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: Ti hcp EAM_Dynamo_Zhou_Johnson_Ti__MO_723456820410_003 [2.91221289281, 4.912507671489999] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.56106446 0. 0. ] [-7.28053223 12.61025173 0. ] [ 0. 0. 24.56253836]] Unrelaxed Cell Vector: [14.56106446405, -7.280532232025, 12.610251732010141, 0.0, 0.0, 24.562538357449995] Unrelaxed Cell Energy: -1215.63695755 Energy of Unrelaxed Cell With Vacancy: -1215.63695755 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:17:04 -1209.066141 0.2578 FIRE: 1 02:17:04 -1209.071449 0.2422 FIRE: 2 02:17:04 -1209.080764 0.2118 FIRE: 3 02:17:04 -1209.091866 0.1695 FIRE: 4 02:17:04 -1209.101990 0.1186 FIRE: 5 02:17:04 -1209.109460 0.0638 FIRE: 6 02:17:04 -1209.113348 0.0493 FIRE: 7 02:17:04 -1209.114391 0.0478 FIRE: 8 02:17:04 -1209.114536 0.0469 FIRE: 9 02:17:04 -1209.114813 0.0452 FIRE: 10 02:17:04 -1209.115198 0.0426 FIRE: 11 02:17:04 -1209.115657 0.0393 FIRE: 12 02:17:04 -1209.116150 0.0352 FIRE: 13 02:17:05 -1209.116635 0.0305 FIRE: 14 02:17:05 -1209.117072 0.0252 FIRE: 15 02:17:05 -1209.117460 0.0188 FIRE: 16 02:17:05 -1209.117740 0.0114 FIRE: 17 02:17:05 -1209.117865 0.0121 FIRE: 18 02:17:05 -1209.117839 0.0194 FIRE: 19 02:17:05 -1209.117847 0.0191 FIRE: 20 02:17:05 -1209.117862 0.0187 FIRE: 21 02:17:05 -1209.117883 0.0181 FIRE: 22 02:17:05 -1209.117909 0.0173 FIRE: 23 02:17:05 -1209.117941 0.0163 FIRE: 24 02:17:05 -1209.117975 0.0151 FIRE: 25 02:17:05 -1209.118010 0.0138 FIRE: 26 02:17:05 -1209.118049 0.0122 FIRE: 27 02:17:05 -1209.118091 0.0103 FIRE: 28 02:17:05 -1209.118131 0.0081 FIRE: 29 02:17:05 -1209.118168 0.0057 FIRE: 30 02:17:05 -1209.118197 0.0034 FIRE: 31 02:17:05 -1209.118219 0.0039 FIRE: 32 02:17:05 -1209.118237 0.0052 FIRE: 33 02:17:05 -1209.118255 0.0058 FIRE: 34 02:17:05 -1209.118279 0.0061 FIRE: 35 02:17:05 -1209.118311 0.0062 FIRE: 36 02:17:05 -1209.118347 0.0054 FIRE: 37 02:17:05 -1209.118375 0.0038 FIRE: 38 02:17:05 -1209.118382 0.0026 FIRE: 39 02:17:05 -1209.118383 0.0025 FIRE: 40 02:17:05 -1209.118385 0.0023 FIRE: 41 02:17:05 -1209.118387 0.0020 FIRE: 42 02:17:05 -1209.118390 0.0017 FIRE: 43 02:17:05 -1209.118393 0.0014 FIRE: 44 02:17:05 -1209.118395 0.0013 FIRE: 45 02:17:05 -1209.118397 0.0013 FIRE: 46 02:17:05 -1209.118399 0.0013 FIRE: 47 02:17:05 -1209.118401 0.0012 FIRE: 48 02:17:05 -1209.118402 0.0011 FIRE: 49 02:17:05 -1209.118403 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.238748 Iterations: 584 Function evaluations: 1078 Current VFE: -0.238747913791 Energy of Supercell: -1215.63695755 Unrelaxed Cell Volume: 4510.14107642 Current Relaxed Cell Volume: 4451.19927646 Current Relaxation Volume: 58.9417999643 Current Cell: [[ 1.46744530e+01 0.00000000e+00 0.00000000e+00] [-7.33719828e+00 1.27084222e+01 0.00000000e+00] [-8.30402444e-05 2.07371256e-04 2.38684095e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 02:17:25 -1211.013158 0.0805 FIRE: 1 02:17:25 -1211.013644 0.0749 FIRE: 2 02:17:25 -1211.014271 0.0645 FIRE: 3 02:17:25 -1211.015207 0.0507 FIRE: 4 02:17:25 -1211.016162 0.0362 FIRE: 5 02:17:25 -1211.016706 0.0259 FIRE: 6 02:17:25 -1211.016867 0.0245 FIRE: 7 02:17:25 -1211.016772 0.0277 FIRE: 8 02:17:25 -1211.016562 0.0286 FIRE: 9 02:17:25 -1211.016795 0.0251 FIRE: 10 02:17:25 -1211.016793 0.0244 FIRE: 11 02:17:25 -1211.016837 0.0229 FIRE: 12 02:17:25 -1211.016724 0.0208 FIRE: 13 02:17:25 -1211.016621 0.0183 FIRE: 14 02:17:25 -1211.016474 0.0166 FIRE: 15 02:17:25 -1211.016449 0.0146 FIRE: 16 02:17:25 -1211.016242 0.0123 FIRE: 17 02:17:25 -1211.016052 0.0095 FIRE: 18 02:17:25 -1211.015574 0.0066 FIRE: 19 02:17:25 -1211.015350 0.0046 FIRE: 20 02:17:25 -1211.015257 0.0076 FIRE: 21 02:17:25 -1211.015258 0.0075 FIRE: 22 02:17:25 -1211.015260 0.0072 FIRE: 23 02:17:25 -1211.015264 0.0069 FIRE: 24 02:17:25 -1211.015268 0.0064 FIRE: 25 02:17:25 -1211.015273 0.0058 FIRE: 26 02:17:25 -1211.015279 0.0052 FIRE: 27 02:17:25 -1211.015284 0.0045 FIRE: 28 02:17:25 -1211.015290 0.0037 FIRE: 29 02:17:25 -1211.015297 0.0029 FIRE: 30 02:17:25 -1211.015302 0.0021 FIRE: 31 02:17:25 -1211.015133 0.0018 FIRE: 32 02:17:25 -1211.014789 0.0020 FIRE: 33 02:17:25 -1211.014669 0.0025 FIRE: 34 02:17:25 -1211.014623 0.0029 FIRE: 35 02:17:25 -1211.014927 0.0030 FIRE: 36 02:17:25 -1211.014932 0.0030 FIRE: 37 