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 EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 [3.487144187092781] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[13.94857675 0. 0. ] [ 0. 13.94857675 0. ] [ 0. 0. 13.94857675]] Unrelaxed Cell Vector: [13.948576748371124, 0.0, 13.948576748371124, 0.0, 0.0, 13.948576748371124] Unrelaxed Cell Energy: -1140.046564431337 Energy of Unrelaxed Cell With Vacancy: -1140.046564431337 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:08:34 -1133.668292* 0.1853 FIRE: 1 14:08:34 -1133.673149* 0.1607 FIRE: 2 14:08:34 -1133.680322* 0.1152 FIRE: 3 14:08:34 -1133.686296* 0.0561 FIRE: 4 14:08:34 -1133.688791* 0.0368 FIRE: 5 14:08:34 -1133.688325* 0.0548 FIRE: 6 14:08:34 -1133.688566* 0.0522 FIRE: 7 14:08:34 -1133.689006* 0.0471 FIRE: 8 14:08:34 -1133.689570* 0.0398 FIRE: 9 14:08:34 -1133.690162* 0.0305 FIRE: 10 14:08:34 -1133.690686* 0.0199 FIRE: 11 14:08:34 -1133.691066* 0.0096 FIRE: 12 14:08:34 -1133.691261* 0.0102 FIRE: 13 14:08:34 -1133.691291* 0.0146 FIRE: 14 14:08:34 -1133.691297* 0.0144 FIRE: 15 14:08:34 -1133.691308* 0.0140 FIRE: 16 14:08:34 -1133.691325* 0.0135 FIRE: 17 14:08:34 -1133.691347* 0.0129 FIRE: 18 14:08:34 -1133.691372* 0.0121 FIRE: 19 14:08:34 -1133.691399* 0.0111 FIRE: 20 14:08:34 -1133.691427* 0.0100 FIRE: 21 14:08:34 -1133.691457* 0.0088 FIRE: 22 14:08:34 -1133.691489* 0.0072 FIRE: 23 14:08:34 -1133.691521* 0.0058 FIRE: 24 14:08:34 -1133.691549* 0.0047 FIRE: 25 14:08:34 -1133.691574* 0.0042 FIRE: 26 14:08:34 -1133.691594* 0.0051 FIRE: 27 14:08:34 -1133.691614* 0.0057 FIRE: 28 14:08:34 -1133.691636* 0.0057 FIRE: 29 14:08:34 -1133.691663* 0.0050 FIRE: 30 14:08:34 -1133.691690* 0.0036 FIRE: 31 14:08:34 -1133.691710* 0.0016 FIRE: 32 14:08:34 -1133.691711* 0.0019 FIRE: 33 14:08:34 -1133.691712* 0.0019 FIRE: 34 14:08:34 -1133.691712* 0.0018 FIRE: 35 14:08:34 -1133.691713* 0.0017 FIRE: 36 14:08:34 -1133.691715* 0.0015 FIRE: 37 14:08:34 -1133.691716* 0.0013 FIRE: 38 14:08:34 -1133.691717* 0.0011 FIRE: 39 14:08:34 -1133.691718* 0.0010 FIRE: 40 14:08:34 -1133.691719* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.901455 Iterations: 339 Function evaluations: 604 Current VFE: 1.9014545969323535 Energy of Supercell: -1140.046564431337 Unrelaxed Cell Volume: 2713.8740547950447 Current Relaxed Cell Volume: 2713.229562571445 Current Relaxation Volume: 0.6444922235996273 Current Cell: [[ 1.39474727e+01 0.00000000e+00 0.00000000e+00] [-1.57451383e-07 1.39474723e+01 0.00000000e+00] [ 2.80704991e-08 -1.09681369e-07 1.39474726e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:08:41 -1133.691803* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.901455 Iterations: 117 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:08:44 -1133.691803* 0.0009 FIRE: 1 14:08:44 -1133.691803* 0.0009 FIRE: 2 14:08:44 -1133.691804* 0.0008 FIRE: 3 14:08:44 -1133.691805* 0.0006 FIRE: 4 14:08:44 -1133.691806* 0.0004 FIRE: 5 14:08:44 -1133.691806* 0.0003 FIRE: 6 14:08:44 -1133.691807* 0.0002 FIRE: 7 14:08:44 -1133.691807* 0.0002 FIRE: 8 14:08:44 -1133.691807* 0.0002 FIRE: 9 14:08:44 -1133.691807* 0.0002 FIRE: 10 14:08:44 -1133.691807* 0.0002 FIRE: 11 14:08:44 -1133.691807* 0.0001 FIRE: 12 14:08:44 -1133.691807* 0.0001 FIRE: 13 14:08:44 -1133.691807* 0.0001 FIRE: 14 14:08:44 -1133.691807* 0.0001 FIRE: 15 14:08:44 -1133.691807* 0.0001 FIRE: 16 14:08:44 -1133.691807* 0.0001 FIRE: 17 14:08:44 -1133.691807* 0.0001 FIRE: 18 14:08:44 -1133.691807* 0.0001 FIRE: 19 14:08:44 -1133.691807* 0.0001 FIRE: 20 14:08:44 -1133.691807* 0.0001 Optimization terminated successfully. Current function value: 