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: Pd fcc EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 [3.890356361865998] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.56142545 0. 0. ] [ 0. 15.56142545 0. ] [ 0. 0. 15.56142545]] Unrelaxed Cell Vector: [15.561425447463993, 0.0, 15.561425447463993, 0.0, 0.0, 15.561425447463993] Unrelaxed Cell Energy: -1000.9589080284605 Energy of Unrelaxed Cell With Vacancy: -1000.9589080284605 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:29:00 -995.389917 0.319597 FIRE: 1 16:29:01 -995.401998 0.295916 FIRE: 2 16:29:01 -995.422836 0.250138 FIRE: 3 16:29:01 -995.446805 0.185514 FIRE: 4 16:29:01 -995.467746 0.107222 FIRE: 5 16:29:01 -995.481035 0.064072 FIRE: 6 16:29:01 -995.485546 0.054446 FIRE: 7 16:29:01 -995.485889 0.053277 FIRE: 8 16:29:01 -995.486543 0.050972 FIRE: 9 16:29:01 -995.487448 0.047592 FIRE: 10 16:29:01 -995.488522 0.043233 FIRE: 11 16:29:01 -995.489669 0.038021 FIRE: 12 16:29:01 -995.490796 0.032119 FIRE: 13 16:29:01 -995.491821 0.025729 FIRE: 14 16:29:01 -995.492761 0.018402 FIRE: 15 16:29:01 -995.493527 0.013991 FIRE: 16 16:29:01 -995.494074 0.023924 FIRE: 17 16:29:01 -995.494441 0.031609 FIRE: 18 16:29:01 -995.494724 0.035138 FIRE: 19 16:29:01 -995.495003 0.033335 FIRE: 20 16:29:01 -995.495258 0.025507 FIRE: 21 16:29:01 -995.495341 0.011878 FIRE: 22 16:29:01 -995.495365 0.011471 FIRE: 23 16:29:01 -995.495413 0.010669 FIRE: 24 16:29:01 -995.495478 0.009498 FIRE: 25 16:29:01 -995.495556 0.007995 FIRE: 26 16:29:01 -995.495639 0.007118 FIRE: 27 16:29:01 -995.495719 0.006254 FIRE: 28 16:29:01 -995.495790 0.005296 FIRE: 29 16:29:01 -995.495852 0.004154 FIRE: 30 16:29:01 -995.495897 0.002862 FIRE: 31 16:29:01 -995.495917 0.005154 FIRE: 32 16:29:01 -995.495917 0.006781 FIRE: 33 16:29:01 -995.495918 0.006688 FIRE: 34 16:29:01 -995.495921 0.006505 FIRE: 35 16:29:01 -995.495925 0.006234 FIRE: 36 16:29:01 -995.495930 0.005879 FIRE: 37 16:29:01 -995.495936 0.005445 FIRE: 38 16:29:01 -995.495942 0.004939 FIRE: 39 16:29:02 -995.495948 0.004369 FIRE: 40 16:29:02 -995.495954 0.003675 FIRE: 41 16:29:02 -995.495961 0.002847 FIRE: 42 16:29:02 -995.495967 0.001884 FIRE: 43 16:29:02 -995.495971 0.000808 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.547885 Iterations: 290 Function evaluations: 554 Current VFE: 1.547885358328358 Energy of Supercell: -1000.9589080284605 Unrelaxed Cell Volume: 3768.3230715033674 Current Relaxed Cell Volume: 3762.725177122491 Current Relaxation Volume: 5.597894380876369 Current Cell: [[1.55537160e+01 0.00000000e+00 0.00000000e+00] [5.06418649e-05 1.55537159e+01 0.00000000e+00] [6.45002575e-05 1.30223956e-05 1.55537163e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:29:15 -995.501027 0.001348 FIRE: 1 16:29:15 -995.501028 0.001235 FIRE: 2 16:29:15 -995.501029 0.001024 FIRE: 3 16:29:15 -995.501031 0.000739 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.547881 Iterations: 256 Function evaluations: 500 Current VFE: 1.5478812096046113 Energy of Supercell: -1000.9589080284605 Unrelaxed Cell Volume: 3768.3230715033674 Current Relaxed Cell Volume: 3762.7239850966057 Current Relaxation Volume: 5.599086406761671 Current Cell: [[ 1.55537149e+01 0.00000000e+00 0.00000000e+00] [ 9.98683558e-07 1.55537143e+01 0.00000000e+00] [ 5.22689509e-07 -3.31052619e-07 1.55537141e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:29:27 -995.501031 0.000738 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.547881 Iterations: 118 Function evaluations: 287 Step Time Energy fmax FIRE: 0 16:29:34 -995.501031 0.000738 FIRE: 1 16:29:34 -995.501031 0.000694 FIRE: 2 16:29:34 -995.501032 0.000610 FIRE: 3 16:29:34 -995.501033 0.000495 FIRE: 4 16:29:34 -995.501034 0.000434 FIRE: 5 16:29:34 -995.501035 0.000360 FIRE: 6 16:29:34 -995.501035 0.000398 FIRE: 7 16:29:34 -995.501036 0.000390 FIRE: 8 16:29:34 -995.501036 0.000278 FIRE: 9 16:29:34 -995.501036 0.000100 FIRE: 10 16:29:34 -995.501036 0.000097 FIRE: 11 16:29:34 -995.501036 0.000094 FIRE: 12 16:29:34 -995.501036 0.000090 FIRE: 13 16:29:34 -995.501036 0.000084 FIRE: 14 16:29:34 -995.501036 0.000077 FIRE: 15 16:29:34 -995.501036 0.000068 FIRE: 16 16:29:34 -995.501036 0.000059 FIRE: 17 16:29:34 -995.501036 0.000048 FIRE: 18 16:29:35 -995.501036 0.000039 FIRE: 19 16:29:35 -995.501036 0.000038 FIRE: 20 16:29:35 -995.501036 0.000044 Optimization terminated successfully. Current function value: 1.547876 Iterations: 163 Function evaluations: 403 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5478761734298132 Vacancy Formation Energy (unrelaxed): 1.6589956340338858 Unrelaxed Cell Volume: 3768.3230715033674 Relaxed Cell Volume: 3762.7239850966057 Relaxation Volume: 5.599086406761671 Relaxed Cell Vector: [15.553713587329527, 1.0137571068641997e-06, 15.553713236825185, 5.211086677450201e-07, -3.3753025238242425e-07, 15.553713851371853] Unrelaxed Cell Vector: [15.561425447463993, 0.0, 15.561425447463993, 0.0, 0.0, 15.561425447463993] Relaxed Cell: [[ 1.55537136e+01 0.00000000e+00 0.00000000e+00] [ 1.01375711e-06 1.55537132e+01 0.00000000e+00] [ 5.21108668e-07 -3.37530252e-07 1.55537139e+01]] Unrelaxed Cell: [[15.56142545 0. 0. ] [ 0. 15.56142545 0. ] [ 0. 0. 15.56142545]] Supercell Size: 5 Unrelaxed Cell: [[19.45178181 0. 0. ] [ 0. 19.45178181 0. ] [ 0. 0. 19.45178181]] Unrelaxed Cell Vector: [19.45178180932999, 0.0, 19.45178180932999, 0.0, 0.0, 19.45178180932999] Unrelaxed Cell Energy: -1954.9978672415905 Energy of Unrelaxed Cell With Vacancy: -1954.9978672415905 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:29:44 -1949.428876 0.319597 FIRE: 1 16:29:44 -1949.440957 0.295917 FIRE: 2 16:29:44 -1949.461796 0.250140 FIRE: 3 16:29:44 -1949.485769 0.185520 FIRE: 4 16:29:44 -1949.506721 0.107237 FIRE: 5 16:29:44 -1949.520036 0.064171 FIRE: 6 16:29:44 -1949.524609 0.054648 FIRE: 7 16:29:44 -1949.524957 0.053486 FIRE: 8 16:29:44 -1949.525622 0.051194 FIRE: 9 16:29:44 -1949.526543 0.047833 FIRE: 10 16:29:44 -1949.527638 0.043501 FIRE: 11 16:29:44 -1949.528814 0.038326 FIRE: 12 16:29:44 -1949.529978 0.032472 FIRE: 13 16:29:44 -1949.531048 0.026145 FIRE: 14 16:29:44 -1949.532052 0.018910 FIRE: 15 16:29:44 -1949.532908 0.014354 FIRE: 16 16:29:44 -1949.533579 0.024016 FIRE: 17 16:29:44 -1949.534110 0.031870 FIRE: 18 16:29:44 -1949.534607 0.035663 FIRE: 19 16:29:44 -1949.535155 0.034138 FIRE: 20 16:29:44 -1949.535731 0.026489 FIRE: 21 16:29:44 -1949.536155 0.012807 FIRE: 22 16:29:44 -1949.536183 0.008467 FIRE: 23 16:29:44 -1949.536209 0.008193 FIRE: 24 16:29:44 -1949.536258 0.007656 FIRE: 25 16:29:44 -1949.536324 0.006880 FIRE: 26 16:29:44 -1949.536401 0.006011 FIRE: 27 16:29:44 -1949.536481 0.005265 FIRE: 28 16:29:44 -1949.536556 0.004601 FIRE: 29 