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: Fe bcc Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 [2.848074048757553] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.24037024 0. 0. ] [ 0. 14.24037024 0. ] [ 0. 0. 14.24037024]] Unrelaxed Cell Vector: [14.240370243787766, 0.0, 14.240370243787766, 0.0, 0.0, 14.240370243787766] Unrelaxed Cell Energy: -445.24547639322014 Energy of Unrelaxed Cell With Vacancy: -445.24547639322014 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:38:55 -441.683513* 0.4767 FIRE: 1 17:38:55 -441.704698* 0.4419 FIRE: 2 17:38:56 -441.741521* 0.3807 FIRE: 3 17:38:56 -441.786536* 0.3072 FIRE: 4 17:38:56 -441.834470* 0.2355 FIRE: 5 17:38:56 -441.883405* 0.1809 FIRE: 6 17:38:57 -441.933072* 0.1715 FIRE: 7 17:38:57 -441.983058* 0.1448 FIRE: 8 17:38:57 -442.037722* 0.1094 FIRE: 9 17:38:58 -442.095954* 0.0959 FIRE: 10 17:38:58 -442.156099* 0.0777 FIRE: 11 17:38:58 -442.214259* 0.0725 FIRE: 12 17:39:00 -442.261999* 0.0757 FIRE: 13 17:39:00 -442.289336* 0.0891 FIRE: 14 17:39:01 -442.292082* 0.0759 FIRE: 15 17:39:02 -442.293992* 0.0709 FIRE: 16 17:39:04 -442.297345* 0.0614 FIRE: 17 17:39:06 -442.301408* 0.0484 FIRE: 18 17:39:06 -442.305471* 0.0336 FIRE: 19 17:39:07 -442.309069* 0.0255 FIRE: 20 17:39:07 -442.312005* 0.0279 FIRE: 21 17:39:09 -442.314232* 0.0308 FIRE: 22 17:39:10 -442.315867* 0.0322 FIRE: 23 17:39:11 -442.316710* 0.0257 FIRE: 24 17:39:13 -442.316710* 0.0200 FIRE: 25 17:39:14 -442.316798* 0.0193 FIRE: 26 17:39:15 -442.316961* 0.0181 FIRE: 27 17:39:17 -442.317180* 0.0164 FIRE: 28 17:39:18 -442.317428* 0.0142 FIRE: 29 17:39:19 -442.317679* 0.0118 FIRE: 30 17:39:20 -442.317914* 0.0099 FIRE: 31 17:39:22 -442.318117* 0.0085 FIRE: 32 17:39:23 -442.318296* 0.0082 FIRE: 33 17:39:25 -442.318433* 0.0074 FIRE: 34 17:39:26 -442.318508* 0.0055 FIRE: 35 17:39:27 -442.318507* 0.0071 FIRE: 36 17:39:28 -442.318510* 0.0069 FIRE: 37 17:39:29 -442.318517* 0.0067 FIRE: 38 17:39:30 -442.318527* 0.0063 FIRE: 39 17:39:32 -442.318539* 0.0058 FIRE: 40 17:39:32 -442.318553* 0.0052 FIRE: 41 17:39:33 -442.318567* 0.0045 FIRE: 42 17:39:34 -442.318582* 0.0038 FIRE: 43 17:39:35 -442.318597* 0.0034 FIRE: 44 17:39:35 -442.318613* 0.0030 FIRE: 45 17:39:36 -442.318627* 0.0030 FIRE: 46 17:39:37 -442.318639* 0.0028 FIRE: 47 17:39:38 -442.318646* 0.0022 FIRE: 48 17:39:39 -442.318649* 0.0020 FIRE: 49 17:39:40 -442.318650* 0.0020 FIRE: 50 17:39:40 -442.318650* 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -16.979981 Iterations: 684 Function evaluations: 1141 Current VFE: -16.97998072370501 Energy of Supercell: -445.24547639322014 Unrelaxed Cell Volume: 2887.7782612962246 Current Relaxed Cell Volume: 2833.008186713912 Current Relaxation Volume: 54.770074582312645 Current Cell: [[ 1.76070317e+01 0.00000000e+00 0.00000000e+00] [ 8.93486592e-05 1.26847187e+01 0.00000000e+00] [-1.51104170e-04 2.65852959e-04 1.26847188e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:46:02 -460.444475* 3.3855 FIRE: 1 17:46:02 -461.532397* 2.1656 FIRE: 2 17:46:02 -462.745838* 1.0710 FIRE: 3 17:46:02 -463.476925* 0.8617 FIRE: 4 17:46:03 -463.904535* 0.6070 FIRE: 5 17:46:03 -464.121787* 0.6433 FIRE: 6 17:46:03 -464.163584* 0.5947 FIRE: 7 17:46:03 -464.187246* 0.5726 FIRE: 8 17:46:04 -464.231013* 0.5381 FIRE: 9 17:46:04 -464.288455* 0.4881 FIRE: 10 17:46:04 -464.351485* 0.4249 FIRE: 11 17:46:05 -464.411841* 0.3515 FIRE: 12 17:46:05 -464.462547* 0.2726 FIRE: 13 17:46:05 -464.499155* 0.2034 FIRE: 14 17:46:05 -464.522034* 0.2075 FIRE: 15 17:46:06 -464.529842* 0.1998 FIRE: 16 17:46:06 -464.530720* 0.1981 FIRE: 17 17:46:06 -464.532429* 0.1946 FIRE: 18 17:46:06 -464.534873* 0.1895 FIRE: 19 17:46:07 -464.537923* 0.1827 FIRE: 20 17:46:07 -464.541419* 0.1744 FIRE: 21 17:46:07 -464.545186* 0.1645 FIRE: 22 17:46:07 -464.549047* 0.1534 FIRE: 23 17:46:08 -464.553229* 0.1396 FIRE: 24 17:46:08 -464.557528* 0.1228 FIRE: 25 17:46:08 -464.561694* 0.1031 FIRE: 26 17:46:09 -464.565501* 0.0804 FIRE: 27 17:46:09 -464.568868* 0.0922 FIRE: 28 17:46:09 -464.571950* 0.1028 FIRE: 29 17:46:09 -464.575080* 0.1057 FIRE: 30 17:46:10 -464.578568* 0.0987 FIRE: 31 