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: Rb bcc LennardJones612_UniversalShifted__MO_959249795837_002 [4.84301491082] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[24.21507455 0. 0. ] [ 0. 24.21507455 0. ] [ 0. 0. 24.21507455]] Unrelaxed Cell Vector: [24.2150745541, 0.0, 24.2150745541, 0.0, 0.0, 24.2150745541] Unrelaxed Cell Energy: -931.839869478 Energy of Unrelaxed Cell With Vacancy: -931.839869478 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:37:24 -924.385151 0.5947 FIRE: 1 22:37:24 -924.417892 0.5626 FIRE: 2 22:37:24 -924.476917 0.5040 FIRE: 3 22:37:24 -924.552501 0.4291 FIRE: 4 22:37:24 -924.635941 0.3492 FIRE: 5 22:37:24 -924.722168 0.2748 FIRE: 6 22:37:24 -924.809414 0.2160 FIRE: 7 22:37:24 -924.897138 0.2048 FIRE: 8 22:37:24 -924.993635 0.1741 FIRE: 9 22:37:24 -925.097258 0.1327 FIRE: 10 22:37:24 -925.205579 0.1152 FIRE: 11 22:37:24 -925.315307 0.0954 FIRE: 12 22:37:24 -925.416281 0.0826 FIRE: 13 22:37:24 -925.494638 0.0793 FIRE: 14 22:37:24 -925.546802 0.0772 FIRE: 15 22:37:24 -925.571850 0.0802 FIRE: 16 22:37:24 -925.569202 0.0495 FIRE: 17 22:37:24 -925.571558 0.0466 FIRE: 18 22:37:24 -925.575749 0.0430 FIRE: 19 22:37:24 -925.580956 0.0384 FIRE: 20 22:37:24 -925.586371 0.0327 FIRE: 21 22:37:24 -925.591426 0.0262 FIRE: 22 22:37:24 -925.595805 0.0252 FIRE: 23 22:37:24 -925.599348 0.0317 FIRE: 24 22:37:24 -925.602189 0.0344 FIRE: 25 22:37:24 -925.603957 0.0292 FIRE: 26 22:37:24 -925.604377 0.0165 FIRE: 27 22:37:24 -925.604457 0.0159 FIRE: 28 22:37:24 -925.604607 0.0149 FIRE: 29 22:37:24 -925.604811 0.0133 FIRE: 30 22:37:24 -925.605047 0.0115 FIRE: 31 22:37:24 -925.605294 0.0099 FIRE: 32 22:37:24 -925.605534 0.0085 FIRE: 33 22:37:24 -925.605754 0.0092 FIRE: 34 22:37:24 -925.605965 0.0097 FIRE: 35 22:37:24 -925.606149 0.0091 FIRE: 36 22:37:24 -925.606291 0.0072 FIRE: 37 22:37:24 -925.606375 0.0042 FIRE: 38 22:37:24 -925.606401 0.0044 FIRE: 39 22:37:24 -925.606406 0.0043 FIRE: 40 22:37:24 -925.606416 0.0040 FIRE: 41 22:37:24 -925.606430 0.0037 FIRE: 42 22:37:24 -925.606447 0.0033 FIRE: 43 22:37:24 -925.606466 0.0028 FIRE: 44 22:37:24 -925.606485 0.0026 FIRE: 45 22:37:24 -925.606504 0.0024 FIRE: 46 22:37:24 -925.606522 0.0023 FIRE: 47 22:37:24 -925.606540 0.0023 FIRE: 48 22:37:24 -925.606556 0.0022 FIRE: 49 22:37:24 -925.606567 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -30.8719989152 Energy of Supercell: -931.839869478 Unrelaxed Cell Volume: 14198.9892868 Current Relaxed Cell Volume: 13906.3421771 Current Relaxation Volume: 292.647109722 Current Cell: [[2.99467229e+01 0.00000000e+00 0.00000000e+00] [3.31967668e-04 2.15492320e+01 0.00000000e+00] [8.42634298e-06 3.17970269e-04 2.15492327e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:37:51 -958.984509 3.7827 FIRE: 1 22:37:51 -960.411918 2.8235 FIRE: 2 22:37:51 -962.117925 1.7198 FIRE: 3 22:37:51 -963.334113 1.2060 FIRE: 4 22:37:51 -964.213104 1.0294 FIRE: 5 22:37:51 -964.851337 0.8222 FIRE: 6 22:37:51 -965.305447 0.5811 FIRE: 7 22:37:51 -965.607174 0.5578 FIRE: 8 22:37:51 -965.777187 0.4917 FIRE: 9 22:37:51 -965.826883 0.6002 FIRE: 10 22:37:51 -965.851430 0.5741 FIRE: 11 22:37:51 -965.896917 0.5239 FIRE: 12 22:37:51 -965.956811 0.4531 FIRE: 13 22:37:51 -966.022882 0.3670 FIRE: 14 22:37:51 -966.086719 0.2718 FIRE: 15 22:37:51 -966.141257 0.2273 FIRE: 16 22:37:51 -966.182072 0.1925 FIRE: 17 22:37:51 -966.210106 0.1746 FIRE: 18 22:37:51 -966.223981 0.1760 FIRE: 19 22:37:51 -966.226947 0.1990 FIRE: 20 22:37:51 -966.228462 0.1962 FIRE: 21 22:37:51 -966.231393 0.1905 FIRE: 22 22:37:51 -966.235552 0.1821 FIRE: 23 22:37:51 -966.240673 0.1712 FIRE: 24 22:37:51 -966.246436 0.1580 FIRE: 25 22:37:51 -966.252497 0.1427 FIRE: 26 22:37:51 -966.258509 0.1259 FIRE: 27 22:37:51 -966.264719 0.1058 FIRE: 28 22:37:51 -966.270654 0.0828 FIRE: 29 22:37:51 -966.275770 0.0665 FIRE: 30 22:37:51 -966.279640 0.0798 FIRE: 31 22:37:51 -966.282245 0.0878 FIRE: 32 22:37:51 -966.284088 0.0884 FIRE: 33 22:37:51 -966.285982 0.0804 FIRE: 34 22:37:51 -966.288630 0.0635 FIRE: 35 22:37:51 -966.292195 0.0605 FIRE: 36 