02:17:25 -1211.014390 0.0026 FIRE: 38 02:17:25 -1211.014170 0.0017 FIRE: 39 02:17:25 -1211.014022 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.240668 Iterations: 581 Function evaluations: 1095 Current VFE: -0.240668116651 Energy of Supercell: -1215.63695755 Unrelaxed Cell Volume: 4510.14107642 Current Relaxed Cell Volume: 4450.61981337 Current Relaxation Volume: 59.5212630552 Current Cell: [[ 1.46735241e+01 0.00000000e+00 0.00000000e+00] [-7.33695006e+00 1.27075185e+01 0.00000000e+00] [-8.36527863e-05 2.09369481e-04 2.38685104e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 02:17:48 -1211.015078 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -0.240691406073 Energy of Supercell: -1215.63695755 Unrelaxed Cell Volume: 4510.14107642 Current Relaxed Cell Volume: 4450.56741793 Current Relaxation Volume: 59.5736584953 Current Cell: [[ 1.46735619e+01 0.00000000e+00 0.00000000e+00] [-7.33696109e+00 1.27075394e+01 0.00000000e+00] [-1.06702290e-04 2.41271974e-04 2.38681287e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 02:18:12 -1211.015101 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.240692 Iterations: 350 Function evaluations: 666 Step Time Energy fmax FIRE: 0 02:18:28 -1211.015102 0.0010 FIRE: 1 02:18:28 -1211.015102 0.0009 FIRE: 2 02:18:28 -1211.015103 0.0007 FIRE: 3 02:18:28 -1211.015103 0.0005 FIRE: 4 02:18:28 -1211.015104 0.0004 FIRE: 5 02:18:28 -1211.015104 0.0004 FIRE: 6 02:18:28 -1211.015079 0.0005 FIRE: 7 02:18:28 -1211.015079 0.0005 FIRE: 8 02:18:28 -1211.015054 0.0005 FIRE: 9 02:18:28 -1211.015054 0.0005 FIRE: 10 02:18:28 -1211.015055 0.0004 FIRE: 11 02:18:28 -1211.015055 0.0003 FIRE: 12 02:18:28 -1211.015055 0.0003 FIRE: 13 02:18:28 -1211.015055 0.0002 FIRE: 14 02:18:28 -1211.015055 0.0001 FIRE: 15 02:18:28 -1211.015055 0.0001 FIRE: 16 02:18:28 -1211.015055 0.0001 FIRE: 17 02:18:28 -1211.015055 0.0002 FIRE: 18 02:18:28 -1211.015055 0.0003 FIRE: 19 02:18:28 -1211.015055 0.0003 Optimization terminated successfully. Current function value: -0.240816 Iterations: 330 Function evaluations: 687 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -0.240816475939 Vacancy Formation Energy (unrelaxed): 1.70826914979 Unrelaxed Cell Volume: 4510.14107642 Relaxed Cell Volume: 4450.56741793 Relaxation Volume: 59.5736584953 Relaxed Cell Vector: [14.673837922443052, -7.337237700359388, 12.707897718042606, -0.00010760763844091357, 0.00024287094131475955, 23.86723558262026] Unrelaxed Cell Vector: [14.56106446405, -7.280532232025, 12.610251732010141, 0.0, 0.0, 24.562538357449995] Relaxed Cell: [[ 1.46738379e+01 0.00000000e+00 0.00000000e+00] [-7.33723770e+00 1.27078977e+01 0.00000000e+00] [-1.07607638e-04 2.42870941e-04 2.38672356e+01]] Unrelaxed Cell: [[14.56106446 0. 0. ] [-7.28053223 12.61025173 0. ] [ 0. 0. 24.56253836]] Supercell Size: 6 Unrelaxed Cell: [[17.47327736 0. 0. ] [-8.73663868 15.13230208 0. ] [ 0. 0. 29.47504603]] Unrelaxed Cell Vector: [17.47327735686, -8.73663867843, 15.132302078412168, 0.0, 0.0, 29.475046028939996] Unrelaxed Cell Energy: -2100.62066265 Energy of Unrelaxed Cell With Vacancy: -2100.62066265 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:18:44 -2094.049846 0.2578 FIRE: 1 02:18:44 -2094.055155 0.2422 FIRE: 2 02:18:44 -2094.064471 0.2118 FIRE: 3 02:18:44 -2094.075578 0.1695 FIRE: 4 02:18:44 -2094.085715 0.1186 FIRE: 5 02:18:44 -2094.093227 0.0640 FIRE: 6 02:18:44 -2094.097238 0.0540 FIRE: 7 02:18:44 -2094.098569 0.0493 FIRE: 8 02:18:44 -2094.098734 0.0484 FIRE: 9 02:18:44 -2094.099051 0.0465 FIRE: 10 02:18:44 -2094.099494 0.0441 FIRE: 11 02:18:45 -2094.100028 0.0409 FIRE: 12 02:18:45 -2094.100610 0.0372 FIRE: 13 02:18:45 -2094.101197 0.0328 FIRE: 14 02:18:45 -2094.101747 0.0280 FIRE: 15 02:18:45 -2094.102268 0.0222 FIRE: 16 02:18:45 -2094.102700 0.0156 FIRE: 17 02:18:45 -2094.102990 0.0147 FIRE: 18 02:18:45 -2094.103121 0.0226 FIRE: 19 02:18:45 -2094.103143 0.0282 FIRE: 20 02:18:45 -2094.103158 0.0278 FIRE: 21 02:18:45 -2094.103187 0.0271 FIRE: 22 02:18:45 -2094.103229 0.0261 FIRE: 23 02:18:45 -2094.103281 0.0248 FIRE: 24 02:18:45 -2094.103341 0.0231 FIRE: 25 02:18:45 -2094.103405 0.0212 FIRE: 26 02:18:45 -2094.103470 0.0191 FIRE: 27 02:18:45 -2094.103539 0.0165 FIRE: 28 02:18:45 -2094.103607 0.0134 FIRE: 29 02:18:45 -2094.103669 0.0098 FIRE: 30 02:18:45 -2094.103717 0.0060 FIRE: 31 02:18:45 -2094.103748 0.0056 FIRE: 32 02:18:45 -2094.103765 0.0065 FIRE: 33 02:18:45 -2094.103777 0.0072 FIRE: 34 02:18:45 -2094.103795 0.0083 FIRE: 35 02:18:45 -2094.103826 0.0092 FIRE: 36 02:18:45 -2094.103868 0.0088 FIRE: 37 02:18:45 -2094.103909 0.0070 FIRE: 38 02:18:45 -2094.103928 0.0041 FIRE: 39 02:18:45 -2094.103930 0.0041 FIRE: 40 02:18:45 -2094.103933 0.0039 FIRE: 41 02:18:45 -2094.103938 0.0036 FIRE: 42 02:18:45 -2094.103943 0.0033 FIRE: 43 02:18:45 -2094.103949 0.0030 FIRE: 44 02:18:45 -2094.103954 0.0026 FIRE: 45 02:18:45 -2094.103959 0.0022 FIRE: 46 02:18:46 -2094.103964 0.0017 FIRE: 47 02:18:46 -2094.103968 0.0013 FIRE: 48 02:18:46 -2094.103972 0.0013 FIRE: 49 02:18:46 -2094.103975 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.595434 Iterations: 380 Function evaluations: 717 Current VFE: -1.59543440451 Energy of Supercell: -2100.62066265 Unrelaxed Cell Volume: 7793.52378006 Current Relaxed Cell Volume: 7701.24887774 Current Relaxation Volume: 92.274902321 Current Cell: [[ 1.76386060e+01 0.00000000e+00 0.00000000e+00] [-8.80024979e+00 1.52452306e+01 0.00000000e+00] [ 1.57370614e-04 -1.02334782e-05 2.86393332e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 02:19:10 -2097.353549 0.0827 FIRE: 1 02:19:10 -2097.354075 0.0772 FIRE: 2 02:19:10 -2097.354968 0.0668 FIRE: 3 02:19:10 -2097.356303 0.0529 FIRE: 4 02:19:10 -2097.357537 0.0384 FIRE: 5 02:19:10 -2097.358404 0.0276 FIRE: 6 02:19:10 -2097.358899 0.0251 FIRE: 7 02:19:10 -2097.358741 0.0288 FIRE: 8 02:19:10 -2097.357940 0.0300 FIRE: 9 02:19:10 -2097.356859 0.0260 FIRE: 10 02:19:10 -2097.356856 0.0252 FIRE: 11 02:19:11 -2097.356874 0.0238 FIRE: 12 02:19:11 -2097.356883 0.0217 FIRE: 13 02:19:11 -2097.356952 0.0190 FIRE: 14 02:19:11 -2097.356977 0.0166 FIRE: 15 02:19:11 -2097.356925 0.0146 FIRE: 16 02:19:11 -2097.356916 0.0123 FIRE: 17 02:19:11 -2097.356951 0.0096 FIRE: 18 02:19:11 -2097.356947 0.0064 FIRE: 19 02:19:11 -2097.356952 0.0057 FIRE: 20 02:19:11 -2097.356991 0.0083 FIRE: 21 02:19:11 -2097.357021 0.0097 FIRE: 22 02:19:11 -2097.357023 0.0095 FIRE: 23 02:19:11 -2097.357028 0.0092 FIRE: 24 02:19:11 -2097.357034 0.0087 FIRE: 25 02:19:11 -2097.357016 0.0081 FIRE: 26 02:19:11 -2097.357000 0.0074 FIRE: 27 02:19:11 -2097.356959 0.0066 FIRE: 28 02:19:11 -2097.356968 0.0057 FIRE: 29 02:19:11 -2097.356978 0.0046 FIRE: 30 02:19:11 -2097.356987 0.0035 FIRE: 31 02:19:11 -2097.356970 0.0026 FIRE: 32 02:19:11 -2097.356927 0.0021 FIRE: 33 02:19:11 -2097.356858 0.0025 FIRE: 34 02:19:11 -2097.356887 0.0032 FIRE: 35 02:19:11 -2097.356892 0.0038 FIRE: 36 02:19:11 -2097.356948 0.0041 FIRE: 37 02:19:11 -2097.356955 0.0039 FIRE: 38 02:19:11 -2097.357014 0.0031 FIRE: 39 02:19:11 -2097.357020 0.0017 FIRE: 40 02:19:11 -2097.357097 0.0012 FIRE: 41 02:19:11 -2097.357098 0.0011 FIRE: 42 02:19:11 -2097.357098 0.0010 FIRE: 43 02:19:11 -2097.357099 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.603171 Iterations: 427 Function evaluations: 839 Current VFE: -1.60317103522 Energy of Supercell: -2100.62066265 Unrelaxed Cell Volume: 7793.52378006 Current Relaxed Cell Volume: 7708.45642592 Current Relaxation Volume: 85.0673541403 Current Cell: [[ 1.76501979e+01 0.00000000e+00 0.00000000e+00] [-8.81773783e+00 1.52531240e+01 0.00000000e+00] [ 1.62050568e-04 -1.08006775e-05 2.86324850e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 02:19:38 -2097.361286 0.0049 FIRE: 1 02:19:38 -2097.361297 0.0047 FIRE: 2 02:19:38 -2097.361319 0.0042 FIRE: 3 02:19:38 -2097.361299 0.0036 FIRE: 4 02:19:38 -2097.361333 0.0028 FIRE: 5 02:19:38 -2097.361419 0.0021 FIRE: 6 02:19:38 -2097.361452 0.0016 FIRE: 7 02:19:38 -2097.361430 0.0016 FIRE: 8 02:19:38 -2097.361401 0.0015 FIRE: 9 02:19:38 -2097.361286 0.0011 FIRE: 10 02:19:38 -2097.361306 0.0008 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.603587 Iterations: 556 Function evaluations: 1012 Current VFE: -1.60358709571 Energy of Supercell: -2100.62066265 Unrelaxed Cell Volume: 7793.52378006 Current Relaxed Cell Volume: 7709.93403773 Current Relaxation Volume: 83.5897423287 Current Cell: [[ 1.76525958e+01 0.00000000e+00 0.00000000e+00] [-8.82396713e+00 1.52545846e+01 0.00000000e+00] [ 1.73364960e-04 -1.02661861e-05 2.86313417e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 02:20:08 -2097.361702 0.0017 FIRE: 1 02:20:08 -2097.361678 0.0016 FIRE: 2 02:20:08 -2097.361679 0.0014 FIRE: 3 02:20:08 -2097.361656 0.0012 FIRE: 4 02:20:08 -2097.361658 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.603579 Iterations: 313 Function evaluations: 633 Current VFE: -1.60357910508 Energy of Supercell: -2100.62066265 Unrelaxed Cell Volume: 7793.52378006 Current Relaxed Cell Volume: 7710.0332189 Current Relaxation Volume: 83.4905611574 Current Cell: [[ 1.76529377e+01 0.00000000e+00 0.00000000e+00] [-8.82435161e+00 1.52546084e+01 0.00000000e+00] [ 1.75505061e-04 -1.03293119e-05 2.86311108e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 02:20:27 -2097.361694 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.603593 Iterations: 320 Function evaluations: 656 Current VFE: -1.60359326563 Energy of Supercell: -2100.62066265 Unrelaxed Cell Volume: 7793.52378006 Current Relaxed Cell Volume: 7710.02813584 Current Relaxation Volume: 83.4956442153 Current Cell: [[ 1.76529578e+01 0.00000000e+00 0.00000000e+00] [-8.82448626e+00 1.52545748e+01 0.00000000e+00] [ 1.75949960e-04 -1.03194683e-05 2.86311223e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 02:20:41 -2097.361708 0.0010 FIRE: 1 02:20:41 -2097.361709 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.603599 Iterations: 469 Function evaluations: 873 Current VFE: -1.60359913203 Energy of Supercell: -2100.62066265 Unrelaxed Cell Volume: 7793.52378006 Current Relaxed Cell Volume: 7710.03727039 Current Relaxation Volume: 83.4865096647 Current Cell: [[ 1.76531389e+01 0.00000000e+00 0.00000000e+00] [-8.82458623e+00 1.52546098e+01 0.00000000e+00] [-2.99887443e-05 -1.77222641e-05 2.86307969e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 02:21:00 -2097.361714 0.0010 FIRE: 1 02:21:00 -2097.361714 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.603602 Iterations: 242 Function evaluations: 482 Current VFE: -1.60360189561 Energy of Supercell: -2100.62066265 Unrelaxed Cell Volume: 7793.52378006 Current Relaxed Cell Volume: 7710.05060055 Current Relaxation Volume: 83.4731795022 Current Cell: [[ 1.76531756e+01 0.00000000e+00 0.00000000e+00] [-8.82462095e+00 1.52546162e+01 0.00000000e+00] [-2.99896823e-05 -1.78148031e-05 2.86307749e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax FIRE: 0 02:21:09 -2097.361717 0.0010 FIRE: 1 02:21:09 -2097.361717 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.603605 Iterations: 229 Function evaluations: 461 Current VFE: -1.60360489183 Energy of Supercell: -2100.62066265 Unrelaxed Cell Volume: 7793.52378006 Current Relaxed Cell Volume: 7710.04856548 Current Relaxation Volume: 83.4752145738 Current Cell: [[ 1.76531533e+01 0.00000000e+00 0.00000000e+00] [-8.82462687e+00 1.52546222e+01 0.00000000e+00] [-3.00335463e-05 -1.78521184e-05 2.86307923e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax FIRE: 0 02:21:19 -2097.361720 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.603606 Iterations: 507 Function evaluations: 976 Step Time Energy fmax FIRE: 0 02:21:38 -2097.361721 0.0010 FIRE: 1 02:21:38 -2097.361721 0.0009 FIRE: 2 02:21:38 -2097.361722 0.0009 FIRE: 3 02:21:38 -2097.361723 0.0008 FIRE: 4 02:21:38 -2097.361724 0.0008 FIRE: 5 02:21:38 -2097.361701 0.0007 FIRE: 6 02:21:38 -2097.361702 0.0006 FIRE: 7 02:21:38 -2097.361679 0.0005 FIRE: 8 02:21:38 -2097.361680 0.0004 FIRE: 9 02:21:38 -2097.361680 0.0003 FIRE: 10 02:21:38 -2097.361655 0.0003 FIRE: 11 02:21:38 -2097.361655 0.0002 FIRE: 12 02:21:38 -2097.361655 0.0002 FIRE: 13 02:21:38 -2097.361655 0.0002 FIRE: 14 02:21:38 -2097.361655 0.0002 FIRE: 15 02:21:38 -2097.361655 0.0002 FIRE: 16 02:21:38 -2097.361655 0.0002 FIRE: 17 02:21:38 -2097.361630 0.0002 FIRE: 18 02:21:38 -2097.361630 0.0002 FIRE: 19 02:21:38 -2097.361630 0.0002 Optimization terminated successfully. Current function value: -1.603689 Iterations: 423 Function evaluations: 828 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -1.60368901207 Vacancy Formation Energy (unrelaxed): 1.70826914982 Unrelaxed Cell Volume: 7793.52378006 Relaxed Cell Volume: 7710.04856548 Relaxation Volume: 83.4752145738 Relaxed Cell Vector: [17.652843042039287, -8.826435078444618, 15.254644342569506, -2.9599105979945454e-05, -1.858159232767388e-05, 28.63125345142943] Unrelaxed Cell Vector: [17.47327735686, -8.73663867843, 15.132302078412168, 0.0, 0.0, 29.475046028939996] Relaxed Cell: [[ 1.76528430e+01 0.00000000e+00 0.00000000e+00] [-8.82643508e+00 1.52546443e+01 0.00000000e+00] [-2.95991060e-05 -1.85815923e-05 2.86312535e+01]] Unrelaxed Cell: [[17.47327736 0. 