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: Ca fcc LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [4.840916037559509] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[19.36366415 0. 0. ] [ 0. 19.36366415 0. ] [ 0. 0. 19.36366415]] Unrelaxed Cell Vector: [19.363664150238037, 0.0, 19.363664150238037, 0.0, 0.0, 19.363664150238037] Unrelaxed Cell Energy: -282.76251711505137 Energy of Unrelaxed Cell With Vacancy: -282.76251711505137 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:36 -280.553435* 0.1003 FIRE: 1 16:24:36 -280.554743* 0.0951 FIRE: 2 16:24:36 -280.557077* 0.0848 FIRE: 3 16:24:36 -280.559946* 0.0702 FIRE: 4 16:24:36 -280.562766* 0.0521 FIRE: 5 16:24:36 -280.565011* 0.0318 FIRE: 6 16:24:36 -280.566353* 0.0160 FIRE: 7 16:24:36 -280.566787* 0.0171 FIRE: 8 16:24:36 -280.566814* 0.0169 FIRE: 9 16:24:36 -280.566867* 0.0165 FIRE: 10 16:24:36 -280.566941* 0.0158 FIRE: 11 16:24:36 -280.567034* 0.0149 FIRE: 12 16:24:36 -280.567140* 0.0139 FIRE: 13 16:24:36 -280.567252* 0.0126 FIRE: 14 16:24:36 -280.567364* 0.0113 FIRE: 15 16:24:36 -280.567483* 0.0096 FIRE: 16 16:24:36 -280.567601* 0.0077 FIRE: 17 16:24:36 -280.567707* 0.0055 FIRE: 18 16:24:36 -280.567793* 0.0054 FIRE: 19 16:24:36 -280.567857* 0.0071 FIRE: 20 16:24:36 -280.567905* 0.0081 FIRE: 21 16:24:36 -280.567946* 0.0083 FIRE: 22 16:24:36 -280.567990* 0.0073 FIRE: 23 16:24:36 -280.568031* 0.0050 FIRE: 24 16:24:36 -280.568050* 0.0033 FIRE: 25 16:24:36 -280.568053* 0.0033 FIRE: 26 16:24:36 -280.568057* 0.0031 FIRE: 27 16:24:36 -280.568064* 0.0029 FIRE: 28 16:24:36 -280.568072* 0.0027 FIRE: 29 16:24:36 -280.568081* 0.0024 FIRE: 30 16:24:36 -280.568090* 0.0020 FIRE: 31 16:24:36 -280.568098* 0.0017 FIRE: 32 16:24:36 -280.568107* 0.0012 FIRE: 33 16:24:36 -280.568114* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.089837 Iterations: 413 Function evaluations: 730 Current VFE: 1.0898365139995008 Energy of Supercell: -282.76251711505137 Unrelaxed Cell Volume: 7260.434711886275 Current Relaxed Cell Volume: 7259.351707152473 Current Relaxation Volume: 1.0830047338022268 Current Cell: [[ 1.93627016e+01 0.00000000e+00 0.00000000e+00] [-4.93256003e-07 1.93627001e+01 0.00000000e+00] [ 4.23892470e-07 7.19246218e-07 1.93627022e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:01 -280.568140* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.089837 Iterations: 119 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:09 -280.568140* 0.0008 FIRE: 1 16:25:09 -280.568140* 0.0008 FIRE: 2 16:25:09 -280.568142* 0.0007 FIRE: 3 16:25:09 -280.568143* 0.0007 FIRE: 4 16:25:09 -280.568145* 0.0006 FIRE: 5 16:25:09 -280.568148* 0.0005 FIRE: 6 16:25:09 -280.568150* 0.0004 FIRE: 7 16:25:09 -280.568152* 0.0003 FIRE: 8 16:25:09 -280.568153* 0.0003 FIRE: 9 16:25:09 -280.568154* 0.0002 FIRE: 10 16:25:09 -280.568154* 0.0002 FIRE: 11 16:25:09 -280.568154* 0.0002 FIRE: 12 16:25:09 -280.568154* 0.0002 FIRE: 13 16:25:09 -280.568154* 0.0002 FIRE: 14 16:25:09 -280.568154* 0.0002 FIRE: 15 16:25:09 -280.568154* 0.0002 FIRE: 16 16:25:09 -280.568154* 0.0002 FIRE: 17 16:25:09 -280.568154* 0.0002 FIRE: 18 16:25:09 -280.568154* 0.0001 FIRE: 19 16:25:09 -280.568154* 0.0001 FIRE: 20 16:25:09 -280.568154* 0.0001 Optimization terminated successfully. Current function value: 1.089822 Iterations: 180 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.0898219576844212 Vacancy Formation Energy (unrelaxed): 1.1045410824833084 Unrelaxed Cell Volume: 7260.434711886275 Relaxed Cell Volume: 7259.351707152473 Relaxation Volume: 1.0830047338022268 Relaxed Cell Vector: [19.36270892124346, -4.942143869728482e-07, 19.362708941461356, 4.3369762453594764e-07, 7.23709009344683e-07, 19.362709450199652] Unrelaxed Cell Vector: [19.363664150238037, 0.0, 19.363664150238037, 0.0, 0.0, 19.363664150238037] Relaxed Cell: [[ 1.93627089e+01 0.00000000e+00 0.00000000e+00] [-4.94214387e-07 1.93627089e+01 0.00000000e+00] [ 4.33697625e-07 7.23709009e-07 1.93627095e+01]] Unrelaxed Cell: [[19.36366415 0. 