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: Ag fcc Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ag__MO_137719994600_004 [4.097743973135948] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.39097589 0. 0. ] [ 0. 16.39097589 0. ] [ 0. 0. 16.39097589]] Unrelaxed Cell Vector: [16.390975892543793, 0.0, 16.390975892543793, 0.0, 0.0, 16.390975892543793] Unrelaxed Cell Energy: -722.642946902041 Energy of Unrelaxed Cell With Vacancy: -722.642946902041 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:45 -716.997299* 0.4249 FIRE: 1 18:56:45 -717.020482* 0.3813 FIRE: 2 18:56:45 -717.057174* 0.2991 FIRE: 3 18:56:45 -717.092735* 0.1878 FIRE: 4 18:56:45 -717.114731* 0.0736 FIRE: 5 18:56:45 -717.119741* 0.0849 FIRE: 6 18:56:45 -717.120484* 0.0826 FIRE: 7 18:56:45 -717.121877* 0.0781 FIRE: 8 18:56:45 -717.123744* 0.0715 FIRE: 9 18:56:45 -717.125859* 0.0631 FIRE: 10 18:56:45 -717.127976* 0.0532 FIRE: 11 18:56:45 -717.129870* 0.0421 FIRE: 12 18:56:45 -717.131380* 0.0305 FIRE: 13 18:56:45 -717.132533* 0.0229 FIRE: 14 18:56:45 -717.133276* 0.0357 FIRE: 15 18:56:45 -717.133749* 0.0450 FIRE: 16 18:56:45 -717.134217* 0.0489 FIRE: 17 18:56:45 -717.134893* 0.0460 FIRE: 18 18:56:45 -717.135751* 0.0351 FIRE: 19 18:56:45 -717.136420* 0.0163 FIRE: 20 18:56:45 -717.136363* 0.0115 FIRE: 21 18:56:45 -717.136402* 0.0112 FIRE: 22 18:56:45 -717.136476* 0.0106 FIRE: 23 18:56:45 -717.136577* 0.0097 FIRE: 24 18:56:45 -717.136696* 0.0089 FIRE: 25 18:56:45 -717.136821* 0.0079 FIRE: 26 18:56:45 -717.136942* 0.0072 FIRE: 27 18:56:45 -717.137051* 0.0069 FIRE: 28 18:56:45 -717.137153* 0.0063 FIRE: 29 18:56:45 -717.137240* 0.0053 FIRE: 30 18:56:45 -717.137307* 0.0044 FIRE: 31 18:56:45 -717.137351* 0.0041 FIRE: 32 18:56:45 -717.137365* 0.0031 FIRE: 33 18:56:45 -717.137366* 0.0030 FIRE: 34 18:56:45 -717.137370* 0.0029 FIRE: 35 18:56:45 -717.137374* 0.0027 FIRE: 36 18:56:45 -717.137379* 0.0025 FIRE: 37 18:56:45 -717.137385* 0.0022 FIRE: 38 18:56:45 -717.137391* 0.0019 FIRE: 39 18:56:45 -717.137396* 0.0015 FIRE: 40 18:56:45 -717.137401* 0.0011 FIRE: 41 18:56:45 -717.137406* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.682438 Iterations: 458 Function evaluations: 794 Current VFE: 2.682438269514023 Energy of Supercell: -722.642946902041 Unrelaxed Cell Volume: 4403.666634019023 Current Relaxed Cell Volume: 4401.702840799421 Current Relaxation Volume: 1.9637932196019392 Current Cell: [[ 1.63885390e+01 0.00000000e+00 0.00000000e+00] [-1.78264626e-07 1.63885392e+01 0.00000000e+00] [ 4.59386559e-07 5.35767649e-09 1.63885388e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:08 -717.137685* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.682438 Iterations: 114 Function evaluations: 283 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:17 -717.137685* 0.0010 FIRE: 1 18:57:17 -717.137686* 0.0009 FIRE: 2 18:57:17 -717.137687* 0.0008 FIRE: 3 18:57:17 -717.137689* 0.0007 FIRE: 4 18:57:17 -717.137691* 0.0005 FIRE: 5 18:57:17 -717.137693* 0.0004 FIRE: 6 18:57:17 -717.137694* 0.0003 FIRE: 7 18:57:17 -717.137694* 0.0004 FIRE: 8 18:57:17 -717.137694* 0.0004 FIRE: 9 18:57:17 -717.137694* 0.0003 FIRE: 10 18:57:17 -717.137694* 0.0003 FIRE: 11 18:57:17 -717.137694* 0.0003 FIRE: 12 18:57:17 -717.137694* 0.0003 FIRE: 13 