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_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 [4.128871455788613] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.51548582 0. 0. ] [ 0. 16.51548582 0. ] [ 0. 0. 16.51548582]] Unrelaxed Cell Vector: [16.515485823154453, 0.0, 16.515485823154453, 0.0, 0.0, 16.515485823154453] Unrelaxed Cell Energy: -950.8207046711555 Energy of Unrelaxed Cell With Vacancy: -950.8207046711555 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:24 -946.252736* 0.2599 FIRE: 1 16:41:24 -946.261230* 0.2473 FIRE: 2 16:41:24 -946.276486* 0.2227 FIRE: 3 16:41:24 -946.295434* 0.1875 FIRE: 4 16:41:24 -946.314382* 0.1435 FIRE: 5 16:41:24 -946.329857* 0.0932 FIRE: 6 16:41:24 -946.339463* 0.0398 FIRE: 7 16:41:24 -946.342721* 0.0399 FIRE: 8 16:41:24 -946.342865* 0.0394 FIRE: 9 16:41:24 -946.343148* 0.0386 FIRE: 10 16:41:24 -946.343557* 0.0374 FIRE: 11 16:41:24 -946.344073* 0.0358 FIRE: 12 16:41:24 -946.344675* 0.0339 FIRE: 13 16:41:24 -946.345339* 0.0317 FIRE: 14 16:41:24 -946.346037* 0.0291 FIRE: 15 16:41:24 -946.346819* 0.0260 FIRE: 16 16:41:24 -946.347658* 0.0224 FIRE: 17 16:41:24 -946.348514* 0.0181 FIRE: 18 16:41:24 -946.349337* 0.0133 FIRE: 19 16:41:24 -946.350084* 0.0142 FIRE: 20 16:41:24 -946.350733* 0.0165 FIRE: 21 16:41:24 -946.351293* 0.0172 FIRE: 22 16:41:24 -946.351787* 0.0157 FIRE: 23 16:41:24 -946.352203* 0.0115 FIRE: 24 16:41:24 -946.352458* 0.0077 FIRE: 25 16:41:24 -946.352415* 0.0065 FIRE: 26 16:41:24 -946.352428* 0.0065 FIRE: 27 16:41:24 -946.352455* 0.0063 FIRE: 28 16:41:24 -946.352492* 0.0061 FIRE: 29 16:41:24 -946.352538* 0.0058 FIRE: 30 16:41:24 -946.352590* 0.0054 FIRE: 31 16:41:24 -946.352644* 0.0050 FIRE: 32 16:41:24 -946.352698* 0.0045 FIRE: 33 16:41:24 -946.352753* 0.0038 FIRE: 34 16:41:24 -946.352805* 0.0030 FIRE: 35 16:41:24 -946.352848* 0.0022 FIRE: 36 16:41:24 -946.352876* 0.0015 FIRE: 37 16:41:24 -946.352883* 0.0011 FIRE: 38 16:41:24 -946.352884* 0.0011 FIRE: 39 16:41:24 -946.352884* 0.0011 FIRE: 40 16:41:24 -946.352885* 0.0010 FIRE: 41 16:41:24 -946.352886* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.742248 Iterations: 190 Function evaluations: 413 Current VFE: 0.7422476506746989 Energy of Supercell: -950.8207046711555 Unrelaxed Cell Volume: 4504.784920405645 Current Relaxed Cell Volume: 4491.987247964238 Current Relaxation Volume: 12.797672441406576 Current Cell: [[ 1.64998313e+01 0.00000000e+00 0.00000000e+00] [ 4.53136668e-05 1.64998323e+01 0.00000000e+00] [-3.55772042e-05 1.03693067e-04 1.64998303e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:27 -946.364314* 0.0010 FIRE: 1 16:41:27 -946.364315* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.742247 Iterations: 346 Function evaluations: 620 Current VFE: 0.7422466611751588 Energy of Supercell: -950.8207046711555 Unrelaxed Cell Volume: 4504.784920405645 Current Relaxed Cell Volume: 4491.987160176765 Current Relaxation Volume: 12.79776022887927 Current Cell: [[ 1.64998315e+01 0.00000000e+00 0.00000000e+00] [-1.14339984e-06 1.64998317e+01 0.00000000e+00] [-9.73268646e-07 5.20477210e-07 1.64998305e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:30 -946.364315* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.742247 Iterations: 117 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:32 -946.364315* 0.0010 FIRE: 1 16:41:32 -946.364316* 0.0009 FIRE: 2 16:41:32 -946.364317* 0.0008 FIRE: 3 16:41:32 -946.364319* 0.0007 FIRE: 4 16:41:32 -946.364321* 0.0005 FIRE: 5 16:41:32 -946.364323* 0.0004 FIRE: 6 16:41:32 -946.364325* 0.0003 FIRE: 7 16:41:32 -946.364326* 0.0004 FIRE: 8 16:41:32 -946.364326* 0.0004 FIRE: 9 16:41:32 -946.364326* 0.0004 FIRE: 10 16:41:32 -946.364327* 0.0004 FIRE: 11 16:41:32 -946.364327* 0.0004 FIRE: 12 16:41:32 -946.364327* 0.0003 FIRE: 13 16:41:32 -946.364327* 0.0003 FIRE: 14 16:41:32 -946.364327* 0.0003 FIRE: 15 16:41:32 -946.364327* 0.0002 FIRE: 16 16:41:32 -946.364327* 0.0002 FIRE: 17 16:41:32 -946.364327* 0.0002 FIRE: 18 16:41:32 -946.364328* 0.0001 FIRE: 19 16:41:32 -946.364328* 0.0001 FIRE: 20 16:41:32 -946.364328* 0.0002 Optimization terminated successfully. Current function value: 0.742234 Iterations: 193 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.7422336196215156 Vacancy Formation Energy (unrelaxed): 0.8538255130392827 Unrelaxed Cell Volume: 4504.784920405645 Relaxed Cell Volume: 4491.987160176765 Relaxation Volume: 12.79776022887927 Relaxed Cell Vector: [16.49982750584718, -1.1560181517155858e-06, 16.49982696903072, -9.972880241694465e-07, 5.155807537918978e-07, 16.49982739275836] Unrelaxed Cell Vector: [16.515485823154453, 0.0, 16.515485823154453, 0.0, 0.0, 16.515485823154453] Relaxed Cell: [[ 1.64998275e+01 0.00000000e+00 0.00000000e+00] [-1.15601815e-06 1.64998270e+01 0.00000000e+00] [-9.97288024e-07 5.15580754e-07 1.64998274e+01]] Unrelaxed Cell: [[16.51548582 0. 0. ] [ 0. 16.51548582 0. ] [ 0. 0. 16.51548582]] Supercell Size: 5 Unrelaxed Cell: [[20.64435728 0. 0. ] [ 0. 20.64435728 0. ] [ 0. 0. 20.64435728]] Unrelaxed Cell Vector: [20.644357278943065, 0.0, 20.644357278943065, 0.0, 0.0, 20.644357278943065] Unrelaxed Cell Energy: -1857.0716888107154 Energy of Unrelaxed Cell With Vacancy: -1857.0716888107154 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:35 -1852.503720* 0.2599 FIRE: 1 16:41:35 -1852.512256* 0.2473 FIRE: 2 16:41:35 -1852.527590* 0.2227 FIRE: 3 16:41:35 -1852.546652* 0.1875 FIRE: 4 16:41:35 -1852.565748* 0.1436 FIRE: 5 16:41:35 -1852.581418* 0.0934 FIRE: 6 16:41:35 -1852.591293* 0.0403 FIRE: 7 16:41:35 -1852.594930* 0.0412 FIRE: 8 16:41:35 -1852.593856* 0.0580 FIRE: 9 16:41:35 -1852.594182* 0.0568 FIRE: 10 16:41:35 -1852.594813* 0.0545 FIRE: 11 16:41:35 -1852.595708* 0.0511 FIRE: 12 16:41:35 -1852.596808* 0.0466 FIRE: 13 16:41:35 -1852.598042* 0.0412 FIRE: 14 16:41:35 -1852.599333* 0.0349 FIRE: 15 16:41:35 -1852.600601* 0.0279 FIRE: 16 16:41:35 -1852.601888* 0.0215 FIRE: 17 16:41:35 -1852.603075* 0.0164 FIRE: 18 16:41:35 -1852.604021* 0.0107 FIRE: 19 16:41:35 -1852.604618* 0.0121 FIRE: 20 16:41:35 -1852.604873* 0.0221 FIRE: 21 16:41:35 -1852.604946* 0.0298 FIRE: 22 16:41:35 -1852.604990* 0.0294 FIRE: 23 16:41:35 -1852.605077* 0.0286 FIRE: 24 16:41:35 -1852.605201* 0.0274 FIRE: 25 16:41:35 -1852.605356* 0.0259 FIRE: 26 16:41:35 -1852.605535* 0.0240 FIRE: 27 16:41:35 -1852.605729* 0.0219 FIRE: 28 16:41:35 -1852.605929* 0.0194 FIRE: 29 16:41:35 -1852.606146* 0.0165 FIRE: 30 16:41:35 -1852.606368* 0.0130 FIRE: 31 16:41:35 -1852.606578* 0.0089 FIRE: 32 16:41:35 -1852.606759* 0.0044 FIRE: 33 16:41:35 -1852.606899* 0.0052 FIRE: 34 16:41:35 -1852.607001* 0.0066 FIRE: 35 16:41:35 -1852.607090* 0.0083 FIRE: 36 16:41:35 -1852.607197* 0.0107 FIRE: 37 16:41:35 -1852.607349* 0.0114 FIRE: 38 16:41:35 -1852.607542* 0.0102 FIRE: 39 16:41:35 -1852.607725* 0.0069 FIRE: 40 16:41:35 -1852.607810* 0.0016 FIRE: 41 16:41:35 -1852.607811* 0.0016 FIRE: 42 16:41:35 -1852.607815* 0.0016 FIRE: 43 16:41:35 -1852.607819* 0.0015 FIRE: 44 16:41:35 -1852.607824* 0.0014 FIRE: 45 16:41:35 -1852.607829* 0.0013 FIRE: 46 16:41:35 -1852.607834* 0.0011 FIRE: 47 16:41:35 -1852.607837* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.743868 Iterations: 293 Function evaluations: 570 Current VFE: 0.7438676362153274 Energy of Supercell: -1857.0716888107154 Unrelaxed Cell Volume: 8798.408047667283 Current Relaxed Cell Volume: 8785.61187227013 Current Relaxation Volume: 12.796175397152183 Current Cell: [[2.06343441e+01 0.00000000e+00 0.00000000e+00] [3.48107557e-05 2.06343442e+01 0.00000000e+00] [4.01216997e-05 4.49927883e-05 2.06343444e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:40 -1852.613678* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.743868 Iterations: 219 Function evaluations: 433 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:44 -1852.613678* 0.0008 FIRE: 1 16:41:44 -1852.613678* 0.0008 FIRE: 2 16:41:44 -1852.613679* 0.0007 FIRE: 3 16:41:44 -1852.613680* 0.0006 FIRE: 4 16:41:44 -1852.613682* 0.0005 FIRE: 5 16:41:44 -1852.613683* 0.0004 FIRE: 6 16:41:44 -1852.613685* 0.0003 FIRE: 7 16:41:44 -1852.613686* 0.0003 FIRE: 8 16:41:44 -1852.613688* 0.0002 FIRE: 9 16:41:44 -1852.613689* 0.0002 FIRE: 10 16:41:44 -1852.613689* 0.0002 FIRE: 11 16:41:44 -1852.613689* 0.0002 FIRE: 12 16:41:44 -1852.613689* 0.0002 FIRE: 13 16:41:44 -1852.613689* 0.0002 FIRE: 14 16:41:44 -1852.613689* 0.0001 FIRE: 15 16:41:44 -1852.613689* 0.0001 FIRE: 16 16:41:44 -1852.613689* 0.0001 FIRE: 17 16:41:44 -1852.613689* 0.0001 FIRE: 18 16:41:44 -1852.613689* 0.0001 FIRE: 19 16:41:44 -1852.613689* 0.0001 FIRE: 20 16:41:44 -1852.613690* 0.0000 Optimization terminated successfully. Current function value: 0.743856 Iterations: 305 Function evaluations: 623 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.7438559185195572 Vacancy Formation Energy (unrelaxed): 0.8538255130379184 Unrelaxed Cell Volume: 8798.408047667283 Relaxed Cell Volume: 8785.61187227013 Relaxation Volume: 12.796175397152183 Relaxed Cell Vector: [20.634344043884347, 5.750397467259709e-07, 20.634343547350568, 5.459344380242833e-07, -1.3510006895007681e-06, 20.634343429427872] Unrelaxed Cell Vector: [20.644357278943065, 0.0, 20.644357278943065, 0.0, 0.0, 20.644357278943065] Relaxed Cell: [[ 2.06343440e+01 0.00000000e+00 0.00000000e+00] [ 5.75039747e-07 2.06343435e+01 0.00000000e+00] [ 5.45934438e-07 -1.35100069e-06 2.06343434e+01]] Unrelaxed Cell: [[20.64435728 0. 0. ] [ 0. 20.64435728 0. ] [ 0. 0. 20.64435728]] Supercell Size: 6 Unrelaxed Cell: [[24.77322873 0. 0. ] [ 0. 24.77322873 0. ] [ 0. 0. 