16:29:45 -1949.536621 0.004719 FIRE: 30 16:29:45 -1949.536679 0.004640 FIRE: 31 16:29:45 -1949.536724 0.004228 FIRE: 32 16:29:45 -1949.536755 0.003800 FIRE: 33 16:29:45 -1949.536770 0.002989 FIRE: 34 16:29:45 -1949.536768 0.002012 FIRE: 35 16:29:45 -1949.536770 0.001965 FIRE: 36 16:29:45 -1949.536772 0.001873 FIRE: 37 16:29:45 -1949.536775 0.001739 FIRE: 38 16:29:45 -1949.536779 0.001565 FIRE: 39 16:29:45 -1949.536784 0.001423 FIRE: 40 16:29:45 -1949.536788 0.001279 FIRE: 41 16:29:45 -1949.536792 0.001115 FIRE: 42 16:29:45 -1949.536796 0.000913 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.548488 Iterations: 288 Function evaluations: 547 Current VFE: 1.5484884047557443 Energy of Supercell: -1954.9978672415905 Unrelaxed Cell Volume: 7360.005999030007 Current Relaxed Cell Volume: 7354.411466805808 Current Relaxation Volume: 5.594532224198701 Current Cell: [[1.94468503e+01 0.00000000e+00 0.00000000e+00] [5.44576878e-05 1.94468513e+01 0.00000000e+00] [3.79878022e-05 4.42585953e-05 1.94468542e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:29:59 -1949.539383 0.000919 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.548488 Iterations: 273 Function evaluations: 524 Step Time Energy fmax FIRE: 0 16:30:13 -1949.539383 0.000919 FIRE: 1 16:30:13 -1949.539384 0.000861 FIRE: 2 16:30:13 -1949.539385 0.000748 FIRE: 3 16:30:13 -1949.539387 0.000591 FIRE: 4 16:30:13 -1949.539388 0.000401 FIRE: 5 16:30:13 -1949.539390 0.000316 FIRE: 6 16:30:13 -1949.539390 0.000280 FIRE: 7 16:30:13 -1949.539390 0.000238 FIRE: 8 16:30:13 -1949.539390 0.000233 FIRE: 9 16:30:13 -1949.539390 0.000222 FIRE: 10 16:30:13 -1949.539390 0.000206 FIRE: 11 16:30:14 -1949.539390 0.000186 FIRE: 12 16:30:14 -1949.539391 0.000162 FIRE: 13 16:30:14 -1949.539391 0.000145 FIRE: 14 16:30:14 -1949.539391 0.000131 FIRE: 15 16:30:14 -1949.539391 0.000114 FIRE: 16 16:30:14 -1949.539391 0.000093 FIRE: 17 16:30:14 -1949.539391 0.000103 FIRE: 18 16:30:14 -1949.539391 0.000128 FIRE: 19 16:30:14 -1949.539391 0.000126 FIRE: 20 16:30:14 -1949.539391 0.000122 Optimization terminated successfully. Current function value: 1.548481 Iterations: 264 Function evaluations: 569 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5484806765443864 Vacancy Formation Energy (unrelaxed): 1.6589956340278604 Unrelaxed Cell Volume: 7360.005999030007 Relaxed Cell Volume: 7354.411466805808 Relaxation Volume: 5.594532224198701 Relaxed Cell Vector: [19.446851325602545, 1.6140611003313456e-06, 19.446851679639913, 8.085761356597837e-09, 4.57054021963295e-07, 19.4468518525903] Unrelaxed Cell Vector: [19.45178180932999, 0.0, 19.45178180932999, 0.0, 0.0, 19.45178180932999] Relaxed Cell: [[1.94468513e+01 0.00000000e+00 0.00000000e+00] [1.61406110e-06 1.94468517e+01 0.00000000e+00] [8.08576136e-09 4.57054022e-07 1.94468519e+01]] Unrelaxed Cell: [[19.45178181 0. 0. ] [ 0. 19.45178181 0. ] [ 0. 0. 19.45178181]] Supercell Size: 6 Unrelaxed Cell: [[23.34213817 0. 0. ] [ 0. 23.34213817 0. ] [ 0. 0. 23.34213817]] Unrelaxed Cell Vector: [23.34213817119599, 0.0, 23.34213817119599, 0.0, 0.0, 23.34213817119599] Unrelaxed Cell Energy: -3378.2363145924364 Energy of Unrelaxed Cell With Vacancy: -3378.2363145924364 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:30:29 -3372.667323 0.319597 FIRE: 1 16:30:29 -3372.679405 0.295917 FIRE: 2 16:30:29 -3372.700243 0.250140 FIRE: 3 16:30:29 -3372.724216 0.185520 FIRE: 4 16:30:29 -3372.745168 0.107237 FIRE: 5 16:30:29 -3372.758485 0.064174 FIRE: 6 16:30:29 -3372.763062 0.054656 FIRE: 7 16:30:29 -3372.763410 0.053494 FIRE: 8 16:30:29 -3372.764076 0.051202 FIRE: 9 16:30:29 -3372.764998 0.047843 FIRE: 10 16:30:29 -3372.766096 0.043513 FIRE: 11 16:30:29 -3372.767275 0.038340 FIRE: 12 16:30:29 -3372.768443 0.032489 FIRE: 13 16:30:29 -3372.769518 0.026168 FIRE: 14 16:30:29 -3372.770531 0.018942 FIRE: 15 16:30:29 -3372.771399 0.014382 FIRE: 16 16:30:29 -3372.772090 0.024015 FIRE: 17 16:30:29 -3372.772652 0.031895 FIRE: 18 16:30:29 -3372.773193 0.035742 FIRE: 19 16:30:29 -3372.773807 0.034292 FIRE: 20 16:30:29 -3372.774478 0.026730 FIRE: 21 16:30:29 -3372.775031 0.013140 FIRE: 22 16:30:29 -3372.775221 0.007986 FIRE: 23 16:30:29 -3372.775250 0.007711 FIRE: 24 16:30:29 -3372.775303 0.007174 FIRE: 25 16:30:29 -3372.775377 0.006399 FIRE: 26 16:30:29 -3372.775462 0.005423 FIRE: 27 16:30:29 -3372.775553 0.004493 FIRE: 28 16:30:30 -3372.775640 0.004262 FIRE: 29 16:30:30 -3372.775719 0.004351 FIRE: 30 16:30:30 -3372.775794 0.004250 FIRE: 31 16:30:30 -3372.775860 0.003836 FIRE: 32 16:30:30 -3372.775914 0.003533 FIRE: 33 16:30:30 -3372.775956 0.002797 FIRE: 34 16:30:30 -3372.775982 0.002447 FIRE: 35 16:30:30 -3372.775987 0.002120 FIRE: 36 16:30:30 -3372.775988 0.002095 FIRE: 37 16:30:30 -3372.775992 0.002045 FIRE: 38 16:30:30 -3372.775996 0.001971 FIRE: 39 16:30:30 -3372.776002 0.001875 FIRE: 40 16:30:30 -3372.776008 0.001757 FIRE: 41 16:30:30 -3372.776014 0.001620 FIRE: 42 16:30:30 -3372.776021 0.001465 FIRE: 43 16:30:30 -3372.776027 0.001275 FIRE: 44 16:30:30 -3372.776033 0.001048 FIRE: 45 16:30:30 -3372.776037 0.000898 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.548786 Iterations: 236 Function evaluations: 472 Current VFE: 1.5487859387335448 Energy of Supercell: -3378.2363145924364 Unrelaxed Cell Volume: 12718.090366323862 Current Relaxed Cell Volume: 12712.4973366902 Current Relaxation Volume: 5.593029633662809 Current Cell: [[ 2.33387148e+01 0.00000000e+00 0.00000000e+00] [ 1.06122145e-04 2.33387198e+01 0.00000000e+00] [-4.23486811e-06 -2.00286686e-05 2.33387133e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:30:46 -3372.777533 0.001458 FIRE: 1 16:30:46 -3372.777534 0.001354 FIRE: 2 16:30:46 -3372.777535 0.001155 FIRE: 3 16:30:46 -3372.777536 0.000882 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.548782 Iterations: 220 Function evaluations: 447 Current VFE: 1.5487823691332778 Energy of Supercell: -3378.2363145924364 Unrelaxed Cell Volume: 12718.090366323862 Current Relaxed Cell Volume: 12712.497744480645 Current Relaxation Volume: 5.592621843217785 Current Cell: [[ 2.33387168e+01 0.00000000e+00 0.00000000e+00] [-5.57777187e-07 2.33387148e+01 0.00000000e+00] [-8.62743394e-06 -2.24330994e-06 2.33387170e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:31:01 -3372.777536 0.000882 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.548782 Iterations: 114 Function evaluations: 281 Step Time Energy fmax FIRE: 0 16:31:12 -3372.777536 0.000882 FIRE: 1 16:31:12 -3372.777537 0.000829 FIRE: 2 16:31:12 -3372.777538 0.000730 FIRE: 3 16:31:12 -3372.777539 0.000591 FIRE: 4 16:31:13 -3372.777540 0.000460 FIRE: 5 16:31:13 -3372.777541 0.000384 FIRE: 6 16:31:13 -3372.777543 0.000301 FIRE: 7 16:31:13 -3372.777544 