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_KimJungLee_2012_LiMg__MO_427397414195_002 [3.200132501497865, 5.225794491977395] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.00066251 0. 0. ] [-8.00033125 13.85698021 0. ] [ 0. 0. 26.12897246]] Unrelaxed Cell Vector: [16.000662507489324, -8.000331253744662, 13.856980208866972, 0.0, 0.0, 26.128972459886977] Unrelaxed Cell Energy: -387.29553600935463 Energy of Unrelaxed Cell With Vacancy: -387.29553600935463 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:18 -384.851052* 0.0843 FIRE: 1 13:36:18 -384.851538* 0.0819 FIRE: 2 13:36:18 -384.852454* 0.0772 FIRE: 3 13:36:18 -384.853694* 0.0704 FIRE: 4 13:36:18 -384.855116* 0.0616 FIRE: 5 13:36:18 -384.856563* 0.0512 FIRE: 6 13:36:18 -384.857884* 0.0395 FIRE: 7 13:36:18 -384.858951* 0.0271 FIRE: 8 13:36:18 -384.859740* 0.0130 FIRE: 9 13:36:18 -384.860109* 0.0103 FIRE: 10 13:36:18 -384.860034* 0.0152 FIRE: 11 13:36:18 -384.860051* 0.0150 FIRE: 12 13:36:18 -384.860082* 0.0145 FIRE: 13 13:36:18 -384.860126* 0.0137 FIRE: 14 13:36:18 -384.860180* 0.0127 FIRE: 15 13:36:18 -384.860241* 0.0115 FIRE: 16 13:36:18 -384.860305* 0.0102 FIRE: 17 13:36:18 -384.860367* 0.0086 FIRE: 18 13:36:18 -384.860431* 0.0067 FIRE: 19 13:36:18 -384.860488* 0.0045 FIRE: 20 13:36:18 -384.860531* 0.0030 FIRE: 21 13:36:18 -384.860553* 0.0025 FIRE: 22 13:36:18 -384.860552* 0.0034 FIRE: 23 13:36:18 -384.860553* 0.0033 FIRE: 24 13:36:18 -384.860554* 0.0033 FIRE: 25 13:36:18 -384.860556* 0.0031 FIRE: 26 13:36:18 -384.860559* 0.0030 FIRE: 27 13:36:18 -384.860562* 0.0028 FIRE: 28 13:36:18 -384.860566* 0.0026 FIRE: 29 13:36:18 -384.860569* 0.0024 FIRE: 30 13:36:18 -384.860574* 0.0021 FIRE: 31 13:36:18 -384.860578* 0.0018 FIRE: 32 13:36:18 -384.860583* 0.0014 FIRE: 33 13:36:18 -384.860587* 0.0011 FIRE: 34 13:36:18 -384.860591* 0.0011 FIRE: 35 13:36:18 -384.860594* 0.0010 FIRE: 36 13:36:18 -384.860597* 0.0011 FIRE: 37 13:36:18 -384.860599* 0.0012 FIRE: 38 13:36:18 -384.860602* 0.0012 FIRE: 39 13:36:18 -384.860606* 0.0011 FIRE: 40 13:36:18 -384.860611* 0.0010 FIRE: 41 13:36:18 -384.860615* 0.0007 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.846150 Iterations: 216 Function evaluations: 443 Current VFE: 0.8461498171974426 Energy of Supercell: -387.29553600935463 Unrelaxed Cell Volume: 5793.3383412700305 Current Relaxed Cell Volume: 5790.835100285757 Current Relaxation Volume: 2.5032409842733614 Current Cell: [[ 1.60425814e+01 0.00000000e+00 0.00000000e+00] [-8.02129069e+00 1.38932834e+01 0.00000000e+00] [ 1.06750046e-04 -3.90473879e-05 2.59813703e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:20 -384.900204* 0.0055 FIRE: 1 13:36:20 -384.900208* 0.0054 FIRE: 2 13:36:20 -384.900214* 0.0052 FIRE: 3 13:36:20 -384.900223* 0.0049 FIRE: 4 13:36:20 -384.900234* 0.0044 FIRE: 5 13:36:20 -384.900246* 0.0039 FIRE: 6 13:36:20 -384.900258* 0.0034 FIRE: 7 13:36:20 -384.900269* 0.0028 FIRE: 8 13:36:20 -384.900280* 0.0022 FIRE: 9 13:36:20 -384.900289* 0.0015 FIRE: 10 13:36:20 -384.900296* 0.0016 FIRE: 11 13:36:20 -384.900300* 0.0016 FIRE: 