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: Ni fcc EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_000 [3.519999861717225] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.07999945 0. 0. ] [ 0. 14.07999945 0. ] [ 0. 0. 14.07999945]] Unrelaxed Cell Vector: [14.0799994468689, 0.0, 14.0799994468689, 0.0, 0.0, 14.0799994468689] Unrelaxed Cell Energy: -1139.200000980441 Energy of Unrelaxed Cell With Vacancy: -1139.200000980441 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:14 -1133.023272* 0.1545 FIRE: 1 13:58:14 -1133.026566* 0.1370 FIRE: 2 13:58:14 -1133.031703* 0.1042 FIRE: 3 13:58:14 -1133.036550* 0.0606 FIRE: 4 13:58:14 -1133.039416* 0.0306 FIRE: 5 13:58:14 -1133.040028* 0.0292 FIRE: 6 13:58:14 -1133.040147* 0.0283 FIRE: 7 13:58:14 -1133.040368* 0.0264 FIRE: 8 13:58:14 -1133.040660* 0.0237 FIRE: 9 13:58:14 -1133.040981* 0.0203 FIRE: 10 13:58:14 -1133.041290* 0.0163 FIRE: 11 13:58:14 -1133.041551* 0.0120 FIRE: 12 13:58:14 -1133.041740* 0.0087 FIRE: 13 13:58:14 -1133.041864* 0.0096 FIRE: 14 13:58:14 -1133.041928* 0.0152 FIRE: 15 13:58:14 -1133.041963* 0.0191 FIRE: 16 13:58:14 -1133.041972* 0.0188 FIRE: 17 13:58:14 -1133.041991* 0.0182 FIRE: 18 13:58:14 -1133.042017* 0.0173 FIRE: 19 13:58:14 -1133.042049* 0.0162 FIRE: 20 13:58:14 -1133.042085* 0.0148 FIRE: 21 13:58:14 -1133.042122* 0.0132 FIRE: 22 13:58:14 -1133.042158* 0.0114 FIRE: 23 13:58:14 -1133.042195* 0.0093 FIRE: 24 13:58:14 -1133.042228* 0.0068 FIRE: 25 13:58:14 -1133.042255* 0.0039 FIRE: 26 13:58:14 -1133.042273* 0.0039 FIRE: 27 13:58:14 -1133.042284* 0.0050 FIRE: 28 13:58:14 -1133.042291* 0.0056 FIRE: 29 13:58:14 -1133.042302* 0.0057 FIRE: 30 13:58:14 -1133.042321* 0.0064 FIRE: 31 13:58:14 -1133.042344* 0.0060 FIRE: 32 13:58:14 -1133.042365* 0.0043 FIRE: 33 13:58:14 -1133.042368* 0.0018 FIRE: 34 13:58:14 -1133.042369* 0.0017 FIRE: 35 13:58:14 -1133.042370* 0.0016 FIRE: 36 13:58:14 -1133.042371* 0.0015 FIRE: 37 13:58:14 -1133.042373* 0.0014 FIRE: 38 13:58:14 -1133.042375* 0.0013 FIRE: 39 13:58:14 -1133.042376* 0.0012 FIRE: 40 13:58:14 -1133.042378* 0.0011 FIRE: 41 13:58:14 -1133.042379* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.707343 Iterations: 363 Function evaluations: 658 Current VFE: 1.7073428795906693 Energy of Supercell: -1139.200000980441 Unrelaxed Cell Volume: 2791.308983031266 Current Relaxed Cell Volume: 2790.1296738638957 Current Relaxation Volume: 1.1793091673703202 Current Cell: [[ 1.40780163e+01 0.00000000e+00 0.00000000e+00] [ 5.62570379e-07 1.40780165e+01 0.00000000e+00] [-1.29649774e-06 -3.55299375e-07 1.40780160e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:17 -1133.042658* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.707343 Iterations: 113 Function evaluations: 268 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:18 -1133.042658* 0.0009 FIRE: 1 13:58:18 -1133.042658* 0.0008 FIRE: 2 13:58:18 -1133.042659* 0.0006 FIRE: 3 13:58:18 -1133.042659* 0.0004 FIRE: 4 13:58:18 -1133.042659* 0.0003 FIRE: 5 13:58:18 -1133.042660* 0.0002 FIRE: 6 13:58:18 -1133.042660* 0.0002 FIRE: 7 13:58:18 -1133.042660* 0.0002 FIRE: 8 13:58:18 -1133.042660* 0.0002 FIRE: 9 13:58:18 -1133.042660* 0.0002 FIRE: 10 13:58:18 -1133.042660* 0.0002 FIRE: 11 13:58:18 -1133.042660* 0.0002 FIRE: 12 13:58:18 -1133.042660* 0.0001 FIRE: 13 13:58:18 -1133.042660* 0.0001 FIRE: 14 13:58:18 -1133.042660* 0.0001 FIRE: 15 13:58:18 -1133.042660* 0.0000 FIRE: 16 13:58:18 -1133.042660* 0.0000 FIRE: 17 13:58:18 -1133.042660* 0.0000 FIRE: 18 13:58:18 -1133.042660* 0.0000 FIRE: 19 13:58:18 -1133.042660* 0.0000 FIRE: 20 13:58:18 -1133.042660* 0.0000 Optimization terminated