0. ] [ 0. 19.36366415 0. ] [ 0. 0. 19.36366415]] Supercell Size: 5 Unrelaxed Cell: [[24.20458019 0. 0. ] [ 0. 24.20458019 0. ] [ 0. 0. 24.20458019]] Unrelaxed Cell Vector: [24.204580187797546, 0.0, 24.204580187797546, 0.0, 0.0, 24.204580187797546] Unrelaxed Cell Energy: -552.2705412402769 Energy of Unrelaxed Cell With Vacancy: -552.2705412402769 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:21 -550.061459* 0.1003 FIRE: 1 16:25:21 -550.062767* 0.0951 FIRE: 2 16:25:21 -550.065102* 0.0848 FIRE: 3 16:25:21 -550.067971* 0.0702 FIRE: 4 16:25:22 -550.070791* 0.0521 FIRE: 5 16:25:22 -550.073038* 0.0318 FIRE: 6 16:25:22 -550.074381* 0.0160 FIRE: 7 16:25:22 -550.074818* 0.0171 FIRE: 8 16:25:22 -550.074845* 0.0169 FIRE: 9 16:25:22 -550.074897* 0.0165 FIRE: 10 16:25:22 -550.074972* 0.0158 FIRE: 11 16:25:22 -550.075065* 0.0149 FIRE: 12 16:25:22 -550.075171* 0.0139 FIRE: 13 16:25:23 -550.075283* 0.0126 FIRE: 14 16:25:23 -550.075397* 0.0113 FIRE: 15 16:25:23 -550.075516* 0.0096 FIRE: 16 16:25:23 -550.075634* 0.0077 FIRE: 17 16:25:23 -550.075740* 0.0055 FIRE: 18 16:25:23 -550.075826* 0.0054 FIRE: 19 16:25:23 -550.075889* 0.0071 FIRE: 20 16:25:23 -550.075935* 0.0081 FIRE: 21 16:25:23 -550.075975* 0.0082 FIRE: 22 16:25:23 -550.076020* 0.0072 FIRE: 23 16:25:23 -550.076067* 0.0050 FIRE: 24 16:25:23 -550.076100* 0.0034 FIRE: 25 16:25:23 -550.076097* 0.0024 FIRE: 26 16:25:23 -550.076100* 0.0024 FIRE: 27 16:25:23 -550.076107* 0.0023 FIRE: 28 16:25:23 -550.076116* 0.0022 FIRE: 29 16:25:23 -550.076127* 0.0020 FIRE: 30 16:25:23 -550.076139* 0.0019 FIRE: 31 16:25:24 -550.076151* 0.0018 FIRE: 32 16:25:24 -550.076162* 0.0016 FIRE: 33 16:25:24 -550.076173* 0.0014 FIRE: 34 16:25:24 -550.076183* 0.0011 FIRE: 35 16:25:24 -550.076191* 0.0007 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.089796 Iterations: 308 Function evaluations: 568 Current VFE: 1.0897961030619854 Energy of Supercell: -552.2705412402769 Unrelaxed Cell Volume: 14180.536546652893 Current Relaxed Cell Volume: 14179.456236754066 Current Relaxation Volume: 1.0803098988271813 Current Cell: [[ 2.42039639e+01 0.00000000e+00 0.00000000e+00] [-1.89499320e-06 2.42039666e+01 0.00000000e+00] [ 9.26796039e-07 -1.65627253e-06 2.42039661e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:26:10 -550.076204* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.089796 Iterations: 118 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:26:29 -550.076204* 0.0007 FIRE: 1 16:26:29 -550.076205* 0.0007 FIRE: 2 16:26:29 -550.076206* 0.0006 FIRE: 3 16:26:29 -550.076207* 0.0005 FIRE: 4 16:26:29 -550.076209* 0.0004 FIRE: 5 16:26:29 -550.076210* 0.0004 FIRE: 6 16:26:29 -550.076212* 0.0004 FIRE: 7 16:26:29 -550.076213* 0.0003 FIRE: 8 16:26:29 -550.076214* 0.0003 FIRE: 9 16:26:30 -550.076214* 0.0003 FIRE: 10 16:26:30 -550.076215* 0.0002 FIRE: 11 16:26:30 -550.076215* 0.0003 FIRE: 12 16:26:30 -550.076216* 0.0003 FIRE: 13 16:26:30 -550.076216* 0.0003 FIRE: 14 16:26:30 -550.076216* 0.0003 FIRE: 15 16:26:30 -550.076216* 0.0003 FIRE: 16 16:26:30 -550.076216* 0.0002 FIRE: 17 16:26:30 -550.076216* 0.0002 FIRE: 18 16:26:30 -550.076216* 0.0002 FIRE: 19 16:26:30 -550.076216* 0.0001 FIRE: 20 16:26:30 -550.076216* 0.0001 Optimization terminated successfully. Current function value: 1.089784 Iterations: 184 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.089784021816854 Vacancy Formation Energy (unrelaxed): 1.104541082470405 Unrelaxed Cell Volume: 14180.536546652893 Relaxed Cell Volume: 14179.456236754066 Relaxation Volume: 1.0803098988271813 Relaxed Cell Vector: [24.20396881630643, -1.9304474975016553e-06, 24.20396954833695, 9.537792904684983e-07, -1.6845873745251745e-06, 24.20397063248387] Unrelaxed Cell Vector: [24.204580187797546, 0.0, 24.204580187797546, 0.0, 0.0, 24.204580187797546] Relaxed Cell: [[ 2.42039688e+01 0.00000000e+00 0.00000000e+00] [-1.93044750e-06 2.42039695e+01 0.00000000e+00] [ 9.53779290e-07 -1.68458737e-06 2.42039706e+01]] Unrelaxed Cell: [[24.20458019 0. 0. ] [ 0. 24.20458019 0. ] [ 0. 0. 24.20458019]] Supercell Size: 6 Unrelaxed Cell: [[29.04549623 0. 0. ] [ 0. 29.04549623 0. ] [ 0. 0. 29.04549623]] Unrelaxed Cell Vector: [29.045496225357056, 0.0, 29.045496225357056, 0.0, 0.0, 29.045496225357056] Unrelaxed Cell Energy: -954.32349526212 Energy of Unrelaxed Cell With Vacancy: -954.32349526212 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:27:00 -952.114413* 0.1003 FIRE: 1 16:27:00 -952.115721* 0.0951 FIRE: 2 16:27:00 -952.118056* 0.0848 FIRE: 3 16:27:00 -952.120925* 0.0702 FIRE: 4 16:27:00 -952.123745* 0.0521 FIRE: 5 16:27:00 -952.125992* 0.0318 FIRE: 6 16:27:00 -952.127336* 0.0160 FIRE: 7 16:27:00 -952.127772* 0.0171 FIRE: 8 16:27:00 -952.127799* 0.0169 FIRE: 9 16:27:00 -952.127851* 0.0165 FIRE: 10 16:27:00 -952.127926* 0.0158 FIRE: 11 16:27:00 -952.128019* 0.0149 FIRE: 12 16:27:00 -952.128125* 0.0139 FIRE: 13 16:27:00 -952.128238* 0.0126 FIRE: 14 16:27:00 -952.128351* 0.0113 FIRE: 15 16:27:00 -952.128470* 0.0096 FIRE: 16 16:27:00 -952.128588* 0.0077 FIRE: 17 16:27:01 -952.128694* 0.0055 FIRE: 18 16:27:01 -952.128780* 0.0054 FIRE: 19 16:27:01 -952.128844* 0.0071 FIRE: 20 16:27:01 -952.128890* 0.0081 FIRE: 21 16:27:01 -952.128931* 0.0082 FIRE: 22 16:27:01 -952.128975* 0.0072 FIRE: 23 16:27:01 -952.129021* 0.0050 FIRE: 24 16:27:01 -952.129053* 0.0034 FIRE: 25 16:27:01 -952.129048* 0.0024 FIRE: 26 16:27:01 -952.129051* 0.0024 FIRE: 27 16:27:01 -952.129058* 0.0023 FIRE: 28 16:27:01 -952.129067* 0.0022 FIRE: 29 16:27:01 -952.129078* 0.0020 FIRE: 30 16:27:01 -952.129091* 0.0019 FIRE: 31 16:27:01 -952.129103* 0.0018 FIRE: 32 16:27:01 -952.129116* 0.0016 FIRE: 33 16:27:01 -952.129128* 0.0014 FIRE: 34 16:27:01 -952.129140* 0.0011 FIRE: 35 16:27:01 -952.129149* 0.0007 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.089797 Iterations: 278 Function evaluations: 528 Current VFE: 1.0897973316084517 Energy of Supercell: -954.32349526212 Unrelaxed Cell Volume: 24503.967152616173 Current Relaxed Cell Volume: 24502.889095215316 Current Relaxation Volume: 1.0780574008567783 Current Cell: [[ 2.90450712e+01 0.00000000e+00 0.00000000e+00] [-1.01801271e-06 2.90450699e+01 0.00000000e+00] [-2.53702693e-07 1.45099136e-06 2.90450697e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:28:10 -952.129157* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.089797 Iterations: 115 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:28:40 -952.129157* 0.0007 