17:46:10 -464.582403* 0.0807 FIRE: 32 17:46:10 -464.586029* 0.0521 FIRE: 33 17:46:10 -464.588404* 0.0352 FIRE: 34 17:46:11 -464.588653* 0.0357 FIRE: 35 17:46:11 -464.588757* 0.0348 FIRE: 36 17:46:11 -464.588952* 0.0331 FIRE: 37 17:46:11 -464.589209* 0.0307 FIRE: 38 17:46:12 -464.589495* 0.0276 FIRE: 39 17:46:12 -464.589773* 0.0240 FIRE: 40 17:46:12 -464.590016* 0.0201 FIRE: 41 17:46:13 -464.590206* 0.0162 FIRE: 42 17:46:13 -464.590356* 0.0120 FIRE: 43 17:46:13 -464.590470* 0.0106 FIRE: 44 17:46:13 -464.590570* 0.0100 FIRE: 45 17:46:14 -464.590679* 0.0111 FIRE: 46 17:46:14 -464.590798* 0.0109 FIRE: 47 17:46:14 -464.590896* 0.0086 FIRE: 48 17:46:14 -464.590926* 0.0112 FIRE: 49 17:46:15 -464.590933* 0.0111 FIRE: 50 17:46:15 -464.590945* 0.0109 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -21.435504 Iterations: 201 Function evaluations: 430 Current VFE: -21.435504180728856 Energy of Supercell: -445.24547639322014 Unrelaxed Cell Volume: 2887.7782612962246 Current Relaxed Cell Volume: 2818.6879778191933 Current Relaxation Volume: 69.09028347703133 Current Cell: [[ 1.77953335e+01 0.00000000e+00 0.00000000e+00] [ 9.17710457e-05 1.25854990e+01 0.00000000e+00] [-1.56803809e-04 2.46261147e-04 1.25854988e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:47:59 -464.899999* 0.0783 FIRE: 1 17:47:59 -464.900314* 0.0701 FIRE: 2 17:48:00 -464.900816* 0.0552 FIRE: 3 17:48:00 -464.901330* 0.0363 FIRE: 4 17:48:00 -464.901743* 0.0211 FIRE: 5 17:48:00 -464.902039* 0.0217 FIRE: 6 17:48:01 -464.902243* 0.0182 FIRE: 7 17:48:01 -464.902369* 0.0184 FIRE: 8 17:48:01 -464.902431* 0.0201 FIRE: 9 17:48:01 -464.902445* 0.0192 FIRE: 10 17:48:01 -464.902471* 0.0176 FIRE: 11 17:48:02 -464.902506* 0.0153 FIRE: 12 17:48:02 -464.902544* 0.0127 FIRE: 13 17:48:02 -464.902580* 0.0111 FIRE: 14 17:48:02 -464.902612* 0.0091 FIRE: 15 17:48:03 -464.902637* 0.0067 FIRE: 16 17:48:03 -464.902656* 0.0036 FIRE: 17 17:48:03 -464.902667* 0.0035 FIRE: 18 17:48:03 -464.902669* 0.0043 FIRE: 19 17:48:03 -464.902670* 0.0043 FIRE: 20 17:48:04 -464.902671* 0.0042 FIRE: 21 17:48:04 -464.902672* 0.0041 FIRE: 22 17:48:04 -464.902675* 0.0039 FIRE: 23 17:48:04 -464.902677* 0.0037 FIRE: 24 17:48:05 -464.902679* 0.0035 FIRE: 25 17:48:05 -464.902682* 0.0032 FIRE: 26 17:48:05 -464.902684* 0.0028 FIRE: 27 17:48:05 -464.902687* 0.0024 FIRE: 28 17:48:06 -464.902689* 0.0018 FIRE: 29 17:48:06 -464.902691* 0.0014 FIRE: 30 17:48:06 -464.902693* 0.0019 FIRE: 31 17:48:06 -464.902694* 0.0022 FIRE: 32 17:48:06 -464.902695* 0.0022 FIRE: 33 17:48:07 -464.902696* 0.0020 FIRE: 34 17:48:07 -464.902698* 0.0019 FIRE: 35 17:48:07 -464.902699* 0.0017 FIRE: 36 17:48:07 -464.902701* 0.0010 FIRE: 37 17:48:08 -464.902701* 0.0007 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: -21.438231 Iterations: 505 Function evaluations: 857 Current VFE: -21.438230504805176 Energy of Supercell: -445.24547639322014 Unrelaxed Cell Volume: 2887.7782612962246 Current Relaxed Cell Volume: 2818.6667768016305 Current Relaxation Volume: 69.11148449459415 Current Cell: [[ 1.77973198e+01 0.00000000e+00 0.00000000e+00] [ 1.56387268e-04 1.25847492e+01 0.00000000e+00] [-5.03138766e-05 6.31713650e-05 1.25847493e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:51:20 -464.902725* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -21.438231 Iterations: 398 Function evaluations: 686 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:53:55 -464.902725* 0.0007 FIRE: 1 17:53:55 -464.902725* 0.0007 FIRE: 2 17:53:55 -464.902726* 0.0006 FIRE: 3 17:53:55 -464.902726* 0.0004 FIRE: 4 17:53:55 -464.902726* 0.0003 FIRE: 5 17:53:56 -464.902726* 0.0003 FIRE: 6 17:53:56 -464.902726* 0.0003 FIRE: 7 17:53:56 -464.902726* 0.0002 FIRE: 8 17:53:56 -464.902726* 0.0002 FIRE: 9 17:53:57 -464.902726* 0.0002 FIRE: 10 17:53:57 -464.902726* 0.0002 FIRE: 11 17:53:57 -464.902726* 0.0001 FIRE: 12 17:53:57 -464.902726* 0.0001 FIRE: 13 17:53:57 -464.902726* 0.0001 FIRE: 14 17:53:58 -464.902726* 0.0001 FIRE: 15 17:53:58 -464.902726* 0.0001 FIRE: 16 17:53:58 -464.902726* 0.0001 FIRE: 17 17:53:58 -464.902726* 0.0001 FIRE: 18 17:53:59 -464.902726* 0.0001 FIRE: 19 