18:57:17 -717.137694* 0.0002 FIRE: 14 18:57:17 -717.137694* 0.0002 FIRE: 15 18:57:17 -717.137694* 0.0002 FIRE: 16 18:57:17 -717.137694* 0.0001 FIRE: 17 18:57:17 -717.137694* 0.0001 FIRE: 18 18:57:17 -717.137695* 0.0001 FIRE: 19 18:57:17 -717.137695* 0.0001 FIRE: 20 18:57:17 -717.137695* 0.0001 Optimization terminated successfully. Current function value: 2.682428 Iterations: 188 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 2.682428283859167 Vacancy Formation Energy (unrelaxed): 2.822824011338639 Unrelaxed Cell Volume: 4403.666634019023 Relaxed Cell Volume: 4401.702840799421 Relaxation Volume: 1.9637932196019392 Relaxed Cell Vector: [16.388532102018473, -1.8336522546806394e-07, 16.38853233342088, 4.7668377995036424e-07, 5.372270754926077e-09, 16.38853233690903] Unrelaxed Cell Vector: [16.390975892543793, 0.0, 16.390975892543793, 0.0, 0.0, 16.390975892543793] Relaxed Cell: [[ 1.63885321e+01 0.00000000e+00 0.00000000e+00] [-1.83365225e-07 1.63885323e+01 0.00000000e+00] [ 4.76683780e-07 5.37227075e-09 1.63885323e+01]] Unrelaxed Cell: [[16.39097589 0. 0. ] [ 0. 16.39097589 0. ] [ 0. 0. 16.39097589]] Supercell Size: 5 Unrelaxed Cell: [[20.48871987 0. 0. ] [ 0. 20.48871987 0. ] [ 0. 0. 20.48871987]] Unrelaxed Cell Vector: [20.48871986567974, 0.0, 20.48871986567974, 0.0, 0.0, 20.48871986567974] Unrelaxed Cell Energy: -1411.4120056683519 Energy of Unrelaxed Cell With Vacancy: -1411.4120056683519 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:31 -1405.766358* 0.4249 FIRE: 1 18:57:31 -1405.789541* 0.3813 FIRE: 2 18:57:31 -1405.826231* 0.2991 FIRE: 3 18:57:31 -1405.861789* 0.1878 FIRE: 4 18:57:31 -1405.883775* 0.0736 FIRE: 5 18:57:31 -1405.888778* 0.0850 FIRE: 6 18:57:31 -1405.889523* 0.0827 FIRE: 7 18:57:31 -1405.890919* 0.0782 FIRE: 8 18:57:31 -1405.892793* 0.0716 FIRE: 9 18:57:31 -1405.894918* 0.0632 FIRE: 10 18:57:31 -1405.897046* 0.0533 FIRE: 11 18:57:31 -1405.898954* 0.0423 FIRE: 12 18:57:31 -1405.900478* 0.0306 FIRE: 13 18:57:31 -1405.901641* 0.0230 FIRE: 14 18:57:31 -1405.902384* 0.0358 FIRE: 15 18:57:31 -1405.902842* 0.0451 FIRE: 16 18:57:31 -1405.903280* 0.0490 FIRE: 17 18:57:31 -1405.903929* 0.0460 FIRE: 18 18:57:31 -1405.904802* 0.0351 FIRE: 19 18:57:31 -1405.905594* 0.0164 FIRE: 20 18:57:31 -1405.905825* 0.0124 FIRE: 21 18:57:31 -1405.905872* 0.0121 FIRE: 22 18:57:31 -1405.905960* 0.0114 FIRE: 23 18:57:31 -1405.906080* 0.0106 FIRE: 24 18:57:31 -1405.906220* 0.0094 FIRE: 25 18:57:31 -1405.906367* 0.0081 FIRE: 26 18:57:31 -1405.906508* 0.0071 FIRE: 27 18:57:31 -1405.906635* 0.0065 FIRE: 28 18:57:31 -1405.906751* 0.0055 FIRE: 29 18:57:31 -1405.906849* 0.0046 FIRE: 30 18:57:31 -1405.906925* 0.0037 FIRE: 31 18:57:31 -1405.906976* 0.0034 FIRE: 32 18:57:31 -1405.906998* 0.0028 FIRE: 33 18:57:32 -1405.907000* 0.0028 FIRE: 34 18:57:32 -1405.907005* 0.0027 FIRE: 35 18:57:32 -1405.907012* 0.0025 FIRE: 36 18:57:32 -1405.907020* 0.0024 FIRE: 37 18:57:32 -1405.907030* 0.0023 FIRE: 38 18:57:32 -1405.907039* 0.0022 FIRE: 39 18:57:32 -1405.907048* 0.0021 FIRE: 40 18:57:32 -1405.907058* 0.0019 FIRE: 41 18:57:32 -1405.907066* 0.0016 FIRE: 42 18:57:32 -1405.907073* 0.0013 FIRE: 43 18:57:32 -1405.907079* 0.0012 FIRE: 44 18:57:32 -1405.907083* 0.0014 FIRE: 45 18:57:32 -1405.907087* 0.0015 FIRE: 46 18:57:32 -1405.907092* 0.0014 FIRE: 47 18:57:32 -1405.907098* 0.0013 FIRE: 48 18:57:32 -1405.907104* 0.0011 FIRE: 49 18:57:32 -1405.907109* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.681928 Iterations: 409 Function evaluations: 736 Current VFE: 2.681927531162728 Energy of Supercell: -1411.4120056683519 Unrelaxed Cell Volume: 8600.911394568395 Current Relaxed Cell Volume: 8598.938744691382 Current Relaxation Volume: 1.9726498770123726 Current Cell: [[ 2.04871543e+01 0.00000000e+00 0.00000000e+00] [-3.59823757e-07 2.04871528e+01 0.00000000e+00] [ 2.59876000e-07 6.75664427e-07 2.04871530e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:41 -1405.907254* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.681928 Iterations: 121 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:45 -1405.907254* 0.0009 FIRE: 1 18:57:45 -1405.907255* 0.0008 FIRE: 2 18:57:45 -1405.907257* 0.0007 FIRE: 3 18:57:45 -1405.907259* 0.0005 FIRE: 4 18:57:45 -1405.907261* 0.0005 FIRE: 5 18:57:45 -1405.907262* 0.0005 FIRE: 6 18:57:45 -1405.907263* 0.0004 FIRE: 7 18:57:45 -1405.907263* 0.0005 FIRE: 8 18:57:45 -1405.907263* 0.0005 FIRE: 9 18:57:45 -1405.907263* 0.0005 FIRE: 10 18:57:45 -1405.907264* 0.0004 FIRE: 11 18:57:45 -1405.907264* 0.0004 FIRE: 12 18:57:45 -1405.907264* 0.0004 FIRE: 13 18:57:45 -1405.907264* 0.0003 FIRE: 14 18:57:45 -1405.907264* 0.0002 FIRE: 15 18:57:45 -1405.907264* 0.0002 FIRE: 16 18:57:45 -1405.907264* 0.0002 FIRE: 17 18:57:45 -1405.907265* 0.0002 FIRE: 18 18:57:45 -1405.907265* 0.0002 FIRE: 19 18:57:45 -1405.907265* 0.0002 FIRE: 20 18:57:45 -1405.907265* 0.0002 Optimization terminated successfully. Current function value: 2.681917 Iterations: 165 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 2.6819166642465007 Vacancy Formation Energy (unrelaxed): 2.822824011336934 Unrelaxed Cell Volume: 8600.911394568395 Relaxed Cell Volume: 8598.938744691382 Relaxation Volume: 1.9726498770123726 Relaxed Cell Vector: [20.487154218227435, -3.704297180611235e-07, 20.487152679675205, 2.675359532200385e-07, 6.497013030862219e-07, 20.487152916329876] Unrelaxed Cell Vector: [20.48871986567974, 0.0, 20.48871986567974, 0.0, 0.0, 20.48871986567974] Relaxed Cell: [[ 2.04871542e+01 0.00000000e+00 0.00000000e+00] [-3.70429718e-07 2.04871527e+01 0.00000000e+00] [ 2.67535953e-07 6.49701303e-07 2.04871529e+01]] Unrelaxed Cell: [[20.48871987 0. 0. ] [ 0. 20.48871987 0. ] [ 0. 0. 20.48871987]] Supercell Size: 6 Unrelaxed Cell: [[24.58646384 0. 0. ] [ 0. 24.58646384 0. ] [ 0. 0. 24.58646384]] Unrelaxed Cell Vector: [24.58646383881569, 0.0, 24.58646383881569, 0.0, 0.0, 24.58646383881569] Unrelaxed Cell Energy: -2438.919945794173 Energy of Unrelaxed Cell With Vacancy: -2438.919945794173 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:54 -2433.274298* 0.4249 FIRE: 1 18:57:54 -2433.297481* 0.3813 FIRE: 2 18:57:54 -2433.334172* 0.2991 FIRE: 3 18:57:54 -2433.369730* 0.1878 FIRE: 4 18:57:54 -2433.391715* 0.0736 FIRE: 5 18:57:54 -2433.396717* 0.0850 FIRE: 6 18:57:54 -2433.397462* 0.0827 FIRE: 7 18:57:54 -2433.398858* 0.0782 FIRE: 8 18:57:54 -2433.400732* 0.0716 FIRE: 9 18:57:54 -2433.402856* 0.0632 FIRE: 10 18:57:54 -2433.404983* 0.0533 FIRE: 11 18:57:54 -2433.406890* 0.0423 FIRE: 12 18:57:54 -2433.408413* 0.0306 FIRE: 13 