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: Al fcc MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002 [4.049985826015473] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.1999433 0. 0. ] [ 0. 16.1999433 0. ] [ 0. 0. 16.1999433]] Unrelaxed Cell Vector: [16.199943304061893, 0.0, 16.199943304061893, 0.0, 0.0, 16.199943304061893] Unrelaxed Cell Energy: -858.4029062610944 Energy of Unrelaxed Cell With Vacancy: -858.4029062610944 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:26 -854.367398* 0.2587 FIRE: 1 16:51:26 -854.379177* 0.2396 FIRE: 2 16:51:26 -854.399250* 0.2030 FIRE: 3 16:51:26 -854.421924* 0.1525 FIRE: 4 16:51:26 -854.441344* 0.0929 FIRE: 5 16:51:26 -854.453556* 0.0538 FIRE: 6 16:51:26 -854.457442* 0.0486 FIRE: 7 16:51:26 -854.457740* 0.0477 FIRE: 8 16:51:26 -854.458307* 0.0458 FIRE: 9 16:51:26 -854.459088* 0.0431 FIRE: 10 16:51:26 -854.460007* 0.0396 FIRE: 11 16:51:26 -854.460978* 0.0355 FIRE: 12 16:51:26 -854.461915* 0.0308 FIRE: 13 16:51:26 -854.462745* 0.0257 FIRE: 14 16:51:26 -854.463475* 0.0200 FIRE: 15 16:51:26 -854.464027* 0.0139 FIRE: 16 16:51:26 -854.464378* 0.0196 FIRE: 17 16:51:26 -854.464594* 0.0254 FIRE: 18 16:51:26 -854.464795* 0.0279 FIRE: 19 16:51:26 -854.465076* 0.0265 FIRE: 20 16:51:26 -854.465435* 0.0208 FIRE: 21 16:51:26 -854.465729* 0.0111 FIRE: 22 16:51:26 -854.465753* 0.0111 FIRE: 23 16:51:26 -854.465775* 0.0108 FIRE: 24 16:51:26 -854.465817* 0.0102 FIRE: 25 16:51:26 -854.465876* 0.0094 FIRE: 26 16:51:26 -854.465945* 0.0083 FIRE: 27 16:51:26 -854.466020* 0.0071 FIRE: 28 16:51:26 -854.466095* 0.0058 FIRE: 29 16:51:26 -854.466165* 0.0047 FIRE: 30 16:51:26 -854.466233* 0.0040 FIRE: 31 16:51:26 -854.466294* 0.0036 FIRE: 32 16:51:26 -854.466343* 0.0034 FIRE: 33 16:51:26 -854.466376* 0.0028 FIRE: 34 16:51:26 -854.466389* 0.0022 FIRE: 35 16:51:26 -854.466390* 0.0022 FIRE: 36 16:51:26 -854.466392* 0.0021 FIRE: 37 16:51:27 -854.466394* 0.0020 FIRE: 38 16:51:27 -854.466397* 0.0018 FIRE: 39 16:51:27 -854.466400* 0.0016 FIRE: 40 16:51:27 -854.466403* 0.0014 FIRE: 41 16:51:27 -854.466406* 0.0011 FIRE: 42 16:51:27 -854.466409* 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583146 Iterations: 420 Function evaluations: 745 Current VFE: 0.5831463496465403 Energy of Supercell: -858.4029062610944 Unrelaxed Cell Volume: 4251.483362310229 Current Relaxed Cell Volume: 4249.374657169611 Current Relaxation Volume: 2.1087051406175306 Current Cell: [[ 1.61972648e+01 0.00000000e+00 0.00000000e+00] [ 2.72108365e-07 1.61972642e+01 0.00000000e+00] [-3.49902667e-08 -3.85252042e-07 1.61972646e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:31 -854.466624* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583146 Iterations: 117 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:34 -854.466624* 0.0008 FIRE: 1 16:51:34 -854.466624* 0.0007 FIRE: 2 16:51:34 -854.466625* 0.0007 FIRE: 3 16:51:34 -854.466627* 0.0006 FIRE: 4 16:51:34 -854.466628* 0.0005 FIRE: 5 16:51:34 -854.466630* 0.0004 FIRE: 6 16:51:34 -854.466631* 0.0004 FIRE: 7 16:51:34 -854.466631* 0.0004 FIRE: 8 16:51:34 -854.466632* 0.0004 FIRE: 9 16:51:34 -854.466633* 0.0005 FIRE: 10 16:51:34 -854.466633* 0.0005 FIRE: 11 16:51:34 -854.466634* 0.0003 FIRE: 12 16:51:34 -854.466634* 0.0003 FIRE: 13 16:51:34 -854.466634* 0.0003 FIRE: 14 16:51:34 -854.466634* 0.0002 FIRE: 15 16:51:34 -854.466634* 0.0002 FIRE: 16 16:51:34 -854.466634* 0.0002 FIRE: 17 16:51:34 -854.466634* 0.0001 FIRE: 18 16:51:34 -854.466634* 0.0001 FIRE: 19 16:51:34 -854.466634* 0.0001 FIRE: 20 16:51:34 -854.466634* 0.0001 Optimization terminated successfully. Current function value: 0.583136 Iterations: 180 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.5831357828044474 Vacancy Formation Energy (unrelaxed): 0.6823722971753341 Unrelaxed Cell Volume: 4251.483362310229 Relaxed Cell Volume: 4249.374657169611 Relaxation Volume: 2.1087051406175306 Relaxed Cell Vector: [16.19726497156985, 2.649040532796872e-07, 16.1972647466417, -3.4962543452546056e-08, -3.9388019784798036e-07, 16.19726545377989] Unrelaxed Cell Vector: [16.199943304061893, 0.0, 16.199943304061893, 0.0, 0.0, 16.199943304061893] Relaxed Cell: [[ 1.61972650e+01 0.00000000e+00 0.00000000e+00] [ 2.64904053e-07 1.61972647e+01 0.00000000e+00] [-3.49625435e-08 -3.93880198e-07 1.61972655e+01]] Unrelaxed Cell: [[16.1999433 0. 0. ] [ 0. 16.1999433 0. ] [ 0. 0. 16.1999433]] Supercell Size: 5 Unrelaxed Cell: [[20.24992913 0. 0. ] [ 0. 20.24992913 0. ] [ 0. 0. 20.24992913]] Unrelaxed Cell Vector: [20.249929130077366, 0.0, 20.249929130077366, 0.0, 0.0, 20.249929130077366] Unrelaxed Cell Energy: -1676.5681762912136 Energy of Unrelaxed Cell With Vacancy: -1676.5681762912136 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:37 -1672.532668* 0.2587 FIRE: 1 16:51:37 -1672.544447* 0.2396 FIRE: 2 16:51:37 -1672.564520* 0.2030 FIRE: 3 16:51:37 -1672.587194* 0.1525 FIRE: 4 16:51:37 -1672.606612* 0.0929 FIRE: 5 16:51:37 -1672.618820* 0.0539 FIRE: 6 16:51:37 -1672.622701* 0.0487 FIRE: 7 16:51:37 -1672.623001* 0.0477 FIRE: 8 16:51:37 -1672.623573* 0.0459 FIRE: 9 16:51:37 -1672.624362* 0.0432 FIRE: 10 16:51:37 -1672.625292* 0.0397 FIRE: 11 16:51:37 -1672.626279* 0.0356 FIRE: 12 16:51:37 -1672.627238* 0.0310 FIRE: 13 16:51:37 -1672.628094* 0.0259 FIRE: 14 16:51:37 -1672.628856* 0.0202 FIRE: 15 16:51:37 -1672.629444* 0.0142 FIRE: 16 16:51:37 -1672.629823* 0.0196 FIRE: 17 16:51:37 -1672.630043* 0.0253 FIRE: 18 16:51:37 -1672.630211* 0.0278 FIRE: 19 16:51:37 -1672.630422* 0.0263 FIRE: 20 16:51:37 -1672.630691* 0.0205 FIRE: 21 16:51:37 -1672.630925* 0.0107 FIRE: 22 16:51:37 -1672.630983* 0.0085 FIRE: 23 16:51:37 -1672.631013* 0.0084 FIRE: 24 16:51:37 -1672.631069* 0.0081 FIRE: 25 16:51:37 -1672.631146* 0.0077 FIRE: 26 16:51:37 -1672.631236* 0.0073 FIRE: 27 16:51:37 -1672.631332* 0.0067 FIRE: 28 16:51:37 -1672.631425* 0.0060 FIRE: 29 16:51:37 -1672.631510* 0.0052 FIRE: 30 16:51:37 -1672.631590* 0.0044 FIRE: 31 16:51:37 -1672.631658* 0.0041 FIRE: 32 16:51:37 -1672.631710* 0.0034 FIRE: 33 16:51:37 -1672.631745* 0.0033 FIRE: 34 16:51:37 -1672.631761* 0.0028 FIRE: 35 16:51:37 -1672.631763* 0.0028 FIRE: 36 16:51:37 -1672.631766* 0.0026 FIRE: 37 16:51:37 -1672.631771* 0.0025 FIRE: 38 16:51:37 -1672.631777* 0.0022 