22:37:51 -966.295971 0.0477 FIRE: 37 22:37:51 -966.298450 0.0265 FIRE: 38 22:37:51 -966.298177 0.0448 FIRE: 39 22:37:51 -966.298348 0.0430 FIRE: 40 22:37:51 -966.298661 0.0396 FIRE: 41 22:37:51 -966.299065 0.0348 FIRE: 42 22:37:51 -966.299497 0.0287 FIRE: 43 22:37:51 -966.299896 0.0217 FIRE: 44 22:37:51 -966.300218 0.0144 FIRE: 45 22:37:51 -966.300447 0.0135 FIRE: 46 22:37:51 -966.300616 0.0164 FIRE: 47 22:37:51 -966.300757 0.0177 FIRE: 48 22:37:51 -966.300919 0.0170 FIRE: 49 22:37:51 -966.301128 0.0138 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -38.703388 Iterations: 356 Function evaluations: 650 Current VFE: -38.7033878474 Energy of Supercell: -931.839869478 Unrelaxed Cell Volume: 14198.9892868 Current Relaxed Cell Volume: 13846.1930376 Current Relaxation Volume: 352.796249241 Current Cell: [[3.02504474e+01 0.00000000e+00 0.00000000e+00] [1.72242060e-04 2.13943597e+01 0.00000000e+00] [9.03602462e-06 4.67444670e-04 2.13943593e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:38:05 -966.815898 0.0975 FIRE: 1 22:38:05 -966.816392 0.0896 FIRE: 2 22:38:05 -966.817221 0.0748 FIRE: 3 22:38:05 -966.818138 0.0550 FIRE: 4 22:38:05 -966.818927 0.0330 FIRE: 5 22:38:05 -966.819487 0.0237 FIRE: 6 22:38:05 -966.819832 0.0240 FIRE: 7 22:38:05 -966.820025 0.0207 FIRE: 8 22:38:05 -966.820124 0.0278 FIRE: 9 22:38:05 -966.820147 0.0272 FIRE: 10 22:38:05 -966.820190 0.0260 FIRE: 11 22:38:05 -966.820250 0.0242 FIRE: 12 22:38:05 -966.820320 0.0219 FIRE: 13 22:38:05 -966.820395 0.0192 FIRE: 14 22:38:05 -966.820467 0.0162 FIRE: 15 22:38:05 -966.820532 0.0129 FIRE: 16 22:38:05 -966.820590 0.0092 FIRE: 17 22:38:05 -966.820633 0.0051 FIRE: 18 22:38:05 -966.820659 0.0063 FIRE: 19 22:38:05 -966.820668 0.0095 FIRE: 20 22:38:05 -966.820670 0.0093 FIRE: 21 22:38:05 -966.820673 0.0091 FIRE: 22 22:38:05 -966.820677 0.0088 FIRE: 23 22:38:05 -966.820682 0.0083 FIRE: 24 22:38:05 -966.820688 0.0078 FIRE: 25 22:38:06 -966.820695 0.0072 FIRE: 26 22:38:06 -966.820702 0.0065 FIRE: 27 22:38:06 -966.820709 0.0056 FIRE: 28 22:38:06 -966.820717 0.0046 FIRE: 29 22:38:06 -966.820724 0.0035 FIRE: 30 22:38:06 -966.820732 0.0022 FIRE: 31 22:38:06 -966.820738 0.0026 FIRE: 32 22:38:06 -966.820744 0.0031 FIRE: 33 22:38:06 -966.820750 0.0034 FIRE: 34 22:38:06 -966.820757 0.0035 FIRE: 35 22:38:06 -966.820764 0.0031 FIRE: 36 22:38:06 -966.820772 0.0024 FIRE: 37 22:38:06 -966.820777 0.0013 FIRE: 38 22:38:06 -966.820779 0.0008 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: -38.708319 Iterations: 301 Function evaluations: 553 Current VFE: -38.7083194723 Energy of Supercell: -931.839869478 Unrelaxed Cell Volume: 14198.9892868 Current Relaxed Cell Volume: 13846.0996731 Current Relaxation Volume: 352.889613741 Current Cell: [[ 3.02539600e+01 0.00000000e+00 0.00000000e+00] [ 1.62731245e-04 2.13930450e+01 0.00000000e+00] [ 1.55280977e-05 -4.48626900e-06 2.13930458e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:38:16 -966.820829 0.0011 FIRE: 1 22:38:16 -966.820830 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -38.708320 Iterations: 230 Function evaluations: 460 Current VFE: -38.7083199843 Energy of Supercell: -931.839869478 Unrelaxed Cell Volume: 14198.9892868 Current Relaxed Cell Volume: 13846.0994585 Current Relaxation Volume: 352.889828272 Current Cell: [[ 3.02539619e+01 0.00000000e+00 0.00000000e+00] [ 1.05009465e-06 2.13930446e+01 0.00000000e+00] [ 1.68918315e-06 -1.04221468e-05 2.13930445e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 22:38:24 -966.820830 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -38.708320 Iterations: 185 Function evaluations: 381 Step Time Energy fmax FIRE: 0 22:38:30 -966.820830 0.0009 FIRE: 1 22:38:30 -966.820830 0.0008 FIRE: 2 22:38:30 -966.820831 0.0006 FIRE: 3 22:38:30 -966.820831 0.0003 FIRE: 4 22:38:30 -966.820831 0.0001 FIRE: 5 22:38:30 -966.820831 0.0003 FIRE: 6 22:38:30 -966.820831 0.0003 FIRE: 7 22:38:30 -966.820831 0.0003 FIRE: 8 22:38:30 -966.820831 0.0003 FIRE: 9 22:38:30 -966.820831 0.0002 FIRE: 10 22:38:30 -966.820831 0.0002 FIRE: 11 22:38:30 -966.820831 