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: Cu fcc MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_002 [3.917371600866318] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.6694864 0. 0. ] [ 0. 15.6694864 0. ] [ 0. 0. 15.6694864]] Unrelaxed Cell Vector: [15.669486403465273, 0.0, 15.669486403465273, 0.0, 0.0, 15.669486403465273] Unrelaxed Cell Energy: -1477.120000079433 Energy of Unrelaxed Cell With Vacancy: -1477.120000079433 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:59 -1469.512067* 0.1155 FIRE: 1 19:10:59 -1469.514684* 0.1068 FIRE: 2 19:10:59 -1469.519243* 0.0903 FIRE: 3 19:10:59 -1469.524608* 0.0677 FIRE: 4 19:10:59 -1469.529544* 0.0477 FIRE: 5 19:10:59 -1469.533092* 0.0273 FIRE: 6 19:10:59 -1469.534865* 0.0225 FIRE: 7 19:10:59 -1469.535135* 0.0266 FIRE: 8 19:10:59 -1469.535204* 0.0259 FIRE: 9 19:10:59 -1469.535336* 0.0245 FIRE: 10 19:10:59 -1469.535519* 0.0225 FIRE: 11 19:10:59 -1469.535739* 0.0199 FIRE: 12 19:10:59 -1469.535976* 0.0168 FIRE: 13 19:10:59 -1469.536212* 0.0132 FIRE: 14 19:10:59 -1469.536429* 0.0094 FIRE: 15 19:10:59 -1469.536627* 0.0070 FIRE: 16 19:10:59 -1469.536782* 0.0063 FIRE: 17 19:10:59 -1469.536871* 0.0053 FIRE: 18 19:10:59 -1469.536889* 0.0089 FIRE: 19 19:10:59 -1469.536893* 0.0088 FIRE: 20 19:10:59 -1469.536899* 0.0086 FIRE: 21 19:10:59 -1469.536908* 0.0082 FIRE: 22 19:10:59 -1469.536919* 0.0078 FIRE: 23 19:10:59 -1469.536932* 0.0073 FIRE: 24 19:10:59 -1469.536947* 0.0066 FIRE: 25 19:10:59 -1469.536961* 0.0059 FIRE: 26 19:10:59 -1469.536977* 0.0051 FIRE: 27 19:10:59 -1469.536994* 0.0040 FIRE: 28 19:10:59 -1469.537009* 0.0029 FIRE: 29 19:10:59 -1469.537023* 0.0019 FIRE: 30 19:10:59 -1469.537033* 0.0017 FIRE: 31 19:10:59 -1469.537039* 0.0024 FIRE: 32 19:10:59 -1469.537043* 0.0028 FIRE: 33 19:10:59 -1469.537046* 0.0029 FIRE: 34 19:10:59 -1469.537050* 0.0027 FIRE: 35 19:10:59 -1469.537053* 0.0024 FIRE: 36 19:10:59 -1469.537055* 0.0016 FIRE: 37 19:10:59 -1469.537056* 0.0016 FIRE: 38 19:10:59 -1469.537057* 0.0015 FIRE: 39 19:10:59 -1469.537058* 0.0014 FIRE: 40 19:10:59 -1469.537059* 0.0013 FIRE: 41 19:10:59 -1469.537061* 0.0012 FIRE: 42 19:10:59 -1469.537062* 0.0010 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.810904 Iterations: 350 Function evaluations: 646 Current VFE: 1.8109035708273495 Energy of Supercell: -1477.120000079433 Unrelaxed Cell Volume: 3847.372936207788 Current Relaxed Cell Volume: 3843.646936106068 Current Relaxation Volume: 3.726000101719819 Current Cell: [[1.56644262e+01 0.00000000e+00 0.00000000e+00] [2.63181101e-05 1.56644263e+01 0.00000000e+00] [2.01193616e-05 5.39212623e-06 1.56644266e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:08 -1469.539097* 0.0015 FIRE: 1 19:11:08 -1469.539097* 0.0014 FIRE: 2 19:11:08 -1469.539098* 0.0011 FIRE: 3 19:11:08 -1469.539099* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.810901 Iterations: 199 Function evaluations: 415 Current VFE: 1.8109006068955296 Energy of Supercell: -1477.120000079433 Unrelaxed Cell Volume: 3847.372936207788 Current Relaxed Cell Volume: 3843.644653827224 Current Relaxation Volume: 3.7282823805639964 Current Cell: [[1.56644231e+01 0.00000000e+00 0.00000000e+00] [1.11637241e-06 1.56644234e+01 0.00000000e+00] [6.58859757e-07 1.02942179e-05 