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: Au fcc EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Au__MO_559016907324_001 [4.080000028014183] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.32000011 0. 0. ] [ 0. 16.32000011 0. ] [ 0. 0. 16.32000011]] Unrelaxed Cell Vector: [16.320000112056732, 0.0, 16.320000112056732, 0.0, 0.0, 16.320000112056732] Unrelaxed Cell Energy: -1006.0800000452737 Energy of Unrelaxed Cell With Vacancy: -1006.0800000452737 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:36:22 -1001.071283 0.107907 FIRE: 1 18:36:22 -1001.074116 0.104951 FIRE: 2 18:36:22 -1001.079384 0.099063 FIRE: 3 18:36:22 -1001.086361 0.090291 FIRE: 4 18:36:22 -1001.094119 0.078722 FIRE: 5 18:36:22 -1001.101685 0.064500 FIRE: 6 18:36:22 -1001.108206 0.047888 FIRE: 7 18:36:22 -1001.113089 0.029383 FIRE: 8 18:36:22 -1001.116298 0.025824 FIRE: 9 18:36:22 -1001.117397 0.030488 FIRE: 10 18:36:22 -1001.117479 0.029870 FIRE: 11 18:36:22 -1001.117636 0.028647 FIRE: 12 18:36:22 -1001.117857 0.026849 FIRE: 13 18:36:22 -1001.118126 0.024519 FIRE: 14 18:36:22 -1001.118424 0.021715 FIRE: 15 18:36:22 -1001.118730 0.018509 FIRE: 16 18:36:22 -1001.119023 0.014988 FIRE: 17 18:36:22 -1001.119311 0.010854 FIRE: 18 18:36:22 -1001.119562 0.006175 FIRE: 19 18:36:22 -1001.119742 0.003760 FIRE: 20 18:36:22 -1001.119823 0.004620 FIRE: 21 18:36:22 -1001.119808 0.007431 FIRE: 22 18:36:22 -1001.119813 0.007305 FIRE: 23 18:36:22 -1001.119822 0.007057 FIRE: 24 18:36:22 -1001.119834 0.006689 FIRE: 25 18:36:22 -1001.119850 0.006208 FIRE: 26 18:36:22 -1001.119868 0.005622 FIRE: 27 18:36:22 -1001.119887 0.004942 FIRE: 28 18:36:22 -1001.119906 0.004181 FIRE: 29 18:36:22 -1001.119927 0.003842 FIRE: 30 18:36:22 -1001.119947 0.003413 FIRE: 31 18:36:22 -1001.119965 0.002875 FIRE: 32 18:36:22 -1001.119978 0.002204 FIRE: 33 18:36:22 -1001.119986 0.001757 FIRE: 34 18:36:22 -1001.119987 0.002908 FIRE: 35 18:36:22 -1001.119987 0.002877 FIRE: 36 18:36:22 -1001.119988 0.002816 FIRE: 37 18:36:22 -1001.119989 0.002725 FIRE: 38 18:36:22 -1001.119990 0.002606 FIRE: 39 18:36:22 -1001.119992 0.002460 FIRE: 40 18:36:22 -1001.119993 0.002290 FIRE: 41 18:36:22 -1001.119995 0.002096 FIRE: 42 18:36:22 -1001.119997 0.001859 FIRE: 43 18:36:22 -1001.119999 0.001575 FIRE: 44 18:36:22 -1001.120001 0.001241 FIRE: 45 18:36:22 -1001.120003 0.000860 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.024420 Iterations: 338 Function evaluations: 623 Current VFE: 1.0244197558882888 Energy of Supercell: -1006.0800000452737 Unrelaxed Cell Volume: 4346.708057536376 Current Relaxed Cell Volume: 4339.863078016368 Current Relaxation Volume: 6.844979520008565 Current Cell: [[1.63114292e+01 0.00000000e+00 0.00000000e+00] [4.70457028e-05 1.63114283e+01 0.00000000e+00] [8.57511203e-05 5.04105357e-06 1.63114293e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:36:26 -1001.125580 0.004296 FIRE: 1 18:36:26 -1001.125583 0.004100 FIRE: 2 18:36:26 -1001.125587 0.003719 FIRE: 3 18:36:26 -1001.125593 0.003174 FIRE: 4 18:36:26 -1001.125599 0.002498 FIRE: 5 18:36:26 -1001.125605 0.001732 FIRE: 6 18:36:26 -1001.125609 0.000932 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.024391 Iterations: 213 Function evaluations: 434 Current VFE: 1.0243905413420862 Energy of Supercell: -1006.0800000452737 Unrelaxed Cell Volume: 4346.708057536376 Current Relaxed Cell Volume: 