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: Mg hcp MEAM_LAMMPS_JangKimLee_2018_ZnMg__MO_474962707676_002 [3.2001324974466163, 5.225794485361734] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.00066249 0. 0. ] [-8.00033124 13.85698019 0. ] [ 0. 0. 26.12897243]] Unrelaxed Cell Vector: [16.000662487233082, -8.000331243616541, 13.85698019132455, 0.0, 0.0, 26.128972426808673] Unrelaxed Cell Energy: -387.2955360133488 Energy of Unrelaxed Cell With Vacancy: -387.2955360133488 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:17 -384.851052* 0.0843 FIRE: 1 13:36:17 -384.851538* 0.0819 FIRE: 2 13:36:17 -384.852454* 0.0772 FIRE: 3 13:36:17 -384.853694* 0.0704 FIRE: 4 13:36:17 -384.855116* 0.0616 FIRE: 5 13:36:17 -384.856563* 0.0512 FIRE: 6 13:36:17 -384.857884* 0.0395 FIRE: 7 13:36:17 -384.858951* 0.0271 FIRE: 8 13:36:17 -384.859740* 0.0130 FIRE: 9 13:36:17 -384.860109* 0.0103 FIRE: 10 13:36:17 -384.860034* 0.0152 FIRE: 11 13:36:17 -384.860051* 0.0150 FIRE: 12 13:36:17 -384.860082* 0.0145 FIRE: 13 13:36:17 -384.860126* 0.0137 FIRE: 14 13:36:17 -384.860180* 0.0127 FIRE: 15 13:36:17 -384.860241* 0.0115 FIRE: 16 13:36:17 -384.860305* 0.0102 FIRE: 17 13:36:17 -384.860368* 0.0086 FIRE: 18 13:36:17 -384.860431* 0.0067 FIRE: 19 13:36:17 -384.860488* 0.0045 FIRE: 20 13:36:17 -384.860531* 0.0030 FIRE: 21 13:36:17 -384.860553* 0.0025 FIRE: 22 13:36:17 -384.860552* 0.0034 FIRE: 23 13:36:17 -384.860553* 0.0033 FIRE: 24 13:36:17 -384.860554* 0.0033 FIRE: 25 13:36:17 -384.860556* 0.0031 FIRE: 26 13:36:17 -384.860559* 0.0030 FIRE: 27 13:36:17 -384.860562* 0.0028 FIRE: 28 13:36:17 -384.860566* 0.0026 FIRE: 29 13:36:17 -384.860570* 0.0024 FIRE: 30 13:36:17 -384.860574* 0.0021 FIRE: 31 13:36:17 -384.860578* 0.0018 FIRE: 32 13:36:17 -384.860583* 0.0014 FIRE: 33 13:36:17 -384.860587* 0.0011 FIRE: 34 13:36:17 -384.860591* 0.0011 FIRE: 35 13:36:17 -384.860594* 0.0010 FIRE: 36 13:36:17 -384.860597* 0.0011 FIRE: 37 13:36:17 -384.860599* 0.0012 FIRE: 38 13:36:17 -384.860602* 0.0012 FIRE: 39 13:36:17 -384.860606* 0.0011 FIRE: 40 13:36:17 -384.860611* 0.0010 FIRE: 41 13:36:17 -384.860615* 0.0007 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.846150 Iterations: 210 Function evaluations: 431 Current VFE: 0.8461498187876941 Energy of Supercell: -387.2955360133488 Unrelaxed Cell Volume: 5793.338319267589 Current Relaxed Cell Volume: 5790.835269072986 Current Relaxation Volume: 2.50305019460302 Current Cell: [[ 1.60425817e+01 0.00000000e+00 0.00000000e+00] [-8.02129115e+00 1.38932836e+01 0.00000000e+00] [-3.90354416e-05 1.06737649e-04 2.59813700e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:24 -384.900204* 0.0055 FIRE: 1 13:36:24 -384.900208* 0.0054 FIRE: 2 13:36:24 -384.900214* 0.0052 FIRE: 3 13:36:24 -384.900223* 0.0049 FIRE: 4 13:36:24 -384.900234* 0.0044 FIRE: 5 13:36:24 -384.900246* 0.0039 FIRE: 6 13:36:24 -384.900258* 0.0034 FIRE: 7 13:36:24 -384.900269* 0.0028 FIRE: 8 13:36:24 -384.900280* 0.0022 FIRE: 9 13:36:24 -384.900289* 0.0015 FIRE: 10 13:36:24 -384.900296* 0.0016 FIRE: 11 13:36:24 -384.900300* 0.0016 FIRE: 12 13:36:24 -384.900302* 0.0014 FIRE: 13 13:36:24 -384.900302* 0.0014 