FIRE: 39 16:51:37 -1672.631783* 0.0020 FIRE: 40 16:51:37 -1672.631790* 0.0016 FIRE: 41 16:51:37 -1672.631797* 0.0013 FIRE: 42 16:51:37 -1672.631803* 0.0012 FIRE: 43 16:51:37 -1672.631810* 0.0011 FIRE: 44 16:51:38 -1672.631816* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583115 Iterations: 404 Function evaluations: 722 Current VFE: 0.5831145843251306 Energy of Supercell: -1676.5681762912136 Unrelaxed Cell Volume: 8303.678442012157 Current Relaxed Cell Volume: 8301.570786832284 Current Relaxation Volume: 2.1076551798723813 Current Cell: [[ 2.02482158e+01 0.00000000e+00 0.00000000e+00] [ 2.32330219e-07 2.02482151e+01 0.00000000e+00] [-1.06815340e-06 4.36759350e-07 2.02482162e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:45 -1672.631925* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583115 Iterations: 143 Function evaluations: 315 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:48 -1672.631925* 0.0009 FIRE: 1 16:51:48 -1672.631927* 0.0009 FIRE: 2 16:51:48 -1672.631929* 0.0008 FIRE: 3 16:51:48 -1672.631932* 0.0008 FIRE: 4 16:51:48 -1672.631936* 0.0006 FIRE: 5 16:51:48 -1672.631940* 0.0006 FIRE: 6 16:51:48 -1672.631945* 0.0006 FIRE: 7 16:51:48 -1672.631950* 0.0005 FIRE: 8 16:51:48 -1672.631955* 0.0005 FIRE: 9 16:51:48 -1672.631961* 0.0004 FIRE: 10 16:51:48 -1672.631967* 0.0005 FIRE: 11 16:51:48 -1672.631972* 0.0004 FIRE: 12 16:51:48 -1672.631976* 0.0003 FIRE: 13 16:51:48 -1672.631978* 0.0001 FIRE: 14 16:51:48 -1672.631977* 0.0002 FIRE: 15 16:51:48 -1672.631977* 0.0002 FIRE: 16 16:51:48 -1672.631977* 0.0002 FIRE: 17 16:51:48 -1672.631977* 0.0001 FIRE: 18 16:51:48 -1672.631977* 0.0001 FIRE: 19 16:51:48 -1672.631977* 0.0001 FIRE: 20 16:51:48 -1672.631978* 0.0001 Optimization terminated successfully. Current function value: 0.583062 Iterations: 145 Function evaluations: 387 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.5830623684589682 Vacancy Formation Energy (unrelaxed): 0.6823722971760162 Unrelaxed Cell Volume: 8303.678442012157 Relaxed Cell Volume: 8301.570786832284 Relaxation Volume: 2.1076551798723813 Relaxed Cell Vector: [20.24821568896121, 2.336506832383365e-07, 20.24821547150367, -1.0893563085965892e-06, 4.445291074075291e-07, 20.248215487322497] Unrelaxed Cell Vector: [20.249929130077366, 0.0, 20.249929130077366, 0.0, 0.0, 20.249929130077366] Relaxed Cell: [[ 2.02482157e+01 0.00000000e+00 0.00000000e+00] [ 2.33650683e-07 2.02482155e+01 0.00000000e+00] [-1.08935631e-06 4.44529107e-07 2.02482155e+01]] Unrelaxed Cell: [[20.24992913 0. 0. ] [ 0. 20.24992913 0. ] [ 0. 0. 20.24992913]] Supercell Size: 6 Unrelaxed Cell: [[24.29991496 0. 0. ] [ 0. 24.29991496 0. ] [ 0. 0. 