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_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 [4.0499990060925475] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.19999602 0. 0. ] [ 0. 16.19999602 0. ] [ 0. 0. 16.19999602]] Unrelaxed Cell Vector: [16.19999602437019, 0.0, 16.19999602437019, 0.0, 0.0, 16.19999602437019] Unrelaxed Cell Energy: -860.1600009910576 Energy of Unrelaxed Cell With Vacancy: -860.1600009910576 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:17 -856.064020* 0.1029 FIRE: 1 16:46:17 -856.067561* 0.0970 FIRE: 2 16:46:17 -856.074001* 0.0855 FIRE: 3 16:46:17 -856.082191* 0.0692 FIRE: 4 16:46:17 -856.090718* 0.0505 FIRE: 5 16:46:17 -856.098205* 0.0388 FIRE: 6 16:46:17 -856.103591* 0.0266 FIRE: 7 16:46:17 -856.106380* 0.0163 FIRE: 8 16:46:17 -856.106743* 0.0317 FIRE: 9 16:46:17 -856.106813* 0.0312 FIRE: 10 16:46:17 -856.106950* 0.0302 FIRE: 11 16:46:17 -856.107143* 0.0287 FIRE: 12 16:46:17 -856.107379* 0.0267 FIRE: 13 16:46:17 -856.107644* 0.0243 FIRE: 14 16:46:17 -856.107920* 0.0215 FIRE: 15 16:46:17 -856.108190* 0.0184 FIRE: 16 16:46:17 -856.108464* 0.0148 FIRE: 17 16:46:17 -856.108718* 0.0105 FIRE: 18 16:46:17 -856.108924* 0.0059 FIRE: 19 16:46:17 -856.109058* 0.0051 FIRE: 20 16:46:17 -856.109118* 0.0066 FIRE: 21 16:46:17 -856.109122* 0.0078 FIRE: 22 16:46:17 -856.109129* 0.0077 FIRE: 23 16:46:17 -856.109143* 0.0075 FIRE: 24 16:46:17 -856.109162* 0.0072 FIRE: 25 16:46:17 -856.109186* 0.0068 FIRE: 26 16:46:18 -856.109214* 0.0064 FIRE: 27 16:46:18 -856.109243* 0.0058 FIRE: 28 16:46:18 -856.109273* 0.0052 FIRE: 29 16:46:18 -856.109304* 0.0045 FIRE: 30 16:46:18 -856.109334* 0.0036 FIRE: 31 16:46:18 -856.109361* 0.0026 FIRE: 32 16:46:18 -856.109381* 0.0015 FIRE: 33 16:46:18 -856.109392* 0.0020 FIRE: 34 16:46:18 -856.109396* 0.0030 FIRE: 35 16:46:18 -856.109396* 0.0029 FIRE: 36 16:46:18 -856.109398* 0.0029 FIRE: 37 16:46:18 -856.109399* 0.0028 FIRE: 38 16:46:18 -856.109402* 0.0026 FIRE: 39 16:46:18 -856.109404* 0.0025 FIRE: 40 16:46:18 -856.109407* 0.0023 FIRE: 41 16:46:18 -856.109410* 0.0021 FIRE: 42 16:46:18 -856.109413* 0.0018 FIRE: 43 16:46:18 -856.109417* 0.0015 FIRE: 44 16:46:18 -856.109420* 0.0012 FIRE: 45 16:46:18 -856.109424* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.689365 Iterations: 549 Function evaluations: 927 Current VFE: 0.689365495111133 Energy of Supercell: -860.1600009910576 Unrelaxed Cell Volume: 4251.524869907904 Current Relaxed Cell Volume: 4246.951624668129 Current Relaxation Volume: 4.573245239775133 Current Cell: [[ 1.61941856e+01 0.00000000e+00 0.00000000e+00] [-4.75638331e-07 1.61941849e+01 0.00000000e+00] [ 2.36907459e-07 -1.91917675e-08 1.61941854e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:27 -856.110635* 0.0016 FIRE: 1 16:46:27 -856.110636* 0.0015 FIRE: 2 16:46:27 -856.110638* 0.0014 FIRE: 3 16:46:27 -856.110640* 0.0012 FIRE: 4 16:46:27 -856.110643* 0.0010 FIRE: 5 16:46:27 -856.110645* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.689355 Iterations: 131 Function evaluations: 312 Current VFE: 0.6893554849144721 Energy of Supercell: -860.1600009910576 Unrelaxed Cell Volume: 4251.524869907904 Current Relaxed Cell Volume: 4246.944732694495 Current Relaxation Volume: 4.580137213409216 Current Cell: [[ 1.61941767e+01 0.00000000e+00 0.00000000e+00] [-4.75590056e-07 1.61941764e+01 0.00000000e+00] [ 2.34786531e-07 -1.97853978e-08 1.61941765e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:30 -856.110646* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.689355 Iterations: 95 Function evaluations: 246 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:33 -856.110646* 0.0008 FIRE: 1 16:46:33 -856.110646* 0.0008 FIRE: 2 16:46:33 -856.110647* 0.0007 FIRE: 3 16:46:33 -856.110648* 0.0007 FIRE: 4 16:46:33 -856.110649* 0.0006 FIRE: 5 16:46:33 -856.110650* 0.0005 FIRE: 6 16:46:33 -856.110652* 0.0004 FIRE: 7 16:46:33 -856.110653* 0.0003 FIRE: 8 16:46:33 -856.110655* 0.0002 FIRE: 9 16:46:33 -856.110656* 0.0002 FIRE: 10 16:46:33 -856.110657* 0.0001 FIRE: 11 16:46:33 -856.110657* 0.0001 FIRE: 12 16:46:33 -856.110657* 0.0001 FIRE: 13 16:46:33 -856.110657* 0.0001 FIRE: 14 16:46:33 -856.110657* 0.0001 FIRE: 15 16:46:33 -856.110657* 0.0001 FIRE: 16 16:46:33 -856.110657* 0.0001 FIRE: 17 16:46:33 -856.110657* 0.0001 FIRE: 18 16:46:33 -856.110657* 0.0001 FIRE: 19 16:46:33 -856.110657* 0.0001 FIRE: 20 16:46:33 -856.110657* 0.0000 Optimization terminated successfully. Current function value: 0.689344 Iterations: 172 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6893440479465198 Vacancy Formation Energy (unrelaxed): 0.7359813147376144 Unrelaxed Cell Volume: 4251.524869907904 Relaxed Cell Volume: 4246.944732694495 Relaxation Volume: 4.580137213409216 Relaxed Cell Vector: [16.194162923872625, -4.859445279630166e-07, 16.19416291101004, 2.3841123946193844e-07, -1.9558134767067477e-08, 16.19416318429218] Unrelaxed Cell Vector: [16.19999602437019, 0.0, 16.19999602437019, 0.0, 0.0, 16.19999602437019] Relaxed Cell: [[ 1.61941629e+01 0.00000000e+00 0.00000000e+00] [-4.85944528e-07 1.61941629e+01 0.00000000e+00] [ 2.38411239e-07 -1.95581348e-08 1.61941632e+01]] Unrelaxed Cell: [[16.19999602 0. 0. ] [ 0. 16.19999602 0. ] [ 0. 0. 16.19999602]] Supercell Size: 5 Unrelaxed Cell: [[20.24999503 0. 0. ] [ 0. 20.24999503 0. ] [ 0. 0. 20.24999503]] Unrelaxed Cell Vector: [20.24999503046274, 0.0, 20.24999503046274, 0.0, 0.0, 20.24999503046274] Unrelaxed Cell Energy: -1680.000001935607 Energy of Unrelaxed Cell With Vacancy: -1680.000001935607 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:37 -1675.904021* 0.1029 FIRE: 1 16:46:37 -1675.907562* 0.0970 FIRE: 2 16:46:37 -1675.914002* 0.0855 FIRE: 3 16:46:37 -1675.922192* 0.0692 FIRE: 4 16:46:37 -1675.930719* 0.0505 FIRE: 5 16:46:37 -1675.938208* 0.0388 FIRE: 6 16:46:37 -1675.943600* 0.0266 FIRE: 7 16:46:37 -1675.946405* 0.0164 FIRE: 8 16:46:37 -1675.946801* 0.0317 FIRE: 9 16:46:37 -1675.946873* 0.0311 FIRE: 10 16:46:37 -1675.947012* 0.0301 FIRE: 11 16:46:37 -1675.947208* 0.0285 FIRE: 12 16:46:37 -1675.947448* 0.0265 FIRE: 13 16:46:37 -1675.947718* 0.0241 FIRE: 14 16:46:37 -1675.947999* 0.0213 FIRE: 15 16:46:37 -1675.948276* 0.0183 FIRE: 16 16:46:38 -1675.948558* 0.0146 FIRE: 17 16:46:38 -1675.948822* 0.0104 FIRE: 18 16:46:38 -1675.949043* 0.0057 FIRE: 19 16:46:38 -1675.949202* 0.0049 FIRE: 20 16:46:38 -1675.949298* 0.0065 FIRE: 21 16:46:38 -1675.949353* 0.0079 FIRE: 22 16:46:38 -1675.949400* 0.0091 FIRE: 23 16:46:38 -1675.949460* 0.0098 FIRE: 24 16:46:38 -1675.949536* 0.0089 FIRE: 25 16:46:38 -1675.949603* 0.0066 FIRE: 26 16:46:38 -1675.949627* 0.0050 FIRE: 27 16:46:38 -1675.949639* 0.0049 FIRE: 28 16:46:38 -1675.949660* 0.0047 FIRE: 29 16:46:38 -1675.949689* 0.0043 FIRE: 30 16:46:38 -1675.949723* 0.0039 FIRE: 31 16:46:38 -1675.949756* 0.0033 FIRE: 32 16:46:38 -1675.949787* 0.0030 FIRE: 33 16:46:38 -1675.949813* 0.0028 FIRE: 34 16:46:38 -1675.949834* 0.0023 FIRE: 35 16:46:38 -1675.949847* 0.0016 FIRE: 36 16:46:38 -1675.949853* 0.0012 FIRE: 37 16:46:38 -1675.949854* 0.0012 FIRE: 38 16:46:38 -1675.949855* 0.0011 FIRE: 39 16:46:38 -1675.949856* 0.0010 FIRE: 40 16:46:38 -1675.949858* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.689520 Iterations: 257 Function evaluations: 505 Current VFE: 0.6895200988740271 Energy of Supercell: -1680.000001935607 Unrelaxed Cell Volume: 8303.75951153888 Current Relaxed Cell Volume: 8299.17753528313 Current Relaxation Volume: 4.581976255749396 Current Cell: [[2.02462694e+01 0.00000000e+00 0.00000000e+00] [5.76758520e-05 2.02462699e+01 0.00000000e+00] [5.06797391e-05 3.66391310e-05 2.02462699e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:47 -1675.950482* 0.0010 FIRE: 1 16:46:47 -1675.950483* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.689519 Iterations: 274 Function evaluations: 529 Current VFE: 0.689518875619342 Energy of Supercell: -1680.000001935607 Unrelaxed Cell Volume: 8303.75951153888 Current Relaxed Cell Volume: 8299.176803619443 Current Relaxation Volume: 4.582707919436871 Current Cell: [[2.02462690e+01 0.00000000e+00 0.00000000e+00] [1.46110575e-06 2.02462689e+01 0.00000000e+00] [9.82087741e-07 4.14139230e-07 2.02462695e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:56 -1675.950483* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.689519 Iterations: 101 Function evaluations: 252 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:47:01 -1675.950483* 0.0010 FIRE: 1 16:47:01 -1675.950484* 0.0010 FIRE: 2 16:47:01 -1675.950486* 0.0009 FIRE: 3 16:47:01 -1675.950488* 0.0007 FIRE: 4 16:47:01 -1675.950490* 0.0006 FIRE: 5 16:47:01 -1675.950492* 0.0004 FIRE: 6 16:47:01 -1675.950493* 0.0004 FIRE: 7 16:47:01 -1675.950494* 0.0004 FIRE: 8 16:47:01 -1675.950494* 0.0004 FIRE: 9 16:47:01 -1675.950494* 0.0004 FIRE: 10 16:47:01 -1675.950494* 0.0004 FIRE: 11 16:47:01 -1675.950494* 0.0003 FIRE: 12 16:47:01 -1675.950495* 0.0003 FIRE: 13 16:47:01 -1675.950495* 0.0003 FIRE: 14 16:47:01 -1675.950495* 0.0002 FIRE: 15 16:47:01 -1675.950495* 0.0002 FIRE: 16 16:47:01 -1675.950495* 0.0002 FIRE: 17 16:47:01 -1675.950495* 0.0001 FIRE: 18 16:47:01 -1675.950495* 0.0002 FIRE: 19 16:47:01 -1675.950496* 0.0002 FIRE: 20 16:47:01 -1675.950496* 0.0002 Optimization terminated successfully. Current function value: 0.689506 Iterations: 168 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6895063873753315 Vacancy Formation Energy (unrelaxed): 0.735981314738865 Unrelaxed Cell Volume: 8303.75951153888 Relaxed Cell Volume: 8299.176803619443 Relaxation Volume: 4.582707919436871 Relaxed Cell Vector: [20.24627002586366, 1.4801479023065657e-06, 20.24626976253048, 9.947484904014603e-07, 4.187756928900814e-07, 20.24627013664636] Unrelaxed Cell Vector: [20.24999503046274, 0.0, 20.24999503046274, 0.0, 0.0, 20.24999503046274] Relaxed Cell: [[2.02462700e+01 0.00000000e+00 0.00000000e+00] [1.48014790e-06 2.02462698e+01 0.00000000e+00] [9.94748490e-07 4.18775693e-07 2.02462701e+01]] Unrelaxed Cell: [[20.24999503 0. 