FIRE: 14 13:36:24 -384.900302* 0.0014 FIRE: 15 13:36:24 -384.900303* 0.0013 FIRE: 16 13:36:24 -384.900304* 0.0012 FIRE: 17 13:36:24 -384.900305* 0.0011 FIRE: 18 13:36:24 -384.900306* 0.0010 FIRE: 19 13:36:24 -384.900307* 0.0009 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.846047 Iterations: 213 Function evaluations: 432 Current VFE: 0.8460470944648364 Energy of Supercell: -387.2955360133488 Unrelaxed Cell Volume: 5793.338319267589 Current Relaxed Cell Volume: 5790.82369324356 Current Relaxation Volume: 2.514626024028985 Current Cell: [[ 1.60426862e+01 0.00000000e+00 0.00000000e+00] [-8.02134276e+00 1.38933752e+01 0.00000000e+00] [-3.98169256e-05 1.06866554e-04 2.59809776e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:31 -384.900307* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.846047 Iterations: 283 Function evaluations: 541 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:40 -384.900307* 0.0009 FIRE: 1 13:36:40 -384.900307* 0.0009 FIRE: 2 13:36:40 -384.900307* 0.0009 FIRE: 3 13:36:40 -384.900308* 0.0008 FIRE: 4 13:36:40 -384.900308* 0.0007 FIRE: 5 13:36:40 -384.900308* 0.0007 FIRE: 6 13:36:40 -384.900309* 0.0006 FIRE: 7 13:36:40 -384.900309* 0.0005 FIRE: 8 13:36:40 -384.900310* 0.0004 FIRE: 9 13:36:40 -384.900310* 0.0003 FIRE: 10 13:36:40 -384.900311* 0.0002 FIRE: 11 13:36:40 -384.900311* 0.0003 FIRE: 12 13:36:40 -384.900311* 0.0004 FIRE: 13 13:36:40 -384.900312* 0.0004 FIRE: 14 13:36:40 -384.900312* 0.0003 FIRE: 15 13:36:40 -384.900312* 0.0002 FIRE: 16 13:36:40 -384.900312* 0.0001 FIRE: 17 13:36:40 -384.900312* 0.0001 FIRE: 18 13:36:40 -384.900312* 0.0001 FIRE: 19 13:36:40 -384.900312* 0.0001 FIRE: 20 13:36:40 -384.900312* 0.0001 Optimization terminated successfully. Current function value: 0.846042 Iterations: 323 Function evaluations: 645 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.8460418003879226 Vacancy Formation Energy (unrelaxed): 0.8953018188013289 Unrelaxed Cell Volume: 5793.338319267589 Relaxed Cell Volume: 5790.82369324356 Relaxation Volume: 2.514626024028985 Relaxed Cell Vector: [16.042683646241063, -8.021341814717097, 13.89337161372336, -8.2527489088366e-08, -2.9607830968545045e-07, 25.98097713563432] Unrelaxed Cell Vector: [16.000662487233082, -8.000331243616541, 13.85698019132455, 0.0, 0.0, 26.128972426808673] Relaxed Cell: [[ 1.60426836e+01 0.00000000e+00 0.00000000e+00] [-8.02134181e+00 1.38933716e+01 0.00000000e+00] [-8.25274891e-08 -2.96078310e-07 2.59809771e+01]] Unrelaxed Cell: [[16.00066249 0. 0. ] [-8.00033124 13.85698019 0. ] [ 0. 0. 26.12897243]] Supercell Size: 6 Unrelaxed Cell: [[19.20079498 0. 0. ] [-9.60039749 16.62837623 0. ] [ 0. 0. 31.35476691]] Unrelaxed Cell Vector: [19.200794984679696, -9.600397492339848, 16.628376229589456, 0.0, 0.0, 31.354766912170405] Unrelaxed Cell Energy: -669.2466862310634 Energy of Unrelaxed Cell With Vacancy: -669.2466862310634 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:50 -666.802202* 0.0843 FIRE: 1 13:36:50 -666.802689* 0.0819 FIRE: 2 13:36:50 -666.803605* 0.0772 FIRE: 3 13:36:50 -666.804845* 0.0704 FIRE: 4 13:36:50 -666.806268* 0.0616 FIRE: 5 13:36:50 -666.807717* 