24.29991496]] Unrelaxed Cell Vector: [24.29991495609284, 0.0, 24.29991495609284, 0.0, 0.0, 24.29991495609284] Unrelaxed Cell Energy: -2897.1098086314755 Energy of Unrelaxed Cell With Vacancy: -2897.1098086314755 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:54 -2893.074300* 0.2587 FIRE: 1 16:51:54 -2893.086079* 0.2396 FIRE: 2 16:51:54 -2893.106153* 0.2030 FIRE: 3 16:51:54 -2893.128827* 0.1525 FIRE: 4 16:51:54 -2893.148244* 0.0929 FIRE: 5 16:51:54 -2893.160452* 0.0539 FIRE: 6 16:51:54 -2893.164332* 0.0487 FIRE: 7 16:51:54 -2893.164632* 0.0477 FIRE: 8 16:51:54 -2893.165204* 0.0459 FIRE: 9 16:51:54 -2893.165991* 0.0432 FIRE: 10 16:51:54 -2893.166920* 0.0397 FIRE: 11 16:51:54 -2893.167906* 0.0356 FIRE: 12 16:51:54 -2893.168863* 0.0310 FIRE: 13 16:51:54 -2893.169716* 0.0259 FIRE: 14 16:51:54 -2893.170475* 0.0202 FIRE: 15 16:51:54 -2893.171059* 0.0142 FIRE: 16 16:51:54 -2893.171435* 0.0196 FIRE: 17 16:51:54 -2893.171656* 0.0253 FIRE: 18 16:51:54 -2893.171830* 0.0278 FIRE: 19 16:51:54 -2893.172051* 0.0263 FIRE: 20 16:51:54 -2893.172330* 0.0205 FIRE: 21 16:51:54 -2893.172562* 0.0107 FIRE: 22 16:51:54 -2893.172587* 0.0084 FIRE: 23 16:51:54 -2893.172614* 0.0083 FIRE: 24 16:51:54 -2893.172665* 0.0080 FIRE: 25 16:51:54 -2893.172736* 0.0077 FIRE: 26 16:51:54 -2893.172820* 0.0072 FIRE: 27 16:51:54 -2893.172910* 0.0066 FIRE: 28 16:51:54 -2893.172999* 0.0060 FIRE: 29 16:51:55 -2893.173082* 0.0052 FIRE: 30 16:51:55 -2893.173163* 0.0043 FIRE: 31 16:51:55 -2893.173236* 0.0038 FIRE: 32 16:51:55 -2893.173296* 0.0031 FIRE: 33 16:51:55 -2893.173339* 0.0021 FIRE: 34 16:51:55 -2893.173361* 0.0019 FIRE: 35 16:51:55 -2893.173359* 0.0029 FIRE: 36 16:51:55 -2893.173360* 0.0029 FIRE: 37 16:51:55 -2893.173364* 0.0028 FIRE: 38 16:51:55 -2893.173369* 0.0027 FIRE: 39 16:51:55 -2893.173375* 0.0026 FIRE: 40 16:51:55 -2893.173382* 0.0024 FIRE: 41 16:51:55 -2893.173390* 0.0022 FIRE: 42 16:51:55 -2893.173397* 0.0019 FIRE: 43 16:51:55 -2893.173406* 0.0016 FIRE: 44 16:51:55 -2893.173414* 0.0013 FIRE: 45 16:51:55 -2893.173422* 0.0011 FIRE: 46 16:51:55 -2893.173429* 0.0012 FIRE: 47 16:51:55 -2893.173435* 0.0012 FIRE: 48 16:51:55 -2893.173440* 0.0011 FIRE: 49 16:51:55 -2893.173445* 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583164 Iterations: 334 Function evaluations: 616 Current VFE: 0.5831641529257467 Energy of Supercell: -2897.1098086314755 Unrelaxed Cell Volume: 14348.75634779702 Current Relaxed Cell Volume: 14346.649241445077 Current Relaxation Volume: 2.1071063519430027 Current Cell: [[ 2.42987243e+01 0.00000000e+00 0.00000000e+00] [-5.12411769e-07 2.42987264e+01 0.00000000e+00] [-6.85629215e-07 -7.42226577e-07 2.42987256e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:03 -2893.173508* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.583164 Iterations: 118 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:05 -2893.173508* 0.0009 FIRE: 1 16:52:05 -2893.173509* 0.0009 FIRE: 2 16:52:05 -2893.173512* 0.0008 FIRE: 3 16:52:05 -2893.173514* 0.0007 FIRE: 4 16:52:05 -2893.173517* 0.0005 FIRE: 5 16:52:05 -2893.173521* 0.0004 FIRE: 6 16:52:05 -2893.173523* 0.0004 FIRE: 7 16:52:05 -2893.173526* 0.0004 FIRE: 8 16:52:05 -2893.173529* 0.0004 FIRE: 9 16:52:05 -2893.173533* 0.0004 FIRE: 10 16:52:05 -2893.173537* 0.0004 FIRE: 11 16:52:05 -2893.173541* 0.0004 FIRE: 12 16:52:05 -2893.173545* 0.0005 FIRE: 13 16:52:05 -2893.173549* 0.0006 FIRE: 14 16:52:05 -2893.173551* 0.0003 FIRE: 15 16:52:05 -2893.173552* 0.0003 FIRE: 16 16:52:05 -2893.173552* 0.0003 FIRE: 17 16:52:05 -2893.173552* 0.0002 FIRE: 18 16:52:05 -2893.173552* 0.0002 