0. ] [ 0. 20.24999503 0. ] [ 0. 0. 20.24999503]] Supercell Size: 6 Unrelaxed Cell: [[24.29999404 0. 0. ] [ 0. 24.29999404 0. ] [ 0. 0. 24.29999404]] Unrelaxed Cell Vector: [24.299994036555283, 0.0, 24.299994036555283, 0.0, 0.0, 24.299994036555283] Unrelaxed Cell Energy: -2903.0400033449146 Energy of Unrelaxed Cell With Vacancy: -2903.0400033449146 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:47:08 -2898.944022* 0.1029 FIRE: 1 16:47:08 -2898.947564* 0.0970 FIRE: 2 16:47:08 -2898.954004* 0.0855 FIRE: 3 16:47:08 -2898.962193* 0.0692 FIRE: 4 16:47:08 -2898.970721* 0.0505 FIRE: 5 16:47:08 -2898.978209* 0.0388 FIRE: 6 16:47:08 -2898.983601* 0.0266 FIRE: 7 16:47:08 -2898.986407* 0.0164 FIRE: 8 16:47:08 -2898.986802* 0.0317 FIRE: 9 16:47:08 -2898.986873* 0.0311 FIRE: 10 16:47:08 -2898.987012* 0.0301 FIRE: 11 16:47:08 -2898.987207* 0.0285 FIRE: 12 16:47:08 -2898.987447* 0.0265 FIRE: 13 16:47:08 -2898.987716* 0.0241 FIRE: 14 16:47:08 -2898.987997* 0.0213 FIRE: 15 16:47:08 -2898.988273* 0.0183 FIRE: 16 16:47:08 -2898.988555* 0.0146 FIRE: 17 16:47:08 -2898.988820* 0.0104 FIRE: 18 16:47:08 -2898.989042* 0.0057 FIRE: 19 16:47:08 -2898.989202* 0.0049 FIRE: 20 16:47:08 -2898.989303* 0.0065 FIRE: 21 16:47:08 -2898.989366* 0.0079 FIRE: 22 16:47:08 -2898.989425* 0.0091 FIRE: 23 16:47:08 -2898.989505* 0.0098 FIRE: 24 16:47:08 -2898.989610* 0.0089 FIRE: 25 16:47:08 -2898.989718* 0.0066 FIRE: 26 16:47:08 -2898.989789* 0.0037 FIRE: 27 16:47:09 -2898.989800* 0.0036 FIRE: 28 16:47:09 -2898.989821* 0.0033 FIRE: 29 16:47:09 -2898.989849* 0.0033 FIRE: 30 16:47:09 -2898.989880* 0.0032 FIRE: 31 16:47:09 -2898.989911* 0.0031 FIRE: 32 16:47:09 -2898.989940* 0.0029 FIRE: 33 16:47:09 -2898.989963* 0.0026 FIRE: 34 16:47:09 -2898.989981* 0.0021 FIRE: 35 16:47:09 -2898.989993* 0.0014 FIRE: 36 16:47:09 -2898.989999* 0.0012 FIRE: 37 16:47:09 -2898.990002* 0.0012 FIRE: 38 16:47:09 -2898.990003* 0.0012 FIRE: 39 16:47:09 -2898.990004* 0.0011 FIRE: 40 16:47:09 -2898.990006* 0.0011 FIRE: 41 16:47:09 -2898.990009* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.689634 Iterations: 528 Function evaluations: 924 Current VFE: 0.6896343647035792 Energy of Supercell: -2903.0400033449146 Unrelaxed Cell Volume: 14348.896435939172 Current Relaxed Cell Volume: 14344.320679830871 Current Relaxation Volume: 4.575756108300993 Current Cell: [[ 2.42974103e+01 0.00000000e+00 0.00000000e+00] [-8.06559231e-07 2.42974107e+01 0.00000000e+00] [ 4.04904281e-07 -7.92366658e-07 2.42974112e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:47:33 -2898.990369* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.689634 Iterations: 106 Function evaluations: 261 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:47:39 -2898.990369* 0.0009 FIRE: 1 16:47:40 -2898.990371* 0.0009 FIRE: 2 16:47:40 -2898.990373* 0.0008 FIRE: 3 16:47:40 -2898.990377* 0.0008 FIRE: 4 16:47:40 -2898.990380* 0.0008 FIRE: 5 16:47:40 -2898.990383* 0.0007 FIRE: 6 16:47:40 -2898.990385* 0.0005 FIRE: 7 16:47:40 -2898.990386* 0.0004 FIRE: 8 16:47:40 -2898.990387* 0.0004 FIRE: 9 16:47:40 -2898.990387* 0.0004 FIRE: 10 16:47:40 -2898.990388* 0.0005 FIRE: 11 16:47:40 -2898.990388* 0.0008 FIRE: 12 16:47:40 -2898.990389* 0.0009 FIRE: 13 16:47:40 -2898.990390* 0.0008 FIRE: 14 16:47:40 -2898.990391* 0.0004 FIRE: 15 16:47:40 -2898.990391* 0.0004 FIRE: 16 16:47:40 -2898.990391* 0.0003 FIRE: 17 16:47:40 -2898.990391* 0.0003 FIRE: 18 16:47:40 -2898.990391* 0.0002 FIRE: 19 16:47:40 -2898.990392* 0.0001 FIRE: 20 16:47:40 -2898.990392* 0.0001 Optimization terminated successfully. Current function value: 0.689612 Iterations: 156 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6896116309167155 Vacancy Formation Energy (unrelaxed): 0.7359813147381828 Unrelaxed Cell Volume: 14348.896435939172 Relaxed Cell Volume: 14344.320679830871 Relaxation Volume: 4.575756108300993 Relaxed Cell Vector: [24.29740912644856, -8.227217471623355e-07, 24.29741017575352, 3.9761794745933993e-07, -8.070049773802125e-07, 24.29740942203504] Unrelaxed Cell Vector: [24.299994036555283, 0.0, 24.299994036555283, 0.0, 0.0, 24.299994036555283] Relaxed Cell: [[ 2.42974091e+01 0.00000000e+00 0.00000000e+00] [-8.22721747e-07 2.42974102e+01 0.00000000e+00] [ 3.97617947e-07 -8.07004977e-07 2.42974094e+01]] Unrelaxed Cell: [[24.29999404 0. 0. ] [ 0. 24.29999404 0. ] [ 0. 0. 24.29999404]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7359813147376144, 0.735981314738865, 0.7359813147381828] Formation Energy By Size: [0.6893440479465198, 0.6895063873753315, 0.6896116309167155] Relaxation Volume By Size: [4.580137213409216, 4.582707919436871, 4.575756108300993] [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: [0.73598131 0.73598131] Fitting Results: (array([ 7.35981315e-01, -1.64010316e-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: [0.68934405 0.68950639] Fitting Results: (array([ 0.68967671, -0.02129042]), 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: [4.58013721 4.58270792] Fitting Results: (array([ 4.58540505, -0.33714177]), 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: [0.73598131 0.73598131] Fitting Results: (array([7.35981315e-01, 2.02365940e-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: [0.68950639 0.68961163] Fitting Results: (array([ 0.6897562 , -0.03122611]), 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: [4.58270792 4.57575611] Fitting Results: (array([4.56620692, 2.06262528]), 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: [0.73598131 0.73598131 0.73598131] Fitting Results: (array([ 7.35981315e-01, -7.08591258e-11]), array([4.65748256e-25]), 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: [0.68934405 0.68950639 0.68961163] Fitting Results: (array([ 0.68971167, -0.02381704]), array([3.42427074e-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: [4.58013721 4.58270792 4.57575611] Fitting Results: (array([4.5769615 , 0.27311403]), array([1.99760818e-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: [0.73598131 0.73598131 0.73598131] Fitting Results: (array([ 7.35981315e-01, 1.79161093e-09, -6.46584171e-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: [0.68934405 0.68950639 0.68961163] Fitting Results: (array([ 0.68982042, -0.07431778, 0.17532082]), 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: [4.58013721 4.58270792 