0. ] [-8.73663868 15.13230208 0. ] [ 0. 0. 29.47504603]] Supercell Size: 7 Unrelaxed Cell: [[ 20.38549025 0. 0. ] [-10.19274512 17.65435242 0. ] [ 0. 0. 34.3875537 ]] Unrelaxed Cell Vector: [20.38549024967, -10.192745124835, 17.654352424814196, 0.0, 0.0, 34.38755370043] Unrelaxed Cell Energy: -3335.70781153 Energy of Unrelaxed Cell With Vacancy: -3335.70781153 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:21:51 -3329.136995 0.2578 FIRE: 1 02:21:51 -3329.142303 0.2422 FIRE: 2 02:21:51 -3329.151620 0.2118 FIRE: 3 02:21:51 -3329.162727 0.1695 FIRE: 4 02:21:52 -3329.172865 0.1186 FIRE: 5 02:21:52 -3329.180380 0.0640 FIRE: 6 02:21:52 -3329.184403 0.0544 FIRE: 7 02:21:52 -3329.185767 0.0501 FIRE: 8 02:21:52 -3329.185936 0.0492 FIRE: 9 02:21:52 -3329.186260 0.0474 FIRE: 10 02:21:52 -3329.186716 0.0448 FIRE: 11 02:21:52 -3329.187266 0.0414 FIRE: 12 02:21:52 -3329.187871 0.0374 FIRE: 13 02:21:52 -3329.188487 0.0331 FIRE: 14 02:21:52 -3329.189073 0.0283 FIRE: 15 02:21:52 -3329.189643 0.0227 FIRE: 16 02:21:52 -3329.190142 0.0162 FIRE: 17 02:21:52 -3329.190522 0.0148 FIRE: 18 02:21:52 -3329.190767 0.0229 FIRE: 19 02:21:52 -3329.190917 0.0289 FIRE: 20 02:21:52 -3329.191043 0.0316 FIRE: 21 02:21:52 -3329.191206 0.0303 FIRE: 22 02:21:52 -3329.191409 0.0244 FIRE: 23 02:21:52 -3329.191577 0.0142 FIRE: 24 02:21:52 -3329.191590 0.0104 FIRE: 25 02:21:52 -3329.191607 0.0102 FIRE: 26 02:21:52 -3329.191639 0.0096 FIRE: 27 02:21:52 -3329.191683 0.0088 FIRE: 28 02:21:52 -3329.191735 0.0077 FIRE: 29 02:21:52 -3329.191789 0.0065 FIRE: 30 02:21:52 -3329.191841 0.0051 FIRE: 31 02:21:52 -3329.191887 0.0042 FIRE: 32 02:21:52 -3329.191930 0.0040 FIRE: 33 02:21:52 -3329.191965 0.0044 FIRE: 34 02:21:52 -3329.191991 0.0042 FIRE: 35 02:21:52 -3329.192009 0.0034 FIRE: 36 02:21:52 -3329.192018 0.0034 FIRE: 37 02:21:52 -3329.192021 0.0032 FIRE: 38 02:21:52 -3329.192022 0.0031 FIRE: 39 02:21:52 -3329.192025 0.0029 FIRE: 40 02:21:52 -3329.192029 0.0027 FIRE: 41 02:21:52 -3329.192034 0.0024 FIRE: 42 02:21:52 -3329.192039 0.0021 FIRE: 43 02:21:52 -3329.192045 0.0018 FIRE: 44 02:21:52 -3329.192050 0.0015 FIRE: 45 02:21:52 -3329.192055 0.0011 FIRE: 46 02:21:52 -3329.192059 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.499919 Iterations: 580 Function evaluations: 1112 Current VFE: -3.49991865475 Energy of Supercell: -3335.70781153 Unrelaxed Cell Volume: 12375.8271137 Current Relaxed Cell Volume: 12229.8057426 Current Relaxation Volume: 146.021371135 Current Cell: [[ 2.05758024e+01 0.00000000e+00 0.00000000e+00] [-1.03077257e+01 1.77868397e+01 0.00000000e+00] [-5.34454731e-05 1.63405501e-04 3.34167330e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 02:22:19 -3334.345182 0.0816 FIRE: 1 02:22:19 -3334.345862 0.0761 FIRE: 2 02:22:19 -3334.347036 0.0657 FIRE: 3 02:22:19 -3334.348474 0.0520 FIRE: 4 02:22:19 -3334.349505 0.0377 FIRE: 5 02:22:19 -3334.350381 0.0273 FIRE: 6 02:22:19 -3334.350413 0.0251 FIRE: 7 02:22:19 -3334.347739 0.0288 FIRE: 8 02:22:19 -3334.345581 0.0295 FIRE: 9 02:22:19 -3334.344757 0.0250 FIRE: 10 02:22:19 -3334.344097 0.0242 FIRE: 11 02:22:19 -3334.344124 0.0235 FIRE: 12 02:22:19 -3334.344199 0.0221 FIRE: 13 02:22:20 -3334.344293 0.0201 FIRE: 14 02:22:20 -3334.344425 0.0176 FIRE: 15 02:22:20 -3334.344537 0.0146 FIRE: 16 02:22:20 -3334.344647 0.0113 FIRE: 17 02:22:20 -3334.344749 0.0083 FIRE: 18 02:22:20 -3334.344793 0.0057 FIRE: 19 02:22:20 -3334.344848 0.0040 FIRE: 20 02:22:20 -3334.344983 0.0030 FIRE: 21 02:22:20 -3334.345169 0.0053 FIRE: 22 02:22:20 -3334.345170 0.0051 FIRE: 23 02:22:20 -3334.345172 0.0049 FIRE: 24 02:22:20 -3334.345201 0.0046 FIRE: 25 02:22:20 -3334.345255 0.0042 FIRE: 26 02:22:20 -3334.345285 0.0038 FIRE: 27 02:22:20 -3334.345291 0.0035 FIRE: 28 02:22:20 -3334.345322 0.0032 FIRE: 29 02:22:20 -3334.345328 0.0028 FIRE: 30 02:22:20 -3334.345359 0.0023 FIRE: 31 02:22:20 -3334.345415 0.0017 FIRE: 32 02:22:20 -3334.345446 0.0013 FIRE: 33 02:22:20 -3334.345501 0.0021 FIRE: 34 02:22:20 -3334.345531 0.0028 FIRE: 35 02:22:20 -3334.345536 0.0032 FIRE: 36 