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_Zhou_Johnson_Au__MO_468407568810_004 [4.08005429506] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.32021718 0. 0. ] [ 0. 16.32021718 0. ] [ 0. 0. 16.32021718]] Unrelaxed Cell Vector: [16.32021718024, 0.0, 16.32021718024, 0.0, 0.0, 16.32021718024] Unrelaxed Cell Energy: -1006.08133645 Energy of Unrelaxed Cell With Vacancy: -1006.08133645 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:43:18 -1001.074494 0.1792 FIRE: 1 13:43:18 -1001.078865 0.1726 FIRE: 2 13:43:18 -1001.087764 0.1597 FIRE: 3 13:43:18 -1001.099617 0.1405 FIRE: 4 13:43:18 -1001.112807 0.1157 FIRE: 5 13:43:18 -1001.125552 0.0860 FIRE: 6 13:43:18 -1001.136160 0.0525 FIRE: 7 13:43:18 -1001.143363 0.0292 FIRE: 8 13:43:18 -1001.146829 0.0234 FIRE: 9 13:43:18 -1001.146194 0.0520 FIRE: 10 13:43:18 -1001.146380 0.0509 FIRE: 11 13:43:18 -1001.146738 0.0487 FIRE: 12 13:43:18 -1001.147239 0.0454 FIRE: 13 13:43:18 -1001.147850 0.0412 FIRE: 14 13:43:18 -1001.148515 0.0361 FIRE: 15 13:43:18 -1001.149189 0.0303 FIRE: 16 13:43:18 -1001.149823 0.0239 FIRE: 17 13:43:18 -1001.150434 0.0164 FIRE: 18 13:43:18 -1001.150918 0.0078 FIRE: 19 13:43:18 -1001.151191 0.0039 FIRE: 20 13:43:18 -1001.151193 0.0105 FIRE: 21 13:43:18 -1001.151197 0.0104 FIRE: 22 13:43:18 -1001.151205 0.0101 FIRE: 23 13:43:18 -1001.151216 0.0098 FIRE: 24 13:43:18 -1001.151230 0.0093 FIRE: 25 13:43:18 -1001.151246 0.0088 FIRE: 26 13:43:18 -1001.151264 0.0081 FIRE: 27 13:43:18 -1001.151283 0.0074 FIRE: 28 13:43:18 -1001.151304 0.0065 FIRE: 29 13:43:18 -1001.151325 0.0054 FIRE: 30 13:43:18 -1001.151352 0.0040 FIRE: 31 13:43:18 -1001.151371 0.0026 FIRE: 32 13:43:18 -1001.151384 0.0015 FIRE: 33 13:43:18 -1001.151390 0.0016 FIRE: 34 13:43:18 -1001.151389 0.0023 FIRE: 35 13:43:18 -1001.151390 0.0022 FIRE: 36 13:43:18 -1001.151391 0.0022 FIRE: 37 13:43:18 -1001.151392 0.0021 FIRE: 38 13:43:18 -1001.151393 0.0020 FIRE: 39 13:43:18 -1001.151395 0.0019 FIRE: 40 13:43:18 -1001.151396 0.0017 FIRE: 41 13:43:18 -1001.151398 0.0016 FIRE: 42 13:43:18 -1001.151401 0.0015 FIRE: 43 13:43:18 -1001.151403 0.0013 FIRE: 44 13:43:18 -1001.151405 0.0010 FIRE: 45 13:43:18 -1001.151407 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993126 Iterations: 434 Function evaluations: 803 Current VFE: 0.993126001471 Energy of Supercell: -1006.08133645 Unrelaxed Cell Volume: 4346.88150323 Current Relaxed Cell Volume: 4339.39377237 Current Relaxation Volume: 7.48773085906 Current Cell: [[1.63113377e+01 0.00000000e+00 0.00000000e+00] [3.47118422e-05 1.63097894e+01 0.00000000e+00] [7.78647976e-05 2.77462104e-05 1.63113959e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:43:26 -1001.158205 0.0026 FIRE: 1 13:43:26 -1001.158205 0.0025 FIRE: 2 13:43:26 -1001.158206 0.0022 FIRE: 3 13:43:26 -1001.158208 0.0018 FIRE: 4 13:43:26 -1001.158209 0.0013 FIRE: 5 13:43:26 -1001.158211 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993117 Iterations: 228 Function evaluations: 464 Current VFE: 0.99311664844 Energy of Supercell: -1006.08133645 Unrelaxed Cell Volume: 4346.88150323 Current Relaxed Cell Volume: 4339.38623734 Current Relaxation Volume: 7.4952658884 Current Cell: [[1.63113752e+01 0.00000000e+00 0.00000000e+00] [3.47565625e-05 1.63097250e+01 