17:53:59 -464.902726* 0.0001 FIRE: 20 17:53:59 -464.902726* 0.0001 Optimization terminated successfully. Current function value: -21.438232 Iterations: 366 Function evaluations: 697 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -21.438231846763415 Vacancy Formation Energy (unrelaxed): 1.780981905572844 Unrelaxed Cell Volume: 2887.7782612962246 Relaxed Cell Volume: 2818.6667768016305 Relaxation Volume: 69.11148449459415 Relaxed Cell Vector: [17.797338357856496, 1.550347844075305e-07, 12.584742843958157, -2.1412620766560543e-07, 2.348945630355752e-08, 12.584742939217168] Unrelaxed Cell Vector: [14.240370243787766, 0.0, 14.240370243787766, 0.0, 0.0, 14.240370243787766] Relaxed Cell: [[ 1.77973384e+01 0.00000000e+00 0.00000000e+00] [ 1.55034784e-07 1.25847428e+01 0.00000000e+00] [-2.14126208e-07 2.34894563e-08 1.25847429e+01]] Unrelaxed Cell: [[14.24037024 0. 0. ] [ 0. 14.24037024 0. ] [ 0. 0. 14.24037024]] Supercell Size: 6 Unrelaxed Cell: [[17.08844429 0. 0. ] [ 0. 17.08844429 0. ] [ 0. 0. 17.08844429]] Unrelaxed Cell Vector: [17.08844429254532, 0.0, 17.08844429254532, 0.0, 0.0, 17.08844429254532] Unrelaxed Cell Energy: -769.3841832074634 Energy of Unrelaxed Cell With Vacancy: -769.3841832074634 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:56:37 -765.822219* 0.4767 FIRE: 1 17:56:37 -765.843405* 0.4419 FIRE: 2 17:56:37 -765.880227* 0.3807 FIRE: 3 17:56:37 -765.925242* 0.3072 FIRE: 4 17:56:38 -765.973174* 0.2355 FIRE: 5 17:56:38 -766.022103* 0.1810 FIRE: 6 17:56:38 -766.071757* 0.1715 FIRE: 7 17:56:38 -766.121721* 0.1449 FIRE: 8 17:56:39 -766.176351* 0.1095 FIRE: 9 17:56:39 -766.234603* 0.0965 FIRE: 10 17:56:39 -766.295432* 0.0788 FIRE: 11 17:56:39 -766.358035* 0.0778 FIRE: 12 17:56:40 -766.422684* 0.0756 FIRE: 13 17:56:40 -766.490439* 0.0961 FIRE: 14 17:56:40 -766.558645* 0.0937 FIRE: 15 17:56:40 -766.611867* 0.0818 FIRE: 16 17:56:40 -766.640842* 0.0445 FIRE: 17 17:56:41 -766.644678* 0.0792 FIRE: 18 17:56:41 -766.648983* 0.0685 FIRE: 19 17:56:41 -766.655898* 0.0499 FIRE: 20 17:56:41 -766.663323* 0.0293 FIRE: 21 17:56:42 -766.670021* 0.0259 FIRE: 22 17:56:42 -766.675677* 0.0382 FIRE: 23 17:56:42 -766.680216* 0.0437 FIRE: 24 17:56:42 -766.683558* 0.0368 FIRE: 25 17:56:42 -766.686003* 0.0188 FIRE: 26 17:56:43 -766.687597* 0.0204 FIRE: 27 17:56:43 -766.688044* 0.0152 FIRE: 28 17:56:43 -766.688192* 0.0142 FIRE: 29 17:56:43 -766.688453* 0.0122 FIRE: 30 17:56:44 -766.688770* 0.0093 FIRE: 31 17:56:44 -766.689086* 0.0074 FIRE: 32 17:56:44 -766.689364* 0.0067 FIRE: 33 17:56:44 -766.689595* 0.0075 FIRE: 34 17:56:45 -766.689789* 0.0079 FIRE: 35 17:56:45 -766.689971* 0.0077 FIRE: 36 17:56:45 -766.690131* 0.0065 FIRE: 37 17:56:45 -766.690240* 0.0047 FIRE: 38 17:56:45 -766.690278* 0.0073 FIRE: 39 17:56:46 -766.690285* 0.0069 FIRE: 40 17:56:46 -766.690300* 0.0063 FIRE: 41 17:56:46 -766.690319* 0.0055 FIRE: 42 17:56:46 -766.690341* 0.0044 FIRE: 43 17:56:47 -766.690363* 0.0032 FIRE: 44 17:56:47 -766.690383* 0.0025 FIRE: 45 17:56:47 -766.690401* 0.0023 FIRE: 46 17:56:47 -766.690417* 0.0019 FIRE: 47 17:56:48 -766.690428* 0.0015 FIRE: 48 17:56:48 -766.690433* 0.0010 FIRE: 49 17:56:48 -766.690431* 0.0015 FIRE: 50 17:56:48 -766.690431* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -28.881594 Iterations: 668 Function evaluations: 1126 Current VFE: -28.881594365076694 Energy of Supercell: -769.3841832074634 Unrelaxed Cell Volume: 4990.0808355198715 Current Relaxed Cell Volume: 4903.802239178427 Current Relaxation Volume: 86.27859634144443 Current Cell: [[ 2.10903631e+01 0.00000000e+00 0.00000000e+00] [-4.63318874e-03 1.52484120e+01 0.00000000e+00] [-7.12824175e-03 -5.83425523e-04 1.52483999e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:01:04 -796.484796* 4.3649 FIRE: 1 18:01:04 -798.643559* 2.4345 FIRE: 2 18:01:04 -800.525105* 1.2895 FIRE: 3 18:01:05 -801.889241* 1.2022 FIRE: 4 18:01:05 -802.926810* 1.0563 FIRE: 5 18:01:05 -803.710734* 0.8451 FIRE: 6 18:01:05 -804.264938* 0.5728 FIRE: 7 18:01:06 -804.600718* 0.4644 FIRE: 8 18:01:06 -804.735689* 0.7232 FIRE: 9 18:01:06 -804.764606* 0.6838 FIRE: 10 18:01:06 -804.817877* 0.6086 FIRE: 