02:22:20 -3334.345541 0.0032 FIRE: 37 02:22:20 -3334.345548 0.0028 FIRE: 38 02:22:20 -3334.345505 0.0021 FIRE: 39 02:22:20 -3334.345562 0.0011 FIRE: 40 02:22:20 -3334.345616 0.0007 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.512894 Iterations: 645 Function evaluations: 1189 Current VFE: -3.51289437168 Energy of Supercell: -3335.70781153 Unrelaxed Cell Volume: 12375.8271137 Current Relaxed Cell Volume: 12235.4571988 Current Relaxation Volume: 140.369914863 Current Cell: [[ 2.05805778e+01 0.00000000e+00 0.00000000e+00] [-1.03269055e+01 1.77936846e+01 0.00000000e+00] [-5.27942545e-05 1.79532359e-04 3.34115598e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 02:22:45 -3334.358158 0.0047 FIRE: 1 02:22:45 -3334.358237 0.0045 FIRE: 2 02:22:45 -3334.358341 0.0041 FIRE: 3 02:22:45 -3334.358465 0.0036 FIRE: 4 02:22:46 -3334.358801 0.0029 FIRE: 5 02:22:46 -3334.359092 0.0023 FIRE: 6 02:22:46 -3334.359429 0.0017 FIRE: 7 02:22:46 -3334.359727 0.0015 FIRE: 8 02:22:46 -3334.360060 0.0014 FIRE: 9 02:22:46 -3334.360262 0.0011 FIRE: 10 02:22:46 -3334.360698 0.0007 Relaxation Completed. Steps: 10 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -3.51696552674 Energy of Supercell: -3335.70781153 Unrelaxed Cell Volume: 12375.8271137 Current Relaxed Cell Volume: 12237.6254369 Current Relaxation Volume: 138.20167684 Current Cell: [[ 2.05847668e+01 0.00000000e+00 0.00000000e+00] [-1.03240644e+01 1.77949839e+01 0.00000000e+00] [-5.38691461e-05 1.72320244e-04 3.34082407e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 02:23:11 -3334.362229 0.0015 FIRE: 1 02:23:11 -3334.362136 0.0014 FIRE: 2 02:23:11 -3334.362048 0.0013 FIRE: 3 02:23:11 -3334.361915 0.0011 FIRE: 4 02:23:11 -3334.361685 0.0010 FIRE: 5 02:23:11 -3334.361356 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.516439 Iterations: 382 Function evaluations: 753 Current VFE: -3.51643859476 Energy of Supercell: -3335.70781153 Unrelaxed Cell Volume: 12375.8271137 Current Relaxed Cell Volume: 12236.6918995 Current Relaxation Volume: 139.135214229 Current Cell: [[ 2.05848401e+01 0.00000000e+00 0.00000000e+00] [-1.03245997e+01 1.77938838e+01 0.00000000e+00] [-5.43122680e-05 1.74672658e-04 3.34076385e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 02:23:27 -3334.361702 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -3.51647245913 Energy of Supercell: -3335.70781153 Unrelaxed Cell Volume: 12375.8271137 Current Relaxed Cell Volume: 12237.2449533 Current Relaxation Volume: 138.582160402 Current Cell: [[ 2.05845213e+01 0.00000000e+00 0.00000000e+00] [-1.03242704e+01 1.77936763e+01 0.00000000e+00] [-5.98613061e-05 4.44900362e-04 3.34100555e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 02:23:53 -3334.361736 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -3.52133638604 Energy of Supercell: -3335.70781153 Unrelaxed Cell Volume: 12375.8271137 Current Relaxed Cell Volume: 12229.4884191 Current Relaxation Volume: 146.338694587 Current Cell: [[ 2.05652674e+01 0.00000000e+00 0.00000000e+00] [-1.03138352e+01 1.77964151e+01 0.00000000e+00] [-6.58259281e-05 3.62104854e-04 3.34149951e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 02:24:18 -3334.366600 0.0051 FIRE: 1 02:24:18 -3334.366426 0.0049 FIRE: 2 02:24:18 -3334.365951 0.0044 FIRE: 3 02:24:18 -3334.364447 0.0037 FIRE: 4 02:24:18 -3334.362707 0.0030 FIRE: 5 02:24:18 -3334.360750 0.0022 FIRE: 6 02:24:18 -3334.359092 0.0017 FIRE: 7 02:24:18 -3334.358147 0.0016 FIRE: 8 02:24:18 -3334.357815 0.0014 FIRE: 9 02:24:18 -3334.357082 0.0011 FIRE: 10 02:24:18 -3334.356482 0.0008 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.513999 Iterations: 285 Function evaluations: 585 Current VFE: -3.51399878014 Energy of Supercell: -3335.70781153 Unrelaxed Cell Volume: 12375.8271137 Current Relaxed Cell Volume: 12236.3304331 Current Relaxation Volume: 139.496680618 Current Cell: [[ 2.05699582e+01 0.00000000e+00 0.00000000e+00] [-1.03312785e+01 1.78043725e+01 0.00000000e+00] [-6.61157027e-05 3.70224571e-04 3.34111263e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax FIRE: 0 02:24:31 -3334.359262 0.0047 FIRE: 1 02:24:31 -3334.359283 0.0045 FIRE: 2 02:24:31 -3334.359347 0.0041 FIRE: 3 02:24:31 -3334.359450 0.0035 FIRE: 4 02:24:31 -3334.359413 0.0028 FIRE: 5 02:24:31 -3334.359603 0.0021 FIRE: 6 02:24:31 -3334.359541 0.0016 FIRE: 7 02:24:31 -3334.359595 0.0015 FIRE: 8 02:24:31 -3334.359090 0.0013 FIRE: 9 02:24:31 -3334.358339 0.0011 FIRE: 10 02:24:31 -3334.356962 0.0007 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.515674 Iterations: 384 Function evaluations: 749 Current VFE: -3.5156736479 Energy of Supercell: -3335.70781153 Unrelaxed Cell Volume: 12375.8271137 Current Relaxed Cell Volume: 12237.1805241 Current Relaxation Volume: 138.64658963 Current Cell: [[ 2.05754290e+01 0.00000000e+00 0.00000000e+00] [-1.03341451e+01 1.78022835e+01 0.00000000e+00] [-6.51707409e-05 3.85011224e-04 3.34084830e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax FIRE: 0 02:24:47 -3334.360937 0.0013 FIRE: 1 02:24:47 -3334.360843 0.0012 FIRE: 2 02:24:47 -3334.360753 0.0011 FIRE: 3 02:24:47 -3334.360716 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.515880 Iterations: 386 Function evaluations: 732 Current VFE: -3.5158795245 Energy of Supercell: -3335.70781153 Unrelaxed Cell Volume: 12375.8271137 Current Relaxed Cell Volume: 12237.4737115 Current Relaxation Volume: 138.353402187 Current Cell: [[ 2.05751020e+01 0.00000000e+00 0.00000000e+00] [-1.03340477e+01 1.78026505e+01 0.00000000e+00] [-6.61882346e-05 3.81862356e-04 3.34091256e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax FIRE: 0 02:25:02 -3334.361143 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.515880 Iterations: 124 Function evaluations: 350 Step Time Energy fmax FIRE: 0 02:25:10 -3334.361143 0.0009 FIRE: 1 02:25:10 -3334.361071 0.0009 FIRE: 2 02:25:10 -3334.361052 0.0008 FIRE: 3 02:25:10 -3334.360961 0.0007 FIRE: 4 02:25:10 -3334.360945 0.0007 FIRE: 5 02:25:10 -3334.360980 0.0007 FIRE: 6 02:25:10 -3334.361189 0.0006 FIRE: 7 02:25:10 -3334.361321 0.0006 FIRE: 8 02:25:10 -3334.361353 0.0004 FIRE: 9 02:25:10 -3334.361381 0.0004 FIRE: 10 02:25:10 -3334.361181 0.0003 FIRE: 11 02:25:10 -3334.361181 0.0003 FIRE: 12 02:25:10 -3334.361181 0.0003 FIRE: 13 02:25:10 -3334.361181 0.0003 FIRE: 14 02:25:10 -3334.361181 0.0002 FIRE: 15 02:25:10 -3334.361181 0.0002 FIRE: 16 02:25:10 -3334.361181 0.0002 FIRE: 17 02:25:10 -3334.361182 0.0001 FIRE: 18 02:25:10 -3334.361182 0.0001 FIRE: 19 02:25:10 -3334.361182 0.0001 Optimization terminated successfully. Current function value: -3.516673 Iterations: 553 Function evaluations: 1074 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -3.51667321299 Vacancy Formation Energy (unrelaxed): 1.7082691498 Unrelaxed Cell Volume: 12375.8271137 Relaxed Cell Volume: 12237.4737115 Relaxation Volume: 138.353402187 Relaxed Cell Vector: [20.574143600693553, -10.333189629124016, 17.80457043692858, -6.747222094081796e-05, 0.0003764655686866142, 33.40980277123965] Unrelaxed Cell Vector: [20.38549024967, -10.192745124835, 17.654352424814196, 0.0, 0.0, 34.38755370043] Relaxed Cell: [[ 2.05741436e+01 0.00000000e+00 0.00000000e+00] [-1.03331896e+01 1.78045704e+01 0.00000000e+00] [-6.74722209e-05 3.76465569e-04 3.34098028e+01]] Unrelaxed Cell: [[ 20.38549025 0. 0. ] [-10.19274512 17.65435242 0. ] [ 0. 0. 34.3875537 ]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.7082691497946598, 1.7082691498158056, 1.708269149800799] Formation Energy By Size: [-0.24081647593925481, -1.6036890120685712, -3.5166732129937373] Relaxation Volume By Size: [59.573658495310156, 83.47521457381572, 138.35340218650526] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.70826915 1.70826915] Fitting Results: (array([ 1.70826915e+00, -6.27408946e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-0.24081648 -1.60368901] Fitting Results: (array([ -3.47576667, 404.36877446]), 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: [59.5736585 83.47521457] Fitting Results: (array([ 116.30702237, -7091.67048483]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.70826915 1.70826915] Fitting Results: (array([1.70826915e+00, 8.75441875e-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: [-1.60368901 -3.51667321] Fitting Results: (array([ -6.77025264, 1115.97774392]), 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: [ 83.47521457 138.35340219] Fitting Results: (array([ 231.6895323 , -32014.29262873]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.70826915 1.70826915 1.70826915] Fitting Results: (array([ 