12 13:36:20 -384.900302* 0.0014 FIRE: 13 13:36:20 -384.900302* 0.0014 FIRE: 14 13:36:20 -384.900302* 0.0014 FIRE: 15 13:36:20 -384.900303* 0.0013 FIRE: 16 13:36:20 -384.900304* 0.0012 FIRE: 17 13:36:20 -384.900305* 0.0011 FIRE: 18 13:36:20 -384.900306* 0.0010 FIRE: 19 13:36:20 -384.900307* 0.0009 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.846047 Iterations: 349 Function evaluations: 644 Current VFE: 0.8460470883222229 Energy of Supercell: -387.29553600935463 Unrelaxed Cell Volume: 5793.3383412700305 Current Relaxed Cell Volume: 5790.8239057663795 Current Relaxation Volume: 2.5144355036509296 Current Cell: [[ 1.60426872e+01 0.00000000e+00 0.00000000e+00] [-8.02134369e+00 1.38933746e+01 0.00000000e+00] [ 2.13043169e-05 -6.65866616e-05 2.59809782e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:25 -384.900307* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.846047 Iterations: 350 Function evaluations: 640 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:29 -384.900307* 0.0009 FIRE: 1 13:36:29 -384.900307* 0.0009 FIRE: 2 13:36:29 -384.900307* 0.0009 FIRE: 3 13:36:29 -384.900308* 0.0008 FIRE: 4 13:36:29 -384.900308* 0.0007 FIRE: 5 13:36:29 -384.900308* 0.0007 FIRE: 6 13:36:29 -384.900309* 0.0006 FIRE: 7 13:36:29 -384.900309* 0.0005 FIRE: 8 13:36:29 -384.900310* 0.0004 FIRE: 9 13:36:29 -384.900310* 0.0003 FIRE: 10 13:36:29 -384.900311* 0.0002 FIRE: 11 13:36:29 -384.900311* 0.0003 FIRE: 12 13:36:29 -384.900311* 0.0004 FIRE: 13 13:36:29 -384.900312* 0.0004 FIRE: 14 13:36:29 -384.900312* 0.0003 FIRE: 15 13:36:29 -384.900312* 0.0002 FIRE: 16 13:36:29 -384.900312* 0.0001 FIRE: 17 13:36:29 -384.900312* 0.0001 FIRE: 18 13:36:29 -384.900312* 0.0001 FIRE: 19 13:36:29 -384.900312* 0.0001 FIRE: 20 13:36:29 -384.900312* 0.0001 Optimization terminated successfully. Current function value: 0.846042 Iterations: 373 Function evaluations: 712 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.8460417977778434 Vacancy Formation Energy (unrelaxed): 0.8953018207685091 Unrelaxed Cell Volume: 5793.3383412700305 Relaxed Cell Volume: 5790.8239057663795 Relaxation Volume: 2.5144355036509296 Relaxed Cell Vector: [16.042683659131363, -8.021341384751807, 13.89337162480144, 1.6522203274546581e-07, -5.749420216487359e-07, 25.98097713438308] Unrelaxed Cell Vector: [16.000662507489324, -8.000331253744662, 13.856980208866972, 0.0, 0.0, 26.128972459886977] Relaxed Cell: [[ 1.60426837e+01 0.00000000e+00 0.00000000e+00] [-8.02134138e+00 1.38933716e+01 0.00000000e+00] [ 1.65222033e-07 -5.74942022e-07 2.59809771e+01]] Unrelaxed Cell: [[16.00066251 0. 0. ] [-8.00033125 13.85698021 0. ] [ 0. 0. 26.12897246]] Supercell Size: 6 Unrelaxed Cell: [[19.20079501 0. 0. ] [-9.6003975 16.62837625 0. ] [ 0. 0. 