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: Au fcc EAM_Dynamo_AdamsFoilesWolfer_1989_Au__MO_087738844640_000 [4.079999908804892] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.31999964 0. 0. ] [ 0. 16.31999964 0. ] [ 0. 0. 16.31999964]] Unrelaxed Cell Vector: [16.319999635219567, 0.0, 16.319999635219567, 0.0, 0.0, 16.319999635219567] Unrelaxed Cell Energy: -1006.0799998700867 Energy of Unrelaxed Cell With Vacancy: -1006.0799998700867 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:09 -1001.053858* 0.1091 FIRE: 1 13:32:09 -1001.056688* 0.1061 FIRE: 2 13:32:09 -1001.061952* 0.1000 FIRE: 3 13:32:09 -1001.068923* 0.0910 FIRE: 4 13:32:09 -1001.076673* 0.0791 FIRE: 5 13:32:09 -1001.084229* 0.0645 FIRE: 6 13:32:09 -1001.090736* 0.0475 FIRE: 7 13:32:09 -1001.095599* 0.0287 FIRE: 8 13:32:09 -1001.098777* 0.0255 FIRE: 9 13:32:09 -1001.099838* 0.0298 FIRE: 10 13:32:09 -1001.099919* 0.0292 FIRE: 11 13:32:09 -1001.100076* 0.0280 FIRE: 12 13:32:09 -1001.100297* 0.0262 FIRE: 13 13:32:09 -1001.100566* 0.0239 FIRE: 14 13:32:09 -1001.100864* 0.0212 FIRE: 15 13:32:09 -1001.101170* 0.0180 FIRE: 16 13:32:09 -1001.101464* 0.0145 FIRE: 17 13:32:09 -1001.101752* 0.0105 FIRE: 18 13:32:09 -1001.102003* 0.0059 FIRE: 19 13:32:09 -1001.102182* 0.0037 FIRE: 20 13:32:09 -1001.102261* 0.0045 FIRE: 21 13:32:09 -1001.102244* 0.0073 FIRE: 22 13:32:09 -1001.102248* 0.0072 FIRE: 23 13:32:09 -1001.102257* 0.0070 FIRE: 24 13:32:09 -1001.102269* 0.0066 FIRE: 25 13:32:09 -1001.102284* 0.0061 FIRE: 26 13:32:09 -1001.102302* 0.0055 FIRE: 27 13:32:09 -1001.102321* 0.0049 FIRE: 28 13:32:09 -1001.102340* 0.0044 FIRE: 29 13:32:09 -1001.102360* 0.0040 FIRE: 30 13:32:09 -1001.102380* 0.0035 FIRE: 31 13:32:09 -1001.102398* 0.0029 FIRE: 32 13:32:09 -1001.102411* 0.0022 FIRE: 33 13:32:09 -1001.102418* 0.0017 FIRE: 34 13:32:09 -1001.102419* 0.0029 FIRE: 35 13:32:09 -1001.102420* 0.0028 FIRE: 36 13:32:09 -1001.102420* 0.0028 FIRE: 37 13:32:09 -1001.102421* 0.0027 FIRE: 38 13:32:09 -1001.102422* 0.0026 FIRE: 39 13:32:09 -1001.102424* 0.0024 FIRE: 40 13:32:09 -1001.102425* 0.0022 FIRE: 41 13:32:09 -1001.102427* 0.0021 FIRE: 42 13:32:09 -1001.102429* 0.0018 FIRE: 43 13:32:09 -1001.102431* 0.0015 FIRE: 44 13:32:09 -1001.102432* 0.0012 FIRE: 45 13:32:09 -1001.102434* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.042034 Iterations: 199 Function evaluations: 428 Current VFE: 1.0420338034950873 Energy of Supercell: -1006.0799998700867 Unrelaxed Cell Volume: 4346.707676530517 Current Relaxed Cell Volume: 4339.890494905304 Current Relaxation Volume: 6.8171816252133794 Current Cell: [[1.63114639e+01 0.00000000e+00 0.00000000e+00] [9.23854062e-05 1.63114637e+01 0.00000000e+00] [2.14113107e-06 2.34723057e-05 1.63114624e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:12 -1001.107966* 0.0043 FIRE: 1 13:32:12 -1001.107968* 0.0041 FIRE: 2 13:32:12 -1001.107973* 0.0037 FIRE: 3 13:32:12 -1001.107978* 0.0031 FIRE: 4 13:32:12 -1001.107984* 0.0025 FIRE: 5 13:32:12 -1001.107990* 0.0017 FIRE: 6 13:32:12 -1001.107994* 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.042005 Iterations: 202 Function evaluations: 420 Current VFE: 1.0420054572651907 Energy of Supercell: -1006.0799998700867 Unrelaxed Cell Volume: 4346.707676530517 Current Relaxed Cell Volume: 4339.867982834497 Current Relaxation Volume: 6.839693696020731 Current Cell: [[1.63114342e+01 0.00000000e+00 0.00000000e+00] [1.23304991e-06 1.63114373e+01 0.00000000e+00] [3.40969880e-06 2.69229622e-05 1.63114338e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:15 -1001.107994* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.042005 Iterations: 154 Function evaluations: 346 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:18 -1001.107994* 0.0009 FIRE: 1 13:32:18 -1001.107995* 0.0009 FIRE: 2 13:32:18 -1001.107996* 0.0009 FIRE: 3 13:32:18 -1001.107997* 0.0008 FIRE: 4 13:32:18 -1001.107998* 0.0007 FIRE: 5 13:32:18 -1001.107999* 0.0006 FIRE: 6 13:32:18 -1001.108000* 0.0005 FIRE: 7 13:32:18 -1001.108001* 0.0004 FIRE: 8 13:32:18 -1001.108003* 0.0003 FIRE: 9 13:32:18 -1001.108003* 0.0002 FIRE: 10 13:32:18 -1001.108004* 0.0001 FIRE: 11 13:32:18 -1001.108003* 0.0003 FIRE: 12 13:32:18 -1001.108003* 0.0003 FIRE: 13 13:32:18 -1001.108003* 0.0003 FIRE: 14 13:32:18 -1001.108003* 0.0003 FIRE: 15 13:32:18 -1001.108004* 0.0002 FIRE: 16 13:32:18 -1001.108004* 0.0002 FIRE: 17 13:32:18 -1001.108004* 0.0002 FIRE: 18 13:32:18 -1001.108004* 0.0002 FIRE: 19 13:32:18 -1001.108004* 0.0001 FIRE: 20 13:32:18 -1001.108004* 0.0001 Optimization terminated successfully. Current function value: 1.041996 Iterations: 210 Function evaluations: 479 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.0419961441560872 Vacancy Formation Energy (unrelaxed): 1.0961418639559497 Unrelaxed Cell Volume: 4346.707676530517 Relaxed Cell Volume: 4339.867982834497 Relaxation Volume: 6.839693696020731 Relaxed Cell Vector: [16.31141983071346, 1.2728271126478805e-06, 16.311419570380654, 3.4409814645053338e-06, 2.6424819812834934e-05, 16.31142077532434] Unrelaxed Cell Vector: [16.319999635219567, 0.0, 16.319999635219567, 0.0, 0.0, 16.319999635219567] Relaxed Cell: [[1.63114198e+01 0.00000000e+00 0.00000000e+00] [1.27282711e-06 1.63114196e+01 0.00000000e+00] [3.44098146e-06 2.64248198e-05 1.63114208e+01]] Unrelaxed Cell: [[16.31999964 0. 0. ] [ 0. 16.31999964 0. ] [ 0. 0. 16.31999964]] Supercell Size: 5 Unrelaxed Cell: [[20.39999954 0. 0. ] [ 0. 20.39999954 0. ] [ 0. 0. 20.39999954]] Unrelaxed Cell Vector: [20.39999954402446, 0.0, 20.39999954402446, 0.0, 0.0, 20.39999954402446] Unrelaxed Cell Energy: -1964.9999997463403 Energy of Unrelaxed Cell With Vacancy: -1964.9999997463403 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:29 -1959.973858* 0.1091 FIRE: 1 13:32:29 -1959.976688* 0.1061 FIRE: 2 13:32:29 -1959.981952* 0.1000 FIRE: 3 13:32:29 -1959.988926* 0.0910 FIRE: 4 13:32:29 -1959.996682* 0.0791 FIRE: 5 13:32:29 -1960.004256* 0.0645 FIRE: 6 13:32:29 -1960.010803* 0.0476 FIRE: 7 13:32:29 -1960.015750* 0.0288 FIRE: 8 13:32:29 -1960.019107* 0.0252 FIRE: 9 13:32:29 -1960.020517* 0.0295 FIRE: 10 13:32:29 -1960.020613* 0.0289 FIRE: 11 13:32:29 -1960.020798* 0.0277 FIRE: 12 13:32:29 -1960.021062* 0.0259 FIRE: 13 13:32:29 -1960.021385* 0.0236 FIRE: 14 13:32:29 -1960.021749* 0.0208 FIRE: 15 13:32:29 -1960.022132* 0.0176 FIRE: 16 13:32:29 -1960.022512* 0.0141 FIRE: 17 13:32:29 -1960.022905* 0.0101 FIRE: 18 13:32:29 -1960.023282* 0.0059 FIRE: 19 13:32:29 -1960.023611* 0.0046 FIRE: 20 13:32:29 -1960.023866* 0.0054 FIRE: 21 13:32:29 -1960.024043* 0.0077 FIRE: 22 13:32:29 -1960.024159* 0.0101 FIRE: 23 13:32:29 -1960.024243* 0.0106 FIRE: 24 13:32:29 -1960.024314* 0.0112 FIRE: 25 13:32:29 -1960.024364* 0.0100 FIRE: 26 13:32:29 -1960.024378* 0.0097 FIRE: 27 13:32:29 -1960.024404* 0.0092 FIRE: 28 13:32:29 -1960.024440* 0.0085 FIRE: 29 13:32:29 -1960.024482* 0.0076 FIRE: 30 13:32:29 -1960.024528* 0.0065 FIRE: 31 13:32:29 -1960.024572* 0.0052 FIRE: 32 13:32:29 -1960.024612* 0.0038 FIRE: 33 13:32:29 -1960.024647* 0.0022 FIRE: 34 13:32:29 -1960.024671* 0.0009 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.042475 Iterations: 322 Function evaluations: 609 Current VFE: 1.0424751684447529 Energy of Supercell: -1964.9999997463403 Unrelaxed Cell Volume: 8489.663430723673 Current Relaxed Cell Volume: 8482.83120035978 Current Relaxation Volume: 6.8322303638924495 Current Cell: [[2.03945269e+01 0.00000000e+00 0.00000000e+00] [4.59924206e-06 2.03945237e+01 0.00000000e+00] [5.76101997e-05 7.34699037e-05 2.03945263e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:37 -1960.027525* 0.0025 FIRE: 1 13:32:37 -1960.027526* 0.0024 FIRE: 2 13:32:37 -1960.027530* 0.0021 FIRE: 3 13:32:37 -1960.027534* 0.0018 FIRE: 4 13:32:37 -1960.027539* 0.0014 FIRE: 5 13:32:37 -1960.027543* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.042456 Iterations: 221 Function evaluations: 431 Current VFE: 1.042456434798396 Energy of Supercell: -1964.9999997463403 Unrelaxed Cell Volume: 8489.663430723673 Current Relaxed Cell Volume: 8482.821651490682 Current Relaxation Volume: 6.84177923299103 Current Cell: [[ 2.03945188e+01 0.00000000e+00 0.00000000e+00] [ 1.01977016e-05 2.03945167e+01 0.00000000e+00] [ 3.91886575e-07 -9.31877788e-09 2.03945184e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:46 -1960.027543* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.042456 Iterations: 120 Function evaluations: 291 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:58 -1960.027543* 0.0009 FIRE: 1 13:32:58 -1960.027544* 0.0009 FIRE: 2 13:32:58 -1960.027545* 0.0008 FIRE: 3 13:32:58 -1960.027546* 0.0007 FIRE: 4 13:32:58 -1960.027548* 0.0005 FIRE: 5 13:32:58 -1960.027549* 0.0004 FIRE: 6 13:32:58 -1960.027551* 0.0003 FIRE: 7 13:32:59 -1960.027552* 0.0002 FIRE: 8 13:32:59 -1960.027554* 0.0002 FIRE: 9 13:32:59 -1960.027554* 0.0003 FIRE: 10 13:32:59 -1960.027555* 0.0004 FIRE: 11 13:32:59 -1960.027555* 0.0004 FIRE: 12 13:32:59 -1960.027555* 0.0004 FIRE: 13 13:32:59 -1960.027555* 0.0004 FIRE: 14 13:32:59 -1960.027555* 0.0003 FIRE: 15 13:32:59 -1960.027555* 0.0003 FIRE: 16 13:32:59 -1960.027555* 0.0003 FIRE: 17 13:32:59 -1960.027555* 0.0002 FIRE: 18 13:32:59 -1960.027555* 0.0002 FIRE: 19 13:32:59 -1960.027555* 0.0001 FIRE: 20 13:32:59 -1960.027555* 0.0001 Optimization terminated successfully. Current function value: 1.042445 Iterations: 173 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.042444574711908 Vacancy Formation Energy (unrelaxed): 1.0961418639717522 Unrelaxed Cell Volume: 8489.663430723673 Relaxed Cell Volume: 8482.821651490682 Relaxation Volume: 6.84177923299103 Relaxed Cell Vector: [20.394513449334852, 1.0125541007271499e-05, 20.394513541692387, 3.999053381459457e-07, -9.536613602324218e-09, 20.39451323239288] Unrelaxed Cell Vector: [20.39999954402446, 0.0, 20.39999954402446, 0.0, 0.0, 20.39999954402446] Relaxed Cell: [[ 2.03945134e+01 0.00000000e+00 0.00000000e+00] [ 1.01255410e-05 2.03945135e+01 0.00000000e+00] [ 3.99905338e-07 -9.53661360e-09 2.03945132e+01]] Unrelaxed Cell: [[20.39999954 0. 0. ] [ 0. 20.39999954 0. ] [ 0. 0. 20.39999954]] Supercell Size: 6 Unrelaxed Cell: [[24.47999945 0. 0. ] [ 0. 24.47999945 0. ] [ 0. 0. 24.47999945]] Unrelaxed Cell Vector: [24.47999945282935, 0.0, 24.47999945282935, 0.0, 0.0, 24.47999945282935] Unrelaxed Cell Energy: -3395.5199995624475 Energy of Unrelaxed Cell With Vacancy: -3395.5199995624475 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:17 -3390.493858* 0.1091 FIRE: 1 13:33:17 -3390.496688* 0.1061 FIRE: 2 13:33:17 -3390.501952* 0.1000 FIRE: 3 13:33:17 -3390.508925* 0.0910 FIRE: 4 13:33:17 -3390.516682* 0.0791 FIRE: 5 13:33:17 -3390.524256* 0.0645 FIRE: 6 13:33:17 -3390.530806* 0.0476 FIRE: 7 13:33:17 -3390.535757* 0.0288 FIRE: 8 13:33:17 -3390.539130* 0.0252 FIRE: 9 13:33:17 -3390.540583* 0.0295 FIRE: 10 13:33:17 -3390.540682* 0.0289 FIRE: 11 13:33:17 -3390.540874* 0.0277 FIRE: 12 13:33:17 -3390.541147* 0.0259 FIRE: 13 13:33:17 -3390.541484* 0.0236 FIRE: 14 13:33:17 -3390.541865* 0.0208 FIRE: 15 13:33:17 -3390.542269* 0.0176 FIRE: 16 13:33:17 -3390.542673* 0.0141 FIRE: 17 13:33:17 -3390.543098* 0.0100 FIRE: 18 13:33:17 -3390.543517* 0.0061 FIRE: 19 13:33:17 -3390.543902* 0.0048 FIRE: 20 13:33:17 -3390.544228* 0.0056 FIRE: 21 13:33:17 -3390.544494* 0.0078 FIRE: 22 13:33:17 -3390.544716* 0.0103 FIRE: 23 13:33:17 -3390.544924* 0.0110 FIRE: 24 13:33:17 -3390.545134* 0.0114 FIRE: 25 13:33:17 -3390.545330* 0.0102 FIRE: 26 13:33:17 -3390.545464* 0.0069 FIRE: 27 13:33:18 -3390.545471* 0.0030 FIRE: 28 13:33:18 -3390.545482* 0.0028 FIRE: 29 13:33:18 -3390.545502* 0.0024 FIRE: 30 13:33:18 -3390.545530* 0.0020 FIRE: 31 13:33:18 -3390.545560* 0.0018 FIRE: 32 13:33:18 -3390.545590* 0.0017 FIRE: 33 13:33:18 -3390.545618* 0.0016 FIRE: 34 13:33:18 -3390.545640* 0.0015 FIRE: 35 13:33:18 -3390.545659* 0.0017 FIRE: 36 13:33:18 -3390.545675* 0.0020 FIRE: 37 13:33:18 -3390.545688* 0.0020 FIRE: 38 13:33:18 -3390.545699* 0.0015 FIRE: 39 13:33:18 -3390.545706* 0.0011 FIRE: 40 13:33:18 -3390.545708* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.042633 Iterations: 257 Function evaluations: 507 Current VFE: 1.0426332986958187 Energy of Supercell: -3395.5199995624475 Unrelaxed Cell Volume: 14670.138408290491 Current Relaxed Cell Volume: 14663.297290643954 Current Relaxation Volume: 6.841117646537896 Current Cell: [[ 2.44761942e+01 0.00000000e+00 0.00000000e+00] [-6.62823137e-06 2.44761924e+01 0.00000000e+00] [ 4.65186073e-05 9.02756248e-05 2.44761943e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:44 -3390.547366* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.042633 Iterations: 204 Function evaluations: 418 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:02 -3390.547366* 0.0010 FIRE: 1 13:34:02 -3390.547368* 0.0009 FIRE: 2 13:34:02 -3390.547370* 0.0008 FIRE: 3 13:34:02 -3390.547373* 0.0006 FIRE: 4 13:34:02 -3390.547376* 0.0005 FIRE: 5 13:34:02 -3390.547379* 0.0004 FIRE: 6 13:34:02 -3390.547382* 0.0003 FIRE: 7 13:34:02 -3390.547383* 0.0004 FIRE: 8 13:34:02 -3390.547384* 0.0004 FIRE: 9 13:34:02 -3390.547384* 0.0004 FIRE: 10 13:34:02 -3390.547384* 0.0004 FIRE: 11 13:34:02 -3390.547384* 0.0004 FIRE: 12 13:34:02 -3390.547384* 0.0004 FIRE: 13 13:34:02 -3390.547384* 0.0003 FIRE: 14 13:34:02 -3390.547384* 0.0003 FIRE: 15 13:34:02 -3390.547385* 0.0002 FIRE: 16 13:34:02 -3390.547385* 0.0002 FIRE: 17 13:34:02 -3390.547385* 0.0001 FIRE: 18 13:34:02 -3390.547385* 0.0001 FIRE: 19 13:34:02 -3390.547385* 0.0001 FIRE: 20 13:34:02 -3390.547385* 0.0002 Optimization terminated successfully. Current function value: 1.042615 Iterations: 245 Function evaluations: 539 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.042614547802259 Vacancy Formation Energy (unrelaxed): 1.0961418639731164 Unrelaxed Cell Volume: 14670.138408290491 Relaxed Cell Volume: 14663.297290643954 Relaxation Volume: 6.841117646537896 Relaxed Cell Vector: [24.476195600640825, -1.780659791938694e-05, 24.47619128027872, 1.7472229394995939e-06, 7.425367547387576e-07, 24.476189448392482] Unrelaxed Cell Vector: [24.47999945282935, 0.0, 24.47999945282935, 0.0, 0.0, 24.47999945282935] Relaxed Cell: [[ 2.44761956e+01 0.00000000e+00 0.00000000e+00] [-1.78065979e-05 2.44761913e+01 0.00000000e+00] [ 1.74722294e-06 7.42536755e-07 2.44761894e+01]] Unrelaxed Cell: [[24.47999945 0. 0. ] [ 0. 24.47999945 0. ] [ 0. 0. 24.47999945]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0961418639559497, 1.0961418639717522, 1.0961418639731164] Formation Energy By Size: [1.0419961441560872, 1.042444574711908, 1.042614547802259] Relaxation Volume By Size: [6.839693696020731, 6.84177923299103, 6.841117646537896] [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: [1.09614186 1.09614186] Fitting Results: (array([ 1.09614186e+00, -2.07248086e-09]), 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: [1.04199614 1.04244457] Fitting Results: (array([ 1.04291506, -0.05881056]), 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: [6.8396937 6.84177923] Fitting Results: (array([ 6.84396734, -0.27351305]), 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: [1.09614186 1.09614186] Fitting Results: (array([ 1.09614186e+00, -4.04825048e-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: [1.04244457 1.04261455] Fitting Results: (array([ 1.04284803, -0.05043158]), 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: [6.84177923 6.84111765] Fitting Results: (array([6.84020887, 0.19629488]), 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: [1.09614186 1.09614186 1.09614186] Fitting Results: (array([ 1.09614186e+00, -1.64834935e-09]), array([9.64683553e-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: [1.04199614 1.04244457 1.04261455] Fitting Results: (array([ 1.04288558, -0.05667981]), array([2.43531597e-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: [6.8396937 6.84177923 6.84111765] Fitting Results: (array([ 6.84231432, -0.15404186]), array([7.65619198e-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: [1.09614186 1.09614186 1.09614186] Fitting Results: (array([ 1.09614186e+00, 6.82794668e-09, -2.94267221e-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: [1.04199614 1.04244457 1.04261455] Fitting Results: (array([ 1.04279387, -0.0140914 , -0.14785197]), 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: [6.8396937 6.84177923 6.84111765] Fitting Results: (array([ 6.83717223, 2.23387986, -8.29002533]), 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: [1.09614186 1.09614186 1.09614186] Fitting Results: (array([ 1.09614186e+00, 2.82548556e-09, -5.68820358e-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: [1.04199614 1.04244457 1.04261455] Fitting Results: (array([ 1.04280964, -0.03420142, -0.28579877]), 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: [6.8396937 6.84177923 6.84111765] Fitting Results: (array([ 6.8380566 , 1.10631614, -16.02467026]), 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: [1.09614186 1.09614186 1.09614186] Fitting Results: (array([ 1.09614186e+00, 1.51074678e-09, -1.51668890e-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: [1.04199614 1.04244457 1.04261455] Fitting Results: (array([ 1.0428198 , -0.04080721, -0.76204695]), 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: [6.8396937 6.84177923 6.84111765] Fitting Results: (array([ 6.83862636, 0.7359311 , -42.72779462]), 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: [[1.0961418639883314, 1.0961418639749905], [1.0961418639824638], [1.096141863964212], [1.096141863967351], [1.096141863969373]] Formation Energy Fits By Size: [[1.04291505922949, 1.0428480273219725], [1.0428855778582073], [1.0427938690920568], [1.0428096416510146], [1.0428198033609113]] Relaxation Volume Fits By Size: [[6.843967337353305, 6.840208873937438], [6.842314323743552], [6.8371722346213035], [6.838056598322291], [6.838626363025488]] [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" 1.0961418639749905 "source-unit" "eV" "source-std-uncert-value" 1.87508935596301e-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" 4.079999908804892 "source-unit" "angstrom" } "host-b" { "source-value" 4.079999908804892 "source-unit" "angstrom" } "host-c" { "source-value" 4.079999908804892 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.929999999492395 "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" 4.079999908804892 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.079999908804892 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.079999908804892 "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" [ "Au" ] } } { "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" 1.0428480273219725 "source-unit" "eV" "source-std-uncert-value" 5.73123885113581e-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" 4.079999908804892 "source-unit" "angstrom" } "host-b" { "source-value" 4.079999908804892 "source-unit" "angstrom" } "host-c" { "source-value" 4.079999908804892 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.929999999492395 "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" 4.079999908804892 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.079999908804892 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.079999908804892 "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" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.840208873937438 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004064405078655626 } "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" 4.079999908804892 "source-unit" "angstrom" } "host-b" { "source-value" 4.079999908804892 "source-unit" "angstrom" } "host-c" { "source-value" 4.079999908804892 "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" [ "Au" ] } } ]