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 MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002 [4.044650807976723] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.17860323 0. 0. ] [ 0. 16.17860323 0. ] [ 0. 0. 16.17860323]] Unrelaxed Cell Vector: [16.17860323190689, 0.0, 16.17860323190689, 0.0, 0.0, 16.17860323190689] Unrelaxed Cell Energy: -860.1600000748873 Energy of Unrelaxed Cell With Vacancy: -860.1600000748873 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:16 -856.072798* 0.1023 FIRE: 1 16:46:16 -856.076366* 0.0963 FIRE: 2 16:46:16 -856.082856* 0.0848 FIRE: 3 16:46:16 -856.091120* 0.0686 FIRE: 4 16:46:16 -856.099749* 0.0532 FIRE: 5 16:46:16 -856.107368* 0.0396 FIRE: 6 16:46:16 -856.112921* 0.0277 FIRE: 7 16:46:16 -856.115901* 0.0167 FIRE: 8 16:46:16 -856.116453* 0.0311 FIRE: 9 16:46:16 -856.116521* 0.0306 FIRE: 10 16:46:16 -856.116652* 0.0295 FIRE: 11 16:46:16 -856.116838* 0.0281 FIRE: 12 16:46:16 -856.117067* 0.0261 FIRE: 13 16:46:16 -856.117323* 0.0238 FIRE: 14 16:46:16 -856.117591* 0.0211 FIRE: 15 16:46:16 -856.117856* 0.0181 FIRE: 16 16:46:16 -856.118126* 0.0146 FIRE: 17 16:46:16 -856.118381* 0.0105 FIRE: 18 16:46:16 -856.118593* 0.0060 FIRE: 19 16:46:16 -856.118741* 0.0050 FIRE: 20 16:46:16 -856.118819* 0.0066 FIRE: 21 16:46:16 -856.118844* 0.0079 FIRE: 22 16:46:16 -856.118851* 0.0078 FIRE: 23 16:46:16 -856.118864* 0.0077 FIRE: 24 16:46:16 -856.118883* 0.0074 FIRE: 25 16:46:16 -856.118906* 0.0070 FIRE: 26 16:46:16 -856.118932* 0.0065 FIRE: 27 16:46:16 -856.118960* 0.0060 FIRE: 28 16:46:16 -856.118989* 0.0054 FIRE: 29 16:46:16 -856.119019* 0.0046 FIRE: 30 16:46:16 -856.119049* 0.0037 FIRE: 31 16:46:16 -856.119076* 0.0027 FIRE: 32 16:46:16 -856.119097* 0.0016 FIRE: 33 16:46:16 -856.119111* 0.0021 FIRE: 34 16:46:16 -856.119118* 0.0030 FIRE: 35 16:46:16 -856.119121* 0.0035 FIRE: 36 16:46:16 -856.119122* 0.0035 FIRE: 37 16:46:16 -856.119124* 0.0034 FIRE: 38 16:46:16 -856.119127* 0.0032 FIRE: 39 16:46:16 -856.119130* 0.0030 FIRE: 40 16:46:16 -856.119134* 0.0028 FIRE: 41 16:46:16 -856.119138* 0.0025 FIRE: 42 16:46:16 -856.119142* 0.0022 FIRE: 43 16:46:16 -856.119146* 0.0019 FIRE: 44 16:46:16 -856.119150* 0.0015 FIRE: 45 16:46:16 -856.119154* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679630 Iterations: 515 Function evaluations: 886 Current VFE: 0.6796303002397508 Energy of Supercell: -860.1600000748873 Unrelaxed Cell Volume: 4234.704136882911 Current Relaxed Cell Volume: 4230.1328966738265 Current Relaxation Volume: 4.571240209084863 Current Cell: [[ 1.61727792e+01 0.00000000e+00 0.00000000e+00] [-7.43103109e-07 1.61727798e+01 0.00000000e+00] [ 7.11957079e-07 5.24898279e-07 1.61727800e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:25 -856.120370* 0.0012 FIRE: 1 16:46:25 -856.120371* 0.0012 FIRE: 2 16:46:25 -856.120372* 0.0011 FIRE: 3 16:46:25 -856.120374* 0.0010 FIRE: 4 16:46:25 -856.120376* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679624 Iterations: 148 Function evaluations: 339 Current VFE: 0.6796239870204772 Energy of Supercell: -860.1600000748873 Unrelaxed Cell Volume: 4234.704136882911 Current Relaxed Cell Volume: 4230.12880574575 Current Relaxation Volume: 4.575331137161811 Current Cell: [[ 1.61727746e+01 0.00000000e+00 0.00000000e+00] [-7.60645674e-07 1.61727744e+01 0.00000000e+00] [ 7.16659660e-07 5.19323765e-07 1.61727745e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:29 -856.120376* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679624 Iterations: 121 Function evaluations: 283 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:31 -856.120376* 0.0009 FIRE: 1 16:46:31 -856.120377* 0.0009 FIRE: 2 16:46:31 -856.120377* 0.0009 FIRE: 3 16:46:31 -856.120378* 0.0008 FIRE: 4 16:46:31 -856.120380* 0.0007 FIRE: 5 16:46:32 -856.120381* 0.0006 FIRE: 6 16:46:32 -856.120383* 0.0005 FIRE: 7 16:46:32 -856.120384* 0.0003 FIRE: 8 16:46:32 -856.120386* 0.0003 FIRE: 9 16:46:32 -856.120387* 0.0002 FIRE: 10 16:46:32 -856.120387* 0.0002 FIRE: 11 16:46:32 -856.120388* 0.0002 FIRE: 12 16:46:32 -856.120388* 0.0002 FIRE: 13 16:46:32 -856.120388* 0.0002 FIRE: 14 16:46:32 -856.120388* 0.0002 FIRE: 15 16:46:32 -856.120388* 0.0002 FIRE: 16 16:46:32 -856.120388* 0.0001 FIRE: 17 16:46:32 -856.120388* 0.0001 FIRE: 18 16:46:32 -856.120388* 0.0001 FIRE: 19 16:46:32 -856.120388* 0.0001 FIRE: 20 16:46:32 -856.120388* 0.0000 Optimization terminated successfully. Current function value: 0.679612 Iterations: 197 Function evaluations: 456 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6796123275942136 Vacancy Formation Energy (unrelaxed): 0.7272019940703558 Unrelaxed Cell Volume: 4234.704136882911 Relaxed Cell Volume: 4230.12880574575 Relaxation Volume: 4.575331137161811 Relaxed Cell Vector: [16.172759206759046, -7.507459923266299e-07, 16.17275947223164, 7.260973305559748e-07, 5.329683505194853e-07, 16.172759529392074] Unrelaxed Cell Vector: [16.17860323190689, 0.0, 16.17860323190689, 0.0, 0.0, 16.17860323190689] Relaxed Cell: [[ 1.61727592e+01 0.00000000e+00 0.00000000e+00] [-7.50745992e-07 1.61727595e+01 0.00000000e+00] [ 7.26097331e-07 5.32968351e-07 1.61727595e+01]] Unrelaxed Cell: [[16.17860323 0. 0. ] [ 0. 16.17860323 0. ] [ 0. 0. 16.17860323]] Supercell Size: 5 Unrelaxed Cell: [[20.22325404 0. 0. ] [ 0. 20.22325404 0. ] [ 0. 0. 20.22325404]] Unrelaxed Cell Vector: [20.223254039883614, 0.0, 20.223254039883614, 0.0, 0.0, 20.223254039883614] Unrelaxed Cell Energy: -1680.0000001463495 Energy of Unrelaxed Cell With Vacancy: -1680.0000001463495 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:36 -1675.912798* 0.1023 FIRE: 1 16:46:36 -1675.916366* 0.0963 FIRE: 2 16:46:36 -1675.922856* 0.0848 FIRE: 3 16:46:36 -1675.931120* 0.0686 FIRE: 4 16:46:36 -1675.939749* 0.0532 FIRE: 5 16:46:36 -1675.947369* 0.0396 FIRE: 6 16:46:36 -1675.952928* 0.0277 FIRE: 7 16:46:36 -1675.955922* 0.0167 FIRE: 8 16:46:36 -1675.956505* 0.0310 FIRE: 9 16:46:36 -1675.956574* 0.0305 FIRE: 10 16:46:36 -1675.956708* 0.0295 FIRE: 11 16:46:36 -1675.956897* 0.0280 FIRE: 12 16:46:36 -1675.957129* 0.0260 FIRE: 13 16:46:36 -1675.957389* 0.0237 FIRE: 14 16:46:37 -1675.957662* 0.0210 FIRE: 15 16:46:37 -1675.957931* 0.0180 FIRE: 16 16:46:37 -1675.958208* 0.0144 FIRE: 17 16:46:37 -1675.958470* 0.0103 FIRE: 18 16:46:37 -1675.958694* 0.0058 FIRE: 19 16:46:37 -1675.958862* 0.0048 FIRE: 20 16:46:37 -1675.958972* 0.0066 FIRE: 21 16:46:37 -1675.959044* 0.0080 FIRE: 22 16:46:37 -1675.959107* 0.0086 FIRE: 23 16:46:37 -1675.959180* 0.0093 FIRE: 24 16:46:37 -1675.959263* 0.0084 FIRE: 25 16:46:37 -1675.959331* 0.0061 FIRE: 26 16:46:37 -1675.959350* 0.0049 FIRE: 27 16:46:37 -1675.959361* 0.0048 FIRE: 28 16:46:37 -1675.959381* 0.0045 FIRE: 29 16:46:37 -1675.959409* 0.0042 FIRE: 30 16:46:37 -1675.959440* 0.0038 FIRE: 31 16:46:37 -1675.959473* 0.0033 FIRE: 32 16:46:37 -1675.959502* 0.0029 FIRE: 33 16:46:37 -1675.959527* 0.0026 FIRE: 34 16:46:37 -1675.959547* 0.0023 FIRE: 35 16:46:37 -1675.959561* 0.0016 FIRE: 36 16:46:37 -1675.959567* 0.0011 FIRE: 37 16:46:37 -1675.959568* 0.0014 FIRE: 38 16:46:37 -1675.959568* 0.0014 FIRE: 39 16:46:37 -1675.959569* 0.0013 FIRE: 40 16:46:37 -1675.959571* 0.0013 FIRE: 41 16:46:37 -1675.959573* 0.0012 FIRE: 42 16:46:37 -1675.959575* 0.0011 FIRE: 43 16:46:37 -1675.959577* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679797 Iterations: 341 Function evaluations: 630 Current VFE: 0.6797974810522192 Energy of Supercell: -1680.0000001463495 Unrelaxed Cell Volume: 8270.906517349444 Current Relaxed Cell Volume: 8266.331212023955 Current Relaxation Volume: 4.5753053254884435 Current Cell: [[ 2.02195240e+01 0.00000000e+00 0.00000000e+00] [ 6.11754890e-06 2.02195243e+01 0.00000000e+00] [-3.22726071e-06 7.26497831e-07 2.02195247e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:48 -1675.960203* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679797 Iterations: 120 Function evaluations: 293 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:53 -1675.960203* 0.0009 FIRE: 1 16:46:53 -1675.960203* 0.0009 FIRE: 2 16:46:53 -1675.960205* 0.0008 FIRE: 3 16:46:53 -1675.960206* 0.0007 FIRE: 4 16:46:53 -1675.960208* 0.0005 FIRE: 5 16:46:53 -1675.960209* 0.0004 FIRE: 6 16:46:53 -1675.960210* 0.0003 FIRE: 7 16:46:53 -1675.960210* 0.0002 FIRE: 8 16:46:53 -1675.960210* 0.0002 FIRE: 9 16:46:53 -1675.960210* 0.0002 FIRE: 10 16:46:53 -1675.960210* 0.0002 FIRE: 11 16:46:53 -1675.960210* 0.0002 FIRE: 12 16:46:53 -1675.960210* 0.0002 FIRE: 13 16:46:53 -1675.960211* 0.0001 FIRE: 14 16:46:53 -1675.960211* 0.0001 FIRE: 15 16:46:53 -1675.960211* 0.0001 FIRE: 16 16:46:54 -1675.960211* 0.0001 FIRE: 17 16:46:54 -1675.960211* 0.0001 FIRE: 18 16:46:54 -1675.960211* 0.0001 FIRE: 19 16:46:54 -1675.960211* 0.0001 FIRE: 20 16:46:54 -1675.960211* 0.0001 Optimization terminated successfully. Current function value: 0.679789 Iterations: 175 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6797894174233079 Vacancy Formation Energy (unrelaxed): 0.7272019940708105 Unrelaxed Cell Volume: 8270.906517349444 Relaxed Cell Volume: 8266.331212023955 Relaxation Volume: 4.5753053254884435 Relaxed Cell Vector: [20.219522871776277, 5.918576012590238e-06, 20.219523632661446, -3.2454967831566185e-06, 7.540969345630321e-07, 20.219522792534086] Unrelaxed Cell Vector: [20.223254039883614, 0.0, 20.223254039883614, 0.0, 0.0, 20.223254039883614] Relaxed Cell: [[ 2.02195229e+01 0.00000000e+00 0.00000000e+00] [ 5.91857601e-06 2.02195236e+01 0.00000000e+00] [-3.24549678e-06 7.54096935e-07 2.02195228e+01]] Unrelaxed Cell: [[20.22325404 0. 0. ] [ 0. 20.22325404 0. ] [ 0. 0. 20.22325404]] Supercell Size: 6 Unrelaxed Cell: [[24.26790485 0. 0. ] [ 0. 24.26790485 0. ] [ 0. 0. 24.26790485]] Unrelaxed Cell Vector: [24.267904847860336, 0.0, 24.267904847860336, 0.0, 0.0, 24.267904847860336] Unrelaxed Cell Energy: -2903.0400002529304 Energy of Unrelaxed Cell With Vacancy: -2903.0400002529304 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:47:01 -2898.952798* 0.1023 FIRE: 1 16:47:01 -2898.956366* 0.0963 FIRE: 2 16:47:01 -2898.962856* 0.0848 FIRE: 3 16:47:01 -2898.971120* 0.0686 FIRE: 4 16:47:01 -2898.979749* 0.0532 FIRE: 5 16:47:01 -2898.987370* 0.0396 FIRE: 6 16:47:01 -2898.992928* 0.0277 FIRE: 7 16:47:01 -2898.995922* 0.0167 FIRE: 8 16:47:01 -2898.996504* 0.0310 FIRE: 9 16:47:01 -2898.996573* 0.0305 FIRE: 10 16:47:01 -2898.996706* 0.0294 FIRE: 11 16:47:01 -2898.996894* 0.0280 FIRE: 12 16:47:01 -2898.997126* 0.0260 FIRE: 13 16:47:01 -2898.997386* 0.0237 FIRE: 14 16:47:01 -2898.997658* 0.0210 FIRE: 15 16:47:01 -2898.997927* 0.0180 FIRE: 16 16:47:01 -2898.998203* 0.0144 FIRE: 17 16:47:01 -2898.998465* 0.0103 FIRE: 18 16:47:01 -2898.998689* 0.0059 FIRE: 19 16:47:01 -2898.998858* 0.0048 FIRE: 20 16:47:02 -2898.998971* 0.0066 FIRE: 21 16:47:02 -2898.999049* 0.0080 FIRE: 22 16:47:02 -2898.999121* 0.0086 FIRE: 23 16:47:02 -2898.999211* 0.0093 FIRE: 24 16:47:02 -2898.999321* 0.0084 FIRE: 25 16:47:02 -2898.999427* 0.0062 FIRE: 26 16:47:02 -2898.999495* 0.0036 FIRE: 27 16:47:02 -2898.999506* 0.0035 FIRE: 28 16:47:02 -2898.999526* 0.0032 FIRE: 29 16:47:02 -2898.999553* 0.0030 FIRE: 30 16:47:02 -2898.999584* 0.0030 FIRE: 31 16:47:02 -2898.999614* 0.0029 FIRE: 32 16:47:02 -2898.999642* 0.0028 FIRE: 33 16:47:02 -2898.999664* 0.0025 FIRE: 34 16:47:02 -2898.999683* 0.0021 FIRE: 35 16:47:02 -2898.999695* 0.0014 FIRE: 36 16:47:02 -2898.999703* 0.0012 FIRE: 37 16:47:02 -2898.999707* 0.0012 FIRE: 38 16:47:02 -2898.999708* 0.0012 FIRE: 39 16:47:02 -2898.999709* 0.0011 FIRE: 40 16:47:02 -2898.999711* 0.0010 FIRE: 41 16:47:02 -2898.999714* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679925 Iterations: 279 Function evaluations: 557 Current VFE: 0.6799252853143116 Energy of Supercell: -2903.0400002529304 Unrelaxed Cell Volume: 14292.126461979824 Current Relaxed Cell Volume: 14287.555741635771 Current Relaxation Volume: 4.570720344052461 Current Cell: [[ 2.42653181e+01 0.00000000e+00 0.00000000e+00] [-1.49120952e-05 2.42653183e+01 0.00000000e+00] [ 5.78257811e-05 2.21640460e-05 2.42653163e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:47:17 -2899.000075* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679925 Iterations: 320 Function evaluations: 576 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:47:32 -2899.000075* 0.0009 FIRE: 1 16:47:32 -2899.000076* 0.0008 FIRE: 2 16:47:32 -2899.000079* 0.0007 FIRE: 3 16:47:32 -2899.000082* 0.0007 FIRE: 4 16:47:32 -2899.000086* 0.0007 FIRE: 5 16:47:32 -2899.000089* 0.0006 FIRE: 6 16:47:32 -2899.000091* 0.0005 FIRE: 7 16:47:32 -2899.000092* 0.0004 FIRE: 8 16:47:32 -2899.000093* 0.0004 FIRE: 9 16:47:32 -2899.000094* 0.0004 FIRE: 10 16:47:32 -2899.000094* 0.0004 FIRE: 11 16:47:32 -2899.000095* 0.0007 FIRE: 12 16:47:32 -2899.000096* 0.0008 FIRE: 13 16:47:32 -2899.000097* 0.0007 FIRE: 14 16:47:32 -2899.000098* 0.0004 FIRE: 15 16:47:32 -2899.000098* 0.0004 FIRE: 16 16:47:32 -2899.000098* 0.0003 FIRE: 17 16:47:32 -2899.000098* 0.0002 FIRE: 18 16:47:32 -2899.000099* 0.0001 FIRE: 19 16:47:32 -2899.000099* 0.0001 FIRE: 20 16:47:32 -2899.000099* 0.0001 Optimization terminated successfully. Current function value: 0.679901 Iterations: 312 Function evaluations: 622 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.679901422585317 Vacancy Formation Energy (unrelaxed): 0.7272019940683094 Unrelaxed Cell Volume: 14292.126461979824 Relaxed Cell Volume: 14287.555741635771 Relaxation Volume: 4.570720344052461 Relaxed Cell Vector: [24.265317422538978, -3.7143412083541944e-07, 24.26531656834606, -1.3315952763957015e-06, 2.6471744249371247e-07, 24.26531754506157] Unrelaxed Cell Vector: [24.267904847860336, 0.0, 24.267904847860336, 0.0, 0.0, 24.267904847860336] Relaxed Cell: [[ 2.42653174e+01 0.00000000e+00 0.00000000e+00] [-3.71434121e-07 2.42653166e+01 0.00000000e+00] [-1.33159528e-06 2.64717442e-07 2.42653175e+01]] Unrelaxed Cell: [[24.26790485 0. 0. ] [ 0. 24.26790485 0. ] [ 0. 0. 24.26790485]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7272019940703558, 0.7272019940708105, 0.7272019940683094] Formation Energy By Size: [0.6796123275942136, 0.6797894174233079, 0.679901422585317] Relaxation Volume By Size: [4.575331137161811, 4.5753053254884435, 4.570720344052461] [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: [0.72720199 0.72720199] Fitting Results: (array([ 7.27201994e-01, -5.96326295e-11]), 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: [0.67961233 0.67978942] Fitting Results: (array([ 0.67997522, -0.0232249 ]), 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: [4.57533114 4.57530533] Fitting Results: (array([4.57527824e+00, 3.38513749e-03]), 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: [0.72720199 0.72720199] Fitting Results: (array([7.27201994e-01, 7.42055028e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.67978942 0.67990142] Fitting Results: (array([ 0.68005528, -0.0332323 ]), 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: [4.57530533 4.57072034] Fitting Results: (array([4.56442229, 1.36037911]), 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: [0.72720199 0.72720199 0.72720199] Fitting Results: (array([7.27201994e-01, 1.44248854e-10]), array([2.22951151e-24]), 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: [0.67961233 0.67978942 0.67990142] Fitting Results: (array([ 0.68001043, -0.02576976]), array([3.47388233e-10]), 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: [4.57533114 4.57530533 4.57072034] Fitting Results: (array([4.57050368, 0.3484659 ]), array([6.38745671e-06]), 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: [0.72720199 0.72720199 0.72720199] Fitting Results: (array([ 7.27201994e-01, 4.21916371e-09, -1.41466728e-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: [0.67961233 0.67978942 0.67990142] Fitting Results: (array([ 0.68011996, -0.07663501, 0.1765863 ]), 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: [4.57533114 4.57530533 4.57072034] Fitting Results: (array([ 4.55565126, 7.24574284, -23.94492247]), 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: [0.72720199 0.72720199 0.72720199] Fitting Results: (array([ 7.27201994e-01, 2.29501096e-09, -2.73456061e-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: [0.67961233 0.67978942 0.67990142] Fitting Results: (array([ 0.68010112, -0.05261672, 0.34134241]), 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: [4.57533114 4.57530533 4.57072034] Fitting Results: (array([ 4.55820566, 3.98888598, -46.28568329]), 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: [0.72720199 0.72720199 0.72720199] Fitting Results: (array([ 7.27201994e-01, 1.66296029e-09, -7.29136652e-08]), 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: [0.67961233 0.67978942 0.67990142] Fitting Results: (array([ 0.68008898, -0.04472712, 0.91014717]), 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: [4.57533114 4.57530533 4.57072034] Fitting Results: (array([ 4.55985137, 2.91906523, -123.41503052]), 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: [[0.7272019940712872, 0.727201994064874], [0.7272019940684666], [0.7272019940596921], [0.7272019940612015], [0.7272019940621731]] Formation Energy Fits By Size: [[0.6799752165882588, 0.6800552758298353], [0.6800104275245563], [0.6801199594554793], [0.6801011215743179], [0.6800889849841828]] Relaxation Volume Fits By Size: [[4.575278244388516, 4.564422292629409], [4.5705036772266086], [4.555651258757811], [4.558205656290291], [4.55985136557294]] [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" 0.727201994064874 "source-unit" "eV" "source-std-uncert-value" 2.3862728994573098e-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" 4.044650807976723 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650807976723 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650807976723 "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" 3.3600000002925636 "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" 4.044650807976723 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.044650807976723 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.044650807976723 "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" 0.6800552758298353 "source-unit" "eV" "source-std-uncert-value" 6.894491468939207e-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" 4.044650807976723 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650807976723 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650807976723 "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" 3.3600000002925636 "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" 4.044650807976723 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.044650807976723 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.044650807976723 "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" 4.564422292629409 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008796557880212066 } "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" 4.044650807976723 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650807976723 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650807976723 "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" ] } } ]