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: Ag fcc EAM_Dynamo_Hale_Wong_pairMorse_PdAgH__MO_108983864770_004 [4.08997423947] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.35989696 0. 0. ] [ 0. 16.35989696 0. ] [ 0. 0. 16.35989696]] Unrelaxed Cell Vector: [16.35989695788, 0.0, 16.35989695788, 0.0, 0.0, 16.35989695788] Unrelaxed Cell Energy: -729.603482126 Energy of Unrelaxed Cell With Vacancy: -729.603482126 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:03 -725.614714 0.1339 FIRE: 1 22:20:03 -725.616922 0.1281 FIRE: 2 22:20:03 -725.620988 0.1167 FIRE: 3 22:20:03 -725.626280 0.1003 FIRE: 4 22:20:03 -725.631998 0.0797 FIRE: 5 22:20:03 -725.637332 0.0561 FIRE: 6 22:20:03 -725.641618 0.0310 FIRE: 7 22:20:03 -725.644484 0.0249 FIRE: 8 22:20:03 -725.646026 0.0206 FIRE: 9 22:20:03 -725.646286 0.0359 FIRE: 10 22:20:03 -725.646383 0.0350 FIRE: 11 22:20:03 -725.646570 0.0334 FIRE: 12 22:20:03 -725.646832 0.0311 FIRE: 13 22:20:03 -725.647150 0.0280 FIRE: 14 22:20:03 -725.647500 0.0242 FIRE: 15 22:20:03 -725.647855 0.0200 FIRE: 16 22:20:03 -725.648192 0.0153 FIRE: 17 22:20:03 -725.648516 0.0098 FIRE: 18 22:20:03 -725.648789 0.0068 FIRE: 19 22:20:03 -725.648974 0.0056 FIRE: 20 22:20:03 -725.649049 0.0091 FIRE: 21 22:20:03 -725.649053 0.0090 FIRE: 22 22:20:03 -725.649060 0.0088 FIRE: 23 22:20:03 -725.649071 0.0085 FIRE: 24 22:20:03 -725.649085 0.0081 FIRE: 25 22:20:03 -725.649101 0.0076 FIRE: 26 22:20:03 -725.649119 0.0071 FIRE: 27 22:20:03 -725.649139 0.0065 FIRE: 28 22:20:03 -725.649161 0.0057 FIRE: 29 22:20:03 -725.649185 0.0048 FIRE: 30 22:20:03 -725.649210 0.0037 FIRE: 31 22:20:03 -725.649235 0.0025 FIRE: 32 22:20:03 -725.649259 0.0021 FIRE: 33 22:20:03 -725.649281 0.0023 FIRE: 34 22:20:03 -725.649299 0.0025 FIRE: 35 22:20:03 -725.649316 0.0024 FIRE: 36 22:20:03 -725.649331 0.0024 FIRE: 37 22:20:03 -725.649344 0.0023 FIRE: 38 22:20:03 -725.649350 0.0017 FIRE: 39 22:20:03 -725.649351 0.0016 FIRE: 40 22:20:03 -725.649351 0.0016 FIRE: 41 22:20:03 -725.649352 0.0014 FIRE: 42 22:20:03 -725.649353 0.0013 FIRE: 43 22:20:03 -725.649354 0.0011 FIRE: 44 22:20:03 -725.649355 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101960 Iterations: 273 Function evaluations: 536 Current VFE: 1.10195990424 Energy of Supercell: -729.603482126 Unrelaxed Cell Volume: 4378.66471897 Current Relaxed Cell Volume: 4373.25721221 Current Relaxation Volume: 5.40750676385 Current Cell: [[1.63531600e+01 0.00000000e+00 0.00000000e+00] [3.56716938e-05 1.63531597e+01 0.00000000e+00] [3.41251042e-05 7.14080779e-05 1.63531589e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:09 -725.651509 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.101960 Iterations: 236 Function evaluations: 461 Step Time Energy fmax FIRE: 0 22:20:14 -725.651509 0.0010 FIRE: 1 22:20:14 -725.651509 0.0009 FIRE: 2 22:20:14 -725.651509 0.0008 FIRE: 3 22:20:14 -725.651510 0.0007 FIRE: 4 22:20:14 -725.651511 0.0006 FIRE: 5 22:20:14 -725.651512 0.0004 FIRE: 6 22:20:14 -725.651512 0.0002 FIRE: 7 22:20:14 -725.651512 0.0002 FIRE: 8 22:20:14 -725.651512 0.0001 FIRE: 9 22:20:14 -725.651512 0.0001 FIRE: 10 22:20:14 -725.651512 0.0001 FIRE: 11 