0.000272 FIRE: 8 16:31:13 -3372.777545 0.000227 FIRE: 9 16:31:13 -3372.777546 0.000199 FIRE: 10 16:31:13 -3372.777546 0.000178 FIRE: 11 16:31:13 -3372.777547 0.000216 FIRE: 12 16:31:13 -3372.777547 0.000197 FIRE: 13 16:31:13 -3372.777547 0.000191 FIRE: 14 16:31:13 -3372.777547 0.000181 FIRE: 15 16:31:13 -3372.777547 0.000165 FIRE: 16 16:31:13 -3372.777547 0.000145 FIRE: 17 16:31:13 -3372.777547 0.000122 FIRE: 18 16:31:13 -3372.777547 0.000097 FIRE: 19 16:31:13 -3372.777547 0.000081 FIRE: 20 16:31:13 -3372.777547 0.000077 Optimization terminated successfully. Current function value: 1.548772 Iterations: 169 Function evaluations: 410 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5487718305121234 Vacancy Formation Energy (unrelaxed): 1.6589956340380922 Unrelaxed Cell Volume: 12718.090366323862 Relaxed Cell Volume: 12712.497744480645 Relaxation Volume: 5.592621843217785 Relaxed Cell Vector: [23.338716914044007, -5.60116517465152e-07, 23.33871474744532, -8.626727880704352e-06, -2.3368421480853676e-06, 23.338716788446995] Unrelaxed Cell Vector: [23.34213817119599, 0.0, 23.34213817119599, 0.0, 0.0, 23.34213817119599] Relaxed Cell: [[ 2.33387169e+01 0.00000000e+00 0.00000000e+00] [-5.60116517e-07 2.33387147e+01 0.00000000e+00] [-8.62672788e-06 -2.33684215e-06 2.33387168e+01]] Unrelaxed Cell: [[23.34213817 0. 0. ] [ 0. 23.34213817 0. ] [ 0. 0. 23.34213817]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6589956340338858, 1.6589956340278604, 1.6589956340380922] Formation Energy By Size: [1.5478761734298132, 1.5484806765443864, 1.5487718305121234] Relaxation Volume By Size: [5.599086406761671, 5.594532224198701, 5.592621843217785] [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: [1.65899563 1.65899563] Fitting Results: (array([1.65899563e+00, 7.90214657e-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: [1.54787617 1.54848068] Fitting Results: (array([ 1.54911491, -0.0792791 ]), 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: [5.59908641 5.59453222] Fitting Results: (array([5.58975407, 0.59726984]), 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: [1.65899563 1.65899563] Fitting Results: (array([ 1.65899563e+00, -3.03586176e-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: [1.54848068 1.54877183] Fitting Results: (array([ 1.54917177, -0.08638634]), 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: [5.59453222 5.59262184] Fitting Results: (array([5.58999769, 0.56681633]), 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: [1.65899563 1.65899563 1.65899563] Fitting Results: (array([ 1.65899563e+00, -1.82728327e-10]), array([5.07774487e-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: [1.54787617 1.54848068 1.54877183] Fitting Results: (array([ 1.54913992, -0.08108645]), array([1.75216386e-10]), 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: [5.59908641 5.59453222 5.59262184] Fitting Results: (array([5.58986122, 0.58952558]), array([3.21696863e-09]), 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: [1.65899563 1.65899563 1.65899563] Fitting Results: (array([ 1.65899563e+00, -1.96295717e-08, 6.75126085e-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: [1.54787617 1.54848068 1.54877183] Fitting Results: (array([ 1.54921771, -0.11721089, 0.12541134]), 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: [5.59908641 5.59453222 5.59262184] Fitting Results: (array([5.59019453, 0.43473765, 0.53736931]), 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: [1.65899563 1.65899563 1.65899563] Fitting Results: (array([ 1.65899563e+00, -1.04468775e-08, 1.30502290e-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: [1.54787617 1.54848068 1.54877183] Fitting Results: (array([ 1.54920433, -0.10015313, 0.2424209 ]), 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: [5.59908641 5.59453222 5.59262184] Fitting Results: (array([5.59013721, 0.50782767, 1.03873821]), 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: [1.65899563 1.65899563 1.65899563] Fitting Results: (array([ 1.65899563e+00, -7.43052237e-09, 3.47968161e-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: [1.54787617 1.54848068 1.54877183] Fitting Results: (array([ 1.54919571, -0.09454995, 0.64638524]), 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: [5.59908641 5.59453222 5.59262184] Fitting Results: (array([5.59010027, 0.53183647, 2.76966653]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.6589956340215377, 1.6589956340521472], [1.6589956340350005], [1.6589956340768777], [1.6589956340696757], [1.6589956340650345]] Formation Energy Fits By Size: [[1.5491149093203314, 1.5491717672809935], [1.5491399160777206], [1.5492177055008653], [1.5492043268641844], [1.5491957074749556]] Relaxation Volume Fits By Size: [[5.589754065444108, 5.5899976935187246], [5.589861215754887], [5.590194532095564], [5.5901372065872685], [5.590100273760663]] [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" 1.6589956340521472 "source-unit" "eV" "source-std-uncert-value" 1.0538621154439084e-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" 3.890356361865998 "source-unit" "angstrom" } "host-b" { "source-value" 3.890356361865998 "source-unit" "angstrom" } "host-c" { "source-value" 3.890356361865998 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9099957344860483 "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" 3.890356361865998 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.890356361865998 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.890356361865998 "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" [ "Pd" ] } } { "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" 1.5491717672809935 "source-unit" "eV" "source-std-uncert-value" 4.71315454959e-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" 3.890356361865998 "source-unit" "angstrom" } "host-b" { "source-value" 3.890356361865998 "source-unit" "angstrom" } "host-c" { "source-value" 3.890356361865998 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9099957344860483 "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" 3.890356361865998 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.890356361865998 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.890356361865998 "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" [ "Pd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.5899976935187246 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0002119279207646723 } "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" 3.890356361865998 "source-unit" "angstrom" } "host-b" { "source-value" 3.890356361865998 "source-unit" "angstrom" } "host-c" { "source-value" 3.890356361865998 "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" [ "Pd" ] } } ]