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: Al fcc Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000 [4.049998886883259] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.19999555 0. 0. ] [ 0. 16.19999555 0. ] [ 0. 0. 16.19999555]] Unrelaxed Cell Vector: [16.199995547533035, 0.0, 16.199995547533035, 0.0, 0.0, 16.199995547533035] Unrelaxed Cell Energy: -860.1574290903538 Energy of Unrelaxed Cell With Vacancy: -860.1574290903538 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:21 -855.739419* 0.7937 FIRE: 1 16:50:21 -855.817561* 0.6966 FIRE: 2 16:50:21 -855.932722* 0.5186 FIRE: 3 16:50:21 -856.029710* 0.2870 FIRE: 4 16:50:21 -856.073375* 0.1518 FIRE: 5 16:50:21 -856.068723* 0.1855 FIRE: 6 16:50:21 -856.072251* 0.1787 FIRE: 7 16:50:21 -856.078731* 0.1655 FIRE: 8 16:50:22 -856.087111* 0.1464 FIRE: 9 16:50:22 -856.096059* 0.1223 FIRE: 10 16:50:22 -856.104213* 0.0943 FIRE: 11 16:50:22 -856.110448* 0.0641 FIRE: 12 16:50:22 -856.114154* 0.0337 FIRE: 13 16:50:22 -856.115533* 0.0577 FIRE: 14 16:50:22 -856.115627* 0.0571 FIRE: 15 16:50:22 -856.115811* 0.0560 FIRE: 16 16:50:22 -856.116078* 0.0544 FIRE: 17 16:50:22 -856.116417* 0.0523 FIRE: 18 16:50:22 -856.116814* 0.0498 FIRE: 19 16:50:22 -856.117256* 0.0468 FIRE: 20 16:50:22 -856.117726* 0.0434 FIRE: 21 16:50:22 -856.118261* 0.0393 FIRE: 22 16:50:22 -856.118851* 0.0345 FIRE: 23 16:50:22 -856.119478* 0.0289 FIRE: 24 16:50:23 -856.120123* 0.0258 FIRE: 25 16:50:23 -856.120775* 0.0286 FIRE: 26 16:50:23 -856.121437* 0.0304 FIRE: 27 16:50:23 -856.122131* 0.0306 FIRE: 28 16:50:23 -856.122887* 0.0285 FIRE: 29 16:50:23 -856.123710* 0.0237 FIRE: 30 16:50:23 -856.124544* 0.0159 FIRE: 31 16:50:23 -856.125259* 0.0135 FIRE: 32 16:50:23 -856.125711* 0.0115 FIRE: 33 16:50:23 -856.125881* 0.0139 FIRE: 34 16:50:23 -856.125904* 0.0133 FIRE: 35 16:50:23 -856.125947* 0.0123 FIRE: 36 16:50:23 -856.126003* 0.0109 FIRE: 37 16:50:23 -856.126067* 0.0091 FIRE: 38 16:50:23 -856.126132* 0.0070 FIRE: 39 16:50:23 -856.126191* 0.0052 FIRE: 40 16:50:23 -856.126241* 0.0052 FIRE: 41 16:50:23 -856.126288* 0.0051 FIRE: 42 16:50:23 -856.126331* 0.0054 FIRE: 43 16:50:23 -856.126374* 0.0056 FIRE: 44 16:50:23 -856.126420* 0.0049 FIRE: 45 16:50:23 -856.126462* 0.0039 FIRE: 46 16:50:23 -856.126490* 0.0028 FIRE: 47 16:50:23 -856.126489* 0.0029 FIRE: 48 16:50:23 -856.126491* 0.0028 FIRE: 49 16:50:23 -856.126493* 0.0027 FIRE: 50 16:50:23 -856.126497* 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.669669 Iterations: 347 Function evaluations: 639 Current VFE: 0.6696690054714054 Energy of Supercell: -860.1574290903538 Unrelaxed Cell Volume: 4251.524494484672 Current Relaxed Cell Volume: 4246.812226238119 Current Relaxation Volume: 4.712268246552412 Current Cell: [[1.61940078e+01 0.00000000e+00 0.00000000e+00] [2.45207968e-05 1.61940088e+01 0.00000000e+00] [3.19953878e-05 2.49639640e-05 1.61940078e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:49 -856.127770* 0.0034 FIRE: 1 16:50:49 -856.127775* 0.0031 FIRE: 2 16:50:49 -856.127783* 0.0025 FIRE: 3 16:50:49 -856.127792* 0.0020 FIRE: 4 16:50:49 -856.127801* 0.0020 FIRE: 5 16:50:49 -856.127808* 0.0017 FIRE: 6 16:50:49 -856.127813* 0.0010 FIRE: 7 16:50:49 -856.127817* 0.0007 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.669623 Iterations: 293 Function evaluations: 552 Current VFE: 0.6696225694375926 Energy of Supercell: -860.1574290903538 Unrelaxed Cell Volume: 4251.524494484672 Current Relaxed Cell Volume: 4246.7977461664705 Current Relaxation Volume: 4.726748318201317 Current Cell: [[ 1.61939897e+01 0.00000000e+00 0.00000000e+00] [ 2.58917333e-05 1.61939897e+01 0.00000000e+00] [-2.02395352e-06 5.81623262e-06 1.61939897e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:10 -856.127817* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.669623 Iterations: 197 Function evaluations: 401 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:26 -856.127817* 0.0007 FIRE: 1 16:51:26 -856.127817* 0.0007 FIRE: 2 16:51:26 -856.127817* 0.0006 FIRE: 3 16:51:26 -856.127818* 0.0005 FIRE: 4 16:51:26 -856.127819* 0.0004 FIRE: 5 16:51:26 -856.127820* 0.0003 FIRE: 6 16:51:26 -856.127820* 0.0003 FIRE: 7 16:51:26 -856.127821* 0.0002 FIRE: 8 16:51:26 -856.127822* 0.0003 FIRE: 9 16:51:26 -856.127822* 0.0003 FIRE: 10 16:51:26 -856.127822* 0.0002 FIRE: 11 16:51:26 -856.127822* 0.0002 FIRE: 12 16:51:26 -856.127822* 0.0002 FIRE: 13 16:51:26 -856.127822* 0.0001 FIRE: 14 16:51:26 -856.127822* 0.0001 FIRE: 15 16:51:26 -856.127822* 0.0001 FIRE: 16 16:51:26 -856.127822* 0.0001 FIRE: 17 16:51:26 -856.127822* 0.0001 FIRE: 18 16:51:26 -856.127822* 0.0001 FIRE: 19 16:51:26 -856.127822* 0.0000 FIRE: 20 16:51:26 -856.127822* 0.0000 Optimization terminated successfully. Current function value: 0.669617 Iterations: 220 Function evaluations: 490 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6696168924611356 Vacancy Formation Energy (unrelaxed): 1.058019821558446 Unrelaxed Cell Volume: 4251.524494484672 Relaxed Cell Volume: 4246.7977461664705 Relaxation Volume: 4.726748318201317 Relaxed Cell Vector: [16.193985434213918, 2.5958819982425304e-07, 16.19398573051205, -2.7915871724805744e-06, 7.2415725434304624e-06, 16.193985574711718] Unrelaxed Cell Vector: [16.199995547533035, 0.0, 16.199995547533035, 0.0, 0.0, 16.199995547533035] Relaxed Cell: [[ 1.61939854e+01 0.00000000e+00 0.00000000e+00] [ 2.59588200e-07 1.61939857e+01 0.00000000e+00] [-2.79158717e-06 7.24157254e-06 1.61939856e+01]] Unrelaxed Cell: [[16.19999555 0. 0. ] [ 0. 16.19999555 0. ] [ 0. 0. 16.19999555]] Supercell Size: 5 Unrelaxed Cell: [[20.24999443 0. 0. ] [ 0. 20.24999443 0. ] [ 0. 0. 20.24999443]] Unrelaxed Cell Vector: [20.249994434416294, 0.0, 20.249994434416294, 0.0, 0.0, 20.249994434416294] Unrelaxed Cell Energy: -1679.9949786922184 Energy of Unrelaxed Cell With Vacancy: -1679.9949786922184 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:39 -1675.576969* 0.7937 FIRE: 1 16:51:39 -1675.655111* 0.6966 FIRE: 2 16:51:39 -1675.770272* 0.5186 FIRE: 3 16:51:39 -1675.867252* 0.2870 FIRE: 4 16:51:39 -1675.910853* 0.1518 FIRE: 5 16:51:39 -1675.906095* 0.1859 FIRE: 6 16:51:39 -1675.909645* 0.1792 FIRE: 7 16:51:40 -1675.916169* 0.1660 FIRE: 8 16:51:40 -1675.924622* 0.1471 FIRE: 9 16:51:40 -1675.933674* 