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: Os hcp LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [2.800983749862733, 4.574078581972009] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.00491875 0. 0. ] [-7.00245937 12.12861541 0. ] [ 0. 0. 22.87039291]] Unrelaxed Cell Vector: [14.004918749313664, -7.002459374656832, 12.12861541484262, 0.0, 0.0, 22.870392909860048] Unrelaxed Cell Energy: -8873.606468535183 Energy of Unrelaxed Cell With Vacancy: -8873.606468535183 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:44:39 -8802.617617* 3.9201 FIRE: 1 15:44:39 -8801.943465* 6.4670 FIRE: 2 15:44:39 -8803.013155* 1.3351 FIRE: 3 15:44:39 -8802.397303* 4.6399 FIRE: 4 15:44:39 -8802.673601* 3.6132 FIRE: 5 15:44:40 -8802.982092* 1.8047 FIRE: 6 15:44:40 -8803.057674* 0.5642 FIRE: 7 15:44:40 -8803.060182* 0.5304 FIRE: 8 15:44:40 -8803.064566* 0.4651 FIRE: 9 15:44:41 -8803.069729* 0.3722 FIRE: 10 15:44:41 -8803.074387* 0.2577 FIRE: 11 15:44:41 -8803.077408* 0.1375 FIRE: 12 15:44:41 -8803.078138* 0.0924 FIRE: 13 15:44:41 -8803.078150* 0.0915 FIRE: 14 15:44:41 -8803.078173* 0.0896 FIRE: 15 15:44:41 -8803.078207* 0.0870 FIRE: 16 15:44:42 -8803.078249* 0.0834 FIRE: 17 15:44:42 -8803.078298* 0.0791 FIRE: 18 15:44:42 -8803.078351* 0.0741 FIRE: 19 15:44:43 -8803.078406* 0.0684 FIRE: 20 15:44:43 -8803.078467* 0.0615 FIRE: 21 15:44:43 -8803.078529* 0.0532 FIRE: 22 15:44:43 -8803.078590* 0.0435 FIRE: 23 15:44:44 -8803.078645* 0.0325 FIRE: 24 15:44:44 -8803.078691* 0.0277 FIRE: 25 15:44:44 -8803.078727* 0.0296 FIRE: 26 15:44:44 -8803.078758* 0.0308 FIRE: 27 15:44:44 -8803.078790* 0.0310 FIRE: 28 15:44:45 -8803.078826* 0.0335 FIRE: 29 15:44:45 -8803.078865* 0.0321 FIRE: 30 15:44:45 -8803.078899* 0.0294 FIRE: 31 15:44:45 -8803.078923* 0.0367 FIRE: 32 15:44:45 -8803.078939* 0.0368 FIRE: 33 15:44:45 -8803.078957* 0.0279 FIRE: 34 15:44:45 -8803.078967* 0.0153 FIRE: 35 15:44:45 -8803.078969* 0.0145 FIRE: 36 15:44:45 -8803.078972* 0.0129 FIRE: 37 15:44:45 -8803.078977* 0.0108 FIRE: 38 15:44:45 -8803.078981* 0.0083 FIRE: 39 15:44:45 -8803.078985* 0.0062 FIRE: 40 15:44:45 -8803.078987* 0.0053 FIRE: 41 15:44:45 -8803.078989* 0.0057 FIRE: 42 15:44:46 -8803.078990* 0.0066 FIRE: 43 15:44:46 -8803.078992* 0.0069 FIRE: 44 15:44:46 -8803.078995* 0.0060 FIRE: 45 15:44:46 -8803.078997* 0.0038 FIRE: 46 15:44:46 -8803.078999* 0.0024 FIRE: 47 15:44:46 -8803.078999* 0.0053 FIRE: 48 15:44:46 -8803.078999* 0.0051 FIRE: 49 15:44:46 -8803.079000* 0.0047 FIRE: 50 15:44:46 -8803.079000* 0.0042 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 35.032265 Iterations: 313 Function evaluations: 585 Current VFE: 35.032265365993226 Energy of Supercell: -8873.606468535183 Unrelaxed Cell Volume: 3884.7711930413266 Current Relaxed Cell Volume: 3884.1990844575057 Current Relaxation Volume: 0.5721085838208637 Current Cell: [[ 1.40042508e+01 0.00000000e+00 0.00000000e+00] [-7.00212517e+00 1.21280375e+01 0.00000000e+00] [-2.42134874e-07 -8.89500846e-07 2.28692052e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:47:04 -8803.079777* 0.0091 FIRE: 1 15:47:04 -8803.079773* 0.0132 FIRE: 2 15:47:04 -8803.079780* 0.0021 FIRE: 3 15:47:04 -8803.079780* 0.0018 FIRE: 