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_000 [4.949355715513235] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[19.79742286 0. 0. ] [ 0. 19.79742286 0. ] [ 0. 0. 19.79742286]] Unrelaxed Cell Vector: [19.79742286205294, 0.0, 19.79742286205294, 0.0, 0.0, 19.79742286205294] Unrelaxed Cell Energy: -517.1195124621153 Energy of Unrelaxed Cell With Vacancy: -517.1195124621153 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:21:22 -514.466679 0.086756 FIRE: 1 16:21:22 -514.467374 0.085392 FIRE: 2 16:21:22 -514.469263 0.082671 FIRE: 3 16:21:22 -514.471975 0.078635 FIRE: 4 16:21:22 -514.475352 0.073340 FIRE: 5 16:21:22 -514.479210 0.066866 FIRE: 6 16:21:22 -514.483332 0.059316 FIRE: 7 16:21:22 -514.487495 0.050822 FIRE: 8 16:21:22 -514.491880 0.040531 FIRE: 9 16:21:22 -514.496148 0.028374 FIRE: 10 16:21:22 -514.499843 0.016212 FIRE: 11 16:21:22 -514.502427 0.013945 FIRE: 12 16:21:22 -514.503566 0.014387 FIRE: 13 16:21:22 -514.503337 0.025603 FIRE: 14 16:21:22 -514.503425 0.025132 FIRE: 15 16:21:22 -514.503603 0.024201 FIRE: 16 16:21:22 -514.503851 0.022828 FIRE: 17 16:21:22 -514.504147 0.021040 FIRE: 18 16:21:23 -514.504480 0.018874 FIRE: 19 16:21:23 -514.504828 0.016375 FIRE: 20 16:21:23 -514.505167 0.013598 FIRE: 21 16:21:23 -514.505513 0.010279 FIRE: 22 16:21:23 -514.505826 0.006421 FIRE: 23 16:21:23 -514.506072 0.003112 FIRE: 24 16:21:23 -514.506195 0.002389 FIRE: 25 16:21:23 -514.506186 0.006419 FIRE: 26 16:21:23 -514.506189 0.006344 FIRE: 27 16:21:23 -514.506196 0.006195 FIRE: 28 16:21:23 -514.506205 0.005974 FIRE: 29 16:21:23 -514.506212 0.005684 FIRE: 30 16:21:23 -514.506226 0.005328 FIRE: 31 16:21:23 -514.506245 0.004912 FIRE: 32 16:21:23 -514.506260 0.004441 FIRE: 33 16:21:23 -514.506277 0.003865 FIRE: 34 16:21:23 -514.506295 0.003174 FIRE: 35 16:21:23 -514.506308 0.002361 FIRE: 36 16:21:23 -514.506322 0.001436 FIRE: 37 16:21:23 -514.506332 0.000839 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590470 Iterations: 279 Function evaluations: 560 Current VFE: 0.5904695245317271 Energy of Supercell: -517.1195124621153 Unrelaxed Cell Volume: 7759.361371014008 Current Relaxed Cell Volume: 7746.797919632621 Current Relaxation Volume: 12.563451381386585 Current Cell: [[ 1.97886820e+01 0.00000000e+00 0.00000000e+00] [ 1.31240324e-04 1.97855725e+01 0.00000000e+00] [ 2.22390734e-05 -5.72836245e-05 1.97859422e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:21:36 -514.509045 0.001548 FIRE: 1 16:21:36 -514.509043 0.001524 FIRE: 2 16:21:36 -514.509044 0.001477 FIRE: 3 16:21:36 -514.509045 0.001408 FIRE: 4 16:21:36 -514.509046 0.001318 FIRE: 5 16:21:36 -514.509049 0.001209 FIRE: 6 16:21:36 -514.509051 0.001083 FIRE: 7 16:21:36 -514.509053 0.000945 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590459 Iterations: 250 Function evaluations: 528 Current VFE: 0.5904592254805721 Energy of Supercell: -517.1195124621153 Unrelaxed Cell Volume: 7759.361371014008 Current Relaxed Cell Volume: 7747.194310639256 Current Relaxation Volume: 12.1670603747516 Current Cell: [[ 1.97853165e+01 0.00000000e+00 0.00000000e+00] [ 1.31277835e-04 1.97880689e+01 0.00000000e+00] [ 2.25626457e-05 -5.83762799e-05 1.97878238e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:21:47 -514.509055 0.000912 