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: Ag fcc Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ag__MO_111986436268_004 [4.073291137814522] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.29316455 0. 0. ] [ 0. 16.29316455 0. ] [ 0. 0. 16.29316455]] Unrelaxed Cell Vector: [16.293164551258087, 0.0, 16.293164551258087, 0.0, 0.0, 16.293164551258087] Unrelaxed Cell Energy: -769.0722855722886 Energy of Unrelaxed Cell With Vacancy: -769.0722855722886 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:43 -763.063908* 0.4755 FIRE: 1 18:56:43 -763.092344* 0.4242 FIRE: 2 18:56:43 -763.136809* 0.3278 FIRE: 3 18:56:43 -763.178798* 0.1978 FIRE: 4 18:56:43 -763.203196* 0.0857 FIRE: 5 18:56:43 -763.207068* 0.0956 FIRE: 6 18:56:43 -763.208077* 0.0928 FIRE: 7 18:56:43 -763.209957* 0.0873 FIRE: 8 18:56:43 -763.212455* 0.0794 FIRE: 9 18:56:44 -763.215245* 0.0692 FIRE: 10 18:56:44 -763.217977* 0.0573 FIRE: 11 18:56:44 -763.220337* 0.0441 FIRE: 12 18:56:44 -763.222113* 0.0302 FIRE: 13 18:56:44 -763.223329* 0.0266 FIRE: 14 18:56:44 -763.223969* 0.0435 FIRE: 15 18:56:44 -763.224292* 0.0558 FIRE: 16 18:56:44 -763.224373* 0.0550 FIRE: 17 18:56:44 -763.224530* 0.0534 FIRE: 18 18:56:44 -763.224753* 0.0510 FIRE: 19 18:56:44 -763.225029* 0.0481 FIRE: 20 18:56:44 -763.225342* 0.0444 FIRE: 21 18:56:44 -763.225673* 0.0400 FIRE: 22 18:56:44 -763.226005* 0.0352 FIRE: 23 18:56:44 -763.226351* 0.0293 FIRE: 24 18:56:44 -763.226688* 0.0225 FIRE: 25 18:56:44 -763.226984* 0.0147 FIRE: 26 18:56:44 -763.227218* 0.0119 FIRE: 27 18:56:44 -763.227388* 0.0148 FIRE: 28 18:56:44 -763.227525* 0.0173 FIRE: 29 18:56:44 -763.227679* 0.0181 FIRE: 30 18:56:44 -763.227895* 0.0169 FIRE: 31 18:56:44 -763.228175* 0.0165 FIRE: 32 18:56:44 -763.228451* 0.0126 FIRE: 33 18:56:44 -763.228594* 0.0053 FIRE: 34 18:56:44 -763.228509* 0.0082 FIRE: 35 18:56:44 -763.228519* 0.0079 FIRE: 36 18:56:44 -763.228539* 0.0074 FIRE: 37 18:56:44 -763.228564* 0.0066 FIRE: 38 18:56:44 -763.228592* 0.0056 FIRE: 39 18:56:44 -763.228617* 0.0044 FIRE: 40 18:56:44 -763.228638* 0.0031 FIRE: 41 18:56:44 -763.228653* 0.0026 FIRE: 42 18:56:44 -763.228662* 0.0032 FIRE: 43 18:56:44 -763.228668* 0.0038 FIRE: 44 18:56:44 -763.228673* 0.0039 FIRE: 45 18:56:44 -763.228681* 0.0034 FIRE: 46 18:56:44 -763.228692* 0.0027 FIRE: 47 18:56:44 -763.228701* 0.0019 FIRE: 48 18:56:44 -763.228700* 0.0016 FIRE: 49 18:56:44 -763.228700* 0.0016 FIRE: 50 18:56:44 -763.228701* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.839040 Iterations: 339 Function evaluations: 637 Current VFE: 2.8390403369554633 Energy of Supercell: -769.0722855722886 Unrelaxed Cell Volume: 4325.300953324186 Current Relaxed Cell Volume: 4323.120278136346 Current Relaxation Volume: 2.1806751878393698 Current Cell: [[ 1.62904256e+01 0.00000000e+00 0.00000000e+00] [-2.29902641e-07 1.62904260e+01 0.00000000e+00] [-1.73537322e-07 -2.18325335e-07 1.62904262e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:02 -763.229057* 0.0023 FIRE: 1 18:57:02 -763.229058* 0.0020 FIRE: 2 18:57:02 -763.229060* 0.0017 FIRE: 3 18:57:02 -763.229062* 