4 15:47:04 -8803.079780* 0.0013 FIRE: 5 15:47:04 -8803.079780* 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 35.032262 Iterations: 155 Function evaluations: 341 Current VFE: 35.032262208813336 Energy of Supercell: -8873.606468535183 Unrelaxed Cell Volume: 3884.7711930413266 Current Relaxed Cell Volume: 3884.197854486482 Current Relaxation Volume: 0.5733385548446677 Current Cell: [[ 1.40042493e+01 0.00000000e+00 0.00000000e+00] [-7.00212465e+00 1.21280359e+01 0.00000000e+00] [-2.44821371e-07 -9.08724841e-07 2.28692034e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:47:30 -8803.079780* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 35.032262 Iterations: 144 Function evaluations: 318 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:48:11 -8803.079780* 0.0007 FIRE: 1 15:48:11 -8803.079780* 0.0014 FIRE: 2 15:48:11 -8803.079780* 0.0003 FIRE: 3 15:48:11 -8803.079780* 0.0002 FIRE: 4 15:48:11 -8803.079781* 0.0001 FIRE: 5 15:48:11 -8803.079781* 0.0001 FIRE: 6 15:48:11 -8803.079781* 0.0001 FIRE: 7 15:48:11 -8803.079781* 0.0001 FIRE: 8 15:48:11 -8803.079781* 0.0001 FIRE: 9 15:48:11 -8803.079781* 0.0001 FIRE: 10 15:48:11 -8803.079781* 0.0001 FIRE: 11 15:48:11 -8803.079781* 0.0000 FIRE: 12 15:48:11 -8803.079781* 0.0000 FIRE: 13 15:48:11 -8803.079781* 0.0000 FIRE: 14 15:48:11 -8803.079781* 0.0000 FIRE: 15 15:48:11 -8803.079781* 0.0000 FIRE: 16 15:48:11 -8803.079781* 0.0000 FIRE: 17 15:48:11 -8803.079781* 0.0000 FIRE: 18 15:48:11 -8803.079781* 0.0000 FIRE: 19 15:48:11 -8803.079781* 0.0000 FIRE: 20 15:48:12 -8803.079781* 0.0000 Optimization terminated successfully. Current function value: 35.032262 Iterations: 205 Function evaluations: 459 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 35.03226215784707 Vacancy Formation Energy (unrelaxed): 35.494425874130684 Unrelaxed Cell Volume: 3884.7711930413266 Relaxed Cell Volume: 3884.197854486482 Relaxation Volume: 0.5733385548446677 Relaxed Cell Vector: [14.004249545557382, -7.002124862462766, 12.128035971212658, -2.533781407325537e-07, -9.177696025320832e-07, 22.869203452058514] Unrelaxed Cell Vector: [14.004918749313664, -7.002459374656832, 12.12861541484262, 0.0, 0.0, 22.870392909860048] Relaxed Cell: [[ 1.40042495e+01 0.00000000e+00 0.00000000e+00] [-7.00212486e+00 1.21280360e+01 0.00000000e+00] [-2.53378141e-07 -9.17769603e-07 2.28692035e+01]] Unrelaxed Cell: [[14.00491875 0. 0. ] [-7.00245937 12.12861541 0. ] [ 0. 0. 22.87039291]] Supercell Size: 6 Unrelaxed Cell: [[16.8059025 0. 0. ] [-8.40295125 14.5543385 0. ] [ 0. 0. 27.44447149]] Unrelaxed Cell Vector: [16.805902499176398, -8.402951249588199, 14.554338497811145, 0.0, 0.0, 27.444471491832054] Unrelaxed Cell Energy: -15333.591977625978 Energy of Unrelaxed Cell With Vacancy: -15333.591977625978 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:48:39 -15262.603126* 3.9201 FIRE: 1 15:48:39 -15261.929342* 6.4731 FIRE: 2 15:48:39 -15263.000069* 1.3552 FIRE: 3 15:48:39 -15262.395105* 4.6638 FIRE: 4 15:48:39 -15262.667915* 3.6481 FIRE: 5 15:48:40 -15262.972525* 1.8558 FIRE: 6 15:48:40 -15263.047340* 0.6332 FIRE: 7 15:48:40 -15263.049893* 0.5941 FIRE: 8 15:48:40 -15263.054358* 0.5185 FIRE: 9 15:48:40 -15263.059617* 0.4113 FIRE: 10 15:48:40 -15263.064363* 0.2795 FIRE: 11 15:48:40 -15263.067444* 0.1319 FIRE: 12 15:48:40 -15263.068193* 0.1036 FIRE: 13 15:48:40 -15263.068205* 0.1024 FIRE: 14 15:48:40 -15263.068228* 0.1001 FIRE: 15 15:48:40 -15263.068262* 0.0966 FIRE: 16 15:48:40 -15263.068305* 0.0921 FIRE: 17 15:48:40 -15263.068354* 0.0866 FIRE: 18 15:48:40 -15263.068407* 0.0803 FIRE: 19 15:48:40 -15263.068462* 0.0732 FIRE: 20 15:48:40 -15263.068523* 0.0647 FIRE: 21 15:48:40 -15263.068585* 0.0547 FIRE: 22 15:48:40 -15263.068645* 0.0435 FIRE: 23 15:48:40 -15263.068699* 0.0319 FIRE: 24 15:48:40 -15263.068744* 0.0260 FIRE: 25 15:48:40 -15263.068781* 0.0285 FIRE: 26 15:48:40 -15263.068814* 0.0278 FIRE: 27 15:48:40 -15263.068850* 0.0280 FIRE: 28 15:48:40 -15263.068894* 0.0320 FIRE: 29 15:48:40 -15263.068942* 0.0330 FIRE: 30 15:48:40 -15263.068987* 0.0311 FIRE: 31 15:48:40 -15263.069020* 0.0275 FIRE: 32 15:48:40 -15263.069044* 0.0353 FIRE: 33 15:48:40 -15263.069069* 0.0339 FIRE: 34 15:48:40 -15263.069092* 0.0215 FIRE: 35 15:48:40 -15263.069090* 0.0132 FIRE: 36 15:48:40 -15263.069093* 0.0124 FIRE: 37 15:48:41 -15263.069098* 0.0114 FIRE: 38 15:48:41 -15263.069104* 0.0099 FIRE: 39 15:48:41 -15263.069111* 0.0082 FIRE: 40 15:48:41 -15263.069117* 0.0063 FIRE: 41 15:48:41 -15263.069123* 0.0048 FIRE: 42 15:48:41 -15263.069126* 0.0063 FIRE: 43 15:48:41 -15263.069129* 0.0075 FIRE: 44 15:48:41 -15263.069131* 0.0078 FIRE: 45 15:48:41 -15263.069132* 0.0069 FIRE: 46 15:48:41 -15263.069133* 0.0058 FIRE: 47 15:48:41 -15263.069133* 0.0056 FIRE: 48 15:48:41 -15263.069133* 0.0053 FIRE: 49 15:48:41 -15263.069134* 0.0048 FIRE: 50 15:48:41 -15263.069134* 0.0042 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 35.027958 Iterations: 283 Function evaluations: 551 Current VFE: 35.02795768363649 Energy of Supercell: -15333.591977625978 Unrelaxed Cell Volume: 6712.884621575418 Current Relaxed Cell Volume: 6712.306629075573 Current Relaxation Volume: 0.5779924998450952 Current Cell: [[ 1.68054265e+01 0.00000000e+00 0.00000000e+00] [-8.40271325e+00 1.45539257e+01 0.00000000e+00] [-1.16840227e-06 -7.93553895e-07 2.74436641e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:36 -15263.069594* 0.0034 FIRE: 1 15:49:36 -15263.069594* 0.0056 FIRE: 2 15:49:36 -15263.069597* 0.0018 FIRE: 3 15:49:36 -15263.069596* 0.0027 FIRE: 4 15:49:36 -15263.069597* 0.0021 FIRE: 5 15:49:36 -15263.069597* 0.0011 FIRE: 6 15:49:36 -15263.069597* 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 35.027955 Iterations: 156 Function evaluations: 345 Current VFE: 35.02795455745763 Energy of Supercell: -15333.591977625978 Unrelaxed Cell Volume: 6712.884621575418 Current Relaxed Cell Volume: 6712.306806029986 Current Relaxation Volume: 0.5778155454327134 Current Cell: [[ 1.68054263e+01 0.00000000e+00 0.00000000e+00] [-8.40271289e+00 1.45539259e+01 0.00000000e+00] [-1.18451013e-06 -8.17769310e-07 2.74436648e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:19 -15263.069597* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 35.027955 Iterations: 136 Function evaluations: 319 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:55 -15263.069597* 0.0009 FIRE: 1 15:50:55 -15263.069597* 