31.35476695]] Unrelaxed Cell Vector: [19.20079500898719, -9.600397504493595, 16.628376250640365, 0.0, 0.0, 31.35476695186437] Unrelaxed Cell Energy: -669.2466862241596 Energy of Unrelaxed Cell With Vacancy: -669.2466862241596 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:32 -666.802202* 0.0843 FIRE: 1 13:36:32 -666.802689* 0.0819 FIRE: 2 13:36:32 -666.803605* 0.0772 FIRE: 3 13:36:32 -666.804845* 0.0704 FIRE: 4 13:36:32 -666.806268* 0.0616 FIRE: 5 13:36:32 -666.807717* 0.0512 FIRE: 6 13:36:32 -666.809040* 0.0395 FIRE: 7 13:36:32 -666.810111* 0.0271 FIRE: 8 13:36:32 -666.810904* 0.0130 FIRE: 9 13:36:32 -666.811282* 0.0103 FIRE: 10 13:36:32 -666.811227* 0.0152 FIRE: 11 13:36:32 -666.811244* 0.0149 FIRE: 12 13:36:32 -666.811278* 0.0144 FIRE: 13 13:36:32 -666.811326* 0.0137 FIRE: 14 13:36:32 -666.811384* 0.0127 FIRE: 15 13:36:32 -666.811451* 0.0115 FIRE: 16 13:36:32 -666.811521* 0.0100 FIRE: 17 13:36:32 -666.811590* 0.0085 FIRE: 18 13:36:32 -666.811661* 0.0066 FIRE: 19 13:36:32 -666.811727* 0.0043 FIRE: 20 13:36:32 -666.811781* 0.0036 FIRE: 21 13:36:32 -666.811813* 0.0032 FIRE: 22 13:36:32 -666.811820* 0.0037 FIRE: 23 13:36:32 -666.811821* 0.0037 FIRE: 24 13:36:33 -666.811822* 0.0036 FIRE: 25 13:36:33 -666.811825* 0.0035 FIRE: 26 13:36:33 -666.811827* 0.0034 FIRE: 27 13:36:33 -666.811831* 0.0032 FIRE: 28 13:36:33 -666.811835* 0.0030 FIRE: 29 13:36:33 -666.811839* 0.0028 FIRE: 30 13:36:33 -666.811843* 0.0025 FIRE: 31 13:36:33 -666.811848* 0.0022 FIRE: 32 13:36:33 -666.811854* 0.0018 FIRE: 33 13:36:33 -666.811859* 0.0014 FIRE: 34 13:36:33 -666.811864* 0.0009 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.816870 Iterations: 204 Function evaluations: 425 Current VFE: 0.8168697248154331 Energy of Supercell: -669.2466862241596 Unrelaxed Cell Volume: 10010.88865371462 Current Relaxed Cell Volume: 10008.535765291488 Current Relaxation Volume: 2.352888423132754 Current Cell: [[ 1.92524920e+01 0.00000000e+00 0.00000000e+00] [-9.62624577e+00 1.66731472e+01 0.00000000e+00] [ 6.00937620e-05 4.03214714e-05 3.11792748e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:36 -666.880634* 0.0057 FIRE: 1 13:36:36 -666.880638* 0.0056 FIRE: 2 13:36:36 -666.880646* 0.0053 FIRE: 3 13:36:36 -666.880657* 0.0050 FIRE: 4 13:36:36 -666.880669* 0.0045 FIRE: 5 13:36:36 -666.880683* 0.0040 FIRE: 6 13:36:36 -666.880697* 0.0034 FIRE: 7 13:36:36 -666.880711* 0.0028 FIRE: 8 13:36:36 -666.880724* 0.0021 FIRE: 9 13:36:36 -666.880736* 0.0015 FIRE: 10 13:36:36 -666.880746* 0.0015 FIRE: 11 13:36:36 -666.880754* 0.0015 FIRE: 12 13:36:36 -666.880759* 0.0014 FIRE: 13 13:36:36 -666.880763* 0.0015 FIRE: 14 13:36:36 -666.880764* 0.0016 FIRE: 15 13:36:36 -666.880765* 0.0015 FIRE: 16 13:36:36 -666.880766* 0.0015 FIRE: 17 13:36:36 -666.880767* 0.0014 FIRE: 18 13:36:36 -666.880768* 0.0013 FIRE: 19 13:36:36 -666.880770* 0.0011 FIRE: 20 13:36:36 -666.880772* 0.0010 Relaxation Completed. Steps: 20 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.816732 Iterations: 185 Function evaluations: 401 Current VFE: 0.8167320955823243 Energy of Supercell: -669.2466862241596 Unrelaxed Cell Volume: 10010.88865371462 Current Relaxed Cell Volume: 10008.518003118848 Current Relaxation Volume: 2.3706505957725312 Current Cell: [[ 1.92525723e+01 0.00000000e+00 0.00000000e+00] [-9.62628611e+00 1.66732170e+01 0.00000000e+00] [ 5.98121600e-05 4.12180709e-05 3.11789590e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:39 -666.880772* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.816732 Iterations: 239 Function evaluations: 473 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:43 -666.880772* 0.0010 FIRE: 1 13:36:43 -666.880772* 0.0009 FIRE: 2 13:36:43 -666.880773* 0.0009 FIRE: 3 13:36:43 -666.880773* 0.0009 FIRE: 4 13:36:43 -666.880774* 0.0008 FIRE: 5 13:36:43 -666.880775* 0.0007 FIRE: 6 13:36:43 -666.880775* 0.0006 FIRE: 7 13:36:43 -666.880776* 0.0005 FIRE: 8 13:36:43 -666.880777* 0.0003 FIRE: 9 13:36:43 -666.880778* 0.0002 FIRE: 10 13:36:43 -666.880779* 0.0002 FIRE: 11 13:36:43 -666.880779* 0.0002 FIRE: 12 13:36:43 -666.880780* 0.0003 FIRE: 13 13:36:43 -666.880780* 0.0004 FIRE: 14 13:36:43 -666.880780* 0.0005 FIRE: 15 13:36:43 -666.880780* 0.0004 FIRE: 16 13:36:43 -666.880781* 0.0004 FIRE: 17 13:36:43 -666.880781* 0.0003 FIRE: 18 13:36:43 -666.880781* 0.0003 FIRE: 19 13:36:43 -666.880781* 0.0003 FIRE: 20 13:36:43 -666.880781* 0.0002 Optimization terminated successfully. Current function value: 0.816723 Iterations: 386 Function evaluations: 743 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.8167230509690171 Vacancy Formation Energy (unrelaxed): 0.895301820768168 Unrelaxed Cell Volume: 10010.88865371462 Relaxed Cell Volume: 10008.518003118848 Relaxation Volume: 2.3706505957725312 Relaxed Cell Vector: [19.252559598437315, -9.626280089009366, 16.673205395983782, 1.0998646077913639e-07, 2.428455412122624e-07, 31.178998336837857] Unrelaxed Cell Vector: [19.20079500898719, -9.600397504493595, 16.628376250640365, 0.0, 0.0, 31.35476695186437] Relaxed Cell: [[ 1.92525596e+01 0.00000000e+00 0.00000000e+00] [-9.62628009e+00 1.66732054e+01 0.00000000e+00] [ 1.09986461e-07 2.42845541e-07 3.11789983e+01]] Unrelaxed Cell: [[19.20079501 0. 0. ] [-9.6003975 16.62837625 0. ] [ 0. 0. 31.35476695]] Supercell Size: 7 Unrelaxed Cell: [[ 22.40092751 0. 0. ] [-11.20046376 19.39977229 0. ] [ 0. 0. 36.58056144]] Unrelaxed Cell Vector: [22.400927510485054, -11.200463755242527, 19.39977229241376, 0.0, 0.0, 36.580561443841766] Unrelaxed Cell Energy: -1062.738950809706 Energy of Unrelaxed Cell With Vacancy: -1062.738950809706 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:49 -1060.294467* 0.0843 FIRE: 1 13:36:49 -1060.294953* 0.0819 FIRE: 2 13:36:49 -1060.295869* 0.0772 FIRE: 3 13:36:49 -1060.297109* 0.0704 FIRE: 4 13:36:49 -1060.298533* 0.0616 FIRE: 5 13:36:49 -1060.299982* 0.0512 FIRE: 6 13:36:49 -1060.301305* 0.0395 FIRE: 7 13:36:49 -1060.302376* 0.0271 FIRE: 8 13:36:49 -1060.303169* 0.0130 FIRE: 9 13:36:49 -1060.303549* 0.0103 FIRE: 10 13:36:49 -1060.303495* 0.0152 FIRE: 11 13:36:49 -1060.303513* 0.0149 FIRE: 12 13:36:49 -1060.303547* 0.0144 FIRE: 13 13:36:49 -1060.303595* 0.0137 FIRE: 14 13:36:49 -1060.303654* 0.0127 FIRE: 15 13:36:49 -1060.303721* 0.0115 FIRE: 16 13:36:49 -1060.303792* 0.0100 FIRE: 17 13:36:49 -1060.303863* 0.0085 FIRE: 18 13:36:49 -1060.303936* 0.0066 FIRE: 19 13:36:49 -1060.304005* 0.0043 FIRE: 20 13:36:49 -1060.304063* 0.0037 FIRE: 21 13:36:49 -1060.304100* 0.0033 FIRE: 22 13:36:49 -1060.304115* 0.0037 FIRE: 23 13:36:49 -1060.304116* 0.0037 FIRE: 24 13:36:49 -1060.304118* 0.0036 FIRE: 25 13:36:49 -1060.304120* 0.0035 FIRE: 26 13:36:49 -1060.304124* 0.0034 FIRE: 27 13:36:49 -1060.304127* 0.0032 FIRE: 28 13:36:49 -1060.304132* 0.0030 FIRE: 29 13:36:49 -1060.304137* 0.0028 FIRE: 30 13:36:49 -1060.304142* 0.0025 FIRE: 31 13:36:49 -1060.304148* 0.0022 FIRE: 32 13:36:49 -1060.304155* 0.0019 FIRE: 33 13:36:49 -1060.304162* 0.0015 FIRE: 34 13:36:49 -1060.304169* 0.0012 FIRE: 35 13:36:49 -1060.304176* 0.0011 FIRE: 36 13:36:49 -1060.304182* 0.0012 FIRE: 37 13:36:49 -1060.304189* 0.0013 FIRE: 38 13:36:49 -1060.304196* 0.0013 FIRE: 39 13:36:49 -1060.304203* 0.0010 FIRE: 40 13:36:49 -1060.304210* 0.0007 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.775998 Iterations: 208 Function evaluations: 439 Current VFE: 0.7759979666766412 Energy of Supercell: -1062.738950809706 Unrelaxed Cell Volume: 15896.92040844498 Current Relaxed Cell Volume: 15894.752253384415 Current Relaxation Volume: 2.168155060564459 Current Cell: [[ 2.24620590e+01 0.00000000e+00 0.00000000e+00] [-1.12310297e+01 1.94527135e+01 0.00000000e+00] [ 7.14043114e-05 3.32217983e-05 3.63767595e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:56 -1060.413771* 0.0053 FIRE: 1 13:36:56 -1060.413774* 0.0052 FIRE: 2 13:36:56 -1060.413781* 0.0050 FIRE: 3 13:36:56 -1060.413790* 0.0046 FIRE: 4 13:36:56 -1060.413801* 0.0042 FIRE: 5 13:36:56 -1060.413813* 0.0038 FIRE: 6 13:36:56 -1060.413825* 0.0032 FIRE: 7 13:36:56 -1060.413836* 0.0027 FIRE: 8 13:36:56 -1060.413846* 0.0020 FIRE: 9 13:36:56 -1060.413855* 0.0015 FIRE: 10 13:36:56 -1060.413862* 0.0016 FIRE: 11 13:36:56 -1060.413867* 0.0017 FIRE: 12 13:36:56 -1060.413870* 0.0015 FIRE: 13 13:36:56 -1060.413871* 0.0015 FIRE: 14 13:36:56 -1060.413872* 0.0014 FIRE: 15 13:36:56 -1060.413872* 0.0014 FIRE: 16 13:36:56 -1060.413873* 0.0013 FIRE: 17 13:36:56 -1060.413874* 0.0012 FIRE: 18 13:36:57 -1060.413876* 0.0010 FIRE: 19 13:36:57 -1060.413877* 0.0009 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.775891 Iterations: 176 Function evaluations: 383 Current VFE: 0.7758914319445012 Energy of Supercell: -1062.738950809706 Unrelaxed Cell Volume: 15896.92040844498 Current Relaxed Cell Volume: 15894.743407161199 Current Relaxation Volume: 2.1770012837805552 Current Cell: [[ 2.24621176e+01 0.00000000e+00 0.00000000e+00] [-1.12310585e+01 1.94527644e+01 0.00000000e+00] [ 7.16149867e-05 3.39299136e-05 3.63765492e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:02 -1060.413877* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.775891 Iterations: 269 Function evaluations: 538 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:10 -1060.413877* 0.0009 FIRE: 1 13:37:10 -1060.413877* 0.0009 FIRE: 2 13:37:10 -1060.413878* 0.0008 FIRE: 3 13:37:10 -1060.413878* 0.0008 FIRE: 4 13:37:10 -1060.413879* 0.0007 FIRE: 5 13:37:10 -1060.413880* 0.0006 FIRE: 6 13:37:10 -1060.413881* 0.0005 FIRE: 7 13:37:10 -1060.413881* 0.0003 FIRE: 8 13:37:10 -1060.413882* 0.0003 FIRE: 9 13:37:10 -1060.413883* 0.0003 FIRE: 10 13:37:10 -1060.413884* 0.0002 FIRE: 11 13:37:10 -1060.413884* 0.0003 FIRE: 12 13:37:10 -1060.413885* 0.0004 FIRE: 13 13:37:10 -1060.413885* 0.0004 FIRE: 14 13:37:10 -1060.413886* 0.0005 FIRE: 15 13:37:10 -1060.413887* 0.0004 FIRE: 16 13:37:10 -1060.413888* 0.0003 FIRE: 17 13:37:10 -1060.413888* 0.0002 FIRE: 18 13:37:10 -1060.413888* 0.0002 FIRE: 19 13:37:10 -1060.413888* 0.0002 FIRE: 20 13:37:10 -1060.413888* 0.0002 Optimization terminated successfully. Current function value: 0.775880 Iterations: 347 Function evaluations: 704 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.775880387543566 Vacancy Formation Energy (unrelaxed): 0.8953018207691912 Unrelaxed Cell Volume: 15896.92040844498 Relaxed Cell Volume: 15894.743407161199 Relaxation Volume: 2.1770012837805552 Relaxed Cell Vector: [22.462114008518235, -11.231057079314905, 19.45276109010438, 2.3771430119532708e-07, 4.7510446318517803e-07, 36.37655739183475] Unrelaxed Cell Vector: [22.400927510485054, -11.200463755242527, 19.39977229241376, 0.0, 0.0, 36.580561443841766] Relaxed Cell: [[ 2.24621140e+01 0.00000000e+00 0.00000000e+00] [-1.12310571e+01 1.94527611e+01 0.00000000e+00] [ 2.37714301e-07 4.75104463e-07 3.63765574e+01]] Unrelaxed Cell: [[ 22.40092751 0. 0. ] [-11.20046376 19.39977229 0. ] [ 0. 0. 36.58056144]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.8953018207685091, 0.895301820768168, 0.8953018207691912] Formation Energy By Size: [0.8460417977778434, 0.8167230509690171, 0.775880387543566] Relaxation Volume By Size: [2.5144355036509296, 2.3706505957725312, 2.1770012837805552] [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([8.95301821e-01, 1.01136385e-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: [0.8460418 0.81672305] Fitting Results: (array([0.77645005, 8.69896883]), 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: [2.5144355 2.3706506] Fitting Results: (array([ 2.17314385, 42.66145618]), 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([ 8.95301821e-01, -5.96829735e-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 0.77588039] Fitting Results: (array([ 0.7064157 , 23.82638778]), 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: [2.3706506 2.17700128] Fitting Results: (array([ 1.84764497, 112.96921438]), 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([ 8.95301821e-01, -1.01484007e-10]), array([4.0505286e-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 0.77588039] Fitting Results: (array([ 0.74505382, 13.08991385]), 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: [2.5144355 2.3706506 2.17700128] Fitting Results: (array([ 2.0272235 , 63.06926679]), array([0.00410945]), 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([ 8.95301821e-01, -4.34056449e-09, 1.80712589e-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 0.77588039] Fitting Results: (array([ 0.63299259, 104.95891957, -391.63884576]), 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: [2.5144355 2.3706506 2.17700128] Fitting Results: (array([ 1.50639615e+00, 4.90049168e+02, -1.82022124e+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([ 8.95301821e-01, -2.30465436e-09, 4.23636641e-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 0.77588039] Fitting Results: (array([ 6.53139662e-01, 6.08368417e+01, -9.18101867e+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: [2.5144355 2.3706506 2.17700128] Fitting Results: (array([ 1.60003374e+00, 2.84982831e+02, -4.26706528e+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([ 8.95301821e-01, -1.63270100e-09, 1.37282481e-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 0.77588039] Fitting Results: (array([ 6.66258391e-01, 4.62743235e+01, -2.97517471e+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: [2.5144355 2.3706506 2.17700128] Fitting Results: (array([ 1.66100571e+00, 2.17300564e+02, -1.38277300e+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: [[0.8953018207676999, 0.8953018207709315], [0.8953018207691485], [0.895301820774319], [0.8953018207733894], [0.8953018207727845]] Formation Energy Fits By Size: [[0.7764500471107394, 0.7064157001427991], [0.7450538194229259], [0.6329925944506034], [0.6531396619829954], [0.666258391101549]] Relaxation Volume Fits By Size: [[2.1731438541813257, 1.847644973620974], [2.0272234964048845], [1.5063961472270582], [1.6000337438104801], [1.661005707244628]] [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" 0.8953018207709315 "source-unit" "eV" "source-std-uncert-value" 1.1044400935134556e-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" 3.200132501497865 "source-unit" "angstrom" } "host-b" { "source-value" 3.200132501497865 "source-unit" "angstrom" } "host-c" { "source-value" 5.225794491977395 "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" 1.5491821440374471 "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" 3.200132501497865 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.200132501497865 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.225794491977395 "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" 0.7064157001427991 "source-unit" "eV" "source-std-uncert-value" 0.07342310652285239 } "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" 3.200132501497865 "source-unit" "angstrom" } "host-b" { "source-value" 3.200132501497865 "source-unit" "angstrom" } "host-c" { "source-value" 5.225794491977395 "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" 1.5491821440374471 "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" 3.200132501497865 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.200132501497865 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.225794491977395 "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" 1.847644973620974 "source-unit" "angstrom^3" "source-std-uncert-value" 0.34125285006575207 } "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" 3.200132501497865 "source-unit" "angstrom" } "host-b" { "source-value" 3.200132501497865 "source-unit" "angstrom" } "host-c" { "source-value" 5.225794491977395 "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" ] } } ]