18:57:54 -2433.409576* 0.0230 FIRE: 14 18:57:54 -2433.410320* 0.0358 FIRE: 15 18:57:54 -2433.410782* 0.0451 FIRE: 16 18:57:54 -2433.411227* 0.0490 FIRE: 17 18:57:54 -2433.411885* 0.0460 FIRE: 18 18:57:54 -2433.412764* 0.0351 FIRE: 19 18:57:54 -2433.413549* 0.0164 FIRE: 20 18:57:54 -2433.413746* 0.0122 FIRE: 21 18:57:54 -2433.413791* 0.0119 FIRE: 22 18:57:54 -2433.413877* 0.0113 FIRE: 23 18:57:54 -2433.413995* 0.0104 FIRE: 24 18:57:54 -2433.414134* 0.0092 FIRE: 25 18:57:54 -2433.414281* 0.0079 FIRE: 26 18:57:54 -2433.414425* 0.0071 FIRE: 27 18:57:54 -2433.414557* 0.0065 FIRE: 28 18:57:54 -2433.414684* 0.0056 FIRE: 29 18:57:54 -2433.414798* 0.0043 FIRE: 30 18:57:54 -2433.414894* 0.0032 FIRE: 31 18:57:54 -2433.414970* 0.0033 FIRE: 32 18:57:54 -2433.415019* 0.0029 FIRE: 33 18:57:54 -2433.415035* 0.0047 FIRE: 34 18:57:54 -2433.415038* 0.0046 FIRE: 35 18:57:54 -2433.415045* 0.0045 FIRE: 36 18:57:54 -2433.415054* 0.0043 FIRE: 37 18:57:54 -2433.415065* 0.0040 FIRE: 38 18:57:54 -2433.415078* 0.0037 FIRE: 39 18:57:54 -2433.415091* 0.0033 FIRE: 40 18:57:54 -2433.415105* 0.0029 FIRE: 41 18:57:54 -2433.415119* 0.0025 FIRE: 42 18:57:54 -2433.415134* 0.0019 FIRE: 43 18:57:54 -2433.415148* 0.0019 FIRE: 44 18:57:54 -2433.415161* 0.0018 FIRE: 45 18:57:54 -2433.415171* 0.0016 FIRE: 46 18:57:54 -2433.415180* 0.0014 FIRE: 47 18:57:54 -2433.415189* 0.0015 FIRE: 48 18:57:54 -2433.415198* 0.0014 FIRE: 49 18:57:54 -2433.415208* 0.0011 FIRE: 50 18:57:54 -2433.415218* 0.0018 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.681819 Iterations: 298 Function evaluations: 565 Current VFE: 2.6818190994999895 Energy of Supercell: -2438.919945794173 Unrelaxed Cell Volume: 14862.3748898142 Current Relaxed Cell Volume: 14860.396382272249 Current Relaxation Volume: 1.9785075419513305 Current Cell: [[ 2.45853722e+01 0.00000000e+00 0.00000000e+00] [-1.01367370e-06 2.45853721e+01 0.00000000e+00] [ 6.90807084e-07 2.99881782e-07 2.45853741e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:20 -2433.415303* 0.0016 FIRE: 1 18:58:20 -2433.415304* 0.0015 FIRE: 2 18:58:20 -2433.415307* 0.0012 FIRE: 3 18:58:20 -2433.415311* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.681811 Iterations: 134 Function evaluations: 313 Current VFE: 2.681811089927578 Energy of Supercell: -2438.919945794173 Unrelaxed Cell Volume: 14862.3748898142 Current Relaxed Cell Volume: 14860.398676048882 Current Relaxation Volume: 1.9762137653178797 Current Cell: [[ 2.45853742e+01 0.00000000e+00 0.00000000e+00] [-1.01808736e-06 2.45853752e+01 0.00000000e+00] [ 7.07067626e-07 3.01761725e-07 2.45853727e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:42 -2433.415311* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.681811 Iterations: 105 Function evaluations: 272 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:02 -2433.415311* 0.0009 FIRE: 1 18:59:02 -2433.415311* 0.0009 FIRE: 2 18:59:02 -2433.415313* 0.0007 FIRE: 3 18:59:02 -2433.415315* 0.0006 FIRE: 4 18:59:02 -2433.415317* 0.0005 FIRE: 5 18:59:02 -2433.415318* 0.0004 FIRE: 6 18:59:02 -2433.415320* 0.0003 FIRE: 7 18:59:02 -2433.415321* 0.0003 FIRE: 8 18:59:02 -2433.415321* 0.0004 FIRE: 9 18:59:02 -2433.415322* 0.0005 FIRE: 10 18:59:02 -2433.415323* 0.0005 FIRE: 11 18:59:02 -2433.415324* 0.0004 