FIRE: 1 16:28:40 -952.129158* 0.0007 FIRE: 2 16:28:40 -952.129159* 0.0006 FIRE: 3 16:28:40 -952.129161* 0.0005 FIRE: 4 16:28:40 -952.129163* 0.0005 FIRE: 5 16:28:40 -952.129165* 0.0004 FIRE: 6 16:28:40 -952.129167* 0.0004 FIRE: 7 16:28:40 -952.129169* 0.0004 FIRE: 8 16:28:40 -952.129170* 0.0003 FIRE: 9 16:28:40 -952.129172* 0.0003 FIRE: 10 16:28:40 -952.129174* 0.0002 FIRE: 11 16:28:40 -952.129175* 0.0004 FIRE: 12 16:28:40 -952.129175* 0.0005 FIRE: 13 16:28:40 -952.129175* 0.0004 FIRE: 14 16:28:40 -952.129175* 0.0004 FIRE: 15 16:28:40 -952.129175* 0.0004 FIRE: 16 16:28:40 -952.129176* 0.0003 FIRE: 17 16:28:40 -952.129176* 0.0003 FIRE: 18 16:28:40 -952.129176* 0.0002 FIRE: 19 16:28:40 -952.129176* 0.0002 FIRE: 20 16:28:40 -952.129176* 0.0002 Optimization terminated successfully. Current function value: 1.089778 Iterations: 192 Function evaluations: 448 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.0897778302652341 Vacancy Formation Energy (unrelaxed): 1.1045410824764303 Unrelaxed Cell Volume: 24503.967152616173 Relaxed Cell Volume: 24502.889095215316 Relaxation Volume: 1.0780574008567783 Relaxed Cell Vector: [29.04507205113467, -1.0461270323287687e-06, 29.045073518606124, -2.549967020786641e-07, 1.4829084096820357e-06, 29.04507290948203] Unrelaxed Cell Vector: [29.045496225357056, 0.0, 29.045496225357056, 0.0, 0.0, 29.045496225357056] Relaxed Cell: [[ 2.90450721e+01 0.00000000e+00 0.00000000e+00] [-1.04612703e-06 2.90450735e+01 0.00000000e+00] [-2.54996702e-07 1.48290841e-06 2.90450729e+01]] Unrelaxed Cell: [[29.04549623 0. 0. ] [ 0. 29.04549623 0. ] [ 0. 0. 29.04549623]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1045410824833084, 1.104541082470405, 1.1045410824764303] Formation Energy By Size: [1.0898219576844212, 1.089784021816854, 1.0897778302652341] Relaxation Volume By Size: [1.0830047338022268, 1.0803098988271813, 1.0780574008567783] [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: [1.10454108 1.10454108] Fitting Results: (array([1.10454108e+00, 1.69224050e-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: [1.08982196 1.08978402] Fitting Results: (array([1.08974422, 0.0049752 ]), 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: [1.08300473 1.0803099 ] Fitting Results: (array([1.07748253, 0.35342098]), 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: [1.10454108 1.10454108] Fitting Results: (array([ 1.10454108e+00, -1.78775213e-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: [1.08978402 1.08977783] Fitting Results: (array([1.08976933, 0.00183705]), 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: [1.0803099 1.0780574] Fitting Results: (array([1.07496331, 0.66832357]), 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: [1.10454108 1.10454108 1.10454108] Fitting Results: (array([1.10454108e+00, 8.07277892e-10]), array([4.200759e-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: [1.08982196 1.08978402 1.08977783] Fitting Results: (array([1.08975526, 0.00417717]), array([3.41599565e-11]), 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: [1.08300473 1.0803099 1.0780574 ] Fitting Results: (array([1.07637455, 0.43350006]), array([3.43973202e-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: [1.10454108 1.10454108 1.10454108] Fitting Results: (array([ 1.10454108e+00, -1.68806745e-08, 6.14063570e-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: [1.08982196 1.08978402 1.08977783] Fitting Results: (array([ 1.08978961, -0.01177325, 