0.0027 FIRE: 2 15:50:55 -15263.069597* 0.0006 FIRE: 3 15:50:55 -15263.069597* 0.0005 FIRE: 4 15:50:55 -15263.069597* 0.0002 FIRE: 5 15:50:55 -15263.069597* 0.0002 FIRE: 6 15:50:55 -15263.069597* 0.0002 FIRE: 7 15:50:55 -15263.069597* 0.0002 FIRE: 8 15:50:55 -15263.069597* 0.0002 FIRE: 9 15:50:55 -15263.069597* 0.0002 FIRE: 10 15:50:55 -15263.069597* 0.0002 FIRE: 11 15:50:55 -15263.069597* 0.0002 FIRE: 12 15:50:55 -15263.069597* 0.0001 FIRE: 13 15:50:55 -15263.069597* 0.0001 FIRE: 14 15:50:55 -15263.069597* 0.0001 FIRE: 15 15:50:55 -15263.069597* 0.0001 FIRE: 16 15:50:55 -15263.069597* 0.0001 FIRE: 17 15:50:55 -15263.069597* 0.0001 FIRE: 18 15:50:56 -15263.069597* 0.0001 FIRE: 19 15:50:56 -15263.069597* 0.0001 FIRE: 20 15:50:56 -15263.069597* 0.0000 Optimization terminated successfully. Current function value: 35.027954 Iterations: 207 Function evaluations: 465 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 35.02795437951136 Vacancy Formation Energy (unrelaxed): 35.494425874128865 Unrelaxed Cell Volume: 6712.884621575418 Relaxed Cell Volume: 6712.306806029986 Relaxation Volume: 0.5778155454327134 Relaxed Cell Vector: [16.805425999471495, -8.402712663438646, 14.55392599807545, -1.1753703602905415e-06, -8.440186918008477e-07, 27.443665646817685] Unrelaxed Cell Vector: [16.805902499176398, -8.402951249588199, 14.554338497811145, 0.0, 0.0, 27.444471491832054] Relaxed Cell: [[ 1.68054260e+01 0.00000000e+00 0.00000000e+00] [-8.40271266e+00 1.45539260e+01 0.00000000e+00] [-1.17537036e-06 -8.44018692e-07 2.74436656e+01]] Unrelaxed Cell: [[16.8059025 0. 0. ] [-8.40295125 14.5543385 0. ] [ 0. 0. 27.44447149]] Supercell Size: 7 Unrelaxed Cell: [[19.60688625 0. 0. ] [-9.80344312 16.98006158 0. ] [ 0. 0. 32.01855007]] Unrelaxed Cell Vector: [19.60688624903913, -9.803443124519564, 16.98006158077967, 0.0, 0.0, 32.018550073804064] Unrelaxed Cell Energy: -24349.176149656836 Energy of Unrelaxed Cell With Vacancy: -24349.176149656836 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:51:55 -24278.187298* 3.9201 FIRE: 1 15:51:55 -24277.513830* 6.4730 FIRE: 2 15:51:55 -24278.584287* 1.3564 FIRE: 3 15:51:56 -24277.980902* 4.6562 FIRE: 4 15:51:56 -24278.253845* 3.6427 FIRE: 5 15:51:56 -24278.558493* 1.8545 FIRE: 6 15:51:56 -24278.633000* 0.6389 FIRE: 7 15:51:56 -24278.635562* 0.6007 FIRE: 8 15:51:56 -24278.640044* 0.5269 FIRE: 9 15:51:56 -24278.645328* 0.4219 FIRE: 10 15:51:56 -24278.650106* 0.2924 FIRE: 11 15:51:56 -24278.653225* 0.1468 FIRE: 12 15:51:56 -24278.654027* 0.1137 FIRE: 13 15:51:56 -24278.654041* 0.1126 FIRE: 14 15:51:56 -24278.654067* 0.1102 FIRE: 15 15:51:57 -24278.654105* 0.1068 FIRE: 16 15:51:57 -24278.654152* 0.1023 FIRE: 17 15:51:57 -24278.654208* 0.0968 FIRE: 18 15:51:57 -24278.654268* 0.0904 FIRE: 19 15:51:57 -24278.654332* 0.0834 FIRE: 20 15:51:57 -24278.654402* 0.0749 FIRE: 21 15:51:57 -24278.654477* 0.0649 FIRE: 22 15:51:57 -24278.654552* 0.0538 FIRE: 23 15:51:57 -24278.654623* 0.0421 FIRE: 24 15:51:57 -24278.654688* 0.0313 FIRE: 25 15:51:58 -24278.654745* 0.0279 FIRE: 26 15:51:58 -24278.654800* 0.0256 FIRE: 27 15:51:58 -24278.654856* 0.0251 FIRE: 28 15:51:58 -24278.654916* 0.0279 FIRE: 29 15:51:58 -24278.654977* 