11 18:01:06 -804.887373* 0.5046 FIRE: 12 18:01:07 -804.963121* 0.3814 FIRE: 13 18:01:07 -805.035307* 0.2502 FIRE: 14 18:01:07 -805.096089* 0.2127 FIRE: 15 18:01:07 -805.140911* 0.1956 FIRE: 16 18:01:08 -805.171081* 0.1754 FIRE: 17 18:01:08 -805.185052* 0.1635 FIRE: 18 18:01:08 -805.186486* 0.1792 FIRE: 19 18:01:08 -805.188244* 0.1768 FIRE: 20 18:01:08 -805.191652* 0.1721 FIRE: 21 18:01:09 -805.196503* 0.1651 FIRE: 22 18:01:09 -805.202504* 0.1560 FIRE: 23 18:01:09 -805.209303* 0.1451 FIRE: 24 18:01:09 -805.216509* 0.1325 FIRE: 25 18:01:10 -805.223729* 0.1187 FIRE: 26 18:01:10 -805.231284* 0.1024 FIRE: 27 18:01:10 -805.238630* 0.0843 FIRE: 28 18:01:10 -805.245102* 0.0688 FIRE: 29 18:01:11 -805.250113* 0.0720 FIRE: 30 18:01:11 -805.253504* 0.0720 FIRE: 31 18:01:11 -805.255791* 0.0846 FIRE: 32 18:01:11 -805.257991* 0.0864 FIRE: 33 18:01:11 -805.261128* 0.0766 FIRE: 34 18:01:12 -805.265644* 0.0654 FIRE: 35 18:01:12 -805.270852* 0.0477 FIRE: 36 18:01:12 -805.274744* 0.0315 FIRE: 37 18:01:12 -805.274848* 0.0329 FIRE: 38 18:01:13 -805.274985* 0.0319 FIRE: 39 18:01:13 -805.275236* 0.0299 FIRE: 40 18:01:13 -805.275563* 0.0271 FIRE: 41 18:01:13 -805.275919* 0.0236 FIRE: 42 18:01:13 -805.276256* 0.0194 FIRE: 43 18:01:14 -805.276540* 0.0149 FIRE: 44 18:01:14 -805.276760* 0.0117 FIRE: 45 18:01:14 -805.276942* 0.0164 FIRE: 46 18:01:14 -805.277108* 0.0202 FIRE: 47 18:01:15 -805.277293* 0.0209 FIRE: 48 18:01:15 -805.277518* 0.0179 FIRE: 49 18:01:15 -805.277753* 0.0112 FIRE: 50 18:01:15 -805.277911* 0.0041 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -38.457632 Iterations: 667 Function evaluations: 1126 Current VFE: -38.45763196044652 Energy of Supercell: -769.3841832074634 Unrelaxed Cell Volume: 4990.0808355198715 Current Relaxed Cell Volume: 4870.96351495457 Current Relaxation Volume: 119.11732056530127 Current Cell: [[ 2.13554955e+01 0.00000000e+00 0.00000000e+00] [-5.76295455e-05 1.51026311e+01 0.00000000e+00] [-3.58663724e-05 -1.28242436e-03 1.51026309e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:05:31 -806.060833* 0.0989 FIRE: 1 18:05:31 -806.061360* 0.0884 FIRE: 2 18:05:31 -806.062196* 0.0691 FIRE: 3 18:05:32 -806.063045* 0.0447 FIRE: 4 18:05:32 -806.063710* 0.0253 FIRE: 5 18:05:32 -806.064148* 0.0255 FIRE: 6 18:05:32 -806.064393* 0.0213 FIRE: 7 18:05:33 -806.064476* 0.0298 FIRE: 8 18:05:33 -806.064496* 0.0291 FIRE: 9 18:05:33 -806.064533* 0.0276 FIRE: 10 18:05:33 -806.064584* 0.0255 FIRE: 11 18:05:33 -806.064644* 0.0228 FIRE: 12 18:05:34 -806.064708* 0.0196 FIRE: 13 18:05:34 -806.064770* 0.0161 FIRE: 14 18:05:34 -806.064826* 0.0124 FIRE: 15 18:05:34 -806.064876* 0.0082 FIRE: 16 18:05:35 -806.064915* 0.0047 FIRE: 17 18:05:35 -806.064942* 0.0069 FIRE: 18 18:05:35 -806.064957* 0.0097 FIRE: 19 18:05:35 -806.064967* 0.0114 FIRE: 20 18:05:36 -806.064980* 0.0115 FIRE: 21 18:05:36 -806.065001* 0.0099 FIRE: 22 18:05:36 -806.065028* 0.0069 FIRE: 23 18:05:36 -806.065052* 0.0046 FIRE: 24 18:05:36 -806.065059* 0.0024 FIRE: 25 18:05:37 -806.065061* 0.0023 FIRE: 26 18:05:37 -806.065065* 0.0022 FIRE: 27 18:05:37 -806.065069* 0.0020 FIRE: 28 18:05:37 -806.065073* 0.0018 FIRE: 29 18:05:38 -806.065078* 0.0015 FIRE: 30 18:05:38 -806.065081* 0.0011 FIRE: 31 18:05:38 -806.065084* 0.0010 FIRE: 32 18:05:38 -806.065085* 0.0012 FIRE: 33 18:05:38 -806.065086* 0.0012 FIRE: 34 18:05:39 -806.065087* 0.0011 FIRE: 35 18:05:39 -806.065087* 0.0011 FIRE: 36 18:05:39 -806.065087* 0.0010 FIRE: 37 18:05:39 -806.065088* 0.0009 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: -38.461918 Iterations: 267 Function evaluations: 518 Current VFE: -38.46191839980622 Energy of Supercell: -769.3841832074634 Unrelaxed Cell Volume: 4990.0808355198715 Current Relaxed Cell Volume: 4870.939956194951 Current Relaxation Volume: 119.1408793249202 Current Cell: [[ 2.13573334e+01 0.00000000e+00 0.00000000e+00] [-6.76624835e-05 1.51019445e+01 0.00000000e+00] [-4.90706733e-05 -9.43820797e-06 1.51019448e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:07:37 -806.065120* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -38.461918 Iterations: 212 Function evaluations: 428 