4.57575611] Fitting Results: (array([ 4.55069584, 12.47055804, -42.34524057]), 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: [0.73598131 0.73598131 0.73598131] Fitting Results: (array([ 7.35981315e-01, 9.12162648e-10, -1.24985120e-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: [0.68934405 0.68950639 0.68961163] Fitting Results: (array([ 0.68980171, -0.0504716 , 0.33889623]), 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: [4.58013721 4.58270792 4.57575611] Fitting Results: (array([ 4.55521315, 6.71099097, -81.85361202]), 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: [0.73598131 0.73598131 0.73598131] Fitting Results: (array([ 7.35981315e-01, 6.23279196e-10, -3.33257313e-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: [0.68934405 0.68950639 0.68961163] Fitting Results: (array([ 0.68978966, -0.04263855, 0.90362475]), 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: [4.58013721 4.58270792 4.57575611] Fitting Results: (array([ 4.55812349, 4.8190735 , -218.25249858]), 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: [[0.7359813147401766, 0.735981314737246], [0.7359813147388878], [0.7359813147348777], [0.7359813147355676], [0.7359813147360114]] Formation Energy Fits By Size: [[0.6896767107104778, 0.6897561962208145], [0.6897116693134564], [0.6898204163020133], [0.689801713419394], [0.6897896638041136]] Relaxation Volume Fits By Size: [[4.585405053629817, 4.566206917180282], [4.5769615017519385], [4.55069584004887], [4.555213147555672], [4.558123491306792]] [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" 0.735981314737246 "source-unit" "eV" "source-std-uncert-value" 2.2733786863682448e-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" 4.0499990060925475 "source-unit" "angstrom" } "host-b" { "source-value" 4.0499990060925475 "source-unit" "angstrom" } "host-c" { "source-value" 4.0499990060925475 "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" 3.360000003871351 "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" 4.0499990060925475 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0499990060925475 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0499990060925475 "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" 0.6897561962208145 "source-unit" "eV" "source-std-uncert-value" 6.81252074810816e-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" 4.0499990060925475 "source-unit" "angstrom" } "host-b" { "source-value" 4.0499990060925475 "source-unit" "angstrom" } "host-c" { "source-value" 4.0499990060925475 "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" 3.360000003871351 "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" 4.0499990060925475 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0499990060925475 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0499990060925475 "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" 4.566206917180282 "source-unit" "angstrom^3" "source-std-uncert-value" 0.015646127770813575 } "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" 4.0499990060925475 "source-unit" "angstrom" } "host-b" { "source-value" 4.0499990060925475 "source-unit" "angstrom" } "host-c" { "source-value" 4.0499990060925475 "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" ] } } ]