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: Ni fcc EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 [3.5196185708045964] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.07847428 0. 0. ] [ 0. 14.07847428 0. ] [ 0. 0. 14.07847428]] Unrelaxed Cell Vector: [14.078474283218386, 0.0, 14.078474283218386, 0.0, 0.0, 14.078474283218386] Unrelaxed Cell Energy: -1139.1993284915102 Energy of Unrelaxed Cell With Vacancy: -1139.1993284915102 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:04:12 -1132.981493 0.314444 FIRE: 1 16:04:12 -1132.993910 0.279249 FIRE: 2 16:04:12 -1133.013134 0.213182 FIRE: 3 16:04:12 -1133.030833 0.124532 FIRE: 4 16:04:12 -1133.040294 0.056924 FIRE: 5 16:04:12 -1133.040530 0.063482 FIRE: 6 16:04:12 -1133.040956 0.060765 FIRE: 7 16:04:12 -1133.041747 0.055435 FIRE: 8 16:04:12 -1133.042792 0.047701 FIRE: 9 16:04:12 -1133.043946 0.040025 FIRE: 10 16:04:12 -1133.045054 0.032474 FIRE: 11 16:04:12 -1133.045974 0.024091 FIRE: 12 16:04:12 -1133.046609 0.015272 FIRE: 13 16:04:12 -1133.046948 0.013338 FIRE: 14 16:04:12 -1133.046985 0.025878 FIRE: 15 16:04:12 -1133.047002 0.025580 FIRE: 16 16:04:13 -1133.047034 0.024988 FIRE: 17 16:04:13 -1133.047081 0.024110 FIRE: 18 16:04:13 -1133.047139 0.022959 FIRE: 19 16:04:13 -1133.047207 0.021552 FIRE: 20 16:04:13 -1133.047281 0.019911 FIRE: 21 16:04:13 -1133.047358 0.018060 FIRE: 22 16:04:13 -1133.047443 0.015808 FIRE: 23 16:04:13 -1133.047532 0.013123 FIRE: 24 16:04:13 -1133.047619 0.010005 FIRE: 25 16:04:13 -1133.047697 0.006517 FIRE: 26 16:04:13 -1133.047763 0.006609 FIRE: 27 16:04:13 -1133.047816 0.007639 FIRE: 28 16:04:13 -1133.047862 0.008526 FIRE: 29 16:04:13 -1133.047911 0.008562 FIRE: 30 16:04:13 -1133.047967 0.007533 FIRE: 31 16:04:13 -1133.048026 0.006871 FIRE: 32 16:04:13 -1133.048066 0.004985 FIRE: 33 16:04:13 -1133.048059 0.002735 FIRE: 34 16:04:13 -1133.048060 0.002682 FIRE: 35 16:04:13 -1133.048062 0.002577 FIRE: 36 16:04:13 -1133.048065 0.002425 FIRE: 37 16:04:13 -1133.048068 0.002230 FIRE: 38 16:04:13 -1133.048072 0.001997 FIRE: 39 16:04:13 -1133.048076 0.001737 FIRE: 40 16:04:13 -1133.048079 0.001460 FIRE: 41 16:04:13 -1133.048083 0.001338 FIRE: 42 16:04:13 -1133.048086 0.001157 FIRE: 43 16:04:13 -1133.048089 0.000981 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.700758 Iterations: 301 Function evaluations: 581 Current VFE: 1.7007576211358355 Energy of Supercell: -1139.1993284915102 Unrelaxed Cell Volume: 2790.402006745089 Current Relaxed Cell Volume: 2788.846922673896 Current Relaxation Volume: 1.5550840711925957 Current Cell: [[1.40758585e+01 0.00000000e+00 0.00000000e+00] [4.47681209e-08 1.40758588e+01 0.00000000e+00] [2.02016440e-05 1.23679582e-05 1.40758583e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:04:35 -1133.048573 0.001068 FIRE: 1 16:04:35 -1133.048574 0.000971 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.700757 Iterations: 208 Function evaluations: 411 Current VFE: 1.7007570017888156 Energy of Supercell: -1139.1993284915102 Unrelaxed Cell Volume: 2790.402006745089 Current Relaxed Cell Volume: 2788.846846011365 Current Relaxation Volume: 1.5551607337238238 Current Cell: [[1.40758583e+01 0.00000000e+00 0.00000000e+00] [8.89257076e-08 1.40758582e+01 0.00000000e+00] [2.14617919e-07 8.23041436e-09 1.40758586e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:04:48 -1133.048574 0.000971 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.700757 Iterations: 93 Function evaluations: 249 Step Time Energy fmax FIRE: 0 16:04:56 -1133.048574 0.000971 FIRE: 1 16:04:56 -1133.048575 0.000885 FIRE: 2 16:04:56 -1133.048575 0.000725 FIRE: 3 16:04:56 -1133.048576 0.000511 FIRE: 4 16:04:56 -1133.048577 0.000363 FIRE: 5 16:04:56 -1133.048577 0.000366 FIRE: 6 16:04:56 -1133.048578 0.000305 FIRE: 7 16:04:56 -1133.048578 0.000278 FIRE: 8 16:04:56 -1133.048578 0.000252 FIRE: 9 16:04:56 -1133.048578 0.000243 FIRE: 10 16:04:56 -1133.048578 0.000229 FIRE: 11 16:04:56 -1133.048578 0.000210 FIRE: 12 16:04:56 -1133.048578 0.000186 FIRE: 13 16:04:56 -1133.048578 0.000157 FIRE: 14 16:04:56 -1133.048578 0.000126 FIRE: 15 16:04:56 -1133.048578 0.000093 FIRE: 16 16:04:56 -1133.048578 0.000081 FIRE: 17 16:04:57 -1133.048578 0.000077 FIRE: 18 16:04:57 -1133.048578 0.000106 FIRE: 19 16:04:57 -1133.048578 0.000104 FIRE: 20 16:04:57 -1133.048578 0.000101 Optimization terminated successfully. Current function value: 1.700753 Iterations: 201 Function evaluations: 471 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.7007528769320288 Vacancy Formation Energy (unrelaxed): 1.767837974020722 Unrelaxed Cell Volume: 2790.402006745089 Relaxed Cell Volume: 2788.846846011365 Relaxation Volume: 1.5551607337238238 Relaxed Cell Vector: [14.075861186394913, 9.102489917587934e-08, 14.075860397122007, 2.098118494575792e-07, 8.372197109715884e-09, 14.075860811061851] Unrelaxed Cell Vector: [14.078474283218386, 0.0, 14.078474283218386, 0.0, 0.0, 14.078474283218386] Relaxed Cell: [[1.40758612e+01 0.00000000e+00 0.00000000e+00] [9.10248992e-08 1.40758604e+01 0.00000000e+00] [2.09811849e-07 8.37219711e-09 1.40758608e+01]] Unrelaxed Cell: [[14.07847428 0. 0. ] [ 0. 14.07847428 0. ] [ 0. 0. 14.07847428]] Supercell Size: 5 Unrelaxed Cell: [[17.59809285 0. 0. ] [ 0. 17.59809285 0. ] [ 0. 0. 17.59809285]] Unrelaxed Cell Vector: [17.598092854022983, 0.0, 17.598092854022983, 0.0, 0.0, 17.598092854022983] Unrelaxed Cell Energy: -2224.9986884590107 Energy of Unrelaxed Cell With Vacancy: -2224.9986884590107 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:05:09 -2218.780853 0.314444 FIRE: 1 16:05:09 -2218.793270 0.279249 FIRE: 2 16:05:09 -2218.812494 0.213182 FIRE: 3 16:05:09 -2218.830193 0.124532 FIRE: 4 16:05:09 -2218.839654 0.056923 FIRE: 5 16:05:09 -2218.839890 0.063483 FIRE: 6 16:05:09 -2218.840316 0.060766 FIRE: 7 16:05:09 -2218.841108 0.055436 FIRE: 8 16:05:09 -2218.842153 0.047702 FIRE: 9 16:05:09 -2218.843308 0.040034 FIRE: 10 16:05:09 -2218.844416 0.032485 FIRE: 11 16:05:10 -2218.845337 0.024103 FIRE: 12 16:05:10 -2218.845972 0.015284 FIRE: 13 16:05:10 -2218.846310 0.013339 FIRE: 14 16:05:10 -2218.846344 0.025879 FIRE: 15 16:05:10 -2218.846361 0.025581 FIRE: 16 16:05:10 -2218.846393 0.024988 FIRE: 17 16:05:10 -2218.846440 0.024110 FIRE: 18 16:05:10 -2218.846499 0.022959 FIRE: 19 16:05:10 -2218.846568 0.021553 FIRE: 20 16:05:10 -2218.846643 0.019912 FIRE: 21 16:05:10 -2218.846721 0.018063 FIRE: 22 16:05:10 -2218.846808 0.015813 FIRE: 23 16:05:10 -2218.846899 0.013134 FIRE: 24 16:05:10 -2218.846990 0.010029 FIRE: 25 16:05:10 -2218.847076 0.006562 FIRE: 26 16:05:10 -2218.847152 0.006659 FIRE: 27 16:05:10 -2218.847219 0.007656 FIRE: 28 16:05:10 -2218.847282 0.008576 FIRE: 29 16:05:10 -2218.847352 0.008697 FIRE: 30 16:05:10 -2218.847434 0.007761 FIRE: 31 16:05:10 -2218.847523 0.006764 FIRE: 32 16:05:10 -2218.847597 0.004800 FIRE: 33 16:05:10 -2218.847626 0.001890 FIRE: 34 16:05:10 -2218.847627 0.001844 FIRE: 35 16:05:10 -2218.847629 0.001755 FIRE: 36 16:05:10 -2218.847633 0.001624 FIRE: 37 16:05:10 -2218.847636 0.001458 FIRE: 38 16:05:10 -2218.847641 0.001272 FIRE: 39 16:05:10 -2218.847645 0.001202 FIRE: 40 16:05:10 -2218.847649 0.001109 FIRE: 41 16:05:10 -2218.847653 0.000973 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.700790 Iterations: 303 Function evaluations: 560 Current VFE: 1.7007901721717644 Energy of Supercell: -2224.9986884590107 Unrelaxed Cell Volume: 5450.003919424005 Current Relaxed Cell Volume: 5448.451656208292 Current Relaxation Volume: 1.5522632157135376 Current Cell: [[ 1.75964217e+01 0.00000000e+00 0.00000000e+00] [-1.29963820e-06 1.75964221e+01 0.00000000e+00] [ 5.30307876e-06 1.58075675e-06 1.75964219e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:05:30 -2218.847901 0.000997 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.700790 Iterations: 121 Function evaluations: 282 Step Time Energy fmax FIRE: 0 16:05:40 -2218.847901 0.000997 FIRE: 1 16:05:40 -2218.847902 0.000933 FIRE: 2 16:05:40 -2218.847904 0.000809 FIRE: 3 16:05:40 -2218.847907 0.000689 FIRE: 4 16:05:40 -2218.847911 0.000610 FIRE: 5 16:05:40 -2218.847914 0.000502 FIRE: 6 16:05:40 -2218.847916 0.000365 FIRE: 7 16:05:40 -2218.847918 0.000227 FIRE: 8 16:05:40 -2218.847919 0.000380 FIRE: 9 16:05:40 -2218.847919 0.000468 FIRE: 10 16:05:40 -2218.847919 0.000458 FIRE: 11 16:05:40 -2218.847919 0.000437 FIRE: 12 16:05:40 -2218.847920 0.000407 FIRE: 13 16:05:40 -2218.847920 0.000369 FIRE: 14 16:05:40 -2218.847920 0.000325 FIRE: 15 16:05:40 -2218.847920 0.000275 FIRE: 16 16:05:40 -2218.847920 0.000222 FIRE: 17 16:05:40 -2218.847920 0.000169 FIRE: 18 16:05:40 -2218.847920 0.000121 FIRE: 19 16:05:40 -2218.847921 0.000059 FIRE: 20 16:05:40 -2218.847921 0.000067 Optimization terminated successfully. Current function value: 1.700770 Iterations: 188 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.7007704835127697 Vacancy Formation Energy (unrelaxed): 1.7678379740032142 Unrelaxed Cell Volume: 5450.003919424005 Relaxed Cell Volume: 5448.451656208292 Relaxation Volume: 1.5522632157135376 Relaxed Cell Vector: [17.596422471783697, -1.3380335397734382e-06, 17.59642265762328, 5.106747156612591e-06, 1.6273496784131755e-06, 17.5964220882444] Unrelaxed Cell Vector: [17.598092854022983, 0.0, 17.598092854022983, 0.0, 0.0, 17.598092854022983] Relaxed Cell: [[ 1.75964225e+01 0.00000000e+00 0.00000000e+00] [-1.33803354e-06 1.75964227e+01 0.00000000e+00] [ 5.10674716e-06 1.62734968e-06 1.75964221e+01]] Unrelaxed Cell: [[17.59809285 0. 0. ] [ 0. 17.59809285 0. ] [ 0. 0. 17.59809285]] Supercell Size: 6 Unrelaxed Cell: [[21.11771142 0. 0. ] [ 0. 21.11771142 0. ] [ 0. 0. 21.11771142]] Unrelaxed Cell Vector: [21.11771142482758, 0.0, 21.11771142482758, 0.0, 0.0, 21.11771142482758] Unrelaxed Cell Energy: -3844.797733656004 Energy of Unrelaxed Cell With Vacancy: -3844.797733656004 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:05:55 -3838.579898 0.314444 FIRE: 1 16:05:55 -3838.592315 0.279249 FIRE: 2 16:05:55 -3838.611539 0.213182 FIRE: 3 16:05:55 -3838.629238 0.124532 FIRE: 4 16:05:55 -3838.638699 0.056923 FIRE: 5 16:05:56 -3838.638935 0.063483 FIRE: 6 16:05:56 -3838.639361 0.060766 FIRE: 7 16:05:56 -3838.640153 0.055436 FIRE: 8 16:05:56 -3838.641199 0.047702 FIRE: 9 16:05:56 -3838.642353 0.040034 FIRE: 10 16:05:56 -3838.643461 0.032485 FIRE: 11 16:05:56 -3838.644382 0.024102 FIRE: 12 16:05:56 -3838.645017 0.015283 FIRE: 13 16:05:56 -3838.645355 0.013339 FIRE: 14 16:05:56 -3838.645390 0.025879 FIRE: 15 16:05:56 -3838.645406 0.025581 FIRE: 16 16:05:56 -3838.645439 0.024988 FIRE: 17 16:05:56 -3838.645486 0.024110 FIRE: 18 16:05:56 -3838.645545 0.022959 FIRE: 19 16:05:56 -3838.645613 0.021552 FIRE: 20 16:05:56 -3838.645688 0.019911 FIRE: 21 16:05:56 -3838.645766 0.018062 FIRE: 22 16:05:56 -3838.645853 0.015813 FIRE: 23 16:05:56 -3838.645944 0.013134 FIRE: 24 16:05:56 -3838.646036 0.010028 FIRE: 25 16:05:56 -3838.646121 0.006561 FIRE: 26 16:05:56 -3838.646197 0.006658 FIRE: 27 16:05:56 -3838.646264 0.007655 FIRE: 28 16:05:56 -3838.646328 0.008577 FIRE: 29 16:05:56 -3838.646399 0.008703 FIRE: 30 16:05:56 -3838.646484 0.007775 FIRE: 31 16:05:56 -3838.646577 0.006798 FIRE: 32 16:05:56 -3838.646660 0.004867 FIRE: 33 16:05:56 -3838.646701 0.001801 FIRE: 34 16:05:56 -3838.646693 0.004963 FIRE: 35 16:05:57 -3838.646697 0.004766 FIRE: 36 16:05:57 -3838.646705 0.004386 FIRE: 37 16:05:57 -3838.646714 0.003924 FIRE: 38 16:05:57 -3838.646725 0.003339 FIRE: 39 16:05:57 -3838.646736 0.002660 FIRE: 40 16:05:57 -3838.646745 0.001921 FIRE: 41 16:05:57 -3838.646753 0.001275 FIRE: 42 16:05:57 -3838.646759 0.001795 FIRE: 43 16:05:57 -3838.646765 0.002148 FIRE: 44 16:05:57 -3838.646770 0.002229 FIRE: 45 16:05:57 -3838.646776 0.001955 FIRE: 46 16:05:57 -3838.646782 0.001619 FIRE: 47 16:05:57 -3838.646786 0.001170 FIRE: 48 16:05:57 -3838.646787 0.001101 FIRE: 49 16:05:57 -3838.646787 0.001077 FIRE: 50 16:05:57 -3838.646787 0.001031 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.700806 Iterations: 349 Function evaluations: 625 Current VFE: 1.7008064671967986 Energy of Supercell: -3844.797733656004 Unrelaxed Cell Volume: 9417.60677276469 Current Relaxed Cell Volume: 9416.059977776 Current Relaxation Volume: 1.5467949886897259 Current Cell: [[ 2.11165548e+01 0.00000000e+00 0.00000000e+00] [ 5.53295987e-07 2.11165537e+01 0.00000000e+00] [ 3.37063522e-06 -5.63117083e-07 2.11165571e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:06:32 -3838.646930 0.001304 FIRE: 1 16:06:32 -3838.646931 0.001193 FIRE: 2 16:06:32 -3838.646932 0.000986 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.700805 Iterations: 119 Function evaluations: 300 Current VFE: 1.7008045038555792 Energy of Supercell: -3844.797733656004 Unrelaxed Cell Volume: 9417.60677276469 Current Relaxed Cell Volume: 9416.060055955415 Current Relaxation Volume: 1.546716809274585 Current Cell: [[ 2.11165552e+01 0.00000000e+00 0.00000000e+00] [ 5.53879466e-07 2.11165555e+01 0.00000000e+00] [ 3.43698864e-06 -5.69615806e-07 2.11165551e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:06:47 -3838.646932 0.000987 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.700805 Iterations: 99 Function evaluations: 263 Step Time Energy fmax FIRE: 0 16:06:58 -3838.646932 0.000987 FIRE: 1 16:06:58 -3838.646932 0.000915 FIRE: 2 16:06:58 -3838.646933 0.000779 FIRE: 3 16:06:58 -3838.646934 0.000596 FIRE: 4 16:06:58 -3838.646935 0.000508 FIRE: 5 16:06:58 -3838.646936 0.000386 FIRE: 6 16:06:58 -3838.646937 0.000231 FIRE: 7 16:06:58 -3838.646938 0.000184 FIRE: 8 16:06:59 -3838.646938 0.000190 FIRE: 9 16:06:59 -3838.646938 0.000290 FIRE: 10 16:06:59 -3838.646938 0.000281 FIRE: 11 16:06:59 -3838.646938 0.000264 FIRE: 12 16:06:59 -3838.646938 0.000238 FIRE: 13 16:06:59 -3838.646938 0.000206 FIRE: 14 16:06:59 -3838.646938 0.000171 FIRE: 15 16:06:59 -3838.646939 0.000151 FIRE: 16 16:06:59 -3838.646939 0.000126 FIRE: 17 16:06:59 -3838.646939 0.000101 FIRE: 18 16:06:59 -3838.646939 0.000073 FIRE: 19 16:06:59 -3838.646939 0.000051 FIRE: 20 16:06:59 -3838.646939 0.000072 Optimization terminated successfully. Current function value: 1.700797 Iterations: 155 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.7007973666522958 Vacancy Formation Energy (unrelaxed): 1.7678379740113996 Unrelaxed Cell Volume: 9417.60677276469 Relaxed Cell Volume: 9416.060055955415 Relaxation Volume: 1.546716809274585 Relaxed Cell Vector: [21.116551948218316, 5.646184441754883e-07, 21.1165516905283, 3.4322051928742262e-06, -5.799548203007784e-07, 21.116552167637053] Unrelaxed Cell Vector: [21.11771142482758, 0.0, 21.11771142482758, 0.0, 0.0, 21.11771142482758] Relaxed Cell: [[ 2.11165519e+01 0.00000000e+00 0.00000000e+00] [ 5.64618444e-07 2.11165517e+01 0.00000000e+00] [ 3.43220519e-06 -5.79954820e-07 2.11165522e+01]] Unrelaxed Cell: [[21.11771142 0. 0. ] [ 0. 21.11771142 0. ] [ 0. 0. 21.11771142]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.767837974020722, 1.7678379740032142, 1.7678379740113996] Formation Energy By Size: [1.7007528769320288, 1.7007704835127697, 1.7007973666522958] Relaxation Volume By Size: [1.5551607337238238, 1.5522632157135376, 1.546716809274585] [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: [1.76783797 1.76783797] Fitting Results: (array([1.76783797e+00, 2.29610320e-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: [1.70075288 1.70077048] Fitting Results: (array([ 1.70078896, -0.00230906]), 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: [1.55516073 1.55226322] Fitting Results: (array([1.5492232 , 0.38000236]), 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: [1.76783797 1.76783797] Fitting Results: (array([ 1.76783797e+00, -2.42867078e-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: [1.70077048 1.70079737] Fitting Results: (array([ 1.70083429, -0.00797632]), 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: [1.55226322 1.54671681] Fitting Results: (array([1.53909812, 1.64563708]), 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: [1.76783797 1.76783797 1.76783797] Fitting Results: (array([1.76783797e+00, 1.09459938e-09]), array([7.74334098e-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: [1.70075288 1.70077048 1.70079737] Fitting Results: (array([ 1.7008089 , -0.00375023]), array([1.11408378e-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: [1.55516073 1.55226322 1.54671681] Fitting Results: (array([1.54477008, 0.70185066]), array([5.55634099e-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: [1.76783797 1.76783797 1.76783797] Fitting Results: (array([ 1.76783797e+00, -2.29201396e-08, 8.33707373e-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: [1.70075288 1.70077048 1.70079737] Fitting Results: (array([ 1.70087092, -0.03255554, 0.10000193]), 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: [1.55516073 1.55226322 1.54671681] Fitting Results: (array([ 1.53091759, 7.13477026, -22.33283696]), 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: [1.76783797 1.76783797 1.76783797] Fitting Results: (array([ 1.76783797e+00, -1.15805098e-08, 1.61156151e-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: [1.70075288 1.70077048 1.70079737] Fitting Results: (array([ 1.70086026, -0.01895383, 0.19330435]), 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: [1.55516073 1.55226322 1.54671681] Fitting Results: (array([ 1.53330002, 4.09718043, -43.16951202]), 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: [1.76783797 1.76783797 1.76783797] Fitting Results: (array([ 1.76783797e+00, -7.85563889e-09, 4.29702877e-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: [1.70075288 1.70077048 1.70079737] Fitting Results: (array([ 1.70085338, -0.01448591, 0.51542205]), 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: [1.55516073 1.55226322 1.54671681] Fitting Results: (array([ 1.53483493, 3.09938507, -115.10614656]), 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: [[1.7678379739848442, 1.7678379740226435], [1.7678379740014691], [1.767837974053183], [1.767837974044289], [1.767837974038558]] Formation Energy Fits By Size: [[1.700788955990923, 1.700834294041755], [1.7008088961650776], [1.7008709247848104], [1.7008602567745121], [1.700853383747367]] Relaxation Volume Fits By Size: [[1.5492231968174985, 1.5390981191111888], [1.544770076114586], [1.5309175927524474], [1.533300016153276], [1.5348349284980043]] [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" 1.7678379740226435 "source-unit" "eV" "source-std-uncert-value" 7.137203283556883e-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" 3.5196185708045964 "source-unit" "angstrom" } "host-b" { "source-value" 3.5196185708045964 "source-unit" "angstrom" } "host-c" { "source-value" 3.5196185708045964 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.449997376920659 "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" 3.5196185708045964 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5196185708045964 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5196185708045964 "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" [ "Ni" ] } } { "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" 1.700834294041755 "source-unit" "eV" "source-std-uncert-value" 3.73195794122477e-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" 3.5196185708045964 "source-unit" "angstrom" } "host-b" { "source-value" 3.5196185708045964 "source-unit" "angstrom" } "host-c" { "source-value" 3.5196185708045964 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.449997376920659 "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" 3.5196185708045964 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5196185708045964 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5196185708045964 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.5390981191111888 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00931148383468874 } "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" 3.5196185708045964 "source-unit" "angstrom" } "host-b" { "source-value" 3.5196185708045964 "source-unit" "angstrom" } "host-c" { "source-value" 3.5196185708045964 "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" [ "Ni" ] } } ]