0.1231 FIRE: 10 16:51:40 -1675.941959* 0.0954 FIRE: 11 16:51:40 -1675.948333* 0.0652 FIRE: 12 16:51:40 -1675.952150* 0.0348 FIRE: 13 16:51:40 -1675.953546* 0.0579 FIRE: 14 16:51:40 -1675.953633* 0.0574 FIRE: 15 16:51:40 -1675.953802* 0.0563 FIRE: 16 16:51:40 -1675.954048* 0.0547 FIRE: 17 16:51:40 -1675.954359* 0.0526 FIRE: 18 16:51:40 -1675.954724* 0.0501 FIRE: 19 16:51:40 -1675.955129* 0.0471 FIRE: 20 16:51:40 -1675.955560* 0.0438 FIRE: 21 16:51:40 -1675.956051* 0.0397 FIRE: 22 16:51:40 -1675.956591* 0.0349 FIRE: 23 16:51:40 -1675.957167* 0.0294 FIRE: 24 16:51:40 -1675.957762* 0.0245 FIRE: 25 16:51:40 -1675.958368* 0.0270 FIRE: 26 16:51:40 -1675.958992* 0.0285 FIRE: 27 16:51:40 -1675.959655* 0.0284 FIRE: 28 16:51:40 -1675.960384* 0.0263 FIRE: 29 16:51:41 -1675.961179* 0.0218 FIRE: 30 16:51:41 -1675.961982* 0.0150 FIRE: 31 16:51:41 -1675.962666* 0.0076 FIRE: 32 16:51:41 -1675.963098* 0.0086 FIRE: 33 16:51:41 -1675.963277* 0.0116 FIRE: 34 16:51:41 -1675.963299* 0.0112 FIRE: 35 16:51:41 -1675.963341* 0.0103 FIRE: 36 16:51:41 -1675.963397* 0.0090 FIRE: 37 16:51:41 -1675.963460* 0.0074 FIRE: 38 16:51:41 -1675.963525* 0.0056 FIRE: 39 16:51:41 -1675.963586* 0.0042 FIRE: 40 16:51:41 -1675.963642* 0.0038 FIRE: 41 16:51:41 -1675.963697* 0.0042 FIRE: 42 16:51:41 -1675.963755* 0.0048 FIRE: 43 16:51:41 -1675.963820* 0.0048 FIRE: 44 16:51:41 -1675.963898* 0.0041 FIRE: 45 16:51:41 -1675.963984* 0.0038 FIRE: 46 16:51:41 -1675.964068* 0.0028 FIRE: 47 16:51:41 -1675.964134* 0.0030 FIRE: 48 16:51:41 -1675.964185* 0.0053 FIRE: 49 16:51:41 -1675.964238* 0.0062 FIRE: 50 16:51:42 -1675.964297* 0.0050 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.670043 Iterations: 392 Function evaluations: 703 Current VFE: 0.6700429111306221 Energy of Supercell: -1679.9949786922184 Unrelaxed Cell Volume: 8303.758778290381 Current Relaxed Cell Volume: 8299.069118557249 Current Relaxation Volume: 4.68965973313243 Current Cell: [[ 2.02461813e+01 0.00000000e+00 0.00000000e+00] [-8.22161258e-06 2.02461813e+01 0.00000000e+00] [ 1.02483411e-05 -1.53005922e-05 2.02461821e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:08 -1675.964946* 0.0055 FIRE: 1 16:52:08 -1675.964954* 0.0049 FIRE: 2 16:52:08 -1675.964966* 0.0038 FIRE: 3 16:52:08 -1675.964980* 0.0025 FIRE: 4 16:52:09 -1675.964992* 0.0023 FIRE: 5 16:52:09 -1675.965001* 0.0020 FIRE: 6 16:52:09 -1675.965009* 0.0015 FIRE: 7 16:52:09 -1675.965015* 0.0011 FIRE: 8 16:52:09 -1675.965018* 0.0009 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.669970 Iterations: 138 Function evaluations: 327 Current VFE: 0.6699702763285131 Energy of Supercell: -1679.9949786922184 Unrelaxed Cell Volume: 8303.758778290381 Current Relaxed Cell Volume: 8299.046867907164 Current Relaxation Volume: 4.7119103832174005 Current Cell: [[ 2.02461633e+01 0.00000000e+00 0.00000000e+00] [-8.44626640e-06 2.02461640e+01 0.00000000e+00] [ 1.03703824e-05 -1.49545818e-05 2.02461632e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:25 -1675.965018* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.669970 Iterations: 242 Function evaluations: 466 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:47 -1675.965018* 0.0009 FIRE: 1 16:52:47 -1675.965019* 0.0008 FIRE: 2 16:52:47 -1675.965021* 0.0006 FIRE: 3 16:52:47 -1675.965022* 0.0005 FIRE: 4 16:52:47 -1675.965024* 0.0005 FIRE: 5 16:52:47 -1675.965026* 0.0004 FIRE: 6 16:52:47 -1675.965028* 0.0003 FIRE: 7 16:52:47 -1675.965029* 0.0004 FIRE: 8 16:52:47 -1675.965030* 0.0005 FIRE: 9 16:52:47 -1675.965031* 0.0005 FIRE: 10 16:52:48 -1675.965032* 0.0004 FIRE: 11 16:52:48 -1675.965033* 0.0003 FIRE: 12 16:52:48 -1675.965034* 0.0002 FIRE: 13 16:52:48 -1675.965033* 0.0002 FIRE: 14 16:52:48 -1675.965034* 0.0001 FIRE: 15 16:52:48 -1675.965034* 0.0001 FIRE: 16 16:52:48 -1675.965034* 0.0001 FIRE: 17 16:52:48 -1675.965034* 0.0001 FIRE: 18 16:52:48 -1675.965034* 0.0001 FIRE: 19 16:52:48 -1675.965034* 0.0001 FIRE: 20 16:52:48 -1675.965034* 0.0001 Optimization terminated successfully. Current function value: 0.669955 Iterations: 297 Function evaluations: 586 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6699550054859174 Vacancy Formation Energy (unrelaxed): 1.0580198215593555 Unrelaxed Cell Volume: 8303.758778290381 Relaxed Cell Volume: 8299.046867907164 Relaxation Volume: 4.7119103832174005 Relaxed Cell Vector: [20.246159829341046, -1.0481887669255063e-05, 20.2461610958961, 1.4713817681710074e-06, -6.122357372581087e-07, 20.246162393227316] Unrelaxed Cell Vector: [20.249994434416294, 0.0, 20.249994434416294, 0.0, 0.0, 20.249994434416294] Relaxed Cell: [[ 2.02461598e+01 0.00000000e+00 0.00000000e+00] [-1.04818877e-05 2.02461611e+01 0.00000000e+00] [ 1.47138177e-06 -6.12235737e-07 2.02461624e+01]] Unrelaxed Cell: [[20.24999443 0. 0. ] [ 0. 20.24999443 0. ] [ 0. 0. 20.24999443]] Supercell Size: 6 Unrelaxed Cell: [[24.29999332 0. 0. ] [ 0. 24.29999332 0. ] [ 0. 0. 24.29999332]] Unrelaxed Cell Vector: [24.299993321299553, 0.0, 24.299993321299553, 0.0, 0.0, 24.299993321299553] Unrelaxed Cell Energy: -2903.031323180295 Energy of Unrelaxed Cell With Vacancy: -2903.031323180295 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:53:11 -2898.613313* 0.7937 FIRE: 1 16:53:11 -2898.691455* 0.6966 FIRE: 2 16:53:11 -2898.806617* 0.5186 FIRE: 3 16:53:11 -2898.903596* 0.2870 FIRE: 4 16:53:11 -2898.947198* 0.1518 FIRE: 5 16:53:11 -2898.942440* 0.1859 FIRE: 6 16:53:12 -2898.945989* 0.1792 FIRE: 7 16:53:12 -2898.952512* 0.1660 FIRE: 8 16:53:12 -2898.960964* 0.1471 FIRE: 9 16:53:12 -2898.970014* 0.1231 FIRE: 10 16:53:12 -2898.978294* 0.0953 FIRE: 11 16:53:12 -2898.984662* 0.0652 FIRE: 12 16:53:12 -2898.988474* 0.0347 FIRE: 13 16:53:12 -2898.989872* 0.0579 FIRE: 14 16:53:12 -2898.989959* 0.0574 FIRE: 15 16:53:12 -2898.990131* 0.0563 FIRE: 16 16:53:12 -2898.990378* 0.0547 FIRE: 17 16:53:12 -2898.990693* 0.0526 FIRE: 18 16:53:12 -2898.991062* 0.0501 FIRE: 19 16:53:12 -2898.991473* 0.0471 FIRE: 20 16:53:12 -2898.991910* 0.0438 FIRE: 21 16:53:12 -2898.992408* 0.0397 FIRE: 22 16:53:12 -2898.992957* 0.0349 FIRE: 23 16:53:12 -2898.993543* 0.0294 FIRE: 24 16:53:12 -2898.994149* 0.0246 FIRE: 25 16:53:12 -2898.994765* 0.0271 FIRE: 26 16:53:13 -2898.995395* 0.0286 FIRE: 27 16:53:13 -2898.996057* 0.0286 FIRE: 28 16:53:13 -2898.996775* 0.0264 FIRE: 29 16:53:13 -2898.997548* 0.0218 FIRE: 30 16:53:13 -2898.998319* 0.0150 FIRE: 31 16:53:13 -2898.998970* 0.0075 FIRE: 32 16:53:13 -2898.999379* 0.0075 FIRE: 33 16:53:13 -2898.999545* 0.0122 FIRE: 34 16:53:13 -2898.999567* 0.0118 FIRE: 35 16:53:13 -2898.999609* 0.0109 FIRE: 36 16:53:13 -2898.999667* 0.0096 FIRE: 37 16:53:13 -2898.999732* 0.0080 FIRE: 38 16:53:13 -2898.999801* 0.0061 FIRE: 39 16:53:13 -2898.999866* 0.0042 FIRE: 40 16:53:13 -2898.999928* 0.0038 FIRE: 41 16:53:14 -2898.999990* 0.0044 FIRE: 42 16:53:14 -2899.000055* 0.0050 FIRE: 43 16:53:14 -2899.000127* 0.0051 FIRE: 44 16:53:14 -2899.000209* 0.0044 FIRE: 45 16:53:14 -2899.000296* 0.0037 FIRE: 46 16:53:14 -2899.000378* 0.0029 FIRE: 47 16:53:14 -2899.000444* 0.0028 FIRE: 48 16:53:14 -2899.000499* 0.0053 FIRE: 49 16:53:14 -2899.000560* 0.0064 FIRE: 50 16:53:14 -2899.000634* 0.0056 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.670326 Iterations: 421 Function evaluations: 771 Current VFE: 0.6703255194984195 Energy of Supercell: -2903.031323180295 Unrelaxed Cell Volume: 14348.895168885763 Current Relaxed Cell Volume: 14344.219110447328 Current Relaxation Volume: 4.676058438435575 Current Cell: [[ 2.42973531e+01 0.00000000e+00 0.00000000e+00] [-4.67285395e-07 2.42973535e+01 0.00000000e+00] [ 2.96629882e-07 -1.32171012e-06 2.42973535e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:54:04 -2899.001008* 0.0058 FIRE: 1 16:54:04 -2899.001019* 0.0053 FIRE: 2 16:54:04 -2899.001039* 0.0042 FIRE: 3 16:54:04 -2899.001061* 0.0028 FIRE: 4 16:54:04 -2899.001084* 0.0024 FIRE: 5 16:54:04 -2899.001104* 0.0022 FIRE: 6 16:54:05 -2899.001123* 0.0017 FIRE: 7 16:54:05 -2899.001139* 0.0011 FIRE: 8 16:54:05 -2899.001153* 0.0010 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.670180 Iterations: 159 Function evaluations: 341 Current VFE: 0.6701804692074802 Energy of Supercell: -2903.031323180295 Unrelaxed Cell Volume: 14348.895168885763 Current Relaxed Cell Volume: 14344.195211828095 Current Relaxation Volume: 4.6999570576681435 Current Cell: [[ 2.42973400e+01 0.00000000e+00 0.00000000e+00] [-4.71064341e-07 2.42973400e+01 0.00000000e+00] [ 2.91208113e-07 -1.36105313e-06 2.42973396e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:54:26 -2899.001153* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.670180 Iterations: 98 Function evaluations: 270 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:54:39 -2899.001153* 0.0010 FIRE: 1 16:54:39 -2899.001154* 0.0009 FIRE: 2 16:54:40 -2899.001158* 0.0007 FIRE: 3 16:54:40 -2899.001162* 0.0007 FIRE: 4 16:54:40 -2899.001167* 0.0006 FIRE: 5 16:54:40 -2899.001173* 0.0005 FIRE: 6 16:54:40 -2899.001179* 0.0005 FIRE: 7 16:54:40 -2899.001186* 0.0004 FIRE: 8 16:54:40 -2899.001193* 0.0005 FIRE: 9 16:54:40 -2899.001200* 0.0006 FIRE: 10 16:54:40 -2899.001208* 0.0006 FIRE: 11 16:54:40 -2899.001216* 0.0005 FIRE: 12 16:54:40 -2899.001222* 0.0002 FIRE: 13 16:54:40 -2899.001226* 0.0002 FIRE: 14 16:54:40 -2899.001226* 0.0003 FIRE: 15 16:54:40 -2899.001226* 0.0002 FIRE: 16 16:54:40 -2899.001226* 0.0002 FIRE: 17 16:54:40 -2899.001226* 0.0002 FIRE: 18 16:54:40 -2899.001227* 0.0002 FIRE: 19 16:54:41 -2899.001227* 0.0001 FIRE: 20 16:54:41 -2899.001227* 0.0001 Optimization terminated successfully. Current function value: 0.670106 Iterations: 189 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6701064901403697 Vacancy Formation Energy (unrelaxed): 1.0580198215593555 Unrelaxed Cell Volume: 14348.895168885763 Relaxed Cell Volume: 14344.195211828095 Relaxation Volume: 4.6999570576681435 Relaxed Cell Vector: [24.297335251593935, -4.7140731380027054e-07, 24.297335053704458, 2.9923701415670993e-07, -1.3966393198488773e-06, 24.2973353910549] Unrelaxed Cell Vector: [24.299993321299553, 0.0, 24.299993321299553, 0.0, 0.0, 24.299993321299553] Relaxed Cell: [[ 2.42973353e+01 0.00000000e+00 0.00000000e+00] [-4.71407314e-07 2.42973351e+01 0.00000000e+00] [ 2.99237014e-07 -1.39663932e-06 2.42973354e+01]] Unrelaxed Cell: [[24.29999332 0. 0. ] [ 0. 24.29999332 0. ] [ 0. 0. 24.29999332]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.058019821558446, 1.0580198215593555, 1.0580198215593555] Formation Energy By Size: [0.6696168924611356, 0.6699550054859174, 0.6701064901403697] Relaxation Volume By Size: [4.726748318201317, 4.7119103832174005, 4.6999570576681435] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.05801982 1.05801982] Fitting Results: (array([ 1.05801982e+00, -1.19265259e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.66961689 0.66995501] Fitting Results: (array([ 0.67030975, -0.04434269]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.72674832 4.71191038] Fitting Results: (array([4.69634271, 1.94595869]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.05801982 1.05801982] Fitting Results: (array([ 1.05801982e+00, -4.47872120e-19]), 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: [0.66995501 0.67010649] Fitting Results: (array([ 0.67031457, -0.044946 ]), 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: [4.71191038 4.69995706] Fitting Results: (array([4.68353765, 3.5465911 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.05801982 1.05801982 1.05801982] Fitting Results: (array([ 1.05801982e+00, -8.89147542e-11]), array([4.93161413e-26]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.66961689 0.66995501 0.67010649] Fitting Results: (array([ 0.67031187, -0.04449611]), array([1.26254077e-12]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.72674832 4.71191038 4.69995706] Fitting Results: (array([4.69071091, 2.3529962 ]), array([8.88700343e-06]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.05801982 1.05801982 1.05801982] Fitting Results: (array([ 1.05801982e+00, 5.17134923e-10, -2.10399157e-09]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.66961689 0.66995501 0.67010649] Fitting Results: (array([ 0.67031847, -0.04756256, 0.01064565]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [4.72674832 4.71191038 4.69995706] Fitting Results: (array([ 4.67319184, 10.48862926, -28.2440599 ]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.05801982 1.05801982 1.05801982] Fitting Results: (array([ 1.05801982e+00, 