0.0001 FIRE: 12 22:38:30 -966.820831 0.0001 FIRE: 13 22:38:30 -966.820831 0.0001 FIRE: 14 22:38:30 -966.820831 0.0001 FIRE: 15 22:38:30 -966.820831 0.0001 FIRE: 16 22:38:30 -966.820831 0.0001 FIRE: 17 22:38:30 -966.820831 0.0001 FIRE: 18 22:38:30 -966.820831 0.0001 FIRE: 19 22:38:30 -966.820831 0.0000 Optimization terminated successfully. Current function value: -38.708321 Iterations: 216 Function evaluations: 481 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -38.7083212368 Vacancy Formation Energy (unrelaxed): 3.72735947791 Unrelaxed Cell Volume: 14198.9892868 Relaxed Cell Volume: 13846.0994585 Relaxation Volume: 352.889828272 Relaxed Cell Vector: [30.253969238768747, 1.1219669553606242e-06, 21.39304060883302, 2.890481845089703e-06, -6.806745143518678e-07, 21.39304075371717] Unrelaxed Cell Vector: [24.2150745541, 0.0, 24.2150745541, 0.0, 0.0, 24.2150745541] Relaxed Cell: [[ 3.02539692e+01 0.00000000e+00 0.00000000e+00] [ 1.12196696e-06 2.13930406e+01 0.00000000e+00] [ 2.89048185e-06 -6.80674514e-07 2.13930408e+01]] Unrelaxed Cell: [[24.21507455 0. 0. ] [ 0. 24.21507455 0. ] [ 0. 0. 24.21507455]] Supercell Size: 6 Unrelaxed Cell: [[29.05808946 0. 0. ] [ 0. 29.05808946 0. ] [ 0. 0. 29.05808946]] Unrelaxed Cell Vector: [29.058089464920002, 0.0, 29.058089464920002, 0.0, 0.0, 29.058089464920002] Unrelaxed Cell Energy: -1610.21929446 Energy of Unrelaxed Cell With Vacancy: -1610.21929446 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:38:40 -1602.764576 0.5947 FIRE: 1 22:38:40 -1602.797318 0.5626 FIRE: 2 22:38:40 -1602.856343 0.5040 FIRE: 3 22:38:40 -1602.931928 0.4291 FIRE: 4 22:38:40 -1603.015368 0.3492 FIRE: 5 22:38:40 -1603.101593 0.2748 FIRE: 6 22:38:40 -1603.188832 0.2160 FIRE: 7 22:38:40 -1603.276543 0.2049 FIRE: 8 22:38:40 -1603.373020 0.1742 FIRE: 9 22:38:40 -1603.476626 0.1329 FIRE: 10 22:38:40 -1603.585050 0.1158 FIRE: 11 22:38:40 -1603.695871 0.0966 FIRE: 12 22:38:40 -1603.802750 0.0877 FIRE: 13 22:38:40 -1603.899862 0.0876 FIRE: 14 22:38:40 -1603.992477 0.0794 FIRE: 15 22:38:40 -1604.081226 0.0895 FIRE: 16 22:38:40 -1604.161144 0.0893 FIRE: 17 22:38:40 -1604.224885 0.0819 FIRE: 18 22:38:40 -1604.267460 0.0562 FIRE: 19 22:38:40 -1604.289110 0.0615 FIRE: 20 22:38:40 -1604.296054 0.0740 FIRE: 21 22:38:40 -1604.301810 0.0617 FIRE: 22 22:38:40 -1604.310695 0.0411 FIRE: 23 22:38:40 -1604.319508 0.0245 FIRE: 24 22:38:40 -1604.326309 0.0200 FIRE: 25 22:38:40 -1604.330534 0.0333 FIRE: 26 22:38:40 -1604.332630 0.0411 FIRE: 27 22:38:40 -1604.333754 0.0362 FIRE: 28 22:38:40 -1604.334072 0.0348 FIRE: 29 22:38:40 -1604.334663 0.0320 FIRE: 30 22:38:40 -1604.335447 0.0281 FIRE: 31 22:38:40 -1604.336324 0.0233 FIRE: 32 22:38:40 -1604.337197 0.0180 FIRE: 33 22:38:40 -1604.337981 0.0142 FIRE: 34 22:38:40 -1604.338616 0.0114 FIRE: 35 22:38:40 -1604.339095 0.0072 FIRE: 36 22:38:40 -1604.339323 0.0065 FIRE: 37 22:38:40 -1604.339263 0.0085 FIRE: 38 22:38:40 -1604.339274 0.0084 FIRE: 39 22:38:40 -1604.339297 0.0082 FIRE: 40 22:38:40 -1604.339329 0.0079 FIRE: 41 22:38:41 -1604.339369 0.0074 FIRE: 42 22:38:41 -1604.339416 0.0069 FIRE: 43 22:38:41 -1604.339466 0.0063 FIRE: 44 22:38:41 -1604.339519 0.0057 FIRE: 45 22:38:41 -1604.339577 0.0050 FIRE: 46 22:38:41 -1604.339638 0.0042 FIRE: 47 22:38:41 -1604.339698 0.0033 FIRE: 48 22:38:41 -1604.339754 0.0024 FIRE: 49 22:38:41 -1604.339800 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -54.346988 Iterations: 515 Function evaluations: 905 Current VFE: -54.3469880596 Energy of Supercell: -1610.21929446 Unrelaxed Cell Volume: 24535.8534876 Current Relaxed Cell Volume: 24053.9441481 Current Relaxation Volume: 481.909339512 Current Cell: [[ 2.58802719e+01 0.00000000e+00 0.00000000e+00] [ 4.78146414e-03 2.58802699e+01 0.00000000e+00] [ 1.41586383e-03 -6.25015780e-03 3.59127500e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:39:10 -1660.838923 4.8344 FIRE: 1 22:39:10 -1663.524569 3.3325 FIRE: 2 22:39:10 -1665.933443 2.1404 FIRE: 3 22:39:10 -1667.839591 1.3949 FIRE: 4 22:39:10 -1669.391298 1.2913 FIRE: 5 22:39:10 -1670.677448 1.1932 