successfully. Current function value: 1.707341 Iterations: 185 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.7073410194793723 Vacancy Formation Energy (unrelaxed): 1.726728605452081 Unrelaxed Cell Volume: 2791.308983031266 Relaxed Cell Volume: 2790.1296738638957 Relaxation Volume: 1.1793091673703202 Relaxed Cell Vector: [14.078017776708602, 5.783188320588126e-07, 14.078017476580191, -1.2758792856283664e-06, -3.6291217568747255e-07, 14.078017818667682] Unrelaxed Cell Vector: [14.0799994468689, 0.0, 14.0799994468689, 0.0, 0.0, 14.0799994468689] Relaxed Cell: [[ 1.40780178e+01 0.00000000e+00 0.00000000e+00] [ 5.78318832e-07 1.40780175e+01 0.00000000e+00] [-1.27587929e-06 -3.62912176e-07 1.40780178e+01]] Unrelaxed Cell: [[14.07999945 0. 0. ] [ 0. 14.07999945 0. ] [ 0. 0. 14.07999945]] Supercell Size: 5 Unrelaxed Cell: [[17.59999931 0. 0. ] [ 0. 17.59999931 0. ] [ 0. 0. 17.59999931]] Unrelaxed Cell Vector: [17.599999308586124, 0.0, 17.599999308586124, 0.0, 0.0, 17.599999308586124] Unrelaxed Cell Energy: -2225.000001914794 Energy of Unrelaxed Cell With Vacancy: -2225.000001914794 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:19 -2218.823273* 0.1545 FIRE: 1 13:58:19 -2218.826567* 0.1370 FIRE: 2 13:58:19 -2218.831704* 0.1042 FIRE: 3 13:58:19 -2218.836551* 0.0606 FIRE: 4 13:58:19 -2218.839417* 0.0306 FIRE: 5 13:58:19 -2218.840029* 0.0292 FIRE: 6 13:58:19 -2218.840148* 0.0283 FIRE: 7 13:58:19 -2218.840370* 0.0264 FIRE: 8 13:58:19 -2218.840661* 0.0237 FIRE: 9 13:58:19 -2218.840983* 0.0203 FIRE: 10 13:58:19 -2218.841292* 0.0164 FIRE: 11 13:58:19 -2218.841552* 0.0120 FIRE: 12 13:58:19 -2218.841741* 0.0087 FIRE: 13 13:58:19 -2218.841865* 0.0096 FIRE: 14 13:58:19 -2218.841929* 0.0153 FIRE: 15 13:58:19 -2218.841967* 0.0191 FIRE: 16 13:58:19 -2218.842024* 0.0204 FIRE: 17 13:58:19 -2218.842126* 0.0187 FIRE: 18 13:58:19 -2218.842259* 0.0136 FIRE: 19 13:58:19 -2218.842364* 0.0054 FIRE: 20 13:58:19 -2218.842378* 0.0050 FIRE: 21 13:58:19 -2218.842387* 0.0049 FIRE: 22 13:58:19 -2218.842402* 0.0045 FIRE: 23 13:58:19 -2218.842422* 0.0039 FIRE: 24 13:58:19 -2218.842444* 0.0033 FIRE: 25 13:58:19 -2218.842464* 0.0025 FIRE: 26 13:58:20 -2218.842481* 0.0018 FIRE: 27 13:58:20 -2218.842494* 0.0021 FIRE: 28 13:58:20 -2218.842503* 0.0023 FIRE: 29 13:58:20 -2218.842510* 0.0026 FIRE: 30 13:58:20 -2218.842515* 0.0025 FIRE: 31 13:58:20 -2218.842520* 0.0019 FIRE: 32 13:58:20 -2218.842522* 0.0018 FIRE: 33 13:58:20 -2218.842523* 0.0017 FIRE: 34 13:58:20 -2218.842523* 0.0017 FIRE: 35 13:58:20 -2218.842525* 0.0016 FIRE: 36 13:58:20 -2218.842526* 0.0015 FIRE: 37 13:58:20 -2218.842527* 0.0013 FIRE: 38 13:58:20 -2218.842529* 0.0012 FIRE: 39 13:58:20 -2218.842530* 0.0010 FIRE: 40 13:58:20 -2218.842531* 0.0008 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.707328 Iterations: 360 Function evaluations: 649 Current VFE: 1.7073280643739963 Energy of Supercell: -2225.000001914794 Unrelaxed Cell Volume: 5451.77535748294 Current Relaxed Cell Volume: 5450.599269427333 Current Relaxation Volume: 1.176088055607579 Current Cell: [[ 1.75987332e+01 0.00000000e+00 0.00000000e+00] [-1.06828605e-06 1.75987339e+01 0.00000000e+00] [ 5.59075743e-07 8.96513160e-07 1.75987337e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:24 -2218.842674* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.707328 Iterations: 129 Function evaluations: 296 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:25 -2218.842674* 0.0008 FIRE: 1 13:58:25 -2218.842674* 0.0008 FIRE: 2 13:58:25 -2218.842675* 0.0006 FIRE: 3 13:58:25 -2218.842675* 0.0005 FIRE: 4 13:58:25 -2218.842676* 0.0003 FIRE: 5 13:58:25 -2218.842676* 0.0002 FIRE: 6 13:58:25 -2218.842677* 0.0002 FIRE: 7 13:58:25 -2218.842677* 0.0002 FIRE: 8 13:58:25 -2218.842677* 0.0002 FIRE: 9 13:58:25 -2218.842677* 0.0002 FIRE: 10 13:58:25 -2218.842677* 0.0001 FIRE: 11 13:58:25 -2218.842677* 0.0001 FIRE: 12 13:58:25 -2218.842677* 0.0001 FIRE: 13 13:58:25 -2218.842677* 0.0001 FIRE: 14 13:58:25 -2218.842677* 0.0001 FIRE: 15 13:58:25 -2218.842677* 0.0001 FIRE: 16 13:58:25 -2218.842677* 0.0001 FIRE: 17 13:58:25 -2218.842677* 0.0001 FIRE: 18 13:58:25 -2218.842677* 0.0001 FIRE: 19 13:58:25 -2218.842677* 0.0001 FIRE: 20 13:58:25 -2218.842677* 0.0001 Optimization terminated successfully. Current function value: 1.707325 Iterations: 174 Function evaluations: 410 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.7073248416295428 Vacancy Formation Energy (unrelaxed): 1.7267286054543547 Unrelaxed Cell Volume: 5451.77535748294 Relaxed Cell Volume: 5450.599269427333 Relaxation Volume: 1.176088055607579 Relaxed Cell Vector: [17.598732244374112, -1.0748529493952332e-06, 17.598731023453663, 5.522172819837151e-07, 9.249427152513677e-07, 17.598731348415335] Unrelaxed Cell Vector: [17.599999308586124, 0.0, 17.599999308586124, 0.0, 0.0, 17.599999308586124] Relaxed Cell: [[ 1.75987322e+01 0.00000000e+00 0.00000000e+00] [-1.07485295e-06 1.75987310e+01 0.00000000e+00] [ 5.52217282e-07 9.24942715e-07 1.75987313e+01]] Unrelaxed Cell: [[17.59999931 0. 0. ] [ 0. 17.59999931 0. ] [ 0. 0. 17.59999931]] Supercell Size: 6 Unrelaxed Cell: [[21.11999917 0. 0. ] [ 0. 21.11999917 0. ] [ 0. 0. 21.11999917]] Unrelaxed Cell Vector: [21.119999170303352, 0.0, 21.119999170303352, 0.0, 0.0, 21.119999170303352] Unrelaxed Cell Energy: -3844.8000033109424 Energy of Unrelaxed Cell With Vacancy: -3844.8000033109424 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:28 -3838.623275* 0.1545 FIRE: 1 13:58:28 -3838.626568* 0.1370 FIRE: 2 13:58:28 -3838.631705* 0.1042 FIRE: 3 13:58:28 -3838.636552* 0.0606 FIRE: 4 13:58:28 -3838.639418* 0.0306 FIRE: 5 13:58:28 -3838.640031* 0.0292 FIRE: 6 13:58:28 -3838.640150* 0.0283 FIRE: 7 13:58:28 -3838.640371* 0.0264 FIRE: 8 13:58:28 -3838.640663* 0.0237 FIRE: 9 13:58:28 -3838.640984* 0.0203 FIRE: 10 13:58:28 -3838.641293* 0.0164 FIRE: 11 13:58:28 -3838.641553* 0.0120 FIRE: 12 13:58:28 -3838.641742* 0.0087 FIRE: 13 13:58:28 -3838.641866* 0.0096 FIRE: 14 13:58:28 -3838.641930* 0.0153 FIRE: 15 13:58:28 -3838.641969* 0.0191 FIRE: 16 13:58:28 -3838.642026* 0.0204 FIRE: 17 13:58:28 -3838.642128* 0.0187 FIRE: 18 13:58:28 -3838.642261* 0.0136 FIRE: 19 13:58:28 -3838.642367* 0.0054 FIRE: 20 13:58:28 -3838.642385* 0.0051 FIRE: 21 13:58:28 -3838.642394* 0.0049 FIRE: 22 13:58:28 -3838.642411* 0.0045 FIRE: 23 13:58:28 -3838.642433* 0.0040 FIRE: 24 13:58:28 -3838.642458* 0.0033 FIRE: 25 13:58:28 -3838.642482* 0.0025 FIRE: 26 13:58:28 -3838.642502* 0.0018 FIRE: 27 13:58:28 -3838.642519* 0.0021 FIRE: 28 13:58:28 -3838.642532* 0.0023 FIRE: 29 13:58:28 -3838.642544* 0.0026 FIRE: 30 13:58:28 -3838.642554* 0.0025 FIRE: 31 13:58:28 -3838.642562* 0.0019 FIRE: 32 13:58:28 -3838.642569* 0.0018 FIRE: 33 13:58:28 -3838.642569* 0.0014 FIRE: 34 13:58:28 -3838.642570* 0.0014 FIRE: 35 13:58:28 -3838.642571* 0.0013 FIRE: 36 13:58:28 -3838.642572* 0.0013 FIRE: 37 13:58:28 -3838.642574* 0.0012 FIRE: 38 13:58:28 -3838.642576* 0.0011 FIRE: 39 13:58:28 -3838.642578* 0.0010 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.707343 Iterations: 293 Function evaluations: 544 Current VFE: 1.7073430318960163 Energy of Supercell: -3844.8000033109424 Unrelaxed Cell Volume: 9420.667817730511 Current Relaxed Cell Volume: 9419.493660907008 Current Relaxation Volume: 1.1741568235029263 Current Cell: [[2.11191220e+01 0.00000000e+00 0.00000000e+00] [4.55915713e-07 2.11191214e+01 0.00000000e+00] [2.81276411e-07 2.81626730e-07 2.11191217e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:33 -3838.642660* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.707343 Iterations: 99 Function evaluations: 263 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:35 -3838.642660* 0.0010 FIRE: 1 13:58:35 -3838.642661* 0.0009 FIRE: 2 13:58:35 -3838.642663* 0.0008 FIRE: 3 13:58:35 -3838.642665* 0.0007 FIRE: 4 13:58:35 -3838.642667* 0.0005 FIRE: 5 13:58:35 -3838.642669* 0.0004 FIRE: 6 13:58:35 -3838.642670* 0.0004 FIRE: 7 13:58:35 -3838.642671* 0.0003 FIRE: 8 13:58:35 -3838.642671* 0.0003 FIRE: 9 13:58:35 -3838.642672* 0.0003 FIRE: 10 13:58:35 -3838.642672* 0.0004 FIRE: 11 13:58:35 -3838.642673* 0.0005 FIRE: 12 13:58:35 -3838.642673* 0.0005 FIRE: 13 13:58:35 -3838.642673* 0.0005 FIRE: 14 13:58:35 -3838.642673* 0.0004 FIRE: 15 13:58:35 -3838.642673* 0.0004 FIRE: 16 13:58:35 -3838.642673* 0.0003 FIRE: 17 13:58:35 -3838.642674* 0.0002 FIRE: 18 13:58:35 -3838.642674* 0.0001 FIRE: 19 13:58:35 -3838.642674* 0.0001 FIRE: 20 13:58:35 -3838.642674* 0.0001 Optimization terminated successfully. Current function value: 1.707330 Iterations: 209 Function evaluations: 465 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.7073295415766552 Vacancy Formation Energy (unrelaxed): 1.7267286054675424 Unrelaxed Cell Volume: 9420.667817730511 Relaxed Cell Volume: 9419.493660907008 Relaxation Volume: 1.1741568235029263 Relaxed Cell Vector: [21.119118464073928, 4.6525474292313315e-07, 21.11911877577289, 2.8299332113424307e-07, 2.8437927979706297e-07, 21.119120415077234] Unrelaxed Cell Vector: [21.119999170303352, 0.0, 21.119999170303352, 0.0, 0.0, 21.119999170303352] Relaxed Cell: [[2.11191185e+01 0.00000000e+00 0.00000000e+00] [4.65254743e-07 2.11191188e+01 0.00000000e+00] [2.82993321e-07 2.84379280e-07 2.11191204e+01]] Unrelaxed Cell: [[21.11999917 0. 0. ] [ 0. 21.11999917 0. ] [ 0. 0. 21.11999917]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.726728605452081, 1.7267286054543547, 1.7267286054675424] Formation Energy By Size: [1.7073410194793723, 1.7073248416295428, 1.7073295415766552] Relaxation Volume By Size: [1.1793091673703202, 1.176088055607579, 1.1741568235029263] [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: [1.72672861 1.72672861] Fitting Results: (array([ 1.72672861e+00, -2.98245506e-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: [1.70734102 1.70732484] Fitting Results: (array([1.70730787, 0.00212169]), 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: [1.17930917 1.17608806] Fitting Results: (array([1.17270853, 0.42244089]), 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: [1.72672861 1.72672861] Fitting Results: (array([ 1.72672861e+00, -3.91278083e-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: [1.70732484 1.70732954] Fitting Results: (array([ 1.7073360e+00, -1.3944898e-03]), 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: [1.17608806 1.17415682] Fitting Results: (array([1.17150403, 0.57300293]), 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: [1.72672861 1.72672861 1.72672861] Fitting Results: (array([ 1.72672861e+00, -1.21738595e-09]), array([4.53211408e-23]), 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: [1.70734102 1.70732484 1.70732954] Fitting Results: (array([1.70732024e+00, 1.22752917e-03]), array([4.28857594e-11]), 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: [1.17930917 1.17608806 1.17415682] Fitting Results: (array([1.17217878, 0.4607285 ]), array([7.86326923e-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: [1.72672861 1.72672861 1.72672861] Fitting Results: (array([ 1.72672861e+00, -1.95897099e-08, 6.37822546e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.70734102 1.70732484 1.70732954] Fitting Results: (array([ 1.70735872, -0.01664435, 0.06204489]), 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: [1.17930917 1.17608806 1.17415682] Fitting Results: (array([ 1.17053086, 1.2259995 , -2.65675204]), 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: [1.72672861 1.72672861 1.72672861] Fitting Results: (array([ 1.72672861e+00, -1.09143979e-08, 1.23291493e-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: [1.70734102 1.70732484 1.70732954] Fitting Results: (array([ 1.70735211, -0.00820535, 0.11993315]), 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: [1.17930917 1.17608806 1.17415682] Fitting Results: (array([ 1.17081428, 0.86464267, -5.13551813]), 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: [1.72672861 1.72672861 1.72672861] Fitting Results: (array([ 1.72672861e+00, -8.06470907e-09, 3.28741465e-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: [1.70734102 1.70732484 1.70732954] Fitting Results: (array([ 1.70734784, -0.00543328, 0.31978687]), 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: [1.17930917 1.17608806 1.17415682] Fitting Results: (array([ 1.17099688, 0.74594325, -13.6932218 ]), 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: [[1.7267286054567395, 1.7267286054856574], [1.7267286054694577], [1.7267286055090212], [1.7267286055022173], [1.7267286054978324]] Formation Energy Fits By Size: [[1.7073078681477531, 1.7073359975479638], [1.7073202397678113], [1.7073587246130335], [1.707352105785677], [1.7073478415059458]] Relaxation Volume Fits By Size: [[1.1727085285122434, 1.1715040321503813], [1.1721787777447756], [1.1705308629043736], [1.1708142800199703], [1.1709968757874916]] [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" 1.7267286054856574 "source-unit" "eV" "source-std-uncert-value" 1.3490319361173757e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.519999861717225 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999861717225 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999861717225 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.450000003829767 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.519999861717225 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.519999861717225 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.519999861717225 "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" [ "Ni" ] } } { "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" 1.7073359975479638 "source-unit" "eV" "source-std-uncert-value" 2.6429305763621952e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.519999861717225 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999861717225 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999861717225 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.450000003829767 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.519999861717225 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.519999861717225 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.519999861717225 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.1715040321503813 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0034533593770514114 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.519999861717225 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999861717225 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999861717225 "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" [ "Ni" ] } } ]