1.901451 Iterations: 172 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.9014507240162857 Vacancy Formation Energy (unrelaxed): 1.9249653896092696 Unrelaxed Cell Volume: 2713.8740547950447 Relaxed Cell Volume: 2713.229562571445 Relaxation Volume: 0.6444922235996273 Relaxed Cell Vector: [13.947473489892552, -1.5691487593392365e-07, 13.947473477364397, 2.884722904250738e-08, -1.1340096506685986e-07, 13.94747340382212] Unrelaxed Cell Vector: [13.948576748371124, 0.0, 13.948576748371124, 0.0, 0.0, 13.948576748371124] Relaxed Cell: [[ 1.39474735e+01 0.00000000e+00 0.00000000e+00] [-1.56914876e-07 1.39474735e+01 0.00000000e+00] [ 2.88472290e-08 -1.13400965e-07 1.39474734e+01]] Unrelaxed Cell: [[13.94857675 0. 0. ] [ 0. 13.94857675 0. ] [ 0. 0. 13.94857675]] Supercell Size: 5 Unrelaxed Cell: [[17.43572094 0. 0. ] [ 0. 17.43572094 0. ] [ 0. 0. 17.43572094]] Unrelaxed Cell Vector: [17.435720935463905, 0.0, 17.435720935463905, 0.0, 0.0, 17.435720935463905] Unrelaxed Cell Energy: -2226.6534461549477 Energy of Unrelaxed Cell With Vacancy: -2226.6534461549477 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:08:47 -2220.275174* 0.1853 FIRE: 1 14:08:47 -2220.280031* 0.1607 FIRE: 2 14:08:47 -2220.287204* 0.1152 FIRE: 3 14:08:47 -2220.293177* 0.0561 FIRE: 4 14:08:47 -2220.295670* 0.0368 FIRE: 5 14:08:47 -2220.295202* 0.0548 FIRE: 6 14:08:47 -2220.295444* 0.0522 FIRE: 7 14:08:47 -2220.295884* 0.0471 FIRE: 8 14:08:47 -2220.296448* 0.0398 FIRE: 9 14:08:47 -2220.297042* 0.0305 FIRE: 10 14:08:47 -2220.297567* 0.0199 FIRE: 11 14:08:47 -2220.297946* 0.0096 FIRE: 12 14:08:47 -2220.298141* 0.0102 FIRE: 13 14:08:47 -2220.298167* 0.0146 FIRE: 14 14:08:47 -2220.298173* 0.0144 FIRE: 15 14:08:47 -2220.298185* 0.0141 FIRE: 16 14:08:47 -2220.298201* 0.0136 FIRE: 17 14:08:47 -2220.298223* 0.0129 FIRE: 18 14:08:47 -2220.298248* 0.0121 FIRE: 19 14:08:47 -2220.298275* 0.0111 FIRE: 20 14:08:47 -2220.298304* 0.0101 FIRE: 21 14:08:47 -2220.298335* 0.0088 FIRE: 22 14:08:47 -2220.298369* 0.0073 FIRE: 23 14:08:47 -2220.298403* 0.0058 FIRE: 24 14:08:47 -2220.298436* 0.0047 FIRE: 25 14:08:47 -2220.298466* 0.0041 FIRE: 26 14:08:47 -2220.298495* 0.0050 FIRE: 27 14:08:47 -2220.298525* 0.0056 FIRE: 28 14:08:47 -2220.298559* 0.0057 FIRE: 29 14:08:47 -2220.298598* 0.0051 FIRE: 30 14:08:47 -2220.298640* 0.0037 FIRE: 31 14:08:47 -2220.298674* 0.0017 FIRE: 32 14:08:47 -2220.298690* 0.0013 FIRE: 33 14:08:47 -2220.298687* 0.0029 FIRE: 34 14:08:47 -2220.298688* 0.0028 FIRE: 35 14:08:47 -2220.298690* 0.0025 FIRE: 36 14:08:47 -2220.298694* 0.0022 FIRE: 37 14:08:47 -2220.298697* 0.0017 FIRE: 38 14:08:47 -2220.298700* 0.0012 FIRE: 39 14:08:47 -2220.298703* 0.0008 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.901394 Iterations: 280 Function evaluations: 524 Current VFE: 1.9013936735700554 Energy of Supercell: -2226.6534461549477 Unrelaxed Cell Volume: 5300.535263271576 Current Relaxed Cell Volume: 5299.889881676138 Current Relaxation Volume: 0.6453815954373567 Current Cell: [[ 1.74350132e+01 0.00000000e+00 0.00000000e+00] [ 3.01073446e-07 1.74350132e+01 0.00000000e+00] [-1.43833529e-07 -3.04753908e-07 1.74350134e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:09:05 -2220.298746* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.901394 Iterations: 124 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:09:18 -2220.298746* 0.0008 FIRE: 1 14:09:18 -2220.298746* 0.0007 FIRE: 2 14:09:18 -2220.298748* 0.0005 FIRE: 3 14:09:18 -2220.298750* 0.0005 FIRE: 4 14:09:18 -2220.298751* 0.0004 FIRE: 5 14:09:18 -2220.298753* 0.0005 FIRE: 6 14:09:18 -2220.298754* 0.0004 FIRE: 7 14:09:18 -2220.298755* 0.0002 FIRE: 8 14:09:18 -2220.298755* 0.0003 FIRE: 9 14:09:18 -2220.298755* 0.0005 FIRE: 10 14:09:18 -2220.298755* 0.0004 FIRE: 11 14:09:18 -2220.298756* 0.0004 FIRE: 12 14:09:18 -2220.298756* 0.0004 FIRE: 13 14:09:18 -2220.298756* 0.0003 FIRE: 14 14:09:18 -2220.298756* 0.0002 FIRE: 15 14:09:18 -2220.298756* 0.0002 FIRE: 16 14:09:18 -2220.298756* 0.0002 FIRE: 17 14:09:18 -2220.298756* 0.0002 FIRE: 18 14:09:18 -2220.298756* 0.0002 FIRE: 19 14:09:18 -2220.298756* 0.0001 FIRE: 20 14:09:18 -2220.298756* 0.0001 Optimization terminated successfully. Current function value: 1.901383 Iterations: 163 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.901383028015971 Vacancy Formation Energy (unrelaxed): 1.9249653896081327 Unrelaxed Cell Volume: 5300.535263271576 Relaxed Cell Volume: 5299.889881676138 Relaxation Volume: 0.6453815954373567 Relaxed Cell Vector: [17.4350140310469, 3.0692162257624737e-07, 17.43501318285827, -1.4606228839252413e-07, -3.064408219032614e-07, 17.435013551138073] Unrelaxed Cell Vector: [17.435720935463905, 0.0, 17.435720935463905, 0.0, 0.0, 17.435720935463905] Relaxed Cell: [[ 1.74350140e+01 0.00000000e+00 0.00000000e+00] [ 3.06921623e-07 1.74350132e+01 0.00000000e+00] [-1.46062288e-07 -3.06440822e-07 1.74350136e+01]] Unrelaxed Cell: [[17.43572094 0. 0. ] [ 0. 17.43572094 0. ] [ 0. 0. 17.43572094]] Supercell Size: 6 Unrelaxed Cell: [[20.92286512 0. 0. ] [ 0. 20.92286512 0. ] [ 0. 0. 20.92286512]] Unrelaxed Cell Vector: [20.922865122556686, 0.0, 20.922865122556686, 0.0, 0.0, 20.922865122556686] Unrelaxed Cell Energy: -3847.6571549556816 Energy of Unrelaxed Cell With Vacancy: -3847.6571549556816 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:09:28 -3841.278883* 0.1853 FIRE: 1 14:09:28 -3841.283740* 0.1607 FIRE: 2 14:09:28 -3841.290913* 0.1152 FIRE: 3 14:09:28 -3841.296886* 0.0561 FIRE: 4 14:09:28 -3841.299379* 0.0368 FIRE: 5 14:09:28 -3841.298911* 0.0548 FIRE: 6 14:09:28 -3841.299152* 0.0522 FIRE: 7 14:09:28 -3841.299593* 0.0471 FIRE: 8 14:09:28 -3841.300157* 0.0398 FIRE: 9 14:09:28 -3841.300750* 0.0305 FIRE: 10 14:09:28 -3841.301275* 0.0199 FIRE: 11 14:09:28 -3841.301655* 0.0096 FIRE: 12 14:09:28 -3841.301849* 0.0102 FIRE: 13 14:09:28 -3841.301876* 0.0146 FIRE: 14 14:09:28 -3841.301882* 0.0144 FIRE: 15 14:09:28 -3841.301893* 0.0141 FIRE: 16 14:09:28 -3841.301911* 0.0136 FIRE: 17 14:09:28 -3841.301932* 0.0129 FIRE: 18 14:09:28 -3841.301957* 0.0121 FIRE: 19 14:09:28 -3841.301984* 0.0111 FIRE: 20 14:09:28 -3841.302013* 0.0101 FIRE: 21 14:09:28 -3841.302045* 0.0088 FIRE: 22 14:09:28 -3841.302078* 0.0073 FIRE: 23 14:09:28 -3841.302112* 0.0058 FIRE: 24 14:09:28 -3841.302145* 0.0047 FIRE: 25 14:09:28 -3841.302175* 0.0041 FIRE: 26 14:09:28 -3841.302204* 0.0050 FIRE: 27 14:09:28 -3841.302233* 0.0056 FIRE: 28 14:09:28 -3841.302266* 0.0057 FIRE: 29 14:09:28 -3841.302305* 0.0051 FIRE: 30 14:09:28 -3841.302348* 0.0037 FIRE: 31 14:09:28 -3841.302386* 0.0017 FIRE: 32 14:09:28 -3841.302408* 0.0012 FIRE: 33 14:09:28 -3841.302411* 0.0029 FIRE: 34 14:09:28 -3841.302413* 0.0028 FIRE: 35 14:09:28 -3841.302416* 0.0025 FIRE: 36 14:09:29 -3841.302419* 0.0022 FIRE: 37 14:09:29 -3841.302423* 0.0017 FIRE: 38 14:09:29 -3841.302427* 0.0012 FIRE: 39 14:09:29 -3841.302430* 0.0007 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.901393 Iterations: 244 Function evaluations: 480 Current VFE: 1.9013928331360148 Energy of Supercell: -3847.6571549556816 Unrelaxed Cell Volume: 9159.324934933275 Current Relaxed Cell Volume: 9158.680091566333 Current Relaxation Volume: 0.6448433669411315 Current Cell: [[ 2.09223744e+01 0.00000000e+00 0.00000000e+00] [-4.95664095e-07 2.09223736e+01 0.00000000e+00] [ 5.75827040e-07 2.00329093e-07 2.09223743e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:09:41 -3841.302455* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.901393 Iterations: 126 Function evaluations: 297 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:09:55 -3841.302455* 0.0007 FIRE: 1 14:09:55 -3841.302457* 0.0007 FIRE: 2 14:09:55 -3841.302459* 0.0007 FIRE: 3 14:09:55 -3841.302462* 0.0006 FIRE: 4 14:09:55 -3841.302466* 0.0006 FIRE: 5 14:09:55 -3841.302469* 0.0005 FIRE: 6 14:09:55 -3841.302472* 0.0004 FIRE: 7 14:09:55 -3841.302474* 0.0003 FIRE: 8 14:09:55 -3841.302475* 0.0004 FIRE: 9 14:09:55 -3841.302476* 0.0006 FIRE: 10 14:09:55 -3841.302477* 0.0007 FIRE: 11 14:09:55 -3841.302478* 0.0005 FIRE: 12 14:09:55 -3841.302478* 0.0003 FIRE: 13 14:09:55 -3841.302478* 0.0003 FIRE: 14 14:09:55 -3841.302478* 0.0003 FIRE: 15 14:09:55 -3841.302478* 0.0002 FIRE: 16 14:09:55 -3841.302479* 0.0002 FIRE: 17 14:09:55 -3841.302479* 0.0002 FIRE: 18 14:09:55 -3841.302479* 0.0002 FIRE: 19 14:09:55 -3841.302479* 0.0001 FIRE: 20 14:09:55 -3841.302479* 0.0001 Optimization terminated successfully. Current function value: 1.901369 Iterations: 179 Function evaluations: 436 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.9013686610201148 Vacancy Formation Energy (unrelaxed): 1.9249653896008567 Unrelaxed Cell Volume: 9159.324934933275 Relaxed Cell Volume: 9158.680091566333 Relaxation Volume: 0.6448433669411315 Relaxed Cell Vector: [20.922373479766655, -5.087093118613254e-07, 20.922373432227978, 5.743212603560072e-07, 2.0447426615301782e-07, 20.92237393889099] Unrelaxed Cell Vector: [20.922865122556686, 0.0, 20.922865122556686, 0.0, 0.0, 20.922865122556686] Relaxed Cell: [[ 2.09223735e+01 0.00000000e+00 0.00000000e+00] [-5.08709312e-07 2.09223734e+01 0.00000000e+00] [ 5.74321260e-07 2.04474266e-07 2.09223739e+01]] Unrelaxed Cell: [[20.92286512 0. 0. ] [ 0. 20.92286512 0. ] [ 0. 0. 20.92286512]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.9249653896092696, 1.9249653896081327, 1.9249653896008567] Formation Energy By Size: [1.9014507240162857, 1.901383028015971, 1.9013686610201148] Relaxation Volume By Size: [0.6444922235996273, 0.6453815954373567, 0.6448433669411315] [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: [1.92496539 1.92496539] Fitting Results: (array([1.92496539e+00, 1.49081558e-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: [1.90145072 1.90138303] Fitting Results: (array([1.901312 , 0.00887816]), 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: [0.64449222 0.6453816 ] Fitting Results: (array([ 0.64631471, -0.11663893]), 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: [1.92496539 1.92496539] Fitting Results: (array([1.92496539e+00, 2.15875636e-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: [1.90138303 1.90136866] Fitting Results: (array([1.90134893, 0.00426274]), 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: [0.6453816 0.64484337] Fitting Results: (array([0.64410404, 0.15969417]), 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: [1.92496539 1.92496539 1.92496539] Fitting Results: (array([1.92496539e+00, 6.60185660e-10]), array([1.40094654e-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: [1.90145072 1.90138303 1.90136866] Fitting Results: (array([1.90132824, 0.00770447]), array([7.38918045e-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: [0.64449222 0.6453816 0.64484337] Fitting Results: (array([ 0.64534243, -0.04636799]), array([2.64873158e-07]), 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: [1.92496539 1.92496539 1.92496539] Fitting Results: (array([ 1.92496539e+00, 1.08748585e-08, -3.54617556e-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: [1.90145072 1.90138303 1.90136866] Fitting Results: (array([ 1.90137876, -0.01575466, 0.08144184]), 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: [0.64449222 0.6453816 0.64484337] Fitting Results: (array([ 0.64231794, 1.35816729, -4.87605308]), 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: [1.92496539 1.92496539 1.92496539] Fitting Results: (array([ 1.92496539e+00, 6.05154525e-09, -6.85477929e-08]), 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: [1.90145072 1.90138303 1.90136866] Fitting Results: (array([ 1.90137007, -0.00467738, 0.15742758]), 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: [0.64449222 0.6453816 0.64484337] Fitting Results: (array([ 0.64283811, 0.69495333, -9.42544077]), 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: [1.92496539 1.92496539 1.92496539] Fitting Results: (array([ 1.92496539e+00, 4.46717085e-09, -1.82774183e-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: [1.90145072 1.90138303 1.90136866] Fitting Results: (array([ 1.90136447e+00, -1.03869240e-03, 4.19761116e-01]), 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: [0.64449222 0.6453816 0.64484337] Fitting Results: (array([ 0.64317324, 0.47709909, -25.13176814]), 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: [[1.9249653896069387, 1.9249653895908623], [1.9249653895998686], [1.9249653895778738], [1.9249653895816565], [1.9249653895840928]] Formation Energy Fits By Size: [[1.9013120027041646, 1.9013489261356973], [1.9013282420360642], [1.9013787583121677], [1.9013700702556535], [1.9013644728437102]] Relaxation Volume Fits By Size: [[0.6463147068736628, 0.6441040420836796], [0.6453424321485669], [0.6423179420546858], [0.6428381098676957], [0.6431732358563177]] [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" 1.9249653895908623 "source-unit" "eV" "source-std-uncert-value" 2.417211590000428e-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" 3.487144187092781 "source-unit" "angstrom" } "host-b" { "source-value" 3.487144187092781 "source-unit" "angstrom" } "host-c" { "source-value" 3.487144187092781 "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" 4.453306892309902 "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" 3.487144187092781 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.487144187092781 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.487144187092781 "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" 1.9013489261356973 "source-unit" "eV" "source-std-uncert-value" 3.839596254878298e-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" 3.487144187092781 "source-unit" "angstrom" } "host-b" { "source-value" 3.487144187092781 "source-unit" "angstrom" } "host-c" { "source-value" 3.487144187092781 "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" 4.453306892309902 "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" 3.487144187092781 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.487144187092781 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.487144187092781 "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" 0.6441040420836796 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0018956893385656585 } "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" 3.487144187092781 "source-unit" "angstrom" } "host-b" { "source-value" 3.487144187092781 "source-unit" "angstrom" } "host-c" { "source-value" 3.487144187092781 "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" ] } } ]