1.70826915e+00, -1.91184428e-09]), array([1.87762649e-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: [-0.24081648 -1.60368901 -3.51667321] Fitting Results: (array([ -4.95267673, 610.92323513]), array([0.42097816]), 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: [ 59.5736585 83.47521457 138.35340219] Fitting Results: (array([ 168.0327214 , -14325.81029527]), array([516.37381175]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.70826915 1.70826915 1.70826915] Fitting Results: (array([ 1.70826915e+00, 8.93565506e-08, -3.89078433e-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: [-0.24081648 -1.60368901 -3.51667321] Fitting Results: (array([-1.02241492e+01, 4.93253347e+03, -1.84230844e+04]), 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: [ 59.5736585 83.47521457 138.35340219] Fitting Results: (array([ 3.52655067e+02, -1.65681208e+05, 6.45230162e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.70826915 1.70826915 1.70826915] Fitting Results: (array([ 1.70826915e+00, 4.55229290e-08, -9.12099605e-07]), 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: [-0.24081648 -1.60368901 -3.51667321] Fitting Results: (array([-9.27641095e+00, 2.85698664e+03, -4.31884333e+04]), 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: [ 59.5736585 83.47521457 138.35340219] Fitting Results: (array([ 3.19462508e+02, -9.29895033e+04, 1.51258493e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.70826915 1.70826915 1.70826915] Fitting Results: (array([ 1.70826915e+00, 3.10556161e-08, -2.95572395e-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: [-0.24081648 -1.60368901 -3.51667321] Fitting Results: (array([-8.65929276e+00, 2.17195117e+03, -1.39955204e+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: [ 59.5736585 83.47521457 138.35340219] Fitting Results: (array([ 2.97849228e+02, -6.89975627e+04, 4.90163956e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [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([1.7082691498448523, 1.7082691497752758]) list([1.7082691498136615]) list([1.7082691497023326]) list([1.7082691497223474]) list([1.7082691497353815])] Formation Energy Fits By Size: [list([-3.4757666715868623, -6.7702526413388995]) list([-4.95267673213175]) list([-10.224149222530551]) list([-9.276410945660537]) list([-8.659292761609557])] Relaxation Volume Fits By Size: [list([116.30702237396072, 231.6895322994261]) list([168.03272140089152]) list([352.655066898704]) list([319.46250753080716]) list([297.84922835760534])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.7082691497752758 "source-unit" "eV" "source-std-uncert-value" 0.0007936884931041311 } "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" 2.91221289281 "source-unit" "angstrom" } "host-b" { "source-value" 2.9122128928099995 "source-unit" "angstrom" } "host-c" { "source-value" 4.912507671489999 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.86254783020791 "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" 2.91221289281 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9122128928099995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.912507671489999 "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" [ "Ti" ] } } { "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" -6.7702526413388995 "source-unit" "eV" "source-std-uncert-value" 3.4538966723845115 } "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" 2.91221289281 "source-unit" "angstrom" } "host-b" { "source-value" 2.9122128928099995 "source-unit" "angstrom" } "host-c" { "source-value" 4.912507671489999 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.86254783020791 "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" 2.91221289281 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9122128928099995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.912507671489999 "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" [ "Ti" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 231.6895322994261 "source-unit" "angstrom^3" "source-std-uncert-value" 120.9696491823136 } "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" 2.91221289281 "source-unit" "angstrom" } "host-b" { "source-value" 2.9122128928099995 "source-unit" "angstrom" } "host-c" { "source-value" 4.912507671489999 "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" [ "Ti" ] } } ]