4339.840331526256 Current Relaxation Volume: 6.86772601012035 Current Cell: [[ 1.63114001e+01 0.00000000e+00 0.00000000e+00] [ 1.90765839e-05 1.63114018e+01 0.00000000e+00] [-5.92503332e-06 9.03845157e-06 1.63113995e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:36:28 -1001.125610 0.000948 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.024391 Iterations: 169 Function evaluations: 359 Step Time Energy fmax FIRE: 0 18:36:30 -1001.125610 0.000948 FIRE: 1 18:36:30 -1001.125610 0.000927 FIRE: 2 18:36:30 -1001.125611 0.000885 FIRE: 3 18:36:30 -1001.125612 0.000823 FIRE: 4 18:36:30 -1001.125613 0.000741 FIRE: 5 18:36:30 -1001.125614 0.000640 FIRE: 6 18:36:30 -1001.125616 0.000522 FIRE: 7 18:36:30 -1001.125617 0.000390 FIRE: 8 18:36:30 -1001.125618 0.000306 FIRE: 9 18:36:30 -1001.125619 0.000225 FIRE: 10 18:36:30 -1001.125619 0.000140 FIRE: 11 18:36:30 -1001.125619 0.000290 FIRE: 12 18:36:30 -1001.125619 0.000285 FIRE: 13 18:36:30 -1001.125619 0.000274 FIRE: 14 18:36:30 -1001.125619 0.000259 FIRE: 15 18:36:30 -1001.125619 0.000239 FIRE: 16 18:36:30 -1001.125619 0.000215 FIRE: 17 18:36:30 -1001.125619 0.000187 FIRE: 18 18:36:30 -1001.125619 0.000157 FIRE: 19 18:36:30 -1001.125619 0.000121 FIRE: 20 18:36:30 -1001.125619 0.000080 Optimization terminated successfully. Current function value: 1.024381 Iterations: 194 Function evaluations: 452 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.0243807379534928 Vacancy Formation Energy (unrelaxed): 1.0787167923226662 Unrelaxed Cell Volume: 4346.708057536376 Relaxed Cell Volume: 4339.840331526256 Relaxation Volume: 6.86772601012035 Relaxed Cell Vector: [16.3113852255954, 1.8942150184809897e-05, 16.311385580647787, -6.073223289358665e-06, 9.082093378236088e-06, 16.311383897698775] Unrelaxed Cell Vector: [16.320000112056732, 0.0, 16.320000112056732, 0.0, 0.0, 16.320000112056732] Relaxed Cell: [[ 1.63113852e+01 0.00000000e+00 0.00000000e+00] [ 1.89421502e-05 1.63113856e+01 0.00000000e+00] [-6.07322329e-06 9.08209338e-06 1.63113839e+01]] Unrelaxed Cell: [[16.32000011 0. 0. ] [ 0. 16.32000011 0. ] [ 0. 0. 16.32000011]] Supercell Size: 5 Unrelaxed Cell: [[20.40000014 0. 0. ] [ 0. 20.40000014 0. ] [ 0. 0. 20.40000014]] Unrelaxed Cell Vector: [20.400000140070915, 0.0, 20.400000140070915, 0.0, 0.0, 20.400000140070915] Unrelaxed Cell Energy: -1965.0000000881623 Energy of Unrelaxed Cell With Vacancy: -1965.0000000881623 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:36:32 -1959.991283 0.107907 FIRE: 1 18:36:32 -1959.994116 0.104951 FIRE: 2 18:36:32 -1959.999385 0.099063 FIRE: 3 18:36:32 -1960.006364 0.090293 FIRE: 4 18:36:32 -1960.014129 0.078728 FIRE: 5 18:36:32 -1960.021713 0.064515 FIRE: 6 18:36:32 -1960.028275 0.047927 FIRE: 7 18:36:32 -1960.033243 0.029479 FIRE: 8 18:36:32 -1960.036634 0.025515 FIRE: 9 18:36:32 -1960.038086 0.030242 FIRE: 10 18:36:32 -1960.038182 0.029612 FIRE: 11 18:36:32 -1960.038368 0.028369 FIRE: 12 18:36:32 -1960.038631 0.026541 FIRE: 13 18:36:32 -1960.038955 0.024176 FIRE: 14 18:36:32 -1960.039320 0.021333 FIRE: 15 18:36:32 -1960.039703 0.018092 FIRE: 16 18:36:32 -1960.040082 0.014546 FIRE: 17 18:36:32 -1960.040475 0.010405 FIRE: 18 18:36:32 -1960.040852 0.005908 FIRE: 19 18:36:32 -1960.041182 0.004791 FIRE: 20 18:36:32 -1960.041439 0.005568 FIRE: 21 18:36:32 -1960.041618 0.007805 FIRE: 22 18:36:32 -1960.041739 0.010273 FIRE: 23 