0.0512 FIRE: 6 13:36:50 -666.809040* 0.0395 FIRE: 7 13:36:50 -666.810111* 0.0271 FIRE: 8 13:36:50 -666.810904* 0.0130 FIRE: 9 13:36:50 -666.811282* 0.0103 FIRE: 10 13:36:50 -666.811227* 0.0152 FIRE: 11 13:36:50 -666.811244* 0.0149 FIRE: 12 13:36:50 -666.811278* 0.0144 FIRE: 13 13:36:50 -666.811326* 0.0137 FIRE: 14 13:36:50 -666.811384* 0.0127 FIRE: 15 13:36:50 -666.811451* 0.0115 FIRE: 16 13:36:50 -666.811521* 0.0100 FIRE: 17 13:36:50 -666.811590* 0.0085 FIRE: 18 13:36:50 -666.811661* 0.0066 FIRE: 19 13:36:50 -666.811727* 0.0043 FIRE: 20 13:36:50 -666.811781* 0.0036 FIRE: 21 13:36:50 -666.811813* 0.0032 FIRE: 22 13:36:50 -666.811820* 0.0037 FIRE: 23 13:36:50 -666.811821* 0.0037 FIRE: 24 13:36:50 -666.811822* 0.0036 FIRE: 25 13:36:50 -666.811825* 0.0035 FIRE: 26 13:36:50 -666.811827* 0.0034 FIRE: 27 13:36:50 -666.811831* 0.0032 FIRE: 28 13:36:50 -666.811835* 0.0030 FIRE: 29 13:36:50 -666.811839* 0.0028 FIRE: 30 13:36:50 -666.811843* 0.0025 FIRE: 31 13:36:50 -666.811849* 0.0022 FIRE: 32 13:36:50 -666.811854* 0.0018 FIRE: 33 13:36:50 -666.811859* 0.0014 FIRE: 34 13:36:50 -666.811864* 0.0009 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.816870 Iterations: 220 Function evaluations: 454 Current VFE: 0.8168697217805629 Energy of Supercell: -669.2466862310634 Unrelaxed Cell Volume: 10010.888615694368 Current Relaxed Cell Volume: 10008.53581763145 Current Relaxation Volume: 2.352798062918737 Current Cell: [[ 1.92524925e+01 0.00000000e+00 0.00000000e+00] [-9.62624656e+00 1.66731470e+01 0.00000000e+00] [ 6.00883683e-05 4.03286822e-05 3.11792744e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:59 -666.880634* 0.0057 FIRE: 1 13:36:59 -666.880638* 0.0056 FIRE: 2 13:36:59 -666.880646* 0.0053 FIRE: 3 13:36:59 -666.880657* 0.0050 FIRE: 4 13:36:59 -666.880669* 0.0045 FIRE: 5 13:36:59 -666.880683* 0.0040 FIRE: 6 13:36:59 -666.880697* 0.0034 FIRE: 7 13:36:59 -666.880711* 0.0028 FIRE: 8 13:36:59 -666.880724* 0.0021 FIRE: 9 13:36:59 -666.880736* 0.0015 FIRE: 10 13:36:59 -666.880746* 0.0015 FIRE: 11 13:36:59 -666.880754* 0.0015 FIRE: 12 13:36:59 -666.880759* 0.0014 FIRE: 13 13:36:59 -666.880763* 0.0015 FIRE: 14 13:36:59 -666.880764* 0.0016 FIRE: 15 13:36:59 -666.880765* 0.0015 FIRE: 16 13:36:59 -666.880766* 0.0015 FIRE: 17 13:36:59 -666.880767* 0.0014 FIRE: 18 13:36:59 -666.880768* 0.0013 FIRE: 19 13:36:59 -666.880770* 0.0011 FIRE: 20 13:36:59 -666.880772* 0.0010 Relaxation Completed. Steps: 20 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.816732 Iterations: 171 Function evaluations: 385 Current VFE: 0.8167320934157942 Energy of Supercell: -669.2466862310634 Unrelaxed Cell Volume: 10010.888615694368 Current Relaxed Cell Volume: 10008.518137182047 Current Relaxation Volume: 2.370478512320915 Current Cell: [[ 1.92525723e+01 0.00000000e+00 0.00000000e+00] [-9.62628656e+00 1.66732170e+01 0.00000000e+00] [ 5.98071257e-05 4.12200659e-05 3.11789594e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:05 -666.880772* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.816732 Iterations: 263 Function evaluations: 508 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:12 -666.880772* 