0.0011 FIRE: 4 18:57:02 -763.229064* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.839033 Iterations: 143 Function evaluations: 326 Current VFE: 2.8390328308016706 Energy of Supercell: -769.0722855722886 Unrelaxed Cell Volume: 4325.300953324186 Current Relaxed Cell Volume: 4323.114987789201 Current Relaxation Volume: 2.1859655349844616 Current Cell: [[ 1.62904194e+01 0.00000000e+00 0.00000000e+00] [-2.28750411e-07 1.62904192e+01 0.00000000e+00] [-1.80841651e-07 -2.24785092e-07 1.62904193e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:24 -763.229064* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.839033 Iterations: 118 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:46 -763.229064* 0.0008 FIRE: 1 18:57:46 -763.229064* 0.0007 FIRE: 2 18:57:46 -763.229065* 0.0006 FIRE: 3 18:57:47 -763.229065* 0.0005 FIRE: 4 18:57:47 -763.229066* 0.0004 FIRE: 5 18:57:47 -763.229067* 0.0003 FIRE: 6 18:57:47 -763.229067* 0.0002 FIRE: 7 18:57:47 -763.229067* 0.0001 FIRE: 8 18:57:47 -763.229067* 0.0002 FIRE: 9 18:57:47 -763.229067* 0.0002 FIRE: 10 18:57:47 -763.229067* 0.0002 FIRE: 11 18:57:47 -763.229067* 0.0002 FIRE: 12 18:57:47 -763.229067* 0.0002 FIRE: 13 18:57:47 -763.229067* 0.0001 FIRE: 14 18:57:47 -763.229067* 0.0001 FIRE: 15 18:57:47 -763.229067* 0.0001 FIRE: 16 18:57:47 -763.229067* 0.0001 FIRE: 17 18:57:47 -763.229067* 0.0001 FIRE: 18 18:57:47 -763.229067* 0.0000 FIRE: 19 18:57:47 -763.229067* 0.0000 FIRE: 20 18:57:48 -763.229067* 0.0000 Optimization terminated successfully. Current function value: 2.839030 Iterations: 188 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 2.839029851822943 Vacancy Formation Energy (unrelaxed): 3.0041886155165685 Unrelaxed Cell Volume: 4325.300953324186 Relaxed Cell Volume: 4323.114987789201 Relaxation Volume: 2.1859655349844616 Relaxed Cell Vector: [16.290413785165377, -2.3668886988559704e-07, 16.290415137791957, -1.841084395082371e-07, -2.2061843227514468e-07, 16.290414285233357] Unrelaxed Cell Vector: [16.293164551258087, 0.0, 16.293164551258087, 0.0, 0.0, 16.293164551258087] Relaxed Cell: [[ 1.62904138e+01 0.00000000e+00 0.00000000e+00] [-2.36688870e-07 1.62904151e+01 0.00000000e+00] [-1.84108440e-07 -2.20618432e-07 1.62904143e+01]] Unrelaxed Cell: [[16.29316455 0. 0. ] [ 0. 16.29316455 0. ] [ 0. 0. 16.29316455]] Supercell Size: 5 Unrelaxed Cell: [[20.36645569 0. 0. ] [ 0. 20.36645569 0. ] [ 0. 0. 20.36645569]] Unrelaxed Cell Vector: [20.36645568907261, 0.0, 20.36645568907261, 0.0, 0.0, 20.36645568907261] Unrelaxed Cell Energy: -1502.0943077575546 Energy of Unrelaxed Cell With Vacancy: -1502.0943077575546 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:11 -1496.085931* 0.4755 FIRE: 1 18:58:11 -1496.114367* 0.4242 FIRE: 2 18:58:11 -1496.158830* 0.3278 FIRE: 3 18:58:11 -1496.200818* 0.1978 FIRE: 4 18:58:11 -1496.225214* 0.0857 FIRE: 5 18:58:11 -1496.229099* 0.0957 FIRE: 6 18:58:11 -1496.230111* 0.0929 FIRE: 7 18:58:11 -1496.231998* 0.0875 FIRE: 8 18:58:11 -1496.234508* 0.0795 FIRE: 9 18:58:11 -1496.237313* 0.0694 FIRE: 10 18:58:11 -1496.240061* 0.0574 FIRE: 11 18:58:11 -1496.242438* 0.0442 FIRE: 12 18:58:11 -1496.244225* 0.0303 FIRE: 13 18:58:11 -1496.245445* 0.0267 FIRE: 14 18:58:11 -1496.246069* 0.0437 FIRE: 15 18:58:11 -1496.246356* 0.0558 FIRE: 16 18:58:11 -1496.246436* 0.0550 FIRE: 17 18:58:11 -1496.246592* 0.0535 FIRE: 18 18:58:11 -1496.246814* 0.0511 FIRE: 19 18:58:11 -1496.247089* 0.0481 FIRE: 20 18:58:11 -1496.247402* 0.0444 FIRE: 21 18:58:11 -1496.247734* 0.0401 FIRE: 22 18:58:11 -1496.248069* 0.0352 FIRE: 23 18:58:11 -1496.248422* 0.0294 FIRE: 24 18:58:11 -1496.248770* 0.0225 FIRE: 25 18:58:11 -1496.249086* 0.0148 FIRE: 26 18:58:11 -1496.249349* 0.0115 FIRE: 27 18:58:11 -1496.249559* 0.0144 FIRE: 28 18:58:11 -1496.249744* 0.0169 FIRE: 29 18:58:11 -1496.249956* 0.0178 FIRE: 30 18:58:11 -1496.250239* 0.0169 FIRE: 31 18:58:11 -1496.250595* 0.0165 FIRE: 32 18:58:11 -1496.250964* 0.0125 FIRE: 33 18:58:11 -1496.251218* 0.0051 FIRE: 34 18:58:12 -1496.251262* 0.0072 FIRE: 35 18:58:12 -1496.251273* 0.0068 FIRE: 36 18:58:12 -1496.251292* 0.0062 FIRE: 37 18:58:12 -1496.251317* 0.0053 FIRE: 38 18:58:12 -1496.251345* 0.0042 FIRE: 39 18:58:12 -1496.251371* 0.0031 FIRE: 40 18:58:12 -1496.251392* 0.0020 FIRE: 41 18:58:12 -1496.251408* 0.0021 FIRE: 42 18:58:12 -1496.251420* 0.0025 FIRE: 43 18:58:12 -1496.251430* 0.0031 FIRE: 44 18:58:12 -1496.251440* 0.0032 FIRE: 45 18:58:12 -1496.251455* 0.0033 FIRE: 46 18:58:12 -1496.251473* 0.0029 FIRE: 47 18:58:12 -1496.251490* 0.0019 FIRE: 48 18:58:12 -1496.251497* 0.0018 FIRE: 49 18:58:12 -1496.251498* 0.0018 FIRE: 50 18:58:12 -1496.251499* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.838438 Iterations: 400 Function evaluations: 704 Current VFE: 2.8384384799967393 Energy of Supercell: -1502.0943077575546 Unrelaxed Cell Volume: 8447.853424461306 Current Relaxed Cell Volume: 8445.672748907087 Current Relaxation Volume: 2.1806755542183964 Current Cell: [[ 2.03647045e+01 0.00000000e+00 0.00000000e+00] [ 3.09850135e-07 2.03647017e+01 0.00000000e+00] [-9.42002398e-07 -7.81368098e-08 2.03647031e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:39 -1496.251681* 0.0022 FIRE: 1 18:58:39 -1496.251682* 0.0020 FIRE: 2 18:58:39 -1496.251685* 0.0016 FIRE: 3 18:58:39 -1496.251689* 0.0012 FIRE: 4 18:58:39 -1496.251692* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.838427 Iterations: 129 Function evaluations: 305 Current VFE: 2.8384273046494854 Energy of Supercell: -1502.0943077575546 Unrelaxed Cell Volume: 8447.853424461306 Current Relaxed Cell Volume: 8445.667412688468 Current Relaxation Volume: 2.186011772837446 Current Cell: [[ 2.03646983e+01 0.00000000e+00 0.00000000e+00] [ 3.08167986e-07 2.03646989e+01 0.00000000e+00] [-9.54807350e-07 -7.99150119e-08 2.03646993e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:47 -1496.251692* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.838427 Iterations: 101 Function evaluations: 253 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:53 -1496.251692* 0.0010 FIRE: 1 18:58:53 -1496.251692* 0.0009 FIRE: 2 18:58:53 -1496.251694* 0.0008 FIRE: 3 18:58:53 -1496.251695* 0.0007 FIRE: 4 18:58:53 -1496.251697* 0.0005 FIRE: 5 18:58:53 -1496.251699* 0.0004 FIRE: 6 18:58:53 -1496.251700* 0.0004 FIRE: 7 18:58:53 -1496.251702* 0.0003 FIRE: 8 18:58:53 -1496.251704* 0.0002 FIRE: 9 18:58:53 -1496.251705* 0.0003 FIRE: 10 18:58:53 -1496.251706* 0.0003 FIRE: 11 18:58:53 -1496.251707* 0.0002 FIRE: 12 18:58:53 -1496.251707* 0.0002 FIRE: 13 18:58:53 -1496.251707* 0.0002 FIRE: 14 18:58:53 -1496.251707* 0.0002 FIRE: 15 18:58:53 -1496.251707* 0.0002 FIRE: 16 18:58:53 -1496.251707* 0.0001 FIRE: 17 18:58:53 -1496.251707* 0.0001 FIRE: 18 18:58:53 -1496.251707* 0.0001 FIRE: 19 18:58:53 -1496.251707* 0.0001 FIRE: 20 18:58:53 -1496.251707* 0.0001 Optimization terminated successfully. Current function value: 2.838412 Iterations: 186 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 2.8384120986656853 Vacancy Formation Energy (unrelaxed): 3.004188615509065 Unrelaxed Cell Volume: 8447.853424461306 Relaxed Cell Volume: 8445.667412688468 Relaxation Volume: 2.186011772837446 Relaxed Cell Vector: [20.364692018590244, 3.1681115051158766e-07, 20.36469294055661, -9.80235715042749e-07, -7.892363083620147e-08, 20.364690425407975] Unrelaxed Cell Vector: [20.36645568907261, 0.0, 20.36645568907261, 0.0, 0.0, 20.36645568907261] Relaxed Cell: [[ 2.03646920e+01 0.00000000e+00 0.00000000e+00] [ 3.16811151e-07 2.03646929e+01 0.00000000e+00] [-9.80235715e-07 -7.89236308e-08 2.03646904e+01]] Unrelaxed Cell: [[20.36645569 0. 0. ] [ 0. 20.36645569 0. ] [ 0. 0. 20.36645569]] Supercell Size: 6 Unrelaxed Cell: [[24.43974683 0. 0. ] [ 0. 24.43974683 0. ] [ 0. 0. 24.43974683]] Unrelaxed Cell Vector: [24.43974682688713, 0.0, 24.43974682688713, 0.0, 0.0, 24.43974682688713] Unrelaxed Cell Energy: -2595.618963803835 Energy of Unrelaxed Cell With Vacancy: -2595.618963803835 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:07 -2589.610587* 0.4755 FIRE: 1 18:59:07 -2589.639023* 0.4242 FIRE: 2 18:59:07 -2589.683486* 0.3278 FIRE: 3 18:59:07 -2589.725474* 0.1978 FIRE: 4 18:59:07 -2589.749869* 0.0857 FIRE: 5 18:59:07 -2589.753752* 0.0957 FIRE: 6 18:59:07 -2589.754764* 0.0929 FIRE: 7 18:59:07 -2589.756652* 0.0875 FIRE: 8 18:59:07 -2589.759161* 0.0795 FIRE: 9 18:59:07 -2589.761964* 0.0694 FIRE: 10 18:59:07 -2589.764712* 0.0574 FIRE: 11 18:59:07 -2589.767088* 0.0442 FIRE: 12 18:59:07 -2589.768876* 0.0303 FIRE: 13 18:59:07 -2589.770097* 0.0267 FIRE: 14 18:59:07 -2589.770726* 0.0437 FIRE: 15 18:59:07 -2589.771022* 0.0559 FIRE: 16 18:59:07 -2589.771102* 0.0551 FIRE: 17 18:59:07 -2589.771258* 0.0535 FIRE: 18 18:59:07 -2589.771481* 0.0511 FIRE: 19 18:59:07 -2589.771757* 0.0482 FIRE: 20 18:59:07 -2589.772070* 0.0444 FIRE: 21 18:59:07 -2589.772403* 0.0401 FIRE: 22 18:59:07 -2589.772738* 0.0352 FIRE: 23 18:59:07 -2589.773091* 0.0294 FIRE: 24 18:59:07 -2589.773438* 0.0225 FIRE: 25 18:59:07 -2589.773753* 0.0148 FIRE: 26 18:59:07 -2589.774013* 0.0115 FIRE: 27 18:59:07 -2589.774219* 0.0144 FIRE: 28 18:59:07 -2589.774400* 0.0169 FIRE: 29 18:59:07 -2589.774608* 0.0178 FIRE: 30 18:59:07 -2589.774889* 0.0169 FIRE: 31 18:59:07 -2589.775249* 0.0166 FIRE: 32 18:59:07 -2589.775627* 0.0126 FIRE: 33 18:59:07 -2589.775900* 0.0053 FIRE: 34 18:59:07 -2589.775973* 0.0073 FIRE: 35 18:59:07 -2589.775984* 0.0069 FIRE: 36 18:59:07 -2589.776005* 0.0063 FIRE: 37 18:59:07 -2589.776033* 0.0054 FIRE: 38 18:59:07 -2589.776065* 0.0043 FIRE: 39 18:59:07 -2589.776096* 0.0032 FIRE: 40 18:59:07 -2589.776124* 0.0021 FIRE: 41 18:59:07 -2589.776148* 0.0023 FIRE: 42 18:59:07 -2589.776170* 0.0026 FIRE: 43 18:59:07 -2589.776191* 0.0031 FIRE: 44 18:59:07 -2589.776214* 0.0032 FIRE: 45 18:59:08 -2589.776243* 0.0033 FIRE: 46 18:59:08 -2589.776277* 0.0029 FIRE: 47 18:59:08 -2589.776309* 0.0019 FIRE: 48 18:59:08 -2589.776331* 0.0021 FIRE: 49 18:59:08 -2589.776342* 0.0036 FIRE: 50 18:59:08 -2589.776353* 0.0040 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.838318 Iterations: 306 Function evaluations: 566 Current VFE: 2.838318045595315 Energy of Supercell: -2595.618963803835 Unrelaxed Cell Volume: 14597.890717469123 Current Relaxed Cell Volume: 14595.727823694553 Current Relaxation Volume: 2.162893774569966 Current Cell: [[ 2.44385398e+01 0.00000000e+00 0.00000000e+00] [-2.82143917e-07 2.44385388e+01 0.00000000e+00] [ 1.34408300e-06 -2.61259534e-06 2.44385406e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:36 -2589.776457* 0.0042 FIRE: 1 18:59:36 -2589.776463* 0.0037 FIRE: 2 18:59:36 -2589.776472* 0.0027 FIRE: 3 18:59:36 -2589.776479* 0.0015 FIRE: 4 18:59:36 -2589.776484* 0.0015 FIRE: 5 18:59:36 -2589.776487* 0.0019 FIRE: 6 18:59:36 -2589.776491* 0.0019 FIRE: 7 18:59:36 -2589.776495* 0.0015 FIRE: 8 18:59:36 -2589.776500* 0.0010 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.838275 Iterations: 150 Function evaluations: 343 Current VFE: 2.8382751226290566 Energy of Supercell: -2595.618963803835 Unrelaxed Cell Volume: 14597.890717469123 Current Relaxed Cell Volume: 14595.696434221432 Current Relaxation Volume: 2.1942832476906915 Current Cell: [[ 2.44385229e+01 0.00000000e+00 0.00000000e+00] [-2.83580164e-07 2.44385224e+01 0.00000000e+00] [ 1.39363861e-06 -2.69166425e-06 2.44385214e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:53 -2589.776500* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.838275 Iterations: 118 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:06 -2589.776500* 0.0010 FIRE: 1 19:00:06 -2589.776501* 0.0008 FIRE: 2 19:00:06 -2589.776502* 0.0005 FIRE: 3 19:00:06 -2589.776503* 0.0003 FIRE: 4 19:00:06 -2589.776504* 0.0004 FIRE: 5 19:00:06 -2589.776504* 0.0005 FIRE: 6 19:00:06 -2589.776505* 0.0006 FIRE: 7 19:00:06 -2589.776506* 0.0006 FIRE: 8 19:00:06 -2589.776508* 0.0005 FIRE: 9 19:00:06 -2589.776509* 0.0002 FIRE: 10 19:00:06 -2589.776510* 0.0004 FIRE: 11 19:00:06 -2589.776511* 0.0004 FIRE: 12 19:00:06 -2589.776512* 0.0002 FIRE: 13 19:00:06 -2589.776512* 0.0002 FIRE: 14 19:00:07 -2589.776512* 0.0002 FIRE: 15 19:00:07 -2589.776512* 0.0001 FIRE: 16 19:00:07 -2589.776512* 0.0001 FIRE: 17 19:00:07 -2589.776512* 0.0000 FIRE: 18 19:00:07 -2589.776512* 0.0001 FIRE: 19 19:00:07 -2589.776512* 0.0001 FIRE: 20 19:00:07 -2589.776512* 0.0001 Optimization terminated successfully. Current function value: 2.838263 Iterations: 197 Function evaluations: 450 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 2.8382630086302925 Vacancy Formation Energy (unrelaxed): 3.0041886154940585 Unrelaxed Cell Volume: 14597.890717469123 Relaxed Cell Volume: 14595.696434221432 Relaxation Volume: 2.1942832476906915 Relaxed Cell Vector: [24.438521374946042, -2.930372965591338e-07, 24.438522590843185, 1.4155148389272602e-06, -2.6717970679921314e-06, 24.438520066956805] Unrelaxed Cell Vector: [24.43974682688713, 0.0, 24.43974682688713, 0.0, 0.0, 24.43974682688713] Relaxed Cell: [[ 2.44385214e+01 0.00000000e+00 0.00000000e+00] [-2.93037297e-07 2.44385226e+01 0.00000000e+00] [ 1.41551484e-06 -2.67179707e-06 2.44385201e+01]] Unrelaxed Cell: [[24.43974683 0. 0. ] [ 0. 24.43974683 0. ] [ 0. 0. 24.43974683]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [3.0041886155165685, 3.004188615509065, 3.0041886154940585] Formation Energy By Size: [2.839029851822943, 2.8384120986656853, 2.8382630086302925] Relaxation Volume By Size: [2.1859655349844616, 2.186011772837446, 2.1942832476906915] [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: [3.00418862 3.00418862] Fitting Results: (array([3.00418862e+00, 9.84020688e-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: [2.83902985 2.8384121 ] Fitting Results: (array([2.83776396, 0.08101681]), 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: [2.18596553 2.18601177] Fitting Results: (array([ 2.18606028, -0.00606398]), 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: [3.00418862 3.00418862] Fitting Results: (array([3.00418862e+00, 4.45260968e-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: [2.8384121 2.83826301] Fitting Results: (array([2.83805821, 0.04423551]), 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: [2.18601177 2.19428325] Fitting Results: (array([ 2.20564516, -2.45417386]), 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: [3.00418862 3.00418862 3.00418862] Fitting Results: (array([3.00418862e+00, 1.86600976e-09]), array([4.17322644e-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: [2.83902985 2.8384121 2.83826301] Fitting Results: (array([2.83789338, 0.0716634 ]), array([4.69273838e-09]), 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: [2.18596553 2.18601177 2.19428325] Fitting Results: (array([ 2.19467393, -0.62861327]), array([2.07890166e-05]), 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: [3.00418862 3.00418862 3.00418862] Fitting Results: (array([ 3.00418862e+00, 1.94959018e-08, -6.12047918e-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: [2.83902985 2.8384121 2.83826301] Fitting Results: (array([ 2.83829595, -0.1152872 , 0.64902679]), 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: [2.18596553 2.18601177 2.19428325] Fitting Results: (array([ 2.22146871, -13.07177231, 43.19827685]), 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: [3.00418862 3.00418862 3.00418862] Fitting Results: (array([ 3.00418862e+00, 1.11711622e-08, -1.18309241e-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: [2.83902985 2.8384121 2.83826301] Fitting Results: (array([ 2.83822672, -0.02701014, 1.2545728 ]), 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: [2.18596553 2.18601177 2.19428325] Fitting Results: (array([ 2.2168604 , -7.19617993, 83.50253644]), 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: [3.00418862 3.00418862 3.00418862] Fitting Results: (array([ 3.00418862e+00, 8.43663017e-09, -3.15456910e-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: [2.83902985 2.8384121 2.83826301] Fitting Results: (array([2.83818211e+00, 1.98733944e-03, 3.34516267e+00]), 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: [2.18596553 2.18601177 2.19428325] Fitting Results: (array([ 2.21389143, -5.26615017, 222.6491509 ]), 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: [[3.004188615501191, 3.0041886154734443], [3.004188615488989], [3.0041886154510276], [3.004188615457556], [3.00418861546176]] Formation Energy Fits By Size: [[2.83776396420561, 2.8380582146256326], [2.8378933787815033], [2.8382959533755825], [2.838226716466327], [2.838182109539323]] Relaxation Volume Fits By Size: [[2.1860602846831996, 2.2056451636978966], [2.194673930201204], [2.2214687083322873], [2.2168604005819263], [2.2138914285461886]] [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" 3.0041886154734443 "source-unit" "eV" "source-std-uncert-value" 1.2113998764127977e-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" 4.073291137814522 "source-unit" "angstrom" } "host-b" { "source-value" 4.073291137814522 "source-unit" "angstrom" } "host-c" { "source-value" 4.073291137814522 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.0041886155162083 "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" 4.073291137814522 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.073291137814522 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.073291137814522 "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" [ "Ag" ] } } { "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" 2.8380582146256326 "source-unit" "eV" "source-std-uncert-value" 0.0002380471848054682 } "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" 4.073291137814522 "source-unit" "angstrom" } "host-b" { "source-value" 4.073291137814522 "source-unit" "angstrom" } "host-c" { "source-value" 4.073291137814522 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.0041886155162083 "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" 4.073291137814522 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.073291137814522 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.073291137814522 "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" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.2056451636978966 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0158996189866327 } "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" 4.073291137814522 "source-unit" "angstrom" } "host-b" { "source-value" 4.073291137814522 "source-unit" "angstrom" } "host-c" { "source-value" 4.073291137814522 "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" [ "Ag" ] } } ]