0.05537428]), 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: [1.08300473 1.0803099 1.0780574 ] Fitting Results: (array([ 1.07292791, 2.03407489, -5.55663352]), 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: [1.10454108 1.10454108 1.10454108] Fitting Results: (array([ 1.10454108e+00, -8.52851909e-09, 1.18698868e-07]), 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: [1.08982196 1.08978402 1.08977783] Fitting Results: (array([ 1.0897837 , -0.00424155, 0.10703883]), 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: [1.08300473 1.0803099 1.0780574 ] Fitting Results: (array([ 1.07352068, 1.27829211, -10.74100698]), 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: [1.10454108 1.10454108 1.10454108] Fitting Results: (array([ 1.10454108e+00, -5.78498152e-09, 3.16495801e-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: [1.08982196 1.08978402 1.08977783] Fitting Results: (array([ 1.0897799 , -0.00176752, 0.28540575]), 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: [1.08300473 1.0803099 1.0780574 ] Fitting Results: (array([ 1.07390259, 1.03003064, -28.63956217]), 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: [[1.1045410824568664, 1.104541082484707], [1.1045410824691113], [1.1045410825072006], [1.1045410825006499], [1.104541082496429]] Formation Energy Fits By Size: [[1.089744220250881, 1.0897693253866356], [1.0897552617661188], [1.0897896090062515], [1.089783701786116], [1.0897798959701104]] Relaxation Volume Fits By Size: [[1.0774825309845095, 1.074963310238093], [1.0763745499510327], [1.0729279133436365], [1.0735206841481881], [1.073902585713285]] [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" 1.104541082484707 "source-unit" "eV" "source-std-uncert-value" 1.9501343217611306e-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" 4.840916037559509 "source-unit" "angstrom" } "host-b" { "source-value" 4.840916037559509 "source-unit" "angstrom" } "host-c" { "source-value" 4.840916037559509 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.104541082480486 "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" 4.840916037559509 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.840916037559509 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.840916037559509 "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" [ "Ca" ] } } { "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" 1.0897693253866356 "source-unit" "eV" "source-std-uncert-value" 2.8137654699957908e-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" 4.840916037559509 "source-unit" "angstrom" } "host-b" { "source-value" 4.840916037559509 "source-unit" "angstrom" } "host-c" { "source-value" 4.840916037559509 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.104541082480486 "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" 4.840916037559509 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.840916037559509 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.840916037559509 "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" [ "Ca" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.074963310238093 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0067950758262229835 } "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" 4.840916037559509 "source-unit" "angstrom" } "host-b" { "source-value" 4.840916037559509 "source-unit" "angstrom" } "host-c" { "source-value" 4.840916037559509 "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" [ "Ca" ] } } ]