22:20:14 -725.651512 0.0001 FIRE: 12 22:20:14 -725.651512 0.0001 FIRE: 13 22:20:14 -725.651512 0.0001 FIRE: 14 22:20:14 -725.651512 0.0001 FIRE: 15 22:20:14 -725.651513 0.0001 FIRE: 16 22:20:14 -725.651513 0.0000 FIRE: 17 22:20:14 -725.651513 0.0000 FIRE: 18 22:20:14 -725.651513 0.0000 FIRE: 19 22:20:14 -725.651513 0.0000 Optimization terminated successfully. Current function value: 1.101956 Iterations: 374 Function evaluations: 717 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.10195600214 Vacancy Formation Energy (unrelaxed): 1.13875489857 Unrelaxed Cell Volume: 4378.66471897 Relaxed Cell Volume: 4373.25721221 Relaxation Volume: 5.40750676385 Relaxed Cell Vector: [16.353151209465047, 2.2938892180353732e-08, 16.353150587359906, -1.3111545384196424e-07, 4.347306712712871e-07, 16.353151086628394] Unrelaxed Cell Vector: [16.35989695788, 0.0, 16.35989695788, 0.0, 0.0, 16.35989695788] Relaxed Cell: [[ 1.63531512e+01 0.00000000e+00 0.00000000e+00] [ 2.29388922e-08 1.63531506e+01 0.00000000e+00] [-1.31115454e-07 4.34730671e-07 1.63531511e+01]] Unrelaxed Cell: [[16.35989696 0. 0. ] [ 0. 16.35989696 0. ] [ 0. 0. 16.35989696]] Supercell Size: 5 Unrelaxed Cell: [[20.4498712 0. 0. ] [ 0. 20.4498712 0. ] [ 0. 0. 20.4498712]] Unrelaxed Cell Vector: [20.44987119735, 0.0, 20.44987119735, 0.0, 0.0, 20.44987119735] Unrelaxed Cell Energy: -1425.00680103 Energy of Unrelaxed Cell With Vacancy: -1425.00680103 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:21 -1421.018033 0.1339 FIRE: 1 22:20:21 -1421.020241 0.1281 FIRE: 2 22:20:21 -1421.024307 0.1167 FIRE: 3 22:20:21 -1421.029599 0.1003 FIRE: 4 22:20:21 -1421.035317 0.0797 FIRE: 5 22:20:21 -1421.040653 0.0561 FIRE: 6 22:20:21 -1421.044942 0.0310 FIRE: 7 22:20:21 -1421.047815 0.0250 FIRE: 8 22:20:21 -1421.049374 0.0207 FIRE: 9 22:20:21 -1421.049670 0.0359 FIRE: 10 22:20:21 -1421.049769 0.0350 FIRE: 11 22:20:21 -1421.049961 0.0334 FIRE: 12 22:20:21 -1421.050231 0.0310 FIRE: 13 22:20:21 -1421.050559 0.0279 FIRE: 14 22:20:21 -1421.050921 0.0242 FIRE: 15 22:20:21 -1421.051292 0.0200 FIRE: 16 22:20:21 -1421.051648 0.0153 FIRE: 17 22:20:21 -1421.051998 0.0098 FIRE: 18 22:20:21 -1421.052307 0.0071 FIRE: 19 22:20:21 -1421.052541 0.0060 FIRE: 20 22:20:21 -1421.052683 0.0091 FIRE: 21 22:20:21 -1421.052751 0.0141 FIRE: 22 22:20:21 -1421.052791 0.0173 FIRE: 23 22:20:21 -1421.052804 0.0170 FIRE: 24 22:20:21 -1421.052830 0.0165 FIRE: 25 22:20:21 -1421.052867 0.0157 FIRE: 26 22:20:21 -1421.052913 0.0146 FIRE: 27 22:20:21 -1421.052965 0.0134 FIRE: 28 22:20:21 -1421.053019 0.0119 FIRE: 29 22:20:21 -1421.053074 0.0102 FIRE: 30 22:20:21 -1421.053132 0.0083 FIRE: 31 22:20:21 -1421.053188 0.0060 FIRE: 32 22:20:21 -1421.053236 0.0034 FIRE: 33 22:20:21 -1421.053272 0.0024 FIRE: 34 22:20:21 -1421.053295 0.0028 FIRE: 35 22:20:21 -1421.053308 0.0043 FIRE: 36 22:20:21 -1421.053320 0.0058 FIRE: 37 22:20:21 -1421.053337 0.0065 FIRE: 38 22:20:21 -1421.053363 0.0061 FIRE: 39 22:20:21 -1421.053393 0.0046 FIRE: 40 22:20:21 -1421.053414 0.0022 FIRE: 41 22:20:21 -1421.053411 0.0021 FIRE: 42 22:20:21 -1421.053413 0.0020 FIRE: 43 22:20:21 -1421.053415 0.0018 FIRE: 44 22:20:21 -1421.053419 0.0016 