FIRE: 12 18:59:02 -2433.415325* 0.0003 FIRE: 13 18:59:02 -2433.415326* 0.0001 FIRE: 14 18:59:02 -2433.415325* 0.0002 FIRE: 15 18:59:02 -2433.415325* 0.0002 FIRE: 16 18:59:02 -2433.415325* 0.0002 FIRE: 17 18:59:02 -2433.415326* 0.0002 FIRE: 18 18:59:02 -2433.415326* 0.0001 FIRE: 19 18:59:02 -2433.415326* 0.0001 FIRE: 20 18:59:02 -2433.415326* 0.0000 Optimization terminated successfully. Current function value: 2.681796 Iterations: 174 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 2.6817960769944875 Vacancy Formation Energy (unrelaxed): 2.8228240113271568 Unrelaxed Cell Volume: 14862.3748898142 Relaxed Cell Volume: 14860.398676048882 Relaxation Volume: 1.9762137653178797 Relaxed Cell Vector: [24.58537489739783, -1.0522002765769624e-06, 24.58537377624137, 6.869018508269453e-07, 3.050961368417061e-07, 24.585374599845945] Unrelaxed Cell Vector: [24.58646383881569, 0.0, 24.58646383881569, 0.0, 0.0, 24.58646383881569] Relaxed Cell: [[ 2.45853749e+01 0.00000000e+00 0.00000000e+00] [-1.05220028e-06 2.45853738e+01 0.00000000e+00] [ 6.86901851e-07 3.05096137e-07 2.45853746e+01]] Unrelaxed Cell: [[24.58646384 0. 0. ] [ 0. 24.58646384 0. ] [ 0. 0. 24.58646384]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [2.822824011338639, 2.822824011336934, 2.8228240113271568] Formation Energy By Size: [2.682428283859167, 2.6819166642465007, 2.6817960769944875] Relaxation Volume By Size: [1.9637932196019392, 1.9726498770123726, 1.9762137653178797] [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: [2.82282401 2.82282401] Fitting Results: (array([2.82282401e+00, 2.23539971e-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: [2.68242828 2.68191666] Fitting Results: (array([2.68137988, 0.06709765]), 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: [1.96379322 1.97264988] Fitting Results: (array([ 1.98194211, -1.16152884]), 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: [2.82282401 2.82282401] Fitting Results: (array([2.82282401e+00, 2.90095114e-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: [2.68191666 2.68179608] Fitting Results: (array([2.68163044, 0.03577864]), 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: [1.97264988 1.97621377] Fitting Results: (array([ 1.98110922, -1.05741741]), 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: [2.82282401 2.82282401 2.82282401] Fitting Results: (array([2.82282401e+00, 9.04501216e-10]), array([2.48617074e-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: [2.68242828 2.68191666 2.68179608] Fitting Results: (array([2.68149008, 0.05913329]), array([3.402424e-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: [1.96379322 1.97264988 1.97621377] Fitting Results: (array([ 1.98157579, -1.13505352]), array([3.75983659e-08]), 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: [2.82282401 2.82282401 2.82282401] Fitting Results: (array([ 2.82282401e+00, 1.45120266e-08, -4.72405479e-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: [2.68242828 2.68191666 2.68179608] Fitting Results: (array([ 2.68183287, -0.10005382, 0.55264172]), 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: [1.96379322 1.97264988 1.97621377] Fitting Results: (array([ 1.98043628, -0.60587993, -1.83710481]), 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: [2.82282401 2.82282401 2.82282401] Fitting Results: (array([ 2.82282401e+00, 8.08662678e-09, -9.13162714e-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: [2.68242828 2.68191666 2.68179608] Fitting Results: (array([ 2.68177391, -0.02488652, 1.06825986]), 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: [1.96379322 1.97264988 1.97621377] Fitting Results: (array([ 1.98063226, -0.85575283, -3.55113497]), 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: [2.82282401 2.82282401 2.82282401] Fitting Results: (array([ 2.82282401e+00, 5.97599479e-09, -2.43483505e-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: [2.68242828 2.68191666 2.68179608] Fitting Results: (array([ 2.68173593e+00, -1.95378926e-04, 2.84838235e+00]), 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: [1.96379322 1.97264988 1.97621377] Fitting Results: (array([ 1.98075853, -0.93783173, -9.46866071]), 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: [[2.8228240113351437, 2.822824011313727], [2.822824011325724], [2.822824011296423], [2.8228240113014627], [2.8228240113047076]] Formation Energy Fits By Size: [[2.681379883013537, 2.6816304351647995], [2.6814900786094933], [2.681832868028732], [2.6817739132902494], [2.6817359308074344]] Relaxation Volume Fits By Size: [[1.9819421077380721, 1.9811092162869832], [1.9815757929035887], [1.9804362841212018], [1.980632262872278], [1.980758525149681]] [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" 2.822824011313727 "source-unit" "eV" "source-std-uncert-value" 1.501293309048466e-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" 4.097743973135948 "source-unit" "angstrom" } "host-b" { "source-value" 4.097743973135948 "source-unit" "angstrom" } "host-c" { "source-value" 4.097743973135948 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.8228240113360643 "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" 4.097743973135948 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.097743973135948 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.097743973135948 "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" [ "Ag" ] } } { "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" 2.6816304351647995 "source-unit" "eV" "source-std-uncert-value" 0.0002029887990995998 } "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" 4.097743973135948 "source-unit" "angstrom" } "host-b" { "source-value" 4.097743973135948 "source-unit" "angstrom" } "host-c" { "source-value" 4.097743973135948 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.8228240113360643 "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" 4.097743973135948 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.097743973135948 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.097743973135948 "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" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.9811092162869832 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0009477486673104443 } "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" 4.097743973135948 "source-unit" "angstrom" } "host-b" { "source-value" 4.097743973135948 "source-unit" "angstrom" } "host-c" { "source-value" 4.097743973135948 "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" [ "Ag" ] } } ]