FIRE: 6 22:39:10 -1671.748018 1.0648 FIRE: 7 22:39:10 -1672.628924 0.9039 FIRE: 8 22:39:10 -1673.336069 0.7111 FIRE: 9 22:39:10 -1673.878760 0.5060 FIRE: 10 22:39:10 -1674.265206 0.4453 FIRE: 11 22:39:10 -1674.506836 0.5666 FIRE: 12 22:39:10 -1674.620696 0.6172 FIRE: 13 22:39:10 -1674.630541 0.5940 FIRE: 14 22:39:10 -1674.691145 0.5463 FIRE: 15 22:39:10 -1674.793685 0.4577 FIRE: 16 22:39:10 -1674.908378 0.3408 FIRE: 17 22:39:10 -1675.006080 0.2127 FIRE: 18 22:39:10 -1675.069299 0.2183 FIRE: 19 22:39:10 -1675.097764 0.2166 FIRE: 20 22:39:10 -1675.103467 0.1752 FIRE: 21 22:39:10 -1675.105752 0.1712 FIRE: 22 22:39:10 -1675.110126 0.1633 FIRE: 23 22:39:10 -1675.116213 0.1517 FIRE: 24 22:39:10 -1675.123508 0.1369 FIRE: 25 22:39:11 -1675.131437 0.1192 FIRE: 26 22:39:11 -1675.139422 0.0999 FIRE: 27 22:39:11 -1675.146964 0.0834 FIRE: 28 22:39:11 -1675.154355 0.0739 FIRE: 29 22:39:11 -1675.161112 0.0919 FIRE: 30 22:39:11 -1675.166977 0.1045 FIRE: 31 22:39:11 -1675.172108 0.1079 FIRE: 32 22:39:11 -1675.177027 0.0993 FIRE: 33 22:39:11 -1675.182284 0.0811 FIRE: 34 22:39:11 -1675.188087 0.0683 FIRE: 35 22:39:11 -1675.194175 0.0593 FIRE: 36 22:39:11 -1675.200072 0.0488 FIRE: 37 22:39:11 -1675.205292 0.0585 FIRE: 38 22:39:11 -1675.208761 0.0443 FIRE: 39 22:39:11 -1675.208297 0.0244 FIRE: 40 22:39:11 -1675.208497 0.0236 FIRE: 41 22:39:11 -1675.208858 0.0219 FIRE: 42 22:39:11 -1675.209312 0.0195 FIRE: 43 22:39:11 -1675.209782 0.0163 FIRE: 44 22:39:11 -1675.210199 0.0134 FIRE: 45 22:39:11 -1675.210526 0.0114 FIRE: 46 22:39:11 -1675.210767 0.0117 FIRE: 47 22:39:11 -1675.210973 0.0124 FIRE: 48 22:39:11 -1675.211182 0.0136 FIRE: 49 22:39:11 -1675.211427 0.0142 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -69.807002 Iterations: 579 Function evaluations: 1003 Current VFE: -69.8070022804 Energy of Supercell: -1610.21929446 Unrelaxed Cell Volume: 24535.8534876 Current Relaxed Cell Volume: 23927.6819419 Current Relaxation Volume: 608.171545644 Current Cell: [[ 2.56731157e+01 0.00000000e+00 0.00000000e+00] [ 7.61935265e-04 2.56731157e+01 0.00000000e+00] [ 3.16939130e-03 -6.17969919e-04 3.63030799e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:39:43 -1676.298937 0.1001 FIRE: 1 22:39:43 -1676.299523 0.0924 FIRE: 2 22:39:43 -1676.300499 0.0778 FIRE: 3 22:39:43 -1676.301574 0.0583 FIRE: 4 22:39:43 -1676.302494 0.0364 FIRE: 5 22:39:43 -1676.303149 0.0248 FIRE: 6 22:39:43 -1676.303571 0.0258 FIRE: 7 22:39:43 -1676.303833 0.0223 FIRE: 8 22:39:43 -1676.303989 0.0293 FIRE: 9 22:39:43 -1676.304015 0.0286 FIRE: 10 22:39:43 -1676.304065 0.0274 FIRE: 11 22:39:43 -1676.304134 0.0256 FIRE: 12 22:39:43 -1676.304216 0.0233 FIRE: 13 22:39:43 -1676.304303 0.0205 FIRE: 14 22:39:43 -1676.304389 0.0174 FIRE: 15 22:39:43 -1676.304468 0.0140 FIRE: 16 22:39:43 -1676.304540 0.0102 FIRE: 17 22:39:43 -1676.304601 0.0061 FIRE: 18 22:39:43 -1676.304646 0.0063 FIRE: 19 22:39:43 -1676.304679 0.0094 FIRE: 20 22:39:43 -1676.304710 0.0114 FIRE: 21 22:39:43 -1676.304746 0.0121 FIRE: 22 22:39:43 -1676.304794 0.0111 FIRE: 23 22:39:43 -1676.304848 0.0085 FIRE: 24 22:39:43 -1676.304897 0.0046 FIRE: 25 22:39:43 -1676.304923 0.0032 FIRE: 26 22:39:43 -1676.304919 0.0039 FIRE: 27 22:39:43 -1676.304923 0.0037 FIRE: 28 22:39:43 -1676.304928 0.0032 FIRE: 29 22:39:43 -1676.304936 0.0027 FIRE: 30 22:39:43 -1676.304943 0.0020 FIRE: 31 22:39:43 -1676.304949 0.0012 FIRE: 32 22:39:43 -1676.304952 0.0008 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: -69.813097 Iterations: 450 Function evaluations: 773 Current VFE: -69.8130974229 Energy of Supercell: -1610.21929446 Unrelaxed Cell Volume: 24535.8534876 Current Relaxed Cell Volume: 23927.5641607 Current Relaxation Volume: 608.289326905 Current Cell: [[ 2.56721011e+01 0.00000000e+00 0.00000000e+00] [ 4.67031547e-06 2.56721012e+01 0.00000000e+00] [ 7.75556221e-06 -8.73032701e-07 3.63057706e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:40:05 -1676.305032 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -69.813097 Iterations: 129 Function evaluations: 304 Step Time Energy fmax