1.56644234e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:10 -1469.539099* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.810901 Iterations: 155 Function evaluations: 340 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:13 -1469.539099* 0.0008 FIRE: 1 19:11:13 -1469.539100* 0.0007 FIRE: 2 19:11:13 -1469.539100* 0.0006 FIRE: 3 19:11:13 -1469.539100* 0.0004 FIRE: 4 19:11:13 -1469.539101* 0.0002 FIRE: 5 19:11:13 -1469.539101* 0.0002 FIRE: 6 19:11:13 -1469.539101* 0.0002 FIRE: 7 19:11:13 -1469.539101* 0.0003 FIRE: 8 19:11:13 -1469.539101* 0.0003 FIRE: 9 19:11:13 -1469.539101* 0.0003 FIRE: 10 19:11:13 -1469.539101* 0.0002 FIRE: 11 19:11:13 -1469.539101* 0.0002 FIRE: 12 19:11:13 -1469.539101* 0.0002 FIRE: 13 19:11:13 -1469.539101* 0.0002 FIRE: 14 19:11:13 -1469.539101* 0.0001 FIRE: 15 19:11:13 -1469.539101* 0.0001 FIRE: 16 19:11:13 -1469.539101* 0.0000 FIRE: 17 19:11:13 -1469.539101* 0.0001 FIRE: 18 19:11:13 -1469.539101* 0.0001 FIRE: 19 19:11:13 -1469.539101* 0.0001 FIRE: 20 19:11:13 -1469.539101* 0.0001 Optimization terminated successfully. Current function value: 1.810899 Iterations: 189 Function evaluations: 450 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.8108987332118431 Vacancy Formation Energy (unrelaxed): 1.8379335357326454 Unrelaxed Cell Volume: 3847.372936207788 Relaxed Cell Volume: 3843.644653827224 Relaxation Volume: 3.7282823805639964 Relaxed Cell Vector: [15.664419989110081, 1.144514955420963e-06, 15.664419555011207, 6.816867403086939e-07, 9.851015762148823e-06, 15.664419737767634] Unrelaxed Cell Vector: [15.669486403465273, 0.0, 15.669486403465273, 0.0, 0.0, 15.669486403465273] Relaxed Cell: [[1.56644200e+01 0.00000000e+00 0.00000000e+00] [1.14451496e-06 1.56644196e+01 0.00000000e+00] [6.81686740e-07 9.85101576e-06 1.56644197e+01]] Unrelaxed Cell: [[15.6694864 0. 0. ] [ 0. 15.6694864 0. ] [ 0. 0. 15.6694864]] Supercell Size: 5 Unrelaxed Cell: [[19.586858 0. 0. ] [ 0. 19.586858 0. ] [ 0. 0. 19.586858]] Unrelaxed Cell Vector: [19.586858004331592, 0.0, 19.586858004331592, 0.0, 0.0, 19.586858004331592] Unrelaxed Cell Energy: -2885.0000001551084 Energy of Unrelaxed Cell With Vacancy: -2885.0000001551084 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:18 -2877.392067* 0.1155 FIRE: 1 19:11:18 -2877.394685* 0.1068 FIRE: 2 19:11:18 -2877.399244* 0.0903 FIRE: 3 19:11:18 -2877.404609* 0.0677 FIRE: 4 19:11:18 -2877.409549* 0.0477 FIRE: 5 19:11:18 -2877.413113* 0.0273 FIRE: 6 19:11:18 -2877.414929* 0.0235 FIRE: 7 19:11:18 -2877.415292* 0.0263 FIRE: 8 19:11:18 -2877.415367* 0.0256 FIRE: 9 19:11:18 -2877.415511* 0.0242 FIRE: 10 19:11:18 -2877.415711* 0.0221 FIRE: 11 19:11:18 -2877.415953* 0.0195 FIRE: 12 19:11:18 -2877.416218* 0.0163 FIRE: 13 19:11:18 -2877.416485* 0.0127 FIRE: 14 19:11:18 -2877.416737* 0.0088 FIRE: 15 19:11:18 -2877.416979* 0.0072 FIRE: 16 19:11:18 -2877.417186* 0.0067 FIRE: 17 19:11:18 -2877.417338* 0.0059 FIRE: 18 19:11:18 -2877.417428* 0.0099 FIRE: 19 19:11:18 -2877.417473* 0.0128 FIRE: 20 19:11:18 -2877.417504* 0.0140 FIRE: 21 19:11:18 -2877.417513* 0.0138 FIRE: 22 19:11:18 -2877.417532* 0.0133 FIRE: 23 19:11:18 -2877.417559* 0.0126 FIRE: 24 19:11:18 -2877.417591* 0.0117 FIRE: 25 19:11:18 -2877.417628* 0.0106 FIRE: 26 19:11:18 -2877.417666* 0.0093 FIRE: 