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590459 Iterations: 352 Function evaluations: 682 Step Time Energy fmax FIRE: 0 16:22:01 -514.509055 0.000912 FIRE: 1 16:22:01 -514.509054 0.000899 FIRE: 2 16:22:01 -514.509055 0.000875 FIRE: 3 16:22:01 -514.509056 0.000840 FIRE: 4 16:22:01 -514.509055 0.000793 FIRE: 5 16:22:01 -514.509056 0.000737 FIRE: 6 16:22:01 -514.509057 0.000672 FIRE: 7 16:22:01 -514.509058 0.000600 FIRE: 8 16:22:01 -514.509060 0.000551 FIRE: 9 16:22:01 -514.509062 0.000508 FIRE: 10 16:22:01 -514.509063 0.000453 FIRE: 11 16:22:02 -514.509065 0.000384 FIRE: 12 16:22:02 -514.509064 0.000299 FIRE: 13 16:22:02 -514.509063 0.000194 FIRE: 14 16:22:02 -514.509063 0.000146 FIRE: 15 16:22:02 -514.509062 0.000163 FIRE: 16 16:22:02 -514.509062 0.000160 FIRE: 17 16:22:02 -514.509062 0.000155 FIRE: 18 16:22:02 -514.509062 0.000148 FIRE: 19 16:22:02 -514.509062 0.000138 FIRE: 20 16:22:02 -514.509062 0.000127 Optimization terminated successfully. Current function value: 0.590445 Iterations: 235 Function evaluations: 515 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.5904451173204279 Vacancy Formation Energy (unrelaxed): 0.6328356153545656 Unrelaxed Cell Volume: 7759.361371014008 Relaxed Cell Volume: 7747.194310639256 Relaxation Volume: 12.1670603747516 Relaxed Cell Vector: [19.787091567886343, 0.000134548085924801, 19.787149431524476, 2.3032519910801164e-05, -5.689312782763286e-05, 19.78714394858415] Unrelaxed Cell Vector: [19.79742286205294, 0.0, 19.79742286205294, 0.0, 0.0, 19.79742286205294] Relaxed Cell: [[ 1.97870916e+01 0.00000000e+00 0.00000000e+00] [ 1.34548086e-04 1.97871494e+01 0.00000000e+00] [ 2.30325199e-05 -5.68931278e-05 1.97871439e+01]] Unrelaxed Cell: [[19.79742286 0. 0. ] [ 0. 19.79742286 0. ] [ 0. 0. 19.79742286]] Supercell Size: 5 Unrelaxed Cell: [[24.74677858 0. 0. ] [ 0. 24.74677858 0. ] [ 0. 0. 24.74677858]] Unrelaxed Cell Vector: [24.746778577566175, 0.0, 24.746778577566175, 0.0, 0.0, 24.746778577566175] Unrelaxed Cell Energy: -1009.9990477775254 Energy of Unrelaxed Cell With Vacancy: -1009.9990477775254 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:22:11 -1007.346214 0.086756 FIRE: 1 16:22:11 -1007.346805 0.085392 FIRE: 2 16:22:11 -1007.348617 0.082671 FIRE: 3 16:22:12 -1007.351274 0.078635 FIRE: 4 16:22:12 -1007.354599 0.073341 FIRE: 5 16:22:12 -1007.358425 0.066867 FIRE: 6 16:22:12 -1007.362540 0.059318 FIRE: 7 16:22:12 -1007.366713 0.050825 FIRE: 8 16:22:12 -1007.371102 0.040537 FIRE: 9 16:22:12 -1007.375382 0.028385 FIRE: 10 16:22:12 -1007.379093 0.016265 FIRE: 11 16:22:12 -1007.381708 0.014036 FIRE: 12 16:22:12 -1007.382924 0.014348 FIRE: 13 16:22:12 -1007.382817 0.025604 FIRE: 14 16:22:12 -1007.382909 0.025131 FIRE: 15 16:22:12 -1007.383089 0.024194 FIRE: 16 16:22:12 -1007.383345 0.022813 FIRE: 17 16:22:12 -1007.383669 0.021016 FIRE: 18 16:22:12 -1007.384030 0.018839 FIRE: 19 16:22:12 -1007.384428 0.016330 FIRE: 20 16:22:12 -1007.384812 0.013544 FIRE: 21 16:22:12 -1007.385202 0.010221 FIRE: 22 16:22:12 -1007.385577 0.006370 FIRE: 23 16:22:12 -1007.385888 0.003530 FIRE: 24 16:22:12 -1007.386096 0.002750 FIRE: 25 16:22:12 -1007.386197 0.006472 FIRE: 26 16:22:12 -1007.386206 0.009669 FIRE: 27 16:22:12 -1007.386215 0.009539 FIRE: 28 16:22:12 -1007.386233 0.009281 FIRE: 29 16:22:12 -1007.386258 0.008900 FIRE: 30 16:22:12 -1007.386289 0.008400 FIRE: 31 16:22:12 -1007.386326 0.007790 FIRE: 32 16:22:12 -1007.386366 0.007081 FIRE: 33 16:22:12 -1007.386412 0.006283 FIRE: 34 16:22:12 -1007.386457 0.005316 FIRE: 35 16:22:12 -1007.386504 0.004170 FIRE: 36 16:22:12 -1007.386549 0.002849 FIRE: 37 16:22:12 -1007.386589 0.001389 FIRE: 38 16:22:12 -1007.386616 0.001410 FIRE: 39 16:22:12 -1007.386645 0.001554 FIRE: 40 16:22:12 -1007.386660 0.002666 FIRE: 41 16:22:12 -1007.386681 0.003384 FIRE: 42 16:22:12 -1007.386691 0.003574 FIRE: 43 16:22:12 -1007.386713 0.003164 FIRE: 44 16:22:12 -1007.386733 0.002159 FIRE: 45 16:22:12 -1007.386740 0.000944 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590805 Iterations: 317 Function evaluations: 610 Current VFE: 0.5908051452123573 Energy of Supercell: -1009.9990477775254 Unrelaxed Cell Volume: 15155.002677761719 Current Relaxed Cell Volume: 15142.57957387395 Current Relaxation Volume: 12.423103887767866 Current Cell: [[2.47400242e+01 0.00000000e+00 0.00000000e+00] [1.02476374e-04 2.47400101e+01 0.00000000e+00] [8.66059526e-05 1.44924847e-04 2.47400101e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:22:26 -1007.388245 0.001031 FIRE: 1 16:22:26 -1007.388245 0.001006 FIRE: 2 16:22:26 -1007.388246 0.000956 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590803 Iterations: 240 Function evaluations: 492 Current VFE: 0.5908033185855857 Energy of Supercell: -1009.9990477775254 Unrelaxed Cell Volume: 15155.002677761719 Current Relaxed Cell Volume: 15142.582783089822 Current Relaxation Volume: 12.419894671897055 Current Cell: [[2.47400260e+01 0.00000000e+00 0.00000000e+00] [1.02593167e-04 2.47400118e+01 0.00000000e+00] [8.63034473e-05 1.45219149e-04 2.47400118e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:22:37 -1007.388246 0.000956 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590803 Iterations: 184 Function evaluations: 416 Step Time Energy fmax FIRE: 0 16:22:46 -1007.388246 0.000956 FIRE: 1 16:22:46 -1007.388247 0.000933 FIRE: 2 16:22:46 -1007.388248 0.000887 FIRE: 3 16:22:46 -1007.388249 0.000820 FIRE: 4 16:22:46 -1007.388251 0.000735 FIRE: 5 16:22:46 -1007.388253 0.000633 FIRE: 6 16:22:46 -1007.388255 0.000519 FIRE: 7 16:22:46 -1007.388257 0.000408 FIRE: 8 16:22:46 -1007.388258 0.000375 FIRE: 9 16:22:46 -1007.388260 0.000374 FIRE: 10 16:22:46 -1007.388264 0.000347 FIRE: 11 16:22:46 -1007.388270 0.000280 FIRE: 12 16:22:46 -1007.388270 0.000249 FIRE: 13 16:22:46 -1007.388270 0.000273 FIRE: 14 16:22:46 -1007.388271 0.000242 FIRE: 15 16:22:46 -1007.388271 0.000310 FIRE: 16 16:22:46 -1007.388272 0.000432 FIRE: 17 16:22:46 -1007.388272 0.000419 FIRE: 18 16:22:46 -1007.388272 0.000396 FIRE: 19 16:22:46 -1007.388272 0.000361 FIRE: 20 16:22:46 -1007.388272 0.000317 Optimization terminated successfully. Current function value: 0.590772 Iterations: 472 Function evaluations: 899 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.5907717509348913 Vacancy Formation Energy (unrelaxed): 0.6328356153561572 Unrelaxed Cell Volume: 15155.002677761719 Relaxed Cell Volume: 15142.582783089822 Relaxation Volume: 12.419894671897055 Relaxed Cell Vector: [24.740533682953938, -6.278985551948575e-07, 24.74052012282062, 0.00011772711463571975, 0.00020509271587272257, 24.73899283891848] Unrelaxed Cell Vector: [24.746778577566175, 0.0, 24.746778577566175, 0.0, 0.0, 24.746778577566175] Relaxed Cell: [[ 2.47405337e+01 0.00000000e+00 0.00000000e+00] [-6.27898555e-07 2.47405201e+01 0.00000000e+00] [ 1.17727115e-04 2.05092716e-04 2.47389928e+01]] Unrelaxed Cell: [[24.74677858 0. 