FIRE: 45 22:20:21 -1421.053423 0.0013 FIRE: 46 22:20:21 -1421.053427 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102253 Iterations: 264 Function evaluations: 530 Current VFE: 1.10225317439 Energy of Supercell: -1425.00680103 Unrelaxed Cell Volume: 8552.07952925 Current Relaxed Cell Volume: 8546.66748282 Current Relaxation Volume: 5.41204642268 Current Cell: [[2.04455561e+01 0.00000000e+00 0.00000000e+00] [2.85095102e-05 2.04455562e+01 0.00000000e+00] [3.71180680e-05 7.39470818e-05 2.04455572e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:30 -1421.054534 0.0010 FIRE: 1 22:20:30 -1421.054535 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102253 Iterations: 277 Function evaluations: 528 Current VFE: 1.10225256496 Energy of Supercell: -1425.00680103 Unrelaxed Cell Volume: 8552.07952925 Current Relaxed Cell Volume: 8546.66788006 Current Relaxation Volume: 5.41164918993 Current Cell: [[ 2.04455589e+01 0.00000000e+00 0.00000000e+00] [-4.57326650e-07 2.04455571e+01 0.00000000e+00] [-4.64382100e-07 3.14185228e-06 2.04455545e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:38 -1421.054535 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102253 Iterations: 108 Function evaluations: 278 Step Time Energy fmax FIRE: 0 22:20:42 -1421.054535 0.0010 FIRE: 1 22:20:42 -1421.054535 0.0009 FIRE: 2 22:20:42 -1421.054536 0.0008 FIRE: 3 22:20:42 -1421.054538 0.0007 FIRE: 4 22:20:42 -1421.054539 0.0005 FIRE: 5 22:20:42 -1421.054540 0.0003 FIRE: 6 22:20:42 -1421.054541 0.0003 FIRE: 7 22:20:42 -1421.054542 0.0005 FIRE: 8 22:20:42 -1421.054543 0.0005 FIRE: 9 22:20:42 -1421.054543 0.0005 FIRE: 10 22:20:42 -1421.054544 0.0004 FIRE: 11 22:20:42 -1421.054545 0.0002 FIRE: 12 22:20:42 -1421.054545 0.0001 FIRE: 13 22:20:42 -1421.054545 0.0003 FIRE: 14 22:20:42 -1421.054545 0.0003 FIRE: 15 22:20:42 -1421.054545 0.0003 FIRE: 16 22:20:42 -1421.054545 0.0002 FIRE: 17 22:20:42 -1421.054545 0.0002 FIRE: 18 22:20:42 -1421.054545 0.0001 FIRE: 19 22:20:42 -1421.054545 0.0001 Optimization terminated successfully. Current function value: 1.102242 Iterations: 183 Function evaluations: 436 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.10224196074 Vacancy Formation Energy (unrelaxed): 1.13875489856 Unrelaxed Cell Volume: 8552.07952925 Relaxed Cell Volume: 8546.66788006 Relaxation Volume: 5.41164918993 Relaxed Cell Vector: [20.445558625144386, -4.7033759781745967e-07, 20.445557549173632, -4.792803906825582e-07, 3.1747612943676945e-06, 20.445560199588783] Unrelaxed Cell Vector: [20.44987119735, 0.0, 20.44987119735, 0.0, 0.0, 20.44987119735] Relaxed Cell: [[ 2.04455586e+01 0.00000000e+00 0.00000000e+00] [-4.70337598e-07 2.04455575e+01 0.00000000e+00] [-4.79280391e-07 3.17476129e-06 2.04455602e+01]] Unrelaxed Cell: [[20.4498712 0. 0. ] [ 0. 20.4498712 0. ] [ 0. 0. 20.4498712]] Supercell Size: 6 Unrelaxed Cell: [[24.53984544 0. 0. ] [ 0. 24.53984544 0. ] [ 0. 0. 