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 MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 [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: -859.3919995959385 Energy of Unrelaxed Cell With Vacancy: -859.3919995959385 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:17 -854.651169* 0.5729 FIRE: 1 16:46:17 -854.696852* 0.5400 FIRE: 2 16:46:17 -854.776172* 0.4766 FIRE: 3 16:46:17 -854.869125* 0.3869 FIRE: 4 16:46:17 -854.954356* 0.2771 FIRE: 5 16:46:17 -855.015991* 0.1549 FIRE: 6 16:46:17 -855.048713* 0.1333 FIRE: 7 16:46:17 -855.058355* 0.1295 FIRE: 8 16:46:17 -855.060129* 0.1277 FIRE: 9 16:46:17 -855.063534* 0.1242 FIRE: 10 16:46:17 -855.068296* 0.1189 FIRE: 11 16:46:17 -855.074040* 0.1121 FIRE: 12 16:46:17 -855.080325* 0.1037 FIRE: 13 16:46:17 -855.086689* 0.0941 FIRE: 14 16:46:17 -855.092697* 0.0833 FIRE: 15 16:46:17 -855.098497* 0.0704 FIRE: 16 16:46:17 -855.103528* 0.0553 FIRE: 17 16:46:17 -855.107331* 0.0428 FIRE: 18 16:46:17 -855.109859* 0.0596 FIRE: 19 16:46:17 -855.111628* 0.0713 FIRE: 20 16:46:17 -855.113473* 0.0757 FIRE: 21 16:46:17 -855.116060* 0.0706 FIRE: 22 16:46:17 -855.119371* 0.0546 FIRE: 23 16:46:17 -855.122403* 0.0276 FIRE: 24 16:46:17 -855.123555* 0.0195 FIRE: 25 16:46:17 -855.123710* 0.0193 FIRE: 26 16:46:17 -855.124001* 0.0189 FIRE: 27 16:46:17 -855.124395* 0.0182 FIRE: 28 16:46:17 -855.124848* 0.0173 FIRE: 29 16:46:17 -855.125312* 0.0160 FIRE: 30 16:46:17 -855.125747* 0.0145 FIRE: 31 16:46:17 -855.126121* 0.0127 FIRE: 32 16:46:17 -855.126446* 0.0102 FIRE: 33 16:46:17 -855.126702* 0.0124 FIRE: 34 16:46:17 -855.126882* 0.0131 FIRE: 35 16:46:17 -855.126987* 0.0120 FIRE: 36 16:46:17 -855.127015* 0.0089 FIRE: 37 16:46:17 -855.127024* 0.0087 FIRE: 38 16:46:17 -855.127042* 0.0084 FIRE: 39 16:46:17 -855.127068* 0.0079 FIRE: 40 16:46:17 -855.127098* 0.0072 FIRE: 41 16:46:17 -855.127131* 0.0064 FIRE: 42 16:46:17 -855.127165* 0.0056 FIRE: 43 16:46:18 -855.127196* 0.0046 FIRE: 44 16:46:18 -855.127226* 0.0034 FIRE: 45 16:46:18 -855.127251* 0.0025 FIRE: 46 16:46:18 -855.127268* 0.0016 FIRE: 47 16:46:18 -855.127274* 0.0017 FIRE: 48 16:46:18 -855.127274* 0.0016 FIRE: 49 16:46:18 -855.127275* 0.0016 FIRE: 50 16:46:18 -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: 286 Function evaluations: 551 Current VFE: 0.9060038066232892 Energy of Supercell: -859.3919995959385 Unrelaxed Cell Volume: 4242.0857692877 Current Relaxed Cell Volume: 4236.635266259705 Current Relaxation Volume: 5.4505030279951825 Current Cell: [[1.61810628e+01 0.00000000e+00 0.00000000e+00] [6.05603844e-05 1.61810624e+01 0.00000000e+00] [4.00758711e-05 3.80469063e-05 1.61810613e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:22 -855.128996* 0.0021 FIRE: 1 16:46:22 -855.128999* 0.0020 FIRE: 2 16:46:22 -855.129004* 0.0019 FIRE: 3 16:46:22 -855.129010* 0.0017 FIRE: 4 16:46:22 -855.129016* 0.0014 FIRE: 5 16:46:22 -855.129022* 0.0014 FIRE: 6 16:46:22 -855.129027* 0.0017 FIRE: 7 16:46:22 -855.129031* 0.0018 FIRE: 8 16:46:22 -855.129036* 0.0017 FIRE: 9 16:46:22 -855.129041* 0.0014 FIRE: 10 16:46:22 -855.129046* 0.0009 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.905954 Iterations: 356 Function evaluations: 638 Current VFE: 0.9059535731995538 Energy of Supercell: -859.3919995959385 Unrelaxed Cell Volume: 4242.0857692877 Current Relaxed Cell Volume: 4236.62000518727 Current Relaxation Volume: 5.465764100429624 Current Cell: [[ 1.61810425e+01 0.00000000e+00 0.00000000e+00] [ 2.74262812e-06 1.61810429e+01 0.00000000e+00] [-4.39988570e-06 3.05831084e-06 1.61810427e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:27 -855.129046* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.905954 Iterations: 115 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:29 -855.129046* 0.0009 FIRE: 1 16:46:29 -855.129046* 0.0009 FIRE: 2 16:46:29 -855.129047* 0.0008 FIRE: 3 16:46:29 -855.129048* 0.0007 FIRE: 4 16:46:29 -855.129049* 0.0006 FIRE: 5 16:46:29 -855.129050* 0.0005 FIRE: 6 16:46:29 -855.129050* 0.0003 FIRE: 7 16:46:29 -855.129051* 0.0003 FIRE: 8 16:46:29 -855.129051* 0.0004 FIRE: 9 16:46:29 -855.129052* 0.0005 FIRE: 10 16:46:29 -855.129053* 0.0005 FIRE: 11 16:46:29 -855.129053* 0.0003 FIRE: 12 16:46:29 -855.129054* 0.0002 FIRE: 13 16:46:29 -855.129054* 0.0002 FIRE: 14 16:46:29 -855.129054* 0.0002 FIRE: 15 16:46:29 -855.129054* 0.0002 FIRE: 16 16:46:29 -855.129054* 0.0002 FIRE: 17 16:46:29 -855.129054* 0.0001 FIRE: 18 16:46:29 -855.129054* 0.0001 FIRE: 19 16:46:29 -855.129054* 0.0001 FIRE: 20 16:46:29 -855.129054* 0.0001 Optimization terminated successfully. Current function value: 0.905946 Iterations: 189 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.9059457160498141 Vacancy Formation Energy (unrelaxed): 1.383830490229002 Unrelaxed Cell Volume: 4242.0857692877 Relaxed Cell Volume: 4236.62000518727 Relaxation Volume: 5.465764100429624 Relaxed Cell Vector: [16.181041497990435, 2.707496048471915e-06, 16.18104178621369, -4.4605757432144085e-06, 3.119518662264509e-06, 16.181041389309385] 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] [ 2.70749605e-06 1.61810418e+01 0.00000000e+00] [-4.46057574e-06 3.11951866e-06 1.61810414e+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: -1678.4999992108253 Energy of Unrelaxed Cell With Vacancy: -1678.4999992108253 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:32 -1673.759169* 0.5729 FIRE: 1 16:46:32 -1673.804852* 0.5400 FIRE: 2 16:46:32 -1673.884172* 0.4766 FIRE: 3 16:46:32 -1673.977129* 0.3869 FIRE: 4 16:46:32 -1674.062371* 0.2771 FIRE: 5 16:46:32 -1674.124030* 0.1549 FIRE: 6 16:46:32 -1674.156781* 0.1334 FIRE: 7 16:46:32 -1674.166439* 0.1296 FIRE: 8 16:46:32 -1674.168212* 0.1278 FIRE: 9 16:46:32 -1674.171616* 0.1243 FIRE: 10 16:46:32 -1674.176379* 0.1190 FIRE: 11 16:46:32 -1674.182128* 0.1121 FIRE: 12 16:46:33 -1674.188425* 0.1038 FIRE: 13 16:46:33 -1674.194810* 0.0941 FIRE: 14 16:46:33 -1674.200855* 0.0833 FIRE: 15 16:46:33 -1674.206720* 0.0704 FIRE: 16 16:46:33 -1674.211857* 0.0554 FIRE: 17 16:46:33 -1674.215826* 0.0427 FIRE: 18 16:46:33 -1674.218585* 0.0595 FIRE: 19 16:46:33 -1674.220635* 0.0714 FIRE: 20 16:46:33 -1674.222775* 0.0759 FIRE: 21 16:46:33 -1674.225616* 0.0709 FIRE: 22 16:46:33 -1674.229065* 0.0550 FIRE: 23 16:46:33 -1674.232032* 0.0278 FIRE: 24 16:46:33 -1674.232891* 0.0148 FIRE: 25 16:46:33 -1674.233041* 0.0146 FIRE: 26 16:46:33 -1674.233323* 0.0144 FIRE: 27 16:46:33 -1674.233704* 0.0140 FIRE: 28 16:46:33 -1674.234141* 0.0135 FIRE: 29 16:46:33 -1674.234590* 0.0128 FIRE: 30 16:46:33 -1674.235012* 0.0118 FIRE: 31 16:46:33 -1674.235379* 0.0106 FIRE: 32 16:46:33 -1674.235710* 0.0099 FIRE: 33 16:46:33 -1674.235991* 0.0117 FIRE: 34 16:46:33 -1674.236226* 0.0123 FIRE: 35 16:46:33 -1674.236421* 0.0112 FIRE: 36 16:46:33 -1674.236566* 0.0082 FIRE: 37 16:46:33 -1674.236633* 0.0066 FIRE: 38 16:46:33 -1674.236643* 0.0065 FIRE: 39 16:46:33 -1674.236662* 0.0062 FIRE: 40 16:46:33 -1674.236689* 0.0058 FIRE: 41 16:46:33 -1674.236722* 0.0053 FIRE: 42 16:46:33 -1674.236759* 0.0047 FIRE: 43 16:46:33 -1674.236797* 0.0041 FIRE: 44 16:46:33 -1674.236833* 0.0035 FIRE: 45 16:46:33 -1674.236869* 0.0029 FIRE: 46 16:46:33 -1674.236901* 0.0022 FIRE: 47 16:46:33 -1674.236928* 0.0022 FIRE: 48 16:46:33 -1674.236947* 0.0027 FIRE: 49 16:46:33 -1674.236959* 0.0029 FIRE: 50 16:46:33 -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: 440 Function evaluations: 773 Current VFE: 0.9051502961401638 Energy of Supercell: -1678.4999992108253 Unrelaxed Cell Volume: 8285.32376814003 Current Relaxed Cell Volume: 8279.888286448047 Current Relaxation Volume: 5.435481691982204 Current Cell: [[ 2.02305736e+01 0.00000000e+00 0.00000000e+00] [ 1.05048548e-07 2.02305708e+01 0.00000000e+00] [-7.38761992e-06 1.25932878e-06 2.02305711e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:43 -1674.237849* 0.0032 FIRE: 1 16:46:43 -1674.237854* 0.0030 FIRE: 2 16:46:43 -1674.237864* 0.0026 FIRE: 3 16:46:43 -1674.237875* 0.0021 FIRE: 4 16:46:43 -1674.237886* 0.0014 FIRE: 5 16:46:43 -1674.237896* 0.0012 FIRE: 6 16:46:43 -1674.237902* 0.0013 FIRE: 7 16:46:43 -1674.237907* 0.0014 FIRE: 8 16:46:43 -1674.237912* 0.0014 FIRE: 9 16:46:43 -1674.237918* 0.0014 FIRE: 10 16:46:43 -1674.237926* 0.0014 FIRE: 11 16:46:43 -1674.237935* 0.0010 FIRE: 12 16:46:43 -1674.237943* 0.0005 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.905057 Iterations: 148 Function evaluations: 338 Current VFE: 0.9050566637110933 Energy of Supercell: -1678.4999992108253 Unrelaxed Cell Volume: 8285.32376814003 Current Relaxed Cell Volume: 8279.871108857198 Current Relaxation Volume: 5.452659282831519 Current Cell: [[ 2.02305577e+01 0.00000000e+00 0.00000000e+00] [ 1.06621481e-07 2.02305582e+01 0.00000000e+00] [-7.28163449e-06 1.28509326e-06 2.02305577e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:47 -1674.237943* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.905057 Iterations: 108 Function evaluations: 268 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:51 -1674.237943* 0.0005 FIRE: 1 16:46:51 -1674.237943* 0.0004 FIRE: 2 16:46:51 -1674.237943* 0.0004 FIRE: 3 16:46:51 -1674.237944* 0.0004 FIRE: 4 16:46:51 -1674.237944* 0.0003 FIRE: 5 16:46:51 -1674.237944* 0.0002 FIRE: 6 16:46:51 -1674.237945* 0.0002 FIRE: 7 16:46:51 -1674.237945* 0.0002 FIRE: 8 16:46:51 -1674.237945* 0.0002 FIRE: 9 16:46:51 -1674.237946* 0.0002 FIRE: 10 16:46:51 -1674.237946* 0.0002 FIRE: 11 16:46:51 -1674.237946* 0.0002 FIRE: 12 16:46:51 -1674.237947* 0.0001 FIRE: 13 16:46:51 -1674.237947* 0.0001 FIRE: 14 16:46:51 -1674.237947* 0.0001 FIRE: 15 16:46:51 -1674.237947* 0.0001 FIRE: 16 16:46:51 -1674.237947* 0.0001 FIRE: 17 16:46:51 -1674.237947* 0.0001 FIRE: 18 16:46:51 -1674.237947* 0.0001 FIRE: 19 16:46:51 -1674.237947* 0.0000 FIRE: 20 16:46:51 -1674.237947* 0.0000 Optimization terminated successfully. Current function value: 0.905052 Iterations: 175 Function evaluations: 413 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9050522779689345 Vacancy Formation Energy (unrelaxed): 1.3838304902285472 Unrelaxed Cell Volume: 8285.32376814003 Relaxed Cell Volume: 8279.871108857198 Relaxation Volume: 5.452659282831519 Relaxed Cell Vector: [20.23055491747872, 1.0981427904767578e-07, 20.23055576234623, -7.229347131857445e-06, 1.3002419651141728e-06, 20.230555215107763] Unrelaxed Cell Vector: [20.234997794032093, 0.0, 20.234997794032093, 0.0, 0.0, 20.234997794032093] Relaxed Cell: [[ 2.02305549e+01 0.00000000e+00 0.00000000e+00] [ 1.09814279e-07 2.02305558e+01 0.00000000e+00] [-7.22934713e-06 1.30024197e-06 2.02305552e+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: -2900.447998636202 Energy of Unrelaxed Cell With Vacancy: -2900.447998636202 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:56 -2895.707168* 0.5729 FIRE: 1 16:46:56 -2895.752851* 0.5400 FIRE: 2 16:46:56 -2895.832172* 0.4766 FIRE: 3 16:46:56 -2895.925128* 0.3869 FIRE: 4 16:46:56 -2896.010371* 0.2771 FIRE: 5 16:46:56 -2896.072030* 0.1549 FIRE: 6 16:46:56 -2896.104784* 0.1334 FIRE: 7 16:46:56 -2896.114445* 0.1296 FIRE: 8 16:46:57 -2896.116219* 0.1278 FIRE: 9 16:46:57 -2896.119623* 0.1243 FIRE: 10 16:46:57 -2896.124387* 0.1190 FIRE: 11 16:46:57 -2896.130136* 0.1122 FIRE: 12 16:46:57 -2896.136433* 0.1038 FIRE: 13 16:46:57 -2896.142818* 0.0941 FIRE: 14 16:46:57 -2896.148863* 0.0833 FIRE: 15 16:46:57 -2896.154726* 0.0704 FIRE: 16 16:46:57 -2896.159860* 0.0554 FIRE: 17 16:46:57 -2896.163822* 0.0427 FIRE: 18 16:46:57 -2896.166567* 0.0595 FIRE: 19 16:46:57 -2896.168593* 0.0714 FIRE: 20 16:46:57 -2896.170695* 0.0759 FIRE: 21 16:46:57 -2896.173483* 0.0709 FIRE: 22 16:46:57 -2896.176867* 0.0549 FIRE: 23 16:46:57 -2896.179786* 0.0278 FIRE: 24 16:46:57 -2896.180678* 0.0152 FIRE: 25 16:46:57 -2896.180838* 0.0150 FIRE: 26 16:46:57 -2896.181141* 0.0148 FIRE: 27 16:46:57 -2896.181551* 0.0144 FIRE: 28 16:46:57 -2896.182025* 0.0138 FIRE: 29 16:46:57 -2896.182516* 0.0130 FIRE: 30 16:46:57 -2896.182982* 0.0121 FIRE: 31 16:46:57 -2896.183394* 0.0108 FIRE: 32 16:46:57 -2896.183771* 0.0099 FIRE: 33 16:46:57 -2896.184096* 0.0118 FIRE: 34 16:46:57 -2896.184366* 0.0124 FIRE: 35 16:46:57 -2896.184583* 0.0112 FIRE: 36 16:46:57 -2896.184735* 0.0082 FIRE: 37 16:46:57 -2896.184795* 0.0064 FIRE: 38 16:46:57 -2896.184806* 0.0063 FIRE: 39 16:46:57 -2896.184828* 0.0061 FIRE: 40 16:46:57 -2896.184858* 0.0058 FIRE: 41 16:46:57 -2896.184895* 0.0054 FIRE: 42 16:46:57 -2896.184936* 0.0050 FIRE: 43 16:46:57 -2896.184978* 0.0045 FIRE: 44 16:46:57 -2896.185019* 0.0040 FIRE: 45 16:46:57 -2896.185061* 0.0033 FIRE: 46 16:46:57 -2896.185100* 0.0026 FIRE: 47 16:46:57 -2896.185134* 0.0024 FIRE: 48 16:46:57 -2896.185160* 0.0030 FIRE: 49 16:46:57 -2896.185181* 0.0033 FIRE: 50 16:46:57 -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: 235 Function evaluations: 478 Current VFE: 0.9052904666227732 Energy of Supercell: -2900.447998636202 Unrelaxed Cell Volume: 14317.039471345983 Current Relaxed Cell Volume: 14311.613355543597 Current Relaxation Volume: 5.426115802385539 Current Cell: [[2.42789296e+01 0.00000000e+00 0.00000000e+00] [1.55966792e-05 2.42789301e+01 0.00000000e+00] [3.74802349e-05 1.00066080e-04 2.42789284e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:47:07 -2896.185708* 0.0034 FIRE: 1 16:47:07 -2896.185714* 0.0032 FIRE: 2 16:47:07 -2896.185726* 0.0027 FIRE: 3 16:47:07 -2896.185740* 0.0022 FIRE: 4 16:47:07 -2896.185754* 0.0015 FIRE: 5 16:47:07 -2896.185767* 0.0012 FIRE: 6 16:47:07 -2896.185778* 0.0014 FIRE: 7 16:47:07 -2896.185787* 0.0015 FIRE: 8 16:47:07 -2896.185797* 0.0016 FIRE: 9 16:47:07 -2896.185809* 0.0015 FIRE: 10 16:47:07 -2896.185824* 0.0012 FIRE: 11 16:47:07 -2896.185840* 0.0007 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.905158 Iterations: 260 Function evaluations: 502 Current VFE: 0.9051583512064099 Energy of Supercell: -2900.447998636202 Unrelaxed Cell Volume: 14317.039471345983 Current Relaxed Cell Volume: 14311.595586350266 Current Relaxation Volume: 5.443884995716871 Current Cell: [[2.42789192e+01 0.00000000e+00 0.00000000e+00] [2.35587529e-05 2.42789190e+01 0.00000000e+00] [2.01796125e-06 2.15400414e-06 2.42789197e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:47:17 -2896.185840* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.905158 Iterations: 162 Function evaluations: 354 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:47:23 -2896.185840* 0.0007 FIRE: 1 16:47:23 -2896.185841* 0.0007 FIRE: 2 16:47:23 -2896.185843* 0.0007 FIRE: 3 16:47:23 -2896.185845* 0.0006 FIRE: 4 16:47:23 -2896.185847* 0.0006 FIRE: 5 16:47:24 -2896.185849* 0.0005 FIRE: 6 16:47:24 -2896.185851* 0.0004 FIRE: 7 16:47:24 -2896.185853* 0.0005 FIRE: 8 16:47:24 -2896.185855* 0.0006 FIRE: 9 16:47:24 -2896.185857* 0.0006 FIRE: 10 16:47:24 -2896.185860* 0.0005 FIRE: 11 16:47:24 -2896.185863* 0.0003 FIRE: 12 16:47:24 -2896.185865* 0.0002 FIRE: 13 16:47:24 -2896.185867* 0.0003 FIRE: 14 16:47:24 -2896.185867* 0.0004 FIRE: 15 16:47:24 -2896.185867* 0.0004 FIRE: 16 16:47:24 -2896.185867* 0.0003 FIRE: 17 16:47:24 -2896.185867* 0.0002 FIRE: 18 16:47:24 -2896.185868* 0.0002 FIRE: 19 16:47:24 -2896.185868* 0.0001 FIRE: 20 16:47:24 -2896.185868* 0.0000 Optimization terminated successfully. Current function value: 0.905131 Iterations: 230 Function evaluations: 508 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9051309502792719 Vacancy Formation Energy (unrelaxed): 1.3838304902301388 Unrelaxed Cell Volume: 14317.039471345983 Relaxed Cell Volume: 14311.595586350266 Relaxation Volume: 5.443884995716871 Relaxed Cell Vector: [24.278915527454938, 3.363192153025783e-07, 24.27891474176515, 2.8073294456289857e-06, 2.9882853532238953e-06, 24.278914873905627] Unrelaxed Cell Vector: [24.28199735283851, 0.0, 24.28199735283851, 0.0, 0.0, 24.28199735283851] Relaxed Cell: [[2.42789155e+01 0.00000000e+00 0.00000000e+00] [3.36319215e-07 2.42789147e+01 0.00000000e+00] [2.80732945e-06 2.98828535e-06 2.42789149e+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: [1.383830490229002, 1.3838304902285472, 1.3838304902301388] Formation Energy By Size: [0.9059457160498141, 0.9050522779689345, 0.9051309502792719] Relaxation Volume By Size: [5.465764100429624, 5.452659282831519, 5.443884995716871] [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, 5.96326189e-11]), 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 , 0.11717221]), 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: [5.4657641 5.45265928] Fitting Results: (array([5.43890997, 1.7186646 ]), 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, -4.72187189e-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, -0.02334233]), 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: [5.45265928 5.443885 ] Fitting Results: (array([5.4318324 , 2.60335991]), 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, -7.55856692e-11]), array([9.81433029e-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 , 0.08143965]), array([6.84880299e-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: [5.4657641 5.45265928 5.443885 ] Fitting Results: (array([5.43579718, 1.94364079]), array([2.71493593e-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, -2.77919548e-09, 9.38598347e-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, -0.63276227, 2.47945818]), 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: [5.4657641 5.45265928 5.443885 ] Fitting Results: (array([ 5.42611411, 6.4403362 , -15.61094675]), 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, -1.50256554e-09, 1.81431641e-08]), 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, -0.29551999, 4.792808 ]), 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: [5.4657641 5.45265928 5.443885 ] Fitting Results: (array([ 5.42777945, 4.31702096, -30.17605667]), 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, -1.08321486e-09, 4.83764956e-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, -0.18474177, 12.77942774]), 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: [5.4657641 5.45265928 5.443885 ] Fitting Results: (array([ 5.42885238, 3.61954888, -80.46071031]), 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: [[1.3838304902280691, 1.383830490232325], [1.3838304902299412], [1.3838304902357637], [1.3838304902347627], [1.3838304902341168]] Formation Energy Fits By Size: [[0.9041149003103063, 0.9052390166396255], [0.9046092990540766], [0.9061472430778831], [0.9058827393253293], [0.9057123287782858]] Relaxation Volume Fits By Size: [[5.438909966007273, 5.431832403526421], [5.435797176068882], [5.426114108012088], [5.427779453302694], [5.428852377218691]] [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" 1.383830490232325 "source-unit" "eV" "source-std-uncert-value" 2.7400927137932954e-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" 3.356999998421456 "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" 0.9052390166396255 "source-unit" "eV" "source-std-uncert-value" 0.000908639683239798 } "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" 3.356999998421456 "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" 5.431832403526421 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009468393716882574 } "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" ] } } ]