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: Pb fcc EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001 [4.949355721473694] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[19.79742289 0. 0. ] [ 0. 19.79742289 0. ] [ 0. 0. 19.79742289]] Unrelaxed Cell Vector: [19.797422885894775, 0.0, 19.797422885894775, 0.0, 0.0, 19.797422885894775] Unrelaxed Cell Energy: -517.1195124621153 Energy of Unrelaxed Cell With Vacancy: -517.1195124621153 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:52:59 -514.466679 0.086756 FIRE: 1 11:52:59 -514.467374 0.085392 FIRE: 2 11:52:59 -514.469263 0.082671 FIRE: 3 11:52:59 -514.471975 0.078635 FIRE: 4 11:52:59 -514.475352 0.073340 FIRE: 5 11:52:59 -514.479210 0.066866 FIRE: 6 11:52:59 -514.483332 0.059316 FIRE: 7 11:52:59 -514.487495 0.050822 FIRE: 8 11:52:59 -514.491880 0.040531 FIRE: 9 11:52:59 -514.496148 0.028374 FIRE: 10 11:52:59 -514.499843 0.016212 FIRE: 11 11:52:59 -514.502427 0.013945 FIRE: 12 11:52:59 -514.503566 0.014387 FIRE: 13 11:52:59 -514.503337 0.025603 FIRE: 14 11:52:59 -514.503425 0.025132 FIRE: 15 11:52:59 -514.503603 0.024201 FIRE: 16 11:52:59 -514.503851 0.022828 FIRE: 17 11:52:59 -514.504147 0.021040 FIRE: 18 11:52:59 -514.504480 0.018874 FIRE: 19 11:53:00 -514.504828 0.016375 FIRE: 20 11:53:00 -514.505166 0.013598 FIRE: 21 11:53:00 -514.505513 0.010279 FIRE: 22 11:53:00 -514.505826 0.006421 FIRE: 23 11:53:00 -514.506072 0.003112 FIRE: 24 11:53:00 -514.506195 0.002389 FIRE: 25 11:53:00 -514.506186 0.006419 FIRE: 26 11:53:00 -514.506189 0.006344 FIRE: 27 11:53:00 -514.506196 0.006195 FIRE: 28 11:53:00 -514.506205 0.005974 FIRE: 29 11:53:00 -514.506212 0.005684 FIRE: 30 11:53:00 -514.506226 0.005328 FIRE: 31 11:53:00 -514.506245 0.004912 FIRE: 32 11:53:00 -514.506260 0.004441 FIRE: 33 11:53:00 -514.506277 0.003865 FIRE: 34 11:53:00 -514.506295 0.003174 FIRE: 35 11:53:00 -514.506308 0.002361 FIRE: 36 11:53:00 -514.506322 0.001436 FIRE: 37 11:53:00 -514.506332 0.000839 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590469 Iterations: 325 Function evaluations: 617 Current VFE: 0.590469491727049 Energy of Supercell: -517.1195124621153 Unrelaxed Cell Volume: 7759.361399047572 Current Relaxed Cell Volume: 7746.797967542294 Current Relaxation Volume: 12.563431505278459 Current Cell: [[ 1.97886692e+01 0.00000000e+00 0.00000000e+00] [ 1.31171131e-04 1.97855739e+01 0.00000000e+00] [-5.68311993e-05 2.23352410e-05 1.97859537e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:53:12 -514.509045 0.001546 FIRE: 1 11:53:12 -514.509044 0.001522 FIRE: 2 11:53:12 -514.509044 0.001475 FIRE: 3 11:53:12 -514.509045 0.001406 FIRE: 4 11:53:12 -514.509046 0.001316 FIRE: 5 11:53:12 -514.509049 0.001207 FIRE: 6 11:53:12 -514.509051 0.001082 FIRE: 7 11:53:12 -514.509053 0.000944 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590459 Iterations: 383 Function evaluations: 737 Current VFE: 0.590459233573597 Energy of Supercell: -517.1195124621153 Unrelaxed Cell Volume: 7759.361399047572 Current Relaxed Cell Volume: 7747.1933824575935 Current Relaxation Volume: 12.168016589978834 Current Cell: [[ 1.97853146e+01 0.00000000e+00 0.00000000e+00] [ 1.33325639e-04 1.97880795e+01 0.00000000e+00] [-5.66213855e-05 2.26345684e-05 1.97878126e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 11:53:28 -514.509055 0.000913 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590459 