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:09:14 -806.065120* 0.0010 FIRE: 1 18:09:14 -806.065120* 0.0009 FIRE: 2 18:09:14 -806.065121* 0.0007 FIRE: 3 18:09:15 -806.065122* 0.0004 FIRE: 4 18:09:15 -806.065122* 0.0005 FIRE: 5 18:09:15 -806.065122* 0.0007 FIRE: 6 18:09:15 -806.065122* 0.0007 FIRE: 7 18:09:16 -806.065122* 0.0007 FIRE: 8 18:09:16 -806.065122* 0.0006 FIRE: 9 18:09:16 -806.065122* 0.0005 FIRE: 10 18:09:16 -806.065122* 0.0005 FIRE: 11 18:09:17 -806.065122* 0.0004 FIRE: 12 18:09:17 -806.065122* 0.0003 FIRE: 13 18:09:17 -806.065122* 0.0002 FIRE: 14 18:09:17 -806.065122* 0.0002 FIRE: 15 18:09:17 -806.065122* 0.0002 FIRE: 16 18:09:18 -806.065122* 0.0003 FIRE: 17 18:09:18 -806.065122* 0.0003 FIRE: 18 18:09:18 -806.065122* 0.0002 FIRE: 19 18:09:18 -806.065122* 0.0002 FIRE: 20 18:09:19 -806.065122* 0.0001 Optimization terminated successfully. Current function value: -38.461921 Iterations: 273 Function evaluations: 552 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -38.461921153169214 Vacancy Formation Energy (unrelaxed): 1.7809819055726166 Unrelaxed Cell Volume: 4990.0808355198715 Relaxed Cell Volume: 4870.939956194951 Relaxation Volume: 119.1408793249202 Relaxed Cell Vector: [21.357323707102633, -2.2289431528901644e-07, 15.101947846704682, -7.581187600387854e-08, -1.4145961747523249e-05, 15.1019478405256] Unrelaxed Cell Vector: [17.08844429254532, 0.0, 17.08844429254532, 0.0, 0.0, 17.08844429254532] Relaxed Cell: [[ 2.13573237e+01 0.00000000e+00 0.00000000e+00] [-2.22894315e-07 1.51019478e+01 0.00000000e+00] [-7.58118760e-08 -1.41459617e-05 1.51019478e+01]] Unrelaxed Cell: [[17.08844429 0. 0. ] [ 0. 17.08844429 0. ] [ 0. 0. 17.08844429]] Supercell Size: 7 Unrelaxed Cell: [[19.93651834 0. 0. ] [ 0. 19.93651834 0. ] [ 0. 0. 19.93651834]] Unrelaxed Cell Vector: [19.93651834130287, 0.0, 19.93651834130287, 0.0, 0.0, 19.93651834130287] Unrelaxed Cell Energy: -1221.7535872230249 Energy of Unrelaxed Cell With Vacancy: -1221.7535872230249 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:11:24 -1218.191623* 0.4767 FIRE: 1 18:11:25 -1218.212809* 0.4419 FIRE: 2 18:11:25 -1218.249632* 0.3807 FIRE: 3 18:11:25 -1218.294646* 0.3072 FIRE: 4 18:11:25 -1218.342578* 0.2355 FIRE: 5 18:11:26 -1218.391506* 0.1810 FIRE: 6 18:11:26 -1218.441161* 0.1715 FIRE: 7 18:11:26 -1218.491123* 0.1449 FIRE: 8 18:11:26 -1218.545749* 0.1095 FIRE: 9 18:11:26 -1218.603990* 0.0966 FIRE: 10 18:11:27 -1218.664799* 0.0789 FIRE: 11 18:11:27 -1218.727465* 0.0778 FIRE: 12 18:11:27 -1218.793248* 0.0756 FIRE: 13 18:11:27 -1218.868295* 0.0969 FIRE: 14 18:11:28 -1218.962299* 0.0985 FIRE: 15 18:11:28 -1219.064324* 0.0898 FIRE: 16 18:11:28 -1219.161769* 0.0930 FIRE: 17 18:11:28 -1219.247835* 0.0900 FIRE: 18 18:11:29 -1219.324059* 0.0705 FIRE: 19 18:11:29 -1219.393712* 0.0598 FIRE: 20 18:11:29 -1219.459460* 0.0445 FIRE: 21 18:11:29 -1219.516213* 0.0377 FIRE: 22 18:11:29 -1219.554961* 0.0320 FIRE: 23 18:11:30 -1219.569143* 0.0344 FIRE: 24 18:11:30 -1219.574082* 0.0267 FIRE: 25 18:11:30 -1219.579424* 0.0212 FIRE: 26 18:11:30 -1219.584119* 0.0186 FIRE: 27 18:11:31 -1219.587954* 0.0228 FIRE: 28 18:11:31 -1219.591788* 0.0189 FIRE: 29 18:11:31 -1219.595911* 0.0144 FIRE: 30 18:11:31 -1219.599444* 0.0146 FIRE: 31 18:11:32 -1219.601660* 0.0178 FIRE: 32 18:11:32 -1219.602490* 0.0121 FIRE: 33 18:11:32 -1219.602920* 0.0109 FIRE: 34 18:11:32 -1219.603543* 0.0124 FIRE: 35 18:11:32 -1219.604147* 0.0151 FIRE: 36 18:11:33 -1219.604669* 0.0102 FIRE: 37 18:11:33 -1219.605093* 0.0074 FIRE: 38 18:11:33 -1219.605430* 0.0080 FIRE: 39 18:11:33 -1219.605729* 0.0076 FIRE: 40 18:11:34 -1219.606079* 0.0090 FIRE: 41 18:11:34 -1219.606521* 0.0080 FIRE: 42 18:11:34 -1219.606969* 0.0066 FIRE: 43 18:11:34 -1219.607307* 0.0037 FIRE: 44 18:11:35 -1219.607365* 0.0077 FIRE: 45 18:11:35 -1219.607402* 0.0059 FIRE: 46 18:11:35 -1219.607455* 0.0046 FIRE: 47 18:11:35 -1219.607506* 0.0042 FIRE: 48 18:11:35 -1219.607556* 0.0045 FIRE: 49 18:11:36 -1219.607606* 0.0027 FIRE: 50 18:11:36 -1219.607651* 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -38.101241 Iterations: 451 Function evaluations: 797 