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: Ba bcc LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [4.732946127653122] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[23.66473064 0. 0. ] [ 0. 23.66473064 0. ] [ 0. 0. 23.66473064]] Unrelaxed Cell Vector: [23.66473063826561, 0.0, 23.66473063826561, 0.0, 0.0, 23.66473063826561] Unrelaxed Cell Energy: -3780.9711833690294 Energy of Unrelaxed Cell With Vacancy: -3780.9711833690294 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:02 -3750.723414* 2.4693 FIRE: 1 18:33:02 -3751.238988* 1.9214 FIRE: 2 18:33:02 -3751.937728* 1.1917 FIRE: 3 18:33:02 -3752.643535* 0.9913 FIRE: 4 18:33:02 -3753.305550* 0.7438 FIRE: 5 18:33:02 -3753.878457* 0.5608 FIRE: 6 18:33:02 -3754.380387* 0.4602 FIRE: 7 18:33:02 -3754.816510* 0.3804 FIRE: 8 18:33:02 -3755.175080* 0.3458 FIRE: 9 18:33:02 -3755.423262* 0.3146 FIRE: 10 18:33:02 -3755.544712* 0.2587 FIRE: 11 18:33:02 -3755.539450* 0.1643 FIRE: 12 18:33:02 -3755.554896* 0.1431 FIRE: 13 18:33:02 -3755.579713* 0.1261 FIRE: 14 18:33:02 -3755.606005* 0.1344 FIRE: 15 18:33:02 -3755.628583* 0.1252 FIRE: 16 18:33:02 -3755.645857* 0.1125 FIRE: 17 18:33:02 -3755.658014* 0.1491 FIRE: 18 18:33:02 -3755.665520* 0.1537 FIRE: 19 18:33:02 -3755.669063* 0.1114 FIRE: 20 18:33:02 -3755.669586* 0.1066 FIRE: 21 18:33:02 -3755.670546* 0.0973 FIRE: 22 18:33:02 -3755.671795* 0.0843 FIRE: 23 18:33:02 -3755.673158* 0.0686 FIRE: 24 18:33:02 -3755.674474* 0.0517 FIRE: 25 18:33:02 -3755.675627* 0.0352 FIRE: 26 18:33:02 -3755.676560* 0.0395 FIRE: 27 18:33:02 -3755.677312* 0.0434 FIRE: 28 18:33:02 -3755.677813* 0.0407 FIRE: 29 18:33:02 -3755.678036* 0.0312 FIRE: 30 18:33:02 -3755.678063* 0.0308 FIRE: 31 18:33:02 -3755.678114* 0.0299 FIRE: 32 18:33:02 -3755.678188* 0.0286 FIRE: 33 18:33:02 -3755.678279* 0.0270 FIRE: 34 18:33:02 -3755.678382* 0.0250 FIRE: 35 18:33:02 -3755.678492* 0.0227 FIRE: 36 18:33:02 -3755.678602* 0.0202 FIRE: 37 18:33:02 -3755.678719* 0.0172 FIRE: 38 18:33:02 -3755.678836* 0.0137 FIRE: 39 18:33:02 -3755.678943* 0.0103 FIRE: 40 18:33:02 -3755.679035* 0.0124 FIRE: 41 18:33:02 -3755.679106* 0.0151 FIRE: 42 18:33:02 -3755.679162* 0.0171 FIRE: 43 18:33:02 -3755.679216* 0.0177 FIRE: 44 18:33:02 -3755.679281* 0.0165 FIRE: 45 18:33:02 -3755.679366* 0.0133 FIRE: 46 18:33:02 -3755.679462* 0.0087 FIRE: 47 18:33:02 -3755.679536* 0.0044 FIRE: 48 18:33:02 -3755.679545* 0.0039 FIRE: 49 18:33:02 -3755.679547* 0.0037 FIRE: 50 18:33:02 -3755.679550* 0.0035 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -125.621748 Iterations: 443 Function evaluations: 802 Current VFE: -125.62174831888115 Energy of Supercell: -3780.9711833690294 Unrelaxed Cell Volume: 13252.710056021753 Current Relaxed Cell Volume: 12978.851376474468 Current Relaxation Volume: 273.85867954728565 Current Cell: [[ 2.92692171e+01 0.00000000e+00 0.00000000e+00] [-5.01055581e-04 2.10577747e+01 0.00000000e+00] [-1.57296624e-03 -1.77595672e-03 2.10577846e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:21 -3891.469047* 15.6206 FIRE: 1 18:33:21 -3900.186657* 9.5841 FIRE: 2 18:33:21 -3906.306764* 5.6834 FIRE: 3 18:33:21 -3910.687316* 4.6740 FIRE: 4 18:33:21 -3913.858662* 3.8342 FIRE: 5 18:33:21 -3916.132599* 2.8543 FIRE: 6 18:33:21 -3917.685102* 2.3038 FIRE: 7 18:33:21 -3918.616737* 2.1374 FIRE: 8 18:33:21 -3919.001494* 2.2441 FIRE: 9 18:33:21 -3919.312773* 1.8979 FIRE: 10 18:33:21 -3919.779001* 1.2936 FIRE: 11 18:33:21 -3920.187687* 0.8597 FIRE: 12 18:33:21 -3920.402230* 0.7838 FIRE: 13 18:33:21 -3920.442288* 0.9478 FIRE: 14 18:33:21 -3920.457740* 0.9197 FIRE: 15 18:33:21 -3920.486465* 0.8647 FIRE: 16 18:33:21 -3920.524505* 0.7854 FIRE: 17 18:33:21 -3920.566855* 0.6853 FIRE: 18 18:33:21 -3920.608410* 0.5694 FIRE: 19 18:33:21 -3920.644977* 0.4440 FIRE: 20 18:33:21 -3920.674195* 0.3558 FIRE: 21 18:33:21 -3920.697991* 0.4156 FIRE: 22 18:33:21 -3920.717056* 0.4780 FIRE: 23 18:33:21 -3920.734699* 0.4975 FIRE: 24 18:33:21 -3920.754863* 0.4632 FIRE: 25 18:33:21 -3920.779237* 0.3701 FIRE: 26 18:33:21 -3920.804934* 0.2450 FIRE: 27 18:33:21 -3920.824427* 0.1816 FIRE: 28 18:33:22 -3920.829572* 0.1394 FIRE: 29 18:33:22 -3920.830447* 0.1357 FIRE: 30 18:33:22 -3920.832035* 0.1285 FIRE: 31 18:33:22 -3920.834050* 0.1180 FIRE: 32 18:33:22 -3920.836143* 0.1049 FIRE: 33 18:33:22 -3920.837989* 0.0896 FIRE: 34 18:33:22 -3920.839365* 0.0730 FIRE: 35 18:33:22 -3920.840227* 0.0563 FIRE: 36 18:33:22 -3920.840754* 0.0471 FIRE: 37 18:33:22 -3920.841144* 0.0533 FIRE: 38 18:33:22 -3920.841651* 0.0554 FIRE: 39 18:33:22 -3920.842412* 0.0538 FIRE: 40 18:33:22 -3920.843313* 0.0440 FIRE: 41 18:33:22 -3920.843999* 0.0381 FIRE: 42 18:33:22 -3920.844142* 0.0464 FIRE: 43 18:33:22 -3920.844202* 0.0439 FIRE: 44 18:33:22 -3920.844310* 0.0392 FIRE: 45 18:33:22 -3920.844448* 0.0324 FIRE: 46 18:33:22 -3920.844592* 0.0242 FIRE: 47 18:33:22 -3920.844721* 0.0171 FIRE: 48 18:33:22 -3920.844819* 0.0207 FIRE: 49 18:33:22 -3920.844883* 0.0229 FIRE: 50 18:33:22 -3920.844922* 0.0232 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -157.038864 Iterations: 378 Function evaluations: 693 Current VFE: -157.03886422549658 Energy of Supercell: -3780.9711833690294 Unrelaxed Cell Volume: 13252.710056021753 Current Relaxed Cell Volume: 12923.400132017941 Current Relaxation Volume: 329.30992400381183 Current Cell: [[ 2.95626908e+01 0.00000000e+00 0.00000000e+00] [-6.23748148e-04 2.09081888e+01 0.00000000e+00] [-7.39486335e-04 -2.37727103e-03 2.09081890e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:34 -3922.886163* 0.3840 FIRE: 1 18:33:34 -3922.893026* 0.2624 FIRE: 2 18:33:34 -3922.899623* 0.1194 FIRE: 3 18:33:34 -3922.903138* 0.1232 FIRE: 4 18:33:34 -3922.903971* 0.1387 FIRE: 5 18:33:34 -3922.904407* 0.1269 FIRE: 6 18:33:34 -3922.905134* 0.1047 FIRE: 7 18:33:34 -3922.905922* 0.0749 FIRE: 8 18:33:34 -3922.906547* 0.0415 FIRE: 9 18:33:34 -3922.906878* 0.0248 FIRE: 10 18:33:34 -3922.906929* 0.0329 FIRE: 11 18:33:34 -3922.906942* 0.0324 FIRE: 12 18:33:34 -3922.906965* 0.0312 FIRE: 13 18:33:34 -3922.906997* 0.0295 FIRE: 14 18:33:34 -3922.907035* 0.0273 FIRE: 15 18:33:34 -3922.907075* 0.0246 FIRE: 16 18:33:34 -3922.907115* 0.0215 FIRE: 17 18:33:34 -3922.907152* 0.0180 FIRE: 18 18:33:34 -3922.907187* 0.0138 FIRE: 19 18:33:34 -3922.907218* 0.0102 FIRE: 20 18:33:34 -3922.907243* 0.0132 FIRE: 21 18:33:34 -3922.907266* 0.0150 FIRE: 22 18:33:34 -3922.907288* 0.0153 FIRE: 23 18:33:34 -3922.907314* 0.0141 FIRE: 24 18:33:34 -3922.907344* 0.0115 FIRE: 25 18:33:35 -3922.907376* 0.0079 FIRE: 26 18:33:35 -3922.907400* 0.0038 FIRE: 27 18:33:35 -3922.907406* 0.0034 FIRE: 28 18:33:35 -3922.907406* 0.0032 FIRE: 29 18:33:35 -3922.907408* 0.0028 FIRE: 30 18:33:35 -3922.907409* 0.0023 FIRE: 31 18:33:35 -3922.907411* 0.0017 FIRE: 32 18:33:35 -3922.907412* 0.0012 FIRE: 33 18:33:35 -3922.907413* 0.0008 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: -157.060430 Iterations: 441 Function evaluations: 770 Current VFE: -157.06042998983594 Energy of Supercell: -3780.9711833690294 Unrelaxed Cell Volume: 13252.710056021753 Current Relaxed Cell Volume: 12923.336675959788 Current Relaxation Volume: 329.3733800619648 Current Cell: [[ 2.95663530e+01 0.00000000e+00 0.00000000e+00] [-2.37669058e-06 2.09068425e+01 0.00000000e+00] [-2.34729278e-06 -2.80821822e-05 2.09068427e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:58 -3922.907729* 0.0046 FIRE: 1 18:33:58 -3922.907730* 0.0030 FIRE: 2 18:33:58 -3922.907731* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -157.060432 Iterations: 195 Function evaluations: 405 Current VFE: -157.06043222019616 Energy of Supercell: -3780.9711833690294 Unrelaxed Cell Volume: 13252.710056021753 Current Relaxed Cell Volume: 12923.336447670998 Current Relaxation Volume: 329.3736083507556 Current Cell: [[ 2.95663695e+01 0.00000000e+00 0.00000000e+00] [-2.82053466e-06 2.09068371e+01 0.00000000e+00] [-2.22877868e-06 -1.57700888e-05 2.09068362e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:04 -3922.907731* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -157.060432 Iterations: 134 Function evaluations: 304 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:09 -3922.907731* 0.0010 FIRE: 1 18:34:09 -3922.907731* 0.0010 FIRE: 2 18:34:09 -3922.907731* 0.0011 FIRE: 3 18:34:09 -3922.907731* 0.0007 FIRE: 4 18:34:09 -3922.907732* 0.0003 FIRE: 5 18:34:09 -3922.907732* 0.0002 FIRE: 6 18:34:09 -3922.907732* 0.0002 FIRE: 7 18:34:09 -3922.907732* 0.0002 FIRE: 8 18:34:09 -3922.907732* 0.0002 FIRE: 9 18:34:09 -3922.907732* 0.0001 FIRE: 10 18:34:09 -3922.907732* 0.0001 FIRE: 11 18:34:09 -3922.907732* 0.0001 FIRE: 12 18:34:09 -3922.907732* 0.0001 FIRE: 13 18:34:09 -3922.907732* 0.0002 FIRE: 14 18:34:09 -3922.907732* 0.0002 FIRE: 15 18:34:09 -3922.907732* 0.0002 FIRE: 16 18:34:09 -3922.907732* 0.0002 FIRE: 17 18:34:09 -3922.907732* 0.0001 FIRE: 18 18:34:09 -3922.907732* 0.0001 FIRE: 19 18:34:09 -3922.907732* 0.0001 FIRE: 20 18:34:09 -3922.907732* 0.0001 Optimization terminated successfully. Current function value: -157.060433 Iterations: 214 Function evaluations: 481 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -157.0604329787775 Vacancy Formation Energy (unrelaxed): 15.123884733466184 Unrelaxed Cell Volume: 13252.710056021753 Relaxed Cell Volume: 12923.336447670998 Relaxation Volume: 329.3736083507556 Relaxed Cell Vector: [29.56637919595725, -4.104692883226349e-06, 20.90683426500042, -2.2704681039786197e-06, -4.4224079028864686e-06, 20.90683403975281] Unrelaxed Cell Vector: [23.66473063826561, 0.0, 23.66473063826561, 0.0, 0.0, 23.66473063826561] Relaxed Cell: [[ 2.95663792e+01 0.00000000e+00 0.00000000e+00] [-4.10469288e-06 2.09068343e+01 0.00000000e+00] [-2.27046810e-06 -4.42240790e-06 2.09068340e+01]] Unrelaxed Cell: [[23.66473064 0. 0. ] [ 0. 23.66473064 0. ] [ 0. 0. 23.66473064]] Supercell Size: 6 Unrelaxed Cell: [[28.39767677 0. 0. ] [ 0. 28.39767677 0. ] [ 0. 0. 28.39767677]] Unrelaxed Cell Vector: [28.39767676591873, 0.0, 28.39767676591873, 0.0, 0.0, 28.39767676591873] Unrelaxed Cell Energy: -6533.518204865882 Energy of Unrelaxed Cell With Vacancy: -6533.518204865882 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:17 -6503.270435* 2.4693 FIRE: 1 18:34:17 -6503.786017* 1.9214 FIRE: 2 18:34:17 -6504.484759* 1.1917 FIRE: 3 18:34:17 -6505.190502* 0.9915 FIRE: 4 18:34:17 -6505.852362* 0.7442 FIRE: 5 18:34:17 -6506.425081* 0.5630 FIRE: 6 18:34:17 -6506.927873* 0.4637 FIRE: 7 18:34:17 -6507.376886* 0.3892 FIRE: 8 18:34:17 -6507.799126* 0.3927 FIRE: 9 18:34:17 -6508.214829* 0.3234 FIRE: 10 18:34:17 -6508.613302* 0.3324 FIRE: 11 18:34:17 -6508.956292* 0.3663 FIRE: 12 18:34:17 -6509.211888* 0.3237 FIRE: 13 18:34:17 -6509.376047* 0.2019 FIRE: 14 18:34:17 -6509.464547* 0.3334 FIRE: 15 18:34:17 -6509.507307* 0.3257 FIRE: 16 18:34:17 -6509.540477* 0.2331 FIRE: 17 18:34:17 -6509.583103* 0.1002 FIRE: 18 18:34:18 -6509.615010* 0.0786 FIRE: 19 18:34:18 -6509.630614* 0.1227 FIRE: 20 18:34:18 -6509.634288* 0.1578 FIRE: 21 18:34:18 -6509.636490* 0.1475 FIRE: 22 18:34:18 -6509.640387* 0.1280 FIRE: 23 18:34:18 -6509.645156* 0.1015 FIRE: 24 18:34:18 -6509.649940* 0.0733 FIRE: 25 18:34:18 -6509.654054* 0.0609 FIRE: 26 18:34:18 -6509.657048* 0.0426 FIRE: 27 18:34:18 -6509.658674* 0.0240 FIRE: 28 18:34:18 -6509.658966* 0.0426 FIRE: 29 18:34:18 -6509.659024* 0.0416 FIRE: 30 18:34:18 -6509.659136* 0.0397 FIRE: 31 18:34:18 -6509.659296* 0.0371 FIRE: 32 18:34:18 -6509.659495* 0.0338 FIRE: 33 18:34:18 -6509.659723* 0.0302 FIRE: 34 18:34:18 -6509.659970* 0.0263 FIRE: 35 18:34:18 -6509.660225* 0.0222 FIRE: 36 18:34:18 -6509.660506* 0.0184 FIRE: 37 18:34:18 -6509.660804* 0.0148 FIRE: 38 18:34:18 -6509.661106* 0.0118 FIRE: 39 18:34:18 -6509.661393* 0.0096 FIRE: 40 18:34:18 -6509.661654* 0.0084 FIRE: 41 18:34:18 -6509.661883* 0.0109 FIRE: 42 18:34:18 -6509.662091* 0.0124 FIRE: 43 18:34:18 -6509.662289* 0.0128 FIRE: 44 18:34:18 -6509.662476* 0.0117 FIRE: 45 18:34:18 -6509.662624* 0.0088 FIRE: 46 18:34:18 -6509.662683* 0.0052 FIRE: 47 18:34:18 -6509.662687* 0.0050 FIRE: 48 18:34:18 -6509.662695* 0.0047 FIRE: 49 18:34:18 -6509.662706* 0.0042 FIRE: 50 18:34:18 -6509.662718* 0.0037 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -220.393522 Iterations: 474 Function evaluations: 860 Current VFE: -220.39352241808956 Energy of Supercell: -6533.518204865882 Unrelaxed Cell Volume: 22900.68297680561 Current Relaxed Cell Volume: 22451.17657445629 Current Relaxation Volume: 449.5064023493178 Current Cell: [[ 2.52924775e+01 0.00000000e+00 0.00000000e+00] [-5.60714364e-03 2.52924783e+01 0.00000000e+00] [ 3.30740289e-04 3.16764703e-03 3.50958970e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:47 -6738.787843* 19.9808 FIRE: 1 18:34:47 -6751.324145* 12.8711 FIRE: 2 18:34:47 -6760.935462* 8.1705 FIRE: 3 18:34:47 -6768.563123* 5.7084 FIRE: 4 18:34:47 -6774.784174* 5.2714 FIRE: 5 18:34:47 -6779.933550* 4.8245 FIRE: 6 18:34:47 -6784.193372* 4.2437 FIRE: 7 18:34:47 -6787.657053* 3.5260 FIRE: 8 18:34:47 -6790.385474* 2.6756 FIRE: 9 18:34:47 -6792.419014* 2.0237 FIRE: 10 18:34:47 -6793.798850* 1.9908 FIRE: 11 18:34:47 -6794.583426* 2.4864 FIRE: 12 18:34:47 -6794.856313* 2.5374 FIRE: 13 18:34:47 -6795.581769* 1.7290 FIRE: 14 18:34:47 -6796.354869* 0.8682 FIRE: 15 18:34:47 -6796.641893* 1.0119 FIRE: 16 18:34:47 -6796.675610* 0.9238 FIRE: 17 18:34:47 -6796.732370* 0.7619 FIRE: 18 18:34:47 -6796.795816* 0.5576 FIRE: 19 18:34:47 -6796.851825* 0.5007 FIRE: 20 18:34:47 -6796.895750* 0.6225 FIRE: 21 18:34:47 -6796.933514* 0.6635 FIRE: 22 18:34:47 -6796.973949* 0.6094 FIRE: 23 18:34:47 -6797.025715* 0.5327 FIRE: 24 18:34:47 -6797.083862* 0.3593 FIRE: 25 18:34:47 -6797.133572* 0.1962 FIRE: 26 18:34:47 -6797.164299* 0.2892 FIRE: 27 18:34:47 -6797.182308* 0.2967 FIRE: 28 18:34:47 -6797.190186* 0.2448 FIRE: 29 18:34:47 -6797.191880* 0.2284 FIRE: 30 18:34:47 -6797.194815* 0.1969 FIRE: 31 18:34:47 -6797.198231* 0.1527 FIRE: 32 18:34:47 -6797.201317* 0.1061 FIRE: 33 18:34:47 -6797.203499* 0.0915 FIRE: 34 18:34:47 -6797.204703* 0.0746 FIRE: 35 18:34:47 -6797.205361* 0.0838 FIRE: 36 18:34:47 -6797.206117* 0.0870 FIRE: 37 18:34:47 -6797.207407* 0.1014 FIRE: 38 18:34:47 -6797.209255* 0.0947 FIRE: 39 18:34:47 -6797.211061* 0.0653 FIRE: 40 18:34:47 -6797.211926* 0.0498 FIRE: 41 18:34:47 -6797.211994* 0.0475 FIRE: 42 18:34:47 -6797.212121* 0.0430 FIRE: 43 18:34:47 -6797.212287* 0.0366 FIRE: 44 18:34:48 -6797.212470* 0.0287 FIRE: 45 18:34:48 -6797.212646* 0.0198 FIRE: 46 18:34:48 -6797.212800* 0.0172 FIRE: 47 18:34:48 -6797.212923* 0.0178 FIRE: 48 18:34:48 -6797.213028* 0.0227 FIRE: 49 18:34:48 -6797.213121* 0.0252 FIRE: 50 18:34:48 -6797.213213* 0.0244 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -283.242471 Iterations: 635 Function evaluations: 1087 Current VFE: -283.2424705215644 Energy of Supercell: -6533.518204865882 Unrelaxed Cell Volume: 22900.68297680561 Current Relaxed Cell Volume: 22333.009354206668 Current Relaxation Volume: 567.6736225989407 Current Cell: [[ 2.50897192e+01 0.00000000e+00 0.00000000e+00] [-5.62104425e-05 2.50897193e+01 0.00000000e+00] [-2.69325330e-04 3.94799499e-05 3.54777153e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:28 -6801.636791* 0.4117 FIRE: 1 18:35:28 -6801.645111* 0.2833 FIRE: 2 18:35:28 -6801.652938* 0.1265 FIRE: 3 18:35:28 -6801.657048* 0.1402 FIRE: 4 18:35:28 -6801.658276* 0.1473 FIRE: 5 18:35:28 -6801.658799* 0.1359 FIRE: 6 18:35:28 -6801.659684* 0.1143 FIRE: 7 18:35:28 -6801.660671* 0.0852 FIRE: 8 18:35:28 -6801.661498* 0.0519 FIRE: 9 18:35:28 -6801.662005* 0.0290 FIRE: 10 18:35:28 -6801.662198* 0.0363 FIRE: 11 18:35:28 -6801.662216* 0.0569 FIRE: 12 18:35:28 -6801.662241* 0.0558 FIRE: 13 18:35:28 -6801.662289* 0.0536 FIRE: 14 18:35:28 -6801.662356* 0.0505 FIRE: 15 18:35:28 -6801.662437* 0.0464 FIRE: 16 18:35:28 -6801.662525* 0.0414 FIRE: 17 18:35:28 -6801.662615* 0.0358 FIRE: 18 18:35:28 -6801.662700* 0.0297 FIRE: 19 18:35:28 -6801.662784* 0.0225 FIRE: 20 18:35:28 -6801.662859* 0.0145 FIRE: 21 18:35:28 -6801.662921* 0.0105 FIRE: 22 18:35:28 -6801.662971* 0.0160 FIRE: 23 18:35:28 -6801.663015* 0.0207 FIRE: 24 18:35:28 -6801.663064* 0.0236 FIRE: 25 18:35:28 -6801.663129* 0.0242 FIRE: 26 18:35:28 -6801.663207* 0.0219 FIRE: 27 18:35:28 -6801.663286* 0.0164 FIRE: 28 18:35:28 -6801.663339* 0.0076 FIRE: 29 18:35:28 -6801.663347* 0.0059 FIRE: 30 18:35:28 -6801.663350* 0.0056 FIRE: 31 18:35:28 -6801.663354* 0.0050 FIRE: 32 18:35:28 -6801.663360* 0.0041 FIRE: 33 18:35:28 -6801.663365* 0.0030 FIRE: 34 18:35:28 -6801.663369* 0.0019 FIRE: 35 18:35:28 -6801.663372* 0.0014 FIRE: 36 18:35:28 -6801.663373* 0.0025 FIRE: 37 18:35:28 -6801.663373* 0.0025 FIRE: 38 18:35:28 -6801.663373* 0.0024 FIRE: 39 18:35:28 -6801.663373* 0.0024 FIRE: 40 18:35:28 -6801.663373* 0.0023 FIRE: 41 18:35:28 -6801.663373* 0.0022 FIRE: 42 18:35:28 -6801.663373* 0.0020 FIRE: 43 18:35:28 -6801.663374* 0.0019 FIRE: 44 18:35:28 -6801.663374* 0.0017 FIRE: 45 18:35:28 -6801.663374* 0.0015 FIRE: 46 18:35:28 -6801.663374* 0.0013 FIRE: 47 18:35:28 -6801.663375* 0.0010 FIRE: 48 18:35:28 -6801.663375* 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: -283.269227 Iterations: 304 Function evaluations: 580 Current VFE: -283.2692266138183 Energy of Supercell: -6533.518204865882 Unrelaxed Cell Volume: 22900.68297680561 Current Relaxed Cell Volume: 22332.93162415268 Current Relaxation Volume: 567.7513526529292 Current Cell: [[ 2.50886557e+01 0.00000000e+00 0.00000000e+00] [-8.33259712e-05 2.50886559e+01 0.00000000e+00] [-8.07225412e-06 4.90165158e-05 3.54805996e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:55 -6801.663547* 0.0018 FIRE: 1 18:35:55 -6801.663547* 0.0011 FIRE: 2 18:35:55 -6801.663548* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -283.269228 Iterations: 195 Function evaluations: 416 Current VFE: -283.26922769857083 Energy of Supercell: -6533.518204865882 Unrelaxed Cell Volume: 22900.68297680561 Current Relaxed Cell Volume: 22332.931603553974 Current Relaxation Volume: 567.7513732516345 Current Cell: [[ 2.50886530e+01 0.00000000e+00 0.00000000e+00] [-2.22702090e-06 2.50886529e+01 0.00000000e+00] [-2.02007059e-05 3.21813593e-06 3.54806074e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:05 -6801.663548* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -283.269228 Iterations: 156 Function evaluations: 354 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:16 -6801.663548* 0.0008 FIRE: 1 18:36:16 -6801.663548* 0.0004 FIRE: 2 18:36:16 -6801.663548* 0.0004 FIRE: 3 18:36:16 -6801.663548* 0.0004 FIRE: 4 18:36:16 -6801.663548* 0.0002 FIRE: 5 18:36:16 -6801.663549* 0.0004 FIRE: 6 18:36:16 -6801.663549* 0.0004 FIRE: 7 18:36:16 -6801.663549* 0.0003 FIRE: 8 18:36:16 -6801.663549* 0.0002 FIRE: 9 18:36:16 -6801.663549* 0.0002 FIRE: 10 18:36:16 -6801.663549* 0.0002 FIRE: 11 18:36:16 -6801.663549* 0.0002 FIRE: 12 18:36:17 -6801.663549* 0.0001 FIRE: 13 18:36:17 -6801.663549* 0.0001 FIRE: 14 18:36:17 -6801.663549* 0.0002 FIRE: 15 18:36:17 -6801.663549* 0.0001 FIRE: 16 18:36:17 -6801.663549* 0.0001 FIRE: 17 18:36:17 -6801.663549* 0.0001 FIRE: 18 18:36:17 -6801.663549* 0.0001 FIRE: 19 18:36:17 -6801.663549* 0.0001 FIRE: 20 18:36:17 -6801.663549* 0.0001 Optimization terminated successfully. Current function value: -283.269228 Iterations: 235 Function evaluations: 504 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -283.2692284415334 Vacancy Formation Energy (unrelaxed): 15.123884733495288 Unrelaxed Cell Volume: 22900.68297680561 Relaxed Cell Volume: 22332.931603553974 Relaxation Volume: 567.7513732516345 Relaxed Cell Vector: [25.0886532521828, -2.7016775251714077e-06, 25.088654016820882, -7.026919626719328e-07, 3.6196122644932396e-06, 35.48060555156172] Unrelaxed Cell Vector: [28.39767676591873, 0.0, 28.39767676591873, 0.0, 0.0, 28.39767676591873] Relaxed Cell: [[ 2.50886533e+01 0.00000000e+00 0.00000000e+00] [-2.70167753e-06 2.50886540e+01 0.00000000e+00] [-7.02691963e-07 3.61961226e-06 3.54806056e+01]] Unrelaxed Cell: [[28.39767677 0. 0. ] [ 0. 28.39767677 0. ] [ 0. 0. 28.39767677]] Supercell Size: 7 Unrelaxed Cell: [[33.13062289 0. 0. ] [ 0. 33.13062289 0. ] [ 0. 0. 33.13062289]] Unrelaxed Cell Vector: [33.130622893571854, 0.0, 33.130622893571854, 0.0, 0.0, 33.130622893571854] Unrelaxed Cell Energy: -10374.984927162497 Energy of Unrelaxed Cell With Vacancy: -10374.984927162497 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:34 -10344.737158* 2.4693 FIRE: 1 18:36:34 -10345.252740* 1.9214 FIRE: 2 18:36:34 -10345.951480* 1.1917 FIRE: 3 18:36:34 -10346.657215* 0.9915 FIRE: 4 18:36:34 -10347.319043* 0.7442 FIRE: 5 18:36:34 -10347.891681* 0.5632 FIRE: 6 18:36:34 -10348.394346* 0.4640 FIRE: 7 18:36:34 -10348.843282* 0.3894 FIRE: 8 18:36:34 -10349.267308* 0.3928 FIRE: 9 18:36:34 -10349.698747* 0.3255 FIRE: 10 18:36:34 -10350.159726* 0.3314 FIRE: 11 18:36:34 -10350.647605* 0.3714 FIRE: 12 18:36:34 -10351.129014* 0.3610 FIRE: 13 18:36:34 -10351.566066* 0.3614 FIRE: 14 18:36:34 -10351.948192* 0.3501 FIRE: 15 18:36:34 -10352.292786* 0.2907 FIRE: 16 18:36:34 -10352.621224* 0.2365 FIRE: 17 18:36:34 -10352.944358* 0.2450 FIRE: 18 18:36:34 -10353.256308* 0.1924 FIRE: 19 18:36:34 -10353.537233* 0.1407 FIRE: 20 18:36:34 -10353.769799* 0.1278 FIRE: 21 18:36:34 -10353.945009* 0.0838 FIRE: 22 18:36:34 -10354.062673* 0.1026 FIRE: 23 18:36:34 -10354.119128* 0.0846 FIRE: 24 18:36:34 -10354.106916* 0.0747 FIRE: 25 18:36:34 -10354.132865* 0.0979 FIRE: 26 18:36:34 -10354.144402* 0.0520 FIRE: 27 18:36:34 -10354.149906* 0.0696 FIRE: 28 18:36:34 -10354.161611* 0.0656 FIRE: 29 18:36:34 -10354.175070* 0.0809 FIRE: 30 18:36:34 -10354.186812* 0.0633 FIRE: 31 18:36:34 -10354.196811* 0.0666 FIRE: 32 18:36:34 -10354.204892* 0.0496 FIRE: 33 18:36:34 -10354.210932* 0.0824 FIRE: 34 18:36:34 -10354.213466* 0.0622 FIRE: 35 18:36:34 -10354.215233* 0.0356 FIRE: 36 18:36:34 -10354.216058* 0.0207 FIRE: 37 18:36:34 -10354.216142* 0.0180 FIRE: 38 18:36:34 -10354.216282* 0.0132 FIRE: 39 18:36:34 -10354.216437* 0.0104 FIRE: 40 18:36:34 -10354.216576* 0.0120 FIRE: 41 18:36:34 -10354.216699* 0.0158 FIRE: 42 18:36:34 -10354.216830* 0.0179 FIRE: 43 18:36:34 -10354.216993* 0.0177 FIRE: 44 18:36:34 -10354.217213* 0.0151 FIRE: 45 18:36:34 -10354.217472* 0.0102 FIRE: 46 18:36:34 -10354.217738* 0.0096 FIRE: 47 18:36:34 -10354.218016* 0.0096 FIRE: 48 18:36:34 -10354.218355* 0.0092 FIRE: 49 18:36:34 -10354.218737* 0.0067 FIRE: 50 18:36:34 -10354.219067* 0.0117 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -305.281778 Iterations: 260 Function evaluations: 519 Current VFE: -305.2817775855092 Energy of Supercell: -10374.984927162497 Unrelaxed Cell Volume: 36365.436393723656 Current Relaxed Cell Volume: 35771.0608316119 Current Relaxation Volume: 594.3755621117525 Current Cell: [[ 2.96458589e+01 0.00000000e+00 0.00000000e+00] [-3.15967343e-04 4.07008742e+01 0.00000000e+00] [ 7.16400038e-04 4.80642397e-04 