0.00000000e+00] [7.83315018e-05 2.78442307e-05 1.63113945e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 13:43:31 -1001.158215 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993117 Iterations: 343 Function evaluations: 681 Step Time Energy fmax FIRE: 0 13:43:37 -1001.158215 0.0008 FIRE: 1 13:43:37 -1001.158213 0.0008 FIRE: 2 13:43:37 -1001.158213 0.0007 FIRE: 3 13:43:37 -1001.158212 0.0006 FIRE: 4 13:43:37 -1001.158213 0.0005 FIRE: 5 13:43:37 -1001.158214 0.0004 FIRE: 6 13:43:37 -1001.158214 0.0003 FIRE: 7 13:43:37 -1001.158215 0.0003 FIRE: 8 13:43:37 -1001.158216 0.0002 FIRE: 9 13:43:37 -1001.158218 0.0002 FIRE: 10 13:43:37 -1001.158218 0.0002 FIRE: 11 13:43:37 -1001.158218 0.0002 FIRE: 12 13:43:37 -1001.158218 0.0002 FIRE: 13 13:43:37 -1001.158218 0.0002 FIRE: 14 13:43:37 -1001.158218 0.0001 FIRE: 15 13:43:37 -1001.158218 0.0001 FIRE: 16 13:43:37 -1001.158218 0.0001 FIRE: 17 13:43:37 -1001.158218 0.0001 FIRE: 18 13:43:37 -1001.158218 0.0001 FIRE: 19 13:43:38 -1001.158218 0.0000 Optimization terminated successfully. Current function value: 0.993111 Iterations: 282 Function evaluations: 619 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.993110577664 Vacancy Formation Energy (unrelaxed): 1.07683717724 Unrelaxed Cell Volume: 4346.88150323 Relaxed Cell Volume: 4339.38623734 Relaxation Volume: 7.4952658884 Relaxed Cell Vector: [16.311479908688536, 3.5419351113107455e-05, 16.309477078327372, 7.781360767901995e-05, 2.8083410377857488e-05, 16.311501606165766] Unrelaxed Cell Vector: [16.32021718024, 0.0, 16.32021718024, 0.0, 0.0, 16.32021718024] Relaxed Cell: [[1.63114799e+01 0.00000000e+00 0.00000000e+00] [3.54193511e-05 1.63094771e+01 0.00000000e+00] [7.78136077e-05 2.80834104e-05 1.63115016e+01]] Unrelaxed Cell: [[16.32021718 0. 0. ] [ 0. 16.32021718 0. ] [ 0. 0. 16.32021718]] Supercell Size: 5 Unrelaxed Cell: [[20.40027148 0. 0. ] [ 0. 20.40027148 0. ] [ 0. 0. 20.40027148]] Unrelaxed Cell Vector: [20.400271475300002, 0.0, 20.400271475300002, 0.0, 0.0, 20.400271475300002] Unrelaxed Cell Energy: -1965.00261025 Energy of Unrelaxed Cell With Vacancy: -1965.00261025 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:43:43 -1959.995768 0.1792 FIRE: 1 13:43:43 -1959.999932 0.1726 FIRE: 2 13:43:43 -1960.008596 0.1597 FIRE: 3 13:43:43 -1960.020420 0.1405 FIRE: 4 13:43:43 -1960.033618 0.1157 FIRE: 5 13:43:43 -1960.046400 0.0860 FIRE: 6 13:43:43 -1960.057085 0.0526 FIRE: 7 13:43:43 -1960.064428 0.0295 FIRE: 8 13:43:43 -1960.068167 0.0230 FIRE: 9 13:43:43 -1960.068026 0.0519 FIRE: 10 13:43:43 -1960.068229 0.0507 FIRE: 11 13:43:43 -1960.068633 0.0485 FIRE: 12 13:43:43 -1960.069197 0.0452 FIRE: 13 13:43:43 -1960.069869 0.0409 FIRE: 14 13:43:43 -1960.070614 0.0358 FIRE: 15 13:43:43 -1960.071380 0.0300 FIRE: 16 13:43:43 -1960.072122 0.0236 FIRE: 17 13:43:43 -1960.072868 0.0160 FIRE: 18 13:43:43 -1960.073518 0.0074 FIRE: 19 13:43:43 -1960.073983 0.0050 FIRE: 20 13:43:43 -1960.074197 0.0108 FIRE: 21 13:43:43 -1960.074205 0.0181 FIRE: 22 13:43:43 -1960.074219 0.0179 FIRE: 23 13:43:43 -1960.074245 0.0174 FIRE: 24 13:43:43 -1960.074284 0.0168 FIRE: 25 13:43:43 -1960.074332 0.0159 FIRE: 26 13:43:43 -1960.074388 0.0148 FIRE: 27 13:43:43 -1960.074460 0.0135 FIRE: 28 13:43:43 -1960.074524 0.0120 FIRE: 29 13:43:43 -1960.074594 0.0103 FIRE: 30 13:43:43 -1960.074668 0.0082 FIRE: 31 13:43:43 -1960.074739 0.0058 FIRE: 32 13:43:43 -1960.074813 0.0030 FIRE: 33 13:43:43 -1960.074861 0.0026 FIRE: 34 13:43:43 -1960.074885 0.0027 FIRE: 35 13:43:43 -1960.074902 0.0049 FIRE: 36 13:43:43 -1960.074920 0.0064 FIRE: 37 13:43:43 -1960.074935 0.0069 FIRE: 38 13:43:43 -1960.074947 0.0064 FIRE: 39 13:43:43 -1960.074970 0.0047 FIRE: 40 13:43:43 -1960.074961 0.0021 FIRE: 41 13:43:43 -1960.074963 0.0021 FIRE: 42 13:43:43 -1960.074966 0.0020 FIRE: 43 13:43:44 -1960.074970 0.0019 FIRE: 44 13:43:44 -1960.074975 0.0017 FIRE: 45 13:43:44 -1960.074980 0.0016 FIRE: 46 13:43:44 -1960.074986 0.0013 FIRE: 47 13:43:44 -1960.074990 0.0011 FIRE: 48 13:43:44 -1960.074995 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993980 Iterations: 208 Function evaluations: 450 Current VFE: 0.993980265894 Energy of Supercell: -1965.00261025 Unrelaxed Cell Volume: 8490.00293599 Current Relaxed Cell Volume: 8482.57906216 Current Relaxation Volume: 7.42387383022 Current Cell: [[2.03943212e+01 0.00000000e+00 0.00000000e+00] [1.10886823e-04 2.03943250e+01 0.00000000e+00] [1.51378455e-05 1.96989933e-06 2.03943245e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:43:51 -1960.078625 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993980 Iterations: 190 Function evaluations: 391 Step Time Energy fmax FIRE: 0 13:43:58 -1960.078625 0.0007 FIRE: 1 13:43:58 -1960.078625 0.0006 FIRE: 2 13:43:58 -1960.078626 0.0006 FIRE: 3 13:43:58 -1960.078627 0.0005 FIRE: 4 13:43:58 -1960.078629 0.0004 FIRE: 5 13:43:58 -1960.078630 0.0004 FIRE: 6 13:43:58 -1960.078631 0.0004 FIRE: 7 13:43:58 -1960.078633 0.0004 FIRE: 8 13:43:58 -1960.078634 0.0005 FIRE: 9 13:43:58 -1960.078635 0.0005 FIRE: 10 13:43:58 -1960.078636 0.0004 FIRE: 11 13:43:58 -1960.078642 0.0002 FIRE: 12 13:43:58 -1960.078641 0.0002 FIRE: 13 13:43:58 -1960.078641 0.0001 FIRE: 14 13:43:58 -1960.078638 0.0001 FIRE: 15 13:43:58 -1960.078637 0.0001 FIRE: 16 13:43:58 -1960.078636 0.0001 FIRE: 17 13:43:58 -1960.078636 0.0001 FIRE: 18 13:43:58 -1960.078636 0.0001 FIRE: 19 13:43:58 -1960.078636 0.0000 Optimization terminated successfully. Current function value: 0.993956 Iterations: 326 Function evaluations: 664 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.993956331648 Vacancy Formation Energy (unrelaxed): 1.07683717724 Unrelaxed Cell Volume: 8490.00293599 Relaxed Cell Volume: 8482.57906216 Relaxation Volume: 7.42387383022 Relaxed Cell Vector: [20.394221222097322, 0.00011343323281047795, 20.39422118373085, 1.4980998382755987e-05, 2.0142871352143416e-06, 20.393879253279465] Unrelaxed Cell Vector: [20.400271475300002, 0.0, 20.400271475300002, 0.0, 0.0, 20.400271475300002] Relaxed Cell: [[2.03942212e+01 0.00000000e+00 0.00000000e+00] [1.13433233e-04 2.03942212e+01 0.00000000e+00] [1.49809984e-05 2.01428714e-06 2.03938793e+01]] Unrelaxed Cell: [[20.40027148 0. 0. ] [ 0. 20.40027148 0. ] [ 0. 0. 20.40027148]] Supercell Size: 6 Unrelaxed Cell: [[24.48032577 0. 0. ] [ 0. 24.48032577 0. ] [ 0. 0. 24.48032577]] Unrelaxed Cell Vector: [24.48032577036, 0.0, 24.48032577036, 0.0, 0.0, 24.48032577036] Unrelaxed Cell Energy: -3395.5245105 Energy of Unrelaxed Cell With Vacancy: -3395.5245105 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:44:12 -3390.517668 0.1792 FIRE: 1 13:44:12 -3390.521758 0.1726 FIRE: 2 13:44:12 -3390.530123 0.1597 FIRE: 3 13:44:12 -3390.541785 0.1405 FIRE: 4 13:44:12 -3390.554954 0.1157 FIRE: 5 13:44:12 -3390.567664 0.0860 FIRE: 6 13:44:12 -3390.578266 0.0526 FIRE: 7 13:44:12 -3390.585602 0.0295 FIRE: 8 13:44:12 -3390.589353 0.0230 FIRE: 9 13:44:12 -3390.589276 0.0519 FIRE: 10 13:44:12 -3390.589485 0.0507 FIRE: 11 13:44:12 -3390.589892 0.0485 FIRE: 12 13:44:13 -3390.590469 0.0452 FIRE: 13 13:44:13 -3390.591166 0.0409 FIRE: 14 13:44:13 -3390.591951 0.0358 FIRE: 15 13:44:13 -3390.592756 0.0300 FIRE: 16 13:44:13 -3390.593549 0.0235 FIRE: 17 13:44:13 -3390.594338 0.0160 FIRE: 18 13:44:13 -3390.595056 0.0075 FIRE: 19 13:44:13 -3390.595590 0.0055 FIRE: 20 13:44:13 -3390.595929 0.0107 FIRE: 21 13:44:13 -3390.596060 0.0182 FIRE: 22 13:44:13 -3390.596087 0.0179 FIRE: 23 13:44:13 -3390.596118 0.0175 FIRE: 24 13:44:13 -3390.596162 0.0168 FIRE: 25 13:44:13 -3390.596218 0.0159 FIRE: 26 13:44:13 -3390.596296 0.0148 FIRE: 27 13:44:13 -3390.596369 0.0136 FIRE: 28 13:44:13 -3390.596470 0.0121 FIRE: 29 13:44:13 -3390.596564 0.0104 FIRE: 30 13:44:13 -3390.596689 0.0084 FIRE: 31 13:44:13 -3390.596788 0.0060 FIRE: 32 13:44:13 -3390.596909 0.0033 FIRE: 33 13:44:13 -3390.597012 0.0030 FIRE: 34 13:44:13 -3390.597112 0.0031 FIRE: 35 13:44:13 -3390.597212 0.0044 FIRE: 36 13:44:13 -3390.597300 0.0059 FIRE: 37 13:44:13 -3390.597394 0.0065 FIRE: 38 13:44:13 -3390.597491 0.0058 FIRE: 39 13:44:13 -3390.597559 0.0038 FIRE: 40 13:44:13 -3390.597592 0.0014 FIRE: 41 13:44:13 -3390.597592 0.0013 FIRE: 42 13:44:13 -3390.597594 0.0013 FIRE: 43 13:44:13 -3390.597585 0.0011 FIRE: 44 13:44:13 -3390.597588 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.994655 Iterations: 265 Function evaluations: 527 Current VFE: 0.994655079586 Energy of Supercell: -3395.5245105 Unrelaxed Cell Volume: 14670.7250734 Current Relaxed Cell Volume: 14662.5377424 Current Relaxation Volume: 8.18733097017 Current Cell: [[2.44762947e+01 0.00000000e+00 0.00000000e+00] [1.35925849e-04 2.44762867e+01 0.00000000e+00] [1.06570968e-04 5.14181242e-05 2.44747316e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:44:28 -3390.599850 0.0011 FIRE: 1 13:44:28 -3390.599850 0.0011 FIRE: 2 13:44:28 -3390.599852 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.994652 Iterations: 433 Function evaluations: 828 Current VFE: 0.994652046427 Energy of Supercell: -3395.5245105 Unrelaxed Cell Volume: 14670.7250734 Current Relaxed Cell Volume: 14662.5632487 Current Relaxation Volume: 8.16182466913 Current Cell: [[2.44763146e+01 0.00000000e+00 0.00000000e+00] [1.51740205e-04 2.44762979e+01 0.00000000e+00] [1.05650266e-04 4.97617801e-05 2.44747431e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 13:44:50 -3390.599853 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.994652 Iterations: 181 Function evaluations: 408 Step Time Energy fmax FIRE: 0 13:45:00 -3390.599853 0.0009 FIRE: 1 13:45:00 -3390.599853 0.0009 FIRE: 2 13:45:00 -3390.599854 0.0008 FIRE: 3 13:45:00 -3390.599856 0.0006 FIRE: 4 13:45:00 -3390.599861 0.0005 FIRE: 5 13:45:00 -3390.599863 0.0004 FIRE: 6 13:45:00 -3390.599867 0.0004 FIRE: 7 13:45:00 -3390.599868 0.0004 FIRE: 8 13:45:00 -3390.599871 0.0004 FIRE: 9 13:45:00 -3390.599876 0.0003 FIRE: 10 13:45:00 -3390.599880 0.0003 FIRE: 11 13:45:00 -3390.599882 0.0002 FIRE: 12 13:45:00 -3390.599887 0.0004 FIRE: 13 13:45:00 -3390.599893 0.0005 FIRE: 14 13:45:00 -3390.599894 0.0005 FIRE: 15 13:45:00 -3390.599894 0.0004 FIRE: 16 13:45:00 -3390.599894 0.0004 FIRE: 17 13:45:00 -3390.599894 0.0003 FIRE: 18 13:45:00 -3390.599894 0.0002 FIRE: 19 13:45:00 -3390.599895 0.0001 Optimization terminated successfully. Current function value: 0.994605 Iterations: 273 Function evaluations: 586 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.994605313631 Vacancy Formation Energy (unrelaxed): 1.07683717723 Unrelaxed Cell Volume: 14670.7250734 Relaxed Cell Volume: 14662.5632487 Relaxation Volume: 8.16182466913 Relaxed Cell Vector: [24.476345951467515, 0.00015264257118445578, 24.476476614317633, 0.00010601842956121861, 4.991275029125005e-05, 24.474677180530705] Unrelaxed Cell Vector: [24.48032577036, 0.0, 24.48032577036, 0.0, 0.0, 24.48032577036] Relaxed Cell: [[2.44763460e+01 0.00000000e+00 0.00000000e+00] [1.52642571e-04 2.44764766e+01 0.00000000e+00] [1.06018430e-04 4.99127503e-05 2.44746772e+01]] Unrelaxed Cell: [[24.48032577 0. 0. ] [ 0. 24.48032577 0. ] [ 0. 0. 24.48032577]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.076837177237394, 1.076837177237394, 1.0768371772296632] Formation Energy By Size: [0.9931105776641971, 0.9939563316484055, 0.9946053136309274] Relaxation Volume By Size: [7.495265888400354, 7.423873830217417, 8.16182466913233] [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: [1.07683718 1.07683718] Fitting Results: (array([ 1.07683718e+00, -4.90653893e-18]), 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: [0.99311058 0.99395633] Fitting Results: (array([ 0.99484368, -0.11091856]), 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: [7.49526589 7.42387383] Fitting Results: (array([7.34897069, 9.36289288]), 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: [1.07683718 1.07683718] Fitting Results: (array([1.07683718e+00, 2.29366698e-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: [0.99395633 0.99460531] Fitting Results: (array([ 0.99549677, -0.19255509]), 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: [7.42387383 8.16182467] Fitting Results: (array([ 9.1754934 , -218.95244671]), 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: [1.07683718 1.07683718 1.07683718] Fitting Results: (array([1.07683718e+00, 5.83270380e-10]), array([1.82500847e-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: [0.99311058 0.99395633 0.99460531] Fitting Results: (array([ 0.99513092, -0.13167856]), array([2.31175229e-08]), 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: [7.49526589 7.42387383 8.16182467] Fitting Results: (array([ 8.1522955 , -48.69722668]), array([0.18081827]), 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: [1.07683718 1.07683718 1.07683718] Fitting Results: (array([ 1.07683718e+00, 1.22418628e-08, -4.04745373e-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: [0.99311058 0.99395633 0.99460531] Fitting Results: (array([ 0.99602444, -0.54661763, 1.44052267]), 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: [7.49526589 7.42387383 8.16182467] Fitting Results: (array([ 10.65122699, -1209.1696827 , 4028.7526889 ]), 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: [1.07683718 1.07683718 1.07683718] Fitting Results: (array([ 1.07683718e+00, 6.73673855e-09, -7.82375309e-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: [0.99311058 0.99395633 0.99460531] Fitting Results: (array([ 0.99587076, -0.35068564, 2.78453924]), 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: [7.49526589 7.42387383 8.16182467] Fitting Results: (array([ 10.22144753, -661.200867 , 7787.60387485]), 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: [1.07683718 1.07683718 1.07683718] Fitting Results: (array([ 1.07683718e+00, 4.92840111e-09, -2.08610667e-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: [0.99311058 0.99395633 0.99460531] Fitting Results: (array([ 0.99577176, -0.2863254 , 7.42462834]), 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: [7.49526589 7.42387383 8.16182467] Fitting Results: (array([ 9.94455560e+00, -4.81202656e+02, 2.07646793e+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([1.0768371772373933, 1.0768371772190446]) list([1.0768371772293235]) list([1.0768371772042187]) list([1.0768371772085366]) list([1.0768371772113177])] Formation Energy Fits By Size: [list([0.9948436800908532, 0.9954967723981282]) list([0.9951309172814012]) list([0.9960244363814892]) list([0.9958707642378393]) list([0.9957717586327696])] Relaxation Volume Fits By Size: [list([7.3489706872058065, 9.175493403905563]) list([8.15229549714857]) list([10.651226989583503]) list([10.221447526291337]) list([9.944555600410718])] [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" 1.0768371772190446 "source-unit" "eV" "source-std-uncert-value" 4.6732795908612914e-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" 4.08005429506 "source-unit" "angstrom" } "host-b" { "source-value" 4.08005429506 "source-unit" "angstrom" } "host-c" { "source-value" 4.08005429506 "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" 3.9300052204873257 "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" 4.08005429506 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08005429506 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08005429506 "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" 0.9954967723981282 "source-unit" "eV" "source-std-uncert-value" 0.0005297293965317101 } "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" 4.08005429506 "source-unit" "angstrom" } "host-b" { "source-value" 4.08005429506 "source-unit" "angstrom" } "host-c" { "source-value" 4.08005429506 "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" 3.9300052204873257 "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" 4.08005429506 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08005429506 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08005429506 "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" 9.175493403905563 "source-unit" "angstrom^3" "source-std-uncert-value" 1.4782584144491924 } "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" 4.08005429506 "source-unit" "angstrom" } "host-b" { "source-value" 4.08005429506 "source-unit" "angstrom" } "host-c" { "source-value" 4.08005429506 "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" ] } } ]