Current VFE: -38.10124055443248 Energy of Supercell: -1221.7535872230249 Unrelaxed Cell Volume: 7924.063548996834 Current Relaxed Cell Volume: 7821.4407369982055 Current Relaxation Volume: 102.6228119986281 Current Cell: [[ 2.44110407e+01 0.00000000e+00 0.00000000e+00] [-2.83360282e-04 1.78998849e+01 0.00000000e+00] [ 1.43184151e-04 -1.00154410e-04 1.78998844e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:38 -1258.073846* 5.1453 FIRE: 1 18:14:39 -1262.089871* 2.7827 FIRE: 2 18:14:39 -1265.248532* 1.6636 FIRE: 3 18:14:39 -1267.860514* 1.6004 FIRE: 4 18:14:39 -1270.074142* 1.5026 FIRE: 5 18:14:39 -1271.960711* 1.3680 FIRE: 6 18:14:40 -1273.556112* 1.2002 FIRE: 7 18:14:40 -1274.882082* 1.0059 FIRE: 8 18:14:40 -1275.959133* 0.7919 FIRE: 9 18:14:40 -1276.807050* 0.5661 FIRE: 10 18:14:41 -1277.446389* 0.4273 FIRE: 11 18:14:41 -1277.897563* 0.5651 FIRE: 12 18:14:41 -1278.179876* 0.5994 FIRE: 13 18:14:41 -1278.312207* 0.5344 FIRE: 14 18:14:41 -1278.315633* 0.4880 FIRE: 15 18:14:42 -1278.422122* 0.4191 FIRE: 16 18:14:42 -1278.587159* 0.2995 FIRE: 17 18:14:42 -1278.743229* 0.1636 FIRE: 18 18:14:42 -1278.840983* 0.2045 FIRE: 19 18:14:43 -1278.872766* 0.2164 FIRE: 20 18:14:43 -1278.876495* 0.2082 FIRE: 21 18:14:43 -1278.883378* 0.1921 FIRE: 22 18:14:43 -1278.892389* 0.1692 FIRE: 23 18:14:44 -1278.902266* 0.1410 FIRE: 24 18:14:44 -1278.911795* 0.1099 FIRE: 25 18:14:44 -1278.920096* 0.0896 FIRE: 26 18:14:44 -1278.926855* 0.1136 FIRE: 27 18:14:44 -1278.932884* 0.1319 FIRE: 28 18:14:45 -1278.938720* 0.1394 FIRE: 29 18:14:45 -1278.945218* 0.1318 FIRE: 30 18:14:45 -1278.952914* 0.1064 FIRE: 31 18:14:45 -1278.961427* 0.0645 FIRE: 32 18:14:46 -1278.969485* 0.0457 FIRE: 33 18:14:46 -1278.975973* 0.0427 FIRE: 34 18:14:46 -1278.980916* 0.0522 FIRE: 35 18:14:46 -1278.984460* 0.0433 FIRE: 36 18:14:47 -1278.985675* 0.0471 FIRE: 37 18:14:47 -1278.986098* 0.0448 FIRE: 38 18:14:47 -1278.986841* 0.0406 FIRE: 39 18:14:47 -1278.987734* 0.0349 FIRE: 40 18:14:47 -1278.988597* 0.0281 FIRE: 41 18:14:48 -1278.989297* 0.0212 FIRE: 42 18:14:48 -1278.989795* 0.0175 FIRE: 43 18:14:48 -1278.990144* 0.0188 FIRE: 44 18:14:48 -1278.990455* 0.0181 FIRE: 45 18:14:49 -1278.990776* 0.0181 FIRE: 46 18:14:49 -1278.991103* 0.0179 FIRE: 47 18:14:49 -1278.991375* 0.0140 FIRE: 48 18:14:49 -1278.991516* 0.0103 FIRE: 49 18:14:50 -1278.991541* 0.0098 FIRE: 50 18:14:50 -1278.991586* 0.0089 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -62.208375 Iterations: 194 Function evaluations: 415 Current VFE: -62.208375123692804 Energy of Supercell: -1221.7535872230249 Unrelaxed Cell Volume: 7924.063548996834 Current Relaxed Cell Volume: 7735.157159992752 Current Relaxation Volume: 188.90638900408157 Current Cell: [[ 2.49149682e+01 0.00000000e+00 0.00000000e+00] [-2.74300260e-04 1.76199391e+01 0.00000000e+00] [ 1.45444467e-04 -1.03110132e-04 1.76199391e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:16:24 -1282.180980* 0.1496 FIRE: 1 18:16:25 -1282.182282* 0.1338 FIRE: 2 18:16:25 -1282.184338* 0.1052 FIRE: 3 18:16:25 -1282.186431* 0.0690 FIRE: 4 18:16:25 -1282.188108* 0.0419 FIRE: 5 18:16:26 -1282.189317* 0.0431 FIRE: 6 18:16:26 -1282.190142* 0.0359 FIRE: 7 18:16:26 -1282.190615* 0.0456 FIRE: 8 18:16:26 -1282.190824* 0.0533 FIRE: 9 18:16:27 -1282.190889* 0.0510 FIRE: 10 18:16:27 -1282.191011* 0.0467 FIRE: 11 18:16:27 -1282.191173* 0.0406 FIRE: 12 18:16:27 -1282.191355* 0.0331 FIRE: 13 18:16:27 -1282.191537* 0.0247 FIRE: 14 18:16:28 -1282.191704* 0.0162 FIRE: 15 18:16:28 -1282.191848* 0.0121 FIRE: 16 18:16:28 -1282.191977* 0.0091 FIRE: 17 18:16:28 -1282.192083* 0.0077 FIRE: 18 18:16:29 -1282.192161* 0.0074 FIRE: 19 18:16:29 -1282.192210* 0.0129 FIRE: 20 18:16:29 -1282.192246* 0.0180 FIRE: 21 18:16:29 -1282.192295* 0.0202 FIRE: 22 18:16:30 -1282.192374* 0.0186 FIRE: 23 18:16:30 -1282.192465* 0.0129 FIRE: 24 18:16:30 -1282.192531* 0.0060 FIRE: 25 18:16:30 -1282.192561* 0.0083 FIRE: 26 18:16:30 -1282.192569* 0.0075 FIRE: 27 18:16:31 -1282.192584* 0.0059 FIRE: 28 18:16:31 -1282.192602* 0.0039 FIRE: 29 18:16:31 -1282.192618* 0.0027 FIRE: 30 18:16:31 -1282.192630* 0.0026 FIRE: 31 18:16:32 -1282.192639* 0.0032 FIRE: 32 18:16:32 -1282.192644* 0.0036 FIRE: 33 18:16:32 -1282.192648* 0.0032 FIRE: 34 18:16:32 -1282.192649* 0.0030 FIRE: 35 18:16:32 -1282.192649* 0.0029 FIRE: 36 18:16:33 -1282.192650* 0.0028 FIRE: 37 18:16:33 -1282.192651* 0.0026 FIRE: 38 18:16:33 -1282.192652* 0.0024 FIRE: 39 18:16:33 -1282.192654* 0.0021 FIRE: 40 18:16:34 -1282.192655* 0.0018 FIRE: 41 18:16:34 -1282.192656* 0.0015 FIRE: 42 18:16:34 -1282.192657* 0.0011 FIRE: 43 18:16:34 -1282.192658* 0.0006 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: -62.220096 Iterations: 387 Function evaluations: 703 Current VFE: -62.22009557707884 Energy of Supercell: -1221.7535872230249 Unrelaxed Cell Volume: 7924.063548996834 Current Relaxed Cell Volume: 7735.1021017831035 Current Relaxation Volume: 188.96144721373003 Current Cell: [[ 2.49171556e+01 0.00000000e+00 0.00000000e+00] [-2.23776972e-05 1.76191029e+01 0.00000000e+00] [ 5.88544975e-06 -1.87907672e-04 1.76191030e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:19:15 -1282.192701* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -62.220096 Iterations: 270 Function evaluations: 514 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:21:12 -1282.192701* 0.0006 FIRE: 1 18:21:12 -1282.192701* 0.0006 FIRE: 2 18:21:12 -1282.192702* 0.0005 FIRE: 3 18:21:13 -1282.192702* 0.0004 FIRE: 4 18:21:13 -1282.192702* 0.0002 FIRE: 5 18:21:13 -1282.192702* 0.0002 FIRE: 6 18:21:13 -1282.192703* 0.0003 FIRE: 7 18:21:13 -1282.192703* 0.0003 FIRE: 8 18:21:14 -1282.192703* 0.0003 FIRE: 9 18:21:14 -1282.192703* 0.0003 FIRE: 10 18:21:14 -1282.192703* 0.0001 FIRE: 11 18:21:14 -1282.192703* 0.0001 FIRE: 12 18:21:15 -1282.192703* 0.0001 FIRE: 13 18:21:15 -1282.192703* 0.0001 FIRE: 14 18:21:15 -1282.192703* 0.0001 FIRE: 15 18:21:15 -1282.192703* 0.0001 FIRE: 16 18:21:16 -1282.192703* 0.0001 FIRE: 17 18:21:16 -1282.192703* 0.0000 FIRE: 18 18:21:16 -1282.192703* 0.0000 FIRE: 19 18:21:16 -1282.192703* 0.0000 FIRE: 20 18:21:16 -1282.192703* 0.0000 Optimization terminated successfully. Current function value: -62.220098 Iterations: 364 Function evaluations: 711 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -62.220098101617396 Vacancy Formation Energy (unrelaxed): 1.7809819055742082 Unrelaxed Cell Volume: 7924.063548996834 Relaxed Cell Volume: 7735.1021017831035 Relaxation Volume: 188.96144721373003 Relaxed Cell Vector: [24.917155195087318, 6.006376420177193e-07, 17.619103174484643, 2.218783401865854e-06, -7.071977862809048e-07, 17.619103200397078] Unrelaxed Cell Vector: [19.93651834130287, 0.0, 19.93651834130287, 0.0, 0.0, 19.93651834130287] Relaxed Cell: [[ 2.49171552e+01 0.00000000e+00 0.00000000e+00] [ 6.00637642e-07 1.76191032e+01 0.00000000e+00] [ 2.21878340e-06 -7.07197786e-07 1.76191032e+01]] Unrelaxed Cell: [[19.93651834 0. 0. ] [ 0. 19.93651834 0. ] [ 0. 0. 19.93651834]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.780981905572844, 1.7809819055726166, 1.7809819055742082] Formation Energy By Size: [-21.438231846763415, -38.461921153169214, -62.220098101617396] Relaxation Volume By Size: [69.11148449459415, 119.1408793249202, 188.96144721373003] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.78098191 1.78098191] Fitting Results: (array([1.78098191e+00, 6.73621429e-11]), 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: [-21.43823185 -38.46192115] Fitting Results: (array([ -61.84610976, 5050.98473926]), 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: [ 69.11148449 119.14087932] Fitting Results: (array([ 187.86257552, -14843.88637823]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.78098191 1.78098191] Fitting Results: (array([ 1.78098191e+00, -9.28585000e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-38.46192115 -62.2200981 ] Fitting Results: (array([ -102.62770614, 13859.80955714]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [119.14087932 188.96144721] Fitting Results: (array([ 307.71138945, -40731.23018698]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.78098191 1.78098191 1.78098191] Fitting Results: (array([ 