0.0287 FIRE: 30 15:51:58 -24278.655028* 0.0279 FIRE: 31 15:51:58 -24278.655062* 0.0266 FIRE: 32 15:51:58 -24278.655083* 0.0313 FIRE: 33 15:51:58 -24278.655102* 0.0271 FIRE: 34 15:51:58 -24278.655115* 0.0189 FIRE: 35 15:51:59 -24278.655118* 0.0183 FIRE: 36 15:51:59 -24278.655125* 0.0172 FIRE: 37 15:51:59 -24278.655133* 0.0157 FIRE: 38 15:51:59 -24278.655142* 0.0137 FIRE: 39 15:51:59 -24278.655152* 0.0116 FIRE: 40 15:51:59 -24278.655161* 0.0095 FIRE: 41 15:51:59 -24278.655170* 0.0099 FIRE: 42 15:51:59 -24278.655179* 0.0104 FIRE: 43 15:51:59 -24278.655187* 0.0100 FIRE: 44 15:51:59 -24278.655196* 0.0082 FIRE: 45 15:51:59 -24278.655203* 0.0050 FIRE: 46 15:52:00 -24278.655207* 0.0039 FIRE: 47 15:52:00 -24278.655207* 0.0044 FIRE: 48 15:52:00 -24278.655207* 0.0042 FIRE: 49 15:52:00 -24278.655207* 0.0040 FIRE: 50 15:52:00 -24278.655208* 0.0036 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 35.026225 Iterations: 314 Function evaluations: 588 Current VFE: 35.02622498330675 Energy of Supercell: -24349.176149656836 Unrelaxed Cell Volume: 10659.812153705392 Current Relaxed Cell Volume: 10659.233522970839 Current Relaxation Volume: 0.5786307345533714 Current Cell: [[ 1.96065328e+01 0.00000000e+00 0.00000000e+00] [-9.80326680e+00 1.69797560e+01 0.00000000e+00] [-1.25662750e-08 4.14182862e-07 3.20179654e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:06 -24278.655499* 0.0052 FIRE: 1 15:53:06 -24278.655498* 0.0084 FIRE: 2 15:53:06 -24278.655504* 0.0012 FIRE: 3 15:53:06 -24278.655504* 0.0011 FIRE: 4 15:53:06 -24278.655504* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 35.026220 Iterations: 173 Function evaluations: 366 Current VFE: 35.026219535739074 Energy of Supercell: -24349.176149656836 Unrelaxed Cell Volume: 10659.812153705392 Current Relaxed Cell Volume: 10659.232690158251 Current Relaxation Volume: 0.5794635471411311 Current Cell: [[ 1.96065327e+01 0.00000000e+00 0.00000000e+00] [-9.80326671e+00 1.69797549e+01 0.00000000e+00] [-1.28991992e-08 4.17356996e-07 3.20179652e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:42 -24278.655504* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 35.026220 Iterations: 171 Function evaluations: 356 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:17 -24278.655504* 0.0010 FIRE: 1 15:54:18 -24278.655505* 0.0008 FIRE: 2 15:54:18 -24278.655506* 0.0020 FIRE: 3 15:54:18 -24278.655506* 0.0004 FIRE: 4 15:54:18 -24278.655506* 0.0004 FIRE: 5 15:54:18 -24278.655506* 0.0002 FIRE: 6 15:54:18 -24278.655506* 0.0002 FIRE: 7 15:54:18 -24278.655506* 0.0003 FIRE: 8 15:54:18 -24278.655506* 0.0003 FIRE: 9 15:54:18 -24278.655506* 0.0002 FIRE: 10 15:54:18 -24278.655506* 0.0002 FIRE: 11 15:54:18 -24278.655506* 0.0002 FIRE: 12 15:54:18 -24278.655506* 0.0002 FIRE: 13 15:54:18 -24278.655506* 0.0001 FIRE: 14 15:54:18 -24278.655506* 0.0002 FIRE: 15 15:54:18 -24278.655506* 0.0002 FIRE: 16 15:54:18 -24278.655506* 0.0001 FIRE: 17 15:54:18 -24278.655506* 0.0001 FIRE: 18 15:54:18 -24278.655506* 0.0001 FIRE: 19 15:54:18 -24278.655506* 0.0001 FIRE: 20 15:54:18 -24278.655506* 0.0001 Optimization terminated successfully. Current function value: 35.026218 Iterations: 216 Function evaluations: 483 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 35.026217520695354 Vacancy Formation Energy (unrelaxed): 35.494425874127046 Unrelaxed Cell Volume: 10659.812153705392 Relaxed Cell Volume: 10659.232690158251 Relaxation Volume: 0.5794635471411311 Relaxed Cell Vector: [19.606532641102078, -9.80326675381286, 16.979755135318392, -1.3123706816632777e-08, 4.246828215424241e-07, 32.0179641957969] Unrelaxed Cell Vector: [19.60688624903913, -9.803443124519564, 16.98006158077967, 0.0, 0.0, 32.018550073804064] Relaxed Cell: [[ 1.96065326e+01 0.00000000e+00 0.00000000e+00] [-9.80326675e+00 1.69797551e+01 0.00000000e+00] [-1.31237068e-08 4.24682822e-07 3.20179642e+01]] Unrelaxed Cell: [[19.60688625 0. 0. ] [-9.80344312 16.98006158 0. ] [ 0. 0. 32.01855007]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [35.494425874130684, 35.494425874128865, 35.494425874127046] Formation Energy By Size: [35.03226215784707, 35.02795437951136, 35.026217520695354] Relaxation Volume By Size: [0.5733385548446677, 0.5778155454327134, 0.5794635471411311] [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: [35.49442587 35.49442587] Fitting Results: (array([3.54944259e+01, 5.36661082e-10]), 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: [35.03226216 35.02795438] Fitting Results: (array([35.0220371 , 1.27813203]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.57333855 0.57781555] Fitting Results: (array([ 0.58396526, -1.32833787]), 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: [35.49442587 35.49442587] Fitting Results: (array([3.54944259e+01, 1.05516859e-09]), 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: [35.02795438 35.02621752] Fitting Results: (array([35.02326349, 1.01323146]), 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: [0.57781555 0.57946355] Fitting Results: (array([ 0.58226645, -0.96139489]), 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: [35.49442587 35.49442587 35.49442587] Fitting Results: (array([3.54944259e+01, 6.91827558e-10]), array([2.25102553e-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: [35.03226216 35.02795438 35.02621752] Fitting Results: (array([35.02258689, 1.20124094]), array([5.83367897e-08]), 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: [0.57333855 0.57781555 0.57946355] Fitting Results: (array([ 0.58320369, -1.22182753]), array([1.11937064e-07]), 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: [35.49442587 35.49442587 35.49442587] Fitting Results: (array([ 3.54944259e+01, 3.85196519e-09, -1.34717113e-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: [35.03226216 35.02795438 35.02621752] Fitting Results: (array([35.02454923, -0.40750356, 6.85810009]), 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: [0.57333855 0.57781555 0.57946355] Fitting Results: (array([ 0.58048544, 1.00662181, -9.49991045]), 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: [35.49442587 35.49442587 35.49442587] Fitting Results: (array([ 3.54944259e+01, 2.33424074e-09, -3.15811453e-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: [35.03226216 35.02795438 35.02621752] Fitting Results: (array([35.02419643, 0.3651308 , 16.07714497]), 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: [0.57333855 0.57781555 0.57946355] Fitting Results: (array([ 0.58097414, -0.06363921, -22.27022579]), 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: [35.49442587 35.49442587 35.49442587] Fitting Results: (array([ 3.54944259e+01, 1.83331504e-09, -1.02340958e-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: [35.03226216 35.02795438 35.02621752] Fitting Results: (array([35.0239667 , 0.62013923, 52.09913722]), 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: [0.57333855 0.57781555 0.57946355] Fitting Results: (array([ 0.58129236, -0.41687949, -72.16825818]), 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: [[35.49442587412638, 35.49442587412396], [35.494425874125284], [35.49442587412142], [35.494425874122115], [35.49442587412258]] Formation Energy Fits By Size: [[35.022037101577695, 35.02326349310279], [35.022586889920454], [35.024549226153276], [35.02419642507857], [35.023966699252504]] Relaxation Volume Fits By Size: [[0.5839652577789303, 0.5822664476845819], [0.583203685338697], [0.5804854371017971], [0.5809741407618915], [0.5812923593277308]] [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" 35.49442587412396 "source-unit" "eV" "source-std-uncert-value" 2.0150437194404415e-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" [ "hcp" ] } "host-a" { "source-value" 2.800983749862733 "source-unit" "angstrom" } "host-b" { "source-value" 2.800983749862733 "source-unit" "angstrom" } "host-c" { "source-value" 4.574078581972009 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Os" ] } "reservoir-cohesive-potential-energy" { "source-value" 35.49442587414379 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.800983749862733 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.800983749862733 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.574078581972009 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Os" ] } } { "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" 35.02326349310279 "source-unit" "eV" "source-std-uncert-value" 0.0012857346295080737 } "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" [ "hcp" ] } "host-a" { "source-value" 2.800983749862733 "source-unit" "angstrom" } "host-b" { "source-value" 2.800983749862733 "source-unit" "angstrom" } "host-c" { "source-value" 4.574078581972009 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Os" ] } "reservoir-cohesive-potential-energy" { "source-value" 35.49442587414379 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.800983749862733 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.800983749862733 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.574078581972009 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Os" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.5822664476845819 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0017933613979700292 } "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" [ "hcp" ] } "host-a" { "source-value" 2.800983749862733 "source-unit" "angstrom" } "host-b" { "source-value" 2.800983749862733 "source-unit" "angstrom" } "host-c" { "source-value" 4.574078581972009 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Os" ] } } ]