0.0010 FIRE: 1 13:37:12 -666.880772* 0.0009 FIRE: 2 13:37:12 -666.880773* 0.0009 FIRE: 3 13:37:12 -666.880773* 0.0009 FIRE: 4 13:37:12 -666.880774* 0.0008 FIRE: 5 13:37:12 -666.880775* 0.0007 FIRE: 6 13:37:12 -666.880775* 0.0006 FIRE: 7 13:37:12 -666.880776* 0.0005 FIRE: 8 13:37:12 -666.880777* 0.0003 FIRE: 9 13:37:12 -666.880778* 0.0002 FIRE: 10 13:37:12 -666.880779* 0.0002 FIRE: 11 13:37:12 -666.880779* 0.0002 FIRE: 12 13:37:12 -666.880780* 0.0003 FIRE: 13 13:37:12 -666.880780* 0.0004 FIRE: 14 13:37:12 -666.880780* 0.0005 FIRE: 15 13:37:12 -666.880780* 0.0004 FIRE: 16 13:37:12 -666.880781* 0.0004 FIRE: 17 13:37:12 -666.880781* 0.0003 FIRE: 18 13:37:12 -666.880781* 0.0003 FIRE: 19 13:37:12 -666.880781* 0.0003 FIRE: 20 13:37:12 -666.880781* 0.0002 Optimization terminated successfully. Current function value: 0.816723 Iterations: 321 Function evaluations: 649 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.8167230503465817 Vacancy Formation Energy (unrelaxed): 0.8953018188011583 Unrelaxed Cell Volume: 10010.888615694368 Relaxed Cell Volume: 10008.518137182047 Relaxation Volume: 2.370478512320915 Relaxed Cell Vector: [19.252559019746894, -9.626279306315874, 16.673205530955247, 5.359310076969222e-06, 4.870810874887749e-05, 31.178998318530965] Unrelaxed Cell Vector: [19.200794984679696, -9.600397492339848, 16.628376229589456, 0.0, 0.0, 31.354766912170405] Relaxed Cell: [[ 1.92525590e+01 0.00000000e+00 0.00000000e+00] [-9.62627931e+00 1.66732055e+01 0.00000000e+00] [ 5.35931008e-06 4.87081087e-05 3.11789983e+01]] Unrelaxed Cell: [[19.20079498 0. 0. ] [-9.60039749 16.62837623 0. ] [ 0. 0. 31.35476691]] Supercell Size: 7 Unrelaxed Cell: [[ 22.40092748 0. 0. ] [-11.20046374 19.39977227 0. ] [ 0. 0. 36.5805614 ]] Unrelaxed Cell Vector: [22.400927482126313, -11.200463741063157, 19.399772267854367, 0.0, 0.0, 36.58056139753214] Unrelaxed Cell Energy: -1062.7389508205872 Energy of Unrelaxed Cell With Vacancy: -1062.7389508205872 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:23 -1060.294467* 0.0843 FIRE: 1 13:37:23 -1060.294953* 0.0819 FIRE: 2 13:37:23 -1060.295869* 0.0772 FIRE: 3 13:37:23 -1060.297109* 0.0704 FIRE: 4 13:37:23 -1060.298533* 0.0616 FIRE: 5 13:37:23 -1060.299982* 0.0512 FIRE: 6 13:37:23 -1060.301305* 0.0395 FIRE: 7 13:37:23 -1060.302376* 0.0271 FIRE: 8 13:37:24 -1060.303169* 0.0130 FIRE: 9 13:37:24 -1060.303549* 0.0103 FIRE: 10 13:37:24 -1060.303495* 0.0152 FIRE: 11 13:37:24 -1060.303513* 0.0149 FIRE: 12 13:37:24 -1060.303547* 0.0144 FIRE: 13 13:37:24 -1060.303595* 0.0137 FIRE: 14 13:37:24 -1060.303654* 0.0127 FIRE: 15 13:37:24 -1060.303721* 0.0115 FIRE: 16 13:37:24 -1060.303792* 0.0100 FIRE: 17 13:37:24 -1060.303863* 0.0085 FIRE: 18 13:37:24 -1060.303936* 0.0066 FIRE: 19 13:37:24 -1060.304005* 0.0043 FIRE: 20 13:37:24 -1060.304063* 0.0037 FIRE: 21 13:37:24 -1060.304100* 0.0033 FIRE: 22 13:37:24 -1060.304115* 0.0037 FIRE: 23 13:37:24 -1060.304116* 0.0037 FIRE: 24 13:37:24 -1060.304118* 0.0036 FIRE: 25 13:37:24 -1060.304120* 0.0035 FIRE: 26 13:37:24 -1060.304124* 0.0034 FIRE: 27 13:37:24 -1060.304127* 0.0032 FIRE: 28 13:37:24 -1060.304132* 0.0030 FIRE: 29 13:37:24 -1060.304137* 0.0028 FIRE: 30 13:37:24 -1060.304142* 0.0025 FIRE: 31 13:37:24 -1060.304148* 0.0022 FIRE: 32 13:37:24 -1060.304155* 0.0019 FIRE: 33 13:37:24 -1060.304162* 0.0015 FIRE: 34 13:37:24 -1060.304169* 0.0012 FIRE: 35 13:37:24 -1060.304176* 0.0011 FIRE: 36 13:37:24 -1060.304182* 0.0012 FIRE: 37 13:37:24 -1060.304189* 0.0013 FIRE: 38 13:37:24 -1060.304196* 0.0013 FIRE: 39 13:37:24 -1060.304203* 0.0010 FIRE: 40 13:37:24 -1060.304210* 0.0007 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.775998 Iterations: 200 Function evaluations: 428 Current VFE: 0.7759979574689169 Energy of Supercell: -1062.7389508205872 Unrelaxed Cell Volume: 15896.920348070253 Current Relaxed Cell Volume: 15894.752590812772 Current Relaxation Volume: 2.1677572574808437 Current Cell: [[ 2.24620589e+01 0.00000000e+00 0.00000000e+00] [-1.12310294e+01 1.94527140e+01 0.00000000e+00] [ 3.32354597e-05 7.13980931e-05 3.63767594e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:32 -1060.413771* 0.0053 FIRE: 1 13:37:32 -1060.413774* 0.0052 FIRE: 2 13:37:32 -1060.413781* 0.0050 FIRE: 3 13:37:32 -1060.413790* 0.0046 FIRE: 4 13:37:32 -1060.413801* 0.0042 FIRE: 5 13:37:32 -1060.413813* 0.0038 FIRE: 6 13:37:32 -1060.413825* 0.0032 FIRE: 7 13:37:32 -1060.413836* 0.0027 FIRE: 8 13:37:32 -1060.413846* 0.0020 FIRE: 9 13:37:32 -1060.413855* 0.0015 FIRE: 10 13:37:32 -1060.413862* 0.0016 FIRE: 11 13:37:32 -1060.413867* 0.0017 FIRE: 12 13:37:32 -1060.413870* 0.0015 FIRE: 13 13:37:32 -1060.413871* 0.0015 FIRE: 14 13:37:32 -1060.413872* 0.0014 FIRE: 15 13:37:32 -1060.413872* 0.0014 FIRE: 16 13:37:32 -1060.413873* 0.0013 FIRE: 17 13:37:32 -1060.413874* 0.0012 FIRE: 18 13:37:32 -1060.413876* 0.0010 FIRE: 19 13:37:32 -1060.413877* 0.0009 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.775891 Iterations: 190 Function evaluations: 404 Current VFE: 0.7758914231969811 Energy of Supercell: -1062.7389508205872 Unrelaxed Cell Volume: 15896.920348070253 Current Relaxed Cell Volume: 15894.743388804018 Current Relaxation Volume: 2.176959266234917 Current Cell: [[ 2.24621175e+01 0.00000000e+00 0.00000000e+00] [-1.12310588e+01 1.94527644e+01 0.00000000e+00] [ 3.39549966e-05 7.15249241e-05 3.63765493e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:43 -1060.413877* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.775891 Iterations: 294 Function evaluations: 564 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:57 -1060.413877* 0.0009 FIRE: 1 13:37:57 -1060.413877* 0.0009 FIRE: 2 13:37:57 -1060.413878* 0.0008 FIRE: 3 13:37:57 -1060.413878* 0.0008 FIRE: 4 13:37:57 -1060.413879* 0.0007 FIRE: 5 13:37:57 -1060.413880* 0.0006 FIRE: 6 13:37:57 -1060.413881* 0.0005 FIRE: 7 13:37:57 -1060.413881* 0.0003 FIRE: 8 13:37:57 -1060.413882* 0.0003 FIRE: 9 13:37:57 -1060.413883* 0.0003 FIRE: 10 13:37:57 -1060.413884* 0.0002 FIRE: 11 13:37:57 -1060.413884* 0.0003 FIRE: 12 13:37:57 -1060.413885* 0.0004 FIRE: 13 13:37:57 -1060.413885* 0.0004 FIRE: 14 13:37:57 -1060.413886* 0.0005 FIRE: 15 13:37:57 -1060.413887* 0.0004 FIRE: 16 13:37:57 -1060.413888* 0.0003 FIRE: 17 13:37:57 -1060.413888* 0.0002 FIRE: 18 13:37:57 -1060.413888* 0.0002 FIRE: 