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: Cu fcc EAM_Dynamo_ZhouJohnsonWadley_2004_CuTa__MO_547744193826_000 [3.614939033985138] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45975614 0. 0. ] [ 0. 14.45975614 0. ] [ 0. 0. 14.45975614]] Unrelaxed Cell Vector: [14.459756135940552, 0.0, 14.459756135940552, 0.0, 0.0, 14.459756135940552] Unrelaxed Cell Energy: -906.2385347401107 Energy of Unrelaxed Cell With Vacancy: -906.2385347401107 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:32 -901.301711* 0.3549 FIRE: 1 19:09:32 -901.317099* 0.3270 FIRE: 2 19:09:32 -901.342965* 0.2727 FIRE: 3 19:09:32 -901.371271* 0.1964 FIRE: 4 19:09:32 -901.393789* 0.1048 FIRE: 5 19:09:32 -901.405438* 0.0728 FIRE: 6 19:09:32 -901.406891* 0.0768 FIRE: 7 19:09:32 -901.407470* 0.0741 FIRE: 8 19:09:32 -901.408567* 0.0690 FIRE: 9 19:09:32 -901.410064* 0.0614 FIRE: 10 19:09:32 -901.411802* 0.0518 FIRE: 11 19:09:32 -901.413603* 0.0450 FIRE: 12 19:09:32 -901.415290* 0.0374 FIRE: 13 19:09:32 -901.416713* 0.0291 FIRE: 14 19:09:32 -901.417864* 0.0195 FIRE: 15 19:09:32 -901.418601* 0.0180 FIRE: 16 19:09:32 -901.418934* 0.0323 FIRE: 17 19:09:32 -901.419048* 0.0430 FIRE: 18 19:09:32 -901.419102* 0.0423 FIRE: 19 19:09:32 -901.419207* 0.0411 FIRE: 20 19:09:32 -901.419356* 0.0393 FIRE: 21 19:09:32 -901.419541* 0.0369 FIRE: 22 19:09:32 -901.419750* 0.0340 FIRE: 23 19:09:32 -901.419971* 0.0306 FIRE: 24 19:09:32 -901.420193* 0.0269 FIRE: 25 19:09:32 -901.420423* 0.0223 FIRE: 26 19:09:32 -901.420645* 0.0170 FIRE: 27 19:09:32 -901.420837* 0.0108 FIRE: 28 19:09:32 -901.420979* 0.0077 FIRE: 29 19:09:32 -901.421068* 0.0098 FIRE: 30 19:09:32 -901.421122* 0.0118 FIRE: 31 19:09:32 -901.421179* 0.0127 FIRE: 32 19:09:32 -901.421272* 0.0151 FIRE: 33 19:09:33 -901.421412* 0.0152 FIRE: 34 19:09:33 -901.421567* 0.0124 FIRE: 35 19:09:33 -901.421657* 0.0069 FIRE: 36 19:09:33 -901.421606* 0.0055 FIRE: 37 19:09:33 -901.421611* 0.0053 FIRE: 38 19:09:33 -901.421621* 0.0050 FIRE: 39 19:09:33 -901.421634* 0.0045 FIRE: 40 19:09:33 -901.421649* 0.0040 FIRE: 41 19:09:33 -901.421663* 0.0033 FIRE: 42 19:09:33 -901.421675* 0.0025 FIRE: 43 19:09:33 -901.421683* 0.0020 FIRE: 44 19:09:33 -901.421689* 0.0023 FIRE: 45 19:09:33 -901.421694* 0.0024 FIRE: 46 19:09:33 -901.421697* 0.0022 FIRE: 47 19:09:33 -901.421702* 0.0021 FIRE: 48 19:09:33 -901.421708* 0.0019 FIRE: 49 19:09:33 -901.421714* 0.0014 FIRE: 50 19:09:33 -901.421714* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275113 Iterations: 282 Function evaluations: 544 Current VFE: 1.2751130246070943 Energy of Supercell: -906.2385347401107 Unrelaxed Cell Volume: 3023.3115688006633 Current Relaxed Cell Volume: 3019.8501650553944 Current Relaxation Volume: 3.4614037452688535 Current Cell: [[ 1.44542353e+01 0.00000000e+00 0.00000000e+00] [-2.25859655e-05 1.44542356e+01 0.00000000e+00] [ 3.75943368e-05 9.62759917e-05 1.44542362e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:40 -901.423427* 0.0013 FIRE: 1 19:09:40 -901.423428* 0.0012 FIRE: 2 19:09:40 -901.423429* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275112 Iterations: 257 Function evaluations: 507 Current VFE: 1.2751117714308293 Energy of Supercell: -906.2385347401107 Unrelaxed Cell Volume: 3023.3115688006633 Current Relaxed Cell Volume: 3019.8499872420152 Current Relaxation Volume: 3.4615815586480494 Current Cell: [[ 1.44542355e+01 0.00000000e+00 0.00000000e+00] [-9.38261841e-08 1.44542350e+01 0.00000000e+00] [-2.98851195e-08 1.30254026e-06 1.44542356e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:52 -901.423429* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275112 Iterations: 94 Function evaluations: 255 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:58 -901.423429* 0.0009 FIRE: 1 19:09:58 -901.423429* 0.0008 FIRE: 2 19:09:58 -901.423429* 0.0007 FIRE: 3 19:09:58 -901.423430* 0.0004 FIRE: 4 19:09:58 -901.423430* 0.0003 FIRE: 5 19:09:58 -901.423430* 0.0002 FIRE: 6 19:09:58 -901.423431* 0.0003 FIRE: 7 19:09:58 -901.423431* 0.0004 FIRE: 8 19:09:58 -901.423431* 0.0004 FIRE: 9 19:09:58 -901.423431* 0.0004 FIRE: 10 19:09:58 -901.423431* 0.0003 FIRE: 11 19:09:58 -901.423431* 0.0003 FIRE: 12 19:09:58 -901.423431* 0.0003 FIRE: 13 19:09:58 -901.423431* 0.0002 FIRE: 14 19:09:58 -901.423431* 0.0002 FIRE: 15 19:09:58 -901.423431* 0.0001 FIRE: 16 19:09:58 -901.423431* 0.0001 FIRE: 17 19:09:58 -901.423431* 0.0001 FIRE: 18 19:09:58 -901.423431* 0.0001 FIRE: 19 19:09:58 -901.423431* 0.0001 FIRE: 20 19:09:58 -901.423431* 0.0001 Optimization terminated successfully. Current function value: 1.275110 Iterations: 170 Function evaluations: 413 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.2751095853772085 Vacancy Formation Energy (unrelaxed): 1.3968295557882584 Unrelaxed Cell Volume: 3023.3115688006633 Relaxed Cell Volume: 3019.8499872420152 Relaxation Volume: 3.4615815586480494 Relaxed Cell Vector: [14.454235256811131, -9.61751811096595e-08, 14.45423503060698, -3.060184677876635e-08, 1.2771959946786546e-06, 14.45423405613096] Unrelaxed Cell Vector: [14.459756135940552, 0.0, 14.459756135940552, 0.0, 0.0, 14.459756135940552] Relaxed Cell: [[ 1.44542353e+01 0.00000000e+00 0.00000000e+00] [-9.61751811e-08 1.44542350e+01 0.00000000e+00] [-3.06018468e-08 1.27719599e-06 1.44542341e+01]] Unrelaxed Cell: [[14.45975614 0. 0. ] [ 0. 14.45975614 0. ] [ 0. 0. 14.45975614]] Supercell Size: 5 Unrelaxed Cell: [[18.07469517 0. 0. ] [ 0. 18.07469517 0. ] [ 0. 0. 18.07469517]] Unrelaxed Cell Vector: [18.07469516992569, 0.0, 18.07469516992569, 0.0, 0.0, 18.07469516992569] Unrelaxed Cell Energy: -1769.997138164035 Energy of Unrelaxed Cell With Vacancy: -1769.997138164035 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:03 -1765.060314* 0.3549 FIRE: 1 19:10:03 -1765.075702* 0.3270 FIRE: 2 19:10:03 -1765.101569* 0.2727 FIRE: 3 19:10:03 -1765.129875* 0.1964 FIRE: 4 19:10:03 -1765.152395* 0.1048 FIRE: 5 19:10:03 -1765.164046* 0.0728 FIRE: 6 19:10:03 -1765.165500* 0.0768 FIRE: 7 19:10:03 -1765.166080* 0.0741 FIRE: 8 19:10:03 -1765.167178* 0.0690 FIRE: 9 19:10:03 -1765.168676* 0.0614 FIRE: 10 19:10:03 -1765.170416* 0.0518 FIRE: 11 19:10:03 -1765.172221* 0.0451 FIRE: 12 19:10:03 -1765.173913* 0.0375 FIRE: 13 19:10:03 -1765.175343* 0.0292 FIRE: 14 19:10:03 -1765.176502* 0.0196 FIRE: 15 19:10:03 -1765.177252* 0.0180 FIRE: 16 19:10:03 -1765.177599* 0.0323 FIRE: 17 19:10:03 -1765.177735* 0.0430 FIRE: 18 19:10:03 -1765.177790* 0.0424 FIRE: 19 19:10:03 -1765.177898* 0.0411 FIRE: 20 19:10:03 -1765.178052* 0.0393 FIRE: 21 19:10:03 -1765.178242* 0.0369 FIRE: 22 19:10:03 -1765.178459* 0.0340 FIRE: 23 19:10:03 -1765.178691* 0.0307 FIRE: 24 19:10:03 -1765.178925* 0.0269 FIRE: 25 19:10:03 -1765.179172* 0.0224 FIRE: 26 19:10:03 -1765.179417* 0.0171 FIRE: 27 19:10:04 -1765.179640* 0.0110 FIRE: 28 19:10:04 -1765.179824* 0.0080 FIRE: 29 19:10:04 -1765.179965* 0.0101 FIRE: 30 19:10:04 -1765.180082* 0.0119 FIRE: 31 19:10:04 -1765.180209* 0.0128 FIRE: 32 19:10:04 -1765.180382* 0.0148 FIRE: 33 19:10:04 -1765.180612* 0.0147 FIRE: 34 19:10:04 -1765.180865* 0.0117 FIRE: 35 19:10:04 -1765.181059* 0.0059 FIRE: 36 19:10:04 -1765.181111* 0.0048 FIRE: 37 19:10:04 -1765.181117* 0.0046 FIRE: 38 19:10:04 -1765.181128* 0.0042 FIRE: 39 19:10:04 -1765.181142* 0.0036 FIRE: 40 19:10:04 -1765.181157* 0.0029 FIRE: 41 19:10:04 -1765.181172* 0.0022 FIRE: 42 19:10:04 -1765.181183* 0.0016 FIRE: 43 19:10:04 -1765.181192* 0.0013 FIRE: 44 19:10:04 -1765.181198* 0.0017 FIRE: 45 19:10:04 -1765.181202* 0.0019 FIRE: 46 19:10:04 -1765.181207* 0.0020 FIRE: 47 19:10:04 -1765.181212* 0.0021 FIRE: 48 19:10:04 -1765.181220* 0.0019 FIRE: 49 19:10:04 -1765.181227* 0.0012 FIRE: 50 19:10:04 -1765.181229* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275044 Iterations: 337 Function evaluations: 645 Current VFE: 1.2750442455842403 Energy of Supercell: -1769.997138164035 Unrelaxed Cell Volume: 5904.90540781379 Current Relaxed Cell Volume: 5901.4362821938175 Current Relaxation Volume: 3.4691256199721465 Current Cell: [[ 1.80711557e+01 0.00000000e+00 0.00000000e+00] [-1.68987857e-05 1.80711545e+01 0.00000000e+00] [ 4.26973075e-05 -3.53949442e-05 1.80711544e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:26 -1765.182100* 0.0012 FIRE: 1 19:10:26 -1765.182100* 0.0011 FIRE: 2 19:10:26 -1765.182101* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275043 Iterations: 225 Function evaluations: 456 Current VFE: 1.2750428246213232 Energy of Supercell: -1769.997138164035 Unrelaxed Cell Volume: 5904.90540781379 Current Relaxed Cell Volume: 5901.436710346839 Current Relaxation Volume: 3.468697466950289 Current Cell: [[1.80711545e+01 0.00000000e+00 0.00000000e+00] [3.89226245e-07 1.80711559e+01 0.00000000e+00] [3.77782557e-07 2.64862749e-08 1.80711555e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:36 -1765.182101* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275043 Iterations: 131 Function evaluations: 316 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:42 -1765.182101* 0.0009 FIRE: 1 19:10:42 -1765.182101* 0.0009 FIRE: 2 19:10:42 -1765.182102* 0.0007 FIRE: 3 19:10:42 -1765.182103* 0.0005 FIRE: 4 19:10:42 -1765.182103* 0.0003 FIRE: 5 19:10:42 -1765.182104* 0.0003 FIRE: 6 19:10:42 -1765.182104* 0.0003 FIRE: 7 19:10:42 -1765.182104* 0.0003 FIRE: 8 19:10:42 -1765.182105* 0.0003 FIRE: 9 19:10:42 -1765.182105* 0.0002 FIRE: 10 19:10:42 -1765.182105* 0.0002 FIRE: 11 19:10:42 -1765.182105* 0.0002 FIRE: 12 19:10:42 -1765.182105* 0.0002 FIRE: 13 19:10:42 -1765.182105* 0.0002 FIRE: 14 19:10:42 -1765.182105* 0.0002 FIRE: 15 19:10:42 -1765.182105* 0.0001 FIRE: 16 19:10:42 -1765.182105* 0.0001 FIRE: 17 19:10:42 -1765.182105* 0.0001 FIRE: 18 19:10:42 -1765.182105* 0.0001 FIRE: 19 19:10:42 -1765.182105* 0.0001 FIRE: 20 19:10:42 -1765.182105* 0.0001 Optimization terminated successfully. Current function value: 1.275039 Iterations: 189 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.2750390441049149 Vacancy Formation Energy (unrelaxed): 1.3968295557867805 Unrelaxed Cell Volume: 5904.90540781379 Relaxed Cell Volume: 5901.436710346839 Relaxation Volume: 3.468697466950289 Relaxed Cell Vector: [18.071157545657194, 3.906636647907022e-07, 18.071157565646693, 3.7695725817267933e-07, 2.7098512611245167e-08, 18.071159684969786] Unrelaxed Cell Vector: [18.07469516992569, 0.0, 18.07469516992569, 0.0, 0.0, 18.07469516992569] Relaxed Cell: [[1.80711575e+01 0.00000000e+00 0.00000000e+00] [3.90663665e-07 1.80711576e+01 0.00000000e+00] [3.76957258e-07 2.70985126e-08 1.80711597e+01]] Unrelaxed Cell: [[18.07469517 0. 0. ] [ 0. 18.07469517 0. ] [ 0. 0. 18.07469517]] Supercell Size: 6 Unrelaxed Cell: [[21.6896342 0. 0. ] [ 0. 21.6896342 0. ] [ 0. 0. 21.6896342]] Unrelaxed Cell Vector: [21.689634203910828, 0.0, 21.689634203910828, 0.0, 0.0, 21.689634203910828] Unrelaxed Cell Energy: -3058.555054745582 Energy of Unrelaxed Cell With Vacancy: -3058.555054745582 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:52 -3053.618231* 0.3549 FIRE: 1 19:10:52 -3053.633619* 0.3270 FIRE: 2 19:10:52 -3053.659485* 0.2727 FIRE: 3 19:10:52 -3053.687792* 0.1964 FIRE: 4 19:10:52 -3053.710312* 0.1048 FIRE: 5 19:10:52 -3053.721963* 0.0728 FIRE: 6 19:10:52 -3053.723416* 0.0768 FIRE: 7 19:10:52 -3053.723996* 0.0741 FIRE: 8 19:10:52 -3053.725094* 0.0690 FIRE: 9 19:10:52 -3053.726593* 0.0614 FIRE: 10 19:10:52 -3053.728333* 0.0518 FIRE: 11 19:10:52 -3053.730138* 0.0451 FIRE: 12 19:10:52 -3053.731830* 0.0375 FIRE: 13 19:10:52 -3053.733260* 0.0292 FIRE: 14 19:10:52 -3053.734419* 0.0196 FIRE: 15 19:10:52 -3053.735169* 0.0180 FIRE: 16 19:10:52 -3053.735517* 0.0323 FIRE: 17 19:10:52 -3053.735654* 0.0430 FIRE: 18 19:10:52 -3053.735710* 0.0424 FIRE: 19 19:10:52 -3053.735818* 0.0411 FIRE: 20 19:10:52 -3053.735972* 0.0393 FIRE: 21 19:10:52 -3053.736163* 0.0369 FIRE: 22 19:10:52 -3053.736381* 0.0340 FIRE: 23 19:10:52 -3053.736613* 0.0307 FIRE: 24 19:10:52 -3053.736848* 0.0269 FIRE: 25 19:10:52 -3053.737097* 0.0224 FIRE: 26 19:10:52 -3053.737343* 0.0171 FIRE: 27 19:10:52 -3053.737568* 0.0110 FIRE: 28 19:10:53 -3053.737755* 0.0080 FIRE: 29 19:10:53 -3053.737900* 0.0101 FIRE: 30 19:10:53 -3053.738023* 0.0119 FIRE: 31 19:10:53 -3053.738160* 0.0129 FIRE: 32 19:10:53 -3053.738347* 0.0148 FIRE: 33 19:10:53 -3053.738597* 0.0147 FIRE: 34 19:10:53 -3053.738880* 0.0117 FIRE: 35 19:10:53 -3053.739113* 0.0060 FIRE: 36 19:10:53 -3053.739213* 0.0047 FIRE: 37 19:10:53 -3053.739220* 0.0045 FIRE: 38 19:10:53 -3053.739232* 0.0041 FIRE: 39 19:10:53 -3053.739249* 0.0035 FIRE: 40 19:10:53 -3053.739268* 0.0028 FIRE: 41 19:10:53 -3053.739287* 0.0021 FIRE: 42 19:10:53 -3053.739305* 0.0014 FIRE: 43 19:10:53 -3053.739321* 0.0015 FIRE: 44 19:10:53 -3053.739336* 0.0017 FIRE: 45 19:10:53 -3053.739351* 0.0019 FIRE: 46 19:10:53 -3053.739368* 0.0021 FIRE: 47 19:10:53 -3053.739388* 0.0022 FIRE: 48 19:10:53 -3053.739411* 0.0020 FIRE: 49 19:10:53 -3053.739435* 0.0013 FIRE: 50 19:10:53 -3053.739453* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275102 Iterations: 229 Function evaluations: 481 Current VFE: 1.2751021029484946 Energy of Supercell: -3058.555054745582 Unrelaxed Cell Volume: 10203.676544702237 Current Relaxed Cell Volume: 10200.184269326952 Current Relaxation Volume: 3.492275375285317 Current Cell: [[2.16871579e+01 0.00000000e+00 0.00000000e+00] [4.03464562e-05 2.16871591e+01 0.00000000e+00] [6.67462729e-05 4.58795005e-05 2.16871614e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:29 -3053.739958* 0.0015 FIRE: 1 19:11:29 -3053.739960* 0.0014 FIRE: 2 19:11:29 -3053.739962* 0.0011 FIRE: 3 19:11:29 -3053.739965* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275096 Iterations: 243 Function evaluations: 473 Current VFE: 1.275095780889842 Energy of Supercell: -3058.555054745582 Unrelaxed Cell Volume: 10203.676544702237 Current Relaxed Cell Volume: 10200.185538256568 Current Relaxation Volume: 3.4910064456689724 Current Cell: [[ 2.16871625e+01 0.00000000e+00 0.00000000e+00] [-1.51145302e-07 2.16871574e+01 0.00000000e+00] [-4.32359705e-08 3.50789918e-06 2.16871612e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:00 -3053.739965* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275096 Iterations: 109 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:16 -3053.739965* 0.0008 FIRE: 1 19:12:16 -3053.739965* 0.0008 FIRE: 2 19:12:16 -3053.739967* 0.0007 FIRE: 3 19:12:16 -3053.739969* 0.0006 FIRE: 4 19:12:17 -3053.739971* 0.0005 FIRE: 5 19:12:17 -3053.739974* 0.0004 FIRE: 6 19:12:17 -3053.739977* 0.0004 FIRE: 7 19:12:17 -3053.739980* 0.0004 FIRE: 8 19:12:17 -3053.739984* 0.0004 FIRE: 9 19:12:17 -3053.739987* 0.0003 FIRE: 10 19:12:17 -3053.739991* 0.0002 FIRE: 11 19:12:17 -3053.739993* 0.0002 FIRE: 12 19:12:17 -3053.739995* 0.0001 FIRE: 13 19:12:17 -3053.739996* 0.0001 FIRE: 14 19:12:17 -3053.739996* 0.0001 FIRE: 15 19:12:17 -3053.739996* 0.0001 FIRE: 16 19:12:17 -3053.739996* 0.0001 FIRE: 17 19:12:17 -3053.739996* 0.0001 FIRE: 18 19:12:17 -3053.739996* 0.0001 FIRE: 19 19:12:17 -3053.739996* 0.0001 FIRE: 20 19:12:17 -3053.739996* 0.0000 Optimization terminated successfully. Current function value: 1.275065 Iterations: 190 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2750647865364044 Vacancy Formation Energy (unrelaxed): 1.3968295557792771 Unrelaxed Cell Volume: 10203.676544702237 Relaxed Cell Volume: 10200.185538256568 Relaxation Volume: 3.4910064456689724 Relaxed Cell Vector: [21.687173133752317, -1.5348508263563002e-07, 21.687172853218385, -4.430152324987702e-08, 3.587208877459789e-06, 21.68717172640693] Unrelaxed Cell Vector: [21.689634203910828, 0.0, 21.689634203910828, 0.0, 0.0, 21.689634203910828] Relaxed Cell: [[ 2.16871731e+01 0.00000000e+00 0.00000000e+00] [-1.53485083e-07 2.16871729e+01 0.00000000e+00] [-4.43015232e-08 3.58720888e-06 2.16871717e+01]] Unrelaxed Cell: [[21.6896342 0. 0. ] [ 0. 21.6896342 0. ] [ 0. 0. 21.6896342]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3968295557882584, 1.3968295557867805, 1.3968295557792771] Formation Energy By Size: [1.2751095853772085, 1.2750390441049149, 1.2750647865364044] Relaxation Volume By Size: [3.4615815586480494, 3.468697466950289, 3.4910064456689724] [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: [1.39682956 1.39682956] Fitting Results: (array([1.39682956e+00, 1.93806029e-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: [1.27510959 1.27503904] Fitting Results: (array([1.27496503, 0.00925131]), 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: [3.46158156 3.46869747] Fitting Results: (array([ 3.47616334, -0.93323388]), 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: [1.39682956 1.39682956] Fitting Results: (array([1.39682956e+00, 2.22630484e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.27503904 1.27506479] Fitting Results: (array([ 1.27510015, -0.00763786]), 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: [3.46869747 3.49100645] Fitting Results: (array([ 3.52165065, -6.61914753]), 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: [1.39682956 1.39682956 1.39682956] Fitting Results: (array([1.39682956e+00, 7.10680387e-10]), array([1.43285006e-23]), 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: [1.27510959 1.27503904 1.27506479] Fitting Results: (array([1.27502446, 0.00495643]), array([9.8943939e-10]), 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: [3.46158156 3.46869747 3.49100645] Fitting Results: (array([ 3.49616916, -2.37914998]), array([0.00011214]), 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: [1.39682956 1.39682956 1.39682956] Fitting Results: (array([ 1.39682956e+00, 1.10410070e-08, -3.58632648e-08]), 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: [1.27510959 1.27503904 1.27506479] Fitting Results: (array([ 1.27520931, -0.08088724, 0.29801907]), 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: [3.46158156 3.46869747 3.49100645] Fitting Results: (array([ 3.55840198, -31.27929395, 100.33114714]), 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: [1.39682956 1.39682956 1.39682956] Fitting Results: (array([ 1.39682956e+00, 6.16308266e-09, -6.93239128e-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: [1.27510959 1.27503904 1.27506479] Fitting Results: (array([ 1.27517752, -0.04035232, 0.5760727 ]), 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: [3.46158156 3.46869747 3.49100645] Fitting Results: (array([ 3.54769885, -17.63280232, 193.94072821]), 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: [1.39682956 1.39682956 1.39682956] Fitting Results: (array([ 1.39682956e+00, 4.56076947e-09, -1.84843611e-07]), 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: [1.27510959 1.27503904 1.27506479] Fitting Results: (array([ 1.27515704, -0.02703731, 1.53602636]), 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: [3.46158156 3.46869747 3.49100645] Fitting Results: (array([ 3.5408032 , -13.15016751, 517.1188841 ]), 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: [[1.396829555785229, 1.3968295557689703], [1.3968295557780785], [1.3968295557558343], [1.3968295557596604], [1.3968295557621242]] Formation Energy Fits By Size: [[1.2749650335897205, 1.27510014701922], [1.2750244579642882], [1.2752093115119278], [1.275177519420495], [1.2751570368842715]] Relaxation Volume Fits By Size: [[3.4761633379559145, 3.521650647205625], [3.496169157606413], [3.5584019831557243], [3.5476988524597823], [3.540803198468662]] [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" 1.3968295557689703 "source-unit" "eV" "source-std-uncert-value" 3.099435343756619e-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" 3.614939033985138 "source-unit" "angstrom" } "host-b" { "source-value" 3.614939033985138 "source-unit" "angstrom" } "host-c" { "source-value" 3.614939033985138 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5399942763274814 "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" 3.614939033985138 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614939033985138 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614939033985138 "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" [ "Cu" ] } } { "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" 1.27510014701922 "source-unit" "eV" "source-std-uncert-value" 0.00011347923340050795 } "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" 3.614939033985138 "source-unit" "angstrom" } "host-b" { "source-value" 3.614939033985138 "source-unit" "angstrom" } "host-c" { "source-value" 3.614939033985138 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5399942763274814 "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" 3.614939033985138 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614939033985138 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614939033985138 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.521650647205625 "source-unit" "angstrom^3" "source-std-uncert-value" 0.04059722324818616 } "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" 3.614939033985138 "source-unit" "angstrom" } "host-b" { "source-value" 3.614939033985138 "source-unit" "angstrom" } "host-c" { "source-value" 3.614939033985138 "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" [ "Cu" ] } } ]