27 19:11:18 -2877.417703* 0.0078 FIRE: 28 19:11:18 -2877.417741* 0.0061 FIRE: 29 19:11:18 -2877.417776* 0.0042 FIRE: 30 19:11:18 -2877.417803* 0.0025 FIRE: 31 19:11:18 -2877.417820* 0.0022 FIRE: 32 19:11:18 -2877.417826* 0.0027 FIRE: 33 19:11:18 -2877.417826* 0.0027 FIRE: 34 19:11:18 -2877.417827* 0.0026 FIRE: 35 19:11:18 -2877.417829* 0.0025 FIRE: 36 19:11:18 -2877.417831* 0.0024 FIRE: 37 19:11:18 -2877.417834* 0.0022 FIRE: 38 19:11:18 -2877.417837* 0.0020 FIRE: 39 19:11:18 -2877.417840* 0.0018 FIRE: 40 19:11:18 -2877.417844* 0.0016 FIRE: 41 19:11:18 -2877.417848* 0.0013 FIRE: 42 19:11:18 -2877.417852* 0.0011 FIRE: 43 19:11:18 -2877.417856* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.811104 Iterations: 419 Function evaluations: 740 Current VFE: 1.8111038456754613 Energy of Supercell: -2885.0000001551084 Unrelaxed Cell Volume: 7514.4002660308415 Current Relaxed Cell Volume: 7510.681124296891 Current Relaxation Volume: 3.7191417339508916 Current Cell: [[1.95836261e+01 0.00000000e+00 0.00000000e+00] [1.70901801e-07 1.95836261e+01 0.00000000e+00] [1.20088944e-07 6.19335626e-08 1.95836260e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:37 -2877.418896* 0.0015 FIRE: 1 19:11:37 -2877.418898* 0.0014 FIRE: 2 19:11:37 -2877.418900* 0.0013 FIRE: 3 19:11:37 -2877.418904* 0.0010 FIRE: 4 19:11:37 -2877.418908* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.811092 Iterations: 145 Function evaluations: 318 Current VFE: 1.8110918453676277 Energy of Supercell: -2885.0000001551084 Unrelaxed Cell Volume: 7514.4002660308415 Current Relaxed Cell Volume: 7510.677525586421 Current Relaxation Volume: 3.7227404444201966 Current Cell: [[1.95836232e+01 0.00000000e+00 0.00000000e+00] [1.75931318e-07 1.95836228e+01 0.00000000e+00] [1.21026459e-07 6.09247888e-08 1.95836229e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:42 -2877.418908* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.811092 Iterations: 113 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:46 -2877.418908* 0.0007 FIRE: 1 19:11:46 -2877.418909* 0.0007 FIRE: 2 19:11:46 -2877.418911* 0.0007 FIRE: 3 19:11:46 -2877.418913* 0.0006 FIRE: 4 19:11:46 -2877.418916* 0.0006 FIRE: 5 19:11:46 -2877.418918* 0.0005 FIRE: 6 19:11:46 -2877.418921* 0.0004 FIRE: 7 19:11:46 -2877.418924* 0.0004 FIRE: 8 19:11:46 -2877.418926* 0.0003 FIRE: 9 19:11:46 -2877.418928* 0.0001 FIRE: 10 19:11:46 -2877.418929* 0.0001 FIRE: 11 19:11:46 -2877.418929* 0.0001 FIRE: 12 19:11:46 -2877.418929* 0.0001 FIRE: 13 19:11:46 -2877.418929* 0.0001 FIRE: 14 19:11:46 -2877.418929* 0.0001 FIRE: 15 19:11:46 -2877.418929* 0.0001 FIRE: 16 19:11:46 -2877.418929* 0.0001 FIRE: 17 19:11:46 -2877.418929* 0.0000 FIRE: 18 19:11:46 -2877.418929* 0.0000 FIRE: 19 19:11:47 -2877.418929* 0.0000 FIRE: 20 19:11:47 -2877.418929* 0.0000 Optimization terminated successfully. Current function value: 1.811071 Iterations: 193 Function evaluations: 452 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.8110714170197753 Vacancy Formation Energy (unrelaxed): 1.8379335357321906 Unrelaxed Cell Volume: 7514.4002660308415 Relaxed Cell Volume: 7510.677525586421 Relaxation Volume: 3.7227404444201966 Relaxed Cell Vector: [19.583617043776556, 1.8097798575044183e-07, 19.58361651807453, 1.2015444134647532e-07, 6.111519189304517e-08, 19.583616435909754] Unrelaxed Cell Vector: [19.586858004331592, 0.0, 19.586858004331592, 0.0, 0.0, 19.586858004331592] Relaxed Cell: [[1.95836170e+01 0.00000000e+00 0.00000000e+00] [1.80977986e-07 1.95836165e+01 0.00000000e+00] [1.20154441e-07 6.11151919e-08 1.95836164e+01]] Unrelaxed Cell: [[19.586858 0. 