1.78098191e+00, -2.21628474e-10]), array([8.24641637e-25]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-21.43823185 -38.46192115 -62.2200981 ] Fitting Results: (array([ -80.12840039, 7607.86940133]), array([64.50786803]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ 69.11148449 119.14087932 188.96144721] Fitting Results: (array([ 241.59050779, -22358.05015089]), array([557.12381783]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.78098191 1.78098191 1.78098191] Fitting Results: (array([ 1.78098191e+00, -6.27013899e-09, 2.57848842e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-21.43823185 -38.46192115 -62.2200981 ] Fitting Results: (array([-1.45382606e+02, 6.11039734e+04, -2.28054634e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [ 69.11148449 119.14087932 188.96144721] Fitting Results: (array([ 4.33359340e+02, -1.79572215e+05, 6.70206166e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.78098191 1.78098191 1.78098191] Fitting Results: (array([ 1.78098191e+00, -3.36521094e-09, 6.04463796e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-21.43823185 -38.46192115 -62.2200981 ] Fitting Results: (array([-1.33650797e+02, 3.54113119e+04, -5.34618532e+05]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ 69.11148449 119.14087932 188.96144721] Fitting Results: (array([ 3.98881940e+02, -1.04066710e+05, 1.57113509e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.78098191 1.78098191 1.78098191] Fitting Results: (array([ 1.78098191e+00, -2.40643769e-09, 1.95880813e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-21.43823185 -38.46192115 -62.2200981 ] Fitting Results: (array([-1.26011649e+02, 2.69314336e+04, -1.73246956e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [ 69.11148449 119.14087932 188.96144721] Fitting Results: (array([ 3.76432040e+02, -7.91460736e+04, 5.09137553e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[1.7809819055723046, 1.7809819055769154], [1.7809819055743719], [1.7809819055817488], [1.7809819055804228], [1.7809819055795597]] Formation Energy Fits By Size: [[-61.846109760869474, -102.62770613992296], [-80.12840039142826], [-145.38260556957567], [-133.65079665153635], [-126.01164901782047]] Relaxation Volume Fits By Size: [[187.862575520423, 307.711389449816], [241.5905077872025], [433.3593395370825], [398.8819401973286], [376.4320396386877]] [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" 1.7809819055769154 "source-unit" "eV" "source-std-uncert-value" 2.5245385586504993e-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" [ "bcc" ] } "host-a" { "source-value" 2.848074048757553 "source-unit" "angstrom" } "host-b" { "source-value" 2.848074048757553 "source-unit" "angstrom" } "host-c" { "source-value" 2.848074048757553 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.7809819055729106 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.848074048757553 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.848074048757553 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.848074048757553 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" -102.62770613992296 "source-unit" "eV" "source-std-uncert-value" 42.75489942965278 } "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" [ "bcc" ] } "host-a" { "source-value" 2.848074048757553 "source-unit" "angstrom" } "host-b" { "source-value" 2.848074048757553 "source-unit" "angstrom" } "host-c" { "source-value" 2.848074048757553 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.7809819055729106 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.848074048757553 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.848074048757553 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.848074048757553 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 307.711389449816 "source-unit" "angstrom^3" "source-std-uncert-value" 125.64795008729322 } "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" [ "bcc" ] } "host-a" { "source-value" 2.848074048757553 "source-unit" "angstrom" } "host-b" { "source-value" 2.848074048757553 "source-unit" "angstrom" } "host-c" { "source-value" 2.848074048757553 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } ]