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_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 [4.0469995588064185] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.18799824 0. 0. ] [ 0. 16.18799824 0. ] [ 0. 0. 16.18799824]] Unrelaxed Cell Vector: [16.187998235225674, 0.0, 16.187998235225674, 0.0, 0.0, 16.187998235225674] Unrelaxed Cell Energy: -859.3919995959345 Energy of Unrelaxed Cell With Vacancy: -859.3919995959345 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:21 -854.651169* 0.5729 FIRE: 1 16:50:21 -854.696852* 0.5400 FIRE: 2 16:50:21 -854.776172* 0.4766 FIRE: 3 16:50:21 -854.869125* 0.3869 FIRE: 4 16:50:21 -854.954356* 0.2771 FIRE: 5 16:50:21 -855.015991* 0.1549 FIRE: 6 16:50:21 -855.048713* 0.1333 FIRE: 7 16:50:22 -855.058355* 0.1295 FIRE: 8 16:50:22 -855.060129* 0.1277 FIRE: 9 16:50:22 -855.063534* 0.1242 FIRE: 10 16:50:22 -855.068296* 0.1189 FIRE: 11 16:50:23 -855.074040* 0.1121 FIRE: 12 16:50:23 -855.080325* 0.1037 FIRE: 13 16:50:23 -855.086689* 0.0941 FIRE: 14 16:50:23 -855.092697* 0.0833 FIRE: 15 16:50:23 -855.098497* 0.0704 FIRE: 16 16:50:23 -855.103528* 0.0553 FIRE: 17 16:50:23 -855.107331* 0.0428 FIRE: 18 16:50:23 -855.109859* 0.0596 FIRE: 19 16:50:23 -855.111628* 0.0713 FIRE: 20 16:50:23 -855.113473* 0.0757 FIRE: 21 16:50:23 -855.116060* 0.0706 FIRE: 22 16:50:23 -855.119371* 0.0546 FIRE: 23 16:50:23 -855.122403* 0.0276 FIRE: 24 16:50:23 -855.123555* 0.0195 FIRE: 25 16:50:24 -855.123710* 0.0193 FIRE: 26 16:50:24 -855.124001* 0.0189 FIRE: 27 16:50:24 -855.124395* 0.0182 FIRE: 28 16:50:24 -855.124848* 0.0173 FIRE: 29 16:50:24 -855.125312* 0.0160 FIRE: 30 16:50:24 -855.125747* 0.0145 FIRE: 31 16:50:24 -855.126121* 0.0127 FIRE: 32 16:50:24 -855.126446* 0.0102 FIRE: 33 16:50:24 -855.126702* 0.0124 FIRE: 34 16:50:24 -855.126882* 0.0131 FIRE: 35 16:50:24 -855.126987* 0.0120 FIRE: 36 16:50:24 -855.127015* 0.0089 FIRE: 37 16:50:24 -855.127024* 0.0087 FIRE: 38 16:50:24 -855.127042* 0.0084 FIRE: 39 16:50:24 -855.127068* 0.0079 FIRE: 40 16:50:24 -855.127098* 0.0072 FIRE: 41 16:50:25 -855.127131* 0.0064 FIRE: 42 16:50:25 -855.127165* 0.0056 FIRE: 43 16:50:25 -855.127196* 0.0046 FIRE: 44 16:50:25 -855.127226* 0.0034 FIRE: 45 16:50:25 -855.127251* 0.0025 FIRE: 46 16:50:25 -855.127268* 0.0016 FIRE: 47 16:50:25 -855.127274* 0.0017 FIRE: 48 16:50:25 -855.127274* 0.0016 FIRE: 49 16:50:26 -855.127275* 0.0016 FIRE: 50 16:50:26 -855.127276* 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.906004 Iterations: 428 Function evaluations: 756 Current VFE: 0.9060037982698077 Energy of Supercell: -859.3919995959345 Unrelaxed Cell Volume: 4242.0857692877 Current Relaxed Cell Volume: 4236.63512531476 Current Relaxation Volume: 5.4506439729393605 Current Cell: [[ 1.61810623e+01 0.00000000e+00 0.00000000e+00] [-1.27661868e-05 1.61810618e+01 0.00000000e+00] [ 1.54656638e-05 1.45190294e-05 1.61810618e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:38 -855.128996* 0.0021 FIRE: 1 16:51:38 -855.128999* 0.0020 FIRE: 2 16:51:38 -855.129004* 0.0019 FIRE: 3 16:51:38 -855.129010* 0.0017 FIRE: 4 16:51:38 -855.129016* 0.0014 FIRE: 5 16:51:38 -855.129022* 0.0014 FIRE: 6 16:51:38 -855.129027* 0.0017 FIRE: 7 16:51:38 -855.129031* 0.0018 FIRE: 8 16:51:39 -855.129036* 0.0017 FIRE: 9 16:51:39 -855.129041* 0.0014 FIRE: 10 16:51:39 -855.129046* 0.0009 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.905954 Iterations: 152 Function evaluations: 332 Current VFE: 0.9059535739002058 Energy of Supercell: -859.3919995959345 Unrelaxed Cell Volume: 4242.0857692877 Current Relaxed Cell Volume: 4236.620084884628 Current Relaxation Volume: 5.465684403071464 Current Cell: [[ 1.61810426e+01 0.00000000e+00 0.00000000e+00] [-1.30120088e-05 1.61810428e+01 0.00000000e+00] [ 1.52834031e-05 1.47184060e-05 1.61810430e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:01 -855.129046* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.905954 Iterations: 201 Function evaluations: 409 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:34 -855.129046* 0.0009 FIRE: 1 16:52:34 -855.129046* 0.0009 FIRE: 2 16:52:35 -855.129047* 0.0008 FIRE: 3 16:52:35 -855.129048* 0.0007 FIRE: 4 16:52:35 -855.129049* 0.0006 FIRE: 5 16:52:35 -855.129050* 0.0005 FIRE: 6 16:52:35 -855.129050* 0.0003 FIRE: 7 16:52:35 -855.129051* 0.0003 FIRE: 8 16:52:35 -855.129051* 0.0004 FIRE: 9 16:52:35 -855.129052* 0.0005 FIRE: 10 16:52:35 -855.129053* 0.0005 FIRE: 11 16:52:35 -855.129053* 0.0003 FIRE: 12 16:52:35 -855.129054* 0.0002 FIRE: 13 16:52:36 -855.129054* 0.0002 FIRE: 14 16:52:36 -855.129054* 0.0002 FIRE: 15 16:52:36 -855.129054* 0.0002 FIRE: 16 16:52:36 -855.129054* 0.0002 FIRE: 17 16:52:36 -855.129054* 0.0001 FIRE: 18 16:52:36 -855.129054* 0.0001 FIRE: 19 16:52:36 -855.129054* 0.0001 FIRE: 20 16:52:36 -855.129054* 0.0001 Optimization terminated successfully. Current function value: 0.905946 Iterations: 330 Function evaluations: 645 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.9059457159969497 Vacancy Formation Energy (unrelaxed): 1.383830490229684 Unrelaxed Cell Volume: 4242.0857692877 Relaxed Cell Volume: 4236.620084884628 Relaxation Volume: 5.465684403071464 Relaxed Cell Vector: [16.18104147049568, 1.6731599820183824e-07, 16.18104166955688, -1.8601481332231925e-07, 1.0204297859535959e-07, 16.18104152984383] Unrelaxed Cell Vector: [16.187998235225674, 0.0, 16.187998235225674, 0.0, 0.0, 16.187998235225674] Relaxed Cell: [[ 1.61810415e+01 0.00000000e+00 0.00000000e+00] [ 1.67315998e-07 1.61810417e+01 0.00000000e+00] [-1.86014813e-07 1.02042979e-07 1.61810415e+01]] Unrelaxed Cell: [[16.18799824 0. 0. ] [ 0. 16.18799824 0. ] [ 0. 0. 16.18799824]] Supercell Size: 5 Unrelaxed Cell: [[20.23499779 0. 0. ] [ 0. 20.23499779 0. ] [ 0. 0. 20.23499779]] Unrelaxed Cell Vector: [20.234997794032093, 0.0, 20.234997794032093, 0.0, 0.0, 20.234997794032093] Unrelaxed Cell Energy: -1678.4999992108806 Energy of Unrelaxed Cell With Vacancy: -1678.4999992108806 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:53:39 -1673.759169* 0.5729 FIRE: 1 16:53:39 -1673.804852* 0.5400 FIRE: 2 16:53:39 -1673.884172* 0.4766 FIRE: 3 16:53:39 -1673.977129* 0.3869 FIRE: 4 16:53:39 -1674.062371* 0.2771 FIRE: 5 16:53:39 -1674.124030* 0.1549 FIRE: 6 16:53:39 -1674.156781* 0.1334 FIRE: 7 16:53:39 -1674.166439* 0.1296 FIRE: 8 16:53:40 -1674.168212* 0.1278 FIRE: 9 16:53:40 -1674.171616* 0.1243 FIRE: 10 16:53:40 -1674.176379* 0.1190 FIRE: 11 16:53:40 -1674.182128* 0.1121 FIRE: 12 16:53:40 -1674.188425* 0.1038 FIRE: 13 16:53:40 -1674.194810* 0.0941 FIRE: 14 16:53:40 -1674.200855* 0.0833 FIRE: 15 16:53:40 -1674.206720* 0.0704 FIRE: 16 16:53:40 -1674.211857* 0.0554 FIRE: 17 16:53:40 -1674.215826* 0.0427 FIRE: 18 16:53:40 -1674.218585* 0.0595 FIRE: 19 16:53:40 -1674.220635* 0.0714 FIRE: 20 16:53:40 -1674.222775* 0.0759 FIRE: 21 16:53:40 -1674.225616* 0.0709 FIRE: 22 16:53:40 -1674.229065* 0.0550 FIRE: 23 16:53:40 -1674.232032* 0.0278 FIRE: 24 16:53:40 -1674.232891* 0.0148 FIRE: 25 16:53:41 -1674.233041* 0.0146 FIRE: 26 16:53:41 -1674.233323* 0.0144 FIRE: 27 16:53:41 -1674.233704* 0.0140 FIRE: 28 16:53:41 -1674.234141* 0.0135 FIRE: 29 16:53:41 -1674.234590* 0.0128 FIRE: 30 16:53:41 -1674.235012* 0.0118 FIRE: 31 16:53:41 -1674.235379* 0.0106 FIRE: 32 16:53:41 -1674.235710* 0.0099 FIRE: 33 16:53:41 -1674.235991* 0.0117 FIRE: 34 16:53:41 -1674.236226* 0.0123 FIRE: 35 16:53:41 -1674.236421* 0.0112 FIRE: 36 16:53:41 -1674.236566* 0.0082 FIRE: 37 16:53:41 -1674.236633* 0.0066 FIRE: 38 16:53:41 -1674.236643* 0.0065 FIRE: 39 16:53:41 -1674.236662* 0.0062 FIRE: 40 16:53:41 -1674.236689* 0.0058 FIRE: 41 16:53:41 -1674.236722* 0.0053 FIRE: 42 16:53:41 -1674.236759* 0.0047 FIRE: 43 16:53:41 -1674.236797* 0.0041 FIRE: 44 16:53:41 -1674.236833* 0.0035 FIRE: 45 16:53:41 -1674.236869* 0.0029 FIRE: 46 16:53:41 -1674.236901* 0.0022 FIRE: 47 16:53:41 -1674.236928* 0.0022 FIRE: 48 16:53:41 -1674.236947* 0.0027 FIRE: 49 16:53:41 -1674.236959* 0.0029 FIRE: 50 16:53:41 -1674.236970* 0.0028 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.905150 Iterations: 318 Function evaluations: 598 Current VFE: 0.9051503046043763 Energy of Supercell: -1678.4999992108806 Unrelaxed Cell Volume: 8285.32376814003 Current Relaxed Cell Volume: 8279.888103003348 Current Relaxation Volume: 5.435665136681564 Current Cell: [[2.02305722e+01 0.00000000e+00 0.00000000e+00] [3.94429088e-05 2.02305717e+01 0.00000000e+00] [4.26612663e-05 4.00368347e-05 2.02305712e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:54:28 -1674.237849* 0.0032 FIRE: 1 16:54:28 -1674.237854* 0.0030 FIRE: 2 16:54:28 -1674.237864* 0.0026 FIRE: 3 16:54:28 -1674.237875* 0.0021 FIRE: 4 16:54:28 -1674.237886* 0.0014 FIRE: 5 16:54:28 -1674.237896* 0.0012 FIRE: 6 16:54:28 -1674.237902* 0.0013 FIRE: 7 16:54:28 -1674.237907* 0.0014 FIRE: 8 16:54:28 -1674.237912* 0.0014 FIRE: 9 16:54:28 -1674.237918* 0.0014 FIRE: 10 16:54:29 -1674.237926* 0.0014 FIRE: 11 16:54:29 -1674.237935* 0.0010 FIRE: 12 16:54:29 -1674.237943* 0.0005 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.905057 Iterations: 255 Function evaluations: 491 Current VFE: 0.9050566694477311 Energy of Supercell: -1678.4999992108806 Unrelaxed Cell Volume: 8285.32376814003 Current Relaxed Cell Volume: 8279.870437622792 Current Relaxation Volume: 5.453330517237191 Current Cell: [[2.02305569e+01 0.00000000e+00 0.00000000e+00] [4.83502747e-05 2.02305594e+01 0.00000000e+00] [4.95724829e-06 3.17995730e-05 2.02305556e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:11 -1674.237943* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.905057 Iterations: 214 Function evaluations: 423 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:40 -1674.237943* 0.0005 FIRE: 1 16:55:40 -1674.237943* 0.0004 FIRE: 2 16:55:40 -1674.237943* 0.0004 FIRE: 3 16:55:40 -1674.237944* 0.0004 FIRE: 4 16:55:40 -1674.237944* 0.0003 FIRE: 5 16:55:40 -1674.237944* 0.0002 FIRE: 6 16:55:40 -1674.237945* 0.0002 FIRE: 7 16:55:40 -1674.237945* 0.0002 FIRE: 8 16:55:40 -1674.237945* 0.0002 FIRE: 9 16:55:40 -1674.237946* 0.0002 FIRE: 10 16:55:40 -1674.237946* 0.0002 FIRE: 11 16:55:40 -1674.237946* 0.0002 FIRE: 12 16:55:41 -1674.237947* 0.0001 FIRE: 13 16:55:41 -1674.237947* 0.0001 FIRE: 14 16:55:41 -1674.237947* 0.0001 FIRE: 15 16:55:41 -1674.237947* 0.0001 FIRE: 16 16:55:41 -1674.237947* 0.0001 FIRE: 17 16:55:41 -1674.237947* 0.0001 FIRE: 18 16:55:41 -1674.237947* 0.0001 FIRE: 19 16:55:41 -1674.237947* 0.0000 FIRE: 20 16:55:41 -1674.237947* 0.0000 Optimization terminated successfully. Current function value: 0.905052 Iterations: 241 Function evaluations: 530 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9050522780764823 Vacancy Formation Energy (unrelaxed): 1.3838304902287746 Unrelaxed Cell Volume: 8285.32376814003 Relaxed Cell Volume: 8279.870437622792 Relaxation Volume: 5.453330517237191 Relaxed Cell Vector: [20.230555188591197, 2.0427516418971943e-07, 20.23055497665513, 9.09479103992581e-06, 8.632245482155792e-07, 20.230555288910917] Unrelaxed Cell Vector: [20.234997794032093, 0.0, 20.234997794032093, 0.0, 0.0, 20.234997794032093] Relaxed Cell: [[2.02305552e+01 0.00000000e+00 0.00000000e+00] [2.04275164e-07 2.02305550e+01 0.00000000e+00] [9.09479104e-06 8.63224548e-07 2.02305553e+01]] Unrelaxed Cell: [[20.23499779 0. 0. ] [ 0. 20.23499779 0. ] [ 0. 0. 20.23499779]] Supercell Size: 6 Unrelaxed Cell: [[24.28199735 0. 0. ] [ 0. 24.28199735 0. ] [ 0. 0. 24.28199735]] Unrelaxed Cell Vector: [24.28199735283851, 0.0, 24.28199735283851, 0.0, 0.0, 24.28199735283851] Unrelaxed Cell Energy: -2900.4479986361075 Energy of Unrelaxed Cell With Vacancy: -2900.4479986361075 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:58 -2895.707168* 0.5729 FIRE: 1 16:55:58 -2895.752851* 0.5400 FIRE: 2 16:55:58 -2895.832172* 0.4766 FIRE: 3 16:55:58 -2895.925128* 0.3869 FIRE: 4 16:55:59 -2896.010371* 0.2771 FIRE: 5 16:55:59 -2896.072030* 0.1549 FIRE: 6 16:55:59 -2896.104784* 0.1334 FIRE: 7 16:55:59 -2896.114445* 0.1296 FIRE: 8 16:55:59 -2896.116219* 0.1278 FIRE: 9 16:55:59 -2896.119623* 0.1243 FIRE: 10 16:55:59 -2896.124387* 0.1190 FIRE: 11 16:55:59 -2896.130136* 0.1122 FIRE: 12 16:55:59 -2896.136433* 0.1038 FIRE: 13 16:55:59 -2896.142818* 0.0941 FIRE: 14 16:55:59 -2896.148863* 0.0833 FIRE: 15 16:55:59 -2896.154726* 0.0704 FIRE: 16 16:55:59 -2896.159860* 0.0554 FIRE: 17 16:55:59 -2896.163822* 0.0427 FIRE: 18 16:55:59 -2896.166567* 0.0595 FIRE: 19 16:55:59 -2896.168593* 0.0714 FIRE: 20 16:56:00 -2896.170695* 0.0759 FIRE: 21 16:56:00 -2896.173483* 0.0709 FIRE: 22 16:56:00 -2896.176867* 0.0549 FIRE: 23 16:56:00 -2896.179786* 0.0278 FIRE: 24 16:56:00 -2896.180678* 0.0152 FIRE: 25 16:56:00 -2896.180838* 0.0150 FIRE: 26 16:56:00 -2896.181141* 0.0148 FIRE: 27 16:56:00 -2896.181551* 0.0144 FIRE: 28 16:56:00 -2896.182025* 0.0138 FIRE: 29 16:56:00 -2896.182516* 0.0130 FIRE: 30 16:56:00 -2896.182982* 0.0121 FIRE: 31 16:56:00 -2896.183394* 0.0108 FIRE: 32 16:56:00 -2896.183771* 0.0099 FIRE: 33 16:56:00 -2896.184096* 0.0118 FIRE: 34 16:56:01 -2896.184366* 0.0124 FIRE: 35 16:56:01 -2896.184583* 0.0112 FIRE: 36 16:56:01 -2896.184735* 0.0082 FIRE: 37 16:56:01 -2896.184795* 0.0064 FIRE: 38 16:56:01 -2896.184806* 0.0063 FIRE: 39 16:56:01 -2896.184828* 0.0061 FIRE: 40 16:56:01 -2896.184858* 0.0058 FIRE: 41 16:56:01 -2896.184895* 0.0054 FIRE: 42 16:56:01 -2896.184936* 0.0050 FIRE: 43 16:56:01 -2896.184978* 0.0045 FIRE: 44 16:56:01 -2896.185019* 0.0040 FIRE: 45 16:56:02 -2896.185061* 0.0033 FIRE: 46 16:56:02 -2896.185100* 0.0026 FIRE: 47 16:56:02 -2896.185134* 0.0024 FIRE: 48 16:56:02 -2896.185160* 0.0030 FIRE: 49 16:56:02 -2896.185181* 0.0033 FIRE: 50 16:56:02 -2896.185200* 0.0031 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.905290 Iterations: 236 Function evaluations: 477 Current VFE: 0.9052904679974745 Energy of Supercell: -2900.4479986361075 Unrelaxed Cell Volume: 14317.039471345983 Current Relaxed Cell Volume: 14311.612806104824 Current Relaxation Volume: 5.426665241158844 Current Cell: [[2.42789282e+01 0.00000000e+00 0.00000000e+00] [4.22655141e-05 2.42789292e+01 0.00000000e+00] [1.16673242e-05 1.02219511e-04 2.42789298e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:38 -2896.185708* 0.0034 FIRE: 1 16:56:38 -2896.185714* 0.0032 FIRE: 2 16:56:38 -2896.185726* 0.0027 FIRE: 3 16:56:38 -2896.185740* 0.0022 FIRE: 4 16:56:38 -2896.185754* 0.0015 FIRE: 5 16:56:38 -2896.185767* 0.0012 FIRE: 6 16:56:38 -2896.185778* 0.0014 FIRE: 7 16:56:38 -2896.185787* 0.0015 FIRE: 8 16:56:38 -2896.185797* 0.0016 FIRE: 9 16:56:38 -2896.185809* 0.0015 FIRE: 10 16:56:38 -2896.185824* 0.0012 FIRE: 11 16:56:38 -2896.185840* 0.0007 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.905158 Iterations: 294 Function evaluations: 557 Current VFE: 0.9051583524137641 Energy of Supercell: -2900.4479986361075 Unrelaxed Cell Volume: 14317.039471345983 Current Relaxed Cell Volume: 14311.595269614281 Current Relaxation Volume: 5.444201731701469 Current Cell: [[2.42789183e+01 0.00000000e+00 0.00000000e+00] [1.21988051e-05 2.42789197e+01 0.00000000e+00] [3.26692782e-05 4.17243260e-06 2.42789194e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:01 -2896.185840* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.905158 Iterations: 225 Function evaluations: 443 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:31 -2896.185840* 0.0007 FIRE: 1 16:57:31 -2896.185841* 0.0007 FIRE: 2 16:57:31 -2896.185843* 0.0007 FIRE: 3 16:57:31 -2896.185845* 0.0006 FIRE: 4 16:57:31 -2896.185847* 0.0006 FIRE: 5 16:57:31 -2896.185849* 0.0005 FIRE: 6 16:57:32 -2896.185851* 0.0004 FIRE: 7 16:57:32 -2896.185853* 0.0005 FIRE: 8 16:57:32 -2896.185855* 0.0006 FIRE: 9 16:57:32 -2896.185857* 0.0006 FIRE: 10 16:57:32 -2896.185860* 0.0005 FIRE: 11 16:57:32 -2896.185863* 0.0003 FIRE: 12 16:57:32 -2896.185865* 0.0002 FIRE: 13 16:57:32 -2896.185867* 0.0003 FIRE: 14 16:57:32 -2896.185867* 0.0004 FIRE: 15 16:57:32 -2896.185867* 0.0004 FIRE: 16 16:57:32 -2896.185867* 0.0003 FIRE: 17 16:57:32 -2896.185867* 0.0002 FIRE: 18 16:57:32 -2896.185868* 0.0002 FIRE: 19 16:57:32 -2896.185868* 0.0001 FIRE: 20 16:57:32 -2896.185868* 0.0000 Optimization terminated successfully. Current function value: 0.905131 Iterations: 210 Function evaluations: 481 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9051309506844518 Vacancy Formation Energy (unrelaxed): 1.3838304902274103 Unrelaxed Cell Volume: 14317.039471345983 Relaxed Cell Volume: 14311.595269614281 Relaxation Volume: 5.444201731701469 Relaxed Cell Vector: [24.27891486752466, 1.4543688151428068e-05, 24.2789145858843, 1.441034633576455e-06, 6.389937022407969e-06, 24.27891533066082] Unrelaxed Cell Vector: [24.28199735283851, 0.0, 24.28199735283851, 0.0, 0.0, 24.28199735283851] Relaxed Cell: [[2.42789149e+01 0.00000000e+00 0.00000000e+00] [1.45436882e-05 2.42789146e+01 0.00000000e+00] [1.44103463e-06 6.38993702e-06 2.42789153e+01]] Unrelaxed Cell: [[24.28199735 0. 0. ] [ 0. 24.28199735 0. ] [ 0. 0. 24.28199735]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.383830490229684, 1.3838304902287746, 1.3838304902274103] Formation Energy By Size: [0.9059457159969497, 0.9050522780764823, 0.9051309506844518] Relaxation Volume By Size: [5.465684403071464, 5.453330517237191, 5.444201731701469] [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: [1.38383049 1.38383049] Fitting Results: (array([1.38383049e+00, 1.19306428e-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: [0.90594572 0.90505228] Fitting Results: (array([0.9041149 , 0.11717219]), 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: [5.4656844 5.45333052] Fitting Results: (array([5.44036906, 1.62018175]), 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: [1.38383049 1.38383049] Fitting Results: (array([1.38383049e+00, 4.04731877e-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: [0.90505228 0.90513095] Fitting Results: (array([ 0.90523902, -0.02334242]), 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: [5.45333052 5.44420173] Fitting Results: (array([5.43166219, 2.70854076]), 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: [1.38383049 1.38383049 1.38383049] Fitting Results: (array([1.38383049e+00, 1.91862517e-10]), array([2.82777043e-25]), 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: [0.90594572 0.90505228 0.90513095] Fitting Results: (array([0.9046093 , 0.08143961]), array([6.84880955e-08]), 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: [5.4656844 5.45333052 5.44420173] Fitting Results: (array([5.43653968, 1.8969492 ]), array([4.1088141e-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: [1.38383049 1.38383049 1.38383049] Fitting Results: (array([ 1.38383049e+00, 1.64309087e-09, -5.03815500e-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: [0.90594572 0.90505228 0.90513095] Fitting Results: (array([ 0.90614724, -0.63276265, 2.47945936]), 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: [5.4656844 5.45333052 5.44420173] Fitting Results: (array([ 5.4246275 , 7.42881868, -19.20470746]), 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: [1.38383049 1.38383049 1.38383049] Fitting Results: (array([ 1.38383049e+00, 9.57828703e-10, -9.73878479e-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: [0.90594572 0.90505228 0.90513095] Fitting Results: (array([ 0.90588274, -0.29552021, 4.79281029]), 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: [5.4656844 5.45333052 5.44420173] Fitting Results: (array([ 5.42667622, 4.81669984, -37.12281836]), 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: [1.38383049 1.38383049 1.38383049] Fitting Results: (array([ 1.38383049e+00, 7.32731998e-10, -2.59672611e-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: [0.90594572 0.90505228 0.90513095] Fitting Results: (array([ 0.90571233, -0.18474194, 12.77943386]), 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: [5.4656844 5.45333052 5.44420173] Fitting Results: (array([ 5.42799614, 3.9586643 , -98.98338827]), 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: [[1.3838304902278193, 1.3838304902255367], [1.3838304902268157], [1.3838304902236913], [1.3838304902242289], [1.3838304902245744]] Formation Energy Fits By Size: [[0.9041149005861552, 0.905239017453641], [0.9046092995666171], [0.9061472443267088], [0.9058827404475246], [0.9057123298188977]] Relaxation Volume Fits By Size: [[5.440369063247132, 5.431662191130421], [5.436539684984053], [5.4246274997513595], [5.426676220411148], [5.427996139712858]] [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" 1.3838304902255367 "source-unit" "eV" "source-std-uncert-value" 2.7401729312259765e-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" 4.0469995588064185 "source-unit" "angstrom" } "host-b" { "source-value" 4.0469995588064185 "source-unit" "angstrom" } "host-c" { "source-value" 4.0469995588064185 "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" 3.3569999984214602 "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" 4.0469995588064185 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0469995588064185 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0469995588064185 "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" 0.905239017453641 "source-unit" "eV" "source-std-uncert-value" 0.0009086401420429377 } "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" 4.0469995588064185 "source-unit" "angstrom" } "host-b" { "source-value" 4.0469995588064185 "source-unit" "angstrom" } "host-c" { "source-value" 4.0469995588064185 "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" 3.3569999984214602 "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" 4.0469995588064185 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0469995588064185 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0469995588064185 "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" 5.431662191130421 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010240284644510694 } "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" 4.0469995588064185 "source-unit" "angstrom" } "host-b" { "source-value" 4.0469995588064185 "source-unit" "angstrom" } "host-c" { "source-value" 4.0469995588064185 "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" ] } } ]