24.53984544]] Unrelaxed Cell Vector: [24.539845436820002, 0.0, 24.539845436820002, 0.0, 0.0, 24.539845436820002] Unrelaxed Cell Energy: -2462.41175217 Energy of Unrelaxed Cell With Vacancy: -2462.41175217 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:49 -2458.422984 0.1339 FIRE: 1 22:20:49 -2458.425192 0.1281 FIRE: 2 22:20:49 -2458.429258 0.1167 FIRE: 3 22:20:49 -2458.434550 0.1003 FIRE: 4 22:20:49 -2458.440269 0.0797 FIRE: 5 22:20:49 -2458.445604 0.0561 FIRE: 6 22:20:49 -2458.449893 0.0310 FIRE: 7 22:20:49 -2458.452767 0.0250 FIRE: 8 22:20:49 -2458.454326 0.0207 FIRE: 9 22:20:49 -2458.454624 0.0359 FIRE: 10 22:20:49 -2458.454724 0.0350 FIRE: 11 22:20:49 -2458.454917 0.0334 FIRE: 12 22:20:49 -2458.455187 0.0310 FIRE: 13 22:20:49 -2458.455516 0.0280 FIRE: 14 22:20:49 -2458.455879 0.0242 FIRE: 15 22:20:49 -2458.456252 0.0200 FIRE: 16 22:20:49 -2458.456610 0.0153 FIRE: 17 22:20:49 -2458.456963 0.0098 FIRE: 18 22:20:49 -2458.457277 0.0071 FIRE: 19 22:20:49 -2458.457519 0.0060 FIRE: 20 22:20:49 -2458.457674 0.0091 FIRE: 21 22:20:49 -2458.457760 0.0141 FIRE: 22 22:20:49 -2458.457824 0.0173 FIRE: 23 22:20:49 -2458.457919 0.0182 FIRE: 24 22:20:49 -2458.458073 0.0164 FIRE: 25 22:20:49 -2458.458271 0.0119 FIRE: 26 22:20:49 -2458.458449 0.0052 FIRE: 27 22:20:49 -2458.458528 0.0036 FIRE: 28 22:20:49 -2458.458539 0.0034 FIRE: 29 22:20:49 -2458.458561 0.0030 FIRE: 30 22:20:49 -2458.458589 0.0026 FIRE: 31 22:20:49 -2458.458620 0.0022 FIRE: 32 22:20:49 -2458.458649 0.0017 FIRE: 33 22:20:49 -2458.458673 0.0013 FIRE: 34 22:20:49 -2458.458690 0.0010 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102408 Iterations: 376 Function evaluations: 671 Current VFE: 1.10240840216 Energy of Supercell: -2462.41175217 Unrelaxed Cell Volume: 14777.9934265 Current Relaxed Cell Volume: 14772.5882178 Current Relaxation Volume: 5.40520873924 Current Cell: [[ 2.45368487e+01 0.00000000e+00 0.00000000e+00] [ 4.43374097e-05 2.45368508e+01 0.00000000e+00] [-9.82687342e-07 1.75777409e-05 2.45368601e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:06 -2458.459330 0.0015 FIRE: 1 22:21:06 -2458.459332 0.0014 FIRE: 2 22:21:06 -2458.459336 0.0012 FIRE: 3 22:21:06 -2458.459341 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102398 Iterations: 201 Function evaluations: 416 Current VFE: 1.10239787549 Energy of Supercell: -2462.41175217 Unrelaxed Cell Volume: 14777.9934265 Current Relaxed Cell Volume: 14772.5877717 Current Relaxation Volume: 5.40565482042 Current Cell: [[ 2.45368525e+01 0.00000000e+00 0.00000000e+00] [ 6.82016577e-07 2.45368532e+01 0.00000000e+00] [-1.94647464e-06 8.20107760e-07 2.45368531e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:16 -2458.459341 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102398 Iterations: 125 Function evaluations: 292 Step Time Energy fmax FIRE: 0 22:21:24 -2458.459341 0.0009 FIRE: 1 22:21:24 -2458.459342 0.0009 FIRE: 2 22:21:25 -2458.459344 0.0007 FIRE: 3 22:21:25 -2458.459348 0.0007 FIRE: 4 22:21:25 -2458.459352 0.0006 FIRE: 5 22:21:25 -2458.459356 0.0006 FIRE: 6 22:21:25 -2458.459360 0.0005 FIRE: 7 22:21:25 -2458.459363 0.0004 FIRE: 8 22:21:25 -2458.459366 0.0005 FIRE: 9 22:21:25 -2458.459368 0.0006 FIRE: 10 22:21:25 -2458.459369 0.0005 FIRE: 11 22:21:25 -2458.459369 0.0005 FIRE: 12 22:21:25 -2458.459369 0.0005 FIRE: 13 22:21:25 -2458.459369 0.0005 FIRE: 14 22:21:25 -2458.459369 0.0004 FIRE: 15 22:21:25 -2458.459369 0.0004 FIRE: 16 22:21:25 -2458.459369 0.0003 FIRE: 17 22:21:25 -2458.459369 0.0003 FIRE: 18 22:21:25 -2458.459370 0.0002 FIRE: 19 22:21:25 -2458.459370 0.0001 Optimization terminated successfully. Current function value: 1.102369 Iterations: 167 Function evaluations: 407 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.10236883285 Vacancy Formation Energy (unrelaxed): 1.13875489858 Unrelaxed Cell Volume: 14777.9934265 Relaxed Cell Volume: 14772.5877717 Relaxation Volume: 5.40565482042 Relaxed Cell Vector: [24.536852281865208, 7.033493086433216e-07, 24.536851974226295, -1.9381536992584147e-06, 8.334269945555227e-07, 24.536852055081347] Unrelaxed Cell Vector: [24.539845436820002, 0.0, 24.539845436820002, 0.0, 0.0, 24.539845436820002] Relaxed Cell: [[ 2.45368523e+01 0.00000000e+00 0.00000000e+00] [ 7.03349309e-07 2.45368520e+01 0.00000000e+00] [-1.93815370e-06 8.33426995e-07 2.45368521e+01]] Unrelaxed Cell: [[24.53984544 0. 0. ] [ 0. 24.53984544 0. ] [ 0. 0. 24.53984544]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1387548985704825, 1.1387548985560443, 1.1387548985812828] Formation Energy By Size: [1.101956002140355, 1.1022419607429583, 1.102368832845059] Relaxation Volume By Size: [5.407506763849597, 5.411649189929449, 5.405654820417112] [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: [1.1387549 1.1387549] Fitting Results: (array([1.13875490e+00, 1.89350061e-09]), 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: [1.101956 1.10224196] Fitting Results: (array([ 1.10254198, -0.03750277]), 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: [5.40750676 5.41164919] Fitting Results: (array([ 5.41599534, -0.54326899]), 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: [1.1387549 1.1387549] Fitting Results: (array([ 1.1387549e+00, -7.4882851e-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: [1.10224196 1.10236883] Fitting Results: (array([ 1.10254311, -0.03764337]), 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: [5.41164919 5.40565482] Fitting Results: (array([5.3974208, 1.7785492]), 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: [1.1387549 1.1387549 1.1387549] Fitting Results: (array([ 1.13875490e+00, -4.92240966e-10]), array([3.05318622e-22]), 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: [1.101956 1.10224196 1.10236883] Fitting Results: (array([ 1.10254248, -0.03753852]), array([6.85746769e-14]), 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: [5.40750676 5.41164919 5.40565482] Fitting Results: (array([5.40782605, 0.04716458]), array([1.8699438e-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: [1.1387549 1.1387549 1.1387549] Fitting Results: (array([ 1.13875490e+00, -4.81781785e-08, 1.65548823e-07]), 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: [1.101956 1.10224196 1.10236883] Fitting Results: (array([ 1.10254402, -0.03825318, 0.00248103]), 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: [5.40750676 5.41164919 5.40565482] Fitting Results: (array([ 5.38241355, 11.84841307, -40.96978895]), 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: [1.1387549 1.1387549 1.1387549] Fitting Results: (array([ 1.13875490e+00, -2.56611368e-08, 3.20006899e-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: [1.101956 1.10224196 1.10236883] Fitting Results: (array([ 1.10254375, -0.03791572, 0.00479584]), 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: [5.40750676 5.41164919 5.40565482] Fitting Results: (array([ 5.38678412, 6.27592738, -79.19485553]), 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: [1.1387549 1.1387549 1.1387549] Fitting Results: (array([ 1.13875490e+00, -1.82646808e-08, 8.53258684e-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: [1.101956 1.10224196 1.10236883] Fitting Results: (array([ 1.10254358, -0.03780487, 0.01278751]), 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: [5.40750676 5.41164919 5.40565482] Fitting Results: (array([ 5.38959994, 4.44546289, -211.16325434]), 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([1.1387548985408953, 1.1387548986159508]) list([1.1387548985739058]) list([1.1387548986765923]) list([1.1387548986589318]) list([1.138754898647553])] Formation Energy Fits By Size: [list([1.1025419828833938, 1.102543107710582]) list([1.1025424775947816]) list([1.1025440165113563]) list([1.1025437518403394]) list([1.102543581322029])] Relaxation Volume Fits By Size: [list([5.415995341882079, 5.397420796361706]) list([5.407826052163695]) list([5.382413547663126]) list([5.386784124679035]) list([5.389599935089967])] [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" 1.1387548986159508 "source-unit" "eV" "source-std-uncert-value" 2.9042646019724644e-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" 4.08997423947 "source-unit" "angstrom" } "host-b" { "source-value" 4.08997423947 "source-unit" "angstrom" } "host-c" { "source-value" 4.08997423947 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.850013602053997 "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" 4.08997423947 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08997423947 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08997423947 "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" [ "Ag" ] } } { "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" 1.102543107710582 "source-unit" "eV" "source-std-uncert-value" 2.9056861610823013e-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" 4.08997423947 "source-unit" "angstrom" } "host-b" { "source-value" 4.08997423947 "source-unit" "angstrom" } "host-c" { "source-value" 4.08997423947 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.850013602053997 "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" 4.08997423947 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08997423947 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08997423947 "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" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.397420796361706 "source-unit" "angstrom^3" "source-std-uncert-value" 0.015079774582386345 } "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" 4.08997423947 "source-unit" "angstrom" } "host-b" { "source-value" 4.08997423947 "source-unit" "angstrom" } "host-c" { "source-value" 4.08997423947 "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" [ "Ag" ] } } ]