24.77322873]] Unrelaxed Cell Vector: [24.77322873473168, 0.0, 24.77322873473168, 0.0, 0.0, 24.77322873473168] Unrelaxed Cell Energy: -3209.0198782648 Energy of Unrelaxed Cell With Vacancy: -3209.0198782648 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:50 -3204.451909* 0.2599 FIRE: 1 16:41:50 -3204.460455* 0.2473 FIRE: 2 16:41:50 -3204.475811* 0.2227 FIRE: 3 16:41:50 -3204.494908* 0.1875 FIRE: 4 16:41:50 -3204.514053* 0.1436 FIRE: 5 16:41:50 -3204.529787* 0.0935 FIRE: 6 16:41:50 -3204.539742* 0.0403 FIRE: 7 16:41:50 -3204.543475* 0.0412 FIRE: 8 16:41:50 -3204.542519* 0.0579 FIRE: 9 16:41:50 -3204.542848* 0.0567 FIRE: 10 16:41:50 -3204.543485* 0.0544 FIRE: 11 16:41:50 -3204.544388* 0.0510 FIRE: 12 16:41:50 -3204.545500* 0.0465 FIRE: 13 16:41:50 -3204.546750* 0.0411 FIRE: 14 16:41:50 -3204.548061* 0.0348 FIRE: 15 16:41:50 -3204.549353* 0.0278 FIRE: 16 16:41:50 -3204.550672* 0.0217 FIRE: 17 16:41:50 -3204.551902* 0.0166 FIRE: 18 16:41:50 -3204.552907* 0.0109 FIRE: 19 16:41:50 -3204.553582* 0.0121 FIRE: 20 16:41:50 -3204.553935* 0.0221 FIRE: 21 16:41:50 -3204.554119* 0.0298 FIRE: 22 16:41:50 -3204.554165* 0.0294 FIRE: 23 16:41:50 -3204.554255* 0.0286 FIRE: 24 16:41:50 -3204.554384* 0.0275 FIRE: 25 16:41:50 -3204.554547* 0.0260 FIRE: 26 16:41:50 -3204.554735* 0.0241 FIRE: 27 16:41:50 -3204.554939* 0.0219 FIRE: 28 16:41:50 -3204.555152* 0.0195 FIRE: 29 16:41:50 -3204.555386* 0.0166 FIRE: 30 16:41:50 -3204.555630* 0.0131 FIRE: 31 16:41:50 -3204.555869* 0.0091 FIRE: 32 16:41:50 -3204.556088* 0.0047 FIRE: 33 16:41:50 -3204.556276* 0.0054 FIRE: 34 16:41:50 -3204.556438* 0.0068 FIRE: 35 16:41:50 -3204.556595* 0.0079 FIRE: 36 16:41:50 -3204.556782* 0.0103 FIRE: 37 16:41:50 -3204.557021* 0.0111 FIRE: 38 16:41:50 -3204.557305* 0.0098 FIRE: 39 16:41:50 -3204.557579* 0.0064 FIRE: 40 16:41:50 -3204.557745* 0.0014 FIRE: 41 16:41:50 -3204.557747* 0.0044 FIRE: 42 16:41:50 -3204.557755* 0.0042 FIRE: 43 16:41:50 -3204.557769* 0.0038 FIRE: 44 16:41:50 -3204.557788* 0.0033 FIRE: 45 16:41:50 -3204.557808* 0.0027 FIRE: 46 16:41:50 -3204.557826* 0.0019 FIRE: 47 16:41:50 -3204.557840* 0.0012 FIRE: 48 16:41:50 -3204.557849* 0.0007 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.744512 Iterations: 354 Function evaluations: 648 Current VFE: 0.7445124011396729 Energy of Supercell: -3209.0198782648 Unrelaxed Cell Volume: 15203.649106369048 Current Relaxed Cell Volume: 15190.860235283038 Current Relaxation Volume: 12.788871086009749 Current Cell: [[2.47662799e+01 0.00000000e+00 0.00000000e+00] [3.05420264e-05 2.47662810e+01 0.00000000e+00] [4.18983597e-05 4.99324403e-05 2.47662809e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:00 -3204.561222* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.744512 Iterations: 238 Function evaluations: 476 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:07 -3204.561222* 0.0006 FIRE: 1 16:42:07 -3204.561224* 0.0006 FIRE: 2 16:42:07 -3204.561226* 0.0006 FIRE: 3 16:42:07 -3204.561229* 0.0005 FIRE: 4 16:42:07 -3204.561232* 0.0005 FIRE: 5 16:42:07 -3204.561236* 0.0004 FIRE: 6 16:42:07 -3204.561240* 0.0004 FIRE: 7 16:42:07 -3204.561244* 0.0004 FIRE: 8 16:42:07 -3204.561249* 0.0004 FIRE: 9 16:42:07 -3204.561253* 0.0003 FIRE: 10 16:42:07 -3204.561257* 0.0003 FIRE: 11 16:42:07 -3204.561260* 0.0002 FIRE: 12 16:42:07 -3204.561261* 0.0002 FIRE: 13 16:42:07 -3204.561261* 0.0002 FIRE: 14 16:42:07 -3204.561261* 0.0002 FIRE: 15 16:42:07 -3204.561261* 0.0002 FIRE: 16 16:42:07 -3204.561261* 0.0002 FIRE: 17 16:42:07 -3204.561261* 0.0001 FIRE: 18 16:42:07 -3204.561261* 0.0001 FIRE: 19 16:42:07 -3204.561261* 0.0001 FIRE: 20 16:42:07 -3204.561261* 0.0001 Optimization terminated successfully. Current function value: 0.744474 Iterations: 267 Function evaluations: 555 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.7444735405956635 Vacancy Formation Energy (unrelaxed): 0.8538255130447396 Unrelaxed Cell Volume: 15203.649106369048 Relaxed Cell Volume: 15190.860235283038 Relaxation Volume: 12.788871086009749 Relaxed Cell Vector: [24.766279132334677, 3.4487312894659672e-06, 24.766277757016248, 4.156413684490806e-06, -2.916116784209706e-06, 24.766280349748097] Unrelaxed Cell Vector: [24.77322873473168, 0.0, 24.77322873473168, 0.0, 0.0, 24.77322873473168] Relaxed Cell: [[ 2.47662791e+01 0.00000000e+00 0.00000000e+00] [ 3.44873129e-06 2.47662778e+01 0.00000000e+00] [ 4.15641368e-06 -2.91611678e-06 2.47662803e+01]] Unrelaxed Cell: [[24.77322873 0. 0. ] [ 0. 24.77322873 0. ] [ 0. 0. 24.77322873]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.8538255130392827, 0.8538255130379184, 0.8538255130447396] Formation Energy By Size: [0.7422336196215156, 0.7438559185195572, 0.7444735405956635] Relaxation Volume By Size: [12.79776022887927, 12.796175397152183, 12.788871086009749] [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: [0.85382551 0.85382551] Fitting Results: (array([8.53825513e-01, 1.78877283e-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: [0.74223362 0.74385592] Fitting Results: (array([ 0.745558 , -0.21276051]), 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: [12.79776023 12.7961754 ] Fitting Results: (array([12.79451262, 0.20784678]), 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: [0.85382551 0.85382551] Fitting Results: (array([ 8.53825513e-01, -2.02384573e-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: [0.74385592 0.74447354] Fitting Results: (array([ 0.74532192, -0.18325051]), 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: [12.7961754 12.78887109] Fitting Results: (array([12.77883769, 2.1672132 ]), 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: [0.85382551 0.85382551 0.85382551] Fitting Results: (array([ 8.53825513e-01, -3.81253876e-10]), array([1.68312571e-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: [0.74223362 0.74385592 0.74447354] Fitting Results: (array([ 0.74545417, -0.20525618]), array([3.02072162e-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: [12.79776023 12.7961754 12.78887109] Fitting Results: (array([12.78761862, 0.70610962]), array([1.33169096e-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: [0.85382551 0.85382551 0.85382551] Fitting Results: (array([ 8.53825513e-01, -1.15774876e-08, 3.88693902e-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: [0.74223362 0.74385592 0.74447354] Fitting Results: (array([ 0.74513118, -0.05526386, -0.52072065]), 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: [12.79776023 12.7961754 12.78887109] Fitting Results: (array([ 12.76617318, 10.66510211, -34.5741233 ]), 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: [0.85382551 0.85382551 0.85382551] Fitting Results: (array([ 8.53825513e-01, -6.29068660e-09, 7.51347718e-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: [0.74223362 0.74385592 0.74447354] Fitting Results: (array([ 0.74518673, -0.12608942, -1.00655624]), 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: [12.79776023 12.7961754 12.78887109] Fitting Results: (array([ 12.76986148, 5.96251973, -66.83199426]), 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: [0.85382551 0.85382551 0.85382551] Fitting Results: (array([ 8.53825513e-01, -4.55406457e-09, 2.00337545e-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: [0.74223362 0.74385592 0.74447354] Fitting Results: (array([ 0.74522252, -0.14935438, -2.68385731]), 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: [12.79776023 12.7961754 12.78887109] Fitting Results: (array([ 12.77223772, 4.41780333, -178.19921896]), 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: [[0.8538255130364867, 0.8538255130541096], [0.8538255130442375], [0.8538255130683476], [0.8538255130642012], [0.8538255130615291]] Formation Energy Fits By Size: [[0.7455580026093054, 0.7453219225683371], [0.7454541720068674], [0.7451311824027863], [0.7451867318642706], [0.7452225204458237]] Relaxation Volume Fits By Size: [[12.794512622881134, 12.778837691583334], [12.787618615437074], [12.766173177554641], [12.769861477458454], [12.772237720510565]] [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" 0.8538255130541096 "source-unit" "eV" "source-std-uncert-value" 3.886054400936961e-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" 4.128871455788613 "source-unit" "angstrom" } "host-b" { "source-value" 4.128871455788613 "source-unit" "angstrom" } "host-c" { "source-value" 4.128871455788613 "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" 3.7141433776216917 "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" 4.128871455788613 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.128871455788613 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.128871455788613 "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" 0.7453219225683371 "source-unit" "eV" "source-std-uncert-value" 0.0001946585539734542 } "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" 4.128871455788613 "source-unit" "angstrom" } "host-b" { "source-value" 4.128871455788613 "source-unit" "angstrom" } "host-c" { "source-value" 4.128871455788613 "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" 3.7141433776216917 "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" 4.128871455788613 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.128871455788613 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.128871455788613 "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" 12.778837691583334 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01297420550288846 } "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" 4.128871455788613 "source-unit" "angstrom" } "host-b" { "source-value" 4.128871455788613 "source-unit" "angstrom" } "host-c" { "source-value" 4.128871455788613 "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" ] } } ]