0. ] [ 0. 19.586858 0. ] [ 0. 0. 19.586858]] Supercell Size: 6 Unrelaxed Cell: [[23.50422961 0. 0. ] [ 0. 23.50422961 0. ] [ 0. 0. 23.50422961]] Unrelaxed Cell Vector: [23.50422960519791, 0.0, 23.50422960519791, 0.0, 0.0, 23.50422960519791] Unrelaxed Cell Energy: -4985.280000268159 Energy of Unrelaxed Cell With Vacancy: -4985.280000268159 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:55 -4977.672067* 0.1155 FIRE: 1 19:11:55 -4977.674685* 0.1068 FIRE: 2 19:11:55 -4977.679244* 0.0903 FIRE: 3 19:11:55 -4977.684610* 0.0677 FIRE: 4 19:11:55 -4977.689549* 0.0477 FIRE: 5 19:11:55 -4977.693113* 0.0273 FIRE: 6 19:11:55 -4977.694930* 0.0235 FIRE: 7 19:11:55 -4977.695296* 0.0263 FIRE: 8 19:11:55 -4977.695371* 0.0256 FIRE: 9 19:11:55 -4977.695516* 0.0242 FIRE: 10 19:11:55 -4977.695718* 0.0221 FIRE: 11 19:11:55 -4977.695962* 0.0195 FIRE: 12 19:11:55 -4977.696229* 0.0163 FIRE: 13 19:11:55 -4977.696500* 0.0127 FIRE: 14 19:11:55 -4977.696757* 0.0088 FIRE: 15 19:11:55 -4977.697006* 0.0073 FIRE: 16 19:11:55 -4977.697224* 0.0067 FIRE: 17 19:11:55 -4977.697391* 0.0059 FIRE: 18 19:11:55 -4977.697502* 0.0099 FIRE: 19 19:11:55 -4977.697577* 0.0130 FIRE: 20 19:11:55 -4977.697645* 0.0143 FIRE: 21 19:11:55 -4977.697733* 0.0135 FIRE: 22 19:11:55 -4977.697850* 0.0106 FIRE: 23 19:11:55 -4977.697973* 0.0075 FIRE: 24 19:11:55 -4977.698055* 0.0043 FIRE: 25 19:11:55 -4977.698051* 0.0049 FIRE: 26 19:11:55 -4977.698060* 0.0046 FIRE: 27 19:11:55 -4977.698077* 0.0041 FIRE: 28 19:11:55 -4977.698097* 0.0034 FIRE: 29 19:11:55 -4977.698120* 0.0028 FIRE: 30 19:11:56 -4977.698140* 0.0022 FIRE: 31 19:11:56 -4977.698157* 0.0017 FIRE: 32 19:11:56 -4977.698169* 0.0017 FIRE: 33 19:11:56 -4977.698177* 0.0023 FIRE: 34 19:11:56 -4977.698183* 0.0025 FIRE: 35 19:11:56 -4977.698188* 0.0023 FIRE: 36 19:11:56 -4977.698193* 0.0016 FIRE: 37 19:11:56 -4977.698197* 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.811198 Iterations: 406 Function evaluations: 720 Current VFE: 1.8111979073219118 Energy of Supercell: -4985.280000268159 Unrelaxed Cell Volume: 12984.883659701305 Current Relaxed Cell Volume: 12981.15609328785 Current Relaxation Volume: 3.727566413455861 Current Cell: [[ 2.35019810e+01 0.00000000e+00 0.00000000e+00] [ 7.13770680e-07 2.35019799e+01 0.00000000e+00] [ 3.41726784e-07 -9.46119389e-08 2.35019799e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:15 -4977.698802* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.811198 Iterations: 116 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:22 -4977.698802* 0.0008 FIRE: 1 19:12:22 -4977.698804* 0.0007 FIRE: 2 19:12:22 -4977.698806* 0.0006 FIRE: 3 19:12:22 -4977.698809* 0.0006 FIRE: 4 19:12:22 -4977.698812* 0.0005 FIRE: 5 19:12:22 -4977.698813* 0.0003 FIRE: 6 19:12:22 -4977.698813* 0.0004 FIRE: 7 19:12:22 -4977.698813* 0.0003 FIRE: 8 19:12:22 -4977.698813* 0.0003 FIRE: 9 19:12:22 -4977.698813* 0.0003 FIRE: 10 19:12:22 -4977.698813* 0.0003 FIRE: 11 19:12:22 -4977.698814* 0.0002 FIRE: 12 19:12:22 -4977.698814* 0.0002 FIRE: 13 19:12:22 -4977.698814* 0.0001 FIRE: 14 19:12:22 -4977.698814* 0.0001 FIRE: 15 19:12:22 -4977.698814* 0.0001 FIRE: 16 19:12:22 -4977.698814* 0.0001 FIRE: 17 19:12:23 -4977.698814* 0.0001 FIRE: 18 19:12:23 -4977.698814* 0.0001 FIRE: 19 19:12:23 -4977.698814* 0.0002 FIRE: 20 19:12:23 -4977.698814* 0.0002 Optimization terminated successfully. Current function value: 1.811186 Iterations: 172 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.8111859001646735 Vacancy Formation Energy (unrelaxed): 1.8379335357321906 Unrelaxed Cell Volume: 12984.883659701305 Relaxed Cell Volume: 12981.15609328785 Relaxation Volume: 3.727566413455861 Relaxed Cell Vector: [23.501979390666946, 7.130351043455069e-07, 23.50197976263678, 3.4936777116069155e-07, -9.475031806437687e-08, 23.501979414263722] Unrelaxed Cell Vector: [23.50422960519791, 0.0, 23.50422960519791, 0.0, 0.0, 23.50422960519791] Relaxed Cell: [[ 2.35019794e+01 0.00000000e+00 0.00000000e+00] [ 7.13035104e-07 2.35019798e+01 0.00000000e+00] [ 3.49367771e-07 -9.47503181e-08 2.35019794e+01]] Unrelaxed Cell: [[23.50422961 0. 0. ] [ 0. 23.50422961 0. ] [ 0. 0. 23.50422961]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.8379335357326454, 1.8379335357321906, 1.8379335357321906] Formation Energy By Size: [1.8108987332118431, 1.8110714170197753, 1.8111859001646735] Relaxation Volume By Size: [3.7282823805639964, 3.7227404444201966, 3.727566413455861] [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: [1.83793354 1.83793354] Fitting Results: (array([1.83793354e+00, 5.95914342e-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: [1.81089873 1.81107142] Fitting Results: (array([ 1.81125259, -0.02264706]), 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: [3.72828238 3.72274044] Fitting Results: (array([3.71692595, 0.7268113 ]), 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: [1.83793354 1.83793354] Fitting Results: (array([ 1.83793354e+00, -9.31677597e-14]), 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: [1.81107142 1.8111859 ] Fitting Results: (array([ 1.81134316, -0.03396753]), 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: [3.72274044 3.72756641] Fitting Results: (array([ 3.73419549, -1.43188092]), 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: [1.83793354 1.83793354 1.83793354] Fitting Results: (array([1.83793354e+00, 4.44949819e-11]), array([1.23499055e-26]), 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: [1.81089873 1.81107142 1.8111859 ] Fitting Results: (array([ 1.81129242, -0.02552583]), array([4.44529954e-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: [3.72828238 3.72274044 3.72756641] Fitting Results: (array([3.72452129, 0.17786032]), array([1.61641766e-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: [1.83793354 1.83793354 1.83793354] Fitting Results: (array([ 1.83793354e+00, -2.58786209e-10, 1.05288580e-09]), 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: [1.81089873 1.81107142 1.8111859 ] Fitting Results: (array([ 1.81141633, -0.08306508, 0.19975606]), 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: [3.72828238 3.72274044 3.72756641] Fitting Results: (array([ 3.74814836, -10.79425775, 