FIRE: 19 16:52:05 -2893.173552* 0.0001 FIRE: 20 16:52:05 -2893.173552* 0.0001 Optimization terminated successfully. Current function value: 0.583120 Iterations: 145 Function evaluations: 384 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.583120068048629 Vacancy Formation Energy (unrelaxed): 0.6823722971771531 Unrelaxed Cell Volume: 14348.75634779702 Relaxed Cell Volume: 14346.649241445077 Relaxation Volume: 2.1071063519430027 Relaxed Cell Vector: [24.29872594234445, -5.289337713761114e-07, 24.298724488555326, -6.73438115371168e-07, -7.444455358831702e-07, 24.298724911437354] Unrelaxed Cell Vector: [24.29991495609284, 0.0, 24.29991495609284, 0.0, 0.0, 24.29991495609284] Relaxed Cell: [[ 2.42987259e+01 0.00000000e+00 0.00000000e+00] [-5.28933771e-07 2.42987245e+01 0.00000000e+00] [-6.73438115e-07 -7.44445536e-07 2.42987249e+01]] Unrelaxed Cell: [[24.29991496 0. 0. ] [ 0. 24.29991496 0. ] [ 0. 0. 24.29991496]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.6823722971753341, 0.6823722971760162, 0.6823722971771531] Formation Energy By Size: [0.5831357828044474, 0.5830623684589682, 0.583120068048629] Relaxation Volume By Size: [2.1087051406175306, 2.1076551798723813, 2.1071063519430027] [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: [0.6823723 0.6823723] Fitting Results: (array([ 6.82372297e-01, -8.94489421e-11]), 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: [0.58313578 0.58306237] Fitting Results: (array([0.58298534, 0.00962811]), 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: [2.10870514 2.10765518] Fitting Results: (array([2.10655358, 0.13769977]), 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: [0.6823723 0.6823723] Fitting Results: (array([ 6.82372297e-01, -3.37323149e-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: [0.58306237 0.58312007] Fitting Results: (array([ 0.58319933, -0.01711966]), 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: [2.10765518 2.10710635] Fitting Results: (array([2.10635247, 0.16283906]), 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: [0.6823723 0.6823723 0.6823723] Fitting Results: (array([ 6.82372297e-01, -1.52482141e-10]), array([2.13102486e-25]), 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: [0.58313578 0.58306237 0.58312007] Fitting Results: (array([0.58307946, 0.00282621]), array([2.48168853e-09]), 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: [2.10870514 2.10765518 2.10710635] Fitting Results: (array([2.10646513, 0.14409264]), array([2.19218911e-09]), 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: [0.6823723 0.6823723 0.6823723] Fitting Results: (array([ 6.82372297e-01, -1.41230051e-09, 4.37364680e-09]), 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: [0.58313578 0.58306237 0.58312007] Fitting Results: (array([ 0.58337221, -0.13312633, 0.47197945]), 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: [2.10870514 2.10765518 2.10710635] Fitting Results: (array([ 2.10618998, 0.27186964, -0.44359685]), 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: [0.6823723 0.6823723 0.6823723] Fitting Results: (array([ 