FIRE: 0 22:40:14 -1676.305032 0.0008 FIRE: 1 22:40:14 -1676.305033 0.0009 FIRE: 2 22:40:14 -1676.305034 0.0009 FIRE: 3 22:40:14 -1676.305035 0.0009 FIRE: 4 22:40:14 -1676.305036 0.0009 FIRE: 5 22:40:14 -1676.305037 0.0009 FIRE: 6 22:40:14 -1676.305038 0.0007 FIRE: 7 22:40:14 -1676.305039 0.0006 FIRE: 8 22:40:14 -1676.305040 0.0005 FIRE: 9 22:40:14 -1676.305040 0.0005 FIRE: 10 22:40:14 -1676.305041 0.0004 FIRE: 11 22:40:14 -1676.305040 0.0002 FIRE: 12 22:40:14 -1676.305040 0.0002 FIRE: 13 22:40:14 -1676.305041 0.0002 FIRE: 14 22:40:14 -1676.305041 0.0002 FIRE: 15 22:40:14 -1676.305041 0.0002 FIRE: 16 22:40:14 -1676.305041 0.0002 FIRE: 17 22:40:14 -1676.305041 0.0001 FIRE: 18 22:40:14 -1676.305041 0.0001 FIRE: 19 22:40:14 -1676.305041 0.0001 Optimization terminated successfully. Current function value: -69.813106 Iterations: 189 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -69.8131059567 Vacancy Formation Energy (unrelaxed): 3.72735947793 Unrelaxed Cell Volume: 24535.8534876 Relaxed Cell Volume: 23927.5641607 Relaxation Volume: 608.289326905 Relaxed Cell Vector: [25.672112056823217, 4.74057590430788e-06, 25.67211177106105, 7.722925781257253e-06, -8.933134785362717e-07, 36.30573868208516] Unrelaxed Cell Vector: [29.058089464920002, 0.0, 29.058089464920002, 0.0, 0.0, 29.058089464920002] Relaxed Cell: [[ 2.56721121e+01 0.00000000e+00 0.00000000e+00] [ 4.74057590e-06 2.56721118e+01 0.00000000e+00] [ 7.72292578e-06 -8.93313479e-07 3.63057387e+01]] Unrelaxed Cell: [[29.05808946 0. 0. ] [ 0. 29.05808946 0. ] [ 0. 0. 29.05808946]] Supercell Size: 7 Unrelaxed Cell: [[33.90110438 0. 0. ] [ 0. 33.90110438 0. ] [ 0. 0. 33.90110438]] Unrelaxed Cell Vector: [33.90110437574, 0.0, 33.90110437574, 0.0, 0.0, 33.90110437574] Unrelaxed Cell Energy: -2556.96860185 Energy of Unrelaxed Cell With Vacancy: -2556.96860185 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:40:25 -2549.513883 0.5947 FIRE: 1 22:40:25 -2549.546625 0.5626 FIRE: 2 22:40:25 -2549.605651 0.5040 FIRE: 3 22:40:25 -2549.681236 0.4291 FIRE: 4 22:40:25 -2549.764676 0.3492 FIRE: 5 22:40:25 -2549.850900 0.2748 FIRE: 6 22:40:25 -2549.938138 0.2160 FIRE: 7 22:40:25 -2550.025846 0.2049 FIRE: 8 22:40:25 -2550.122318 0.1742 FIRE: 9 22:40:25 -2550.225914 0.1329 FIRE: 10 22:40:25 -2550.334319 0.1159 FIRE: 11 22:40:25 -2550.445123 0.0967 FIRE: 12 22:40:25 -2550.552123 0.0878 FIRE: 13 22:40:25 -2550.650351 0.0878 FIRE: 14 22:40:26 -2550.748228 0.0797 FIRE: 15 22:40:26 -2550.852825 0.0911 FIRE: 16 22:40:26 -2550.965730 0.0912 FIRE: 17 22:40:26 -2551.080730 0.0909 FIRE: 18 22:40:26 -2551.188507 0.0863 FIRE: 19 22:40:26 -2551.283965 0.0872 FIRE: 20 22:40:26 -2551.368506 0.0772 FIRE: 21 22:40:26 -2551.446261 0.0594 FIRE: 22 22:40:26 -2551.520997 0.0546 FIRE: 23 22:40:26 -2551.594296 0.0514 FIRE: 24 22:40:26 -2551.663625 0.0377 FIRE: 25 22:40:26 -2551.723917 0.0300 FIRE: 26 22:40:26 -2551.771120 0.0262 FIRE: 27 22:40:26 -2551.803586 0.0182 FIRE: 28 22:40:26 -2551.821378 0.0253 FIRE: 29 22:40:26 -2551.823452 0.0202 FIRE: 30 22:40:26 -2551.829399 0.0155 FIRE: 31 22:40:26 -2551.834852 0.0144 FIRE: 32 22:40:26 -2551.837888 0.0278 FIRE: 33 22:40:26 -2551.839840 0.0137 FIRE: 34 22:40:26 -2551.840509 0.0217 FIRE: 35 22:40:26 -2551.840948 0.0156 FIRE: 36 22:40:26 -2551.841518 0.0117 FIRE: 37 22:40:26 -2551.841898 0.0108 FIRE: 38 22:40:26 -2551.842096 0.0160 FIRE: 39 22:40:26 -2551.842385 0.0189 FIRE: 40 22:40:26 -2551.842915 0.0165 FIRE: 41 22:40:26 -2551.843552 0.0101 FIRE: 42 22:40:26 -2551.844097 0.0065 FIRE: 43 22:40:26 -2551.844482 0.0107 FIRE: 44 22:40:26 -2551.845040 0.0094 FIRE: 45 22:40:26 -2551.845845 0.0057 FIRE: 46 22:40:26 -2551.846512 0.0142 FIRE: 47 22:40:26 -2551.847306 0.0116 FIRE: 48 22:40:26 -2551.848321 0.0059 FIRE: 49 22:40:26 -2551.849094 0.0093 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -75.180989 Iterations: 240 Function evaluations: 491 Current VFE: -75.1809885777 Energy of Supercell: -2556.96860185 Unrelaxed Cell Volume: 38962.026603 Current Relaxed Cell Volume: 38325.7819087 Current Relaxation Volume: 636.24469429 Current Cell: [[ 3.03360053e+01 0.00000000e+00 0.00000000e+00] [-3.05920874e-04 3.03360045e+01 0.00000000e+00] [ 7.19780760e-04 4.67743399e-04 4.16460918e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:40:49 -2628.422231 5.8344 FIRE: 1 22:40:49 -2633.011509 4.0690 FIRE: 2 22:40:49 -2636.891269 2.8315 FIRE: 3 22:40:49 -2640.251034 1.9732 FIRE: 4 22:40:49 -2643.211981 1.7861 FIRE: 5 22:40:49 -2645.850989 1.7205 FIRE: 6 22:40:49 -2648.216680 1.6382 FIRE: 7 22:40:49 -2650.339669 1.5388 FIRE: 8 22:40:49 -2652.241551 1.4212 FIRE: 9 22:40:49 -2653.936373 1.2869 FIRE: 10 22:40:49 -2655.434476 1.1380 FIRE: 11 22:40:49 -2656.744732 0.9776 FIRE: 12 22:40:49 -2657.875745 0.8090 FIRE: 13 22:40:49 -2658.836802 0.6355 FIRE: 14 22:40:49 -2659.637553 0.4668 FIRE: 15 22:40:49 -2660.288429 0.3957 FIRE: 16 22:40:49 -2660.800424 0.4497 FIRE: 17 22:40:49 -2661.185016 0.4507 FIRE: 18 22:40:50 -2661.454462 0.4026 FIRE: 19 22:40:50 -2661.620759 0.3150 FIRE: 20 22:40:50 -2661.694902 0.4151 FIRE: 21 22:40:50 -2661.856790 0.3116 FIRE: 22 22:40:50 -2662.040130 0.1514 FIRE: 23 22:40:50 -2662.128079 0.1632 FIRE: 24 22:40:50 -2662.135479 0.1984 FIRE: 25 22:40:50 -2662.147442 0.1831 FIRE: 26 22:40:50 -2662.168083 0.1541 FIRE: 27 22:40:50 -2662.191963 0.1148 FIRE: 28 22:40:50 -2662.213378 0.0710 FIRE: 29 22:40:50 -2662.228417 0.0716 FIRE: 30 22:40:50 -2662.236547 0.0921 FIRE: 31 22:40:50 -2662.240407 0.0983 FIRE: 32 22:40:50 -2662.243742 0.0896 FIRE: 33 22:40:50 -2662.249187 0.0709 FIRE: 34 22:40:50 -2662.258001 0.0566 FIRE: 35 22:40:50 -2662.269385 0.0550 FIRE: 36 22:40:50 -2662.280430 0.0492 FIRE: 37 22:40:50 -2662.286691 0.0488 FIRE: 38 22:40:50 -2662.284982 0.0305 FIRE: 39 22:40:50 -2662.285857 0.0286 FIRE: 40 22:40:50 -2662.287365 0.0249 FIRE: 41 22:40:50 -2662.289103 0.0199 FIRE: 42 22:40:50 -2662.290629 0.0138 FIRE: 43 22:40:50 -2662.291614 0.0123 FIRE: 44 22:40:50 -2662.291967 0.0110 FIRE: 45 22:40:50 -2662.291986 0.0110 FIRE: 46 22:40:50 -2662.292023 0.0108 FIRE: 47 22:40:50 -2662.292076 0.0105 FIRE: 48 22:40:50 -2662.292141 0.0102 FIRE: 49 22:40:50 -2662.292215 0.0098 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -113.209001 Iterations: 194 Function evaluations: 417 Current VFE: -113.209000719 Energy of Supercell: -2556.96860185 Unrelaxed Cell Volume: 38962.026603 Current Relaxed Cell Volume: 37997.4831449 Current Relaxation Volume: 964.543458059 Current Cell: [[ 2.99522203e+01 0.00000000e+00 0.00000000e+00] [-3.16758665e-04 2.99522200e+01 0.00000000e+00] [ 6.95147027e-04 4.76231964e-04 4.23542301e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:41:08 -2666.450243 0.1409 FIRE: 1 22:41:08 -2666.451440 0.1299 FIRE: 2 22:41:08 -2666.453442 0.1093 FIRE: 3 22:41:08 -2666.455666 0.0818 FIRE: 4 22:41:08 -2666.457613 0.0513 FIRE: 5 22:41:08 -2666.459070 0.0346 FIRE: 6 22:41:08 -2666.460082 0.0362 FIRE: 7 22:41:08 -2666.460761 0.0326 FIRE: 8 22:41:08 -2666.461205 0.0402 FIRE: 9 22:41:08 -2666.461432 0.0492 FIRE: 10 22:41:09 -2666.461503 0.0476 FIRE: 11 22:41:09 -2666.461639 0.0445 FIRE: 12 22:41:09 -2666.461822 0.0400 FIRE: 13 22:41:09 -2666.462035 0.0343 FIRE: 14 22:41:09 -2666.462257 0.0279 FIRE: 15 22:41:09 -2666.462470 0.0211 FIRE: 16 22:41:09 -2666.462661 0.0144 FIRE: 17 22:41:09 -2666.462839 0.0081 FIRE: 18 22:41:09 -2666.462991 0.0071 FIRE: 19 22:41:09 -2666.463109 0.0059 FIRE: 20 22:41:09 -2666.463194 0.0109 FIRE: 21 22:41:09 -2666.463258 0.0161 FIRE: 22 22:41:09 -2666.463330 0.0191 FIRE: 23 22:41:09 -2666.463440 0.0188 FIRE: 24 22:41:09 -2666.463587 0.0148 FIRE: 25 22:41:09 -2666.463731 0.0076 FIRE: 26 22:41:09 -2666.463825 0.0058 FIRE: 27 22:41:09 -2666.463851 0.0061 FIRE: 28 22:41:09 -2666.463860 0.0055 FIRE: 29 22:41:09 -2666.463875 0.0045 FIRE: 30 22:41:09 -2666.463892 0.0033 FIRE: 31 22:41:09 -2666.463908 0.0027 FIRE: 32 22:41:09 -2666.463919 0.0018 FIRE: 33 22:41:09 -2666.463925 0.0015 FIRE: 34 22:41:09 -2666.463927 0.0023 FIRE: 35 22:41:09 -2666.463927 0.0022 FIRE: 36 22:41:09 -2666.463927 0.0021 FIRE: 37 22:41:09 -2666.463928 0.0020 FIRE: 38 22:41:09 -2666.463929 0.0018 FIRE: 39 22:41:09 -2666.463929 0.0015 FIRE: 40 22:41:09 -2666.463930 0.0013 FIRE: 41 22:41:09 -2666.463931 0.0011 FIRE: 42 22:41:09 -2666.463932 0.0012 FIRE: 43 22:41:09 -2666.463933 0.0011 FIRE: 44 22:41:09 -2666.463933 0.0010 FIRE: 45 22:41:09 -2666.463934 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -113.222745 Iterations: 429 Function evaluations: 766 Current VFE: -113.222744563 Energy of Supercell: -2556.96860185 Unrelaxed Cell Volume: 38962.026603 Current Relaxed Cell Volume: 37997.3111876 Current Relaxation Volume: 964.715415369 Current Cell: [[ 2.99510955e+01 0.00000000e+00 0.00000000e+00] [-6.21356209e-04 2.99510964e+01 0.00000000e+00] [ 1.50218855e-04 2.97923574e-04 4.23572181e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:41:46 -2666.463987 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -113.222746 Iterations: 300 Function evaluations: 577 Step Time Energy fmax FIRE: 0 22:42:12 -2666.463989 0.0009 FIRE: 1 22:42:12 -2666.463989 0.0008 FIRE: 2 22:42:12 -2666.463989 0.0007 FIRE: 3 22:42:12 -2666.463990 0.0004 FIRE: 4 22:42:12 -2666.463990 0.0003 FIRE: 5 22:42:12 -2666.463991 0.0003 FIRE: 6 22:42:12 -2666.463991 0.0004 FIRE: 7 22:42:12 -2666.463992 0.0003 FIRE: 8 22:42:12 -2666.463992 0.0002 FIRE: 9 22:42:12 -2666.463993 0.0004 FIRE: 10 22:42:12 -2666.463993 0.0005 FIRE: 11 22:42:12 -2666.463993 0.0004 FIRE: 12 22:42:12 -2666.463993 0.0004 FIRE: 13 22:42:12 -2666.463993 0.0003 FIRE: 14 22:42:12 -2666.463993 0.0003 FIRE: 15 22:42:12 -2666.463993 0.0002 FIRE: 16 22:42:12 -2666.463993 0.0002 FIRE: 17 22:42:12 -2666.463993 0.0001 FIRE: 18 22:42:12 -2666.463993 0.0001 FIRE: 19 22:42:12 -2666.463993 0.0001 Optimization terminated successfully. Current function value: -113.222751 Iterations: 366 Function evaluations: 716 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -113.222750743 Vacancy Formation Energy (unrelaxed): 3.72735947791 Unrelaxed Cell Volume: 38962.026603 Relaxed Cell Volume: 37997.3111876 Relaxation Volume: 964.715415369 Relaxed Cell Vector: [29.95109712401221, 6.788768922410505e-08, 29.95109737820092, 6.705095493702387e-07, -1.9056665215807472e-06, 42.35721350294876] Unrelaxed Cell Vector: [33.90110437574, 0.0, 33.90110437574, 0.0, 0.0, 33.90110437574] Relaxed Cell: [[ 2.99510971e+01 0.00000000e+00 0.00000000e+00] [ 6.78876892e-08 2.99510974e+01 0.00000000e+00] [ 6.70509549e-07 -1.90566652e-06 4.23572135e+01]] Unrelaxed Cell: [[33.90110438 0. 0. ] [ 0. 33.90110438 0. ] [ 0. 0. 33.90110438]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.7273594779128416, 3.727359477932623, 3.7273594779071573] Formation Energy By Size: [-38.70832123677474, -69.81310595674199, -113.22275074311483] Relaxation Volume By Size: [352.8898282721675, 608.2893269049164, 964.7154153689553] [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: [3.72735948 3.72735948] Fitting Results: (array([ 3.72735948e+00, -5.86935759e-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: [-38.70832124 -69.81310596] Fitting Results: (array([-112.53945859, 9228.89216966]), 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: [352.88982827 608.2893269 ] Fitting Results: (array([ 959.11281404, -75777.87322071]), 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: [3.72735948 3.72735948] Fitting Results: (array([3.72735948e+00, 1.48562609e-08]), 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: [ -69.81310596 -113.22275074] Fitting Results: (array([ -187.0533277 , 25323.88789711]), 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: [608.2893269 964.71541537] Fitting Results: (array([ 1570.92041622, -207928.31529231]), 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: [3.72735948 3.72735948 3.72735948] Fitting Results: (array([3.72735948e+00, 1.46508087e-10]), array([3.57091363e-22]), 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: [ -38.70832124 -69.81310596 -113.22275074] Fitting Results: (array([ -145.94384518, 13900.68989097]), array([215.3567427]), 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: [352.88982827 608.2893269 964.71541537] Fitting Results: (array([ 1233.3846765, -114136.388165 ]), array([14518.24038476]), 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: [3.72735948 3.72735948 3.72735948] Fitting Results: (array([ 3.72735948e+00, 1.26011654e-07, -5.36564863e-07]), 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: [ -38.70832124 -69.81310596 -113.22275074] Fitting Results: (array([-2.65172707e+02, 1.11645802e+05, -4.16688767e+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: [352.88982827 608.2893269 964.71541537] Fitting Results: (array([ 2.21233161e+03, -9.16687687e+05, 3.42128732e+06]), 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: [3.72735948 3.72735948 3.72735948] Fitting Results: (array([ 3.72735948e+00, 6.55621941e-08, -1.25784561e-06]), 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: [ -38.70832124 -69.81310596 -113.22275074] Fitting Results: (array([-2.43736997e+02, 6.47015966e+04, -9.76825306e+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: [352.88982827 608.2893269 964.71541537] Fitting Results: (array([ 2.03633041e+03, -5.31245060e+05, 8.02037466e+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: [3.72735948 3.72735948 3.72735948] Fitting Results: (array([ 3.72735948e+00, 4.56108138e-08, -4.07613858e-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: [ -38.70832124 -69.81310596 -113.22275074] Fitting Results: (array([-2.29779170e+02, 4.92076338e+04, -3.16547221e+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: [352.88982827 608.2893269 964.71541537] Fitting Results: (array([ 1.92172753e+03, -4.04029491e+05, 2.59905973e+07]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([3.727359477959796, 3.727359477863845]) list([3.727359477916782]) list([3.7273594777632515]) list([3.7273594777908534]) list([3.727359477808828])] Formation Energy Fits By Size: [list([-112.53945859405962, -187.05332770261506]) list([-145.94384518030256]) list([-265.1727066067456]) list([-243.73699658695904]) list([-229.77917008137376])] Relaxation Volume Fits By Size: [list([959.1128140378132, 1570.9204162211788]) list([1233.384676500917]) list([2212.3316120585773]) list([2036.3304124805807]) list([1921.7275275648506])] [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" 3.727359477863845 "source-unit" "eV" "source-std-uncert-value" 6.1798641590032094e-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" 4.84301491082 "source-unit" "angstrom" } "host-b" { "source-value" 4.84301491082 "source-unit" "angstrom" } "host-c" { "source-value" 4.84301491082 "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" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.727359477914545 "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" 4.84301491082 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.84301491082 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.84301491082 "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" [ "Rb" ] } } { "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" -187.05332770261506 "source-unit" "eV" "source-std-uncert-value" 78.11937890413076 } "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" 4.84301491082 "source-unit" "angstrom" } "host-b" { "source-value" 4.84301491082 "source-unit" "angstrom" } "host-c" { "source-value" 4.84301491082 "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" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.727359477914545 "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" 4.84301491082 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.84301491082 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.84301491082 "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" [ "Rb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1570.9204162211788 "source-unit" "angstrom^3" "source-std-uncert-value" 641.411195837884 } "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" 4.84301491082 "source-unit" "angstrom" } "host-b" { "source-value" 4.84301491082 "source-unit" "angstrom" } "host-c" { "source-value" 4.84301491082 "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" [ "Rb" ] } } ]