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 EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005 [4.050180745124819] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.20072298 0. 0. ] [ 0. 16.20072298 0. ] [ 0. 0. 16.20072298]] Unrelaxed Cell Vector: [16.200722980499275, 0.0, 16.200722980499275, 0.0, 0.0, 16.200722980499275] Unrelaxed Cell Energy: -916.4806327091436 Energy of Unrelaxed Cell With Vacancy: -916.4806327091436 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:34 -912.104541* 0.2957 FIRE: 1 16:41:34 -912.114170* 0.2835 FIRE: 2 16:41:34 -912.133236* 0.2597 FIRE: 3 16:41:34 -912.158378* 0.2246 FIRE: 4 16:41:34 -912.184590* 0.1791 FIRE: 5 16:41:34 -912.207867* 0.1254 FIRE: 6 16:41:34 -912.224869* 0.0661 FIRE: 7 16:41:34 -912.233379* 0.0545 FIRE: 8 16:41:34 -912.233698* 0.0519 FIRE: 9 16:41:34 -912.234017* 0.0509 FIRE: 10 16:41:34 -912.234495* 0.0487 FIRE: 11 16:41:34 -912.235461* 0.0456 FIRE: 12 16:41:34 -912.236440* 0.0429 FIRE: 13 16:41:34 -912.237453* 0.0397 FIRE: 14 16:41:34 -912.238697* 0.0360 FIRE: 15 16:41:34 -912.239954* 0.0319 FIRE: 16 16:41:34 -912.241160* 0.0269 FIRE: 17 16:41:34 -912.242193* 0.0210 FIRE: 18 16:41:34 -912.243098* 0.0143 FIRE: 19 16:41:34 -912.243526* 0.0121 FIRE: 20 16:41:34 -912.243397* 0.0208 FIRE: 21 16:41:34 -912.243464* 0.0206 FIRE: 22 16:41:34 -912.243412* 0.0201 FIRE: 23 16:41:34 -912.243470* 0.0195 FIRE: 24 16:41:34 -912.243638* 0.0186 FIRE: 25 16:41:34 -912.243632* 0.0176 FIRE: 26 16:41:34 -912.243728* 0.0164 FIRE: 27 16:41:34 -912.243829* 0.0150 FIRE: 28 16:41:34 -912.243850* 0.0133 FIRE: 29 16:41:34 -912.244018* 0.0112 FIRE: 30 16:41:34 -912.244140* 0.0088 FIRE: 31 16:41:34 -912.244253* 0.0060 FIRE: 32 16:41:34 -912.244348* 0.0053 FIRE: 33 16:41:34 -912.244511* 0.0058 FIRE: 34 16:41:34 -912.244558* 0.0060 FIRE: 35 16:41:34 -912.244687* 0.0058 FIRE: 36 16:41:34 -912.244678* 0.0068 FIRE: 37 16:41:34 -912.244817* 0.0072 FIRE: 38 16:41:34 -912.244817* 0.0064 FIRE: 39 16:41:34 -912.244834* 0.0043 FIRE: 40 16:41:34 -912.244836* 0.0042 FIRE: 41 16:41:34 -912.244839* 0.0040 FIRE: 42 16:41:34 -912.244844* 0.0037 FIRE: 43 16:41:34 -912.244850* 0.0034 FIRE: 44 16:41:34 -912.244857* 0.0029 FIRE: 45 16:41:34 -912.244863* 0.0024 FIRE: 46 16:41:34 -912.244870* 0.0019 FIRE: 47 16:41:34 -912.244876* 0.0014 FIRE: 48 16:41:34 -912.244881* 0.0013 FIRE: 49 16:41:34 -912.244885* 0.0012 FIRE: 50 16:41:34 -912.244888* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.652197 Iterations: 501 Function evaluations: 909 Current VFE: 0.6521966221598632 Energy of Supercell: -916.4806327091436 Unrelaxed Cell Volume: 4252.097242410327 Current Relaxed Cell Volume: 4245.507227102362 Current Relaxation Volume: 6.5900153079655865 Current Cell: [[ 1.61915565e+01 0.00000000e+00 0.00000000e+00] [ 1.17542986e-04 1.61939161e+01 0.00000000e+00] [ 5.39081424e-05 -6.00171325e-05 1.61915751e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:38 -912.248434* 0.0019 FIRE: 1 16:41:38 -912.248427* 0.0018 FIRE: 2 16:41:38 -912.248428* 0.0017 FIRE: 3 16:41:38 -912.248423* 0.0016 FIRE: 4 16:41:38 -912.248425* 0.0014 FIRE: 5 16:41:38 -912.248428* 0.0011 FIRE: 6 16:41:38 -912.248430* 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.652174 Iterations: 279 Function evaluations: 529 Current VFE: 0.6521743260935864 Energy of Supercell: -916.4806327091436 Unrelaxed Cell Volume: 4252.097242410327 Current Relaxed Cell Volume: 4245.563325835973 Current Relaxation Volume: 6.533916574354407 Current Cell: [[ 1.61917020e+01 0.00000000e+00 0.00000000e+00] [ 1.15834689e-04 1.61938394e+01 0.00000000e+00] [ 5.35040282e-05 -6.11116943e-05 1.61917203e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:40 -912.248456* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.652174 Iterations: 104 Function evaluations: 311 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:42 -912.248456* 0.0009 FIRE: 1 16:41:42 -912.248456* 0.0008 FIRE: 2 16:41:42 -912.248457* 0.0008 FIRE: 3 16:41:42 -912.248457* 0.0007 FIRE: 4 16:41:42 -912.248458* 0.0007 FIRE: 5 16:41:42 -912.248459* 0.0006 FIRE: 6 16:41:42 -912.248459* 0.0005 FIRE: 7 16:41:42 -912.248460* 0.0004 FIRE: 8 16:41:42 -912.248461* 0.0003 FIRE: 9 16:41:42 -912.248461* 0.0001 FIRE: 10 16:41:42 -912.248462* 0.0001 FIRE: 11 16:41:42 -912.248462* 0.0002 FIRE: 12 16:41:42 -912.248462* 0.0002 FIRE: 13 16:41:42 -912.248462* 0.0001 FIRE: 14 16:41:42 -912.248462* 0.0001 FIRE: 15 16:41:42 -912.248462* 0.0001 FIRE: 16 16:41:42 -912.248462* 0.0001 FIRE: 17 16:41:42 -912.248462* 0.0001 FIRE: 18 16:41:42 -912.248462* 0.0001 FIRE: 19 16:41:42 -912.248462* 0.0001 FIRE: 20 16:41:42 -912.248462* 0.0001 Optimization terminated successfully. Current function value: 0.652081 Iterations: 376 Function evaluations: 732 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6520808929062696 Vacancy Formation Energy (unrelaxed): 0.7960897093749963 Unrelaxed Cell Volume: 4252.097242410327 Relaxed Cell Volume: 4245.563325835973 Relaxation Volume: 6.533916574354407 Relaxed Cell Vector: [16.192336941934826, 0.0001187618487827501, 16.192290550422577, 5.51175247561529e-05, -5.958381456698674e-05, 16.19234500631667] Unrelaxed Cell Vector: [16.200722980499275, 0.0, 16.200722980499275, 0.0, 0.0, 16.200722980499275] Relaxed Cell: [[ 1.61923369e+01 0.00000000e+00 0.00000000e+00] [ 1.18761849e-04 1.61922906e+01 0.00000000e+00] [ 5.51175248e-05 -5.95838146e-05 1.61923450e+01]] Unrelaxed Cell: [[16.20072298 0. 0. ] [ 0. 16.20072298 0. ] [ 0. 0. 16.20072298]] Supercell Size: 5 Unrelaxed Cell: [[20.25090373 0. 0. ] [ 0. 20.25090373 0. ] [ 0. 0. 20.25090373]] Unrelaxed Cell Vector: [20.250903725624095, 0.0, 20.250903725624095, 0.0, 0.0, 20.250903725624095] Unrelaxed Cell Energy: -1790.001235760319 Energy of Unrelaxed Cell With Vacancy: -1790.001235760319 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:45 -1785.625144* 0.2957 FIRE: 1 16:41:45 -1785.634681* 0.2835 FIRE: 2 16:41:45 -1785.653376* 0.2597 FIRE: 3 16:41:45 -1785.678659* 0.2246 FIRE: 4 16:41:45 -1785.705057* 0.1791 FIRE: 5 16:41:45 -1785.727781* 0.1254 FIRE: 6 16:41:45 -1785.744604* 0.0661 FIRE: 7 16:41:45 -1785.752661* 0.0545 FIRE: 8 16:41:45 -1785.753090* 0.0519 FIRE: 9 16:41:45 -1785.753411* 0.0508 FIRE: 10 16:41:45 -1785.753845* 0.0487 FIRE: 11 16:41:45 -1785.754768* 0.0456 FIRE: 12 16:41:45 -1785.755705* 0.0430 FIRE: 13 16:41:45 -1785.756724* 0.0398 FIRE: 14 16:41:45 -1785.757605* 0.0362 FIRE: 15 16:41:45 -1785.758732* 0.0320 FIRE: 16 16:41:45 -1785.759627* 0.0271 FIRE: 17 16:41:45 -1785.760586* 0.0212 FIRE: 18 16:41:45 -1785.761192* 0.0145 FIRE: 19 16:41:45 -1785.761380* 0.0121 FIRE: 20 16:41:45 -1785.761623* 0.0208 FIRE: 21 16:41:45 -1785.761645* 0.0206 FIRE: 22 16:41:45 -1785.761688* 0.0202 FIRE: 23 16:41:45 -1785.761749* 0.0195 FIRE: 24 16:41:45 -1785.761735* 0.0187 FIRE: 25 16:41:45 -1785.761549* 0.0176 FIRE: 26 16:41:45 -1785.761652* 0.0164 FIRE: 27 16:41:45 -1785.761806* 0.0150 FIRE: 28 16:41:45 -1785.761929* 0.0133 FIRE: 29 16:41:45 -1785.762062* 0.0113 FIRE: 30 16:41:45 -1785.762152* 0.0089 FIRE: 31 16:41:45 -1785.762192* 0.0062 FIRE: 32 16:41:45 -1785.761987* 0.0057 FIRE: 33 16:41:45 -1785.762273* 0.0062 FIRE: 34 16:41:45 -1785.762450* 0.0065 FIRE: 35 16:41:45 -1785.762251* 0.0063 FIRE: 36 16:41:45 -1785.762150* 0.0065 FIRE: 37 16:41:45 -1785.762293* 0.0069 FIRE: 38 16:41:45 -1785.762388* 0.0060 FIRE: 39 16:41:45 -1785.762492* 0.0037 FIRE: 40 16:41:45 -1785.762431* 0.0036 FIRE: 41 16:41:45 -1785.762434* 0.0035 FIRE: 42 16:41:45 -1785.762439* 0.0033 FIRE: 43 16:41:45 -1785.762446* 0.0031 FIRE: 44 16:41:45 -1785.762455* 0.0029 FIRE: 45 16:41:45 -1785.762464* 0.0025 FIRE: 46 16:41:45 -1785.762473* 0.0022 FIRE: 47 16:41:45 -1785.762481* 0.0018 FIRE: 48 16:41:45 -1785.762535* 0.0013 FIRE: 49 16:41:45 -1785.762542* 0.0011 FIRE: 50 16:41:45 -1785.762548* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.653504 Iterations: 615 Function evaluations: 1109 Current VFE: 0.6535044059667143 Energy of Supercell: -1790.001235760319 Unrelaxed Cell Volume: 8304.877426582678 Current Relaxed Cell Volume: 8296.387166751469 Current Relaxation Volume: 8.490259831209187 Current Cell: [[ 2.02440008e+01 0.00000000e+00 0.00000000e+00] [ 9.77097314e-05 2.02439901e+01 0.00000000e+00] [-6.05698326e-05 6.89910267e-05 2.02440103e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:53 -1785.767729* 0.0017 FIRE: 1 16:41:53 -1785.767707* 0.0016 FIRE: 2 16:41:53 -1785.767685* 0.0015 FIRE: 3 16:41:53 -1785.767688* 0.0013 FIRE: 4 16:41:53 -1785.767667* 0.0010 FIRE: 5 16:41:53 -1785.767655* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.653516 Iterations: 296 Function evaluations: 574 Current VFE: 0.6535161797896762 Energy of Supercell: -1790.001235760319 Unrelaxed Cell Volume: 8304.877426582678 Current Relaxed Cell Volume: 8296.431610540201 Current Relaxation Volume: 8.445816042476508 Current Cell: [[ 2.02438832e+01 0.00000000e+00 0.00000000e+00] [ 9.67842191e-05 2.02443343e+01 0.00000000e+00] [-6.10133682e-05 7.00733432e-05 2.02438921e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:58 -1785.767717* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.653516 Iterations: 271 Function evaluations: 579 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:02 -1785.767717* 0.0009 FIRE: 1 16:42:02 -1785.767717* 0.0009 FIRE: 2 16:42:02 -1785.767718* 0.0009 FIRE: 3 16:42:02 -1785.767719* 0.0008 FIRE: 4 16:42:02 -1785.767720* 0.0008 FIRE: 5 16:42:02 -1785.767721* 0.0007 FIRE: 6 16:42:02 -1785.767723* 0.0006 FIRE: 7 16:42:02 -1785.767724* 0.0005 FIRE: 8 16:42:02 -1785.767725* 0.0004 FIRE: 9 16:42:02 -1785.767726* 0.0002 FIRE: 10 16:42:02 -1785.767726* 0.0001 FIRE: 11 16:42:02 -1785.767726* 0.0002 FIRE: 12 16:42:02 -1785.767726* 0.0002 FIRE: 13 16:42:02 -1785.767726* 0.0002 FIRE: 14 16:42:02 -1785.767726* 0.0002 FIRE: 15 16:42:02 -1785.767726* 0.0001 FIRE: 16 16:42:02 -1785.767726* 0.0001 FIRE: 17 16:42:02 -1785.767726* 0.0001 FIRE: 18 16:42:02 -1785.767726* 0.0001 FIRE: 19 16:42:02 -1785.767726* 0.0001 FIRE: 20 16:42:02 -1785.767726* 0.0001 Optimization terminated successfully. Current function value: 0.653461 Iterations: 310 Function evaluations: 647 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6534606483844527 Vacancy Formation Energy (unrelaxed): 0.7960897093757922 Unrelaxed Cell Volume: 8304.877426582678 Relaxed Cell Volume: 8296.431610540201 Relaxation Volume: 8.445816042476508 Relaxed Cell Vector: [20.24412888391555, 9.747960414901199e-05, 20.244092461854745, -6.141747747865665e-05, 7.026812579506219e-05, 20.244480846123874] Unrelaxed Cell Vector: [20.250903725624095, 0.0, 20.250903725624095, 0.0, 0.0, 20.250903725624095] Relaxed Cell: [[ 2.02441289e+01 0.00000000e+00 0.00000000e+00] [ 9.74796041e-05 2.02440925e+01 0.00000000e+00] [-6.14174775e-05 7.02681258e-05 2.02444808e+01]] Unrelaxed Cell: [[20.25090373 0. 0. ] [ 0. 20.25090373 0. ] [ 0. 0. 20.25090373]] Supercell Size: 6 Unrelaxed Cell: [[24.30108447 0. 0. ] [ 0. 24.30108447 0. ] [ 0. 0. 24.30108447]] Unrelaxed Cell Vector: [24.30108447074891, 0.0, 24.30108447074891, 0.0, 0.0, 24.30108447074891] Unrelaxed Cell Energy: -3093.1221353927126 Energy of Unrelaxed Cell With Vacancy: -3093.1221353927126 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:07 -3088.746043* 0.2957 FIRE: 1 16:42:07 -3088.755580* 0.2835 FIRE: 2 16:42:07 -3088.774276* 0.2597 FIRE: 3 16:42:07 -3088.799512* 0.2246 FIRE: 4 16:42:07 -3088.825633* 0.1791 FIRE: 5 16:42:07 -3088.848357* 0.1254 FIRE: 6 16:42:07 -3088.864994* 0.0661 FIRE: 7 16:42:07 -3088.873145* 0.0545 FIRE: 8 16:42:07 -3088.873344* 0.0519 FIRE: 9 16:42:07 -3088.873664* 0.0508 FIRE: 10 16:42:07 -3088.874191* 0.0487 FIRE: 11 16:42:07 -3088.875161* 0.0456 FIRE: 12 16:42:07 -3088.876191* 0.0430 FIRE: 13 16:42:07 -3088.877395* 0.0398 FIRE: 14 16:42:07 -3088.878278* 0.0362 FIRE: 15 16:42:07 -3088.879590* 0.0321 FIRE: 16 16:42:07 -3088.879977* 0.0271 FIRE: 17 16:42:07 -3088.880567* 0.0212 FIRE: 18 16:42:07 -3088.881223* 0.0145 FIRE: 19 16:42:07 -3088.881230* 0.0121 FIRE: 20 16:42:07 -3088.880601* 0.0208 FIRE: 21 16:42:07 -3088.880623* 0.0206 FIRE: 22 16:42:07 -3088.880758* 0.0202 FIRE: 23 16:42:07 -3088.880682* 0.0195 FIRE: 24 16:42:07 -3088.880715* 0.0187 FIRE: 25 16:42:07 -3088.880808* 0.0176 FIRE: 26 16:42:07 -3088.880773* 0.0164 FIRE: 27 16:42:07 -3088.880606* 0.0150 FIRE: 28 16:42:07 -3088.880592* 0.0133 FIRE: 29 16:42:07 -3088.880589* 0.0113 FIRE: 30 16:42:07 -3088.880544* 0.0089 FIRE: 31 16:42:07 -3088.880589* 0.0062 FIRE: 32 16:42:07 -3088.880252* 0.0057 FIRE: 33 16:42:07 -3088.880315* 0.0063 FIRE: 34 16:42:07 -3088.880225* 0.0066 FIRE: 35 16:42:07 -3088.879484* 0.0064 FIRE: 36 16:42:07 -3088.879123* 0.0065 FIRE: 37 16:42:07 -3088.879240* 0.0069 FIRE: 38 16:42:07 -3088.879082* 0.0060 FIRE: 39 16:42:07 -3088.879076* 0.0037 FIRE: 40 16:42:07 -3088.878766* 0.0034 FIRE: 41 16:42:07 -3088.878769* 0.0033 FIRE: 42 16:42:07 -3088.878775* 0.0032 FIRE: 43 16:42:07 -3088.878783* 0.0030 FIRE: 44 16:42:07 -3088.878792* 0.0027 FIRE: 45 16:42:07 -3088.878848* 0.0024 FIRE: 46 16:42:07 -3088.878812* 0.0020 FIRE: 47 16:42:07 -3088.878868* 0.0016 FIRE: 48 16:42:07 -3088.878879* 0.0012 FIRE: 49 16:42:07 -3088.879120* 0.0010 FIRE: 50 16:42:07 -3088.879130* 0.0009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.654921 Iterations: 269 Function evaluations: 540 Current VFE: 0.6549210541952561 Energy of Supercell: -3093.1221353927126 Unrelaxed Cell Volume: 14350.828193134854 Current Relaxed Cell Volume: 14341.5274790884 Current Relaxation Volume: 9.300714046454232 Current Cell: [[2.42967864e+01 0.00000000e+00 0.00000000e+00] [7.88415896e-05 2.42953499e+01 0.00000000e+00] [1.22049028e-04 8.29266071e-05 2.42953643e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:13 -3088.887212* 0.0014 FIRE: 1 16:42:13 -3088.887205* 0.0014 FIRE: 2 16:42:13 -3088.887192* 0.0012 FIRE: 3 16:42:13 -3088.887187* 0.0010 FIRE: 4 16:42:13 -3088.887174* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.654923 Iterations: 312 Function evaluations: 598 Current VFE: 0.6549233638797887 Energy of Supercell: -3093.1221353927126 Unrelaxed Cell Volume: 14350.828193134854 Current Relaxed Cell Volume: 14341.448817930906 Current Relaxation Volume: 9.379375203947347 Current Cell: [[2.42966834e+01 0.00000000e+00 0.00000000e+00] [8.12932111e-05 2.42953070e+01 0.00000000e+00] [1.19658897e-04 8.36218343e-05 2.42953769e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:19 -3088.887210* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.654923 Iterations: 149 Function evaluations: 363 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:22 -3088.887210* 0.0008 FIRE: 1 16:42:22 -3088.887187* 0.0008 FIRE: 2 16:42:22 -3088.887180* 0.0007 FIRE: 3 16:42:22 -3088.887182* 0.0007 FIRE: 4 16:42:22 -3088.887161* 0.0006 FIRE: 5 16:42:22 -3088.887155* 0.0006 FIRE: 6 16:42:22 -3088.887157* 0.0005 FIRE: 7 16:42:22 -3088.887136* 0.0004 FIRE: 8 16:42:22 -3088.887104* 0.0003 FIRE: 9 16:42:22 -3088.887068* 0.0002 FIRE: 10 16:42:22 -3088.887012* 0.0002 FIRE: 11 16:42:22 -3088.886998* 0.0002 FIRE: 12 16:42:22 -3088.886953* 0.0003 FIRE: 13 16:42:22 -3088.886976* 0.0004 FIRE: 14 16:42:22 -3088.886976* 0.0004 FIRE: 15 16:42:23 -3088.886976* 0.0004 FIRE: 16 16:42:23 -3088.886976* 0.0004 FIRE: 17 16:42:23 -3088.886976* 0.0003 FIRE: 18 16:42:23 -3088.886976* 0.0003 FIRE: 19 16:42:23 -3088.886977* 0.0003 FIRE: 20 16:42:23 -3088.886977* 0.0002 Optimization terminated successfully. Current function value: 0.654909 Iterations: 311 Function evaluations: 634 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6549091201495685 Vacancy Formation Energy (unrelaxed): 0.796089709361695 Unrelaxed Cell Volume: 14350.828193134854 Relaxed Cell Volume: 14341.448817930906 Relaxation Volume: 9.379375203947347 Relaxed Cell Vector: [24.294628947685588, 8.30469607082381e-05, 24.29538727469719, 0.00011722802610502213, 8.554838365054342e-05, 24.29539501572095] Unrelaxed Cell Vector: [24.30108447074891, 0.0, 24.30108447074891, 0.0, 0.0, 24.30108447074891] Relaxed Cell: [[2.42946289e+01 0.00000000e+00 0.00000000e+00] [8.30469607e-05 2.42953873e+01 0.00000000e+00] [1.17228026e-04 8.55483837e-05 2.42953950e+01]] Unrelaxed Cell: [[24.30108447 0. 0. ] [ 0. 24.30108447 0. ] [ 0. 0. 24.30108447]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7960897093749963, 0.7960897093757922, 0.796089709361695] Formation Energy By Size: [0.6520808929062696, 0.6534606483844527, 0.6549091201495685] Relaxation Volume By Size: [6.533916574354407, 8.445816042476508, 9.379375203947347] [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: [0.79608971 0.79608971] Fitting Results: (array([ 7.96089709e-01, -1.04377691e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.65208089 0.65346065] Fitting Results: (array([ 0.65490826, -0.18095154]), 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: [6.53391657 8.44581604] Fitting Results: (array([ 10.45174335, -250.74091385]), 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: [0.79608971 0.79608971] Fitting Results: (array([7.96089709e-01, 4.18269525e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.65346065 0.65490912] Fitting Results: (array([ 0.65689878, -0.42976635]), 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: [8.44581604 9.3793752 ] Fitting Results: (array([ 10.66173669, -276.99008088]), 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: [0.79608971 0.79608971 0.79608971] Fitting Results: (array([7.96089709e-01, 9.85830204e-10]), array([6.3750687e-23]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.65208089 0.65346065 0.65490912] Fitting Results: (array([ 0.65578371, -0.24422463]), array([2.14745755e-07]), 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: [6.53391657 8.44581604 9.3793752 ] Fitting Results: (array([ 10.54410074, -257.41602284]), array([0.00239003]), 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: [0.79608971 0.79608971 0.79608971] Fitting Results: (array([ 7.96089709e-01, 2.27757742e-08, -7.56470305e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.65208089 0.65346065 0.65490912] Fitting Results: (array([ 0.65850701, -1.50889101, 4.39047738]), 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: [6.53391657 8.44581604 9.3793752 ] Fitting Results: (array([ 10.83140018, -390.83428278, 463.18132816]), 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: [0.79608971 0.79608971 0.79608971] Fitting Results: (array([ 7.96089709e-01, 1.24866805e-08, -1.46226178e-07]), 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: [0.65208089 0.65346065 0.65490912] Fitting Results: (array([ 0.65803865, -0.91172239, 8.48681994]), 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: [6.53391657 8.44581604 9.3793752 ] Fitting Results: (array([ 10.7819889 , -327.83490222, 895.33237318]), 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: [0.79608971 0.79608971 0.79608971] Fitting Results: (array([ 7.96089709e-01, 9.10689245e-09, -3.89893958e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.65208089 0.65346065 0.65490912] Fitting Results: (array([ 0.65773689, -0.7155629 , 22.62905217]), 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: [6.53391657 8.44581604 9.3793752 ] Fitting Results: (array([ 10.75015494, -307.14070304, 2387.29266407]), 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: [[0.7960897093766267, 0.7960897093423307], [0.796089709361543], [0.7960897093146215], [0.7960897093226916], [0.79608970932789]] Formation Energy Fits By Size: [[0.6549082606894313, 0.6568987791675848], [0.6557837126416739], [0.6585070126399997], [0.6580386450936276], [0.6577368922110173]] Relaxation Volume Fits By Size: [[10.451743353293132, 10.661736689484217], [10.544100735625477], [10.831400179651814], [10.781988900778599], [10.75015493630151]] [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" 0.7960897093423307 "source-unit" "eV" "source-std-uncert-value" 1.4243730220213942e-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" 4.050180745124819 "source-unit" "angstrom" } "host-b" { "source-value" 4.050180745124819 "source-unit" "angstrom" } "host-c" { "source-value" 4.050180745124819 "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" 3.5800024715199545 "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" 4.050180745124819 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050180745124819 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050180745124819 "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" 0.6568987791675848 "source-unit" "eV" "source-std-uncert-value" 0.0016082965477940536 } "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" 4.050180745124819 "source-unit" "angstrom" } "host-b" { "source-value" 4.050180745124819 "source-unit" "angstrom" } "host-c" { "source-value" 4.050180745124819 "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" 3.5800024715199545 "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" 4.050180745124819 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050180745124819 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050180745124819 "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" 10.661736689484217 "source-unit" "angstrom^3" "source-std-uncert-value" 1.1670157284969094 } "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" 4.050180745124819 "source-unit" "angstrom" } "host-b" { "source-value" 4.050180745124819 "source-unit" "angstrom" } "host-c" { "source-value" 4.050180745124819 "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" ] } } ]