19 13:37:57 -1060.413888* 0.0002 FIRE: 20 13:37:57 -1060.413888* 0.0002 Optimization terminated successfully. Current function value: 0.775880 Iterations: 348 Function evaluations: 690 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.7758803792125946 Vacancy Formation Energy (unrelaxed): 0.8953018188024089 Unrelaxed Cell Volume: 15896.920348070253 Relaxed Cell Volume: 15894.743388804018 Relaxation Volume: 2.176959266234917 Relaxed Cell Vector: [22.46211399588945, -11.231056022119226, 19.452761061899572, 1.0808346268555883e-06, 1.2735849299101397e-06, 36.37655753424015] Unrelaxed Cell Vector: [22.400927482126313, -11.200463741063157, 19.399772267854367, 0.0, 0.0, 36.58056139753214] Relaxed Cell: [[ 2.24621140e+01 0.00000000e+00 0.00000000e+00] [-1.12310560e+01 1.94527611e+01 0.00000000e+00] [ 1.08083463e-06 1.27358493e-06 3.63765575e+01]] Unrelaxed Cell: [[ 22.40092748 0. 0. ] [-11.20046374 19.39977227 0. ] [ 0. 0. 36.5805614 ]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.8953018188013289, 0.8953018188011583, 0.8953018188024089] Formation Energy By Size: [0.8460418003879226, 0.8167230503465817, 0.7758803792125946] Relaxation Volume By Size: [2.514626024028985, 2.370478512320915, 2.176959266234917] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.89530182 0.89530182] Fitting Results: (array([8.95301819e-01, 5.05914855e-11]), 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: [0.8460418 0.81672305] Fitting Results: (array([0.77645004, 8.69896979]), 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: [2.51462602 2.37047851] Fitting Results: (array([ 2.17247369, 42.76904194]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.89530182 0.89530182] Fitting Results: (array([ 8.95301819e-01, -7.29458567e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.81672305 0.77588038] Fitting Results: (array([ 0.70641568, 23.82639228]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.37047851 2.17695927] Fitting Results: (array([ 1.84782417, 112.89333783]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.89530182 0.89530182 0.89530182] Fitting Results: (array([ 8.95301819e-01, -1.75814264e-10]), array([5.06019184e-25]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.8460418 0.81672305 0.77588038] Fitting Results: (array([ 0.74505381, 13.08991584]), array([0.00019024]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.51462602 2.37047851 2.17695927] Fitting Results: (array([ 2.0269341 , 63.12360004]), array([0.00408803]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.89530182 0.89530182 0.89530182] Fitting Results: (array([ 8.95301819e-01, -4.91386058e-09, 2.01983571e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.8460418 0.81672305 0.77588038] Fitting Results: (array([ 0.63299256, 104.95894304, -391.63893735]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.51462602 2.37047851 2.17695927] Fitting Results: (array([ 1.50746580e+00, 4.88989332e+02, -1.81547152e+03]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.89530182 0.89530182 0.89530182] Fitting Results: (array([ 8.95301819e-01, -2.63831131e-09, 4.73501278e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.8460418 