2.30961550e-10, -4.06702871e-09]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.66961689 0.66995501 0.67010649] Fitting Results: (array([ 0.67031734, -0.0461146 , 0.02057811]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [4.72674832 4.71191038 4.69995706] Fitting Results: (array([ 4.67620487, 6.64702735, -54.59594255]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.05801982 1.05801982 1.05801982] Fitting Results: (array([ 1.05801982e+00, 1.36958568e-10, -1.08442274e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.66961689 0.66995501 0.67010649] Fitting Results: (array([ 0.67031661, -0.04563897, 0.05486897]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [4.72674832 4.71191038 4.69995706] Fitting Results: (array([ 4.67814605, 5.38512803, -145.57330556]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.0580198215603092, 1.0580198215593557], [1.0580198215598897], [1.0580198215585852], [1.05801982155881], [1.0580198215589536]] Formation Energy Fits By Size: [[0.670309747020114, 0.6703145734569252], [0.6703118697401869], [0.6703184729621632], [0.6703173373051012], [0.6703166056408452]] Relaxation Volume Fits By Size: [[4.696342713726076, 4.6835376544411425], [4.690710907604902], [4.673191844952654], [4.676204866064622], [4.678146050531694]] [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" 1.0580198215593557 "source-unit" "eV" "source-std-uncert-value" 7.397906711048563e-05 } "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" [ "fcc" ] } "host-a" { "source-value" 4.049998886883259 "source-unit" "angstrom" } "host-b" { "source-value" 4.049998886883259 "source-unit" "angstrom" } "host-c" { "source-value" 4.049998886883259 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.359989957384302 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.049998886883259 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049998886883259 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049998886883259 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } { "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" 0.6703145734569252 "source-unit" "eV" "source-std-uncert-value" 7.408176909090678e-05 } "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" [ "fcc" ] } "host-a" { "source-value" 4.049998886883259 "source-unit" "angstrom" } "host-b" { "source-value" 4.049998886883259 "source-unit" "angstrom" } "host-c" { "source-value" 4.049998886883259 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.359989957384302 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.049998886883259 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049998886883259 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049998886883259 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.6835376544411425 "source-unit" "angstrom^3" "source-std-uncert-value" 0.013232810445143564 } "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" [ "fcc" ] } "host-a" { "source-value" 4.049998886883259 "source-unit" "angstrom" } "host-b" { "source-value" 4.049998886883259 "source-unit" "angstrom" } "host-c" { "source-value" 4.049998886883259 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } } ]