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_FarkasJones_1996_NbTiAl__MO_042691367780_000 [3.869337007403374] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.47734803 0. 0. ] [ 0. 15.47734803 0. ] [ 0. 0. 15.47734803]] Unrelaxed Cell Vector: [15.477348029613497, 0.0, 15.477348029613497, 0.0, 0.0, 15.477348029613497] Unrelaxed Cell Energy: -820.8251174565219 Energy of Unrelaxed Cell With Vacancy: -820.8251174565219 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:46 -816.336751* 0.3174 FIRE: 1 16:36:46 -816.348567* 0.2962 FIRE: 2 16:36:46 -816.369161* 0.2552 FIRE: 3 16:36:46 -816.393331* 0.1969 FIRE: 4 16:36:46 -816.415211* 0.1254 FIRE: 5 16:36:46 -816.430029* 0.0585 FIRE: 6 16:36:46 -816.435884* 0.0556 FIRE: 7 16:36:46 -816.434811* 0.0920 FIRE: 8 16:36:46 -816.435263* 0.0897 FIRE: 9 16:36:46 -816.436125* 0.0851 FIRE: 10 16:36:46 -816.437321* 0.0783 FIRE: 11 16:36:46 -816.438744* 0.0695 FIRE: 12 16:36:46 -816.440270* 0.0590 FIRE: 13 16:36:46 -816.441770* 0.0471 FIRE: 14 16:36:46 -816.443121* 0.0341 FIRE: 15 16:36:46 -816.444322* 0.0189 FIRE: 16 16:36:46 -816.445193* 0.0125 FIRE: 17 16:36:46 -816.445598* 0.0154 FIRE: 18 16:36:46 -816.445560* 0.0307 FIRE: 19 16:36:46 -816.445585* 0.0303 FIRE: 20 16:36:46 -816.445634* 0.0296 FIRE: 21 16:36:46 -816.445704* 0.0285 FIRE: 22 16:36:46 -816.445793* 0.0271 FIRE: 23 16:36:46 -816.445896* 0.0253 FIRE: 24 16:36:46 -816.446008* 0.0232 FIRE: 25 16:36:46 -816.446125* 0.0209 FIRE: 26 16:36:46 -816.446253* 0.0181 FIRE: 27 16:36:46 -816.446387* 0.0147 FIRE: 28 16:36:46 -816.446517* 0.0108 FIRE: 29 16:36:46 -816.446632* 0.0063 FIRE: 30 16:36:46 -816.446722* 0.0055 FIRE: 31 16:36:46 -816.446785* 0.0068 FIRE: 32 16:36:46 -816.446830* 0.0077 FIRE: 33 16:36:46 -816.446871* 0.0097 FIRE: 34 16:36:46 -816.446922* 0.0110 FIRE: 35 16:36:46 -816.446984* 0.0105 FIRE: 36 16:36:46 -816.447037* 0.0079 FIRE: 37 16:36:46 -816.447044* 0.0036 FIRE: 38 16:36:46 -816.447046* 0.0035 FIRE: 39 16:36:46 -816.447050* 0.0034 FIRE: 40 16:36:46 -816.447055* 0.0032 FIRE: 41 16:36:46 -816.447060* 0.0029 FIRE: 42 16:36:46 -816.447067* 0.0026 FIRE: 43 16:36:46 -816.447073* 0.0022 FIRE: 44 16:36:46 -816.447079* 0.0018 FIRE: 45 16:36:46 -816.447084* 0.0013 FIRE: 46 16:36:46 -816.447089* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.167288 Iterations: 264 Function evaluations: 521 Current VFE: 1.1672881560431279 Energy of Supercell: -820.8251174565219 Unrelaxed Cell Volume: 3707.572440417886 Current Relaxed Cell Volume: 3701.52638401622 Current Relaxation Volume: 6.046056401665737 Current Cell: [[1.54689301e+01 0.00000000e+00 0.00000000e+00] [9.28463262e-05 1.54689304e+01 0.00000000e+00] [3.63215359e-05 3.26006389e-05 1.54689304e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:52 -816.451481* 0.0015 FIRE: 1 16:36:52 -816.451482* 0.0014 FIRE: 2 16:36:52 -816.451484* 0.0013 FIRE: 3 16:36:52 -816.451487* 0.0011 FIRE: 4 16:36:52 -816.451489* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.167280 Iterations: 298 Function evaluations: 554 Current VFE: 1.1672798724576978 Energy of Supercell: -820.8251174565219 Unrelaxed Cell Volume: 3707.572440417886 Current Relaxed Cell Volume: 3701.5247978476004 Current Relaxation Volume: 6.047642570285461 Current Cell: [[ 1.54689282e+01 0.00000000e+00 0.00000000e+00] [ 5.82469031e-07 1.54689279e+01 0.00000000e+00] [ 6.29471699e-07 -1.83606123e-07 1.54689282e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:57 -816.451489* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.167280 Iterations: 108 Function evaluations: 263 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:00 -816.451489* 0.0008 FIRE: 1 16:37:00 -816.451490* 0.0008 FIRE: 2 16:37:00 -816.451491* 0.0008 FIRE: 3 16:37:00 -816.451492* 0.0007 FIRE: 4 16:37:00 -816.451494* 0.0006 FIRE: 5 16:37:00 -816.451495* 0.0005 FIRE: 6 16:37:00 -816.451497* 0.0004 FIRE: 7 16:37:00 -816.451498* 0.0003 FIRE: 8 16:37:00 -816.451499* 0.0002 FIRE: 9 16:37:00 -816.451499* 0.0001 FIRE: 10 16:37:00 -816.451499* 0.0001 FIRE: 11 16:37:00 -816.451499* 0.0001 FIRE: 12 16:37:00 -816.451499* 0.0001 FIRE: 13 16:37:00 -816.451499* 0.0001 FIRE: 14 16:37:00 -816.451499* 0.0001 FIRE: 15 16:37:00 -816.451499* 0.0001 FIRE: 16 16:37:00 -816.451499* 0.0001 FIRE: 17 16:37:00 -816.451499* 0.0001 FIRE: 18 16:37:00 -816.451499* 0.0001 FIRE: 19 16:37:00 -816.451499* 0.0001 FIRE: 20 16:37:00 -816.451499* 0.0001 Optimization terminated successfully. Current function value: 1.167270 Iterations: 167 Function evaluations: 408 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.167270236311424 Vacancy Formation Energy (unrelaxed): 1.2820181454412705 Unrelaxed Cell Volume: 3707.572440417886 Relaxed Cell Volume: 3701.5247978476004 Relaxation Volume: 6.047642570285461 Relaxed Cell Vector: [15.468925369423985, 5.975211731816507e-07, 15.46892653543092, 6.375183371671585e-07, -1.8179453795192576e-07, 15.468926078184019] Unrelaxed Cell Vector: [15.477348029613497, 0.0, 15.477348029613497, 0.0, 0.0, 15.477348029613497] Relaxed Cell: [[ 1.54689254e+01 0.00000000e+00 0.00000000e+00] [ 5.97521173e-07 1.54689265e+01 0.00000000e+00] [ 6.37518337e-07 -1.81794538e-07 1.54689261e+01]] Unrelaxed Cell: [[15.47734803 0. 0. ] [ 0. 15.47734803 0. ] [ 0. 0. 15.47734803]] Supercell Size: 5 Unrelaxed Cell: [[19.34668504 0. 0. ] [ 0. 19.34668504 0. ] [ 0. 0. 19.34668504]] Unrelaxed Cell Vector: [19.346685037016872, 0.0, 19.346685037016872, 0.0, 0.0, 19.346685037016872] Unrelaxed Cell Energy: -1603.1740575327321 Energy of Unrelaxed Cell With Vacancy: -1603.1740575327321 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:04 -1598.685691* 0.3174 FIRE: 1 16:37:04 -1598.697508* 0.2962 FIRE: 2 16:37:04 -1598.718102* 0.2552 FIRE: 3 16:37:04 -1598.742273* 0.1969 FIRE: 4 16:37:04 -1598.764157* 0.1254 FIRE: 5 16:37:04 -1598.778988* 0.0586 FIRE: 6 16:37:04 -1598.784875* 0.0557 FIRE: 7 16:37:04 -1598.783867* 0.0920 FIRE: 8 16:37:04 -1598.784323* 0.0897 FIRE: 9 16:37:04 -1598.785194* 0.0850 FIRE: 10 16:37:04 -1598.786403* 0.0782 FIRE: 11 16:37:04 -1598.787844* 0.0695 FIRE: 12 16:37:04 -1598.789393* 0.0590 FIRE: 13 16:37:04 -1598.790920* 0.0471 FIRE: 14 16:37:04 -1598.792305* 0.0340 FIRE: 15 16:37:04 -1598.793549* 0.0188 FIRE: 16 16:37:04 -1598.794481* 0.0126 FIRE: 17 16:37:04 -1598.794968* 0.0154 FIRE: 18 16:37:04 -1598.795037* 0.0308 FIRE: 19 16:37:04 -1598.795064* 0.0304 FIRE: 20 16:37:04 -1598.795118* 0.0297 FIRE: 21 16:37:04 -1598.795196* 0.0286 FIRE: 22 16:37:04 -1598.795294* 0.0271 FIRE: 23 16:37:04 -1598.795408* 0.0254 FIRE: 24 16:37:04 -1598.795534* 0.0234 FIRE: 25 16:37:04 -1598.795667* 0.0211 FIRE: 26 16:37:04 -1598.795816* 0.0183 FIRE: 27 16:37:04 -1598.795976* 0.0149 FIRE: 28 16:37:04 -1598.796139* 0.0111 FIRE: 29 16:37:04 -1598.796296* 0.0068 FIRE: 30 16:37:04 -1598.796440* 0.0059 FIRE: 31 16:37:04 -1598.796569* 0.0074 FIRE: 32 16:37:04 -1598.796692* 0.0083 FIRE: 33 16:37:04 -1598.796823* 0.0090 FIRE: 34 16:37:04 -1598.796975* 0.0103 FIRE: 35 16:37:04 -1598.797146* 0.0097 FIRE: 36 16:37:04 -1598.797307* 0.0069 FIRE: 37 16:37:04 -1598.797400* 0.0022 FIRE: 38 16:37:04 -1598.797384* 0.0044 FIRE: 39 16:37:04 -1598.797387* 0.0043 FIRE: 40 16:37:04 -1598.797394* 0.0039 FIRE: 41 16:37:04 -1598.797402* 0.0034 FIRE: 42 16:37:04 -1598.797411* 0.0028 FIRE: 43 16:37:04 -1598.797420* 0.0021 FIRE: 44 16:37:04 -1598.797426* 0.0015 FIRE: 45 16:37:04 -1598.797430* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.168033 Iterations: 293 Function evaluations: 565 Current VFE: 1.1680331058432785 Energy of Supercell: -1603.1740575327321 Unrelaxed Cell Volume: 7241.352422691189 Current Relaxed Cell Volume: 7235.309260381445 Current Relaxation Volume: 6.0431623097438205 Current Cell: [[1.93413011e+01 0.00000000e+00 0.00000000e+00] [3.02498845e-05 1.93413026e+01 0.00000000e+00] [6.10896772e-05 4.07751487e-05 1.93413014e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:13 -1598.799676* 0.0012 FIRE: 1 16:37:13 -1598.799677* 0.0012 FIRE: 2 16:37:13 -1598.799678* 0.0011 FIRE: 3 16:37:13 -1598.799680* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.168029 Iterations: 267 Function evaluations: 523 Current VFE: 1.168029025365513 Energy of Supercell: -1603.1740575327321 Unrelaxed Cell Volume: 7241.352422691189 Current Relaxed Cell Volume: 7235.308839848 Current Relaxation Volume: 6.043582843188233 Current Cell: [[ 1.93413010e+01 0.00000000e+00 0.00000000e+00] [-4.86877171e-07 1.93413005e+01 0.00000000e+00] [ 2.44066835e-08 -4.44432998e-07 1.93413026e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:20 -1598.799680* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.168029 Iterations: 124 Function evaluations: 304 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:24 -1598.799680* 0.0009 FIRE: 1 16:37:24 -1598.799681* 0.0009 FIRE: 2 16:37:24 -1598.799682* 0.0008 FIRE: 3 16:37:25 -1598.799683* 0.0007 FIRE: 4 16:37:25 -1598.799684* 0.0006 FIRE: 5 16:37:25 -1598.799686* 0.0005 FIRE: 6 16:37:25 -1598.799687* 0.0003 FIRE: 7 16:37:25 -1598.799688* 0.0002 FIRE: 8 16:37:25 -1598.799689* 0.0001 FIRE: 9 16:37:25 -1598.799689* 0.0002 FIRE: 10 16:37:25 -1598.799689* 0.0002 FIRE: 11 16:37:25 -1598.799689* 0.0002 FIRE: 12 16:37:25 -1598.799689* 0.0002 FIRE: 13 16:37:25 -1598.799689* 0.0002 FIRE: 14 16:37:25 -1598.799689* 0.0001 FIRE: 15 16:37:25 -1598.799689* 0.0001 FIRE: 16 16:37:25 -1598.799689* 0.0001 FIRE: 17 16:37:25 -1598.799689* 0.0001 FIRE: 18 16:37:25 -1598.799689* 0.0001 FIRE: 19 16:37:25 -1598.799689* 0.0001 FIRE: 20 16:37:25 -1598.799689* 0.0000 Optimization terminated successfully. Current function value: 1.168020 Iterations: 169 Function evaluations: 413 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.168020275003073 Vacancy Formation Energy (unrelaxed): 1.2820181454362682 Unrelaxed Cell Volume: 7241.352422691189 Relaxed Cell Volume: 7235.308839848 Relaxation Volume: 6.043582843188233 Relaxed Cell Vector: [19.34130022091323, -4.945165019447705e-07, 19.341301079820447, 2.4480834005268974e-08, -4.489335555587467e-07, 19.341299232194817] Unrelaxed Cell Vector: [19.346685037016872, 0.0, 19.346685037016872, 0.0, 0.0, 19.346685037016872] Relaxed Cell: [[ 1.93413002e+01 0.00000000e+00 0.00000000e+00] [-4.94516502e-07 1.93413011e+01 0.00000000e+00] [ 2.44808340e-08 -4.48933556e-07 1.93412992e+01]] Unrelaxed Cell: [[19.34668504 0. 0. ] [ 0. 19.34668504 0. ] [ 0. 0. 19.34668504]] Supercell Size: 6 Unrelaxed Cell: [[23.21602204 0. 0. ] [ 0. 23.21602204 0. ] [ 0. 0. 23.21602204]] Unrelaxed Cell Vector: [23.216022044420246, 0.0, 23.216022044420246, 0.0, 0.0, 23.216022044420246] Unrelaxed Cell Energy: -2770.284771413716 Energy of Unrelaxed Cell With Vacancy: -2770.284771413716 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:31 -2765.796405* 0.3174 FIRE: 1 16:37:31 -2765.808221* 0.2962 FIRE: 2 16:37:31 -2765.828816* 0.2552 FIRE: 3 16:37:31 -2765.852987* 0.1969 FIRE: 4 16:37:31 -2765.874871* 0.1254 FIRE: 5 16:37:31 -2765.889703* 0.0586 FIRE: 6 16:37:31 -2765.895591* 0.0557 FIRE: 7 16:37:31 -2765.894586* 0.0920 FIRE: 8 16:37:31 -2765.895042* 0.0897 FIRE: 9 16:37:31 -2765.895914* 0.0850 FIRE: 10 16:37:31 -2765.897125* 0.0782 FIRE: 11 16:37:31 -2765.898568* 0.0695 FIRE: 12 16:37:31 -2765.900119* 0.0590 FIRE: 13 16:37:31 -2765.901650* 0.0471 FIRE: 14 16:37:31 -2765.903039* 0.0340 FIRE: 15 16:37:31 -2765.904290* 0.0188 FIRE: 16 16:37:31 -2765.905232* 0.0126 FIRE: 17 16:37:31 -2765.905735* 0.0154 FIRE: 18 16:37:31 -2765.905829* 0.0308 FIRE: 19 16:37:31 -2765.905857* 0.0304 FIRE: 20 16:37:31 -2765.905912* 0.0297 FIRE: 21 16:37:31 -2765.905992* 0.0286 FIRE: 22 16:37:31 -2765.906093* 0.0271 FIRE: 23 16:37:31 -2765.906211* 0.0254 FIRE: 24 16:37:31 -2765.906342* 0.0234 FIRE: 25 16:37:31 -2765.906480* 0.0211 FIRE: 26 16:37:31 -2765.906635* 0.0183 FIRE: 27 16:37:31 -2765.906804* 0.0150 FIRE: 28 16:37:31 -2765.906978* 0.0111 FIRE: 29 16:37:31 -2765.907150* 0.0068 FIRE: 30 16:37:31 -2765.907312* 0.0060 FIRE: 31 16:37:31 -2765.907464* 0.0074 FIRE: 32 16:37:31 -2765.907614* 0.0084 FIRE: 33 16:37:31 -2765.907779* 0.0089 FIRE: 34 16:37:31 -2765.907973* 0.0102 FIRE: 35 16:37:31 -2765.908193* 0.0096 FIRE: 36 16:37:31 -2765.908412* 0.0068 FIRE: 37 16:37:31 -2765.908573* 0.0021 FIRE: 38 16:37:31 -2765.908634* 0.0042 FIRE: 39 16:37:31 -2765.908639* 0.0040 FIRE: 40 16:37:31 -2765.908647* 0.0037 FIRE: 41 16:37:31 -2765.908659* 0.0032 FIRE: 42 16:37:31 -2765.908671* 0.0026 FIRE: 43 16:37:31 -2765.908684* 0.0019 FIRE: 44 16:37:31 -2765.908695* 0.0012 FIRE: 45 16:37:31 -2765.908704* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.168419 Iterations: 194 Function evaluations: 406 Current VFE: 1.1684194874501372 Energy of Supercell: -2770.284771413716 Unrelaxed Cell Volume: 12513.056986410362 Current Relaxed Cell Volume: 12507.013822426241 Current Relaxation Volume: 6.043163984120838 Current Cell: [[ 2.32122831e+01 0.00000000e+00 0.00000000e+00] [-2.16027064e-05 2.32122851e+01 0.00000000e+00] [ 1.16484195e-04 4.91416374e-06 2.32122840e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:38 -2765.910004* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.168419 Iterations: 197 Function evaluations: 410 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:43 -2765.910004* 0.0008 FIRE: 1 16:37:43 -2765.910006* 0.0008 FIRE: 2 16:37:43 -2765.910010* 0.0008 FIRE: 3 16:37:43 -2765.910016* 0.0008 FIRE: 4 16:37:43 -2765.910023* 0.0008 FIRE: 5 16:37:43 -2765.910031* 0.0007 FIRE: 6 16:37:43 -2765.910039* 0.0006 FIRE: 7 16:37:43 -2765.910046* 0.0006 FIRE: 8 16:37:43 -2765.910053* 0.0005 FIRE: 9 16:37:43 -2765.910059* 0.0003 FIRE: 10 16:37:43 -2765.910063* 0.0004 FIRE: 11 16:37:43 -2765.910065* 0.0004 FIRE: 12 16:37:43 -2765.910065* 0.0004 FIRE: 13 16:37:43 -2765.910065* 0.0004 FIRE: 14 16:37:43 -2765.910065* 0.0004 FIRE: 15 16:37:43 -2765.910066* 0.0003 FIRE: 16 16:37:43 -2765.910066* 0.0003 FIRE: 17 16:37:43 -2765.910066* 0.0003 FIRE: 18 16:37:43 -2765.910067* 0.0003 FIRE: 19 16:37:43 -2765.910067* 0.0002 FIRE: 20 16:37:43 -2765.910068* 0.0002 Optimization terminated successfully. Current function value: 1.168356 Iterations: 239 Function evaluations: 521 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1683557650408147 Vacancy Formation Energy (unrelaxed): 1.2820181454248996 Unrelaxed Cell Volume: 12513.056986410362 Relaxed Cell Volume: 12507.013822426241 Relaxation Volume: 6.043163984120838 Relaxed Cell Vector: [23.21228066436023, -2.0466572794457932e-05, 23.21228475703453, -3.020770445119513e-08, 8.297059412029413e-06, 23.212286509674698] Unrelaxed Cell Vector: [23.216022044420246, 0.0, 23.216022044420246, 0.0, 0.0, 23.216022044420246] Relaxed Cell: [[ 2.32122807e+01 0.00000000e+00 0.00000000e+00] [-2.04665728e-05 2.32122848e+01 0.00000000e+00] [-3.02077045e-08 8.29705941e-06 2.32122865e+01]] Unrelaxed Cell: [[23.21602204 0. 0. ] [ 0. 23.21602204 0. ] [ 0. 0. 23.21602204]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2820181454412705, 1.2820181454362682, 1.2820181454248996] Formation Energy By Size: [1.167270236311424, 1.168020275003073, 1.1683557650408147] Relaxation Volume By Size: [6.047642570285461, 6.043582843188233, 6.043163984120838] [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: [1.28201815 1.28201815] Fitting Results: (array([1.28201815e+00, 6.56041250e-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: [1.16727024 1.16802028] Fitting Results: (array([ 1.1688072 , -0.09836573]), 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: [6.04764257 6.04358284] Fitting Results: (array([6.03932346, 0.53242323]), 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: [1.28201815 1.28201815] Fitting Results: (array([1.28201815e+00, 3.37313833e-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: [1.16802028 1.16835577] Fitting Results: (array([ 1.1688166, -0.099541 ]), 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: [6.04358284 6.04316398] Fitting Results: (array([6.04258863, 0.12427687]), 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: [1.28201815 1.28201815 1.28201815] Fitting Results: (array([1.28201815e+00, 1.34702949e-09]), array([2.56071755e-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: [1.16727024 1.16802028 1.16835577] Fitting Results: (array([ 1.16881134, -0.0986646 ]), array([4.79123587e-12]), 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: [6.04764257 6.04358284 6.04316398] Fitting Results: (array([6.04075952, 0.42863245]), array([5.77835193e-07]), 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: [1.28201815 1.28201815 1.28201815] Fitting Results: (array([ 1.28201815e+00, 1.51570562e-08, -4.79435611e-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: [1.16727024 1.16802028 1.16835577] Fitting Results: (array([ 1.1688242 , -0.10463822, 0.0207383 ]), 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: [6.04764257 6.04358284 6.04316398] Fitting Results: (array([ 6.04522671, -1.64587822, 7.20197227]), 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: [1.28201815 1.28201815 1.28201815] Fitting Results: (array([ 1.28201815e+00, 8.63603630e-09, -9.26752002e-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: [1.16727024 1.16802028 1.16835577] Fitting Results: (array([ 1.16882199, -0.10181751, 0.04008727]), 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: [6.04764257 6.04358284 6.04316398] Fitting Results: (array([ 6.04445842, -0.66630551, 13.92145696]), 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: [1.28201815 1.28201815 1.28201815] Fitting Results: (array([ 1.28201815e+00, 6.49399483e-09, -2.47106921e-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: [1.16727024 1.16802028 1.16835577] Fitting Results: (array([ 1.16882056, -0.10089095, 0.10688773]), 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: [6.04764257 6.04358284 6.04316398] Fitting Results: (array([ 6.04396344, -0.34453293, 37.11983735]), 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: [[1.282018145431019, 1.2820181454092832], [1.2820181454214596], [1.282018145391722], [1.2820181453968371], [1.2820181454001311]] Formation Energy Fits By Size: [[1.1688072008434909, 1.168816603004746], [1.1688113360175758], [1.1688241994529116], [1.1688219871312246], [1.1688205618094836]] Relaxation Volume Fits By Size: [[6.039323457381301, 6.042588628259033], [6.040759515499167], [6.045226713339052], [6.0444584210125685], [6.043963437049651]] [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" 1.2820181454092832 "source-unit" "eV" "source-std-uncert-value" 6.372240932251104e-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" 3.869337007403374 "source-unit" "angstrom" } "host-b" { "source-value" 3.869337007403374 "source-unit" "angstrom" } "host-c" { "source-value" 3.869337007403374 "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" 3.2063481150638338 "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" 3.869337007403374 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.869337007403374 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.869337007403374 "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" 1.168816603004746 "source-unit" "eV" "source-std-uncert-value" 6.417360418893579e-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" 3.869337007403374 "source-unit" "angstrom" } "host-b" { "source-value" 3.869337007403374 "source-unit" "angstrom" } "host-c" { "source-value" 3.869337007403374 "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" 3.2063481150638338 "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" 3.869337007403374 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.869337007403374 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.869337007403374 "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" 6.042588628259033 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002641528146887949 } "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" 3.869337007403374 "source-unit" "angstrom" } "host-b" { "source-value" 3.869337007403374 "source-unit" "angstrom" } "host-c" { "source-value" 3.869337007403374 "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" ] } } ]