Iterations: 101 Function evaluations: 299 Step Time Energy fmax FIRE: 0 11:53:34 -514.509055 0.000913 FIRE: 1 11:53:34 -514.509054 0.000901 FIRE: 2 11:53:34 -514.509055 0.000877 FIRE: 3 11:53:34 -514.509056 0.000841 FIRE: 4 11:53:34 -514.509056 0.000795 FIRE: 5 11:53:34 -514.509056 0.000738 FIRE: 6 11:53:34 -514.509057 0.000673 FIRE: 7 11:53:34 -514.509059 0.000601 FIRE: 8 11:53:34 -514.509061 0.000551 FIRE: 9 11:53:34 -514.509062 0.000508 FIRE: 10 11:53:34 -514.509063 0.000453 FIRE: 11 11:53:34 -514.509065 0.000384 FIRE: 12 11:53:34 -514.509064 0.000299 FIRE: 13 11:53:34 -514.509063 0.000194 FIRE: 14 11:53:34 -514.509063 0.000146 FIRE: 15 11:53:34 -514.509062 0.000163 FIRE: 16 11:53:34 -514.509062 0.000161 FIRE: 17 11:53:34 -514.509062 0.000156 FIRE: 18 11:53:34 -514.509062 0.000148 FIRE: 19 11:53:34 -514.509062 0.000138 FIRE: 20 11:53:34 -514.509062 0.000127 Optimization terminated successfully. Current function value: 0.590445 Iterations: 220 Function evaluations: 494 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.5904451175317718 Vacancy Formation Energy (unrelaxed): 0.6328356252209915 Unrelaxed Cell Volume: 7759.361399047572 Relaxed Cell Volume: 7747.1933824575935 Relaxation Volume: 12.168016589978834 Relaxed Cell Vector: [19.787092062347085, 0.00013549353314162385, 19.787150082685955, -5.566809246008208e-05, 2.312259021122514e-05, 19.787142277801046] Unrelaxed Cell Vector: [19.797422885894775, 0.0, 19.797422885894775, 0.0, 0.0, 19.797422885894775] Relaxed Cell: [[ 1.97870921e+01 0.00000000e+00 0.00000000e+00] [ 1.35493533e-04 1.97871501e+01 0.00000000e+00] [-5.56680925e-05 2.31225902e-05 1.97871423e+01]] Unrelaxed Cell: [[19.79742289 0. 0. ] [ 0. 19.79742289 0. ] [ 0. 0. 19.79742289]] Supercell Size: 5 Unrelaxed Cell: [[24.74677861 0. 0. ] [ 0. 24.74677861 0. ] [ 0. 0. 24.74677861]] Unrelaxed Cell Vector: [24.74677860736847, 0.0, 24.74677860736847, 0.0, 0.0, 24.74677860736847] Unrelaxed Cell Energy: -1009.9990477777291 Energy of Unrelaxed Cell With Vacancy: -1009.9990477777291 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:53:43 -1007.346214 0.086756 FIRE: 1 11:53:43 -1007.346777 0.085392 FIRE: 2 11:53:43 -1007.348585 0.082671 FIRE: 3 11:53:43 -1007.351250 0.078635 FIRE: 4 11:53:44 -1007.354587 0.073341 FIRE: 5 11:53:44 -1007.358429 0.066867 FIRE: 6 11:53:44 -1007.362544 0.059318 FIRE: 7 11:53:44 -1007.366713 0.050825 FIRE: 8 11:53:44 -1007.371102 0.040536 FIRE: 9 11:53:44 -1007.375382 0.028385 FIRE: 10 11:53:44 -1007.379092 0.016265 FIRE: 11 11:53:44 -1007.381708 0.014036 FIRE: 12 11:53:44 -1007.382924 0.014348 FIRE: 13 11:53:44 -1007.382816 0.025604 FIRE: 14 11:53:44 -1007.382909 0.025131 FIRE: 15 11:53:44 -1007.383089 0.024194 FIRE: 16 11:53:44 -1007.383345 0.022813 FIRE: 17 11:53:44 -1007.383669 0.021016 FIRE: 18 11:53:44 -1007.384030 0.018839 FIRE: 19 11:53:44 -1007.384428 0.016330 FIRE: 20 11:53:44 -1007.384812 0.013544 FIRE: 21 11:53:44 -1007.385202 0.010221 FIRE: 22 11:53:44 -1007.385576 0.006370 FIRE: 23 11:53:44 -1007.385888 0.003530 FIRE: 24 11:53:44 -1007.386096 0.002750 FIRE: 25 11:53:44 -1007.386197 0.006472 FIRE: 26 11:53:44 -1007.386206 0.009669 FIRE: 27 11:53:44 -1007.386215 0.009539 FIRE: 28 11:53:44 -1007.386232 0.009281 FIRE: 29 11:53:44 -1007.386258 0.008900 FIRE: 30 11:53:44 -1007.386289 0.008400 FIRE: 31 11:53:44 -1007.386326 0.007790 FIRE: 32 11:53:44 -1007.386366 0.007081 FIRE: 33 11:53:44 -1007.386412 0.006283 FIRE: 34 11:53:44 -1007.386457 0.005316 FIRE: 35 11:53:44 -1007.386504 0.004170 FIRE: 36 11:53:44 -1007.386549 0.002849 FIRE: 37 11:53:44 -1007.386589 0.001389 FIRE: 38 11:53:44 -1007.386616 0.001410 FIRE: 39 11:53:44 -1007.386645 0.001554 FIRE: 40 11:53:44 -1007.386660 0.002666 FIRE: 41 11:53:44 -1007.386681 0.003384 FIRE: 42 11:53:44 -1007.386691 0.003574 FIRE: 43 11:53:44 -1007.386713 0.003164 FIRE: 44 11:53:44 -1007.386733 0.002159 FIRE: 45 11:53:44 -1007.386740 0.000944 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590805 Iterations: 277 Function evaluations: 553 Current VFE: 0.5908051293023391 Energy of Supercell: -1009.9990477777291 Unrelaxed Cell Volume: 15155.002732514773 Current Relaxed Cell Volume: 15142.581886579987 Current Relaxation Volume: 12.420845934786485 Current Cell: [[2.47400117e+01 0.00000000e+00 0.00000000e+00] [1.00408701e-04 2.47400247e+01 0.00000000e+00] [1.39365225e-04 9.08744064e-05 2.47400117e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:53:56 -1007.388245 0.001031 FIRE: 1 11:53:56 -1007.388245 0.001006 FIRE: 2 11:53:56 -1007.388246 0.000956 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590803 Iterations: 246 Function evaluations: 507 Current VFE: 0.5908032984856391 Energy of Supercell: -1009.9990477777291 Unrelaxed Cell Volume: 15155.002732514773 Current Relaxed Cell Volume: 15142.58574308021 Current Relaxation Volume: 12.41698943456322 Current Cell: [[2.47400141e+01 0.00000000e+00 0.00000000e+00] [1.01244360e-04 2.47400262e+01 0.00000000e+00] [1.37366265e-04 9.16720269e-05 2.47400141e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 11:54:08 -1007.388246 0.000956 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590803 Iterations: 110 Function evaluations: 307 Step Time Energy fmax FIRE: 0 11:54:14 -1007.388246 0.000956 FIRE: 1 11:54:14 -1007.388247 0.000932 FIRE: 2 11:54:14 -1007.388248 0.000887 FIRE: 3 11:54:14 -1007.388249 0.000820 FIRE: 4 11:54:14 -1007.388251 0.000735 FIRE: 5 11:54:14 -1007.388253 0.000633 FIRE: 6 11:54:14 -1007.388255 0.000519 FIRE: 7 11:54:14 -1007.388257 0.000408 FIRE: 8 11:54:14 -1007.388258 0.000375 FIRE: 9 11:54:14 -1007.388260 0.000374 FIRE: 10 11:54:14 -1007.388264 0.000347 FIRE: 11 11:54:14 -1007.388270 0.000280 FIRE: 12 11:54:14 -1007.388270 0.000249 FIRE: 13 11:54:14 -1007.388270 0.000273 FIRE: 14 11:54:14 -1007.388271 0.000242 FIRE: 15 11:54:14 -1007.388271 0.000310 FIRE: 16 11:54:14 -1007.388272 0.000431 FIRE: 17 11:54:14 -1007.388272 0.000419 FIRE: 18 11:54:14 -1007.388272 0.000396 FIRE: 19 11:54:14 -1007.388272 0.000361 FIRE: 20 11:54:14 -1007.388272 0.000317 Optimization terminated successfully. Current function value: 0.590772 Iterations: 303 Function evaluations: 625 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.5907717591965138 Vacancy Formation Energy (unrelaxed): 0.6328356252181493 Unrelaxed Cell Volume: 15155.002732514773 Relaxed Cell Volume: 15142.58574308021 Relaxation Volume: 12.41698943456322 Relaxed Cell Vector: [24.739018233137124, 0.00010292425033373267, 24.740503708903063, 0.00013418185075258796, 9.500158004284666e-05, 24.740503863865328] Unrelaxed Cell Vector: [24.74677860736847, 0.0, 24.74677860736847, 0.0, 0.0, 24.74677860736847] Relaxed Cell: [[2.47390182e+01 0.00000000e+00 0.00000000e+00] [1.02924250e-04 2.47405037e+01 0.00000000e+00] [1.34181851e-04 9.50015800e-05 2.47405039e+01]] Unrelaxed Cell: [[24.74677861 0. 0. ] [ 0. 24.74677861 0. ] [ 0. 0. 24.74677861]] Supercell Size: 6 Unrelaxed Cell: [[29.69613433 0. 0. ] [ 0. 29.69613433 0. ] [ 0. 0. 29.69613433]] Unrelaxed Cell Vector: [29.696134328842163, 0.0, 29.696134328842163, 0.0, 0.0, 29.696134328842163] Unrelaxed Cell Energy: -1745.278354558969 Energy of Unrelaxed Cell With Vacancy: -1745.278354558969 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:54:29 -1742.625521 0.086756 FIRE: 1 11:54:29 -1742.626032 0.085392 FIRE: 2 11:54:29 -1742.627784 0.082671 FIRE: 3 11:54:29 -1742.630320 0.078635 FIRE: 4 11:54:29 -1742.633597 0.073341 FIRE: 5 11:54:29 -1742.637375 0.066867 FIRE: 6 11:54:29 -1742.641462 0.059318 FIRE: 7 11:54:29 -1742.645635 0.050825 FIRE: 8 11:54:29 -1742.649976 0.040537 FIRE: 9 11:54:29 -1742.654252 0.028385 FIRE: 10 11:54:29 -1742.657955 0.016267 FIRE: 11 11:54:29 -1742.660505 0.014039 FIRE: 12 11:54:29 -1742.661722 0.014347 FIRE: 13 11:54:29 -1742.661611 0.025609 FIRE: 14 11:54:29 -1742.661704 0.025136 FIRE: 15 11:54:29 -1742.661890 0.024199 FIRE: 16 11:54:29 -1742.662152 0.022817 FIRE: 17 11:54:29 -1742.662488 0.021018 FIRE: 18 11:54:29 -1742.662865 0.018841 FIRE: 19 11:54:29 -1742.663272 0.016331 FIRE: 20 11:54:29 -1742.663655 0.013545 FIRE: 21 11:54:29 -1742.664058 0.010224 FIRE: 22 11:54:29 -1742.664461 0.006378 FIRE: 23 11:54:29 -1742.664797 0.003569 FIRE: 24 11:54:29 -1742.665046 0.002806 FIRE: 25 11:54:29 -1742.665200 0.006450 FIRE: 26 11:54:29 -1742.665261 0.009690 FIRE: 27 11:54:29 -1742.665271 0.009560 FIRE: 28 11:54:29 -1742.665295 0.009303 FIRE: 29 11:54:29 -1742.665327 0.008921 FIRE: 30 11:54:29 -1742.665362 0.008422 FIRE: 31 11:54:29 -1742.665404 0.007813 FIRE: 32 11:54:29 -1742.665450 0.007105 FIRE: 33 11:54:29 -1742.665498 0.006310 FIRE: 34 11:54:29 -1742.665560 0.005349 FIRE: 35 11:54:29 -1742.665617 0.004214 FIRE: 36 11:54:29 -1742.665684 0.002912 FIRE: 37 11:54:30 -1742.665744 0.001481 FIRE: 38 11:54:30 -1742.665792 0.001526 FIRE: 39 11:54:30 -1742.665855 0.001702 FIRE: 40 11:54:30 -1742.665915 0.002531 FIRE: 41 11:54:30 -1742.665963 0.003258 FIRE: 42 11:54:30 -1742.666018 0.003433 FIRE: 43 11:54:30 -1742.666074 0.002962 FIRE: 44 11:54:30 -1742.666159 0.001838 FIRE: 45 11:54:30 -1742.666197 0.000801 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.591098 Iterations: 306 Function evaluations: 605 Current VFE: 0.5910979215734642 Energy of Supercell: -1745.278354558969 Unrelaxed Cell Volume: 26187.84472178555 Current Relaxed Cell Volume: 26174.645048640385 Current Relaxation Volume: 13.199673145165434 Current Cell: [[2.96917051e+01 0.00000000e+00 0.00000000e+00] [6.64809854e-06 2.96917051e+01 0.00000000e+00] [9.79393970e-05 1.38939533e-04 2.96900224e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:54:44 -1742.667259 0.000853 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.591098 Iterations: 134 Function evaluations: 332 Step Time Energy fmax FIRE: 0 11:54:53 -1742.667259 0.000853 FIRE: 1 11:54:53 -1742.667258 0.000830 FIRE: 2 11:54:53 -1742.667259 0.000784 FIRE: 3 11:54:53 -1742.667260 0.000716 FIRE: 4 11:54:53 -1742.667261 0.000629 FIRE: 5 11:54:53 -1742.667262 0.000525 FIRE: 6 11:54:53 -1742.667263 0.000409 FIRE: 7 11:54:53 -1742.667266 0.000293 FIRE: 8 11:54:53 -1742.667268 0.000257 FIRE: 9 11:54:53 -1742.667268 0.000291 FIRE: 10 11:54:53 -1742.667265 0.000299 FIRE: 11 11:54:53 -1742.667265 0.000271 FIRE: 12 11:54:53 -1742.667264 0.000345 FIRE: 13 11:54:53 -1742.667264 0.000365 FIRE: 14 11:54:53 -1742.667265 0.000325 FIRE: 15 11:54:53 -1742.667266 0.000259 FIRE: 16 11:54:53 -1742.667266 0.000405 FIRE: 17 11:54:53 -1742.667265 0.000469 FIRE: 18 11:54:53 -1742.667263 0.000398 FIRE: 19 11:54:53 -1742.667263 0.000377 FIRE: 20 11:54:53 -1742.667263 0.000339 Optimization terminated successfully. Current function value: 0.591085 Iterations: 308 Function evaluations: 638 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.5910852943845839 Vacancy Formation Energy (unrelaxed): 0.6328356252117828 Unrelaxed Cell Volume: 26187.84472178555 Relaxed Cell Volume: 26174.645048640385 Relaxation Volume: 13.199673145165434 Relaxed Cell Vector: [29.691843971750085, 6.99308991049022e-06, 29.691804676471435, 9.793488748186273e-05, 0.0001376022156479496, 29.6895358792053] Unrelaxed Cell Vector: [29.696134328842163, 0.0, 29.696134328842163, 0.0, 0.0, 29.696134328842163] Relaxed Cell: [[2.96918440e+01 0.00000000e+00 0.00000000e+00] [6.99308991e-06 2.96918047e+01 0.00000000e+00] [9.79348875e-05 1.37602216e-04 2.96895359e+01]] Unrelaxed Cell: [[29.69613433 0. 0. ] [ 0. 29.69613433 0. ] [ 0. 0. 29.69613433]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.6328356252209915, 0.6328356252181493, 0.6328356252117828] Formation Energy By Size: [0.5904451175317718, 0.5907717591965138, 0.5910852943845839] Relaxation Volume By Size: [12.168016589978834, 12.41698943456322, 13.199673145165434] [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: [0.63283563 0.63283563] Fitting Results: (array([6.32835625e-01, 3.72745094e-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: [0.59044512 0.59077176] Fitting Results: (array([ 0.59111447, -0.04283825]), 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: [12.16801659 12.41698943] Fitting Results: (array([ 12.67820685, -32.65217634]), 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: [0.63283563 0.63283563] Fitting Results: (array([6.32835625e-01, 1.88893510e-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: [0.59077176 0.59108529] Fitting Results: (array([ 0.59151597, -0.09302692]), 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: [12.41698943 13.19967315] Fitting Results: (array([ 14.27478813, -232.22483721]), 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: [0.63283563 0.63283563 0.63283563] Fitting Results: (array([6.32835625e-01, 7.58312858e-10]), array([7.97422251e-24]), 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: [0.59044512 0.59077176 0.59108529] Fitting Results: (array([ 0.59129105, -0.05560113]), array([8.73742694e-09]), 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: [12.16801659 12.41698943 13.19967315] Fitting Results: (array([ 13.38040088, -83.40309203]), array([0.13815742]), 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: [0.63283563 0.63283563 0.63283563] Fitting Results: (array([ 6.32835625e-01, 8.46482476e-09, -2.67543020e-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: [0.59044512 0.59077176 0.59108529] Fitting Results: (array([ 0.59184037, -0.31069819, 0.88560738]), 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: [12.16801659 12.41698943 13.19967315] Fitting Results: (array([ 15.56474123, -1097.78336248, 3521.57194333]), 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: [0.63283563 0.63283563 0.63283563] Fitting Results: (array([ 6.32835625e-01, 4.82585154e-09, -5.17162313e-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: [0.59044512 0.59077176 0.59108529] Fitting Results: (array([ 0.5917459 , -0.19024274, 1.71188455]), 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: [12.16801659 12.41698943 13.19967315] Fitting Results: (array([ 15.18906681, -618.79848646, 6807.22035556]), 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: [0.63283563 0.63283563 0.63283563] Fitting Results: (array([ 6.32835625e-01, 3.63051221e-09, -1.37894913e-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: [0.59044512 0.59077176 0.59108529] Fitting Results: (array([ 0.59168503, -0.15067522, 4.56452772]), 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: [12.16801659 12.41698943 13.19967315] Fitting Results: (array([ 1.49470329e+01, -4.61460298e+02, 1.81506083e+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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[0.632835625215167, 0.6328356252030379], [0.6328356252098325], [0.632835625193238], [0.632835625196092], [0.6328356251979304]] Formation Energy Fits By Size: [[0.5911144652054232, 0.5915159745879771], [0.5912910534544941], [0.59184037289706], [0.591745898032136], [0.5916850311701045]] Relaxation Volume Fits By Size: [[12.678206845274701, 14.274788132256388], [13.380400881623808], [15.564741225049527], [15.189066812490829], [14.947032884669722]] [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" 0.6328356252030379 "source-unit" "eV" "source-std-uncert-value" 1.262718888029138e-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" 4.949355721473694 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355721473694 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355721473694 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.01999809555509 "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" 4.949355721473694 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.949355721473694 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.949355721473694 "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" [ "Pb" ] } } { "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" 0.5915159745879771 "source-unit" "eV" "source-std-uncert-value" 0.00032464397242961757 } "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" 4.949355721473694 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355721473694 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355721473694 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.01999809555509 "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" 4.949355721473694 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.949355721473694 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.949355721473694 "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" [ "Pb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 14.274788132256388 "source-unit" "angstrom^3" "source-std-uncert-value" 1.3083514714513647 } "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" 4.949355721473694 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355721473694 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355721473694 "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" [ "Pb" ] } } ]