6.82372297e-01, -8.17421085e-10, 8.45428632e-09]), 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: [0.58313578 0.58306237 0.58312007] Fitting Results: (array([ 0.58332186, -0.06893028, 0.91233919]), 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: [2.10870514 2.10765518 2.10710635] Fitting Results: (array([ 2.1062373 , 0.21153403, -0.85747546]), 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: [0.6823723 0.6823723 0.6823723] Fitting Results: (array([ 6.82372297e-01, -6.22013566e-10, 2.25423053e-08]), 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: [0.58313578 0.58306237 0.58312007] Fitting Results: (array([ 0.58328942, -0.04784299, 2.43263923]), 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: [2.10870514 2.10765518 2.10710635] Fitting Results: (array([ 2.10626779, 0.19171483, -2.28635192]), 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: [[0.6823722971767314, 0.6823722971787148], [0.6823722971776038], [0.682372297180317], [0.6823722971798506], [0.6823722971795496]] Formation Energy Fits By Size: [[0.5829853435719077, 0.5831993257267347], [0.5830794552806129], [0.5833722119710318], [0.5833218621260424], [0.5832894234761351]] Relaxation Volume Fits By Size: [[2.1065535817135346, 2.106352467424626], [2.106465129434], [2.1061899777342483], [2.1062372997797714], [2.106267787724031]] [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" 0.6823722971787148 "source-unit" "eV" "source-std-uncert-value" 4.408487711771161e-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" 4.049985826015473 "source-unit" "angstrom" } "host-b" { "source-value" 4.049985826015473 "source-unit" "angstrom" } "host-c" { "source-value" 4.049985826015473 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.353136352582521 "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" 4.049985826015473 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049985826015473 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049985826015473 "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" [ "Al" ] } } { "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" 0.5831993257267347 "source-unit" "eV" "source-std-uncert-value" 0.00017841841232800956 } "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" 4.049985826015473 "source-unit" "angstrom" } "host-b" { "source-value" 4.049985826015473 "source-unit" "angstrom" } "host-c" { "source-value" 4.049985826015473 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.353136352582521 "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" 4.049985826015473 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049985826015473 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049985826015473 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.106352467424626 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0005687682224781312 } "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" 4.049985826015473 "source-unit" "angstrom" } "host-b" { "source-value" 4.049985826015473 "source-unit" "angstrom" } "host-c" { "source-value" 4.049985826015473 "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" [ "Al" ] } } ]