0. ] [ 0. 24.74677858 0. ] [ 0. 0. 24.74677858]] Supercell Size: 6 Unrelaxed Cell: [[29.69613429 0. 0. ] [ 0. 29.69613429 0. ] [ 0. 0. 29.69613429]] Unrelaxed Cell Vector: [29.69613429307941, 0.0, 29.69613429307941, 0.0, 0.0, 29.69613429307941] Unrelaxed Cell Energy: -1745.2783545594987 Energy of Unrelaxed Cell With Vacancy: -1745.2783545594987 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:23:12 -1742.625521 0.086756 FIRE: 1 16:23:12 -1742.626060 0.085392 FIRE: 2 16:23:12 -1742.627840 0.082671 FIRE: 3 16:23:12 -1742.630388 0.078635 FIRE: 4 16:23:12 -1742.633621 0.073341 FIRE: 5 16:23:12 -1742.637375 0.066867 FIRE: 6 16:23:12 -1742.641486 0.059318 FIRE: 7 16:23:12 -1742.645623 0.050825 FIRE: 8 16:23:12 -1742.649976 0.040537 FIRE: 9 16:23:12 -1742.654276 0.028385 FIRE: 10 16:23:12 -1742.657955 0.016267 FIRE: 11 16:23:12 -1742.660509 0.014039 FIRE: 12 16:23:12 -1742.661722 0.014347 FIRE: 13 16:23:12 -1742.661619 0.025609 FIRE: 14 16:23:12 -1742.661712 0.025136 FIRE: 15 16:23:12 -1742.661894 0.024199 FIRE: 16 16:23:12 -1742.662152 0.022817 FIRE: 17 16:23:12 -1742.662488 0.021018 FIRE: 18 16:23:12 -1742.662857 0.018841 FIRE: 19 16:23:12 -1742.663273 0.016331 FIRE: 20 16:23:12 -1742.663655 0.013545 FIRE: 21 16:23:12 -1742.664058 0.010224 FIRE: 22 16:23:12 -1742.664457 0.006378 FIRE: 23 16:23:12 -1742.664797 0.003569 FIRE: 24 16:23:12 -1742.665046 0.002806 FIRE: 25 16:23:12 -1742.665200 0.006450 FIRE: 26 16:23:12 -1742.665261 0.009690 FIRE: 27 16:23:13 -1742.665271 0.009560 FIRE: 28 16:23:13 -1742.665295 0.009303 FIRE: 29 16:23:13 -1742.665327 0.008921 FIRE: 30 16:23:13 -1742.665362 0.008422 FIRE: 31 16:23:13 -1742.665404 0.007813 FIRE: 32 16:23:13 -1742.665450 0.007105 FIRE: 33 16:23:13 -1742.665498 0.006310 FIRE: 34 16:23:13 -1742.665560 0.005349 FIRE: 35 16:23:13 -1742.665617 0.004214 FIRE: 36 16:23:13 -1742.665684 0.002912 FIRE: 37 16:23:13 -1742.665744 0.001481 FIRE: 38 16:23:13 -1742.665792 0.001526 FIRE: 39 16:23:13 -1742.665855 0.001702 FIRE: 40 16:23:13 -1742.665915 0.002531 FIRE: 41 16:23:13 -1742.665963 0.003258 FIRE: 42 16:23:13 -1742.666018 0.003433 FIRE: 43 16:23:13 -1742.666074 0.002963 FIRE: 44 16:23:13 -1742.666159 0.001838 FIRE: 45 16:23:13 -1742.666197 0.000801 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.591099 Iterations: 290 Function evaluations: 577 Current VFE: 0.5910992754813833 Energy of Supercell: -1745.2783545594987 Unrelaxed Cell Volume: 26187.844627172224 Current Relaxed Cell Volume: 26174.457736837976 Current Relaxation Volume: 13.386890334248164 Current Cell: [[2.96916788e+01 0.00000000e+00 0.00000000e+00] [1.40771254e-04 2.96915332e+01 0.00000000e+00] [1.01499419e-04 1.59957539e-06 2.96900080e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:23:31 -1742.667257 0.000854 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.591099 Iterations: 290 Function evaluations: 564 Step Time Energy fmax FIRE: 