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: Pt fcc Tersoff_LAMMPS_Albe_Nordlund_Averback_PtC__MO_500121566391_001 [3.91738608479] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.66954434 0. 0. ] [ 0. 15.66954434 0. ] [ 0. 0. 15.66954434]] Unrelaxed Cell Vector: [15.66954433916, 0.0, 15.66954433916, 0.0, 0.0, 15.66954433916] Unrelaxed Cell Energy: -1477.06462947 Energy of Unrelaxed Cell With Vacancy: -1477.06462947 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:21:54 -1469.880476 0.6169 FIRE: 1 19:21:54 -1469.928595 0.5264 FIRE: 2 19:21:54 -1469.996564 0.3598 FIRE: 3 19:21:54 -1470.046981 0.1435 FIRE: 4 19:21:54 -1470.058977 0.1354 FIRE: 5 19:21:54 -1470.060453 0.1298 FIRE: 6 19:21:54 -1470.063135 0.1189 FIRE: 7 19:21:54 -1470.066540 0.1034 FIRE: 8 19:21:54 -1470.070082 0.0840 FIRE: 9 19:21:54 -1470.073205 0.0619 FIRE: 10 19:21:54 -1470.075520 0.0388 FIRE: 11 19:21:54 -1470.076932 0.0396 FIRE: 12 19:21:54 -1470.077713 0.0570 FIRE: 13 19:21:54 -1470.078168 0.0675 FIRE: 14 19:21:54 -1470.078690 0.0685 FIRE: 15 19:21:54 -1470.079467 0.0578 FIRE: 16 19:21:54 -1470.080272 0.0349 FIRE: 17 19:21:54 -1470.080531 0.0174 FIRE: 18 19:21:54 -1470.080608 0.0169 FIRE: 19 19:21:54 -1470.080752 0.0160 FIRE: 20 19:21:54 -1470.080946 0.0157 FIRE: 21 19:21:54 -1470.081167 0.0152 FIRE: 22 19:21:54 -1470.081390 0.0145 FIRE: 23 19:21:54 -1470.081591 0.0136 FIRE: 24 19:21:54 -1470.081755 0.0122 FIRE: 25 19:21:54 -1470.081883 0.0102 FIRE: 26 19:21:54 -1470.081959 0.0081 FIRE: 27 19:21:54 -1470.081983 0.0088 FIRE: 28 19:21:54 -1470.081986 0.0087 FIRE: 29 19:21:54 -1470.081993 0.0085 FIRE: 30 19:21:54 -1470.082001 0.0082 FIRE: 31 19:21:54 -1470.082012 0.0079 FIRE: 32 19:21:54 -1470.082024 0.0074 FIRE: 33 19:21:54 -1470.082036 0.0069 FIRE: 34 19:21:54 -1470.082048 0.0062 FIRE: 35 19:21:54 -1470.082060 0.0055 FIRE: 36 19:21:54 -1470.082072 0.0045 FIRE: 37 19:21:54 -1470.082081 0.0033 FIRE: 38 19:21:54 -1470.082087 0.0020 FIRE: 39 19:21:54 -1470.082090 0.0022 FIRE: 40 19:21:54 -1470.082092 0.0025 FIRE: 41 19:21:54 -1470.082092 0.0025 FIRE: 42 19:21:54 -1470.082093 0.0024 FIRE: 43 19:21:54 -1470.082094 0.0023 FIRE: 44 19:21:54 -1470.082095 0.0022 FIRE: 45 19:21:54 -1470.082096 0.0020 FIRE: 46 19:21:54 -1470.082098 0.0019 FIRE: 47 19:21:54 -1470.082099 0.0016 FIRE: 48 19:21:54 -1470.082101 0.0014 FIRE: 49 19:21:54 -1470.082103 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.207267 Iterations: 421 Function evaluations: 741 Current VFE: 1.20726741391 Energy of Supercell: -1477.06462947 Unrelaxed Cell Volume: 3847.41561171 Current Relaxed Cell Volume: 3842.51757662 Current Relaxation Volume: 4.89803508406 Current Cell: [[ 1.56628922e+01 0.00000000e+00 0.00000000e+00] [-2.28849059e-05 1.56628918e+01 0.00000000e+00] [-4.47923548e-06 8.56680319e-06 1.56628921e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:22:00 -1470.087578 0.0032 FIRE: 1 19:22:00 -1470.087580 0.0027 FIRE: 2 19:22:00 -1470.087583 0.0017 FIRE: 3 19:22:00 -1470.087585 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.207261 Iterations: 191 Function evaluations: 394 Current VFE: 1.20726077262 Energy of Supercell: -1477.06462947 Unrelaxed Cell Volume: 3847.41561171 Current Relaxed Cell Volume: 3842.51495475 Current Relaxation Volume: 4.90065695699 Current Cell: [[ 1.56628888e+01 0.00000000e+00 0.00000000e+00] [-2.81294149e-06 1.56628877e+01 0.00000000e+00] [-5.73393954e-06 1.23744056e-05 1.56628888e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 19:22:03 -1470.087585 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.207261 Iterations: 175 Function evaluations: 379 Step Time Energy fmax FIRE: 0 19:22:07 -1470.087585 0.0008 FIRE: 1 19:22:07 -1470.087585 0.0007 FIRE: 2 19:22:07 -1470.087586 0.0006 FIRE: 3 19:22:07 -1470.087586 0.0005 FIRE: 4 19:22:07 -1470.087587 0.0004 FIRE: 5 19:22:07 -1470.087587 0.0002 FIRE: 6 19:22:07 -1470.087587 0.0003 FIRE: 7 19:22:07 -1470.087587 0.0003 FIRE: 8 19:22:07 -1470.087587 0.0003 FIRE: 9 19:22:07 -1470.087587 0.0003 FIRE: 10 19:22:07 -1470.087587 0.0002 FIRE: 11 19:22:07 -1470.087587 0.0002 FIRE: 12 19:22:07 -1470.087587 0.0002 FIRE: 13 19:22:07 -1470.087587 0.0001 FIRE: 14 19:22:07 -1470.087587 0.0001 FIRE: 15 19:22:07 -1470.087587 0.0001 FIRE: 16 19:22:07 -1470.087587 0.0000 FIRE: 17 19:22:07 -1470.087587 0.0001 FIRE: 18 19:22:07 -1470.087587 0.0001 FIRE: 19 19:22:07 -1470.087587 0.0001 Optimization terminated successfully. Current function value: 1.207259 Iterations: 216 Function evaluations: 492 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.20725859287 Vacancy Formation Energy (unrelaxed): 1.41436945667 Unrelaxed Cell Volume: 3847.41561171 Relaxed Cell Volume: 3842.51495475 Relaxation Volume: 4.90065695699 Relaxed Cell Vector: [15.662887489991236, -3.401201130760568e-06, 15.662887079077342, -6.964138649604916e-06, 6.316139588827346e-07, 15.662886980592912] Unrelaxed Cell Vector: [15.66954433916, 0.0, 15.66954433916, 0.0, 0.0, 15.66954433916] Relaxed Cell: [[ 1.56628875e+01 0.00000000e+00 0.00000000e+00] [-3.40120113e-06 1.56628871e+01 0.00000000e+00] [-6.96413865e-06 6.31613959e-07 1.56628870e+01]] Unrelaxed Cell: [[15.66954434 0. 0. ] [ 0. 15.66954434 0. ] [ 0. 0. 15.66954434]] Supercell Size: 5 Unrelaxed Cell: [[19.58693042 0. 0. ] [ 0. 19.58693042 0. ] [ 0. 0. 19.58693042]] Unrelaxed Cell Vector: [19.58693042395, 0.0, 19.58693042395, 0.0, 0.0, 19.58693042395] Unrelaxed Cell Energy: -2884.89185443 Energy of Unrelaxed Cell With Vacancy: -2884.89185443 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:22:11 -2877.707701 0.6169 FIRE: 1 19:22:11 -2877.755820 0.5264 FIRE: 2 19:22:11 -2877.823790 0.3598 FIRE: 3 19:22:11 -2877.874211 0.1435 FIRE: 4 19:22:11 -2877.886222 0.1353 FIRE: 5 19:22:11 -2877.887702 0.1298 FIRE: 6 19:22:11 -2877.890392 0.1189 FIRE: 7 19:22:11 -2877.893811 0.1034 FIRE: 8 19:22:11 -2877.897376 0.0840 FIRE: 9 19:22:11 -2877.900531 0.0620 FIRE: 10 19:22:11 -2877.902894 0.0390 FIRE: 11 19:22:11 -2877.904372 0.0396 FIRE: 12 19:22:11 -2877.905248 0.0571 FIRE: 13 19:22:11 -2877.905838 0.0678 FIRE: 14 19:22:11 -2877.906552 0.0689 FIRE: 15 19:22:11 -2877.907601 0.0585 FIRE: 16 19:22:11 -2877.908760 0.0357 FIRE: 17 19:22:11 -2877.909406 0.0145 FIRE: 18 19:22:11 -2877.909480 0.0144 FIRE: 19 19:22:11 -2877.909620 0.0142 FIRE: 20 19:22:11 -2877.909809 0.0138 FIRE: 21 19:22:11 -2877.910024 0.0133 FIRE: 22 19:22:11 -2877.910243 0.0125 FIRE: 23 19:22:11 -2877.910445 0.0114 FIRE: 24 19:22:11 -2877.910616 0.0100 FIRE: 25 19:22:11 -2877.910759 0.0080 FIRE: 26 19:22:11 -2877.910864 0.0070 FIRE: 27 19:22:11 -2877.910930 0.0077 FIRE: 28 19:22:11 -2877.910958 0.0075 FIRE: 29 19:22:11 -2877.910963 0.0074 FIRE: 30 19:22:11 -2877.910971 0.0071 FIRE: 31 19:22:11 -2877.910983 0.0067 FIRE: 32 19:22:11 -2877.910997 0.0062 FIRE: 33 19:22:11 -2877.911012 0.0055 FIRE: 34 19:22:11 -2877.911028 0.0048 FIRE: 35 19:22:11 -2877.911042 0.0039 FIRE: 36 19:22:11 -2877.911056 0.0029 FIRE: 37 19:22:11 -2877.911067 0.0017 FIRE: 38 19:22:11 -2877.911075 0.0013 FIRE: 39 19:22:11 -2877.911076 0.0015 FIRE: 40 19:22:11 -2877.911077 0.0015 FIRE: 41 19:22:11 -2877.911077 0.0015 FIRE: 42 19:22:11 -2877.911077 0.0015 FIRE: 43 19:22:11 -2877.911078 0.0014 FIRE: 44 19:22:11 -2877.911079 0.0013 FIRE: 45 19:22:11 -2877.911079 0.0013 FIRE: 46 19:22:11 -2877.911080 0.0012 FIRE: 47 19:22:11 -2877.911081 0.0011 FIRE: 48 19:22:11 -2877.911082 0.0010 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.208189 Iterations: 351 Function evaluations: 651 Current VFE: 1.20818891471 Energy of Supercell: -2884.89185443 Unrelaxed Cell Volume: 7514.48361661 Current Relaxed Cell Volume: 7509.59494064 Current Relaxation Volume: 4.88867597308 Current Cell: [[ 1.95826820e+01 0.00000000e+00 0.00000000e+00] [ 2.55622837e-06 1.95826817e+01 0.00000000e+00] [ 4.33051272e-06 -7.61784151e-08 1.95826822e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:22:21 -2877.913882 0.0024 FIRE: 1 19:22:21 -2877.913883 0.0020 FIRE: 2 19:22:21 -2877.913886 0.0015 FIRE: 3 19:22:21 -2877.913889 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.208182 Iterations: 126 Function evaluations: 302 Current VFE: 1.20818170293 Energy of Supercell: -2884.89185443 Unrelaxed Cell Volume: 7514.48361661 Current Relaxed Cell Volume: 7509.59288331 Current Relaxation Volume: 4.89073330815 Current Cell: [[ 1.95826802e+01 0.00000000e+00 0.00000000e+00] [ 2.64272652e-06 1.95826801e+01 0.00000000e+00] [ 4.22111663e-06 -7.75022870e-08 1.95826802e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 19:22:25 -2877.913889 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.208182 Iterations: 106 Function evaluations: 264 Step Time Energy fmax FIRE: 0 19:22:28 -2877.913889 0.0007 FIRE: 1 19:22:28 -2877.913890 0.0007 FIRE: 2 19:22:28 -2877.913891 0.0006 FIRE: 3 19:22:28 -2877.913892 0.0006 FIRE: 4 19:22:28 -2877.913894 0.0005 FIRE: 5 19:22:28 -2877.913896 0.0004 FIRE: 6 19:22:28 -2877.913897 0.0003 FIRE: 7 19:22:28 -2877.913898 0.0002 FIRE: 8 19:22:28 -2877.913899 0.0001 FIRE: 9 19:22:28 -2877.913898 0.0001 FIRE: 10 19:22:28 -2877.913898 0.0001 FIRE: 11 19:22:28 -2877.913898 0.0001 FIRE: 12 19:22:28 -2877.913898 0.0001 FIRE: 13 19:22:28 -2877.913898 0.0001 FIRE: 14 19:22:28 -2877.913898 0.0001 FIRE: 15 19:22:28 -2877.913898 0.0001 FIRE: 16 19:22:28 -2877.913898 0.0001 FIRE: 17 19:22:28 -2877.913899 0.0001 FIRE: 18 19:22:28 -2877.913899 0.0000 FIRE: 19 19:22:28 -2877.913899 0.0000 Optimization terminated successfully. Current function value: 1.208172 Iterations: 186 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.20817212453 Vacancy Formation Energy (unrelaxed): 1.41436945667 Unrelaxed Cell Volume: 7514.48361661 Relaxed Cell Volume: 7509.59288331 Relaxation Volume: 4.89073330815 Relaxed Cell Vector: [19.58267703019142, 2.6649644781397884e-06, 19.582677289029842, 4.180032406120968e-06, -7.921402737813686e-08, 19.582678070891777] Unrelaxed Cell Vector: [19.58693042395, 0.0, 19.58693042395, 0.0, 0.0, 19.58693042395] Relaxed Cell: [[ 1.95826770e+01 0.00000000e+00 0.00000000e+00] [ 2.66496448e-06 1.95826773e+01 0.00000000e+00] [ 4.18003241e-06 -7.92140274e-08 1.95826781e+01]] Unrelaxed Cell: [[19.58693042 0. 0. ] [ 0. 19.58693042 0. ] [ 0. 0. 19.58693042]] Supercell Size: 6 Unrelaxed Cell: [[23.50431651 0. 0. ] [ 0. 23.50431651 0. ] [ 0. 0. 23.50431651]] Unrelaxed Cell Vector: [23.50431650874, 0.0, 23.50431650874, 0.0, 0.0, 23.50431650874] Unrelaxed Cell Energy: -4985.09312445 Energy of Unrelaxed Cell With Vacancy: -4985.09312445 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:22:34 -4977.908971 0.6169 FIRE: 1 19:22:34 -4977.957090 0.5264 FIRE: 2 19:22:34 -4978.025060 0.3598 FIRE: 3 19:22:34 -4978.075481 0.1435 FIRE: 4 19:22:34 -4978.087493 0.1353 FIRE: 5 19:22:34 -4978.088973 0.1298 FIRE: 6 19:22:34 -4978.091663 0.1189 FIRE: 7 19:22:34 -4978.095082 0.1034 FIRE: 8 19:22:34 -4978.098647 0.0840 FIRE: 9 19:22:34 -4978.101804 0.0620 FIRE: 10 19:22:34 -4978.104169 0.0390 FIRE: 11 19:22:34 -4978.105651 0.0396 FIRE: 12 19:22:34 -4978.106535 0.0571 FIRE: 13 19:22:34 -4978.107141 0.0678 FIRE: 14 19:22:34 -4978.107884 0.0690 FIRE: 15 19:22:35 -4978.108986 0.0586 FIRE: 16 19:22:35 -4978.110239 0.0359 FIRE: 17 19:22:35 -4978.111033 0.0145 FIRE: 18 19:22:35 -4978.110873 0.0327 FIRE: 19 19:22:35 -4978.110987 0.0314 FIRE: 20 19:22:35 -4978.111197 0.0290 FIRE: 21 19:22:35 -4978.111469 0.0255 FIRE: 22 19:22:35 -4978.111764 0.0211 FIRE: 23 19:22:35 -4978.112043 0.0162 FIRE: 24 19:22:35 -4978.112279 0.0125 FIRE: 25 19:22:35 -4978.112464 0.0137 FIRE: 26 19:22:35 -4978.112619 0.0138 FIRE: 27 19:22:35 -4978.112750 0.0123 FIRE: 28 19:22:35 -4978.112865 0.0088 FIRE: 29 19:22:35 -4978.112949 0.0070 FIRE: 30 19:22:35 -4978.112969 0.0063 FIRE: 31 19:22:35 -4978.112973 0.0062 FIRE: 32 19:22:35 -4978.112982 0.0060 FIRE: 33 19:22:35 -4978.112994 0.0056 FIRE: 34 19:22:35 -4978.113009 0.0052 FIRE: 35 19:22:35 -4978.113025 0.0047 FIRE: 36 19:22:35 -4978.113041 0.0041 FIRE: 37 19:22:35 -4978.113057 0.0034 FIRE: 38 19:22:35 -4978.113073 0.0027 FIRE: 39 19:22:35 -4978.113088 0.0024 FIRE: 40 19:22:35 -4978.113100 0.0020 FIRE: 41 19:22:35 -4978.113108 0.0015 FIRE: 42 19:22:35 -4978.113113 0.0015 FIRE: 43 19:22:35 -4978.113114 0.0014 FIRE: 44 19:22:35 -4978.113114 0.0014 FIRE: 45 19:22:35 -4978.113115 0.0014 FIRE: 46 19:22:35 -4978.113116 0.0013 FIRE: 47 19:22:35 -4978.113117 0.0012 FIRE: 48 19:22:35 -4978.113119 0.0011 FIRE: 49 19:22:35 -4978.113120 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.208597 Iterations: 358 Function evaluations: 654 Current VFE: 1.20859675402 Energy of Supercell: -4985.09312445 Unrelaxed Cell Volume: 12985.0276895 Current Relaxed Cell Volume: 12980.1388876 Current Relaxation Volume: 4.88880193988 Current Cell: [[2.35013667e+01 0.00000000e+00 0.00000000e+00] [4.32213119e-05 2.35013661e+01 0.00000000e+00] [3.43535474e-05 2.86130002e-05 2.35013663e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:22:49 -4978.114744 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.208597 Iterations: 240 Function evaluations: 460 Step Time Energy fmax FIRE: 0 19:22:58 -4978.114744 0.0009 FIRE: 1 19:22:58 -4978.114745 0.0008 FIRE: 2 19:22:58 -4978.114747 0.0007 FIRE: 3 19:22:58 -4978.114750 0.0005 FIRE: 4 19:22:58 -4978.114752 0.0004 FIRE: 5 19:22:58 -4978.114753 0.0004 FIRE: 6 19:22:58 -4978.114755 0.0005 FIRE: 7 19:22:58 -4978.114756 0.0005 FIRE: 8 19:22:58 -4978.114758 0.0004 FIRE: 9 19:22:58 -4978.114759 0.0003 FIRE: 10 19:22:58 -4978.114759 0.0004 FIRE: 11 19:22:59 -4978.114759 0.0003 FIRE: 12 19:22:59 -4978.114759 0.0003 FIRE: 13 19:22:59 -4978.114759 0.0002 FIRE: 14 19:22:59 -4978.114759 0.0002 FIRE: 15 19:22:59 -4978.114759 0.0001 FIRE: 16 19:22:59 -4978.114759 0.0000 FIRE: 17 19:22:59 -4978.114759 0.0001 FIRE: 18 19:22:59 -4978.114759 0.0001 FIRE: 19 19:22:59 -4978.114759 0.0001 Optimization terminated successfully. Current function value: 1.208582 Iterations: 333 Function evaluations: 666 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.20858156083 Vacancy Formation Energy (unrelaxed): 1.41436945666 Unrelaxed Cell Volume: 12985.0276895 Relaxed Cell Volume: 12980.1388876 Relaxation Volume: 4.88880193988 Relaxed Cell Vector: [23.501364830428514, -7.448171821046069e-08, 23.501364739003932, -1.1665419299783422e-06, -3.266702873528042e-08, 23.5013654257056] Unrelaxed Cell Vector: [23.50431650874, 0.0, 23.50431650874, 0.0, 0.0, 23.50431650874] Relaxed Cell: [[ 2.35013648e+01 0.00000000e+00 0.00000000e+00] [-7.44817182e-08 2.35013647e+01 0.00000000e+00] [-1.16654193e-06 -3.26670287e-08 2.35013654e+01]] Unrelaxed Cell: [[23.50431651 0. 0. ] [ 0. 23.50431651 0. ] [ 0. 0. 23.50431651]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.4143694566682825, 1.414369456671011, 1.4143694566591876] Formation Energy By Size: [1.207258592872904, 1.2081721245344852, 1.2085815608334087] Relaxation Volume By Size: [4.900656956987859, 4.890733308147901, 4.888801939883706] [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: [1.41436946 1.41436946] Fitting Results: (array([ 1.41436946e+00, -3.57795766e-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: [1.20725859 1.20817212] Fitting Results: (array([ 1.20913058, -0.11980743]), 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: [4.90065696 4.89073331] Fitting Results: (array([4.88032161, 1.30146214]), 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: [1.41436946 1.41436946] Fitting Results: (array([1.41436946e+00, 3.50804895e-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: [1.20817212 1.20858156] Fitting Results: (array([ 1.20914397, -0.1214811 ]), 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: [4.89073331 4.88880194] Fitting Results: (array([4.88614896, 0.57304333]), 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: [1.41436946 1.41436946 1.41436946] Fitting Results: (array([1.41436946e+00, 6.25256590e-10]), array([5.18404524e-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: [1.20725859 1.20817212 1.20858156] Fitting Results: (array([ 1.20913647, -0.12023304]), array([9.71652783e-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: [4.90065696 4.89073331 4.88880194] Fitting Results: (array([4.88288454, 1.11622674]), array([1.84049415e-06]), 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: [1.41436946 1.41436946 1.41436946] Fitting Results: (array([ 1.41436946e+00, 2.02746012e-08, -6.82156217e-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: [1.20725859 1.20817212 1.20858156] Fitting Results: (array([ 1.20915479, -0.1287399 , 0.02953283]), 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: [4.90065696 4.89073331 4.88880194] Fitting Results: (array([ 4.89085715, -2.58615247, 12.85335997]), 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: [1.41436946 1.41436946 1.41436946] Fitting Results: (array([ 1.41436946e+00, 1.09962870e-08, -1.31861219e-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: [1.20725859 1.20817212 1.20858156] Fitting Results: (array([ 1.20915164, -0.12472301, 0.05708713]), 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: [4.90065696 4.89073331 4.88880194] Fitting Results: (array([ 4.88948598, -0.83790904, 24.84562435]), 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: [1.41436946 1.41436946 1.41436946] Fitting Results: (array([ 1.41436946e+00, 7.94852237e-09, -3.51591576e-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: [1.20725859 1.20817212 1.20858156] Fitting Results: (array([ 1.20914961, -0.12340353, 0.15221576]), 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: [4.90065696 4.89073331 4.88880194] Fitting Results: (array([ 4.88860258, -0.26364152, 66.24777404]), 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([1.4143694566738725, 1.4143694566429466]) list([1.4143694566602714]) list([1.4143694566179599]) list([1.4143694566252367]) list([1.414369456629924])] Formation Energy Fits By Size: [list([1.2091305839827007, 1.2091439733319302]) list([1.2091364727659755]) list([1.2091547912167375]) list([1.209151640712628]) list([1.2091496109526574])] Relaxation Volume Fits By Size: [list([4.8803216110043355, 4.886148961498824]) list([4.8828845439400475]) list([4.890857151964569]) list([4.889485980642672]) list([4.888602582759658])] [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" 1.4143694566429466 "source-unit" "eV" "source-std-uncert-value" 1.5193189938165771e-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" 3.91738608479 "source-unit" "angstrom" } "host-b" { "source-value" 3.91738608479 "source-unit" "angstrom" } "host-c" { "source-value" 3.91738608479 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.769783708854286 "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" 3.91738608479 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.91738608479 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.91738608479 "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" [ "Pt" ] } } { "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" 1.2091439733319302 "source-unit" "eV" "source-std-uncert-value" 1.8650996010940583e-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" 3.91738608479 "source-unit" "angstrom" } "host-b" { "source-value" 3.91738608479 "source-unit" "angstrom" } "host-c" { "source-value" 3.91738608479 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.769783708854286 "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" 3.91738608479 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.91738608479 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.91738608479 "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" [ "Pt" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.886148961498824 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005237818756273519 } "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" 3.91738608479 "source-unit" "angstrom" } "host-b" { "source-value" 3.91738608479 "source-unit" "angstrom" } "host-c" { "source-value" 3.91738608479 "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" [ "Pt" ] } } ]