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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 [4.049999177455902] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.19999671 0. 0. ] [ 0. 16.19999671 0. ] [ 0. 0. 16.19999671]] Unrelaxed Cell Vector: [16.19999670982361, 0.0, 16.19999670982361, 0.0, 0.0, 16.19999670982361] Unrelaxed Cell Energy: -858.3680036306534 Energy of Unrelaxed Cell With Vacancy: -858.3680036306534 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:21 -854.173098* 0.3127 FIRE: 1 16:50:21 -854.191904* 0.2903 FIRE: 2 16:50:21 -854.224301* 0.2473 FIRE: 3 16:50:21 -854.261644* 0.1875 FIRE: 4 16:50:22 -854.294771* 0.1161 FIRE: 5 16:50:22 -854.317062* 0.0596 FIRE: 6 16:50:22 -854.326774* 0.0548 FIRE: 7 16:50:22 -854.327159* 0.0837 FIRE: 8 16:50:22 -854.327746* 0.0817 FIRE: 9 16:50:23 -854.328868* 0.0778 FIRE: 10 16:50:23 -854.330425* 0.0720 FIRE: 11 16:50:23 -854.332280* 0.0644 FIRE: 12 16:50:24 -854.334274* 0.0554 FIRE: 13 16:50:24 -854.336241* 0.0450 FIRE: 14 16:50:24 -854.338026* 0.0336 FIRE: 15 16:50:24 -854.339639* 0.0202 FIRE: 16 16:50:24 -854.340867* 0.0148 FIRE: 17 16:50:25 -854.341548* 0.0113 FIRE: 18 16:50:25 -854.341696* 0.0249 FIRE: 19 16:50:25 -854.341729* 0.0246 FIRE: 20 16:50:25 -854.341794* 0.0240 FIRE: 21 16:50:25 -854.341886* 0.0232 FIRE: 22 16:50:25 -854.342003* 0.0221 FIRE: 23 16:50:25 -854.342138* 0.0208 FIRE: 24 16:50:25 -854.342286* 0.0193 FIRE: 25 16:50:25 -854.342440* 0.0175 FIRE: 26 16:50:25 -854.342609* 0.0154 FIRE: 27 16:50:25 -854.342787* 0.0129 FIRE: 28 16:50:25 -854.342963* 0.0100 FIRE: 29 16:50:25 -854.343125* 0.0081 FIRE: 30 16:50:25 -854.343264* 0.0067 FIRE: 31 16:50:25 -854.343382* 0.0073 FIRE: 32 16:50:25 -854.343492* 0.0093 FIRE: 33 16:50:25 -854.343613* 0.0102 FIRE: 34 16:50:25 -854.343759* 0.0097 FIRE: 35 16:50:25 -854.343922* 0.0078 FIRE: 36 16:50:25 -854.344064* 0.0048 FIRE: 37 16:50:26 -854.344125* 0.0030 FIRE: 38 16:50:26 -854.344127* 0.0029 FIRE: 39 16:50:26 -854.344131* 0.0028 FIRE: 40 16:50:26 -854.344136* 0.0026 FIRE: 41 16:50:26 -854.344142* 0.0024 FIRE: 42 16:50:26 -854.344148* 0.0021 FIRE: 43 16:50:27 -854.344154* 0.0018 FIRE: 44 16:50:27 -854.344158* 0.0015 FIRE: 45 16:50:27 -854.344162* 0.0011 FIRE: 46 16:50:27 -854.344165* 0.0013 FIRE: 47 16:50:28 -854.344167* 0.0014 FIRE: 48 16:50:28 -854.344169* 0.0014 FIRE: 49 16:50:28 -854.344170* 0.0011 FIRE: 50 16:50:28 -854.344171* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.669205 Iterations: 391 Function evaluations: 719 Current VFE: 0.6692047809432324 Energy of Supercell: -858.3680036306534 Unrelaxed Cell Volume: 4251.525409578847 Current Relaxed Cell Volume: 4246.162010747982 Current Relaxation Volume: 5.363398830864753 Current Cell: [[1.61931813e+01 0.00000000e+00 0.00000000e+00] [1.70350374e-05 1.61931819e+01 0.00000000e+00] [2.40179489e-05 2.90350124e-05 1.61931817e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:33 -854.345799* 0.0025 FIRE: 1 16:52:33 -854.345800* 0.0023 FIRE: 2 16:52:33 -854.345802* 0.0020 FIRE: 3 16:52:34 -854.345804* 0.0016 FIRE: 4 16:52:34 -854.345806* 0.0011 FIRE: 5 16:52:34 -854.345807* 0.0005 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.669197 Iterations: 411 Function evaluations: 727 Current VFE: 0.669196701453302 Energy of Supercell: -858.3680036306534 Unrelaxed Cell Volume: 4251.525409578847 Current Relaxed Cell Volume: 4246.1529756645095 Current Relaxation Volume: 5.372433914337307 Current Cell: [[ 1.61931692e+01 0.00000000e+00 0.00000000e+00] [ 1.46797128e-06 1.61931711e+01 0.00000000e+00] [ 1.83853336e-07 -1.39899739e-06 1.61931701e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:54:30 -854.345807* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.669197 Iterations: 121 Function evaluations: 289 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:04 -854.345807* 0.0005 FIRE: 1 16:55:04 -854.345807* 0.0005 FIRE: 2 16:55:04 -854.345807* 0.0004 FIRE: 3 16:55:04 -854.345807* 0.0004 FIRE: 4 16:55:04 -854.345808* 0.0003 FIRE: 5 16:55:04 -854.345808* 0.0002 FIRE: 6 16:55:05 -854.345808* 0.0002 FIRE: 7 16:55:05 -854.345808* 0.0001 FIRE: 8 16:55:05 -854.345808* 0.0001 FIRE: 9 16:55:05 -854.345808* 0.0001 FIRE: 10 16:55:05 -854.345808* 0.0001 FIRE: 11 16:55:05 -854.345808* 0.0001 FIRE: 12 16:55:05 -854.345808* 0.0001 FIRE: 13 16:55:06 -854.345808* 0.0001 FIRE: 14 16:55:06 -854.345808* 0.0001 FIRE: 15 16:55:06 -854.345808* 0.0001 FIRE: 16 16:55:06 -854.345808* 0.0001 FIRE: 17 16:55:06 -854.345808* 0.0001 FIRE: 18 16:55:07 -854.345808* 0.0000 FIRE: 19 16:55:07 -854.345808* 0.0000 FIRE: 20 16:55:07 -854.345808* 0.0000 Optimization terminated successfully. Current function value: 0.669195 Iterations: 210 Function evaluations: 462 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6691954464362198 Vacancy Formation Energy (unrelaxed): 0.8419055964792506 Unrelaxed Cell Volume: 4251.525409578847 Relaxed Cell Volume: 4246.1529756645095 Relaxation Volume: 5.372433914337307 Relaxed Cell Vector: [16.193165437255296, 1.464215801188646e-06, 16.193165120990223, 1.8846845776878193e-07, -1.3943571112521137e-06, 16.193164882399877] Unrelaxed Cell Vector: [16.19999670982361, 0.0, 16.19999670982361, 0.0, 0.0, 16.19999670982361] Relaxed Cell: [[ 1.61931654e+01 0.00000000e+00 0.00000000e+00] [ 1.46421580e-06 1.61931651e+01 0.00000000e+00] [ 1.88468458e-07 -1.39435711e-06 1.61931649e+01]] Unrelaxed Cell: [[16.19999671 0. 0. ] [ 0. 16.19999671 0. ] [ 0. 0. 16.19999671]] Supercell Size: 5 Unrelaxed Cell: [[20.24999589 0. 0. ] [ 0. 20.24999589 0. ] [ 0. 0. 20.24999589]] Unrelaxed Cell Vector: [20.24999588727951, 0.0, 20.24999588727951, 0.0, 0.0, 20.24999588727951] Unrelaxed Cell Energy: -1676.500007091035 Energy of Unrelaxed Cell With Vacancy: -1676.500007091035 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:40 -1672.305101* 0.3127 FIRE: 1 16:55:40 -1672.323907* 0.2903 FIRE: 2 16:55:40 -1672.356305* 0.2473 FIRE: 3 16:55:40 -1672.393653* 0.1875 FIRE: 4 16:55:40 -1672.426793* 0.1161 FIRE: 5 16:55:40 -1672.449106* 0.0596 FIRE: 6 16:55:41 -1672.458831* 0.0548 FIRE: 7 16:55:41 -1672.459216* 0.0838 FIRE: 8 16:55:41 -1672.459805* 0.0818 FIRE: 9 16:55:41 -1672.460932* 0.0779 FIRE: 10 16:55:41 -1672.462498* 0.0721 FIRE: 11 16:55:41 -1672.464366* 0.0646 FIRE: 12 16:55:41 -1672.466378* 0.0555 FIRE: 13 16:55:41 -1672.468369* 0.0452 FIRE: 14 16:55:42 -1672.470184* 0.0338 FIRE: 15 16:55:42 -1672.471835* 0.0204 FIRE: 16 16:55:42 -1672.473107* 0.0162 FIRE: 17 16:55:42 -1672.473829* 0.0118 FIRE: 18 16:55:42 -1672.474011* 0.0247 FIRE: 19 16:55:42 -1672.474044* 0.0244 FIRE: 20 16:55:42 -1672.474109* 0.0238 FIRE: 21 16:55:42 -1672.474203* 0.0230 FIRE: 22 16:55:42 -1672.474321* 0.0220 FIRE: 23 16:55:42 -1672.474460* 0.0207 FIRE: 24 16:55:42 -1672.474612* 0.0191 FIRE: 25 16:55:42 -1672.474773* 0.0174 FIRE: 26 16:55:42 -1672.474954* 0.0153 FIRE: 27 16:55:43 -1672.475148* 0.0129 FIRE: 28 16:55:43 -1672.475348* 0.0100 FIRE: 29 16:55:43 -1672.475544* 0.0082 FIRE: 30 16:55:43 -1672.475727* 0.0073 FIRE: 31 16:55:43 -1672.475898* 0.0067 FIRE: 32 16:55:43 -1672.476067* 0.0087 FIRE: 33 16:55:43 -1672.476248* 0.0099 FIRE: 34 16:55:43 -1672.476455* 0.0097 FIRE: 35 16:55:43 -1672.476679* 0.0081 FIRE: 36 16:55:43 -1672.476890* 0.0051 FIRE: 37 16:55:43 -1672.477033* 0.0033 FIRE: 38 16:55:44 -1672.477072* 0.0046 FIRE: 39 16:55:44 -1672.477077* 0.0044 FIRE: 40 16:55:44 -1672.477087* 0.0041 FIRE: 41 16:55:44 -1672.477100* 0.0036 FIRE: 42 16:55:44 -1672.477115* 0.0030 FIRE: 43 16:55:44 -1672.477129* 0.0023 FIRE: 44 16:55:44 -1672.477142* 0.0015 FIRE: 45 16:55:44 -1672.477153* 0.0012 FIRE: 46 16:55:44 -1672.477163* 0.0016 FIRE: 47 16:55:45 -1672.477173* 0.0020 FIRE: 48 16:55:45 -1672.477184* 0.0022 FIRE: 49 16:55:45 -1672.477196* 0.0020 FIRE: 50 16:55:45 -1672.477209* 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: 0.668962 Iterations: 395 Function evaluations: 708 Current VFE: 0.6689622011413121 Energy of Supercell: -1676.500007091035 Unrelaxed Cell Volume: 8303.760565583692 Current Relaxed Cell Volume: 8298.394872336119 Current Relaxation Volume: 5.36569324757329 Current Cell: [[2.02456339e+01 0.00000000e+00 0.00000000e+00] [1.48419611e-05 2.02456331e+01 0.00000000e+00] [2.35376264e-05 1.40334216e-05 2.02456328e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:44 -1672.478045* 0.0014 FIRE: 1 16:56:44 -1672.478046* 0.0013 FIRE: 2 16:56:44 -1672.478049* 0.0010 FIRE: 3 16:56:44 -1672.478051* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.668956 Iterations: 215 Function evaluations: 436 Current VFE: 0.6689556986466414 Energy of Supercell: -1676.500007091035 Unrelaxed Cell Volume: 8303.760565583692 Current Relaxed Cell Volume: 8298.395337993326 Current Relaxation Volume: 5.365227590365976 Current Cell: [[ 2.02456338e+01 0.00000000e+00 0.00000000e+00] [-7.41070701e-07 2.02456335e+01 0.00000000e+00] [-4.89111934e-07 -9.55317428e-07 2.02456336e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:21 -1672.478051* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.668956 Iterations: 120 Function evaluations: 291 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:41 -1672.478051* 0.0007 FIRE: 1 16:57:41 -1672.478052* 0.0006 FIRE: 2 16:57:41 -1672.478053* 0.0005 FIRE: 3 16:57:41 -1672.478054* 0.0005 FIRE: 4 16:57:41 -1672.478056* 0.0004 FIRE: 5 16:57:41 -1672.478058* 0.0003 FIRE: 6 16:57:41 -1672.478060* 0.0004 FIRE: 7 16:57:42 -1672.478062* 0.0004 FIRE: 8 16:57:42 -1672.478064* 0.0004 FIRE: 9 16:57:42 -1672.478066* 0.0003 FIRE: 10 16:57:42 -1672.478068* 0.0002 FIRE: 11 16:57:42 -1672.478069* 0.0002 FIRE: 12 16:57:42 -1672.478070* 0.0002 FIRE: 13 16:57:42 -1672.478070* 0.0002 FIRE: 14 16:57:42 -1672.478070* 0.0002 FIRE: 15 16:57:42 -1672.478070* 0.0001 FIRE: 16 16:57:43 -1672.478070* 0.0001 FIRE: 17 16:57:43 -1672.478070* 0.0001 FIRE: 18 16:57:43 -1672.478070* 0.0001 FIRE: 19 16:57:43 -1672.478070* 0.0001 FIRE: 20 16:57:43 -1672.478070* 0.0001 Optimization terminated successfully. Current function value: 0.668937 Iterations: 192 Function evaluations: 454 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6689371877603207 Vacancy Formation Energy (unrelaxed): 0.8419055964786821 Unrelaxed Cell Volume: 8303.760565583692 Relaxed Cell Volume: 8298.395337993326 Relaxation Volume: 5.365227590365976 Relaxed Cell Vector: [20.24562927094332, -7.564769204504643e-07, 20.245629015585575, -5.02500809920986e-07, -9.7143640596992e-07, 20.245628937217994] Unrelaxed Cell Vector: [20.24999588727951, 0.0, 20.24999588727951, 0.0, 0.0, 20.24999588727951] Relaxed Cell: [[ 2.02456293e+01 0.00000000e+00 0.00000000e+00] [-7.56476920e-07 2.02456290e+01 0.00000000e+00] [-5.02500810e-07 -9.71436406e-07 2.02456289e+01]] Unrelaxed Cell: [[20.24999589 0. 0. ] [ 0. 20.24999589 0. ] [ 0. 0. 20.24999589]] Supercell Size: 6 Unrelaxed Cell: [[24.29999506 0. 0. ] [ 0. 24.29999506 0. ] [ 0. 0. 24.29999506]] Unrelaxed Cell Vector: [24.299995064735413, 0.0, 24.299995064735413, 0.0, 0.0, 24.299995064735413] Unrelaxed Cell Energy: -2896.992012253006 Energy of Unrelaxed Cell With Vacancy: -2896.992012253006 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:58:14 -2892.797107* 0.3127 FIRE: 1 16:58:14 -2892.815912* 0.2903 FIRE: 2 16:58:14 -2892.848310* 0.2473 FIRE: 3 16:58:14 -2892.885658* 0.1875 FIRE: 4 16:58:14 -2892.918798* 0.1161 FIRE: 5 16:58:14 -2892.941112* 0.0596 FIRE: 6 16:58:14 -2892.950837* 0.0548 FIRE: 7 16:58:14 -2892.951211* 0.0838 FIRE: 8 16:58:15 -2892.951799* 0.0818 FIRE: 9 16:58:15 -2892.952923* 0.0779 FIRE: 10 16:58:15 -2892.954484* 0.0721 FIRE: 11 16:58:15 -2892.956347* 0.0646 FIRE: 12 16:58:15 -2892.958353* 0.0555 FIRE: 13 16:58:15 -2892.960338* 0.0452 FIRE: 14 16:58:15 -2892.962148* 0.0338 FIRE: 15 16:58:15 -2892.963796* 0.0205 FIRE: 16 16:58:15 -2892.965067* 0.0163 FIRE: 17 16:58:15 -2892.965794* 0.0120 FIRE: 18 16:58:15 -2892.965987* 0.0246 FIRE: 19 16:58:15 -2892.966020* 0.0244 FIRE: 20 16:58:15 -2892.966085* 0.0238 FIRE: 21 16:58:15 -2892.966179* 0.0230 FIRE: 22 16:58:15 -2892.966297* 0.0219 FIRE: 23 16:58:15 -2892.966435* 0.0206 FIRE: 24 16:58:16 -2892.966587* 0.0191 FIRE: 25 16:58:16 -2892.966747* 0.0174 FIRE: 26 16:58:16 -2892.966927* 0.0153 FIRE: 27 16:58:16 -2892.967120* 0.0129 FIRE: 28 16:58:16 -2892.967318* 0.0100 FIRE: 29 16:58:16 -2892.967513* 0.0084 FIRE: 30 16:58:16 -2892.967696* 0.0077 FIRE: 31 16:58:16 -2892.967871* 0.0068 FIRE: 32 16:58:16 -2892.968048* 0.0088 FIRE: 33 16:58:16 -2892.968245* 0.0099 FIRE: 34 16:58:16 -2892.968474* 0.0097 FIRE: 35 16:58:16 -2892.968730* 0.0081 FIRE: 36 16:58:16 -2892.968976* 0.0050 FIRE: 37 16:58:16 -2892.969156* 0.0033 FIRE: 38 16:58:16 -2892.969238* 0.0049 FIRE: 39 16:58:17 -2892.969248* 0.0047 FIRE: 40 16:58:17 -2892.969258* 0.0045 FIRE: 41 16:58:17 -2892.969278* 0.0041 FIRE: 42 16:58:17 -2892.969303* 0.0035 FIRE: 43 16:58:17 -2892.969330* 0.0028 FIRE: 44 16:58:17 -2892.969356* 0.0021 FIRE: 45 16:58:17 -2892.969377* 0.0015 FIRE: 46 16:58:17 -2892.969392* 0.0014 FIRE: 47 16:58:17 -2892.969405* 0.0020 FIRE: 48 16:58:17 -2892.969416* 0.0026 FIRE: 49 16:58:17 -2892.969430* 0.0028 FIRE: 50 16:58:17 -2892.969447* 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.669080 Iterations: 311 Function evaluations: 588 Current VFE: 0.6690803963583676 Energy of Supercell: -2896.992012253006 Unrelaxed Cell Volume: 14348.898257328605 Current Relaxed Cell Volume: 14343.528841268757 Current Relaxation Volume: 5.369416059847936 Current Cell: [[2.42969642e+01 0.00000000e+00 0.00000000e+00] [4.73317481e-05 2.42969626e+01 0.00000000e+00] [2.73032509e-05 2.47783886e-05 2.42969641e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:58:55 -2892.969932* 0.0025 FIRE: 1 16:58:55 -2892.969936* 0.0022 FIRE: 2 16:58:55 -2892.969943* 0.0017 FIRE: 3 16:58:55 -2892.969950* 0.0011 FIRE: 4 16:58:55 -2892.969956* 0.0005 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.669056 Iterations: 346 Function evaluations: 614 Current VFE: 0.6690564388113671 Energy of Supercell: -2896.992012253006 Unrelaxed Cell Volume: 14348.898257328605 Current Relaxed Cell Volume: 14343.533993542054 Current Relaxation Volume: 5.364263786550509 Current Cell: [[2.42969663e+01 0.00000000e+00 0.00000000e+00] [1.66291194e-06 2.42969668e+01 0.00000000e+00] [1.76016479e-07 3.18608268e-07 2.42969665e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:59:37 -2892.969956* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.669056 Iterations: 113 Function evaluations: 265 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:59:53 -2892.969956* 0.0005 FIRE: 1 16:59:53 -2892.969957* 0.0005 FIRE: 2 16:59:53 -2892.969958* 0.0005 FIRE: 3 16:59:53 -2892.969960* 0.0004 FIRE: 4 16:59:53 -2892.969963* 0.0004 FIRE: 5 16:59:53 -2892.969966* 0.0004 FIRE: 6 16:59:53 -2892.969970* 0.0004 FIRE: 7 16:59:53 -2892.969974* 0.0003 FIRE: 8 16:59:53 -2892.969978* 0.0003 FIRE: 9 16:59:53 -2892.969983* 0.0003 FIRE: 10 16:59:53 -2892.969988* 0.0002 FIRE: 11 16:59:53 -2892.969992* 0.0002 FIRE: 12 16:59:53 -2892.969996* 0.0002 FIRE: 13 16:59:53 -2892.969999* 0.0002 FIRE: 14 16:59:54 -2892.969999* 0.0002 FIRE: 15 16:59:54 -2892.969999* 0.0002 FIRE: 16 16:59:54 -2892.969999* 0.0001 FIRE: 17 16:59:54 -2892.969999* 0.0001 FIRE: 18 16:59:54 -2892.969999* 0.0001 FIRE: 19 16:59:54 -2892.970000* 0.0001 FIRE: 20 16:59:54 -2892.970000* 0.0001 Optimization terminated successfully. Current function value: 0.669013 Iterations: 180 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6690126669145684 Vacancy Formation Energy (unrelaxed): 0.8419055964768631 Unrelaxed Cell Volume: 14348.898257328605 Relaxed Cell Volume: 14343.533993542054 Relaxation Volume: 5.364263786550509 Relaxed Cell Vector: [24.296965418055642, 1.718886854624213e-06, 24.296963950901976, 1.7676656425915314e-07, 3.1036473783002496e-07, 24.29696585048786] Unrelaxed Cell Vector: [24.299995064735413, 0.0, 24.299995064735413, 0.0, 0.0, 24.299995064735413] Relaxed Cell: [[2.42969654e+01 0.00000000e+00 0.00000000e+00] [1.71888685e-06 2.42969640e+01 0.00000000e+00] [1.76766564e-07 3.10364738e-07 2.42969659e+01]] Unrelaxed Cell: [[24.29999506 0. 0. ] [ 0. 24.29999506 0. ] [ 0. 0. 24.29999506]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.8419055964792506, 0.8419055964786821, 0.8419055964768631] Formation Energy By Size: [0.6691954464362198, 0.6689371877603207, 0.6690126669145684] Relaxation Volume By Size: [5.372433914337307, 5.365227590365976, 5.364263786550509] [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: [0.8419056 0.8419056] Fitting Results: (array([8.41905596e-01, 7.45407779e-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: [0.66919545 0.66893719] Fitting Results: (array([0.66866623, 0.03386999]), 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: [5.37243391 5.36522759] Fitting Results: (array([5.35766686, 0.94509167]), 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: [0.8419056 0.8419056] Fitting Results: (array([8.41905596e-01, 5.39735674e-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: [0.66893719 0.66901267] Fitting Results: (array([ 0.66911635, -0.02239491]), 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: [5.36522759 5.36426379] Fitting Results: (array([5.36293988, 0.28596377]), 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: [0.8419056 0.8419056 0.8419056] Fitting Results: (array([8.41905596e-01, 1.92822870e-10]), array([7.50573373e-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: [0.66919545 0.66893719 0.66901267] Fitting Results: (array([0.6688642 , 0.01956194]), array([1.09811368e-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: [5.37243391 5.36522759 5.36426379] Fitting Results: (array([5.35998599, 0.7774768 ]), array([1.506994e-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: [0.8419056 0.8419056 0.8419056] Fitting Results: (array([ 8.41905596e-01, 2.55716465e-09, -8.20816403e-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: [0.66919545 0.66893719 0.66901267] Fitting Results: (array([ 0.66948002, -0.26641916, 0.99282591]), 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: [5.37243391 5.36522759 5.36426379] Fitting Results: (array([ 5.3672002 , -2.57271321, 11.63068281]), 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: [0.8419056 0.8419056 0.8419056] Fitting Results: (array([ 8.41905596e-01, 1.44073526e-09, -1.58664319e-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: [0.66919545 0.66893719 0.66901267] Fitting Results: (array([ 0.66937411, -0.13138043, 1.91913862]), 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: [5.37243391 5.36522759 5.36426379] Fitting Results: (array([ 5.36595947, -0.99077161, 22.48218183]), 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: [0.8419056 0.8419056 0.8419056] Fitting Results: (array([ 8.41905596e-01, 1.07400764e-09, -4.23058716e-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: [0.66919545 0.66893719 0.66901267] Fitting Results: (array([ 0.66930587, -0.08702256, 5.11714497]), 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: [5.37243391 5.36522759 5.36426379] Fitting Results: (array([ 5.3651601 , -0.47113135, 59.94594786]), 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: [[0.8419055964780853, 0.8419055964743645], [0.8419055964764491], [0.8419055964713581], [0.8419055964722338], [0.8419055964727974]] Formation Energy Fits By Size: [[0.6686662278380657, 0.6691163470715024], [0.6688641952349921], [0.6694800195647422], [0.6693741068373531], [0.6693058709592645]] Relaxation Volume Fits By Size: [[5.357666857019002, 5.362939880210583], [5.359985990700983], [5.3672002035839155], [5.365959465072161], [5.365160100501774]] [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" 0.8419055964743645 "source-unit" "eV" "source-std-uncert-value" 4.3771896798716734e-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" 4.049999177455902 "source-unit" "angstrom" } "host-b" { "source-value" 4.049999177455902 "source-unit" "angstrom" } "host-c" { "source-value" 4.049999177455902 "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" 3.353000014182153 "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" 4.049999177455902 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049999177455902 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049999177455902 "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" 0.6691163470715024 "source-unit" "eV" "source-std-uncert-value" 0.00036629723079579016 } "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" 4.049999177455902 "source-unit" "angstrom" } "host-b" { "source-value" 4.049999177455902 "source-unit" "angstrom" } "host-c" { "source-value" 4.049999177455902 "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" 3.353000014182153 "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" 4.049999177455902 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049999177455902 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049999177455902 "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" 5.362939880210583 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004993098679154264 } "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" 4.049999177455902 "source-unit" "angstrom" } "host-b" { "source-value" 4.049999177455902 "source-unit" "angstrom" } "host-c" { "source-value" 4.049999177455902 "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" ] } } ]