0.81672305 0.77588038] Fitting Results: (array([ 6.53139628e-01, 6.08368548e+01, -9.18102082e+02]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.51462602 2.37047851 2.17695927] Fitting Results: (array([ 1.60085906e+00, 2.84458099e+02, -4.25593072e+03]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.89530182 0.89530182 0.89530182] Fitting Results: (array([ 8.95301819e-01, -1.88726491e-09, 1.53441473e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.8460418 0.81672305 0.77588038] Fitting Results: (array([ 6.66258360e-01, 4.62743333e+01, -2.97517541e+03]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.51462602 2.37047851 2.17695927] Fitting Results: (array([ 1.66167192e+00, 2.16952444e+02, -1.37916476e+04]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[0.8953018188009244, 0.8953018188045357], [0.8953018188025434], [0.8953018188083225], [0.8953018188072835], [0.8953018188066072]] Formation Energy Fits By Size: [[0.7764500420480366, 0.7064156787012467], [0.7450538070176244], [0.6329925558376762], [0.6531396280818391], [0.6662583602684544]] Relaxation Volume Fits By Size: [[2.1724736885460936, 1.847824170529597], [2.026934097935635], [1.5074658048671412], [1.6008590618476206], [1.6616719239605076]] [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" 0.8953018188045357 "source-unit" "eV" "source-std-uncert-value" 1.1043984386561272e-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" [ "hcp" ] } "host-a" { "source-value" 3.2001324974466163 "source-unit" "angstrom" } "host-b" { "source-value" 3.200132497446616 "source-unit" "angstrom" } "host-c" { "source-value" 5.225794485361734 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5491821440533884 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.2001324974466163 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.200132497446616 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.225794485361734 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } { "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" 0.7064156787012467 "source-unit" "eV" "source-std-uncert-value" 0.07342312369416432 } "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" [ "hcp" ] } "host-a" { "source-value" 3.2001324974466163 "source-unit" "angstrom" } "host-b" { "source-value" 3.200132497446616 "source-unit" "angstrom" } "host-c" { "source-value" 5.225794485361734 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5491821440533884 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.2001324974466163 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.200132497446616 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.225794485361734 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.847824170529597 "source-unit" "angstrom^3" "source-std-uncert-value" 0.34036216671291186 } "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" [ "hcp" ] } "host-a" { "source-value" 3.2001324974466163 "source-unit" "angstrom" } "host-b" { "source-value" 3.200132497446616 "source-unit" "angstrom" } "host-c" { "source-value" 5.225794485361734 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } } ]