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_2004NISTretabulation_Al__MO_060567868558_000 [4.050199627876282] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.20079851 0. 0. ] [ 0. 16.20079851 0. ] [ 0. 0. 16.20079851]] Unrelaxed Cell Vector: [16.200798511505127, 0.0, 16.200798511505127, 0.0, 0.0, 16.200798511505127] Unrelaxed Cell Energy: -916.4805797279748 Energy of Unrelaxed Cell With Vacancy: -916.4805797279748 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:34 -912.104452* 0.2957 FIRE: 1 16:41:34 -912.112512* 0.2837 FIRE: 2 16:41:34 -912.131957* 0.2598 FIRE: 3 16:41:34 -912.157290* 0.2246 FIRE: 4 16:41:34 -912.183931* 0.1792 FIRE: 5 16:41:34 -912.207443* 0.1253 FIRE: 6 16:41:34 -912.224626* 0.0660 FIRE: 7 16:41:34 -912.233133* 0.0544 FIRE: 8 16:41:34 -912.233270* 0.0520 FIRE: 9 16:41:34 -912.233589* 0.0509 FIRE: 10 16:41:34 -912.234206* 0.0488 FIRE: 11 16:41:34 -912.235077* 0.0456 FIRE: 12 16:41:34 -912.236238* 0.0428 FIRE: 13 16:41:34 -912.237339* 0.0397 FIRE: 14 16:41:34 -912.238581* 0.0360 FIRE: 15 16:41:34 -912.239790* 0.0319 FIRE: 16 16:41:34 -912.241000* 0.0269 FIRE: 17 16:41:34 -912.242090* 0.0210 FIRE: 18 16:41:34 -912.242773* 0.0143 FIRE: 19 16:41:34 -912.243349* 0.0120 FIRE: 20 16:41:34 -912.243315* 0.0208 FIRE: 21 16:41:34 -912.243336* 0.0206 FIRE: 22 16:41:34 -912.243284* 0.0202 FIRE: 23 16:41:34 -912.243342* 0.0195 FIRE: 24 16:41:34 -912.243324* 0.0187 FIRE: 25 16:41:34 -912.243550* 0.0176 FIRE: 26 16:41:34 -912.243693* 0.0164 FIRE: 27 16:41:34 -912.243794* 0.0150 FIRE: 28 16:41:34 -912.243815* 0.0133 FIRE: 29 16:41:34 -912.243937* 0.0112 FIRE: 30 16:41:34 -912.244013* 0.0088 FIRE: 31 16:41:34 -912.244127* 0.0061 FIRE: 32 16:41:34 -912.244315* 0.0053 FIRE: 33 16:41:34 -912.244386* 0.0058 FIRE: 34 16:41:34 -912.244527* 0.0060 FIRE: 35 16:41:34 -912.244565* 0.0057 FIRE: 36 16:41:34 -912.244605* 0.0068 FIRE: 37 16:41:34 -912.244791* 0.0072 FIRE: 38 16:41:34 -912.244791* 0.0063 FIRE: 39 16:41:34 -912.244807* 0.0042 FIRE: 40 16:41:34 -912.244809* 0.0041 FIRE: 41 16:41:34 -912.244812* 0.0039 FIRE: 42 16:41:34 -912.244817* 0.0037 FIRE: 43 16:41:34 -912.244823* 0.0033 FIRE: 44 16:41:34 -912.244830* 0.0029 FIRE: 45 16:41:34 -912.244836* 0.0024 FIRE: 46 16:41:34 -912.244842* 0.0019 FIRE: 47 16:41:34 -912.244848* 0.0014 FIRE: 48 16:41:34 -912.244854* 0.0013 FIRE: 49 16:41:34 -912.244858* 0.0012 FIRE: 50 16:41:34 -912.244861* 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: 0.652135 Iterations: 358 Function evaluations: 689 Current VFE: 0.652134577669699 Energy of Supercell: -916.4805797279748 Unrelaxed Cell Volume: 4252.1567150670835 Current Relaxed Cell Volume: 4245.4472794885705 Current Relaxation Volume: 6.7094355785129665 Current Cell: [[ 1.61914798e+01 0.00000000e+00 0.00000000e+00] [ 1.39042085e-04 1.61938273e+01 0.00000000e+00] [-5.95108436e-05 4.23229868e-05 1.61915120e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:37 -912.248443* 0.0019 FIRE: 1 16:41:37 -912.248436* 0.0019 FIRE: 2 16:41:37 -912.248438* 0.0018 FIRE: 3 16:41:37 -912.248440* 0.0016 FIRE: 4 16:41:37 -912.248443* 0.0014 FIRE: 5 16:41:37 -912.248446* 0.0012 FIRE: 6 16:41:37 -912.248448* 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.652107 Iterations: 297 Function evaluations: 559 Current VFE: 0.6521070086181453 Energy of Supercell: -916.4805797279748 Unrelaxed Cell Volume: 4252.1567150670835 Current Relaxed Cell Volume: 4245.307241144828 Current Relaxation Volume: 6.849473922255129 Current Cell: [[ 1.61928186e+01 0.00000000e+00 0.00000000e+00] [ 1.41712221e-04 1.61917136e+01 0.00000000e+00] [-6.00836438e-05 4.26912232e-05 1.61917527e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:40 -912.248470* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.652107 Iterations: 101 Function evaluations: 310 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:41 -912.248470* 0.0009 FIRE: 1 16:41:41 -912.248471* 0.0009 FIRE: 2 16:41:41 -912.248471* 0.0009 FIRE: 3 16:41:41 -912.248472* 0.0008 FIRE: 4 16:41:41 -912.248473* 0.0007 FIRE: 5 16:41:41 -912.248474* 0.0007 FIRE: 6 16:41:41 -912.248475* 0.0006 FIRE: 7 16:41:41 -912.248476* 0.0005 FIRE: 8 16:41:41 -912.248476* 0.0003 FIRE: 9 16:41:41 -912.248477* 0.0002 FIRE: 10 16:41:41 -912.248477* 0.0001 FIRE: 11 16:41:41 -912.248477* 0.0002 FIRE: 12 16:41:41 -912.248477* 0.0002 FIRE: 13 16:41:41 -912.248477* 0.0002 FIRE: 14 16:41:41 -912.248477* 0.0002 FIRE: 15 16:41:41 -912.248477* 0.0001 FIRE: 16 16:41:41 -912.248478* 0.0001 FIRE: 17 16:41:41 -912.248478* 0.0001 FIRE: 18 16:41:41 -912.248478* 0.0001 FIRE: 19 16:41:41 -912.248478* 0.0001 FIRE: 20 16:41:41 -912.248478* 0.0001 Optimization terminated successfully. Current function value: 0.652004 Iterations: 348 Function evaluations: 669 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6520040830367861 Vacancy Formation Energy (unrelaxed): 0.7961255555344451 Unrelaxed Cell Volume: 4252.1567150670835 Relaxed Cell Volume: 4245.307241144828 Relaxation Volume: 6.849473922255129 Relaxed Cell Vector: [16.19229619278564, 0.000141346318320626, 16.19237723240978, -6.052830875709452e-05, 4.268514662808846e-05, 16.19239114324631] Unrelaxed Cell Vector: [16.200798511505127, 0.0, 16.200798511505127, 0.0, 0.0, 16.200798511505127] Relaxed Cell: [[ 1.61922962e+01 0.00000000e+00 0.00000000e+00] [ 1.41346318e-04 1.61923772e+01 0.00000000e+00] [-6.05283088e-05 4.26851466e-05 1.61923911e+01]] Unrelaxed Cell: [[16.20079851 0. 0. ] [ 0. 16.20079851 0. ] [ 0. 0. 16.20079851]] Supercell Size: 5 Unrelaxed Cell: [[20.25099814 0. 0. ] [ 0. 20.25099814 0. ] [ 0. 0. 20.25099814]] Unrelaxed Cell Vector: [20.25099813938141, 0.0, 20.25099813938141, 0.0, 0.0, 20.25099813938141] Unrelaxed Cell Energy: -1790.0011322815953 Energy of Unrelaxed Cell With Vacancy: -1790.0011322815953 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:44 -1785.625004* 0.2957 FIRE: 1 16:41:44 -1785.632463* 0.2837 FIRE: 2 16:41:44 -1785.651260* 0.2598 FIRE: 3 16:41:44 -1785.676130* 0.2246 FIRE: 4 16:41:44 -1785.702171* 0.1792 FIRE: 5 16:41:44 -1785.725131* 0.1254 FIRE: 6 16:41:44 -1785.741949* 0.0660 FIRE: 7 16:41:44 -1785.750281* 0.0545 FIRE: 8 16:41:44 -1785.750809* 0.0520 FIRE: 9 16:41:44 -1785.751268* 0.0509 FIRE: 10 16:41:44 -1785.751794* 0.0487 FIRE: 11 16:41:44 -1785.752576* 0.0456 FIRE: 12 16:41:44 -1785.753881* 0.0429 FIRE: 13 16:41:44 -1785.754803* 0.0398 FIRE: 14 16:41:44 -1785.755913* 0.0362 FIRE: 15 16:41:44 -1785.757038* 0.0321 FIRE: 16 16:41:44 -1785.758215* 0.0271 FIRE: 17 16:41:44 -1785.759231* 0.0212 FIRE: 18 16:41:44 -1785.759987* 0.0145 FIRE: 19 16:41:44 -1785.760646* 0.0120 FIRE: 20 16:41:44 -1785.760754* 0.0208 FIRE: 21 16:41:44 -1785.760776* 0.0206 FIRE: 22 16:41:44 -1785.760818* 0.0202 FIRE: 23 16:41:44 -1785.760787* 0.0195 FIRE: 24 16:41:44 -1785.760959* 0.0187 FIRE: 25 16:41:44 -1785.761051* 0.0177 FIRE: 26 16:41:44 -1785.761246* 0.0164 FIRE: 27 16:41:44 -1785.761355* 0.0151 FIRE: 28 16:41:44 -1785.761431* 0.0134 FIRE: 29 16:41:44 -1785.761565* 0.0113 FIRE: 30 16:41:44 -1785.761795* 0.0089 FIRE: 31 16:41:44 -1785.761558* 0.0062 FIRE: 32 16:41:44 -1785.761678* 0.0057 FIRE: 33 16:41:44 -1785.761688* 0.0062 FIRE: 34 16:41:44 -1785.761959* 0.0065 FIRE: 35 16:41:44 -1785.762040* 0.0063 FIRE: 36 16:41:44 -1785.762035* 0.0065 FIRE: 37 16:41:44 -1785.762179* 0.0068 FIRE: 38 16:41:44 -1785.762275* 0.0059 FIRE: 39 16:41:44 -1785.762380* 0.0036 FIRE: 40 16:41:44 -1785.762364* 0.0036 FIRE: 41 16:41:44 -1785.762367* 0.0035 FIRE: 42 16:41:44 -1785.762372* 0.0034 FIRE: 43 16:41:44 -1785.762379* 0.0031 FIRE: 44 16:41:44 -1785.762388* 0.0029 FIRE: 45 16:41:44 -1785.762397* 0.0025 FIRE: 46 16:41:44 -1785.762406* 0.0022 FIRE: 47 16:41:44 -1785.762415* 0.0018 FIRE: 48 16:41:44 -1785.762423* 0.0013 FIRE: 49 16:41:44 -1785.762477* 0.0011 FIRE: 50 16:41:44 -1785.762483* 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: 0.653447 Iterations: 248 Function evaluations: 493 Current VFE: 0.6534466611451535 Energy of Supercell: -1790.0011322815953 Unrelaxed Cell Volume: 8304.993584115404 Current Relaxed Cell Volume: 8296.399218226854 Current Relaxation Volume: 8.594365888549873 Current Cell: [[ 2.02439069e+01 0.00000000e+00 0.00000000e+00] [-9.44291648e-05 2.02438546e+01 0.00000000e+00] [ 4.92458678e-06 1.61994579e-04 2.02442691e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:48 -1785.767683* 0.0018 FIRE: 1 16:41:48 -1785.767661* 0.0017 FIRE: 2 16:41:48 -1785.767655* 0.0015 FIRE: 3 16:41:48 -1785.767658* 0.0013 FIRE: 4 16:41:48 -1785.767653* 0.0011 FIRE: 5 16:41:48 -1785.767648* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.653431 Iterations: 351 Function evaluations: 668 Current VFE: 0.6534314947389248 Energy of Supercell: -1790.0011322815953 Unrelaxed Cell Volume: 8304.993584115404 Current Relaxed Cell Volume: 8296.765925667009 Current Relaxation Volume: 8.227658448395232 Current Cell: [[ 2.02443222e+01 0.00000000e+00 0.00000000e+00] [-9.33714046e-05 2.02443006e+01 0.00000000e+00] [ 5.02698387e-06 1.61037930e-04 2.02443026e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:53 -1785.767699* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.653431 Iterations: 272 Function evaluations: 564 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:57 -1785.767699* 0.0009 FIRE: 1 16:41:57 -1785.767699* 0.0009 FIRE: 2 16:41:57 -1785.767700* 0.0009 FIRE: 3 16:41:57 -1785.767700* 0.0008 FIRE: 4 16:41:57 -1785.767701* 0.0008 FIRE: 5 16:41:57 -1785.767703* 0.0007 FIRE: 6 16:41:57 -1785.767704* 0.0006 FIRE: 7 16:41:57 -1785.767705* 0.0005 FIRE: 8 16:41:57 -1785.767706* 0.0003 FIRE: 9 16:41:57 -1785.767707* 0.0002 FIRE: 10 16:41:57 -1785.767707* 0.0001 FIRE: 11 16:41:57 -1785.767707* 0.0002 FIRE: 12 16:41:57 -1785.767707* 0.0002 FIRE: 13 16:41:57 -1785.767707* 0.0002 FIRE: 14 16:41:57 -1785.767707* 0.0002 FIRE: 15 16:41:57 -1785.767707* 0.0001 FIRE: 16 16:41:57 -1785.767707* 0.0001 FIRE: 17 16:41:57 -1785.767707* 0.0001 FIRE: 18 16:41:57 -1785.767707* 0.0001 FIRE: 19 16:41:57 -1785.767707* 0.0001 FIRE: 20 16:41:57 -1785.767707* 0.0001 Optimization terminated successfully. Current function value: 0.653387 Iterations: 370 Function evaluations: 718 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6533872119073294 Vacancy Formation Energy (unrelaxed): 0.7961255555396747 Unrelaxed Cell Volume: 8304.993584115404 Relaxed Cell Volume: 8296.765925667009 Relaxation Volume: 8.227658448395232 Relaxed Cell Vector: [20.244502884461486, -9.229901563252173e-05, 20.24447753395642, 5.084494268968585e-06, 0.00016261789990015926, 20.244478930692683] Unrelaxed Cell Vector: [20.25099813938141, 0.0, 20.25099813938141, 0.0, 0.0, 20.25099813938141] Relaxed Cell: [[ 2.02445029e+01 0.00000000e+00 0.00000000e+00] [-9.22990156e-05 2.02444775e+01 0.00000000e+00] [ 5.08449427e-06 1.62617900e-04 2.02444789e+01]] Unrelaxed Cell: [[20.25099814 0. 0. ] [ 0. 20.25099814 0. ] [ 0. 0. 20.25099814]] Supercell Size: 6 Unrelaxed Cell: [[24.30119777 0. 0. ] [ 0. 24.30119777 0. ] [ 0. 0. 24.30119777]] Unrelaxed Cell Vector: [24.30119776725769, 0.0, 24.30119776725769, 0.0, 0.0, 24.30119776725769] Unrelaxed Cell Energy: -3093.12195658465 Energy of Unrelaxed Cell With Vacancy: -3093.12195658465 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:03 -3088.745829* 0.2957 FIRE: 1 16:42:03 -3088.753009* 0.2837 FIRE: 2 16:42:03 -3088.771343* 0.2598 FIRE: 3 16:42:03 -3088.796353* 0.2246 FIRE: 4 16:42:03 -3088.821746* 0.1792 FIRE: 5 16:42:03 -3088.844335* 0.1254 FIRE: 6 16:42:03 -3088.860274* 0.0660 FIRE: 7 16:42:03 -3088.868190* 0.0545 FIRE: 8 16:42:03 -3088.868672* 0.0520 FIRE: 9 16:42:03 -3088.868946* 0.0509 FIRE: 10 16:42:03 -3088.869056* 0.0487 FIRE: 11 16:42:03 -3088.869838* 0.0456 FIRE: 12 16:42:03 -3088.870727* 0.0429 FIRE: 13 16:42:03 -3088.871927* 0.0398 FIRE: 14 16:42:03 -3088.873084* 0.0362 FIRE: 15 16:42:03 -3088.873886* 0.0321 FIRE: 16 16:42:03 -3088.875064* 0.0271 FIRE: 17 16:42:03 -3088.876035* 0.0212 FIRE: 18 16:42:03 -3088.876794* 0.0145 FIRE: 19 16:42:03 -3088.877504* 0.0120 FIRE: 20 16:42:03 -3088.877342* 0.0208 FIRE: 21 16:42:03 -3088.877364* 0.0206 FIRE: 22 16:42:03 -3088.877407* 0.0202 FIRE: 23 16:42:03 -3088.877469* 0.0195 FIRE: 24 16:42:03 -3088.877549* 0.0187 FIRE: 25 16:42:03 -3088.877504* 0.0177 FIRE: 26 16:42:03 -3088.877886* 0.0164 FIRE: 27 16:42:03 -3088.877811* 0.0151 FIRE: 28 16:42:03 -3088.877659* 0.0134 FIRE: 29 16:42:03 -3088.877471* 0.0113 FIRE: 30 16:42:03 -3088.877520* 0.0090 FIRE: 31 16:42:03 -3088.877427* 0.0062 FIRE: 32 16:42:03 -3088.877554* 0.0057 FIRE: 33 16:42:03 -3088.877665* 0.0063 FIRE: 34 16:42:03 -3088.877531* 0.0065 FIRE: 35 16:42:03 -3088.877441* 0.0063 FIRE: 36 16:42:03 -3088.877408* 0.0064 FIRE: 37 16:42:03 -3088.877620* 0.0068 FIRE: 38 16:42:03 -3088.877650* 0.0059 FIRE: 39 16:42:03 -3088.878062* 0.0036 FIRE: 40 16:42:03 -3088.878401* 0.0034 FIRE: 41 16:42:03 -3088.878404* 0.0033 FIRE: 42 16:42:03 -3088.878410* 0.0032 FIRE: 43 16:42:03 -3088.878371* 0.0030 FIRE: 44 16:42:03 -3088.878381* 0.0027 FIRE: 45 16:42:03 -3088.878391* 0.0024 FIRE: 46 16:42:03 -3088.878494* 0.0020 FIRE: 47 16:42:03 -3088.878504* 0.0016 FIRE: 48 16:42:03 -3088.878745* 0.0012 FIRE: 49 16:42:03 -3088.878756* 0.0010 FIRE: 50 16:42:03 -3088.878997* 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: 0.654867 Iterations: 337 Function evaluations: 623 Current VFE: 0.6548669529765903 Energy of Supercell: -3093.12195658465 Unrelaxed Cell Volume: 14351.02891335143 Current Relaxed Cell Volume: 14341.382723743141 Current Relaxation Volume: 9.646189608289205 Current Cell: [[ 2.42967127e+01 0.00000000e+00 0.00000000e+00] [-1.18454942e-05 2.42953506e+01 0.00000000e+00] [ 1.38536123e-04 5.99346559e-05 2.42951921e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:09 -3088.887087* 0.0015 FIRE: 1 16:42:09 -3088.887058* 0.0014 FIRE: 2 16:42:09 -3088.887052* 0.0013 FIRE: 3 16:42:09 -3088.887047* 0.0011 FIRE: 4 16:42:09 -3088.887035* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.654895 Iterations: 391 Function evaluations: 738 Current VFE: 0.6548949506886856 Energy of Supercell: -3093.12195658465 Unrelaxed Cell Volume: 14351.02891335143 Current Relaxed Cell Volume: 14339.969306697201 Current Relaxation Volume: 11.059606654229356 Current Cell: [[ 2.42953711e+01 0.00000000e+00 0.00000000e+00] [-1.20201160e-05 2.42953739e+01 0.00000000e+00] [ 1.39571759e-04 6.07556684e-05 2.42941158e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:17 -3088.887059* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.654888 Iterations: 376 Function evaluations: 725 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:24 -3088.887066* 0.0009 FIRE: 1 16:42:24 -3088.887052* 0.0009 FIRE: 2 16:42:24 -3088.887037* 0.0008 FIRE: 3 16:42:24 -3088.887039* 0.0007 FIRE: 4 16:42:24 -3088.887041* 0.0007 FIRE: 5 16:42:24 -3088.887036* 0.0006 FIRE: 6 16:42:24 -3088.887030* 0.0005 FIRE: 7 16:42:24 -3088.887017* 0.0005 FIRE: 8 16:42:24 -3088.887004* 0.0003 FIRE: 9 16:42:24 -3088.886999* 0.0002 FIRE: 10 16:42:24 -3088.886993* 0.0002 FIRE: 11 16:42:24 -3088.886995* 0.0002 FIRE: 12 16:42:24 -3088.887011* 0.0004 FIRE: 13 16:42:24 -3088.887058* 0.0005 FIRE: 14 16:42:24 -3088.887058* 0.0005 FIRE: 15 16:42:24 -3088.887058* 0.0004 FIRE: 16 16:42:24 -3088.887058* 0.0004 FIRE: 17 16:42:24 -3088.887058* 0.0004 FIRE: 18 16:42:24 -3088.887058* 0.0003 FIRE: 19 16:42:24 -3088.887058* 0.0003 FIRE: 20 16:42:24 -3088.887059* 0.0002 Optimization terminated successfully. Current function value: 0.654839 Iterations: 362 Function evaluations: 701 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6548388614678515 Vacancy Formation Energy (unrelaxed): 0.7961255555333082 Unrelaxed Cell Volume: 14351.02891335143 Relaxed Cell Volume: 14339.969306697201 Relaxation Volume: 11.059606654229356 Relaxed Cell Vector: [24.29557094077163, -1.23967483420644e-05, 24.295498223433597, 0.00014030108740187985, 6.157740576274744e-05, 24.29457993521725] Unrelaxed Cell Vector: [24.30119776725769, 0.0, 24.30119776725769, 0.0, 0.0, 24.30119776725769] Relaxed Cell: [[ 2.42955709e+01 0.00000000e+00 0.00000000e+00] [-1.23967483e-05 2.42954982e+01 0.00000000e+00] [ 1.40301087e-04 6.15774058e-05 2.42945799e+01]] Unrelaxed Cell: [[24.30119777 0. 0. ] [ 0. 24.30119777 0. ] [ 0. 0. 24.30119777]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7961255555344451, 0.7961255555396747, 0.7961255555333082] Formation Energy By Size: [0.6520040830367861, 0.6533872119073294, 0.6548388614678515] Relaxation Volume By Size: [6.849473922255129, 8.227658448395232, 11.059606654229356] [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: [0.79612556 0.79612556] Fitting Results: (array([ 7.96125556e-01, -6.85857572e-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: [0.65200408 0.65338721] Fitting Results: (array([ 0.65483836, -0.18139395]), 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: [6.84947392 8.22765845] Fitting Results: (array([ 9.67362254, -180.74551162]), 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: [0.79612556 0.79612556] Fitting Results: (array([7.96125556e-01, 1.88893510e-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: [0.65338721 0.65483886] Fitting Results: (array([ 0.65683289, -0.43070921]), 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: [ 8.22765845 11.05960665] Fitting Results: (array([ 14.9496454 , -840.24836876]), 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: [0.79612556 0.79612556 0.79612556] Fitting Results: (array([ 7.96125556e-01, -3.10876582e-11]), array([2.29964701e-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: [0.65200408 0.65338721 0.65483886] Fitting Results: (array([ 0.65571558, -0.24479431]), array([2.15610476e-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: [ 6.84947392 8.22765845 11.05960665] Fitting Results: (array([ 11.99407551, -348.4557268 ]), array([1.50870906]), 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: [0.79612556 0.79612556 0.79612556] Fitting Results: (array([ 7.96125556e-01, 1.30560379e-08, -4.54339022e-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: [0.65200408 0.65338721 0.65483886] Fitting Results: (array([ 0.65844435, -1.51200435, 4.39930811]), 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: [ 6.84947392 8.22765845 11.05960665] Fitting Results: (array([ 19.21239234, -3700.55156829, 11637.29915755]), 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: [0.79612556 0.79612556 0.79612556] Fitting Results: (array([ 7.96125556e-01, 6.87636800e-09, -8.78240141e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.65200408 0.65338721 0.65483886] Fitting Results: (array([ 0.65797504, -0.91363462, 8.50388979]), 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: [ 6.84947392 8.22765845 11.05960665] Fitting Results: (array([ 1.79709480e+01, -2.11771005e+03, 2.24949713e+04]), 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: [0.79612556 0.79612556 0.79612556] Fitting Results: (array([ 7.96125556e-01, 4.84645407e-09, -2.34171835e-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: [0.65200408 0.65338721 0.65483886] Fitting Results: (array([ 0.65767268, -0.71708059, 22.67456681]), 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: [ 6.84947392 8.22765845 11.05960665] Fitting Results: (array([ 1.71711287e+01, -1.59777418e+03, 5.99800493e+04]), 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: [[0.796125555545161, 0.7961255555245633], [0.7961255555361019], [0.7961255555079209], [0.7961255555127678], [0.7961255555158899]] Formation Energy Fits By Size: [[0.6548383635092103, 0.6568328855894479], [0.6557155762897493], [0.6584443537602357], [0.6579750441692126], [0.657672684360074]] Relaxation Volume Fits By Size: [[9.673622541394678, 14.949645398506998], [11.99407550931697], [19.21239234266394], [17.97094801179681], [17.171128706764815]] [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" 0.7961255555245633 "source-unit" "eV" "source-std-uncert-value" 5.608922083411263e-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" 4.050199627876282 "source-unit" "angstrom" } "host-b" { "source-value" 4.050199627876282 "source-unit" "angstrom" } "host-c" { "source-value" 4.050199627876282 "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" 3.580002264562824 "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" 4.050199627876282 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050199627876282 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050199627876282 "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" 0.6568328855894479 "source-unit" "eV" "source-std-uncert-value" 0.001612444004037369 } "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" 4.050199627876282 "source-unit" "angstrom" } "host-b" { "source-value" 4.050199627876282 "source-unit" "angstrom" } "host-c" { "source-value" 4.050199627876282 "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" 3.580002264562824 "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" 4.050199627876282 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050199627876282 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050199627876282 "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" 14.949645398506998 "source-unit" "angstrom^3" "source-std-uncert-value" 4.288065639313153 } "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" 4.050199627876282 "source-unit" "angstrom" } "host-b" { "source-value" 4.050199627876282 "source-unit" "angstrom" } "host-c" { "source-value" 4.050199627876282 "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" ] } } ]