0 16:23:47 -1742.667258 0.000854 FIRE: 1 16:23:47 -1742.667257 0.000830 FIRE: 2 16:23:47 -1742.667258 0.000784 FIRE: 3 16:23:47 -1742.667260 0.000716 FIRE: 4 16:23:47 -1742.667261 0.000629 FIRE: 5 16:23:47 -1742.667263 0.000525 FIRE: 6 16:23:47 -1742.667265 0.000409 FIRE: 7 16:23:47 -1742.667267 0.000293 FIRE: 8 16:23:47 -1742.667269 0.000257 FIRE: 9 16:23:47 -1742.667269 0.000291 FIRE: 10 16:23:47 -1742.667268 0.000299 FIRE: 11 16:23:47 -1742.667265 0.000271 FIRE: 12 16:23:47 -1742.667265 0.000346 FIRE: 13 16:23:47 -1742.667263 0.000365 FIRE: 14 16:23:47 -1742.667264 0.000325 FIRE: 15 16:23:48 -1742.667264 0.000259 FIRE: 16 16:23:48 -1742.667266 0.000405 FIRE: 17 16:23:48 -1742.667266 0.000469 FIRE: 18 16:23:48 -1742.667263 0.000398 FIRE: 19 16:23:48 -1742.667263 0.000378 FIRE: 20 16:23:48 -1742.667264 0.000339 Optimization terminated successfully. Current function value: 0.591086 Iterations: 429 Function evaluations: 863 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.5910857384005794 Vacancy Formation Energy (unrelaxed): 0.6328356153665027 Unrelaxed Cell Volume: 26187.844627172224 Relaxed Cell Volume: 26174.457736837976 Relaxation Volume: 13.386890334248164 Relaxed Cell Vector: [29.69172302979556, 0.00013974613850735874, 29.691808763672526, 0.00010159145077488931, 1.670557253910874e-06, 29.689556726188933] Unrelaxed Cell Vector: [29.69613429307941, 0.0, 29.69613429307941, 0.0, 0.0, 29.69613429307941] Relaxed Cell: [[2.96917230e+01 0.00000000e+00 0.00000000e+00] [1.39746139e-04 2.96918088e+01 0.00000000e+00] [1.01591451e-04 1.67055725e-06 2.96895567e+01]] Unrelaxed Cell: [[29.69613429 0. 0. ] [ 0. 29.69613429 0. ] [ 0. 0. 29.69613429]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.6328356153545656, 0.6328356153561572, 0.6328356153665027] Formation Energy By Size: [0.5904451173204279, 0.5907717509348913, 0.5910857384005794] Relaxation Volume By Size: [12.1670603747516, 12.419894671897055, 13.386890334248164] [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: [0.63283562 0.63283562] Fitting Results: (array([ 6.32835615e-01, -2.08734788e-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 0.59077175] Fitting Results: (array([ 0.59111445, -0.0428372 ]), 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: [12.16706037 12.41989467] Fitting Results: (array([ 12.68516344, -33.15859635]), 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: [0.63283562 0.63283562] Fitting Results: (array([ 6.32835615e-01, -3.06954283e-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: [0.59077175 0.59108574] Fitting Results: (array([ 0.59151704, -0.09316112]), 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: [12.41989467 13.38689033] Fitting Results: (array([ 14.71518108, -286.91080092]), 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: [0.63283562 0.63283562 0.63283562] Fitting Results: (array([ 6.32835615e-01, -9.36237906e-10]), array([2.8388866e-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: [0.59044512 0.59077175 0.59108574] Fitting Results: (array([ 0.59129151, -0.05563446]), array([8.78458149e-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: [12.16706037 12.41989467 13.38689033] Fitting Results: (array([ 13.57798756, -97.68725816]), array([0.223353]), 