2.96458594e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:37:03 -10665.142820* 24.1508 FIRE: 1 18:37:03 -10684.141718* 16.7073 FIRE: 2 18:37:03 -10700.156455* 11.5315 FIRE: 3 18:37:03 -10713.994115* 7.9738 FIRE: 4 18:37:03 -10726.165503* 7.3768 FIRE: 5 18:37:03 -10736.991564* 7.0942 FIRE: 6 18:37:03 -10746.673289* 6.7392 FIRE: 7 18:37:03 -10755.336234* 6.3106 FIRE: 8 18:37:03 -10763.068924* 5.8035 FIRE: 9 18:37:03 -10769.929262* 5.2252 FIRE: 10 18:37:03 -10775.960752* 4.5858 FIRE: 11 18:37:03 -10781.201358* 3.8967 FIRE: 12 18:37:03 -10785.689207* 3.1746 FIRE: 13 18:37:03 -10789.465074* 2.4339 FIRE: 14 18:37:03 -10792.571820* 1.7888 FIRE: 15 18:37:03 -10795.055991* 1.7769 FIRE: 16 18:37:03 -10796.966147* 1.9372 FIRE: 17 18:37:03 -10798.354247* 1.8691 FIRE: 18 18:37:03 -10799.273733* 1.5978 FIRE: 19 18:37:03 -10799.775560* 1.5395 FIRE: 20 18:37:03 -10799.905150* 1.9103 FIRE: 21 18:37:03 -10801.337514* 0.7079 FIRE: 22 18:37:03 -10801.775444* 0.6689 FIRE: 23 18:37:03 -10801.917000* 0.4565 FIRE: 24 18:37:03 -10802.040364* 0.4479 FIRE: 25 18:37:03 -10802.092970* 0.6230 FIRE: 26 18:37:03 -10802.162218* 0.5255 FIRE: 27 18:37:03 -10802.255650* 0.2447 FIRE: 28 18:37:03 -10802.315894* 0.2391 FIRE: 29 18:37:03 -10802.339982* 0.3091 FIRE: 30 18:37:03 -10802.347785* 0.2732 FIRE: 31 18:37:03 -10802.360189* 0.2057 FIRE: 32 18:37:03 -10802.372325* 0.1214 FIRE: 33 18:37:03 -10802.380064* 0.1085 FIRE: 34 18:37:03 -10802.382474* 0.1032 FIRE: 35 18:37:04 -10802.382777* 0.1011 FIRE: 36 18:37:04 -10802.383358* 0.0970 FIRE: 37 18:37:04 -10802.384166* 0.0911 FIRE: 38 18:37:04 -10802.385138* 0.0840 FIRE: 39 18:37:04 -10802.386200* 0.0808 FIRE: 40 18:37:04 -10802.387282* 0.0772 FIRE: 41 18:37:04 -10802.388328* 0.0731 FIRE: 42 18:37:04 -10802.389402* 0.0682 FIRE: 43 18:37:04 -10802.390476* 0.0625 FIRE: 44 18:37:04 -10802.391562* 0.0560 FIRE: 45 18:37:04 -10802.392723* 0.0488 FIRE: 46 18:37:04 -10802.394041* 0.0463 FIRE: 47 18:37:04 -10802.395547* 0.0397 FIRE: 48 18:37:04 -10802.397141* 0.0280 FIRE: 49 18:37:04 -10802.398575* 0.0250 FIRE: 50 18:37:04 -10802.399646* 0.0449 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -459.329738 Iterations: 178 Function evaluations: 403 Current VFE: -459.32973768093325 Energy of Supercell: -10374.984927162497 Unrelaxed Cell Volume: 36365.436393723656 Current Relaxed Cell Volume: 35465.17952830223 Current Relaxation Volume: 900.2568654214265 Current Cell: [[ 2.92717086e+01 0.00000000e+00 0.00000000e+00] [-3.25550475e-04 4.13910102e+01 0.00000000e+00] [ 7.41348775e-04 4.58220153e-04 2.92717080e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:37:27 -10819.190780* 0.6349 FIRE: 1 18:37:27 -10819.211046* 0.4351 FIRE: 2 18:37:27 -10819.231025* 0.2026 FIRE: 3 18:37:27 -10819.243193* 0.2138 FIRE: 4 18:37:27 -10819.249167* 0.2444 FIRE: 5 18:37:27 -10819.250483* 0.2252 FIRE: 6 18:37:27 -10819.252722* 0.1890 FIRE: 7 18:37:27 -10819.255253* 0.1400 FIRE: 8 18:37:27 -10819.257461* 0.0847 FIRE: 9 18:37:27 -10819.258991* 0.0489 FIRE: 10 18:37:27 -10819.259876* 0.0619 FIRE: 11 18:37:27 -10819.260433* 0.0922 FIRE: 12 18:37:27 -10819.261065* 0.1080 FIRE: 13 18:37:27 -10819.262010* 0.1047 FIRE: 14 18:37:27 -10819.263265* 0.0805 FIRE: 15 18:37:27 -10819.264495* 0.0393 FIRE: 16 18:37:27 -10819.265214* 0.0305 FIRE: 17 18:37:27 -10819.265267* 0.0381 FIRE: 18 18:37:27 -10819.265361* 0.0351 FIRE: 19 18:37:27 -10819.265522* 0.0293 FIRE: 20 18:37:27 -10819.265706* 0.0214 FIRE: 21 18:37:27 -10819.265866* 0.0122 FIRE: 22 18:37:27 -10819.265967* 0.0067 FIRE: 23 18:37:27 -10819.266001* 0.0085 FIRE: 24 18:37:27 -10819.266003* 0.0083 FIRE: 25 18:37:27 -10819.266007* 0.0079 FIRE: 26 18:37:27 -10819.266013* 0.0073 FIRE: 27 18:37:27 -10819.266020* 0.0065 FIRE: 28 18:37:27 -10819.266028* 0.0066 FIRE: 29 18:37:27 -10819.266036* 0.0068 FIRE: 30 18:37:27 -10819.266044* 0.0070 FIRE: 31 18:37:27 -10819.266054* 0.0069 FIRE: 32 18:37:27 -10819.266064* 0.0067 FIRE: 33 18:37:27 -10819.266075* 0.0060 FIRE: 34 18:37:27 -10819.266086* 0.0049 FIRE: 35 18:37:28 -10819.266098* 0.0046 FIRE: 36 18:37:28 -10819.266111* 0.0050 FIRE: 37 18:37:28 -10819.266124* 0.0050 FIRE: 38 18:37:28 -10819.266137* 0.0044 FIRE: 39 18:37:28 -10819.266148* 0.0033 FIRE: 40 18:37:28 -10819.266157* 0.0019 FIRE: 41 18:37:28 -10819.266160* 0.0013 FIRE: 42 18:37:28 -10819.266160* 0.0012 FIRE: 43 18:37:28 -10819.266160* 0.0012 FIRE: 44 18:37:28 -10819.266161* 0.0011 FIRE: 45 18:37:28 -10819.266161* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -459.405427 Iterations: 440 Function evaluations: 779 Current VFE: -459.40542712602655 Energy of Supercell: -10374.984927162497 Unrelaxed Cell Volume: 36365.436393723656 Current Relaxed Cell Volume: 35465.012421936044 Current Relaxation Volume: 900.4239717876117 Current Cell: [[ 2.92703958e+01 0.00000000e+00 0.00000000e+00] [-6.09884909e-04 4.13945312e+01 0.00000000e+00] [ 3.69065140e-04 8.67896924e-05 2.92703930e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:37:59 -10819.266470* 0.0024 FIRE: 1 18:37:59 -10819.266470* 0.0016 FIRE: 2 18:37:59 -10819.266471* 0.0007 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -459.405439 Iterations: 312 Function evaluations: 572 Current VFE: -459.405438910404 Energy of Supercell: -10374.984927162497 Unrelaxed Cell Volume: 36365.436393723656 Current Relaxed Cell Volume: 35465.01165603227 Current Relaxation Volume: 900.4247376913845 Current Cell: [[2.92703931e+01 0.00000000e+00 0.00000000e+00] [7.84565284e-07 4.13945348e+01 0.00000000e+00] [2.91295728e-06 3.04061255e-07 2.92703925e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:38:23 -10819.266481* 0.0011 FIRE: 1 18:38:23 -10819.266482* 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -459.405439 Iterations: 123 Function evaluations: 294 Current VFE: -459.40543915025046 Energy of Supercell: -10374.984927162497 Unrelaxed Cell Volume: 36365.436393723656 Current Relaxed Cell Volume: 35465.01371062158 Current Relaxation Volume: 900.4226831020787 Current Cell: [[2.92703924e+01 0.00000000e+00 0.00000000e+00] [7.94754925e-07 4.13945379e+01 0.00000000e+00] [2.94935483e-06 3.07904400e-07 2.92703926e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:38:38 -10819.266482* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -459.405439 Iterations: 115 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:38:51 -10819.266482* 0.0008 FIRE: 1 18:38:51 -10819.266482* 0.0007 FIRE: 2 18:38:51 -10819.266482* 0.0005 FIRE: 3 18:38:51 -10819.266482* 0.0004 FIRE: 4 18:38:51 -10819.266483* 0.0003 FIRE: 5 18:38:51 -10819.266483* 0.0002 FIRE: 6 18:38:51 -10819.266483* 0.0002 FIRE: 7 18:38:51 -10819.266483* 0.0002 FIRE: 8 18:38:51 -10819.266483* 0.0002 FIRE: 9 18:38:51 -10819.266483* 0.0001 FIRE: 10 18:38:51 -10819.266483* 0.0001 FIRE: 11 18:38:51 -10819.266483* 0.0001 FIRE: 12 18:38:51 -10819.266483* 0.0001 FIRE: 13 18:38:51 -10819.266483* 0.0001 FIRE: 14 18:38:51 -10819.266483* 0.0001 FIRE: 15 18:38:51 -10819.266483* 0.0000 FIRE: 16 18:38:51 -10819.266483* 0.0000 FIRE: 17 18:38:51 -10819.266483* 0.0000 FIRE: 18 18:38:51 -10819.266483* 0.0000 FIRE: 19 18:38:51 -10819.266483* 0.0000 FIRE: 20 18:38:51 -10819.266483* 0.0000 Optimization terminated successfully. Current function value: -459.405441 Iterations: 185 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -459.4054407818094 Vacancy Formation Energy (unrelaxed): 15.123884733304294 Unrelaxed Cell Volume: 36365.436393723656 Relaxed Cell Volume: 35465.01371062158 Relaxation Volume: 900.4226831020787 Relaxed Cell Vector: [29.270389899827595, 8.001509388152346e-07, 41.39454524510201, 3.004255781972926e-06, 3.116302900936461e-07, 29.27038948256116] Unrelaxed Cell Vector: [33.130622893571854, 0.0, 33.130622893571854, 0.0, 0.0, 33.130622893571854] Relaxed Cell: [[2.92703899e+01 0.00000000e+00 0.00000000e+00] [8.00150939e-07 4.13945452e+01 0.00000000e+00] [3.00425578e-06 3.11630290e-07 2.92703895e+01]] Unrelaxed Cell: [[33.13062289 0. 0. ] [ 0. 33.13062289 0. ] [ 0. 0. 33.13062289]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [15.123884733466184, 15.123884733495288, 15.123884733304294] Formation Energy By Size: [-157.0604329787775, -283.2692284415334, -459.4054407818094] Relaxation Volume By Size: [329.3736083507556, 567.7513732516345, 900.4226831020787] [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: [15.12388473 15.12388473] Fitting Results: (array([ 1.51238847e+01, -8.63502540e-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: [-157.06043298 -283.26922844] Fitting Results: (array([ -456.63295847, 37446.56568675]), 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: [329.37360835 567.75137325] Fitting Results: (array([ 895.19335801, -70727.46870685]), 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: [15.12388473 15.12388473] Fitting Results: (array([1.51238847e+01, 1.11419942e-07]), 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: [-283.26922844 -459.40544078] Fitting Results: (array([ -758.97569169, 102752.59606194]), 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: [567.75137325 900.4226831 ] Fitting Results: (array([ 1466.22585576, -194070.48822205]), 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: [15.12388473 15.12388473 15.12388473] Fitting Results: (array([1.51238847e+01, 2.62125063e-08]), array([1.1982291e-20]), 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: [-157.06043298 -283.26922844 -459.40544078] Fitting Results: (array([ -592.17247162, 56402.55480665]), array([3545.54755157]), 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: [329.37360835 567.75137325 900.4226831 ] Fitting Results: (array([ 1151.18584016, -106529.50601509]), array([12647.53513098]), 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: [15.12388473 15.12388473 15.12388473] Fitting Results: (array([ 1.51238847e+01, 7.55310228e-07, -3.10815370e-06]), 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: [-157.06043298 -283.26922844 -459.40544078] Fitting Results: (array([-1.07594791e+03, 4.53006900e+05, -1.69072982e+06]), 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: [329.37360835 567.75137325 900.4226831 ] Fitting Results: (array([ 2.06488896e+03, -8.55593216e+05, 3.19326899e+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: [15.12388473 15.12388473 15.12388473] Fitting Results: (array([ 1.51238847e+01, 4.05145270e-07, -7.28630918e-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: [-157.06043298 -283.26922844 -459.40544078] Fitting Results: (array([-9.88971739e+02, 2.62529081e+05, -3.96350419e+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: [329.37360835 567.75137325 900.4226831 ] Fitting Results: (array([ 1.90061770e+03, -4.95839161e+05, 7.48584124e+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: [15.12388473 15.12388473 15.12388473] Fitting Results: (array([ 1.51238847e+01, 2.89573117e-07, -2.36118056e-05]), 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: [-157.06043298 -283.26922844 -459.40544078] Fitting Results: (array([-9.32337351e+02, 1.99661763e+05, -1.28440186e+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: [329.37360835 567.75137325 900.4226831 ] Fitting Results: (array([ 1.79365275e+03, -3.77102120e+05, 2.42584035e+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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[15.123884733535268, 15.123884732979453], [15.123884733286099], [15.123884732396743], [15.123884732556641], [15.123884732660759]] Formation Energy Fits By Size: [[-456.6329584727915, -758.9756916912552], [-592.1724716237904], [-1075.947912000934], [-988.9717391971981], [-932.3373506467954]] Relaxation Volume Fits By Size: [[895.1933580055888, 1466.2258557611024], [1151.1858401640936], [2064.888958246719], [1900.6177000205619], [1793.6527466759585]] [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" 15.123884732979453 "source-unit" "eV" "source-std-uncert-value" 1.631559020472571e-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" 4.732946127653122 "source-unit" "angstrom" } "host-b" { "source-value" 4.732946127653122 "source-unit" "angstrom" } "host-c" { "source-value" 4.732946127653122 "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" [ "Ba" ] } "reservoir-cohesive-potential-energy" { "source-value" 15.123884733483688 "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" 4.732946127653122 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.732946127653122 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.732946127653122 "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" [ "Ba" ] } } { "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" -758.9756916912552 "source-unit" "eV" "source-std-uncert-value" 316.97222030967873 } "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" 4.732946127653122 "source-unit" "angstrom" } "host-b" { "source-value" 4.732946127653122 "source-unit" "angstrom" } "host-c" { "source-value" 4.732946127653122 "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" [ "Ba" ] } "reservoir-cohesive-potential-energy" { "source-value" 15.123884733483688 "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" 4.732946127653122 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.732946127653122 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.732946127653122 "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" [ "Ba" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1466.2258557611024 "source-unit" "angstrom^3" "source-std-uncert-value" 598.6631024859157 } "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" 4.732946127653122 "source-unit" "angstrom" } "host-b" { "source-value" 4.732946127653122 "source-unit" "angstrom" } "host-c" { "source-value" 4.732946127653122 "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" [ "Ba" ] } } ]