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 EAM_Dynamo_Cai_Ye_AlCu__MO_942551040047_004 [4.04976353794] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.19905415 0. 0. ] [ 0. 16.19905415 0. ] [ 0. 0. 16.19905415]] Unrelaxed Cell Vector: [16.19905415176, 0.0, 16.19905415176, 0.0, 0.0, 16.19905415176] Unrelaxed Cell Energy: -849.489208844 Energy of Unrelaxed Cell With Vacancy: -849.489208844 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 20:51:10 -845.435491 0.0754 FIRE: 1 20:51:10 -845.436221 0.0732 FIRE: 2 20:51:10 -845.437607 0.0690 FIRE: 3 20:51:10 -845.439508 0.0628 FIRE: 4 20:51:10 -845.441734 0.0548 FIRE: 5 20:51:10 -845.444070 0.0453 FIRE: 6 20:51:10 -845.446301 0.0347 FIRE: 7 20:51:10 -845.448241 0.0234 FIRE: 8 20:51:10 -845.449886 0.0142 FIRE: 9 20:51:10 -845.451013 0.0126 FIRE: 10 20:51:10 -845.451505 0.0137 FIRE: 11 20:51:10 -845.451438 0.0221 FIRE: 12 20:51:10 -845.451484 0.0217 FIRE: 13 20:51:10 -845.451573 0.0208 FIRE: 14 20:51:10 -845.451697 0.0194 FIRE: 15 20:51:10 -845.451849 0.0177 FIRE: 16 20:51:10 -845.452017 0.0157 FIRE: 17 20:51:10 -845.452190 0.0133 FIRE: 18 20:51:10 -845.452355 0.0106 FIRE: 19 20:51:10 -845.452515 0.0075 FIRE: 20 20:51:10 -845.452652 0.0040 FIRE: 21 20:51:10 -845.452742 0.0025 FIRE: 22 20:51:10 -845.452768 0.0038 FIRE: 23 20:51:10 -845.452769 0.0037 FIRE: 24 20:51:10 -845.452771 0.0036 FIRE: 25 20:51:10 -845.452774 0.0035 FIRE: 26 20:51:10 -845.452777 0.0033 FIRE: 27 20:51:10 -845.452781 0.0031 FIRE: 28 20:51:10 -845.452786 0.0029 FIRE: 29 20:51:10 -845.452791 0.0026 FIRE: 30 20:51:10 -845.452797 0.0023 FIRE: 31 20:51:10 -845.452803 0.0019 FIRE: 32 20:51:10 -845.452809 0.0014 FIRE: 33 20:51:10 -845.452815 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.717034 Iterations: 271 Function evaluations: 534 Current VFE: 0.717034143367 Energy of Supercell: -849.489208844 Unrelaxed Cell Volume: 4250.78335824 Current Relaxed Cell Volume: 4246.48029691 Current Relaxation Volume: 4.30306132857 Current Cell: [[1.61935861e+01 0.00000000e+00 0.00000000e+00] [4.65856721e-06 1.61935859e+01 0.00000000e+00] [1.86836163e-05 1.09109296e-04 1.61935866e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 20:51:16 -845.453857 0.0021 FIRE: 1 20:51:16 -845.453858 0.0020 FIRE: 2 20:51:16 -845.453860 0.0019 FIRE: 3 20:51:16 -845.453863 0.0017 FIRE: 4 20:51:16 -845.453866 0.0015 FIRE: 5 20:51:16 -845.453869 0.0012 FIRE: 6 20:51:16 -845.453873 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.717019 Iterations: 210 Function evaluations: 414 Current VFE: 0.717018839758 Energy of Supercell: -849.489208844 Unrelaxed Cell Volume: 4250.78335824 Current Relaxed Cell Volume: 4246.46968806 Current Relaxation Volume: 4.31367018004 Current Cell: [[ 1.61935736e+01 0.00000000e+00 0.00000000e+00] [ 7.17986910e-06 1.61935721e+01 0.00000000e+00] [ 1.47019139e-05 -7.84144209e-07 1.61935724e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 20:51:21 -845.453873 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.717019 Iterations: 173 Function evaluations: 373 Step Time Energy fmax FIRE: 0 20:51:24 -845.453873 0.0009 FIRE: 1 20:51:24 -845.453873 0.0009 FIRE: 2 20:51:24 -845.453874 0.0008 FIRE: 3 20:51:24 -845.453875 0.0008 FIRE: 4 20:51:24 -845.453876 0.0007 FIRE: 5 20:51:24 -845.453878 0.0006 FIRE: 6 20:51:24 -845.453879 0.0006 FIRE: 7 20:51:24 -845.453881 0.0005 FIRE: 8 20:51:24 -845.453883 0.0005 FIRE: 9 20:51:24 -845.453885 0.0004 FIRE: 10 20:51:24 -845.453886 0.0003 FIRE: 11 20:51:24 -845.453887 0.0002 FIRE: 12 20:51:24 -845.453888 0.0001 FIRE: 13 20:51:24 -845.453887 0.0001 FIRE: 14 20:51:24 -845.453887 0.0001 FIRE: 15 20:51:24 -845.453887 0.0001 FIRE: 16 20:51:24 -845.453887 0.0001 FIRE: 17 20:51:24 -845.453887 0.0001 FIRE: 18 20:51:24 -845.453887 0.0001 FIRE: 19 20:51:24 -845.453887 0.0001 Optimization terminated successfully. Current function value: 0.717004 Iterations: 185 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.717004101605 Vacancy Formation Energy (unrelaxed): 0.735400755101 Unrelaxed Cell Volume: 4250.78335824 Relaxed Cell Volume: 4246.46968806 Relaxation Volume: 4.31367018004 Relaxed Cell Vector: [16.19355237457044, 7.255757816222304e-06, 16.193553322781653, 1.45676362824935e-05, -8.013215781455183e-07, 16.19355203021655] Unrelaxed Cell Vector: [16.19905415176, 0.0, 16.19905415176, 0.0, 0.0, 16.19905415176] Relaxed Cell: [[ 1.61935524e+01 0.00000000e+00 0.00000000e+00] [ 7.25575782e-06 1.61935533e+01 0.00000000e+00] [ 1.45676363e-05 -8.01321578e-07 1.61935520e+01]] Unrelaxed Cell: [[16.19905415 0. 0. ] [ 0. 16.19905415 0. ] [ 0. 0. 16.19905415]] Supercell Size: 5 Unrelaxed Cell: [[20.24881769 0. 0. ] [ 0. 20.24881769 0. ] [ 0. 0. 20.24881769]] Unrelaxed Cell Vector: [20.248817689699997, 0.0, 20.248817689699997, 0.0, 0.0, 20.248817689699997] Unrelaxed Cell Energy: -1659.15861102 Energy of Unrelaxed Cell With Vacancy: -1659.15861102 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 20:51:29 -1655.104893 0.0754 FIRE: 1 20:51:29 -1655.105623 0.0732 FIRE: 2 20:51:29 -1655.107009 0.0690 FIRE: 3 20:51:29 -1655.108910 0.0628 FIRE: 4 20:51:29 -1655.111136 0.0548 FIRE: 5 20:51:29 -1655.113472 0.0453 FIRE: 6 20:51:29 -1655.115704 0.0347 FIRE: 7 20:51:29 -1655.117644 0.0234 FIRE: 8 20:51:29 -1655.119291 0.0142 FIRE: 9 20:51:29 -1655.120422 0.0126 FIRE: 10 20:51:29 -1655.120926 0.0137 FIRE: 11 20:51:29 -1655.120887 0.0221 FIRE: 12 20:51:29 -1655.120935 0.0217 FIRE: 13 20:51:29 -1655.121028 0.0208 FIRE: 14 20:51:29 -1655.121159 0.0195 FIRE: 15 20:51:29 -1655.121319 0.0177 FIRE: 16 20:51:29 -1655.121498 0.0157 FIRE: 17 20:51:29 -1655.121683 0.0133 FIRE: 18 20:51:29 -1655.121863 0.0106 FIRE: 19 20:51:29 -1655.122043 0.0075 FIRE: 20 20:51:29 -1655.122206 0.0040 FIRE: 21 20:51:29 -1655.122331 0.0028 FIRE: 22 20:51:29 -1655.122402 0.0037 FIRE: 23 20:51:29 -1655.122420 0.0069 FIRE: 24 20:51:29 -1655.122423 0.0069 FIRE: 25 20:51:29 -1655.122429 0.0067 FIRE: 26 20:51:29 -1655.122438 0.0064 FIRE: 27 20:51:29 -1655.122449 0.0061 FIRE: 28 20:51:29 -1655.122462 0.0057 FIRE: 29 20:51:29 -1655.122477 0.0052 FIRE: 30 20:51:29 -1655.122492 0.0046 FIRE: 31 20:51:29 -1655.122509 0.0040 FIRE: 32 20:51:29 -1655.122527 0.0032 FIRE: 33 20:51:29 -1655.122546 0.0023 FIRE: 34 20:51:29 -1655.122563 0.0013 FIRE: 35 20:51:29 -1655.122579 0.0011 FIRE: 36 20:51:29 -1655.122593 0.0014 FIRE: 37 20:51:29 -1655.122604 0.0016 FIRE: 38 20:51:29 -1655.122616 0.0021 FIRE: 39 20:51:29 -1655.122628 0.0023 FIRE: 40 20:51:29 -1655.122640 0.0020 FIRE: 41 20:51:29 -1655.122650 0.0013 FIRE: 42 20:51:29 -1655.122653 0.0006 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.717100 Iterations: 245 Function evaluations: 493 Current VFE: 0.717100095625 Energy of Supercell: -1659.15861102 Unrelaxed Cell Volume: 8302.31124657 Current Relaxed Cell Volume: 8297.98597988 Current Relaxation Volume: 4.32526669062 Current Cell: [[2.02453002e+01 0.00000000e+00 0.00000000e+00] [9.87677726e-06 2.02453021e+01 0.00000000e+00] [5.06289694e-05 4.84886162e-05 2.02452998e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 20:51:41 -1655.123194 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.717100 Iterations: 243 Function evaluations: 471 Step Time Energy fmax FIRE: 0 20:51:51 -1655.123194 0.0006 FIRE: 1 20:51:51 -1655.123194 0.0006 FIRE: 2 20:51:51 -1655.123195 0.0005 FIRE: 3 20:51:51 -1655.123195 0.0004 FIRE: 4 20:51:51 -1655.123196 0.0004 FIRE: 5 20:51:51 -1655.123197 0.0003 FIRE: 6 20:51:51 -1655.123197 0.0002 FIRE: 7 20:51:51 -1655.123197 0.0002 FIRE: 8 20:51:51 -1655.123198 0.0002 FIRE: 9 20:51:51 -1655.123198 0.0002 FIRE: 10 20:51:51 -1655.123198 0.0002 FIRE: 11 20:51:51 -1655.123198 0.0002 FIRE: 12 20:51:51 -1655.123198 0.0002 FIRE: 13 20:51:51 -1655.123198 0.0002 FIRE: 14 20:51:51 -1655.123198 0.0002 FIRE: 15 20:51:51 -1655.123198 0.0001 FIRE: 16 20:51:51 -1655.123198 0.0001 FIRE: 17 20:51:51 -1655.123198 0.0001 FIRE: 18 20:51:51 -1655.123198 0.0001 FIRE: 19 20:51:51 -1655.123198 0.0001 Optimization terminated successfully. Current function value: 0.717096 Iterations: 247 Function evaluations: 519 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.717095655993 Vacancy Formation Energy (unrelaxed): 0.735400755103 Unrelaxed Cell Volume: 8302.31124657 Relaxed Cell Volume: 8297.98597988 Relaxation Volume: 4.32526669062 Relaxed Cell Vector: [20.245300963315522, 1.7728962248693158e-05, 20.245300932507043, 1.8193988370405447e-06, 3.15500341719166e-06, 20.245299492339374] Unrelaxed Cell Vector: [20.248817689699997, 0.0, 20.248817689699997, 0.0, 0.0, 20.248817689699997] Relaxed Cell: [[2.02453010e+01 0.00000000e+00 0.00000000e+00] [1.77289622e-05 2.02453009e+01 0.00000000e+00] [1.81939884e-06 3.15500342e-06 2.02452995e+01]] Unrelaxed Cell: [[20.24881769 0. 0. ] [ 0. 20.24881769 0. ] [ 0. 0. 20.24881769]] Supercell Size: 6 Unrelaxed Cell: [[24.29858123 0. 0. ] [ 0. 24.29858123 0. ] [ 0. 0. 24.29858123]] Unrelaxed Cell Vector: [24.29858122764, 0.0, 24.29858122764, 0.0, 0.0, 24.29858122764] Unrelaxed Cell Energy: -2867.02607984 Energy of Unrelaxed Cell With Vacancy: -2867.02607984 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 20:52:01 -2862.972362 0.0754 FIRE: 1 20:52:01 -2862.973092 0.0732 FIRE: 2 20:52:01 -2862.974478 0.0690 FIRE: 3 20:52:01 -2862.976379 0.0628 FIRE: 4 20:52:01 -2862.978605 0.0548 FIRE: 5 20:52:01 -2862.980941 0.0453 FIRE: 6 20:52:01 -2862.983173 0.0347 FIRE: 7 20:52:01 -2862.985113 0.0234 FIRE: 8 20:52:01 -2862.986760 0.0142 FIRE: 9 20:52:01 -2862.987891 0.0126 FIRE: 10 20:52:01 -2862.988396 0.0137 FIRE: 11 20:52:01 -2862.988358 0.0221 FIRE: 12 20:52:01 -2862.988406 0.0217 FIRE: 13 20:52:02 -2862.988499 0.0208 FIRE: 14 20:52:02 -2862.988631 0.0195 FIRE: 15 20:52:02 -2862.988792 0.0177 FIRE: 16 20:52:02 -2862.988972 0.0157 FIRE: 17 20:52:02 -2862.989158 0.0133 FIRE: 18 20:52:02 -2862.989340 0.0106 FIRE: 19 20:52:02 -2862.989523 0.0075 FIRE: 20 20:52:02 -2862.989689 0.0040 FIRE: 21 20:52:02 -2862.989820 0.0028 FIRE: 22 20:52:02 -2862.989900 0.0037 FIRE: 23 20:52:02 -2862.989932 0.0069 FIRE: 24 20:52:02 -2862.989936 0.0069 FIRE: 25 20:52:02 -2862.989943 0.0067 FIRE: 26 20:52:02 -2862.989953 0.0064 FIRE: 27 20:52:02 -2862.989965 0.0061 FIRE: 28 20:52:02 -2862.989980 0.0057 FIRE: 29 20:52:02 -2862.989997 0.0052 FIRE: 30 20:52:02 -2862.990014 0.0046 FIRE: 31 20:52:02 -2862.990034 0.0040 FIRE: 32 20:52:02 -2862.990057 0.0032 FIRE: 33 20:52:02 -2862.990080 0.0023 FIRE: 34 20:52:02 -2862.990104 0.0013 FIRE: 35 20:52:02 -2862.990127 0.0012 FIRE: 36 20:52:02 -2862.990150 0.0014 FIRE: 37 20:52:02 -2862.990174 0.0016 FIRE: 38 20:52:02 -2862.990199 0.0021 FIRE: 39 20:52:02 -2862.990227 0.0022 FIRE: 40 20:52:02 -2862.990257 0.0019 FIRE: 41 20:52:02 -2862.990284 0.0012 FIRE: 42 20:52:02 -2862.990303 0.0004 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.717147 Iterations: 223 Function evaluations: 463 Current VFE: 0.717146674309 Energy of Supercell: -2867.02607984 Unrelaxed Cell Volume: 14346.3938341 Current Relaxed Cell Volume: 14342.0742246 Current Relaxation Volume: 4.31960946837 Current Cell: [[2.42961392e+01 0.00000000e+00 0.00000000e+00] [3.89786248e-05 2.42961433e+01 0.00000000e+00] [3.58473228e-05 4.93025340e-05 2.42961442e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 20:52:16 -2862.990616 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.717147 Iterations: 208 Function evaluations: 426 Step Time Energy fmax FIRE: 0 20:52:31 -2862.990616 0.0005 FIRE: 1 20:52:31 -2862.990616 0.0004 FIRE: 2 20:52:31 -2862.990617 0.0004 FIRE: 3 20:52:31 -2862.990617 0.0003 FIRE: 4 20:52:31 -2862.990618 0.0003 FIRE: 5 20:52:31 -2862.990619 0.0002 FIRE: 6 20:52:31 -2862.990620 0.0002 FIRE: 7 20:52:31 -2862.990620 0.0002 FIRE: 8 20:52:31 -2862.990621 0.0002 FIRE: 9 20:52:31 -2862.990621 0.0003 FIRE: 10 20:52:31 -2862.990622 0.0003 FIRE: 11 20:52:31 -2862.990622 0.0003 FIRE: 12 20:52:31 -2862.990623 0.0002 FIRE: 13 20:52:31 -2862.990624 0.0002 FIRE: 14 20:52:31 -2862.990624 0.0002 FIRE: 15 20:52:31 -2862.990624 0.0002 FIRE: 16 20:52:31 -2862.990624 0.0002 FIRE: 17 20:52:31 -2862.990624 0.0002 FIRE: 18 20:52:31 -2862.990624 0.0002 FIRE: 19 20:52:31 -2862.990624 0.0001 Optimization terminated successfully. Current function value: 0.717138 Iterations: 282 Function evaluations: 584 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.717138245193 Vacancy Formation Energy (unrelaxed): 0.735400755101 Unrelaxed Cell Volume: 14346.3938341 Relaxed Cell Volume: 14342.0742246 Relaxation Volume: 4.31960946837 Relaxed Cell Vector: [24.29614022991504, 1.9473284602914398e-06, 24.296141635561693, 1.6047097662663242e-06, 1.170919429824084e-06, 24.296138478500723] Unrelaxed Cell Vector: [24.29858122764, 0.0, 24.29858122764, 0.0, 0.0, 24.29858122764] Relaxed Cell: [[2.42961402e+01 0.00000000e+00 0.00000000e+00] [1.94732846e-06 2.42961416e+01 0.00000000e+00] [1.60470977e-06 1.17091943e-06 2.42961385e+01]] Unrelaxed Cell: [[24.29858123 0. 0. ] [ 0. 24.29858123 0. ] [ 0. 0. 24.29858123]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7354007551012955, 0.7354007551032282, 0.7354007551007271] Formation Energy By Size: [0.7170041016050845, 0.7170956559925799, 0.7171382451929276] Relaxation Volume By Size: [4.313670180044937, 4.325266690622811, 4.319609468366252] [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: [0.73540076 0.73540076] Fitting Results: (array([ 7.35400755e-01, -2.53479847e-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: [0.7170041 0.71709566] Fitting Results: (array([ 0.71719171, -0.01200713]), 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: [4.31367018 4.32526669] Fitting Results: (array([ 4.33743352, -1.52085385]), 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: [0.73540076 0.73540076] Fitting Results: (array([7.35400755e-01, 7.42055027e-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: [0.71709566 0.71713825] Fitting Results: (array([ 0.71719675, -0.01263636]), 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: [4.32526669 4.31960947] Fitting Results: (array([4.31183856, 1.67851649]), 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: [0.73540076 0.73540076 0.73540076] Fitting Results: (array([ 7.35400755e-01, -2.75231045e-13]), array([3.43774778e-24]), 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: [0.7170041 0.71709566 0.71713825] Fitting Results: (array([ 0.71719393, -0.01216714]), array([1.37335183e-12]), 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: [4.31367018 4.32526669 4.31960947] Fitting Results: (array([ 4.32617657, -0.70726057]), array([3.55059521e-05]), 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: [0.73540076 0.73540076 0.73540076] Fitting Results: (array([ 7.35400755e-01, 5.05972671e-09, -1.75665491e-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: [0.7170041 0.71709566 0.71713825] Fitting Results: (array([ 0.71720081, -0.01536534, 0.011103 ]), 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: [4.31367018 4.32526669 4.31960947] Fitting Results: (array([ 4.29115918, 15.55437635, -56.45469062]), 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: [0.73540076 0.73540076 0.73540076] Fitting Results: (array([ 7.35400755e-01, 2.67042117e-09, -3.39562482e-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: [0.7170041 0.71709566 0.71713825] Fitting Results: (array([ 0.71719963, -0.01385517, 0.02146217]), 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: [4.31367018 4.32526669 4.31960947] Fitting Results: (array([ 4.29718166, 7.87571937, -109.12726627]), 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: [0.73540076 0.73540076 0.73540076] Fitting Results: (array([ 7.35400755e-01, 1.88557591e-09, -9.05401219e-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: [0.7170041 0.71709566 0.71713825] Fitting Results: (array([ 0.71719887, -0.0133591 , 0.05722621]), 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: [4.31367018 4.32526669 4.31960947] Fitting Results: (array([ 4.30106173, 5.3534143 , -290.97431303]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([0.7354007551052558, 0.7354007550972915]) list([0.735400755101753]) list([0.7354007550908573]) list([0.7354007550927313]) list([0.7354007550939381])] Formation Energy Fits By Size: [list([0.7171917130548695, 0.7171967468417568]) list([0.71719392696979]) list([0.717200813874871]) list([0.7171996294284875]) list([0.7171988663309723])] Relaxation Volume Fits By Size: [list([4.337433521393037, 4.311838558673178]) list([4.326176574860462]) list([4.291159184820045]) list([4.297181660883524]) list([4.301061732264812])] [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" 0.7354007550972915 "source-unit" "eV" "source-std-uncert-value" 8.429115951005498e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.04976353794 "source-unit" "angstrom" } "host-b" { "source-value" 4.04976353794 "source-unit" "angstrom" } "host-c" { "source-value" 4.04976353794 "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" 3.3183172220465247 "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" 4.04976353794 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.04976353794 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.04976353794 "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" 0.7171967468417568 "source-unit" "eV" "source-std-uncert-value" 9.358993218677226e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.04976353794 "source-unit" "angstrom" } "host-b" { "source-value" 4.04976353794 "source-unit" "angstrom" } "host-c" { "source-value" 4.04976353794 "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" 3.3183172220465247 "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" 4.04976353794 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.04976353794 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.04976353794 "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" 4.311838558673178 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0210273568500161 } "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" 4.04976353794 "source-unit" "angstrom" } "host-b" { "source-value" 4.04976353794 "source-unit" "angstrom" } "host-c" { "source-value" 4.04976353794 "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" ] } } ]