38.09133938]), 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: [1.83793354 1.83793354 1.83793354] Fitting Results: (array([ 1.83793354e+00, -1.15578459e-10, 2.03523476e-09]), 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: [1.81089873 1.81107142 1.8111859 ] Fitting Results: (array([ 1.81139502, -0.05589536, 0.3861297 ]), 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: [3.72828238 3.72274044 3.72756641] Fitting Results: (array([ 3.74408485, -5.61328295, 73.63079471]), 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: [1.83793354 1.83793354 1.83793354] Fitting Results: (array([ 1.83793354e+00, -6.85372334e-11, 5.42670091e-09]), 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: [1.81089873 1.81107142 1.8111859 ] Fitting Results: (array([ 1.81138129, -0.04697058, 1.02956693]), 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: [3.72828238 3.72274044 3.72756641] Fitting Results: (array([ 3.74146688, -3.91142298, 196.32737666]), 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: [[1.8379335357317126, 1.837933535732191], [1.8379335357319233], [1.8379335357325775], [1.837933535732465], [1.8379335357323916]] Formation Energy Fits By Size: [[1.811252593473998, 1.8113431572318417], [1.8112924244122575], [1.8114163279500985], [1.81139501836392], [1.8113812893404064]] Relaxation Volume Fits By Size: [[3.7169259540398145, 3.7341954918015543], [3.7245212869712967], [3.7481483633706403], [3.7440848537286953], [3.741466876122284]] [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" 1.837933535732191 "source-unit" "eV" "source-std-uncert-value" 1.2007157238258521e-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" 3.917371600866318 "source-unit" "angstrom" } "host-b" { "source-value" 3.917371600866318 "source-unit" "angstrom" } "host-c" { "source-value" 3.917371600866318 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.770000000310325 "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" 3.917371600866318 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.917371600866318 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.917371600866318 "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" [ "Cu" ] } } { "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" 1.8113431572318417 "source-unit" "eV" "source-std-uncert-value" 7.414934817763536e-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" 3.917371600866318 "source-unit" "angstrom" } "host-b" { "source-value" 3.917371600866318 "source-unit" "angstrom" } "host-c" { "source-value" 3.917371600866318 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.770000000310325 "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" 3.917371600866318 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.917371600866318 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.917371600866318 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.7341954918015543 "source-unit" "angstrom^3" "source-std-uncert-value" 0.014008136490352392 } "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" 3.917371600866318 "source-unit" "angstrom" } "host-b" { "source-value" 3.917371600866318 "source-unit" "angstrom" } "host-c" { "source-value" 3.917371600866318 "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" [ "Cu" ] } } ]