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: Cu fcc EAM_Dynamo_Zhou_Johnson_Cu__MO_127245782811_004 [3.6149590373] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45983615 0. 0. ] [ 0. 14.45983615 0. ] [ 0. 0. 14.45983615]] Unrelaxed Cell Vector: [14.4598361492, 0.0, 14.4598361492, 0.0, 0.0, 14.4598361492] Unrelaxed Cell Energy: -906.238633011 Energy of Unrelaxed Cell With Vacancy: -906.238633011 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:03:46 -901.301768 0.3549 FIRE: 1 14:03:46 -901.315524 0.3269 FIRE: 2 14:03:46 -901.341315 0.2727 FIRE: 3 14:03:46 -901.369656 0.1965 FIRE: 4 14:03:46 -901.392364 0.1048 FIRE: 5 14:03:46 -901.404153 0.0730 FIRE: 6 14:03:46 -901.405425 0.0767 FIRE: 7 14:03:46 -901.406004 0.0741 FIRE: 8 14:03:47 -901.406976 0.0689 FIRE: 9 14:03:47 -901.408420 0.0614 FIRE: 10 14:03:47 -901.410152 0.0520 FIRE: 11 14:03:47 -901.411992 0.0451 FIRE: 12 14:03:47 -901.413642 0.0373 FIRE: 13 14:03:47 -901.415053 0.0289 FIRE: 14 14:03:47 -901.416246 0.0195 FIRE: 15 14:03:47 -901.416988 0.0177 FIRE: 16 14:03:47 -901.417299 0.0321 FIRE: 17 14:03:47 -901.417361 0.0428 FIRE: 18 14:03:47 -901.417414 0.0422 FIRE: 19 14:03:47 -901.417516 0.0409 FIRE: 20 14:03:47 -901.417662 0.0391 FIRE: 21 14:03:47 -901.417843 0.0368 FIRE: 22 14:03:47 -901.418048 0.0339 FIRE: 23 14:03:47 -901.418315 0.0306 FIRE: 24 14:03:47 -901.418532 0.0269 FIRE: 25 14:03:47 -901.418759 0.0224 FIRE: 26 14:03:47 -901.418979 0.0171 FIRE: 27 14:03:47 -901.419170 0.0110 FIRE: 28 14:03:47 -901.419313 0.0078 FIRE: 29 14:03:47 -901.419452 0.0099 FIRE: 30 14:03:47 -901.419508 0.0115 FIRE: 31 14:03:47 -901.419589 0.0126 FIRE: 32 14:03:47 -901.419681 0.0150 FIRE: 33 14:03:47 -901.419818 0.0151 FIRE: 34 14:03:47 -901.419970 0.0124 FIRE: 35 14:03:47 -901.420060 0.0069 FIRE: 36 14:03:47 -901.420058 0.0058 FIRE: 37 14:03:47 -901.420063 0.0056 FIRE: 38 14:03:47 -901.420073 0.0053 FIRE: 39 14:03:47 -901.420085 0.0048 FIRE: 40 14:03:47 -901.420100 0.0042 FIRE: 41 14:03:47 -901.420113 0.0035 FIRE: 42 14:03:47 -901.420125 0.0027 FIRE: 43 14:03:47 -901.420134 0.0020 FIRE: 44 14:03:47 -901.420140 0.0023 FIRE: 45 14:03:47 -901.420144 0.0024 FIRE: 46 14:03:47 -901.420148 0.0022 FIRE: 47 14:03:47 -901.420153 0.0020 FIRE: 48 14:03:47 -901.420159 0.0018 FIRE: 49 14:03:47 -901.420164 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.276244 Iterations: 304 Function evaluations: 597 Current VFE: 1.27624399704 Energy of Supercell: -906.238633011 Unrelaxed Cell Volume: 3023.36175769 Current Relaxed Cell Volume: 3019.06366555 Current Relaxation Volume: 4.29809213514 Current Cell: [[ 1.44526592e+01 0.00000000e+00 0.00000000e+00] [-3.58447790e-05 1.44535706e+01 0.00000000e+00] [ 3.78185838e-06 1.23604227e-04 1.44527124e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:03:58 -901.422394 0.0016 FIRE: 1 14:03:58 -901.422391 0.0014 FIRE: 2 14:03:58 -901.422392 0.0011 FIRE: 3 14:03:58 -901.422389 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.276238 Iterations: 424 Function evaluations: 789 Current VFE: 1.27623792253 Energy of Supercell: -906.238633011 Unrelaxed Cell Volume: 3023.36175769 Current Relaxed Cell Volume: 3019.28242242 Current Relaxation Volume: 4.07933526423 Current Cell: [[ 1.44528027e+01 0.00000000e+00 0.00000000e+00] [-3.60696995e-05 1.44546635e+01 0.00000000e+00] [ 3.70919094e-06 1.23028773e-04 1.44525233e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:04:12 -901.422400 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.276238 Iterations: 93 Function evaluations: 281 Step Time Energy fmax FIRE: 0 14:04:18 -901.422400 0.0009 FIRE: 1 14:04:18 -901.422401 0.0008 FIRE: 2 14:04:18 -901.422401 0.0007 FIRE: 3 14:04:18 -901.422401 0.0005 FIRE: 4 14:04:18 -901.422402 0.0004 FIRE: 5 14:04:18 -901.422402 0.0002 FIRE: 6 14:04:18 -901.422402 0.0003 FIRE: 7 14:04:18 -901.422398 0.0003 FIRE: 8 14:04:18 -901.422396 0.0003 FIRE: 9 14:04:18 -901.422396 0.0003 FIRE: 10 14:04:18 -901.422396 0.0003 FIRE: 11 14:04:18 -901.422396 0.0003 FIRE: 12 14:04:18 -901.422398 0.0002 FIRE: 13 14:04:18 -901.422398 0.0002 FIRE: 14 14:04:18 -901.422398 0.0002 FIRE: 15 14:04:18 -901.422402 0.0001 FIRE: 16 14:04:18 -901.422402 0.0001 FIRE: 17 14:04:18 -901.422402 0.0000 FIRE: 18 14:04:18 -901.422402 0.0001 FIRE: 19 14:04:18 -901.422402 0.0001 Optimization terminated successfully. Current function value: 1.276227 Iterations: 304 Function evaluations: 621 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.27622720483 Vacancy Formation Energy (unrelaxed): 1.39687061641 Unrelaxed Cell Volume: 3023.36175769 Relaxed Cell Volume: 3019.28242242 Relaxation Volume: 4.07933526423 Relaxed Cell Vector: [14.452899035436975, -3.6134210856586474e-05, 14.454696501636766, 3.796151816218294e-06, 0.00012099352539210169, 14.452424256117682] Unrelaxed Cell Vector: [14.4598361492, 0.0, 14.4598361492, 0.0, 0.0, 14.4598361492] Relaxed Cell: [[ 1.44528990e+01 0.00000000e+00 0.00000000e+00] [-3.61342109e-05 1.44546965e+01 0.00000000e+00] [ 3.79615182e-06 1.20993525e-04 1.44524243e+01]] Unrelaxed Cell: [[14.45983615 0. 0. ] [ 0. 14.45983615 0. ] [ 0. 0. 14.45983615]] Supercell Size: 5 Unrelaxed Cell: [[18.07479519 0. 0. ] [ 0. 18.07479519 0. ] [ 0. 0. 18.07479519]] Unrelaxed Cell Vector: [18.074795186499998, 0.0, 18.074795186499998, 0.0, 0.0, 18.074795186499998] Unrelaxed Cell Energy: -1769.9973301 Energy of Unrelaxed Cell With Vacancy: -1769.9973301 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:04:29 -1765.060465 0.3549 FIRE: 1 14:04:29 -1765.073290 0.3269 FIRE: 2 14:04:29 -1765.098591 0.2727 FIRE: 3 14:04:29 -1765.126663 0.1965 FIRE: 4 14:04:29 -1765.149324 0.1048 FIRE: 5 14:04:29 -1765.161139 0.0730 FIRE: 6 14:04:29 -1765.162485 0.0767 FIRE: 7 14:04:29 -1765.162967 0.0741 FIRE: 8 14:04:29 -1765.163842 0.0689 FIRE: 9 14:04:29 -1765.165459 0.0614 FIRE: 10 14:04:30 -1765.167120 0.0521 FIRE: 11 14:04:30 -1765.169112 0.0452 FIRE: 12 14:04:30 -1765.170890 0.0374 FIRE: 13 14:04:30 -1765.172356 0.0291 FIRE: 14 14:04:30 -1765.173558 0.0196 FIRE: 15 14:04:30 -1765.174237 0.0177 FIRE: 16 14:04:30 -1765.174341 0.0321 FIRE: 17 14:04:30 -1765.174375 0.0428 FIRE: 18 14:04:30 -1765.174430 0.0422 FIRE: 19 14:04:30 -1765.174535 0.0410 FIRE: 20 14:04:30 -1765.174661 0.0392 FIRE: 21 14:04:30 -1765.174873 0.0368 FIRE: 22 14:04:30 -1765.175037 0.0339 FIRE: 23 14:04:30 -1765.175166 0.0306 FIRE: 24 14:04:30 -1765.175446 0.0270 FIRE: 25 14:04:30 -1765.175714 0.0225 FIRE: 26 14:04:30 -1765.175982 0.0172 FIRE: 27 14:04:30 -1765.176228 0.0112 FIRE: 28 14:04:30 -1765.176412 0.0080 FIRE: 29 14:04:30 -1765.176677 0.0102 FIRE: 30 14:04:30 -1765.176867 0.0117 FIRE: 31 14:04:30 -1765.177041 0.0125 FIRE: 32 14:04:30 -1765.177211 0.0147 FIRE: 33 14:04:30 -1765.177436 0.0146 FIRE: 34 14:04:30 -1765.177735 0.0117 FIRE: 35 14:04:30 -1765.177928 0.0060 FIRE: 36 14:04:30 -1765.177929 0.0046 FIRE: 37 14:04:30 -1765.177935 0.0044 FIRE: 38 14:04:30 -1765.177945 0.0041 FIRE: 39 14:04:30 -1765.177958 0.0037 FIRE: 40 14:04:30 -1765.177973 0.0031 FIRE: 41 14:04:30 -1765.177986 0.0024 FIRE: 42 14:04:30 -1765.177997 0.0017 FIRE: 43 14:04:30 -1765.178006 0.0013 FIRE: 44 14:04:30 -1765.178011 0.0017 FIRE: 45 14:04:30 -1765.178015 0.0019 FIRE: 46 14:04:30 -1765.178018 0.0019 FIRE: 47 14:04:30 -1765.178047 0.0020 FIRE: 48 14:04:30 -1765.178054 0.0018 FIRE: 49 14:04:30 -1765.178109 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.277236 Iterations: 294 Function evaluations: 566 Current VFE: 1.27723571499 Energy of Supercell: -1769.9973301 Unrelaxed Cell Volume: 5905.00343298 Current Relaxed Cell Volume: 5899.92705546 Current Relaxation Volume: 5.07637751842 Current Cell: [[ 1.80686181e+01 0.00000000e+00 0.00000000e+00] [ 5.54640910e-05 1.80686163e+01 0.00000000e+00] [-1.10886869e-04 1.31126816e-04 1.80716084e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:04:48 -1765.180100 0.0017 FIRE: 1 14:04:48 -1765.180092 0.0016 FIRE: 2 14:04:48 -1765.180093 0.0013 FIRE: 3 14:04:48 -1765.180086 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.277240 Iterations: 282 Function evaluations: 565 Current VFE: 1.27723956362 Energy of Supercell: -1769.9973301 Unrelaxed Cell Volume: 5905.00343298 Current Relaxed Cell Volume: 5899.94946064 Current Relaxation Volume: 5.05397234025 Current Cell: [[ 1.80687688e+01 0.00000000e+00 0.00000000e+00] [ 5.55856637e-05 1.80685328e+01 0.00000000e+00] [-1.10852625e-04 1.31404325e-04 1.80716098e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:05:04 -1765.180096 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.277240 Iterations: 161 Function evaluations: 397 Step Time Energy fmax FIRE: 0 14:05:16 -1765.180096 0.0009 FIRE: 1 14:05:16 -1765.180092 0.0008 FIRE: 2 14:05:16 -1765.180088 0.0007 FIRE: 3 14:05:16 -1765.180089 0.0006 FIRE: 4 14:05:16 -1765.180081 0.0004 FIRE: 5 14:05:16 -1765.180085 0.0003 FIRE: 6 14:05:16 -1765.180086 0.0002 FIRE: 7 14:05:16 -1765.180086 0.0002 FIRE: 8 14:05:16 -1765.180078 0.0002 FIRE: 9 14:05:16 -1765.180074 0.0002 FIRE: 10 14:05:16 -1765.180074 0.0002 FIRE: 11 14:05:16 -1765.180074 0.0002 FIRE: 12 14:05:16 -1765.180074 0.0002 FIRE: 13 14:05:16 -1765.180074 0.0002 FIRE: 14 14:05:16 -1765.180074 0.0001 FIRE: 15 14:05:16 -1765.180074 0.0001 FIRE: 16 14:05:16 -1765.180070 0.0001 FIRE: 17 14:05:16 -1765.180070 0.0001 FIRE: 18 14:05:16 -1765.180070 0.0001 FIRE: 19 14:05:16 -1765.180070 0.0001 Optimization terminated successfully. Current function value: 1.277259 Iterations: 379 Function evaluations: 746 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.27725910283 Vacancy Formation Energy (unrelaxed): 1.39687061641 Unrelaxed Cell Volume: 5905.00343298 Relaxed Cell Volume: 5899.94946064 Relaxation Volume: 5.05397234025 Relaxed Cell Vector: [18.06881466270191, 5.496023453512712e-05, 18.068568759435472, -0.00011180586644444959, 0.0001316381092173879, 18.071543579360252] Unrelaxed Cell Vector: [18.074795186499998, 0.0, 18.074795186499998, 0.0, 0.0, 18.074795186499998] Relaxed Cell: [[ 1.80688147e+01 0.00000000e+00 0.00000000e+00] [ 5.49602345e-05 1.80685688e+01 0.00000000e+00] [-1.11805866e-04 1.31638109e-04 1.80715436e+01]] Unrelaxed Cell: [[18.07479519 0. 0. ] [ 0. 18.07479519 0. ] [ 0. 0. 18.07479519]] Supercell Size: 6 Unrelaxed Cell: [[21.68975422 0. 0. ] [ 0. 21.68975422 0. ] [ 0. 0. 21.68975422]] Unrelaxed Cell Vector: [21.689754223799998, 0.0, 21.689754223799998, 0.0, 0.0, 21.689754223799998] Unrelaxed Cell Energy: -3058.55538641 Energy of Unrelaxed Cell With Vacancy: -3058.55538641 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:05:35 -3053.618521 0.3549 FIRE: 1 14:05:35 -3053.631027 0.3269 FIRE: 2 14:05:35 -3053.655103 0.2727 FIRE: 3 14:05:35 -3053.682905 0.1965 FIRE: 4 14:05:35 -3053.705321 0.1048 FIRE: 5 14:05:35 -3053.717112 0.0730 FIRE: 6 14:05:35 -3053.718556 0.0767 FIRE: 7 14:05:35 -3053.719087 0.0741 FIRE: 8 14:05:35 -3053.719889 0.0689 FIRE: 9 14:05:35 -3053.721481 0.0614 FIRE: 10 14:05:36 -3053.723265 0.0521 FIRE: 11 14:05:36 -3053.725036 0.0452 FIRE: 12 14:05:36 -3053.726789 0.0374 FIRE: 13 14:05:36 -3053.728231 0.0291 FIRE: 14 14:05:36 -3053.729384 0.0196 FIRE: 15 14:05:36 -3053.730210 0.0177 FIRE: 16 14:05:36 -3053.730315 0.0321 FIRE: 17 14:05:36 -3053.730106 0.0428 FIRE: 18 14:05:36 -3053.730160 0.0422 FIRE: 19 14:05:36 -3053.730315 0.0410 FIRE: 20 14:05:36 -3053.730442 0.0392 FIRE: 21 14:05:36 -3053.730629 0.0368 FIRE: 22 14:05:36 -3053.730500 0.0340 FIRE: 23 14:05:36 -3053.730679 0.0306 FIRE: 24 14:05:36 -3053.730714 0.0270 FIRE: 25 14:05:36 -3053.730984 0.0225 FIRE: 26 14:05:36 -3053.731179 0.0172 FIRE: 27 14:05:36 -3053.731501 0.0112 FIRE: 28 14:05:36 -3053.731492 0.0080 FIRE: 29 14:05:36 -3053.731712 0.0102 FIRE: 30 14:05:36 -3053.731958 0.0117 FIRE: 31 14:05:36 -3053.732192 0.0126 FIRE: 32 14:05:36 -3053.732523 0.0147 FIRE: 33 14:05:36 -3053.732796 0.0146 FIRE: 34 14:05:36 -3053.733125 0.0118 FIRE: 35 14:05:36 -3053.733407 0.0061 FIRE: 36 14:05:36 -3053.733654 0.0045 FIRE: 37 14:05:36 -3053.733661 0.0043 FIRE: 38 14:05:36 -3053.733673 0.0040 FIRE: 39 14:05:36 -3053.733689 0.0035 FIRE: 40 14:05:36 -3053.733707 0.0029 FIRE: 41 14:05:36 -3053.733750 0.0023 FIRE: 42 14:05:36 -3053.733767 0.0015 FIRE: 43 14:05:36 -3053.733807 0.0015 FIRE: 44 14:05:36 -3053.733870 0.0017 FIRE: 45 14:05:36 -3053.733860 0.0019 FIRE: 46 14:05:36 -3053.733925 0.0019 FIRE: 47 14:05:36 -3053.733969 0.0021 FIRE: 48 14:05:36 -3053.733990 0.0019 FIRE: 49 14:05:36 -3053.734061 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.278192 Iterations: 274 Function evaluations: 547 Current VFE: 1.27819191588 Energy of Supercell: -3058.55538641 Unrelaxed Cell Volume: 10203.8459322 Current Relaxed Cell Volume: 10197.7273447 Current Relaxation Volume: 6.11858746398 Current Cell: [[2.16851694e+01 0.00000000e+00 0.00000000e+00] [1.10898428e-04 2.16859787e+01 0.00000000e+00] [8.26042833e-05 1.83519236e-04 2.16851060e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:05:55 -3053.737200 0.0017 FIRE: 1 14:05:55 -3053.737185 0.0015 FIRE: 2 14:05:55 -3053.737183 0.0012 FIRE: 3 14:05:55 -3053.737173 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.278209 Iterations: 245 Function evaluations: 485 Current VFE: 1.27820923202 Energy of Supercell: -3058.55538641 Unrelaxed Cell Volume: 10203.8459322 Current Relaxed Cell Volume: 10197.7326409 Current Relaxation Volume: 6.11329128665 Current Cell: [[2.16851999e+01 0.00000000e+00 0.00000000e+00] [1.11954208e-04 2.16859645e+01 0.00000000e+00] [8.33976667e-05 1.84665270e-04 2.16851010e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:06:12 -3053.737183 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.278209 Iterations: 102 Function evaluations: 302 Step Time Energy fmax FIRE: 0 14:06:21 -3053.737183 0.0009 FIRE: 1 14:06:21 -3053.737171 0.0008 FIRE: 2 14:06:21 -3053.737160 0.0007 FIRE: 3 14:06:21 -3053.737146 0.0006 FIRE: 4 14:06:21 -3053.737123 0.0005 FIRE: 5 14:06:21 -3053.737099 0.0004 FIRE: 6 14:06:21 -3053.737088 0.0004 FIRE: 7 14:06:21 -3053.737078 0.0004 FIRE: 8 14:06:21 -3053.737041 0.0003 FIRE: 9 14:06:21 -3053.737011 0.0003 FIRE: 10 14:06:21 -3053.736990 0.0002 FIRE: 11 14:06:21 -3053.736927 0.0001 FIRE: 12 14:06:21 -3053.736822 0.0001 FIRE: 13 14:06:21 -3053.736777 0.0001 FIRE: 14 14:06:21 -3053.736778 0.0001 FIRE: 15 14:06:21 -3053.736778 0.0001 FIRE: 16 14:06:21 -3053.736778 0.0001 FIRE: 17 14:06:21 -3053.736778 0.0001 FIRE: 18 14:06:21 -3053.736778 0.0001 FIRE: 19 14:06:21 -3053.736778 0.0001 Optimization terminated successfully. Current function value: 1.278520 Iterations: 305 Function evaluations: 624 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.27851990921 Vacancy Formation Energy (unrelaxed): 1.39687061641 Unrelaxed Cell Volume: 10203.8459322 Relaxed Cell Volume: 10197.7326409 Relaxation Volume: 6.11329128665 Relaxed Cell Vector: [21.684344378557274, 0.00011416299260428968, 21.685839732411758, 8.447019953137282e-05, 0.0001860156595370579, 21.6842592117279] Unrelaxed Cell Vector: [21.689754223799998, 0.0, 21.689754223799998, 0.0, 0.0, 21.689754223799998] Relaxed Cell: [[2.16843444e+01 0.00000000e+00 0.00000000e+00] [1.14162993e-04 2.16858397e+01 0.00000000e+00] [8.44701995e-05 1.86015660e-04 2.16842592e+01]] Unrelaxed Cell: [[21.68975422 0. 0. ] [ 0. 21.68975422 0. ] [ 0. 0. 21.68975422]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3968706164135938, 1.3968706164130253, 1.3968706164123432] Formation Energy By Size: [1.2762272048252044, 1.2772591028342504, 1.2785199092095354] Relaxation Volume By Size: [4.079335264234942, 5.053972340246219, 6.113291286648746] [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: [1.39687062 1.39687062] Fitting Results: (array([1.39687062e+00, 7.45407773e-11]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.2762272 1.2772591] Fitting Results: (array([ 1.27834175, -0.13533089]), 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: [4.07933526 5.05397234] Fitting Results: (array([ 6.07654239, -127.82125587]), 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: [1.39687062 1.39687062] Fitting Results: (array([1.39687062e+00, 2.02365941e-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: [1.2772591 1.27851991] Fitting Results: (array([ 1.28025179, -0.37408541]), 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: [5.05397234 6.11329129] Fitting Results: (array([ 7.56839973, -314.30342366]), 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: [1.39687062 1.39687062 1.39687062] Fitting Results: (array([1.39687062e+00, 1.07026793e-10]), array([5.67258282e-26]), 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: [1.2762272 1.2772591 1.27851991] Fitting Results: (array([ 1.2791818 , -0.19604567]), array([1.97731265e-07]), 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: [4.07933526 5.05397234 6.11329129] Fitting Results: (array([ 6.73267768, -175.24328619]), array([0.12062762]), 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: [1.39687062 1.39687062 1.39687062] Fitting Results: (array([ 1.39687062e+00, 7.57012944e-10, -2.25652356e-09]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.2762272 1.2772591 1.27851991] Fitting Results: (array([ 1.28179499, -1.409578 , 4.21295793]), 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: [4.07933526 5.05397234 6.11329129] Fitting Results: (array([ 8.77374142, -1123.08770018, 3290.58282402]), 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: [1.39687062 1.39687062 1.39687062] Fitting Results: (array([ 1.39687062e+00, 4.50093011e-10, -4.36187401e-09]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.2762272 1.2772591 1.27851991] Fitting Results: (array([ 1.28134556, -0.8365546 , 8.14367375]), 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: [4.07933526 5.05397234 6.11329129] Fitting Results: (array([ 8.42270848, -675.52069564, 6360.71695874]), 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: [1.39687062 1.39687062 1.39687062] Fitting Results: (array([ 1.39687062e+00, 3.49275142e-10, -1.16303957e-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: [1.2762272 1.2772591 1.27851991] Fitting Results: (array([ 1.28105601, -0.64832639, 21.71409544]), 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: [4.07933526 5.05397234 6.11329129] Fitting Results: (array([ 8.19655019e+00, -5.28502730e+02, 1.69600624e+04]), 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([1.396870616412428, 1.3968706164114066]) list([1.396870616411979]) list([1.3968706164105804]) list([1.3968706164108209]) list([1.396870616410975])] Formation Energy Fits By Size: [list([1.278341749925708, 1.2802517860986633]) list([1.279181804873612]) list([1.2817949941324418]) list([1.2813455640137927]) list([1.2810560118556962])] Relaxation Volume Fits By Size: [list([6.076542387208867, 7.56839972950936]) list([6.732677679153479]) list([8.773741423288548]) list([8.422708478545944]) list([8.196550189425356])] [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" 1.3968706164114066 "source-unit" "eV" "source-std-uncert-value" 0.00031067718873600825 } "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" 3.6149590373 "source-unit" "angstrom" } "host-b" { "source-value" 3.6149590373 "source-unit" "angstrom" } "host-c" { "source-value" 3.6149590373 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5399946601980865 "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" 3.6149590373 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6149590373 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6149590373 "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" [ "Cu" ] } } { "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" 1.2802517860986633 "source-unit" "eV" "source-std-uncert-value" 0.0015741700515253768 } "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" 3.6149590373 "source-unit" "angstrom" } "host-b" { "source-value" 3.6149590373 "source-unit" "angstrom" } "host-c" { "source-value" 3.6149590373 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5399946601980865 "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" 3.6149590373 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6149590373 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6149590373 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 7.56839972950936 "source-unit" "angstrom^3" "source-std-uncert-value" 1.4788548604658662 } "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" 3.6149590373 "source-unit" "angstrom" } "host-b" { "source-value" 3.6149590373 "source-unit" "angstrom" } "host-c" { "source-value" 3.6149590373 "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" [ "Cu" ] } } ]