18:36:32 -1960.041829 0.010883 FIRE: 24 18:36:32 -1960.041904 0.010805 FIRE: 25 18:36:32 -1960.041956 0.009756 FIRE: 26 18:36:32 -1960.041970 0.009515 FIRE: 27 18:36:32 -1960.041995 0.009039 FIRE: 28 18:36:32 -1960.042030 0.008341 FIRE: 29 18:36:32 -1960.042072 0.007438 FIRE: 30 18:36:32 -1960.042117 0.006354 FIRE: 31 18:36:32 -1960.042161 0.005119 FIRE: 32 18:36:32 -1960.042200 0.003769 FIRE: 33 18:36:32 -1960.042234 0.002192 FIRE: 34 18:36:32 -1960.042258 0.000864 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.024864 Iterations: 247 Function evaluations: 493 Current VFE: 1.0248644001096636 Energy of Supercell: -1965.0000000881623 Unrelaxed Cell Volume: 8489.664174875741 Current Relaxed Cell Volume: 8482.803846009163 Current Relaxation Volume: 6.860328866578129 Current Cell: [[2.03945024e+01 0.00000000e+00 0.00000000e+00] [6.39446264e-05 2.03945037e+01 0.00000000e+00] [3.66215731e-05 4.24885239e-05 2.03945051e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:36:35 -1960.045136 0.002508 FIRE: 1 18:36:35 -1960.045137 0.002390 FIRE: 2 18:36:35 -1960.045141 0.002160 FIRE: 3 18:36:35 -1960.045145 0.001830 FIRE: 4 18:36:35 -1960.045150 0.001417 FIRE: 5 18:36:35 -1960.045154 0.000946 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.024846 Iterations: 286 Function evaluations: 533 Current VFE: 1.024845629142419 Energy of Supercell: -1965.0000000881623 Unrelaxed Cell Volume: 8489.664174875741 Current Relaxed Cell Volume: 8482.794049926535 Current Relaxation Volume: 6.8701249492060015 Current Cell: [[ 2.03944959e+01 0.00000000e+00 0.00000000e+00] [ 1.71258829e-06 2.03944972e+01 0.00000000e+00] [-5.99242670e-07 5.54326105e-07 2.03944945e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:36:38 -1960.045154 0.000948 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.024846 Iterations: 133 Function evaluations: 311 Step Time Energy fmax FIRE: 0 18:36:41 -1960.045154 0.000948 FIRE: 1 18:36:41 -1960.045155 0.000906 FIRE: 2 18:36:41 -1960.045156 0.000823 FIRE: 3 18:36:41 -1960.045157 0.000704 FIRE: 4 18:36:41 -1960.045159 0.000554 FIRE: 5 18:36:41 -1960.045161 0.000382 FIRE: 6 18:36:41 -1960.045162 0.000303 FIRE: 7 18:36:41 -1960.045164 0.000237 FIRE: 8 18:36:41 -1960.045165 0.000177 FIRE: 9 18:36:41 -1960.045166 0.000329 FIRE: 10 18:36:41 -1960.045166 0.000424 FIRE: 11 18:36:41 -1960.045166 0.000429 FIRE: 12 18:36:41 -1960.045166 0.000420 FIRE: 13 18:36:41 -1960.045166 0.000402 FIRE: 14 18:36:41 -1960.045166 0.000375 FIRE: 15 18:36:41 -1960.045166 0.000341 FIRE: 16 18:36:41 -1960.045166 0.000299 FIRE: 17 18:36:41 -1960.045166 0.000252 FIRE: 18 18:36:41 -1960.045166 0.000199 FIRE: 19 18:36:41 -1960.045167 0.000137 FIRE: 20 18:36:41 -1960.045167 0.000066 Optimization terminated successfully. Current function value: 1.024833 Iterations: 213 Function evaluations: 466 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.0248334819104912 Vacancy Formation Energy (unrelaxed): 1.0787167923333527 Unrelaxed Cell Volume: 8489.664174875741 Relaxed Cell Volume: 8482.794049926535 Relaxation Volume: 6.8701249492060015 Relaxed Cell Vector: [20.394489892515747, 1.750094467962586e-06, 20.394491428695567, -6.098659121052599e-07, 5.496640483882869e-07, 20.39449209230066] Unrelaxed Cell Vector: [20.400000140070915, 0.0, 20.400000140070915, 0.0, 0.0, 20.400000140070915] Relaxed Cell: [[ 2.03944899e+01 0.00000000e+00 0.00000000e+00] [ 1.75009447e-06 2.03944914e+01 0.00000000e+00] [-6.09865912e-07 5.49664048e-07 2.03944921e+01]] Unrelaxed Cell: [[20.40000014 0. 0. ] [ 0. 20.40000014 0. ] [ 0. 0. 20.40000014]] Supercell Size: 6 Unrelaxed Cell: [[24.48000017 0. 0. ] [ 0. 24.48000017 0. ] [ 0. 0. 24.48000017]] Unrelaxed Cell Vector: [24.4800001680851, 0.0, 24.4800001680851, 0.0, 0.0, 24.4800001680851] Unrelaxed Cell Energy: -3395.5200001548465 Energy of Unrelaxed Cell With Vacancy: -3395.5200001548465 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:36:45 -3390.511283 0.107907 FIRE: 1 18:36:45 -3390.514116 0.104951 FIRE: 2 18:36:45 -3390.519385 0.099063 FIRE: 3 18:36:45 -3390.526364 0.090293 FIRE: 4 18:36:45 -3390.534129 0.078728 FIRE: 5 18:36:45 -3390.541713 0.064515 FIRE: 6 18:36:45 -3390.548278 0.047928 FIRE: 7 18:36:45 -3390.553251 0.029482 FIRE: 8 18:36:45 -3390.556658 0.025504 FIRE: 9 18:36:45 -3390.558153 0.030247 FIRE: 10 18:36:45 -3390.557938 0.034228 FIRE: 11 18:36:45 -3390.558096 0.033560 FIRE: 12 18:36:45 -3390.558398 0.032237 FIRE: 13 18:36:45 -3390.558824 0.030286 FIRE: 14 18:36:45 -3390.559342 0.027746 FIRE: 15 18:36:45 -3390.559914 0.024670 FIRE: 16 18:36:45 -3390.560500 0.021122 FIRE: 17 18:36:45 -3390.561061 0.017175 FIRE: 18 18:36:45 -3390.561609 0.012457 FIRE: 19 18:36:45 -3390.562084 0.006980 FIRE: 20 18:36:45 -3390.562422 0.003056 FIRE: 21 18:36:45 -3390.562582 0.007203 FIRE: 22 18:36:45 -3390.562583 0.010860 FIRE: 23 18:36:45 -3390.562594 0.010735 FIRE: 24 18:36:45 -3390.562615 0.010487 FIRE: 25 18:36:45 -3390.562646 0.010117 FIRE: 26 18:36:45 -3390.562685 0.009632 FIRE: 27 18:36:45 -3390.562730 0.009036 FIRE: 28 18:36:45 -3390.562780 0.008337 FIRE: 29 18:36:45 -3390.562831 0.007545 FIRE: 30 18:36:45 -3390.562888 0.006572 FIRE: 31 18:36:45 -3390.562947 0.005400 FIRE: 32 18:36:45 -3390.563005 0.004019 FIRE: 33 18:36:45 -3390.563058 0.002446 FIRE: 34 18:36:45 -3390.563102 0.002459 FIRE: 35 18:36:45 -3390.563135 0.003223 FIRE: 36 18:36:45 -3390.563161 0.004176 FIRE: 37 18:36:45 -3390.563186 0.004510 FIRE: 38 18:36:45 -3390.563215 0.004305 FIRE: 39 18:36:45 -3390.563249 0.004230 FIRE: 40 18:36:45 -3390.563282 0.003339 FIRE: 41 18:36:45 -3390.563298 0.001642 FIRE: 42 18:36:45 -3390.563299 0.001596 FIRE: 43 18:36:45 -3390.563301 0.001506 FIRE: 44 18:36:45 -3390.563304 0.001375 FIRE: 45 18:36:45 -3390.563307 0.001207 FIRE: 46 18:36:45 -3390.563310 0.001008 FIRE: 47 18:36:45 -3390.563313 0.000786 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.025013 Iterations: 312 Function evaluations: 587 Current VFE: 1.0250132963446958 Energy of Supercell: -3395.5200001548465 Unrelaxed Cell Volume: 14670.139694185265 Current Relaxed Cell Volume: 14663.265339239399 Current Relaxation Volume: 6.8743549458667985 Current Cell: [[2.44761778e+01 0.00000000e+00 0.00000000e+00] [1.41328749e-05 2.44761732e+01 0.00000000e+00] [4.41101146e-05 8.06693238e-05 2.44761764e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:36:51 -3390.564987 0.000452 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.025013 Iterations: 261 Function evaluations: 505 Step Time Energy fmax FIRE: 0 18:36:55 -3390.564987 0.000452 FIRE: 1 18:36:55 -3390.564987 0.000427 FIRE: 2 18:36:55 -3390.564988 0.000378 FIRE: 3 18:36:55 -3390.564989 0.000309 FIRE: 4 18:36:55 -3390.564990 0.000263 FIRE: 5 18:36:55 -3390.564990 0.000226 FIRE: 6 18:36:55 -3390.564991 0.000190 FIRE: 7 18:36:55 -3390.564992 0.000194 FIRE: 8 18:36:55 -3390.564993 0.000259 FIRE: 9 18:36:55 -3390.564993 0.000279 FIRE: 10 18:36:55 -3390.564994 0.000239 FIRE: 11 18:36:55 -3390.564994 0.000135 FIRE: 12 18:36:55 -3390.564994 0.000097 FIRE: 13 18:36:55 -3390.564994 0.000152 FIRE: 14 18:36:55 -3390.564994 0.000144 FIRE: 15 18:36:55 -3390.564994 0.000128 FIRE: 16 18:36:55 -3390.564995 0.000107 FIRE: 17 18:36:55 -3390.564995 0.000084 FIRE: 18 18:36:55 -3390.564995 0.000062 FIRE: 19 18:36:55 -3390.564995 0.000051 FIRE: 20 18:36:55 -3390.564995 0.000043 Optimization terminated successfully. Current function value: 1.025005 Iterations: 278 Function evaluations: 584 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.025005444621911 Vacancy Formation Energy (unrelaxed): 1.0787167923449488 Unrelaxed Cell Volume: 14670.139694185265 Relaxed Cell Volume: 14663.265339239399 Relaxation Volume: 6.8743549458667985 Relaxed Cell Vector: [24.47617589325025, 2.1526954806311547e-05, 24.476175827756872, -6.346711513565076e-07, 2.702028401471394e-06, 24.476175502496083] Unrelaxed Cell Vector: [24.4800001680851, 0.0, 24.4800001680851, 0.0, 0.0, 24.4800001680851] Relaxed Cell: [[ 2.44761759e+01 0.00000000e+00 0.00000000e+00] [ 2.15269548e-05 2.44761758e+01 0.00000000e+00] [-6.34671151e-07 2.70202840e-06 2.44761755e+01]] Unrelaxed Cell: [[24.48000017 0. 0. ] [ 0. 24.48000017 0. ] [ 0. 0. 24.48000017]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0787167923226662, 1.0787167923333527, 1.0787167923449488] Formation Energy By Size: [1.0243807379534928, 1.0248334819104912, 1.025005444621911] Relaxation Volume By Size: [6.86772601012035, 6.8701249492060015, 6.8743549458667985] [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: [1.07871679 1.07871679] Fitting Results: (array([ 1.07871679e+00, -1.40153146e-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: [1.02438074 1.02483348] Fitting Results: (array([ 1.02530849, -0.05937626]), 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: [6.86772601 6.87012495] Fitting Results: (array([ 6.87264187, -0.31461496]), 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: [1.07871679 1.07871679] Fitting Results: (array([ 1.07871679e+00, -3.44059364e-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: [1.02483348 1.02500544] Fitting Results: (array([ 1.02524166, -0.0510219 ]), 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: [6.87012495 6.87435495] Fitting Results: (array([ 6.88016538, -1.25505395]), 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: [1.07871679 1.07871679 1.07871679] Fitting Results: (array([ 1.07871679e+00, -1.92006765e-09]), array([1.44220232e-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: [1.02438074 1.02483348 1.02500544] Fitting Results: (array([ 1.0252791 , -0.05725176]), array([2.42101682e-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: [6.86772601 6.87012495 6.87435495] Fitting Results: (array([ 6.87595079, -0.55376666]), array([3.06784483e-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: [1.07871679 1.07871679 1.07871679] Fitting Results: (array([ 1.07871679e+00, -1.22840526e-08, 3.59801148e-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: [1.02438074 1.02483348 1.02500544] Fitting Results: (array([ 1.02518766, -0.01478858, -0.14741727]), 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: [6.86772601 6.87012495 6.87435495] Fitting Results: (array([ 6.88624398, -5.33379392, 16.5945754 ]), 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: [1.07871679 1.07871679 1.07871679] Fitting Results: (array([ 1.07871679e+00, -7.39023497e-09, 6.95497846e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.02438074 1.02483348 1.02500544] Fitting Results: (array([ 1.02520338, -0.03483946, -0.28495849]), 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: [6.86772601 6.87012495 6.87435495] Fitting Results: (array([ 6.8844737 , -3.0766909 , 32.07741693]), 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: [1.07871679 1.07871679 1.07871679] Fitting Results: (array([ 1.07871679e+00, -5.78270113e-09, 1.85445870e-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: [1.02438074 1.02483348 1.02500544] Fitting Results: (array([ 1.02521352, -0.04142583, -0.75980644]), 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: [6.86772601 6.87012495 6.87435495] Fitting Results: (array([ 6.88333318, -2.33527188, 85.53045151]), 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: [[1.0787167923445644, 1.0787167923608776], [1.0787167923517391], [1.0787167923740573], [1.0787167923702192], [1.0787167923677456]] Formation Energy Fits By Size: [[1.0253084919637345, 1.0252416571375973], [1.0252790972710144], [1.0251876581389965], [1.0252033843248491], [1.0252135161581708]] Relaxation Volume Fits By Size: [[6.872641868902418, 6.880165380840421], [6.875950792324198], [6.886243979889669], [6.884473703016996], [6.88333317534063]] [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" 1.0787167923608776 "source-unit" "eV" "source-std-uncert-value" 7.851722784846209e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.080000028014183 "source-unit" "angstrom" } "host-b" { "source-value" 4.080000028014183 "source-unit" "angstrom" } "host-c" { "source-value" 4.080000028014183 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.930000000176825 "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" 4.080000028014183 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080000028014183 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080000028014183 "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" [ "Au" ] } } { "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" 1.0252416571375973 "source-unit" "eV" "source-std-uncert-value" 5.456685258085234e-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" 4.080000028014183 "source-unit" "angstrom" } "host-b" { "source-value" 4.080000028014183 "source-unit" "angstrom" } "host-c" { "source-value" 4.080000028014183 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.930000000176825 "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" 4.080000028014183 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080000028014183 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080000028014183 "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" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.880165380840421 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006080936770200786 } "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" 4.080000028014183 "source-unit" "angstrom" } "host-b" { "source-value" 4.080000028014183 "source-unit" "angstrom" } "host-c" { "source-value" 4.080000028014183 "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" [ "Au" ] } } ]