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: [0.63283562 0.63283562 0.63283562] Fitting Results: (array([ 6.32835615e-01, -1.54770178e-08, 5.04804796e-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 0.59077175 0.59108574] Fitting Results: (array([ 0.59184231, -0.31141896, 0.88799391]), 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: [12.16706037 12.41989467 13.38689033] Fitting Results: (array([ 16.35532778, -1387.44923644, 4477.60049029]), 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: [0.63283562 0.63283562 0.63283562] Fitting Results: (array([ 6.32835615e-01, -8.61094020e-09, 9.75790794e-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 0.59077175 0.59108574] Fitting Results: (array([ 0.59174758, -0.19063891, 1.71649773]), 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: [12.16706037 12.41989467 13.38689033] Fitting Results: (array([ 15.87766611, -778.43060778, 8655.22945211]), 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: [0.63283562 0.63283562 0.63283562] Fitting Results: (array([ 6.32835615e-01, -6.35555331e-09, 2.60182506e-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 0.59077175 0.59108574] Fitting Results: (array([ 0.59168655, -0.15096476, 4.57682817]), 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: [12.16706037 12.41989467 13.38689033] Fitting Results: (array([ 1.55699253e+01, -5.78378596e+02, 2.30780952e+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: [[0.6328356153578266, 0.6328356153807135], [0.6328356153678927], [0.6328356153992046], [0.6328356153938197], [0.6328356153903498]] Formation Energy Fits By Size: [[0.5911144484976066, 0.5915170398644368], [0.5912915126152803], [0.5918423123594917], [0.5917475829044565], [0.5916865520188914]] Relaxation Volume Fits By Size: [[12.685163442672607, 14.715181079235954], [13.57798755986686], [16.355327778975862], [15.877666109433521], [15.569925347262622]] [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" 0.6328356153807135 "source-unit" "eV" "source-std-uncert-value" 1.3537080803884133e-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" 4.949355715513235 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355715513235 "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" 2.0199980955550805 "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" 4.949355715513235 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.949355715513235 "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" 0.5915170398644368 "source-unit" "eV" "source-std-uncert-value" 0.00032555406401381826 } "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" 4.949355715513235 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355715513235 "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" 2.0199980955550805 "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" 4.949355715513235 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.949355715513235 "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" 14.715181079235954 "source-unit" "angstrom^3" "source-std-uncert-value" 1.6442410984268268 } "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" 4.949355715513235 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355715513235 "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" ] } } ]