([ 3.82650749e+00, -7.34330202e-04, 2.32585688e-03]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [-0.24756569 -0.24805333 -0.24673871] Fitting Results: (array([-0.24361446, -0.81630264, 2.1288586 ]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.84748864 3.84748864 3.84748864] Fitting Results: (array([ 3.84748864e+00, 9.35366444e-10, -6.70718357e-09]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.82650901 3.8265051 3.82650534] Fitting Results: (array([ 3.82650689e+00, -3.34469420e-04, 3.52604508e-03]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [-0.24756569 -0.24805333 -0.24673871] Fitting Results: (array([-0.24416899, -0.45030976, 3.22739178]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.84748864 3.84748864 3.84748864] Fitting Results: (array([ 3.84748864e+00, 6.87864215e-10, -1.39695339e-08]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.82650901 3.8265051 3.82650534] Fitting Results: (array([ 3.82650650e+00, -2.04354585e-04, 7.34394784e-03]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [-0.24756569 -0.24805333 -0.24673871] Fitting Results: (array([-0.24451919, -0.33121555, 6.72192111]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] 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: [[3.847488641484978, 3.8474886414786402], [3.847488641482265], [3.8474886414750156], [3.847488641476167], [3.847488641476895]] Formation Energy Fits By Size: [[3.8265022549461043, 3.8265055869224365], [3.826503683429847], [3.8265074933625063], [3.826506887512835], [3.826506504915918]] Relaxation Volume Fits By Size: [[-0.24840918612173124, -0.24535942561619095], [-0.24710169385446995], [-0.2436144595537427], [-0.2441689942232365], [-0.24451918547690965]] [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" 3.8474886414786402 "source-unit" "eV" "source-std-uncert-value" 3.1333638617091356e-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" [ "diamond" ] } "host-a" { "source-value" 5.430545687675476 "source-unit" "angstrom" } "host-b" { "source-value" 5.430545687675476 "source-unit" "angstrom" } "host-c" { "source-value" 5.430545687675476 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.606795040121092 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.430545687675476 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430545687675476 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430545687675476 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 3.8265055869224365 "source-unit" "eV" "source-std-uncert-value" 3.6677626463047448e-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" [ "diamond" ] } "host-a" { "source-value" 5.430545687675476 "source-unit" "angstrom" } "host-b" { "source-value" 5.430545687675476 "source-unit" "angstrom" } "host-c" { "source-value" 5.430545687675476 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.606795040121092 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.430545687675476 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430545687675476 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430545687675476 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -0.24535942561619095 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00756080876994552 } "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" [ "diamond" ] } "host-a" { "source-value" 5.430545687675476 "source-unit" "angstrom" } "host-b" { "source-value" 5.430545687675476 "source-unit" "angstrom" } "host-c" { "source-value" 5.430545687675476 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } ]